============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 24 1.000 2.521 -23.688 -16.436 -99.200 -91.000 HIS 28 0.900 1.609 -29.402 -15.637 -99.200 -91.000 TYR 42 0.840 -0.050 -18.337 14.078 -99.200 -91.000 TYR 53 0.840 7.287 -8.665 -9.644 -99.200 -91.000 PHE 66 1.000 17.660 -7.116 -12.121 -99.200 -91.000 PHE 69 1.000 20.038 -11.593 -20.130 -99.200 -91.000 PHE 92 1.000 10.642 0.743 -18.449 -99.200 -91.000 TRP 93 1.040 13.887 -2.895 -25.048 -99.200 -91.000 TRP6 93 1.020 12.839 -1.218 -26.323 -99.200 -91.000 TRP 108 1.040 11.488 5.682 -28.392 -99.200 -91.000 TRP6 108 1.020 10.192 4.583 -26.770 -99.200 -91.000 TRP 113 1.040 11.266 6.785 -19.251 -99.200 -91.000 TRP6 113 1.020 12.812 5.440 -18.116 -99.200 -91.000 HIS 122 0.900 -2.212 18.646 -8.522 -99.200 -91.000 PHE 130 1.000 4.189 17.666 1.488 -99.200 -91.000 HIS 135 0.900 11.863 9.923 6.018 -99.200 -91.000 PHE 153 1.000 -6.277 1.428 -15.380 -99.200 -91.000 TYR 157 0.840 -12.545 1.037 -14.080 -99.200 -91.000 TYR 166 0.840 -9.047 -2.615 -17.383 -99.200 -91.000 TRP 167 1.040 -1.924 -3.967 -23.315 -99.200 -91.000 TRP6 167 1.020 -0.137 -2.846 -24.373 -99.200 -91.000 TYR 171 0.840 4.123 2.029 -23.027 -99.200 -91.000 TYR 189 0.840 19.649 16.406 -2.107 -99.200 -91.000 TYR 193 0.840 17.981 17.245 2.754 -99.200 -91.000 TRP 208 1.040 14.792 8.643 -15.439 -99.200 -91.000 TRP6 208 1.020 15.144 6.876 -13.930 -99.200 -91.000 HIS 210 0.900 24.610 14.244 -17.096 -99.200 -91.000 PHE 212 1.000 17.243 11.589 -9.081 -99.200 -91.000 TYR 218 0.840 25.167 15.820 -5.070 -99.200 -91.000 PHE 223 1.000 25.894 11.773 -6.729 -99.200 -91.000 TYR 230 0.840 21.061 3.921 -4.928 -99.200 -91.000 HIS 234 0.900 19.715 0.384 -4.665 -99.200 -91.000 HIS 237 0.900 16.305 -8.640 -4.441 -99.200 -91.000 HIS 245 0.900 2.347 -9.251 -1.642 -99.200 -91.000 HIS 248 0.900 0.980 -8.997 -8.022 -99.200 -91.000 TYR 258 0.840 0.652 9.083 -12.025 -99.200 -91.000 PHE 261 1.000 6.805 4.491 -7.266 -99.200 -91.000 HIS 273 0.900 11.244 -3.199 1.111 -99.200 -91.000 TRP 283 1.040 23.940 0.191 14.320 -99.200 -91.000 TRP6 283 1.020 25.760 -1.041 13.510 -99.200 -91.000 TYR 300 0.840 27.669 0.882 18.448 -99.200 -91.000 TRP 302 1.040 27.507 -9.892 21.108 -99.200 -91.000 TRP6 302 1.020 25.633 -11.302 20.986 -99.200 -91.000 TYR 314 0.840 25.644 -7.093 8.015 -99.200 -91.000 HIS 316 0.900 16.628 -10.693 1.057 -99.200 -91.000 TYR 326 0.840 28.115 -5.888 1.537 -99.200 -91.000 PHE 332 1.000 31.016 3.332 -7.973 -99.200 -91.000 HIS 336 0.900 34.764 4.002 -9.218 -99.200 -91.000 PHE 343 1.000 35.172 0.183 0.864 -99.200 -91.000 TYR 350 0.840 31.250 -9.526 3.834 -99.200 -91.000 TRP 367 1.040 25.924 -14.984 4.933 -99.200 -91.000 TRP6 367 1.020 28.202 -14.947 5.516 -99.200 -91.000 HIS 373 0.900 29.573 -1.465 0.321 -99.200 -91.000 TYR 380 0.840 34.575 9.175 -2.289 -99.200 -91.000 TYR 381 0.840 31.228 9.514 -5.528 -99.200 -91.000 TYR 388 0.840 16.707 12.809 -1.496 -99.200 -91.000 TYR 389 0.840 22.013 8.344 2.276 -99.200 -91.000 PHE 393 1.000 15.585 -0.062 -2.098 -99.200 -91.000 TRP 407 1.040 5.192 -7.791 -19.270 -99.200 -91.000 TRP6 407 1.020 4.387 -8.972 -21.131 -99.200 -91.000 PHE 413 1.000 -0.507 -12.123 -13.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5ctsA1 ALA 1 HA -0.00 -0.06 0.18 -0.75 4.34 3.70 5ctsA1 ALA 1 HB3 -0.00 -0.04 0.04 -0.04 1.41 1.37 5ctsA1 SER 2 H -0.00 0.00 0.07 -0.55 8.46 7.99 5ctsA1 SER 2 HA -0.00 -0.03 0.33 -0.75 4.49 4.04 5ctsA1 SER 2 HB2 -0.00 0.02 -0.17 -0.04 3.95 3.75 5ctsA1 SER 2 HB3 -0.01 0.10 0.07 -0.04 3.93 4.05 5ctsA1 SER 3 H -0.01 0.05 0.10 -0.55 8.46 8.06 5ctsA1 SER 3 HA -0.03 0.18 0.61 -0.75 4.49 4.50 5ctsA1 SER 3 HB2 0.01 0.02 -0.02 -0.04 3.95 3.91 5ctsA1 SER 3 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 5ctsA1 THR 4 H -0.08 0.11 0.12 -0.55 8.28 7.88 5ctsA1 THR 4 HA -0.19 0.15 0.60 -0.75 4.39 4.19 5ctsA1 THR 4 HB -0.42 0.01 0.09 -0.04 4.32 3.96 5ctsA1 THR 4 HG23 -0.46 -0.02 -0.13 -0.04 1.22 0.57 5ctsA1 ASN 5 H -0.28 0.20 0.08 -0.55 8.53 7.99 5ctsA1 ASN 5 HA -1.01 0.11 0.76 -0.75 4.76 3.87 5ctsA1 ASN 5 HB2 -0.13 0.17 -0.31 -0.04 2.88 2.56 5ctsA1 ASN 5 HB3 -0.13 -0.03 0.06 -0.04 2.79 2.66 5ctsA1 ASN 5 HD21 0.09 0.03 -0.02 -0.04 7.03 7.09 5ctsA1 ASN 5 HD22 0.05 0.07 -0.04 -0.04 7.74 7.78 5ctsA1 LEU 6 H -0.99 0.24 0.11 -0.55 8.37 7.18 5ctsA1 LEU 6 HA -0.47 0.08 0.38 -0.75 4.35 3.58 5ctsA1 LEU 6 HB2 -0.04 0.03 0.12 -0.04 1.64 1.71 5ctsA1 LEU 6 HB3 0.37 0.01 0.10 -0.04 1.64 2.08 5ctsA1 LEU 6 HG 0.01 0.02 -0.15 -0.04 1.64 1.47 5ctsA1 LEU 6 HD13 -1.16 -0.00 0.05 -0.04 0.93 -0.22 5ctsA1 LEU 6 HD23 0.23 0.02 -0.02 -0.04 0.89 1.08 5ctsA1 LYS 7 H -0.07 0.11 -0.17 -0.55 8.42 7.74 5ctsA1 LYS 7 HA -0.34 0.09 0.38 -0.75 4.32 3.69 5ctsA1 LYS 7 HB2 -0.40 -0.01 0.08 -0.04 1.87 1.49 5ctsA1 LYS 7 HB3 -0.14 0.05 -0.05 -0.04 1.79 1.61 5ctsA1 LYS 7 HG2 -0.10 0.01 0.03 -0.04 1.46 1.35 5ctsA1 LYS 7 HG3 -0.95 0.01 0.04 -0.04 1.46 0.51 5ctsA1 LYS 7 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.46 5ctsA1 LYS 7 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.47 5ctsA1 LYS 7 HE2 -0.49 -0.04 0.03 -0.04 2.99 2.45 5ctsA1 LYS 7 HE3 -0.32 0.13 0.12 -0.04 2.99 2.87 5ctsA1 ASP 8 H -0.11 0.25 -0.24 -0.55 8.40 7.75 5ctsA1 ASP 8 HA -0.02 0.08 0.50 -0.75 4.63 4.43 5ctsA1 ASP 8 HB2 -0.08 0.13 0.14 -0.04 2.71 2.86 5ctsA1 ASP 8 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.63 5ctsA1 VAL 9 H -0.13 0.31 -0.10 -0.55 8.24 7.77 5ctsA1 VAL 9 HA -0.06 0.08 0.49 -0.75 4.13 3.88 5ctsA1 VAL 9 HB -0.23 0.12 0.23 -0.04 2.12 2.21 5ctsA1 VAL 9 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.74 5ctsA1 VAL 9 HG23 0.05 0.00 0.01 -0.04 0.95 0.97 5ctsA1 LEU 10 H -0.22 0.56 -0.01 -0.55 8.37 8.15 5ctsA1 LEU 10 HA -0.32 0.04 0.41 -0.75 4.35 3.73 5ctsA1 LEU 10 HB2 -0.28 0.05 0.15 -0.04 1.64 1.51 5ctsA1 LEU 10 HB3 -0.94 -0.00 -0.09 -0.04 1.64 0.57 5ctsA1 LEU 10 HG -0.30 -0.00 0.00 -0.04 1.64 1.30 5ctsA1 LEU 10 HD13 -0.14 -0.02 -0.07 -0.04 0.93 0.66 5ctsA1 LEU 10 HD23 -0.67 0.02 -0.00 -0.04 0.89 0.19 5ctsA1 ALA 11 H -0.11 0.47 -0.21 -0.55 8.40 8.00 5ctsA1 ALA 11 HA -0.09 -0.01 0.45 -0.75 4.34 3.94 5ctsA1 ALA 11 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 5ctsA1 ALA 12 H -0.09 0.39 -0.39 -0.55 8.40 7.76 5ctsA1 ALA 12 HA -0.04 0.07 0.67 -0.75 4.34 4.29 5ctsA1 ALA 12 HB3 -0.03 -0.00 0.15 -0.04 1.41 1.49 5ctsA1 LEU 13 H -0.09 0.41 0.00 -0.55 8.37 8.14 5ctsA1 LEU 13 HA 0.02 -0.04 0.32 -0.75 4.35 3.89 5ctsA1 LEU 13 HB2 -0.05 0.15 0.18 -0.04 1.64 1.88 5ctsA1 LEU 13 HB3 0.13 0.03 0.12 -0.04 1.64 1.88 5ctsA1 LEU 13 HG 0.03 -0.05 0.05 -0.04 1.64 1.63 5ctsA1 LEU 13 HD13 0.02 0.02 0.00 -0.04 0.93 0.94 5ctsA1 LEU 13 HD23 0.21 0.03 0.02 -0.04 0.89 1.11 5ctsA1 ILE 14 H -0.27 0.70 0.08 -0.55 8.25 8.21 5ctsA1 ILE 14 HA 0.04 -0.05 0.27 -0.75 4.18 3.69 5ctsA1 ILE 14 HB -0.51 0.08 0.13 -0.04 1.89 1.55 5ctsA1 ILE 14 HG12 -0.91 -0.04 0.04 -0.04 1.49 0.53 5ctsA1 ILE 14 HG13 -1.03 -0.03 0.07 -0.04 1.21 0.18 5ctsA1 ILE 14 HG23 -0.25 -0.01 -0.11 -0.04 0.93 0.52 5ctsA1 ILE 14 HD13 -2.23 -0.01 -0.10 -0.04 0.88 -1.49 5ctsA1 PRO 15 HA -0.01 0.05 0.44 -0.51 4.44 4.41 5ctsA1 PRO 15 HB2 -0.00 0.01 -0.12 -0.04 2.28 2.13 5ctsA1 PRO 15 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 5ctsA1 PRO 15 HG2 -0.02 0.13 0.09 -0.04 2.03 2.19 5ctsA1 PRO 15 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 5ctsA1 PRO 15 HD2 -0.07 0.23 -0.53 -0.04 3.68 3.26 5ctsA1 PRO 15 HD3 -0.11 0.08 0.08 -0.04 3.65 3.65 5ctsA1 LYS 16 H -0.00 0.41 -0.17 -0.55 8.42 8.10 5ctsA1 LYS 16 HA 0.00 0.03 0.63 -0.75 4.32 4.22 5ctsA1 LYS 16 HB2 0.00 0.17 0.21 -0.04 1.87 2.21 5ctsA1 LYS 16 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 5ctsA1 LYS 16 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 5ctsA1 LYS 16 HG3 -0.01 0.14 0.10 -0.04 1.46 1.65 5ctsA1 LYS 16 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 5ctsA1 LYS 16 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.65 5ctsA1 LYS 16 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 5ctsA1 LYS 16 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 5ctsA1 GLU 17 H 0.04 0.51 -0.04 -0.55 8.60 8.57 5ctsA1 GLU 17 HA -0.02 -0.01 0.34 -0.75 4.29 3.85 5ctsA1 GLU 17 HB2 0.05 0.08 0.06 -0.04 2.09 2.23 5ctsA1 GLU 17 HB3 0.14 0.11 -0.02 -0.04 1.99 2.18 5ctsA1 GLU 17 HG2 -0.43 0.02 -0.05 -0.04 2.34 1.84 5ctsA1 GLU 17 HG3 -0.07 -0.01 -0.11 -0.04 2.34 2.11 5ctsA1 GLN 18 H 0.05 0.60 -0.13 -0.55 8.47 8.44 5ctsA1 GLN 18 HA 0.07 0.06 0.48 -0.75 4.36 4.21 5ctsA1 GLN 18 HB2 0.02 0.06 0.26 -0.04 2.15 2.45 5ctsA1 GLN 18 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 5ctsA1 GLN 18 HG2 0.04 0.02 0.07 -0.04 2.40 2.49 5ctsA1 GLN 18 HG3 0.02 0.08 0.01 -0.04 2.39 2.46 5ctsA1 GLN 18 HE21 0.03 -0.10 0.04 -0.04 6.97 6.89 5ctsA1 GLN 18 HE22 0.02 0.36 0.11 -0.04 7.69 8.13 5ctsA1 ALA 19 H 0.03 0.49 -0.27 -0.55 8.40 8.10 5ctsA1 ALA 19 HA 0.03 -0.03 0.35 -0.75 4.34 3.94 5ctsA1 ALA 19 HB3 0.02 0.06 0.22 -0.04 1.41 1.67 5ctsA1 ARG 20 H 0.02 0.54 -0.10 -0.55 8.46 8.37 5ctsA1 ARG 20 HA 0.03 -0.04 0.29 -0.75 4.34 3.86 5ctsA1 ARG 20 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 5ctsA1 ARG 20 HB3 -0.01 0.10 0.19 -0.04 1.80 2.04 5ctsA1 ARG 20 HG2 -0.03 0.06 -0.21 -0.04 1.67 1.44 5ctsA1 ARG 20 HG3 -0.04 -0.07 -0.03 -0.04 1.67 1.49 5ctsA1 ARG 20 HD2 -0.07 -0.04 -0.03 -0.04 3.22 3.04 5ctsA1 ARG 20 HD3 -0.06 -0.00 -0.05 -0.04 3.22 3.07 5ctsA1 ILE 21 H 0.06 0.70 -0.08 -0.55 8.25 8.38 5ctsA1 ILE 21 HA 0.19 -0.01 0.54 -0.75 4.18 4.14 5ctsA1 ILE 21 HB 0.12 0.15 0.13 -0.04 1.89 2.25 5ctsA1 ILE 21 HG12 0.08 -0.09 -0.00 -0.04 1.49 1.44 5ctsA1 ILE 21 HG13 0.06 0.28 0.08 -0.04 1.21 1.58 5ctsA1 ILE 21 HG23 0.19 -0.02 -0.04 -0.04 0.93 1.02 5ctsA1 ILE 21 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.96 5ctsA1 LYS 22 H 0.08 0.54 -0.14 -0.55 8.42 8.34 5ctsA1 LYS 22 HA 0.07 0.09 0.60 -0.75 4.32 4.33 5ctsA1 LYS 22 HB2 0.04 -0.07 0.14 -0.04 1.87 1.93 5ctsA1 LYS 22 HB3 0.06 0.06 0.10 -0.04 1.79 1.97 5ctsA1 LYS 22 HG2 0.04 0.10 0.08 -0.04 1.46 1.64 5ctsA1 LYS 22 HG3 0.04 -0.02 0.10 -0.04 1.46 1.54 5ctsA1 LYS 22 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 5ctsA1 LYS 22 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 5ctsA1 LYS 22 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 5ctsA1 LYS 22 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 5ctsA1 THR 23 H 0.07 0.56 0.05 -0.55 8.28 8.41 5ctsA1 THR 23 HA 0.05 0.01 0.30 -0.75 4.39 3.99 5ctsA1 THR 23 HB 0.09 0.06 -0.09 -0.04 4.32 4.34 5ctsA1 THR 23 HG23 0.04 -0.02 0.01 -0.04 1.22 1.22 5ctsA1 PHE 24 H 0.22 0.37 -0.40 -0.55 8.34 7.97 5ctsA1 PHE 24 HA 0.07 0.01 0.47 -0.75 4.62 4.41 5ctsA1 PHE 24 HB2 0.02 0.04 0.13 -0.04 3.15 3.30 5ctsA1 PHE 24 HB3 0.03 0.11 0.16 -0.04 3.06 3.32 5ctsA1 PHE 24 HD2 0.05 0.00 0.01 -0.04 7.28 7.30 5ctsA1 PHE 24 HE2 -0.12 -0.01 -0.05 -0.04 7.38 7.16 5ctsA1 PHE 24 HZ -0.08 0.00 -0.06 -0.04 7.32 7.14 5ctsA1 ARG 25 H 0.09 0.56 -0.18 -0.55 8.46 8.38 5ctsA1 ARG 25 HA -0.29 -0.01 0.48 -0.75 4.34 3.78 5ctsA1 ARG 25 HB2 0.02 0.23 0.27 -0.04 1.90 2.38 5ctsA1 ARG 25 HB3 -0.04 -0.07 0.06 -0.04 1.80 1.71 5ctsA1 ARG 25 HG2 -0.12 -0.06 0.02 -0.04 1.67 1.48 5ctsA1 ARG 25 HG3 0.04 0.06 0.07 -0.04 1.67 1.79 5ctsA1 ARG 25 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 5ctsA1 ARG 25 HD3 0.04 0.02 0.00 -0.04 3.22 3.25 5ctsA1 GLN 26 H 0.01 0.59 -0.06 -0.55 8.47 8.47 5ctsA1 GLN 26 HA -0.03 -0.01 0.30 -0.75 4.36 3.87 5ctsA1 GLN 26 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 5ctsA1 GLN 26 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 5ctsA1 GLN 26 HG2 -0.01 -0.02 0.07 -0.04 2.40 2.40 5ctsA1 GLN 26 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 5ctsA1 GLN 26 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 5ctsA1 GLN 26 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 5ctsA1 GLN 27 H -0.02 0.38 -0.47 -0.55 8.47 7.81 5ctsA1 GLN 27 HA -0.11 0.07 0.48 -0.75 4.36 4.04 5ctsA1 GLN 27 HB2 0.02 0.12 0.12 -0.04 2.15 2.37 5ctsA1 GLN 27 HB3 0.03 0.11 0.01 -0.04 2.02 2.12 5ctsA1 GLN 27 HG2 -0.29 -0.03 -0.05 -0.04 2.40 1.99 5ctsA1 GLN 27 HG3 -0.07 -0.05 0.01 -0.04 2.39 2.24 5ctsA1 GLN 27 HE21 0.18 -0.03 -0.02 -0.04 6.97 7.06 5ctsA1 GLN 27 HE22 0.08 -0.04 -0.02 -0.04 7.69 7.68 5ctsA1 HIS 28 H -0.15 0.47 0.02 -0.55 8.41 8.20 5ctsA1 HIS 28 HA -0.12 0.13 1.02 -0.75 4.63 4.91 5ctsA1 HIS 28 HB2 -0.62 0.19 0.09 -0.04 3.26 2.89 5ctsA1 HIS 28 HB3 -0.31 -0.05 0.11 -0.04 3.20 2.91 5ctsA1 HIS 28 HD2 0.16 0.01 -0.05 -0.04 6.97 7.04 5ctsA1 HIS 28 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 5ctsA1 GLY 29 H -0.14 0.79 0.18 -0.55 8.43 8.71 5ctsA1 GLY 29 HA2 -0.15 0.02 0.38 -0.51 4.01 3.76 5ctsA1 GLY 29 HA3 -0.09 0.05 0.35 -0.51 4.01 3.80 5ctsA1 GLY 30 H -0.07 0.07 -0.54 -0.55 8.43 7.34 5ctsA1 GLY 30 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 5ctsA1 GLY 30 HA3 -0.04 -0.03 0.20 -0.51 4.01 3.63 5ctsA1 THR 31 H -0.02 0.43 -0.26 -0.55 8.28 7.89 5ctsA1 THR 31 HA 0.02 -0.09 0.42 -0.75 4.39 3.98 5ctsA1 THR 31 HB 0.05 0.14 0.10 -0.04 4.32 4.57 5ctsA1 THR 31 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 5ctsA1 ALA 32 H 0.01 0.07 0.21 -0.55 8.40 8.14 5ctsA1 ALA 32 HA -0.01 0.07 0.63 -0.75 4.34 4.27 5ctsA1 ALA 32 HB3 -0.00 0.01 0.17 -0.04 1.41 1.55 5ctsA1 LEU 33 H -0.01 0.19 0.27 -0.55 8.37 8.28 5ctsA1 LEU 33 HA -0.00 0.12 0.72 -0.75 4.35 4.43 5ctsA1 LEU 33 HB2 -0.01 0.13 0.08 -0.04 1.64 1.81 5ctsA1 LEU 33 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 5ctsA1 LEU 33 HG -0.00 -0.04 0.12 -0.04 1.64 1.67 5ctsA1 LEU 33 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 5ctsA1 LEU 33 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 5ctsA1 GLY 34 H -0.01 0.17 0.17 -0.55 8.43 8.22 5ctsA1 GLY 34 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 5ctsA1 GLY 34 HA3 -0.01 0.12 0.49 -0.51 4.01 4.10 5ctsA1 GLN 35 H -0.00 0.20 0.18 -0.55 8.47 8.30 5ctsA1 GLN 35 HA -0.00 0.21 0.91 -0.75 4.36 4.73 5ctsA1 GLN 35 HB2 0.00 -0.02 -0.00 -0.04 2.15 2.09 5ctsA1 GLN 35 HB3 0.00 0.04 -0.05 -0.04 2.02 1.97 5ctsA1 GLN 35 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 5ctsA1 GLN 35 HG3 -0.00 0.01 -0.16 -0.04 2.39 2.20 5ctsA1 GLN 35 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 5ctsA1 GLN 35 HE22 0.00 0.02 -0.06 -0.04 7.69 7.61 5ctsA1 ILE 36 H -0.00 0.23 0.14 -0.55 8.25 8.07 5ctsA1 ILE 36 HA -0.00 0.15 0.81 -0.75 4.18 4.38 5ctsA1 ILE 36 HB -0.00 -0.01 0.11 -0.04 1.89 1.95 5ctsA1 ILE 36 HG12 -0.01 0.06 -0.22 -0.04 1.49 1.28 5ctsA1 ILE 36 HG13 -0.01 -0.02 -0.16 -0.04 1.21 0.99 5ctsA1 ILE 36 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 5ctsA1 ILE 36 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 5ctsA1 THR 37 H 0.01 0.16 0.12 -0.55 8.28 8.03 5ctsA1 THR 37 HA 0.02 0.32 1.00 -0.75 4.39 4.97 5ctsA1 THR 37 HB 0.03 -0.08 0.16 -0.04 4.32 4.38 5ctsA1 THR 37 HG23 0.01 0.05 -0.12 -0.04 1.22 1.12 5ctsA1 VAL 38 H 0.04 0.23 0.15 -0.55 8.24 8.11 5ctsA1 VAL 38 HA 0.08 0.12 0.41 -0.75 4.13 3.99 5ctsA1 VAL 38 HB 0.08 -0.03 0.18 -0.04 2.12 2.31 5ctsA1 VAL 38 HG13 0.24 0.02 -0.07 -0.04 0.97 1.12 5ctsA1 VAL 38 HG23 0.06 0.04 0.04 -0.04 0.95 1.05 5ctsA1 ASP 39 H 0.07 0.13 -0.02 -0.55 8.40 8.04 5ctsA1 ASP 39 HA 0.13 0.09 0.34 -0.75 4.63 4.44 5ctsA1 ASP 39 HB2 0.04 -0.04 0.05 -0.04 2.71 2.71 5ctsA1 ASP 39 HB3 0.04 0.11 -0.10 -0.04 2.70 2.70 5ctsA1 MET 40 H 0.04 0.04 -0.55 -0.55 8.47 7.46 5ctsA1 MET 40 HA 0.03 0.17 0.50 -0.75 4.52 4.46 5ctsA1 MET 40 HB2 0.01 0.15 0.10 -0.04 2.15 2.38 5ctsA1 MET 40 HB3 0.00 0.00 -0.13 -0.04 2.03 1.87 5ctsA1 MET 40 HG2 0.01 0.38 -0.02 -0.04 2.63 2.96 5ctsA1 MET 40 HG3 0.02 -0.12 -0.01 -0.04 2.56 2.40 5ctsA1 MET 40 HE3 0.00 0.04 -0.11 -0.04 2.10 1.99 5ctsA1 SER 41 H 0.03 0.37 -0.15 -0.55 8.46 8.16 5ctsA1 SER 41 HA -0.05 0.07 0.51 -0.75 4.49 4.27 5ctsA1 SER 41 HB2 -0.11 0.07 0.16 -0.04 3.95 4.03 5ctsA1 SER 41 HB3 -0.18 -0.02 0.02 -0.04 3.93 3.70 5ctsA1 TYR 42 H 0.15 0.42 -0.09 -0.55 8.29 8.22 5ctsA1 TYR 42 HA -0.00 0.07 0.50 -0.75 4.56 4.37 5ctsA1 TYR 42 HB2 -0.00 0.04 0.08 -0.04 3.06 3.14 5ctsA1 TYR 42 HB3 -0.00 0.01 0.01 -0.04 2.98 2.96 5ctsA1 TYR 42 HD2 0.00 0.07 -0.02 -0.04 7.15 7.16 5ctsA1 TYR 42 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.76 5ctsA1 GLY 43 H 0.08 0.10 -0.64 -0.55 8.43 7.43 5ctsA1 GLY 43 HA2 0.05 0.09 0.43 -0.51 4.01 4.08 5ctsA1 GLY 43 HA3 0.05 0.11 0.38 -0.51 4.01 4.04 5ctsA1 GLY 44 H 0.02 0.23 -0.40 -0.55 8.43 7.74 5ctsA1 GLY 44 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 5ctsA1 GLY 44 HA3 0.00 0.06 0.44 -0.51 4.01 4.00 5ctsA1 MET 45 H 0.00 0.39 -0.03 -0.55 8.47 8.28 5ctsA1 MET 45 HA -0.01 0.03 0.23 -0.75 4.52 4.02 5ctsA1 MET 45 HB2 -0.00 0.21 0.12 -0.04 2.15 2.43 5ctsA1 MET 45 HB3 -0.02 -0.05 0.17 -0.04 2.03 2.09 5ctsA1 MET 45 HG2 -0.00 -0.00 -0.03 -0.04 2.63 2.55 5ctsA1 MET 45 HG3 0.01 -0.06 -0.26 -0.04 2.56 2.20 5ctsA1 MET 45 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 5ctsA1 ARG 46 H 0.00 0.20 -0.56 -0.55 8.46 7.55 5ctsA1 ARG 46 HA -0.01 0.02 0.40 -0.75 4.34 4.00 5ctsA1 ARG 46 HB2 0.00 0.33 0.17 -0.04 1.90 2.36 5ctsA1 ARG 46 HB3 0.01 -0.09 0.10 -0.04 1.80 1.77 5ctsA1 ARG 46 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 5ctsA1 ARG 46 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 5ctsA1 ARG 46 HD2 -0.00 0.20 0.15 -0.04 3.22 3.52 5ctsA1 ARG 46 HD3 -0.01 -0.02 0.06 -0.04 3.22 3.21 5ctsA1 GLY 47 H -0.01 0.16 0.24 -0.55 8.43 8.27 5ctsA1 GLY 47 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 5ctsA1 GLY 47 HA3 -0.00 0.10 0.54 -0.51 4.01 4.14 5ctsA1 MET 48 H -0.02 0.62 -0.29 -0.55 8.47 8.24 5ctsA1 MET 48 HA -0.02 0.09 0.53 -0.75 4.52 4.37 5ctsA1 MET 48 HB2 -0.02 0.06 -0.02 -0.04 2.15 2.13 5ctsA1 MET 48 HB3 -0.03 -0.04 -0.22 -0.04 2.03 1.70 5ctsA1 MET 48 HG2 -0.02 0.05 -0.16 -0.04 2.63 2.46 5ctsA1 MET 48 HG3 -0.01 -0.07 -0.12 -0.04 2.56 2.33 5ctsA1 MET 48 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.90 5ctsA1 LYS 49 H -0.02 0.19 0.08 -0.55 8.42 8.11 5ctsA1 LYS 49 HA -0.04 -0.00 0.46 -0.75 4.32 3.98 5ctsA1 LYS 49 HB2 -0.02 0.00 0.16 -0.04 1.87 1.96 5ctsA1 LYS 49 HB3 -0.03 0.01 0.06 -0.04 1.79 1.79 5ctsA1 LYS 49 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 5ctsA1 LYS 49 HG3 -0.02 0.04 0.09 -0.04 1.46 1.52 5ctsA1 LYS 49 HD2 -0.01 0.10 0.01 -0.04 1.69 1.75 5ctsA1 LYS 49 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.62 5ctsA1 LYS 49 HE2 -0.02 -0.06 0.04 -0.04 2.99 2.91 5ctsA1 LYS 49 HE3 -0.01 -0.01 0.08 -0.04 2.99 3.01 5ctsA1 GLY 50 H -0.07 0.11 0.24 -0.55 8.43 8.16 5ctsA1 GLY 50 HA2 -0.04 0.22 0.87 -0.51 4.01 4.55 5ctsA1 GLY 50 HA3 -0.07 0.03 0.22 -0.51 4.01 3.68 5ctsA1 LEU 51 H -0.09 0.10 0.13 -0.55 8.37 7.96 5ctsA1 LEU 51 HA -0.07 0.25 0.88 -0.75 4.35 4.66 5ctsA1 LEU 51 HB2 -0.18 -0.12 -0.06 -0.04 1.64 1.23 5ctsA1 LEU 51 HB3 -0.13 -0.02 -0.78 -0.04 1.64 0.67 5ctsA1 LEU 51 HG -0.18 0.10 -0.12 -0.04 1.64 1.40 5ctsA1 LEU 51 HD13 -0.52 -0.03 -0.21 -0.04 0.93 0.13 5ctsA1 LEU 51 HD23 -0.56 0.01 -0.19 -0.04 0.89 0.10 5ctsA1 VAL 52 H -0.09 0.24 0.12 -0.55 8.24 7.97 5ctsA1 VAL 52 HA 0.01 0.17 0.80 -0.75 4.13 4.36 5ctsA1 VAL 52 HB -0.20 0.03 0.07 -0.04 2.12 1.99 5ctsA1 VAL 52 HG13 0.18 -0.01 -0.22 -0.04 0.97 0.88 5ctsA1 VAL 52 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 5ctsA1 TYR 53 H 0.13 0.34 0.09 -0.55 8.29 8.30 5ctsA1 TYR 53 HA 0.13 0.11 0.66 -0.75 4.56 4.71 5ctsA1 TYR 53 HB2 -0.11 0.09 -0.29 -0.04 3.06 2.72 5ctsA1 TYR 53 HB3 -0.04 -0.04 0.13 -0.04 2.98 2.99 5ctsA1 TYR 53 HD2 -0.05 0.11 -0.06 -0.04 7.15 7.11 5ctsA1 TYR 53 HE2 0.12 0.02 -0.12 -0.04 6.85 6.83 5ctsA1 GLU 54 H -0.15 0.15 0.09 -0.55 8.60 8.15 5ctsA1 GLU 54 HA -0.03 0.38 1.25 -0.75 4.29 5.14 5ctsA1 GLU 54 HB2 -0.24 -0.02 0.04 -0.04 2.09 1.83 5ctsA1 GLU 54 HB3 -0.31 0.09 -0.04 -0.04 1.99 1.68 5ctsA1 GLU 54 HG2 -0.18 0.03 -0.02 -0.04 2.34 2.13 5ctsA1 GLU 54 HG3 -0.05 0.01 -0.13 -0.04 2.34 2.12 5ctsA1 THR 55 H -0.25 -0.05 -0.03 -0.55 8.28 7.40 5ctsA1 THR 55 HA -0.04 0.25 0.51 -0.75 4.39 4.35 5ctsA1 THR 55 HB 0.10 -0.03 -0.01 -0.04 4.32 4.34 5ctsA1 THR 55 HG23 -0.05 0.07 -0.05 -0.04 1.22 1.15 5ctsA1 SER 56 H 0.24 0.06 -0.18 -0.55 8.46 8.04 5ctsA1 SER 56 HA 0.09 0.50 0.50 -0.75 4.49 4.82 5ctsA1 SER 56 HB2 -0.03 0.14 0.13 -0.04 3.95 4.15 5ctsA1 SER 56 HB3 0.40 0.12 0.05 -0.04 3.93 4.46 5ctsA1 VAL 57 H -0.07 0.64 0.27 -0.55 8.24 8.53 5ctsA1 VAL 57 HA -0.05 0.06 0.84 -0.75 4.13 4.23 5ctsA1 VAL 57 HB -0.07 0.03 0.04 -0.04 2.12 2.08 5ctsA1 VAL 57 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.75 5ctsA1 VAL 57 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 5ctsA1 LEU 58 H -0.12 0.17 0.06 -0.55 8.37 7.93 5ctsA1 LEU 58 HA -0.20 0.16 0.77 -0.75 4.35 4.33 5ctsA1 LEU 58 HB2 -0.40 -0.04 -0.18 -0.04 1.64 0.97 5ctsA1 LEU 58 HB3 -0.17 0.01 -0.02 -0.04 1.64 1.42 5ctsA1 LEU 58 HG -0.13 0.06 -0.63 -0.04 1.64 0.90 5ctsA1 LEU 58 HD13 -0.26 -0.01 -0.25 -0.04 0.93 0.38 5ctsA1 LEU 58 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.54 5ctsA1 ASP 59 H -0.12 0.56 0.04 -0.55 8.40 8.33 5ctsA1 ASP 59 HA -0.06 0.25 0.76 -0.75 4.63 4.83 5ctsA1 ASP 59 HB2 -0.07 0.12 0.03 -0.04 2.71 2.75 5ctsA1 ASP 59 HB3 -0.08 0.02 0.20 -0.04 2.70 2.80 5ctsA1 PRO 60 HA -0.03 0.06 0.25 -0.51 4.44 4.21 5ctsA1 PRO 60 HB2 -0.01 -0.00 -0.14 -0.04 2.28 2.08 5ctsA1 PRO 60 HB3 0.01 0.26 0.07 -0.04 2.02 2.31 5ctsA1 PRO 60 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 5ctsA1 PRO 60 HG3 -0.01 0.11 0.07 -0.04 2.03 2.15 5ctsA1 PRO 60 HD2 -0.04 0.05 0.21 -0.04 3.68 3.86 5ctsA1 PRO 60 HD3 -0.04 0.32 0.30 -0.04 3.65 4.19 5ctsA1 ASP 61 H -0.04 0.02 -0.24 -0.55 8.40 7.59 5ctsA1 ASP 61 HA -0.04 0.23 1.00 -0.75 4.63 5.06 5ctsA1 ASP 61 HB2 -0.04 -0.05 -0.01 -0.04 2.71 2.58 5ctsA1 ASP 61 HB3 -0.05 0.04 -0.07 -0.04 2.70 2.59 5ctsA1 GLU 62 H -0.05 -0.02 -0.02 -0.55 8.60 7.96 5ctsA1 GLU 62 HA -0.06 0.15 0.66 -0.75 4.29 4.28 5ctsA1 GLU 62 HB2 -0.06 -0.08 0.11 -0.04 2.09 2.02 5ctsA1 GLU 62 HB3 -0.06 0.09 -0.10 -0.04 1.99 1.88 5ctsA1 GLU 62 HG2 -0.05 0.01 -0.00 -0.04 2.34 2.26 5ctsA1 GLU 62 HG3 -0.05 0.01 0.06 -0.04 2.34 2.32 5ctsA1 GLY 63 H -0.08 0.37 -0.03 -0.55 8.43 8.15 5ctsA1 GLY 63 HA2 -0.08 0.02 0.26 -0.51 4.01 3.70 5ctsA1 GLY 63 HA3 -0.07 0.13 0.79 -0.51 4.01 4.34 5ctsA1 ILE 64 H -0.06 0.03 0.16 -0.55 8.25 7.83 5ctsA1 ILE 64 HA -0.24 0.11 0.43 -0.75 4.18 3.73 5ctsA1 ILE 64 HB -0.04 -0.09 0.11 -0.04 1.89 1.83 5ctsA1 ILE 64 HG12 -0.17 0.18 -0.04 -0.04 1.49 1.42 5ctsA1 ILE 64 HG13 -0.71 0.12 -0.24 -0.04 1.21 0.34 5ctsA1 ILE 64 HG23 -0.18 -0.00 0.01 -0.04 0.93 0.72 5ctsA1 ILE 64 HD13 -0.33 -0.03 -0.30 -0.04 0.88 0.18 5ctsA1 ARG 65 H -0.26 0.52 0.25 -0.55 8.46 8.41 5ctsA1 ARG 65 HA -0.24 0.15 0.41 -0.75 4.34 3.91 5ctsA1 ARG 65 HB2 -0.11 0.08 0.03 -0.04 1.90 1.86 5ctsA1 ARG 65 HB3 -0.07 -0.24 -0.41 -0.04 1.80 1.04 5ctsA1 ARG 65 HG2 -0.09 -0.01 -0.26 -0.04 1.67 1.26 5ctsA1 ARG 65 HG3 -0.11 0.05 -0.33 -0.04 1.67 1.24 5ctsA1 ARG 65 HD2 -0.09 -0.01 -0.09 -0.04 3.22 3.00 5ctsA1 ARG 65 HD3 -0.10 0.04 -0.14 -0.04 3.22 2.98 5ctsA1 PHE 66 H -0.01 0.57 0.03 -0.55 8.34 8.38 5ctsA1 PHE 66 HA 0.09 0.23 0.82 -0.75 4.62 5.00 5ctsA1 PHE 66 HB2 0.14 -0.05 0.11 -0.04 3.15 3.31 5ctsA1 PHE 66 HB3 0.11 0.05 0.06 -0.04 3.06 3.24 5ctsA1 PHE 66 HD2 0.10 0.06 -0.06 -0.04 7.28 7.34 5ctsA1 PHE 66 HE2 0.10 -0.04 -0.07 -0.04 7.38 7.32 5ctsA1 PHE 66 HZ 0.09 0.09 0.00 -0.04 7.32 7.46 5ctsA1 ARG 67 H 0.57 -0.02 0.00 -0.55 8.46 8.46 5ctsA1 ARG 67 HA 0.13 0.31 0.60 -0.75 4.34 4.62 5ctsA1 ARG 67 HB2 0.43 0.09 0.14 -0.04 1.90 2.52 5ctsA1 ARG 67 HB3 -0.32 -1.86 0.29 -0.04 1.80 -0.13 5ctsA1 ARG 67 HG2 -0.11 -0.04 0.00 -0.04 1.67 1.48 5ctsA1 ARG 67 HG3 -0.00 0.11 0.08 -0.04 1.67 1.82 5ctsA1 ARG 67 HD2 0.04 0.00 0.12 -0.04 3.22 3.35 5ctsA1 ARG 67 HD3 0.29 0.16 0.14 -0.04 3.22 3.77 5ctsA1 GLY 68 H -0.34 0.17 0.03 -0.55 8.43 7.74 5ctsA1 GLY 68 HA2 -0.12 0.22 0.62 -0.51 4.01 4.22 5ctsA1 GLY 68 HA3 -0.23 0.06 0.27 -0.51 4.01 3.61 5ctsA1 PHE 69 H 0.14 -0.05 -0.26 -0.55 8.34 7.62 5ctsA1 PHE 69 HA 0.02 0.22 0.99 -0.75 4.62 5.09 5ctsA1 PHE 69 HB2 0.13 -0.08 0.10 -0.04 3.15 3.26 5ctsA1 PHE 69 HB3 0.08 0.10 -0.06 -0.04 3.06 3.15 5ctsA1 PHE 69 HD2 0.05 -0.11 0.02 -0.04 7.28 7.20 5ctsA1 PHE 69 HE2 0.02 0.12 -0.01 -0.04 7.38 7.48 5ctsA1 PHE 69 HZ 0.02 0.04 0.00 -0.04 7.32 7.34 5ctsA1 SER 70 H 0.10 0.17 0.16 -0.55 8.46 8.34 5ctsA1 SER 70 HA -0.01 0.34 0.63 -0.75 4.49 4.69 5ctsA1 SER 70 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 5ctsA1 SER 70 HB3 -0.01 0.11 0.09 -0.04 3.93 4.09 5ctsA1 ILE 71 H 0.02 0.25 0.16 -0.55 8.25 8.14 5ctsA1 ILE 71 HA 0.18 0.08 0.30 -0.75 4.18 3.99 5ctsA1 ILE 71 HB 0.03 0.03 0.15 -0.04 1.89 2.05 5ctsA1 ILE 71 HG12 0.28 0.03 0.01 -0.04 1.49 1.77 5ctsA1 ILE 71 HG13 0.03 0.05 0.08 -0.04 1.21 1.33 5ctsA1 ILE 71 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 5ctsA1 ILE 71 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 5ctsA1 PRO 72 HA 0.04 0.12 0.45 -0.51 4.44 4.53 5ctsA1 PRO 72 HB2 0.03 0.05 0.03 -0.04 2.28 2.34 5ctsA1 PRO 72 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 5ctsA1 PRO 72 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 5ctsA1 PRO 72 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 5ctsA1 PRO 72 HD2 0.02 0.02 0.08 -0.04 3.68 3.76 5ctsA1 PRO 72 HD3 0.02 0.12 0.14 -0.04 3.65 3.88 5ctsA1 GLU 73 H 0.08 0.05 -0.42 -0.55 8.60 7.77 5ctsA1 GLU 73 HA 0.08 0.08 0.25 -0.75 4.29 3.94 5ctsA1 GLU 73 HB2 0.24 -0.00 0.08 -0.04 2.09 2.37 5ctsA1 GLU 73 HB3 0.26 0.03 0.04 -0.04 1.99 2.27 5ctsA1 GLU 73 HG2 0.09 0.06 0.01 -0.04 2.34 2.47 5ctsA1 GLU 73 HG3 0.08 -0.07 0.03 -0.04 2.34 2.34 5ctsA1 CYS 74 H 0.12 0.62 -0.16 -0.55 8.50 8.54 5ctsA1 CYS 74 HA -0.01 -0.03 0.46 -0.75 4.58 4.25 5ctsA1 CYS 74 HB2 0.14 0.15 0.16 -0.04 2.97 3.37 5ctsA1 CYS 74 HB3 0.06 -0.03 -0.06 -0.04 2.97 2.90 5ctsA1 GLN 75 H 0.06 0.62 -0.04 -0.55 8.47 8.56 5ctsA1 GLN 75 HA 0.03 0.00 0.42 -0.75 4.36 4.06 5ctsA1 GLN 75 HB2 0.04 0.08 0.16 -0.04 2.15 2.39 5ctsA1 GLN 75 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 5ctsA1 GLN 75 HG2 0.04 -0.06 0.07 -0.04 2.40 2.41 5ctsA1 GLN 75 HG3 0.04 -0.07 0.01 -0.04 2.39 2.33 5ctsA1 GLN 75 HE21 0.05 0.24 0.05 -0.04 6.97 7.27 5ctsA1 GLN 75 HE22 0.06 -0.13 0.02 -0.04 7.69 7.61 5ctsA1 LYS 76 H 0.03 0.27 -0.38 -0.55 8.42 7.79 5ctsA1 LYS 76 HA 0.01 0.26 0.96 -0.75 4.32 4.79 5ctsA1 LYS 76 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.79 5ctsA1 LYS 76 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 5ctsA1 LYS 76 HG2 0.03 0.14 0.03 -0.04 1.46 1.63 5ctsA1 LYS 76 HG3 0.03 0.16 0.11 -0.04 1.46 1.72 5ctsA1 LYS 76 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 5ctsA1 LYS 76 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 5ctsA1 LYS 76 HE2 0.05 -0.08 -0.09 -0.04 2.99 2.82 5ctsA1 LYS 76 HE3 0.06 0.02 -0.02 -0.04 2.99 3.00 5ctsA1 LEU 77 H -0.01 0.32 -0.07 -0.55 8.37 8.06 5ctsA1 LEU 77 HA -0.03 0.11 0.67 -0.75 4.35 4.34 5ctsA1 LEU 77 HB2 -0.13 0.06 0.09 -0.04 1.64 1.62 5ctsA1 LEU 77 HB3 -0.16 -0.09 -0.03 -0.04 1.64 1.32 5ctsA1 LEU 77 HG 0.02 0.02 -0.01 -0.04 1.64 1.62 5ctsA1 LEU 77 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.85 5ctsA1 LEU 77 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 5ctsA1 LEU 78 H -0.04 0.58 0.07 -0.55 8.37 8.43 5ctsA1 LEU 78 HA -0.07 0.09 0.67 -0.75 4.35 4.29 5ctsA1 LEU 78 HB2 -0.02 0.11 0.06 -0.04 1.64 1.75 5ctsA1 LEU 78 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.53 5ctsA1 LEU 78 HG -0.07 0.00 0.06 -0.04 1.64 1.59 5ctsA1 LEU 78 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.74 5ctsA1 LEU 78 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 5ctsA1 PRO 79 HA -0.03 0.13 0.49 -0.51 4.44 4.52 5ctsA1 PRO 79 HB2 -0.04 -0.09 -0.10 -0.04 2.28 2.02 5ctsA1 PRO 79 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 5ctsA1 PRO 79 HG2 -0.09 -0.07 -0.15 -0.04 2.03 1.67 5ctsA1 PRO 79 HG3 -0.08 -0.03 -0.13 -0.04 2.03 1.74 5ctsA1 PRO 79 HD2 -0.07 -0.01 0.20 -0.04 3.68 3.76 5ctsA1 PRO 79 HD3 -0.07 0.37 0.13 -0.04 3.65 4.04 5ctsA1 LYS 80 H -0.01 0.19 0.13 -0.55 8.42 8.18 5ctsA1 LYS 80 HA 0.02 0.19 0.59 -0.75 4.32 4.36 5ctsA1 LYS 80 HB2 0.00 0.07 -0.03 -0.04 1.87 1.87 5ctsA1 LYS 80 HB3 0.01 -0.24 -0.20 -0.04 1.79 1.33 5ctsA1 LYS 80 HG2 0.01 0.08 -0.39 -0.04 1.46 1.12 5ctsA1 LYS 80 HG3 0.02 0.05 -0.88 -0.04 1.46 0.60 5ctsA1 LYS 80 HD2 0.00 -0.18 -0.74 -0.04 1.69 0.73 5ctsA1 LYS 80 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.46 5ctsA1 LYS 80 HE2 0.01 -0.15 -0.19 -0.04 2.99 2.62 5ctsA1 LYS 80 HE3 -0.00 0.18 -0.14 -0.04 2.99 2.98 5ctsA1 GLY 81 H 0.02 0.22 0.01 -0.55 8.43 8.13 5ctsA1 GLY 81 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 5ctsA1 GLY 81 HA3 0.03 -0.01 0.21 -0.51 4.01 3.73 5ctsA1 GLY 82 H 0.01 0.05 -1.16 -0.55 8.43 6.79 5ctsA1 GLY 82 HA2 0.01 0.20 0.62 -0.51 4.01 4.33 5ctsA1 GLY 82 HA3 0.01 0.05 0.20 -0.51 4.01 3.77 5ctsA1 GLY 84 HA2 0.01 -0.27 0.59 -0.51 4.01 3.83 5ctsA1 GLY 84 HA3 0.01 0.00 -0.20 -0.51 4.01 3.31 5ctsA1 GLY 85 H 0.02 0.01 0.22 -0.55 8.43 8.14 5ctsA1 GLY 85 HA2 0.02 0.25 0.97 -0.51 4.01 4.74 5ctsA1 GLY 85 HA3 0.03 -0.01 0.29 -0.51 4.01 3.82 5ctsA1 GLU 86 H 0.03 -0.10 0.17 -0.55 8.60 8.16 5ctsA1 GLU 86 HA 0.04 0.45 1.30 -0.75 4.29 5.33 5ctsA1 GLU 86 HB2 0.06 -0.09 0.09 -0.04 2.09 2.10 5ctsA1 GLU 86 HB3 0.03 0.05 -0.14 -0.04 1.99 1.88 5ctsA1 GLU 86 HG2 0.05 -0.08 0.04 -0.04 2.34 2.31 5ctsA1 GLU 86 HG3 0.06 0.14 0.13 -0.04 2.34 2.63 5ctsA1 PRO 87 HA 0.02 0.19 0.15 -0.51 4.44 4.30 5ctsA1 PRO 87 HB2 0.02 -0.03 -0.15 -0.04 2.28 2.08 5ctsA1 PRO 87 HB3 0.01 0.18 -0.06 -0.04 2.02 2.11 5ctsA1 PRO 87 HG2 0.03 -0.03 -0.02 -0.04 2.03 1.97 5ctsA1 PRO 87 HG3 0.03 0.02 -0.09 -0.04 2.03 1.95 5ctsA1 PRO 87 HD2 0.04 -0.01 0.17 -0.04 3.68 3.84 5ctsA1 PRO 87 HD3 0.03 0.30 0.23 -0.04 3.65 4.16 5ctsA1 LEU 88 H 0.03 0.59 0.20 -0.55 8.37 8.64 5ctsA1 LEU 88 HA 0.10 0.08 0.62 -0.75 4.35 4.39 5ctsA1 LEU 88 HB2 0.03 0.30 0.16 -0.04 1.64 2.09 5ctsA1 LEU 88 HB3 0.06 -0.27 0.06 -0.04 1.64 1.45 5ctsA1 LEU 88 HG 0.08 -0.15 0.05 -0.04 1.64 1.59 5ctsA1 LEU 88 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 5ctsA1 LEU 88 HD23 0.02 0.03 -0.23 -0.04 0.89 0.67 5ctsA1 PRO 89 HA 0.14 0.14 0.51 -0.51 4.44 4.72 5ctsA1 PRO 89 HB2 0.39 0.04 -0.03 -0.04 2.28 2.63 5ctsA1 PRO 89 HB3 0.30 0.17 -0.13 -0.04 2.02 2.32 5ctsA1 PRO 89 HG2 0.67 -0.07 0.07 -0.04 2.03 2.65 5ctsA1 PRO 89 HG3 0.34 0.11 0.04 -0.04 2.03 2.49 5ctsA1 PRO 89 HD2 0.23 -0.07 0.29 -0.04 3.68 4.09 5ctsA1 PRO 89 HD3 0.16 0.48 0.25 -0.04 3.65 4.50 5ctsA1 GLU 90 H 0.14 0.08 -0.18 -0.55 8.60 8.09 5ctsA1 GLU 90 HA -0.22 0.10 0.32 -0.75 4.29 3.74 5ctsA1 GLU 90 HB2 -0.05 -0.02 0.06 -0.04 2.09 2.04 5ctsA1 GLU 90 HB3 -0.23 0.06 0.03 -0.04 1.99 1.81 5ctsA1 GLU 90 HG2 -0.33 0.05 -0.02 -0.04 2.34 2.00 5ctsA1 GLU 90 HG3 -0.52 0.07 -0.00 -0.04 2.34 1.85 5ctsA1 GLY 91 H 0.04 0.22 -0.29 -0.55 8.43 7.85 5ctsA1 GLY 91 HA2 0.06 -0.01 0.38 -0.51 4.01 3.94 5ctsA1 GLY 91 HA3 0.01 0.14 0.29 -0.51 4.01 3.94 5ctsA1 LEU 92 H 0.07 0.32 -0.16 -0.55 8.37 8.04 5ctsA1 LEU 92 HA -0.01 0.04 0.49 -0.75 4.35 4.11 5ctsA1 LEU 92 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 5ctsA1 LEU 92 HB3 0.06 0.14 0.16 -0.04 1.64 1.96 5ctsA1 LEU 92 HG -0.14 -0.03 -0.21 -0.04 1.64 1.23 5ctsA1 LEU 92 HD13 -0.32 -0.02 0.04 -0.04 0.93 0.59 5ctsA1 LEU 92 HD23 -0.38 -0.02 0.05 -0.04 0.89 0.50 5ctsA1 PHE 93 H 0.27 0.57 -0.16 -0.55 8.34 8.47 5ctsA1 PHE 93 HA 0.08 0.05 0.40 -0.75 4.62 4.40 5ctsA1 PHE 93 HB2 0.21 0.01 0.10 -0.04 3.15 3.43 5ctsA1 PHE 93 HB3 0.08 0.18 0.21 -0.04 3.06 3.48 5ctsA1 PHE 93 HD2 0.09 0.03 -0.01 -0.04 7.28 7.35 5ctsA1 PHE 93 HE2 0.08 -0.03 -0.05 -0.04 7.38 7.35 5ctsA1 PHE 93 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.24 5ctsA1 TRP 94 H 0.36 0.41 -0.08 -0.55 7.97 8.11 5ctsA1 TRP 94 HA -0.05 -0.04 0.41 -0.75 4.62 4.18 5ctsA1 TRP 94 HB2 0.04 -0.04 0.10 -0.04 3.23 3.29 5ctsA1 TRP 94 HB3 -0.01 0.18 0.08 -0.04 3.23 3.44 5ctsA1 TRP 94 HD1 -0.02 0.33 -0.33 -0.04 7.22 7.16 5ctsA1 TRP 94 HE1 -0.03 0.03 -0.13 -0.04 10.20 10.04 5ctsA1 TRP 94 HE3 0.15 0.05 -0.03 -0.04 7.59 7.71 5ctsA1 TRP 94 HZ2 -0.09 0.05 -0.04 -0.04 7.44 7.32 5ctsA1 TRP 94 HZ3 -0.05 -0.04 -0.01 -0.04 7.13 6.99 5ctsA1 TRP 94 HH2 -0.28 -0.10 -0.08 -0.04 7.19 6.69 5ctsA1 LEU 95 H 0.18 0.53 -0.21 -0.55 8.37 8.32 5ctsA1 LEU 95 HA 0.16 0.30 0.43 -0.75 4.35 4.49 5ctsA1 LEU 95 HB2 0.03 0.00 0.08 -0.04 1.64 1.71 5ctsA1 LEU 95 HB3 0.03 0.10 0.21 -0.04 1.64 1.93 5ctsA1 LEU 95 HG 0.12 0.04 -0.42 -0.04 1.64 1.35 5ctsA1 LEU 95 HD13 0.03 -0.03 -0.36 -0.04 0.93 0.53 5ctsA1 LEU 95 HD23 0.03 -0.06 -0.06 -0.04 0.89 0.76 5ctsA1 LEU 96 H -0.02 0.67 -0.08 -0.55 8.37 8.39 5ctsA1 LEU 96 HA 0.03 0.10 0.35 -0.75 4.35 4.08 5ctsA1 LEU 96 HB2 -0.13 0.08 0.13 -0.04 1.64 1.69 5ctsA1 LEU 96 HB3 -0.01 -0.09 0.00 -0.04 1.64 1.50 5ctsA1 LEU 96 HG -0.05 0.18 -0.02 -0.04 1.64 1.71 5ctsA1 LEU 96 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 5ctsA1 LEU 96 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.92 5ctsA1 VAL 97 H -0.26 0.44 -0.22 -0.55 8.24 7.65 5ctsA1 VAL 97 HA 0.07 0.04 0.40 -0.75 4.13 3.88 5ctsA1 VAL 97 HB -0.46 0.02 0.19 -0.04 2.12 1.82 5ctsA1 VAL 97 HG13 -0.18 -0.03 -0.14 -0.04 0.97 0.58 5ctsA1 VAL 97 HG23 -0.71 0.02 0.07 -0.04 0.95 0.28 5ctsA1 THR 98 H -0.17 0.49 -0.05 -0.55 8.28 7.99 5ctsA1 THR 98 HA 0.03 0.13 0.66 -0.75 4.39 4.46 5ctsA1 THR 98 HB -0.07 -0.05 0.05 -0.04 4.32 4.22 5ctsA1 THR 98 HG23 -0.71 -0.03 0.00 -0.04 1.22 0.44 5ctsA1 GLY 99 H 0.01 0.75 -0.03 -0.55 8.43 8.61 5ctsA1 GLY 99 HA2 0.04 0.03 0.31 -0.51 4.01 3.87 5ctsA1 GLY 99 HA3 -0.01 0.08 0.48 -0.51 4.01 4.06 5ctsA1 GLN 100 H 0.12 0.07 -0.44 -0.55 8.47 7.68 5ctsA1 GLN 100 HA 0.15 0.21 1.02 -0.75 4.36 4.98 5ctsA1 GLN 100 HB2 0.26 -0.05 -0.20 -0.04 2.15 2.11 5ctsA1 GLN 100 HB3 0.12 -0.01 -0.01 -0.04 2.02 2.09 5ctsA1 GLN 100 HG2 0.08 0.03 -0.20 -0.04 2.40 2.28 5ctsA1 GLN 100 HG3 0.10 0.16 -0.19 -0.04 2.39 2.41 5ctsA1 GLN 100 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.92 5ctsA1 GLN 100 HE22 0.05 0.10 -0.02 -0.04 7.69 7.78 5ctsA1 ILE 101 H 0.05 0.13 0.11 -0.55 8.25 7.99 5ctsA1 ILE 101 HA -0.06 0.11 0.60 -0.75 4.18 4.08 5ctsA1 ILE 101 HB -0.07 -0.05 0.13 -0.04 1.89 1.85 5ctsA1 ILE 101 HG12 -0.48 -0.00 -0.07 -0.04 1.49 0.90 5ctsA1 ILE 101 HG13 -0.30 -0.04 0.03 -0.04 1.21 0.85 5ctsA1 ILE 101 HG23 -0.13 0.04 -0.07 -0.04 0.93 0.73 5ctsA1 ILE 101 HD13 -0.53 0.00 -0.05 -0.04 0.88 0.27 5ctsA1 PRO 102 HA -0.47 0.05 0.46 -0.51 4.44 3.98 5ctsA1 PRO 102 HB2 -0.48 0.02 -0.05 -0.04 2.28 1.73 5ctsA1 PRO 102 HB3 -1.15 -0.01 0.04 -0.04 2.02 0.86 5ctsA1 PRO 102 HG2 -0.11 -0.04 0.09 -0.04 2.03 1.93 5ctsA1 PRO 102 HG3 0.05 0.09 0.19 -0.04 2.03 2.32 5ctsA1 PRO 102 HD2 -0.08 0.09 0.22 -0.04 3.68 3.87 5ctsA1 PRO 102 HD3 0.06 0.31 0.30 -0.04 3.65 4.29 5ctsA1 THR 103 H -0.42 0.03 0.19 -0.55 8.28 7.53 5ctsA1 THR 103 HA -0.14 0.31 0.72 -0.75 4.39 4.52 5ctsA1 THR 103 HB -0.12 0.05 0.18 -0.04 4.32 4.39 5ctsA1 THR 103 HG23 -0.14 0.06 0.05 -0.04 1.22 1.15 5ctsA1 GLY 104 H -0.10 0.27 0.18 -0.55 8.43 8.23 5ctsA1 GLY 104 HA2 -0.09 0.12 0.43 -0.51 4.01 3.97 5ctsA1 GLY 104 HA3 -0.07 0.15 0.36 -0.51 4.01 3.94 5ctsA1 ALA 105 H -0.11 0.10 -0.21 -0.55 8.40 7.63 5ctsA1 ALA 105 HA -0.05 0.13 0.39 -0.75 4.34 4.06 5ctsA1 ALA 105 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 5ctsA1 GLN 106 H -0.29 0.10 -0.24 -0.55 8.47 7.50 5ctsA1 GLN 106 HA -0.37 0.05 0.37 -0.75 4.36 3.65 5ctsA1 GLN 106 HB2 -1.02 0.09 -0.29 -0.04 2.15 0.89 5ctsA1 GLN 106 HB3 -2.12 -0.01 0.01 -0.04 2.02 -0.14 5ctsA1 GLN 106 HG2 -0.65 -0.38 0.26 -0.04 2.40 1.59 5ctsA1 GLN 106 HG3 -1.68 0.12 0.08 -0.04 2.39 0.87 5ctsA1 GLN 106 HE21 -0.13 0.06 -0.01 -0.04 6.97 6.85 5ctsA1 GLN 106 HE22 -0.31 0.10 0.00 -0.04 7.69 7.44 5ctsA1 VAL 107 H -0.24 0.55 -0.21 -0.55 8.24 7.79 5ctsA1 VAL 107 HA -0.08 -0.01 0.44 -0.75 4.13 3.72 5ctsA1 VAL 107 HB -0.10 0.19 0.15 -0.04 2.12 2.32 5ctsA1 VAL 107 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.71 5ctsA1 VAL 107 HG23 -0.13 0.04 -0.06 -0.04 0.95 0.75 5ctsA1 SER 108 H -0.05 0.58 -0.10 -0.55 8.46 8.34 5ctsA1 SER 108 HA -0.03 0.02 0.36 -0.75 4.49 4.08 5ctsA1 SER 108 HB2 0.00 0.06 0.12 -0.04 3.95 4.09 5ctsA1 SER 108 HB3 0.01 -0.01 -0.08 -0.04 3.93 3.81 5ctsA1 TRP 109 H 0.15 0.35 -0.40 -0.55 7.97 7.52 5ctsA1 TRP 109 HA -0.05 0.02 0.49 -0.75 4.62 4.33 5ctsA1 TRP 109 HB2 -0.04 0.01 0.15 -0.04 3.23 3.31 5ctsA1 TRP 109 HB3 -0.03 0.18 0.19 -0.04 3.23 3.52 5ctsA1 TRP 109 HD1 0.02 -0.02 0.08 -0.04 7.22 7.26 5ctsA1 TRP 109 HE1 0.05 0.02 0.07 -0.04 10.20 10.31 5ctsA1 TRP 109 HE3 0.21 0.12 -0.15 -0.04 7.59 7.73 5ctsA1 TRP 109 HZ2 0.12 0.05 0.06 -0.04 7.44 7.63 5ctsA1 TRP 109 HZ3 0.20 0.05 -0.00 -0.04 7.13 7.33 5ctsA1 TRP 109 HH2 0.24 0.03 0.03 -0.04 7.19 7.45 5ctsA1 LEU 110 H 0.09 0.41 -0.11 -0.55 8.37 8.21 5ctsA1 LEU 110 HA -0.72 0.01 0.40 -0.75 4.35 3.29 5ctsA1 LEU 110 HB2 -0.49 -0.00 0.12 -0.04 1.64 1.22 5ctsA1 LEU 110 HB3 -1.30 -0.01 0.08 -0.04 1.64 0.37 5ctsA1 LEU 110 HG 0.50 0.05 0.09 -0.04 1.64 2.24 5ctsA1 LEU 110 HD13 0.37 0.03 -0.03 -0.04 0.93 1.26 5ctsA1 LEU 110 HD23 0.47 -0.01 0.00 -0.04 0.89 1.31 5ctsA1 SER 111 H -0.26 0.45 -0.19 -0.55 8.46 7.91 5ctsA1 SER 111 HA -0.16 -0.11 0.36 -0.75 4.49 3.82 5ctsA1 SER 111 HB2 -0.08 0.24 0.18 -0.04 3.95 4.26 5ctsA1 SER 111 HB3 -0.01 0.15 -0.03 -0.04 3.93 3.99 5ctsA1 LYS 112 H -0.19 0.57 -0.01 -0.55 8.42 8.23 5ctsA1 LYS 112 HA -0.09 0.13 0.40 -0.75 4.32 4.01 5ctsA1 LYS 112 HB2 -0.12 -0.05 0.08 -0.04 1.87 1.74 5ctsA1 LYS 112 HB3 -0.06 0.09 0.14 -0.04 1.79 1.92 5ctsA1 LYS 112 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 5ctsA1 LYS 112 HG3 -0.14 0.04 0.16 -0.04 1.46 1.48 5ctsA1 LYS 112 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.62 5ctsA1 LYS 112 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 5ctsA1 LYS 112 HE2 0.07 -0.02 -0.07 -0.04 2.99 2.93 5ctsA1 LYS 112 HE3 0.15 -0.02 0.02 -0.04 2.99 3.10 5ctsA1 GLU 113 H -0.62 0.64 -0.11 -0.55 8.60 7.96 5ctsA1 GLU 113 HA -0.33 -0.02 0.34 -0.75 4.29 3.53 5ctsA1 GLU 113 HB2 -1.64 0.08 0.14 -0.04 2.09 0.64 5ctsA1 GLU 113 HB3 -0.89 0.05 0.16 -0.04 1.99 1.27 5ctsA1 GLU 113 HG2 -0.58 -0.09 -0.00 -0.04 2.34 1.63 5ctsA1 GLU 113 HG3 -0.21 0.02 -0.06 -0.04 2.34 2.04 5ctsA1 TRP 114 H -0.28 0.79 -0.00 -0.55 7.97 7.93 5ctsA1 TRP 114 HA -0.19 0.05 0.51 -0.75 4.62 4.23 5ctsA1 TRP 114 HB2 -0.18 0.04 0.11 -0.04 3.23 3.15 5ctsA1 TRP 114 HB3 -0.10 -0.02 0.06 -0.04 3.23 3.13 5ctsA1 TRP 114 HD1 -0.34 0.00 -0.13 -0.04 7.22 6.71 5ctsA1 TRP 114 HE1 -0.59 -0.05 0.03 -0.04 10.20 9.55 5ctsA1 TRP 114 HE3 -1.16 -0.04 -0.05 -0.04 7.59 6.30 5ctsA1 TRP 114 HZ2 -2.09 0.01 -0.02 -0.04 7.44 5.30 5ctsA1 TRP 114 HZ3 -1.32 -0.12 -0.10 -0.04 7.13 5.54 5ctsA1 TRP 114 HH2 -0.74 0.01 -0.08 -0.04 7.19 6.35 5ctsA1 ALA 115 H 0.02 0.43 -0.30 -0.55 8.40 8.01 5ctsA1 ALA 115 HA 0.11 0.09 0.69 -0.75 4.34 4.48 5ctsA1 ALA 115 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 5ctsA1 LYS 116 H -0.03 0.66 0.05 -0.55 8.42 8.54 5ctsA1 LYS 116 HA -0.00 -0.02 0.32 -0.75 4.32 3.86 5ctsA1 LYS 116 HB2 -0.05 0.14 0.09 -0.04 1.87 2.02 5ctsA1 LYS 116 HB3 -0.01 -0.07 -0.09 -0.04 1.79 1.58 5ctsA1 LYS 116 HG2 -0.02 -0.06 0.03 -0.04 1.46 1.36 5ctsA1 LYS 116 HG3 -0.06 0.17 0.02 -0.04 1.46 1.54 5ctsA1 LYS 116 HD2 -0.10 -0.02 -0.05 -0.04 1.69 1.47 5ctsA1 LYS 116 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 5ctsA1 LYS 116 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 5ctsA1 LYS 116 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 5ctsA1 ARG 117 H 0.02 0.31 -0.40 -0.55 8.46 7.84 5ctsA1 ARG 117 HA 0.01 0.10 0.71 -0.75 4.34 4.40 5ctsA1 ARG 117 HB2 0.02 0.08 0.04 -0.04 1.90 2.00 5ctsA1 ARG 117 HB3 -0.01 -0.08 0.13 -0.04 1.80 1.80 5ctsA1 ARG 117 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 5ctsA1 ARG 117 HG3 -0.00 0.04 -0.02 -0.04 1.67 1.65 5ctsA1 ARG 117 HD2 0.05 0.07 -0.18 -0.04 3.22 3.12 5ctsA1 ARG 117 HD3 -0.02 -0.09 -0.30 -0.04 3.22 2.77 5ctsA1 ALA 118 H 0.03 0.35 -0.42 -0.55 8.40 7.81 5ctsA1 ALA 118 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 5ctsA1 ALA 118 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 5ctsA1 ALA 119 H 0.01 0.39 0.18 -0.55 8.40 8.43 5ctsA1 ALA 119 HA 0.01 0.07 0.77 -0.75 4.34 4.44 5ctsA1 ALA 119 HB3 0.01 0.03 -0.17 -0.04 1.41 1.24 5ctsA1 LEU 120 H 0.00 0.21 0.14 -0.55 8.37 8.17 5ctsA1 LEU 120 HA -0.02 0.21 0.85 -0.75 4.35 4.64 5ctsA1 LEU 120 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 5ctsA1 LEU 120 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.45 5ctsA1 LEU 120 HG -0.03 -0.00 -0.03 -0.04 1.64 1.54 5ctsA1 LEU 120 HD13 0.00 0.03 -0.14 -0.04 0.93 0.78 5ctsA1 LEU 120 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 5ctsA1 PRO 121 HA 0.01 0.13 0.61 -0.51 4.44 4.68 5ctsA1 PRO 121 HB2 0.11 -0.15 -0.04 -0.04 2.28 2.15 5ctsA1 PRO 121 HB3 0.07 0.10 0.09 -0.04 2.02 2.24 5ctsA1 PRO 121 HG2 -0.06 0.03 0.11 -0.04 2.03 2.06 5ctsA1 PRO 121 HG3 0.00 0.13 0.08 -0.04 2.03 2.21 5ctsA1 PRO 121 HD2 -0.07 0.07 0.27 -0.04 3.68 3.91 5ctsA1 PRO 121 HD3 -0.02 0.40 0.29 -0.04 3.65 4.28 5ctsA1 SER 122 H 0.03 0.21 0.19 -0.55 8.46 8.35 5ctsA1 SER 122 HA -0.01 0.09 0.26 -0.75 4.49 4.08 5ctsA1 SER 122 HB2 0.02 0.05 0.16 -0.04 3.95 4.14 5ctsA1 SER 122 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 5ctsA1 HIS 123 H 0.25 0.10 -0.21 -0.55 8.41 8.01 5ctsA1 HIS 123 HA -0.04 0.13 0.56 -0.75 4.63 4.53 5ctsA1 HIS 123 HB2 -0.04 0.04 0.07 -0.04 3.26 3.29 5ctsA1 HIS 123 HB3 -0.03 -0.00 0.07 -0.04 3.20 3.19 5ctsA1 HIS 123 HD2 -0.04 -0.01 -0.08 -0.04 6.97 6.80 5ctsA1 HIS 123 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.65 5ctsA1 VAL 124 H -0.46 0.27 -0.21 -0.55 8.24 7.29 5ctsA1 VAL 124 HA -0.28 0.07 0.50 -0.75 4.13 3.67 5ctsA1 VAL 124 HB -0.20 0.10 0.12 -0.04 2.12 2.10 5ctsA1 VAL 124 HG13 -0.08 0.00 -0.08 -0.04 0.97 0.77 5ctsA1 VAL 124 HG23 -0.56 -0.02 -0.07 -0.04 0.95 0.26 5ctsA1 VAL 125 H -0.10 0.36 -0.14 -0.55 8.24 7.81 5ctsA1 VAL 125 HA -0.05 0.04 0.31 -0.75 4.13 3.68 5ctsA1 VAL 125 HB -0.04 0.04 0.02 -0.04 2.12 2.11 5ctsA1 VAL 125 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 5ctsA1 VAL 125 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 5ctsA1 THR 126 H -0.06 0.41 -0.34 -0.55 8.28 7.74 5ctsA1 THR 126 HA -0.06 0.04 0.41 -0.75 4.39 4.03 5ctsA1 THR 126 HB -0.04 0.11 0.11 -0.04 4.32 4.46 5ctsA1 THR 126 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 5ctsA1 MET 127 H -0.14 0.48 -0.15 -0.55 8.47 8.11 5ctsA1 MET 127 HA -0.30 0.02 0.50 -0.75 4.52 3.98 5ctsA1 MET 127 HB2 -0.17 -0.03 0.11 -0.04 2.15 2.01 5ctsA1 MET 127 HB3 -0.20 0.13 0.22 -0.04 2.03 2.14 5ctsA1 MET 127 HG2 -0.86 0.03 -0.30 -0.04 2.63 1.45 5ctsA1 MET 127 HG3 -0.50 -0.04 -0.04 -0.04 2.56 1.94 5ctsA1 MET 127 HE3 0.18 -0.02 -0.10 -0.04 2.10 2.12 5ctsA1 LEU 128 H -0.18 0.50 -0.18 -0.55 8.37 7.96 5ctsA1 LEU 128 HA -0.08 0.00 0.30 -0.75 4.35 3.81 5ctsA1 LEU 128 HB2 -0.03 0.07 0.09 -0.04 1.64 1.73 5ctsA1 LEU 128 HB3 0.06 -0.01 -0.05 -0.04 1.64 1.60 5ctsA1 LEU 128 HG 0.01 -0.00 0.00 -0.04 1.64 1.61 5ctsA1 LEU 128 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.79 5ctsA1 LEU 128 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.04 5ctsA1 ASP 129 H -0.09 0.46 -0.22 -0.55 8.40 8.00 5ctsA1 ASP 129 HA -0.02 0.04 0.37 -0.75 4.63 4.26 5ctsA1 ASP 129 HB2 -0.05 0.06 0.15 -0.04 2.71 2.83 5ctsA1 ASP 129 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 5ctsA1 ASN 130 H -0.15 0.33 -0.38 -0.55 8.53 7.78 5ctsA1 ASN 130 HA -0.03 0.15 0.80 -0.75 4.76 4.93 5ctsA1 ASN 130 HB2 -0.14 0.04 0.03 -0.04 2.88 2.77 5ctsA1 ASN 130 HB3 -0.04 -0.10 0.08 -0.04 2.79 2.69 5ctsA1 ASN 130 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.87 5ctsA1 ASN 130 HD22 -0.02 0.01 0.04 -0.04 7.74 7.72 5ctsA1 PHE 131 H -0.01 0.32 -0.29 -0.55 8.34 7.81 5ctsA1 PHE 131 HA -0.00 -0.03 0.53 -0.75 4.62 4.36 5ctsA1 PHE 131 HB2 -0.01 0.18 0.12 -0.04 3.15 3.40 5ctsA1 PHE 131 HB3 -0.01 0.03 -0.01 -0.04 3.06 3.03 5ctsA1 PHE 131 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 5ctsA1 PHE 131 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 5ctsA1 PHE 131 HZ 0.01 -0.09 -0.09 -0.04 7.32 7.12 5ctsA1 PRO 132 HA 0.04 0.13 0.52 -0.51 4.44 4.62 5ctsA1 PRO 132 HB2 0.02 -0.21 -0.04 -0.04 2.28 2.00 5ctsA1 PRO 132 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 5ctsA1 PRO 132 HG2 0.04 -0.03 0.05 -0.04 2.03 2.06 5ctsA1 PRO 132 HG3 0.08 0.08 0.10 -0.04 2.03 2.24 5ctsA1 PRO 132 HD2 0.12 0.03 0.20 -0.04 3.68 3.99 5ctsA1 PRO 132 HD3 0.29 0.20 0.27 -0.04 3.65 4.36 5ctsA1 THR 133 H -0.00 0.14 0.16 -0.55 8.28 8.02 5ctsA1 THR 133 HA -0.05 0.24 0.58 -0.75 4.39 4.41 5ctsA1 THR 133 HB -0.07 0.04 0.17 -0.04 4.32 4.42 5ctsA1 THR 133 HG23 -0.04 0.03 0.07 -0.04 1.22 1.24 5ctsA1 ASN 134 H -0.00 0.02 -0.30 -0.55 8.53 7.70 5ctsA1 ASN 134 HA -0.00 0.29 1.02 -0.75 4.76 5.31 5ctsA1 ASN 134 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 5ctsA1 ASN 134 HB3 0.01 0.00 0.02 -0.04 2.79 2.78 5ctsA1 ASN 134 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 5ctsA1 ASN 134 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 5ctsA1 LEU 135 H -0.04 0.32 -0.47 -0.55 8.37 7.64 5ctsA1 LEU 135 HA -0.04 0.03 0.73 -0.75 4.35 4.32 5ctsA1 LEU 135 HB2 -0.10 -0.04 0.05 -0.04 1.64 1.51 5ctsA1 LEU 135 HB3 -0.19 0.18 0.08 -0.04 1.64 1.67 5ctsA1 LEU 135 HG -0.26 0.02 -0.15 -0.04 1.64 1.21 5ctsA1 LEU 135 HD13 -0.10 -0.03 0.03 -0.04 0.93 0.80 5ctsA1 LEU 135 HD23 -0.77 0.01 -0.07 -0.04 0.89 0.01 5ctsA1 HIS 136 H 0.07 0.10 0.09 -0.55 8.41 8.13 5ctsA1 HIS 136 HA -0.00 0.21 0.43 -0.75 4.63 4.52 5ctsA1 HIS 136 HB2 -0.02 0.12 0.14 -0.04 3.26 3.47 5ctsA1 HIS 136 HB3 -0.04 -0.12 0.13 -0.04 3.20 3.13 5ctsA1 HIS 136 HD2 0.01 0.06 0.07 -0.04 6.97 7.06 5ctsA1 HIS 136 HE1 0.01 -0.05 0.06 -0.04 7.75 7.73 5ctsA1 PRO 137 HA -0.00 0.17 0.42 -0.51 4.44 4.52 5ctsA1 PRO 137 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.22 5ctsA1 PRO 137 HB3 0.20 0.08 0.07 -0.04 2.02 2.33 5ctsA1 PRO 137 HG2 -0.18 0.39 -0.05 -0.04 2.03 2.14 5ctsA1 PRO 137 HG3 0.09 0.08 -0.05 -0.04 2.03 2.10 5ctsA1 PRO 137 HD2 -1.18 0.06 0.24 -0.04 3.68 2.76 5ctsA1 PRO 137 HD3 -0.22 0.32 0.13 -0.04 3.65 3.84 5ctsA1 MET 138 H 0.58 0.16 -0.24 -0.55 8.47 8.43 5ctsA1 MET 138 HA 0.05 0.10 0.42 -0.75 4.52 4.33 5ctsA1 MET 138 HB2 0.13 0.03 0.03 -0.04 2.15 2.30 5ctsA1 MET 138 HB3 0.00 0.07 -0.07 -0.04 2.03 2.00 5ctsA1 MET 138 HG2 0.19 -0.01 -0.10 -0.04 2.63 2.66 5ctsA1 MET 138 HG3 0.06 0.03 -0.10 -0.04 2.56 2.51 5ctsA1 MET 138 HE3 -0.08 -0.01 -0.11 -0.04 2.10 1.86 5ctsA1 SER 139 H 0.11 0.14 -0.31 -0.55 8.46 7.86 5ctsA1 SER 139 HA -0.04 0.05 0.37 -0.75 4.49 4.12 5ctsA1 SER 139 HB2 -0.07 0.20 0.05 -0.04 3.95 4.08 5ctsA1 SER 139 HB3 -0.12 0.02 -0.07 -0.04 3.93 3.72 5ctsA1 GLN 140 H -0.10 0.61 -0.16 -0.55 8.47 8.28 5ctsA1 GLN 140 HA -0.45 0.04 0.42 -0.75 4.36 3.62 5ctsA1 GLN 140 HB2 -0.01 0.05 0.07 -0.04 2.15 2.22 5ctsA1 GLN 140 HB3 0.06 0.00 -0.03 -0.04 2.02 2.02 5ctsA1 GLN 140 HG2 -0.68 -0.10 -0.07 -0.04 2.40 1.51 5ctsA1 GLN 140 HG3 -0.18 0.23 -0.28 -0.04 2.39 2.12 5ctsA1 GLN 140 HE21 -0.02 0.03 -0.08 -0.04 6.97 6.86 5ctsA1 GLN 140 HE22 -0.10 0.20 -0.05 -0.04 7.69 7.70 5ctsA1 LEU 141 H 0.03 0.40 -0.43 -0.55 8.37 7.82 5ctsA1 LEU 141 HA 0.10 0.06 0.32 -0.75 4.35 4.07 5ctsA1 LEU 141 HB2 0.07 0.04 0.06 -0.04 1.64 1.76 5ctsA1 LEU 141 HB3 0.03 0.03 0.16 -0.04 1.64 1.82 5ctsA1 LEU 141 HG 0.09 -0.03 -0.38 -0.04 1.64 1.29 5ctsA1 LEU 141 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 5ctsA1 LEU 141 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 5ctsA1 SER 142 H 0.01 0.67 -0.04 -0.55 8.46 8.55 5ctsA1 SER 142 HA 0.02 -0.05 0.43 -0.75 4.49 4.14 5ctsA1 SER 142 HB2 -0.04 0.01 0.07 -0.04 3.95 3.95 5ctsA1 SER 142 HB3 -0.01 0.06 0.14 -0.04 3.93 4.08 5ctsA1 ALA 143 H 0.04 0.65 -0.18 -0.55 8.40 8.36 5ctsA1 ALA 143 HA 0.09 -0.02 0.44 -0.75 4.34 4.09 5ctsA1 ALA 143 HB3 0.18 0.02 0.05 -0.04 1.41 1.62 5ctsA1 ALA 144 H 0.17 0.56 -0.19 -0.55 8.40 8.39 5ctsA1 ALA 144 HA 0.08 -0.01 0.45 -0.75 4.34 4.11 5ctsA1 ALA 144 HB3 0.12 0.02 0.05 -0.04 1.41 1.56 5ctsA1 ILE 145 H 0.12 0.59 -0.11 -0.55 8.25 8.30 5ctsA1 ILE 145 HA 0.16 0.04 0.50 -0.75 4.18 4.12 5ctsA1 ILE 145 HB 0.20 0.07 0.11 -0.04 1.89 2.23 5ctsA1 ILE 145 HG12 0.22 -0.02 -0.03 -0.04 1.49 1.62 5ctsA1 ILE 145 HG13 0.16 -0.01 -0.07 -0.04 1.21 1.25 5ctsA1 ILE 145 HG23 0.39 -0.01 -0.07 -0.04 0.93 1.19 5ctsA1 ILE 145 HD13 0.31 0.04 -0.15 -0.04 0.88 1.05 5ctsA1 THR 146 H 0.10 0.59 -0.15 -0.55 8.28 8.28 5ctsA1 THR 146 HA 0.11 -0.05 0.34 -0.75 4.39 4.03 5ctsA1 THR 146 HB 0.07 0.15 0.19 -0.04 4.32 4.69 5ctsA1 THR 146 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.11 5ctsA1 ALA 147 H 0.07 0.70 -0.11 -0.55 8.40 8.51 5ctsA1 ALA 147 HA 0.08 -0.02 0.35 -0.75 4.34 4.00 5ctsA1 ALA 147 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 5ctsA1 LEU 148 H 0.00 0.38 -0.68 -0.55 8.37 7.52 5ctsA1 LEU 148 HA -0.11 0.04 0.54 -0.75 4.35 4.06 5ctsA1 LEU 148 HB2 -0.01 0.24 0.12 -0.04 1.64 1.94 5ctsA1 LEU 148 HB3 -0.49 -0.11 0.06 -0.04 1.64 1.06 5ctsA1 LEU 148 HG -0.04 0.18 0.01 -0.04 1.64 1.74 5ctsA1 LEU 148 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 5ctsA1 LEU 148 HD23 -0.08 -0.02 0.07 -0.04 0.89 0.82 5ctsA1 ASN 149 H -0.07 0.67 -0.27 -0.55 8.53 8.31 5ctsA1 ASN 149 HA -0.38 -0.06 0.56 -0.75 4.76 4.13 5ctsA1 ASN 149 HB2 0.09 -0.24 0.16 -0.04 2.88 2.85 5ctsA1 ASN 149 HB3 0.04 0.33 0.19 -0.04 2.79 3.31 5ctsA1 ASN 149 HD21 0.03 0.07 -0.02 -0.04 7.03 7.06 5ctsA1 ASN 149 HD22 0.07 -0.17 0.07 -0.04 7.74 7.66 5ctsA1 SER 150 H -0.05 0.30 -0.40 -0.55 8.46 7.77 5ctsA1 SER 150 HA -0.05 0.03 0.38 -0.75 4.49 4.10 5ctsA1 SER 150 HB2 0.08 0.22 0.08 -0.04 3.95 4.28 5ctsA1 SER 150 HB3 0.02 0.01 -0.20 -0.04 3.93 3.72 5ctsA1 GLU 151 H -0.20 0.45 -0.57 -0.55 8.60 7.73 5ctsA1 GLU 151 HA -0.04 0.19 0.73 -0.75 4.29 4.42 5ctsA1 GLU 151 HB2 -0.23 0.11 0.03 -0.04 2.09 1.97 5ctsA1 GLU 151 HB3 -0.03 -0.03 0.12 -0.04 1.99 2.00 5ctsA1 GLU 151 HG2 -0.01 -0.14 -0.22 -0.04 2.34 1.92 5ctsA1 GLU 151 HG3 -0.06 0.03 0.06 -0.04 2.34 2.33 5ctsA1 SER 152 H -0.09 0.61 -0.20 -0.55 8.46 8.24 5ctsA1 SER 152 HA 0.22 -0.01 0.58 -0.75 4.49 4.53 5ctsA1 SER 152 HB2 0.21 -0.01 0.25 -0.04 3.95 4.35 5ctsA1 SER 152 HB3 0.09 0.18 0.23 -0.04 3.93 4.39 5ctsA1 ASN 153 H 0.17 0.14 0.30 -0.55 8.53 8.59 5ctsA1 ASN 153 HA 0.06 0.19 0.59 -0.75 4.76 4.84 5ctsA1 ASN 153 HB2 0.11 -0.04 0.21 -0.04 2.88 3.12 5ctsA1 ASN 153 HB3 0.07 0.01 0.11 -0.04 2.79 2.94 5ctsA1 ASN 153 HD21 0.06 0.08 0.02 -0.04 7.03 7.15 5ctsA1 ASN 153 HD22 0.07 -0.07 -0.01 -0.04 7.74 7.68 5ctsA1 PHE 154 H 0.25 0.04 0.05 -0.55 8.34 8.13 5ctsA1 PHE 154 HA 0.03 0.14 0.57 -0.75 4.62 4.60 5ctsA1 PHE 154 HB2 0.02 0.01 -0.14 -0.04 3.15 2.99 5ctsA1 PHE 154 HB3 0.03 -0.09 0.10 -0.04 3.06 3.06 5ctsA1 PHE 154 HD2 -0.02 -0.10 -0.07 -0.04 7.28 7.05 5ctsA1 PHE 154 HE2 -0.29 0.19 -0.07 -0.04 7.38 7.18 5ctsA1 PHE 154 HZ -0.72 0.09 -0.03 -0.04 7.32 6.62 5ctsA1 ALA 155 H 0.14 0.01 -0.14 -0.55 8.40 7.86 5ctsA1 ALA 155 HA -0.11 0.12 0.44 -0.75 4.34 4.04 5ctsA1 ALA 155 HB3 0.05 0.04 0.09 -0.04 1.41 1.54 5ctsA1 ARG 156 H -0.00 0.16 -0.54 -0.55 8.46 7.53 5ctsA1 ARG 156 HA -0.02 0.11 0.57 -0.75 4.34 4.25 5ctsA1 ARG 156 HB2 0.00 0.18 0.09 -0.04 1.90 2.12 5ctsA1 ARG 156 HB3 -0.00 0.02 0.07 -0.04 1.80 1.85 5ctsA1 ARG 156 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.53 5ctsA1 ARG 156 HG3 -0.01 -0.01 0.05 -0.04 1.67 1.66 5ctsA1 ARG 156 HD2 -0.00 0.05 -0.01 -0.04 3.22 3.22 5ctsA1 ARG 156 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 5ctsA1 ALA 157 H -0.06 0.44 -0.03 -0.55 8.40 8.20 5ctsA1 ALA 157 HA -0.05 0.07 0.49 -0.75 4.34 4.09 5ctsA1 ALA 157 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 5ctsA1 TYR 158 H -0.22 0.57 -0.15 -0.55 8.29 7.94 5ctsA1 TYR 158 HA -0.15 0.03 0.44 -0.75 4.56 4.13 5ctsA1 TYR 158 HB2 -0.87 0.03 0.10 -0.04 3.06 2.27 5ctsA1 TYR 158 HB3 -0.35 0.03 0.12 -0.04 2.98 2.75 5ctsA1 TYR 158 HD2 -0.26 -0.01 -0.12 -0.04 7.15 6.72 5ctsA1 TYR 158 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.82 5ctsA1 ALA 159 H 0.02 0.34 -0.23 -0.55 8.40 7.99 5ctsA1 ALA 159 HA 0.03 0.01 0.28 -0.75 4.34 3.90 5ctsA1 ALA 159 HB3 0.01 0.02 0.15 -0.04 1.41 1.54 5ctsA1 GLU 160 H -0.07 0.26 -0.51 -0.55 8.60 7.74 5ctsA1 GLU 160 HA -0.05 0.06 0.57 -0.75 4.29 4.11 5ctsA1 GLU 160 HB2 -0.05 0.02 0.15 -0.04 2.09 2.17 5ctsA1 GLU 160 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.96 5ctsA1 GLU 160 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 5ctsA1 GLU 160 HG3 -0.03 0.18 0.04 -0.04 2.34 2.49 5ctsA1 GLY 161 H -0.20 0.58 -0.22 -0.55 8.43 8.04 5ctsA1 GLY 161 HA2 -0.23 0.03 0.32 -0.51 4.01 3.63 5ctsA1 GLY 161 HA3 -0.11 0.09 0.85 -0.51 4.01 4.33 5ctsA1 ILE 162 H -0.11 0.33 0.04 -0.55 8.25 7.97 5ctsA1 ILE 162 HA -0.05 0.01 0.31 -0.75 4.18 3.70 5ctsA1 ILE 162 HB 0.00 0.07 -0.29 -0.04 1.89 1.64 5ctsA1 ILE 162 HG12 -0.03 0.02 -0.38 -0.04 1.49 1.05 5ctsA1 ILE 162 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.06 5ctsA1 ILE 162 HG23 -0.02 -0.02 -0.02 -0.04 0.93 0.83 5ctsA1 ILE 162 HD13 0.28 -0.01 -0.25 -0.04 0.88 0.85 5ctsA1 LEU 163 H -0.06 0.07 0.18 -0.55 8.37 8.00 5ctsA1 LEU 163 HA -0.10 0.11 0.43 -0.75 4.35 4.04 5ctsA1 LEU 163 HB2 -0.06 0.08 0.19 -0.04 1.64 1.81 5ctsA1 LEU 163 HB3 -0.08 -0.10 0.13 -0.04 1.64 1.56 5ctsA1 LEU 163 HG -0.05 0.00 0.03 -0.04 1.64 1.58 5ctsA1 LEU 163 HD13 -0.09 -0.15 0.03 -0.04 0.93 0.68 5ctsA1 LEU 163 HD23 -0.03 0.03 0.04 -0.04 0.89 0.89 5ctsA1 ARG 164 H -0.21 0.20 0.20 -0.55 8.46 8.10 5ctsA1 ARG 164 HA -1.80 0.10 0.33 -0.75 4.34 2.23 5ctsA1 ARG 164 HB2 -0.20 0.03 -0.25 -0.04 1.90 1.45 5ctsA1 ARG 164 HB3 -0.33 0.08 0.05 -0.04 1.80 1.56 5ctsA1 ARG 164 HG2 -0.08 0.07 0.12 -0.04 1.67 1.74 5ctsA1 ARG 164 HG3 -0.13 -0.13 0.18 -0.04 1.67 1.56 5ctsA1 ARG 164 HD2 0.02 0.02 0.04 -0.04 3.22 3.25 5ctsA1 ARG 164 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 5ctsA1 THR 165 H -0.16 0.03 -0.41 -0.55 8.28 7.19 5ctsA1 THR 165 HA -0.01 0.18 0.57 -0.75 4.39 4.38 5ctsA1 THR 165 HB -0.06 -0.09 0.05 -0.04 4.32 4.18 5ctsA1 THR 165 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.03 5ctsA1 LYS 166 H -0.12 0.49 -0.28 -0.55 8.42 7.95 5ctsA1 LYS 166 HA -0.12 0.15 0.72 -0.75 4.32 4.31 5ctsA1 LYS 166 HB2 -0.05 0.15 0.02 -0.04 1.87 1.95 5ctsA1 LYS 166 HB3 -0.11 -0.07 0.08 -0.04 1.79 1.65 5ctsA1 LYS 166 HG2 -0.06 0.05 -0.09 -0.04 1.46 1.33 5ctsA1 LYS 166 HG3 -0.05 -0.03 -0.07 -0.04 1.46 1.27 5ctsA1 LYS 166 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.59 5ctsA1 LYS 166 HD3 -0.09 -0.01 0.00 -0.04 1.68 1.54 5ctsA1 LYS 166 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 5ctsA1 LYS 166 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 5ctsA1 TYR 167 H 0.01 0.53 -0.34 -0.55 8.29 7.93 5ctsA1 TYR 167 HA 0.26 -0.01 0.32 -0.75 4.56 4.39 5ctsA1 TYR 167 HB2 0.16 0.17 0.10 -0.04 3.06 3.45 5ctsA1 TYR 167 HB3 0.18 -0.06 -0.06 -0.04 2.98 3.00 5ctsA1 TYR 167 HD2 0.23 -0.03 -0.02 -0.04 7.15 7.29 5ctsA1 TYR 167 HE2 0.15 0.05 -0.06 -0.04 6.85 6.95 5ctsA1 TRP 168 H 0.31 0.32 -0.28 -0.55 7.97 7.77 5ctsA1 TRP 168 HA -0.04 0.03 0.38 -0.75 4.62 4.24 5ctsA1 TRP 168 HB2 -0.18 0.10 0.11 -0.04 3.23 3.22 5ctsA1 TRP 168 HB3 -0.08 0.09 -0.09 -0.04 3.23 3.11 5ctsA1 TRP 168 HD1 -0.06 0.22 0.03 -0.04 7.22 7.37 5ctsA1 TRP 168 HE1 -0.08 0.05 0.03 -0.04 10.20 10.16 5ctsA1 TRP 168 HE3 -0.16 -0.07 -0.23 -0.04 7.59 7.09 5ctsA1 TRP 168 HZ2 -0.14 0.03 -0.01 -0.04 7.44 7.28 5ctsA1 TRP 168 HZ3 -0.42 -0.08 -0.04 -0.04 7.13 6.55 5ctsA1 TRP 168 HH2 -0.27 0.08 0.02 -0.04 7.19 6.98 5ctsA1 GLU 169 H -0.94 0.36 -0.44 -0.55 8.60 7.03 5ctsA1 GLU 169 HA -1.27 0.03 0.34 -0.75 4.29 2.63 5ctsA1 GLU 169 HB2 -0.48 0.15 0.09 -0.04 2.09 1.81 5ctsA1 GLU 169 HB3 -0.59 -0.05 0.03 -0.04 1.99 1.34 5ctsA1 GLU 169 HG2 -2.50 -0.02 0.01 -0.04 2.34 -0.21 5ctsA1 GLU 169 HG3 -1.76 0.01 0.05 -0.04 2.34 0.61 5ctsA1 MET 170 H -0.04 0.46 -0.10 -0.55 8.47 8.24 5ctsA1 MET 170 HA 0.05 0.04 0.57 -0.75 4.52 4.43 5ctsA1 MET 170 HB2 0.28 0.17 0.14 -0.04 2.15 2.70 5ctsA1 MET 170 HB3 0.25 -0.15 -0.11 -0.04 2.03 1.97 5ctsA1 MET 170 HG2 0.05 0.09 -0.03 -0.04 2.63 2.70 5ctsA1 MET 170 HG3 0.02 -0.03 -0.04 -0.04 2.56 2.47 5ctsA1 MET 170 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 5ctsA1 VAL 171 H 0.05 0.57 -0.04 -0.55 8.24 8.26 5ctsA1 VAL 171 HA -0.08 -0.07 0.41 -0.75 4.13 3.62 5ctsA1 VAL 171 HB 0.01 0.12 0.16 -0.04 2.12 2.37 5ctsA1 VAL 171 HG13 -0.07 0.01 -0.23 -0.04 0.97 0.64 5ctsA1 VAL 171 HG23 -0.49 0.04 -0.04 -0.04 0.95 0.41 5ctsA1 TYR 172 H 0.18 0.68 -0.13 -0.55 8.29 8.47 5ctsA1 TYR 172 HA 0.07 0.03 0.46 -0.75 4.56 4.36 5ctsA1 TYR 172 HB2 0.23 0.04 0.10 -0.04 3.06 3.39 5ctsA1 TYR 172 HB3 0.01 0.19 0.16 -0.04 2.98 3.30 5ctsA1 TYR 172 HD2 0.09 0.08 -0.11 -0.04 7.15 7.17 5ctsA1 TYR 172 HE2 0.16 -0.00 -0.07 -0.04 6.85 6.90 5ctsA1 GLU 173 H 0.19 0.35 -0.19 -0.55 8.60 8.40 5ctsA1 GLU 173 HA 0.03 0.03 0.43 -0.75 4.29 4.03 5ctsA1 GLU 173 HB2 0.08 0.01 0.17 -0.04 2.09 2.32 5ctsA1 GLU 173 HB3 0.08 -0.00 0.06 -0.04 1.99 2.09 5ctsA1 GLU 173 HG2 0.20 0.24 0.21 -0.04 2.34 2.95 5ctsA1 GLU 173 HG3 0.07 -0.01 0.08 -0.04 2.34 2.44 5ctsA1 SER 174 H 0.03 0.56 -0.03 -0.55 8.46 8.47 5ctsA1 SER 174 HA 0.01 0.06 0.62 -0.75 4.49 4.42 5ctsA1 SER 174 HB2 0.16 -0.21 0.26 -0.04 3.95 4.11 5ctsA1 SER 174 HB3 0.06 0.19 0.28 -0.04 3.93 4.42 5ctsA1 ALA 175 H -0.12 0.68 -0.11 -0.55 8.40 8.31 5ctsA1 ALA 175 HA -0.26 -0.03 0.38 -0.75 4.34 3.68 5ctsA1 ALA 175 HB3 -0.09 0.02 0.08 -0.04 1.41 1.38 5ctsA1 MET 176 H -0.26 0.65 -0.03 -0.55 8.47 8.28 5ctsA1 MET 176 HA -0.24 0.01 0.51 -0.75 4.52 4.05 5ctsA1 MET 176 HB2 -0.17 0.10 0.13 -0.04 2.15 2.17 5ctsA1 MET 176 HB3 -0.01 -0.03 -0.00 -0.04 2.03 1.95 5ctsA1 MET 176 HG2 -0.59 0.14 0.09 -0.04 2.63 2.22 5ctsA1 MET 176 HG3 -0.64 -0.07 -0.00 -0.04 2.56 1.81 5ctsA1 MET 176 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.07 5ctsA1 ASP 177 H -0.13 0.54 -0.12 -0.55 8.40 8.13 5ctsA1 ASP 177 HA -0.07 0.10 0.54 -0.75 4.63 4.44 5ctsA1 ASP 177 HB2 -0.02 0.03 0.22 -0.04 2.71 2.89 5ctsA1 ASP 177 HB3 0.07 -0.01 -0.05 -0.04 2.70 2.66 5ctsA1 LEU 178 H -0.28 0.59 -0.09 -0.55 8.37 8.04 5ctsA1 LEU 178 HA -0.15 0.03 0.52 -0.75 4.35 3.99 5ctsA1 LEU 178 HB2 -0.84 -0.04 0.07 -0.04 1.64 0.79 5ctsA1 LEU 178 HB3 -0.47 0.08 0.15 -0.04 1.64 1.36 5ctsA1 LEU 178 HG -0.58 0.02 -0.20 -0.04 1.64 0.84 5ctsA1 LEU 178 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.73 5ctsA1 LEU 178 HD23 -0.51 -0.04 -0.13 -0.04 0.89 0.17 5ctsA1 ILE 179 H -0.49 0.55 -0.17 -0.55 8.25 7.59 5ctsA1 ILE 179 HA -0.49 0.02 0.40 -0.75 4.18 3.35 5ctsA1 ILE 179 HB -1.20 0.10 0.18 -0.04 1.89 0.93 5ctsA1 ILE 179 HG12 -0.66 -0.05 -0.09 -0.04 1.49 0.65 5ctsA1 ILE 179 HG13 -0.54 -0.04 -0.02 -0.04 1.21 0.57 5ctsA1 ILE 179 HG23 -2.44 -0.01 -0.11 -0.04 0.93 -1.68 5ctsA1 ILE 179 HD13 -0.58 0.02 -0.09 -0.04 0.88 0.19 5ctsA1 ALA 180 H -0.53 0.45 -0.23 -0.55 8.40 7.55 5ctsA1 ALA 180 HA -0.08 -0.02 0.39 -0.75 4.34 3.87 5ctsA1 ALA 180 HB3 -0.09 0.06 0.06 -0.04 1.41 1.40 5ctsA1 LYS 181 H -0.12 0.38 -0.31 -0.55 8.42 7.82 5ctsA1 LYS 181 HA -0.02 0.02 0.38 -0.75 4.32 3.94 5ctsA1 LYS 181 HB2 0.00 0.04 0.04 -0.04 1.87 1.91 5ctsA1 LYS 181 HB3 0.01 -0.13 -0.01 -0.04 1.79 1.61 5ctsA1 LYS 181 HG2 0.01 -0.10 0.12 -0.04 1.46 1.45 5ctsA1 LYS 181 HG3 -0.01 0.37 0.19 -0.04 1.46 1.97 5ctsA1 LYS 181 HD2 0.16 -0.08 -0.02 -0.04 1.69 1.72 5ctsA1 LYS 181 HD3 0.06 -0.10 0.06 -0.04 1.68 1.66 5ctsA1 LYS 181 HE2 0.15 -0.12 -0.01 -0.04 2.99 2.97 5ctsA1 LYS 181 HE3 0.04 -0.06 0.10 -0.04 2.99 3.04 5ctsA1 LEU 182 H -0.12 0.47 -0.23 -0.55 8.37 7.95 5ctsA1 LEU 182 HA -0.05 -0.06 0.37 -0.75 4.35 3.86 5ctsA1 LEU 182 HB2 -0.11 0.25 0.17 -0.04 1.64 1.91 5ctsA1 LEU 182 HB3 -0.11 -0.10 -0.04 -0.04 1.64 1.35 5ctsA1 LEU 182 HG -0.19 0.21 0.05 -0.04 1.64 1.66 5ctsA1 LEU 182 HD13 -0.48 -0.02 -0.05 -0.04 0.93 0.33 5ctsA1 LEU 182 HD23 0.09 -0.05 -0.04 -0.04 0.89 0.86 5ctsA1 PRO 183 HA -0.79 -0.00 0.41 -0.51 4.44 3.54 5ctsA1 PRO 183 HB2 -0.39 0.08 -0.09 -0.04 2.28 1.85 5ctsA1 PRO 183 HB3 -1.43 -0.05 0.04 -0.04 2.02 0.54 5ctsA1 PRO 183 HG2 -0.35 0.16 0.01 -0.04 2.03 1.82 5ctsA1 PRO 183 HG3 -1.42 -0.05 -0.01 -0.04 2.03 0.50 5ctsA1 PRO 183 HD2 -0.04 0.34 -0.16 -0.04 3.68 3.77 5ctsA1 PRO 183 HD3 -0.24 0.07 0.01 -0.04 3.65 3.45 5ctsA1 CYS 184 H -0.09 0.39 -0.35 -0.55 8.50 7.91 5ctsA1 CYS 184 HA 0.03 0.08 0.38 -0.75 4.58 4.31 5ctsA1 CYS 184 HB2 -0.01 0.14 0.08 -0.04 2.97 3.14 5ctsA1 CYS 184 HB3 0.01 -0.06 -0.03 -0.04 2.97 2.85 5ctsA1 VAL 185 H -0.00 0.52 -0.07 -0.55 8.24 8.14 5ctsA1 VAL 185 HA 0.05 0.02 0.36 -0.75 4.13 3.81 5ctsA1 VAL 185 HB 0.04 0.11 0.05 -0.04 2.12 2.29 5ctsA1 VAL 185 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 5ctsA1 VAL 185 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 5ctsA1 ALA 186 H 0.04 0.67 -0.10 -0.55 8.40 8.47 5ctsA1 ALA 186 HA 0.22 0.01 0.51 -0.75 4.34 4.32 5ctsA1 ALA 186 HB3 0.18 -0.00 0.00 -0.04 1.41 1.55 5ctsA1 ALA 187 H 0.23 0.62 -0.20 -0.55 8.40 8.50 5ctsA1 ALA 187 HA 0.27 -0.00 0.39 -0.75 4.34 4.24 5ctsA1 ALA 187 HB3 0.21 0.06 -0.05 -0.04 1.41 1.59 5ctsA1 LYS 188 H 0.12 0.50 -0.26 -0.55 8.42 8.23 5ctsA1 LYS 188 HA 0.07 0.03 0.53 -0.75 4.32 4.20 5ctsA1 LYS 188 HB2 0.06 0.11 0.14 -0.04 1.87 2.13 5ctsA1 LYS 188 HB3 0.07 0.08 0.12 -0.04 1.79 2.02 5ctsA1 LYS 188 HG2 0.04 0.01 -0.12 -0.04 1.46 1.35 5ctsA1 LYS 188 HG3 0.03 -0.04 0.08 -0.04 1.46 1.49 5ctsA1 LYS 188 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 5ctsA1 LYS 188 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 5ctsA1 LYS 188 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 5ctsA1 LYS 188 HE3 -0.01 0.06 0.01 -0.04 2.99 3.02 5ctsA1 ILE 189 H 0.17 0.43 -0.28 -0.55 8.25 8.02 5ctsA1 ILE 189 HA 0.08 0.07 0.38 -0.75 4.18 3.95 5ctsA1 ILE 189 HB 0.31 0.19 0.15 -0.04 1.89 2.50 5ctsA1 ILE 189 HG12 0.15 -0.03 -0.04 -0.04 1.49 1.54 5ctsA1 ILE 189 HG13 0.15 0.31 0.09 -0.04 1.21 1.72 5ctsA1 ILE 189 HG23 0.19 -0.02 -0.10 -0.04 0.93 0.96 5ctsA1 ILE 189 HD13 0.13 -0.03 -0.14 -0.04 0.88 0.81 5ctsA1 TYR 190 H 0.26 0.37 -0.35 -0.55 8.29 8.02 5ctsA1 TYR 190 HA -0.18 -0.04 0.28 -0.75 4.56 3.86 5ctsA1 TYR 190 HB2 -0.33 0.00 0.08 -0.04 3.06 2.77 5ctsA1 TYR 190 HB3 -0.06 0.16 0.13 -0.04 2.98 3.17 5ctsA1 TYR 190 HD2 -1.14 0.05 -0.10 -0.04 7.15 5.92 5ctsA1 TYR 190 HE2 -0.16 0.01 -0.06 -0.04 6.85 6.61 5ctsA1 ARG 191 H 0.11 0.57 -0.22 -0.55 8.46 8.36 5ctsA1 ARG 191 HA 0.01 0.01 0.27 -0.75 4.34 3.88 5ctsA1 ARG 191 HB2 0.09 0.44 0.21 -0.04 1.90 2.60 5ctsA1 ARG 191 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 5ctsA1 ARG 191 HG2 0.04 -0.14 -0.30 -0.04 1.67 1.23 5ctsA1 ARG 191 HG3 0.03 -0.06 -0.20 -0.04 1.67 1.41 5ctsA1 ARG 191 HD2 0.15 -0.08 -0.06 -0.04 3.22 3.18 5ctsA1 ARG 191 HD3 0.08 0.35 0.00 -0.04 3.22 3.61 5ctsA1 ASN 192 H -0.03 0.57 -0.20 -0.55 8.53 8.33 5ctsA1 ASN 192 HA -0.06 -0.05 0.13 -0.75 4.76 4.03 5ctsA1 ASN 192 HB2 -0.04 0.07 0.12 -0.04 2.88 2.99 5ctsA1 ASN 192 HB3 -0.05 0.02 -0.13 -0.04 2.79 2.59 5ctsA1 ASN 192 HD21 0.00 -0.13 -0.27 -0.04 7.03 6.60 5ctsA1 ASN 192 HD22 0.03 0.07 -0.22 -0.04 7.74 7.58 5ctsA1 LEU 193 H -0.31 0.53 -0.18 -0.55 8.37 7.86 5ctsA1 LEU 193 HA -0.31 0.07 0.64 -0.75 4.35 4.00 5ctsA1 LEU 193 HB2 -0.72 0.24 0.13 -0.04 1.64 1.24 5ctsA1 LEU 193 HB3 -2.21 -0.06 -0.19 -0.04 1.64 -0.86 5ctsA1 LEU 193 HG -0.50 -0.07 0.01 -0.04 1.64 1.04 5ctsA1 LEU 193 HD13 -0.17 0.02 0.05 -0.04 0.93 0.79 5ctsA1 LEU 193 HD23 -0.18 -0.00 -0.03 -0.04 0.89 0.63 5ctsA1 TYR 194 H -0.49 0.54 -0.03 -0.55 8.29 7.77 5ctsA1 TYR 194 HA -0.19 0.14 0.95 -0.75 4.56 4.71 5ctsA1 TYR 194 HB2 -0.82 0.13 0.06 -0.04 3.06 2.39 5ctsA1 TYR 194 HB3 -0.36 -0.08 0.12 -0.04 2.98 2.61 5ctsA1 TYR 194 HD2 -0.86 0.08 0.01 -0.04 7.15 6.33 5ctsA1 TYR 194 HE2 -0.14 -0.04 -0.05 -0.04 6.85 6.58 5ctsA1 ARG 195 H -0.13 0.48 -0.01 -0.55 8.46 8.25 5ctsA1 ARG 195 HA -0.04 0.20 1.00 -0.75 4.34 4.75 5ctsA1 ARG 195 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 5ctsA1 ARG 195 HB3 -0.02 -0.05 0.16 -0.04 1.80 1.85 5ctsA1 ARG 195 HG2 -0.03 -0.04 -0.25 -0.04 1.67 1.31 5ctsA1 ARG 195 HG3 0.05 0.06 -0.06 -0.04 1.67 1.67 5ctsA1 ARG 195 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 5ctsA1 ARG 195 HD3 -0.03 0.30 -0.29 -0.04 3.22 3.16 5ctsA1 ALA 196 H -0.06 0.11 -0.22 -0.55 8.40 7.69 5ctsA1 ALA 196 HA -0.05 0.04 0.38 -0.75 4.34 3.96 5ctsA1 ALA 196 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 5ctsA1 GLY 197 H -0.02 0.16 0.18 -0.55 8.43 8.20 5ctsA1 GLY 197 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.80 5ctsA1 GLY 197 HA3 -0.02 0.12 0.73 -0.51 4.01 4.33 5ctsA1 SER 198 H -0.02 0.40 -0.05 -0.55 8.46 8.25 5ctsA1 SER 198 HA -0.01 0.04 0.60 -0.75 4.49 4.38 5ctsA1 SER 198 HB2 -0.01 -0.07 0.12 -0.04 3.95 3.96 5ctsA1 SER 198 HB3 -0.02 0.03 0.02 -0.04 3.93 3.93 5ctsA1 SER 199 H 0.00 0.20 0.15 -0.55 8.46 8.26 5ctsA1 SER 199 HA 0.01 0.20 0.88 -0.75 4.49 4.83 5ctsA1 SER 199 HB2 0.00 0.08 -0.00 -0.04 3.95 3.99 5ctsA1 SER 199 HB3 0.00 -0.00 0.04 -0.04 3.93 3.92 5ctsA1 ILE 200 H 0.02 0.11 0.12 -0.55 8.25 7.95 5ctsA1 ILE 200 HA 0.04 0.26 0.49 -0.75 4.18 4.22 5ctsA1 ILE 200 HB 0.06 -0.01 0.08 -0.04 1.89 1.98 5ctsA1 ILE 200 HG12 0.03 -0.10 0.10 -0.04 1.49 1.48 5ctsA1 ILE 200 HG13 0.03 0.21 -0.05 -0.04 1.21 1.35 5ctsA1 ILE 200 HG23 0.07 0.02 -0.17 -0.04 0.93 0.80 5ctsA1 ILE 200 HD13 0.04 -0.03 0.01 -0.04 0.88 0.86 5ctsA1 GLY 201 H 0.01 -0.09 -0.28 -0.55 8.43 7.54 5ctsA1 GLY 201 HA2 0.01 -0.06 0.25 -0.51 4.01 3.70 5ctsA1 GLY 201 HA3 0.01 0.20 0.57 -0.51 4.01 4.28 5ctsA1 ALA 202 H 0.01 0.10 0.13 -0.55 8.40 8.09 5ctsA1 ALA 202 HA 0.01 0.12 0.68 -0.75 4.34 4.40 5ctsA1 ALA 202 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 5ctsA1 ILE 203 H 0.01 0.15 0.18 -0.55 8.25 8.04 5ctsA1 ILE 203 HA 0.01 0.09 0.66 -0.75 4.18 4.19 5ctsA1 ILE 203 HB 0.02 0.06 0.18 -0.04 1.89 2.11 5ctsA1 ILE 203 HG12 0.04 -0.08 0.03 -0.04 1.49 1.44 5ctsA1 ILE 203 HG13 0.02 0.04 -0.10 -0.04 1.21 1.13 5ctsA1 ILE 203 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 5ctsA1 ILE 203 HD13 0.04 0.01 -0.00 -0.04 0.88 0.88 5ctsA1 ASP 204 H -0.00 0.22 0.14 -0.55 8.40 8.20 5ctsA1 ASP 204 HA -0.01 0.13 0.82 -0.75 4.63 4.82 5ctsA1 ASP 204 HB2 -0.03 0.12 -0.00 -0.04 2.71 2.76 5ctsA1 ASP 204 HB3 -0.05 0.01 0.15 -0.04 2.70 2.77 5ctsA1 SER 205 H -0.00 0.24 0.04 -0.55 8.46 8.19 5ctsA1 SER 205 HA 0.01 0.11 0.19 -0.75 4.49 4.05 5ctsA1 SER 205 HB2 -0.01 0.00 -0.17 -0.04 3.95 3.74 5ctsA1 SER 205 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 5ctsA1 LYS 206 H -0.01 -0.02 -0.64 -0.55 8.42 7.19 5ctsA1 LYS 206 HA -0.01 0.22 0.88 -0.75 4.32 4.65 5ctsA1 LYS 206 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 5ctsA1 LYS 206 HB3 -0.00 0.01 0.13 -0.04 1.79 1.89 5ctsA1 LYS 206 HG2 -0.00 0.02 -0.01 -0.04 1.46 1.42 5ctsA1 LYS 206 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.22 5ctsA1 LYS 206 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 5ctsA1 LYS 206 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.51 5ctsA1 LYS 206 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 5ctsA1 LYS 206 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 5ctsA1 LEU 207 H -0.01 0.59 -0.12 -0.55 8.37 8.28 5ctsA1 LEU 207 HA 0.00 0.23 1.07 -0.75 4.35 4.91 5ctsA1 LEU 207 HB2 -0.08 0.06 -0.01 -0.04 1.64 1.57 5ctsA1 LEU 207 HB3 -0.13 -0.13 0.09 -0.04 1.64 1.43 5ctsA1 LEU 207 HG -0.13 -0.08 -0.12 -0.04 1.64 1.26 5ctsA1 LEU 207 HD13 -0.65 -0.00 -0.09 -0.04 0.93 0.15 5ctsA1 LEU 207 HD23 -0.15 0.03 -0.11 -0.04 0.89 0.62 5ctsA1 ASP 208 H 0.11 0.09 0.15 -0.55 8.40 8.20 5ctsA1 ASP 208 HA 0.12 0.17 0.59 -0.75 4.63 4.76 5ctsA1 ASP 208 HB2 0.16 -0.10 0.17 -0.04 2.71 2.90 5ctsA1 ASP 208 HB3 0.09 0.14 0.10 -0.04 2.70 2.99 5ctsA1 TRP 209 H 0.40 0.14 0.15 -0.55 7.97 8.11 5ctsA1 TRP 209 HA 0.11 0.19 0.40 -0.75 4.62 4.56 5ctsA1 TRP 209 HB2 0.35 0.07 0.12 -0.04 3.23 3.73 5ctsA1 TRP 209 HB3 0.24 -0.13 0.13 -0.04 3.23 3.43 5ctsA1 TRP 209 HD1 0.11 0.07 -0.03 -0.04 7.22 7.33 5ctsA1 TRP 209 HE1 -0.41 0.35 -0.03 -0.04 10.20 10.07 5ctsA1 TRP 209 HE3 0.18 -0.15 -0.06 -0.04 7.59 7.52 5ctsA1 TRP 209 HZ2 -0.45 0.10 0.01 -0.04 7.44 7.06 5ctsA1 TRP 209 HZ3 0.08 -0.00 -0.07 -0.04 7.13 7.09 5ctsA1 TRP 209 HH2 -0.13 0.15 -0.11 -0.04 7.19 7.06 5ctsA1 SER 210 H 0.33 0.03 -0.20 -0.55 8.46 8.07 5ctsA1 SER 210 HA -0.03 0.13 0.25 -0.75 4.49 4.08 5ctsA1 SER 210 HB2 0.12 -0.04 0.06 -0.04 3.95 4.05 5ctsA1 SER 210 HB3 0.01 0.07 -0.07 -0.04 3.93 3.89 5ctsA1 HIS 211 H 0.22 0.06 -0.18 -0.55 8.41 7.96 5ctsA1 HIS 211 HA 0.02 0.07 0.46 -0.75 4.63 4.42 5ctsA1 HIS 211 HB2 0.04 -0.07 0.10 -0.04 3.26 3.30 5ctsA1 HIS 211 HB3 0.06 0.11 0.09 -0.04 3.20 3.41 5ctsA1 HIS 211 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 5ctsA1 HIS 211 HE1 0.03 0.06 -0.02 -0.04 7.75 7.77 5ctsA1 ASN 212 H 0.13 0.48 -0.21 -0.55 8.53 8.38 5ctsA1 ASN 212 HA 0.02 0.06 0.48 -0.75 4.76 4.57 5ctsA1 ASN 212 HB2 0.07 0.11 0.07 -0.04 2.88 3.09 5ctsA1 ASN 212 HB3 0.03 0.03 -0.04 -0.04 2.79 2.77 5ctsA1 ASN 212 HD21 0.03 0.34 0.03 -0.04 7.03 7.38 5ctsA1 ASN 212 HD22 0.10 0.04 -0.18 -0.04 7.74 7.66 5ctsA1 PHE 213 H 0.09 0.30 -0.33 -0.55 8.34 7.86 5ctsA1 PHE 213 HA -0.13 0.08 0.37 -0.75 4.62 4.18 5ctsA1 PHE 213 HB2 -0.45 0.08 0.08 -0.04 3.15 2.82 5ctsA1 PHE 213 HB3 -0.23 0.11 0.11 -0.04 3.06 3.01 5ctsA1 PHE 213 HD2 -0.24 0.01 -0.00 -0.04 7.28 7.00 5ctsA1 PHE 213 HE2 -0.12 -0.01 -0.08 -0.04 7.38 7.13 5ctsA1 PHE 213 HZ -0.02 -0.04 -0.15 -0.04 7.32 7.07 5ctsA1 THR 214 H 0.06 0.59 0.04 -0.55 8.28 8.42 5ctsA1 THR 214 HA -0.08 0.01 0.53 -0.75 4.39 4.10 5ctsA1 THR 214 HB 0.20 0.00 0.01 -0.04 4.32 4.49 5ctsA1 THR 214 HG23 -0.16 0.03 -0.03 -0.04 1.22 1.02 5ctsA1 ASN 215 H 0.13 0.42 -0.38 -0.55 8.53 8.16 5ctsA1 ASN 215 HA 0.09 0.07 0.51 -0.75 4.76 4.67 5ctsA1 ASN 215 HB2 0.06 0.11 0.19 -0.04 2.88 3.20 5ctsA1 ASN 215 HB3 0.04 0.02 -0.05 -0.04 2.79 2.76 5ctsA1 ASN 215 HD21 -0.10 -0.09 -0.03 -0.04 7.03 6.77 5ctsA1 ASN 215 HD22 -0.06 -0.01 -0.00 -0.04 7.74 7.62 5ctsA1 MET 216 H 0.08 0.47 -0.12 -0.55 8.47 8.35 5ctsA1 MET 216 HA 0.05 0.25 0.53 -0.75 4.52 4.60 5ctsA1 MET 216 HB2 0.16 0.04 0.14 -0.04 2.15 2.45 5ctsA1 MET 216 HB3 0.11 -0.12 0.01 -0.04 2.03 1.99 5ctsA1 MET 216 HG2 0.05 0.23 -0.08 -0.04 2.63 2.79 5ctsA1 MET 216 HG3 0.06 0.13 0.00 -0.04 2.56 2.72 5ctsA1 MET 216 HE3 0.02 -0.03 -0.28 -0.04 2.10 1.77 5ctsA1 LEU 217 H 0.00 0.32 -0.33 -0.55 8.37 7.82 5ctsA1 LEU 217 HA -0.03 0.04 0.50 -0.75 4.35 4.11 5ctsA1 LEU 217 HB2 -0.08 -0.03 0.10 -0.04 1.64 1.60 5ctsA1 LEU 217 HB3 -0.19 -0.06 -0.01 -0.04 1.64 1.35 5ctsA1 LEU 217 HG -0.49 0.17 -0.03 -0.04 1.64 1.26 5ctsA1 LEU 217 HD13 -0.88 -0.05 -0.11 -0.04 0.93 -0.15 5ctsA1 LEU 217 HD23 -0.47 -0.01 -0.06 -0.04 0.89 0.31 5ctsA1 GLY 218 H 0.04 0.28 -0.41 -0.55 8.43 7.80 5ctsA1 GLY 218 HA2 -0.04 0.07 0.25 -0.51 4.01 3.77 5ctsA1 GLY 218 HA3 -0.11 0.13 0.72 -0.51 4.01 4.24 5ctsA1 TYR 219 H 0.16 0.52 0.10 -0.55 8.29 8.52 5ctsA1 TYR 219 HA -0.14 0.21 1.06 -0.75 4.56 4.94 5ctsA1 TYR 219 HB2 -0.05 -0.02 0.03 -0.04 3.06 2.98 5ctsA1 TYR 219 HB3 -0.32 -0.14 -0.05 -0.04 2.98 2.44 5ctsA1 TYR 219 HD2 -0.49 -0.04 -0.16 -0.04 7.15 6.42 5ctsA1 TYR 219 HE2 -0.39 0.07 -0.14 -0.04 6.85 6.34 5ctsA1 THR 220 H -0.03 0.12 0.18 -0.55 8.28 8.01 5ctsA1 THR 220 HA 0.05 0.25 0.75 -0.75 4.39 4.69 5ctsA1 THR 220 HB 0.02 -0.01 0.04 -0.04 4.32 4.33 5ctsA1 THR 220 HG23 -0.03 0.05 -0.09 -0.04 1.22 1.10 5ctsA1 ASP 221 H 0.06 0.09 0.08 -0.55 8.40 8.08 5ctsA1 ASP 221 HA 0.05 0.04 0.52 -0.75 4.63 4.48 5ctsA1 ASP 221 HB2 0.09 0.13 0.17 -0.04 2.71 3.06 5ctsA1 ASP 221 HB3 0.13 0.00 0.16 -0.04 2.70 2.95 5ctsA1 ALA 222 H 0.03 0.19 0.28 -0.55 8.40 8.35 5ctsA1 ALA 222 HA -0.05 0.08 0.38 -0.75 4.34 4.01 5ctsA1 ALA 222 HB3 0.00 0.04 0.19 -0.04 1.41 1.61 5ctsA1 GLN 223 H 0.02 0.09 -0.22 -0.55 8.47 7.82 5ctsA1 GLN 223 HA -0.08 0.10 0.31 -0.75 4.36 3.94 5ctsA1 GLN 223 HB2 0.13 0.01 0.06 -0.04 2.15 2.30 5ctsA1 GLN 223 HB3 -0.02 0.05 -0.07 -0.04 2.02 1.94 5ctsA1 GLN 223 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.37 5ctsA1 GLN 223 HG3 0.03 0.10 0.01 -0.04 2.39 2.49 5ctsA1 GLN 223 HE21 -0.32 -0.01 0.01 -0.04 6.97 6.61 5ctsA1 GLN 223 HE22 -0.29 -0.00 0.04 -0.04 7.69 7.40 5ctsA1 PHE 224 H -0.09 0.17 -0.25 -0.55 8.34 7.62 5ctsA1 PHE 224 HA -0.83 0.07 0.51 -0.75 4.62 3.62 5ctsA1 PHE 224 HB2 -0.26 -0.02 0.12 -0.04 3.15 2.94 5ctsA1 PHE 224 HB3 -0.17 0.17 0.01 -0.04 3.06 3.01 5ctsA1 PHE 224 HD2 -0.29 0.02 -0.06 -0.04 7.28 6.92 5ctsA1 PHE 224 HE2 -0.45 0.01 -0.03 -0.04 7.38 6.87 5ctsA1 PHE 224 HZ -0.71 -0.00 -0.06 -0.04 7.32 6.50 5ctsA1 THR 225 H -0.11 0.44 -0.26 -0.55 8.28 7.81 5ctsA1 THR 225 HA -0.26 0.03 0.35 -0.75 4.39 3.75 5ctsA1 THR 225 HB -0.19 0.13 0.06 -0.04 4.32 4.28 5ctsA1 THR 225 HG23 -0.24 -0.02 -0.10 -0.04 1.22 0.81 5ctsA1 GLU 226 H -0.15 0.33 -0.15 -0.55 8.60 8.09 5ctsA1 GLU 226 HA -0.06 -0.01 0.47 -0.75 4.29 3.93 5ctsA1 GLU 226 HB2 -0.05 0.12 0.18 -0.04 2.09 2.30 5ctsA1 GLU 226 HB3 0.05 -0.02 0.03 -0.04 1.99 2.02 5ctsA1 GLU 226 HG2 -0.06 0.01 0.08 -0.04 2.34 2.33 5ctsA1 GLU 226 HG3 -0.03 0.05 0.05 -0.04 2.34 2.37 5ctsA1 LEU 227 H -0.27 0.59 -0.15 -0.55 8.37 7.99 5ctsA1 LEU 227 HA -0.63 0.01 0.41 -0.75 4.35 3.38 5ctsA1 LEU 227 HB2 -0.48 0.03 0.09 -0.04 1.64 1.24 5ctsA1 LEU 227 HB3 -0.66 0.16 0.20 -0.04 1.64 1.30 5ctsA1 LEU 227 HG -0.45 -0.03 -0.29 -0.04 1.64 0.83 5ctsA1 LEU 227 HD13 -0.71 -0.02 0.01 -0.04 0.93 0.17 5ctsA1 LEU 227 HD23 -0.06 0.00 -0.15 -0.04 0.89 0.64 5ctsA1 MET 228 H -0.54 0.63 -0.17 -0.55 8.47 7.84 5ctsA1 MET 228 HA -0.36 -0.02 0.33 -0.75 4.52 3.71 5ctsA1 MET 228 HB2 -0.69 0.13 0.09 -0.04 2.15 1.65 5ctsA1 MET 228 HB3 -0.26 0.03 0.06 -0.04 2.03 1.82 5ctsA1 MET 228 HG2 -0.27 0.04 -0.02 -0.04 2.63 2.35 5ctsA1 MET 228 HG3 -0.14 -0.09 -0.05 -0.04 2.56 2.24 5ctsA1 MET 228 HE3 -0.20 -0.03 -0.04 -0.04 2.10 1.79 5ctsA1 ARG 229 H -0.12 0.54 -0.13 -0.55 8.46 8.20 5ctsA1 ARG 229 HA 0.08 -0.11 0.44 -0.75 4.34 3.99 5ctsA1 ARG 229 HB2 0.00 0.09 -0.05 -0.04 1.90 1.91 5ctsA1 ARG 229 HB3 0.06 0.05 -0.01 -0.04 1.80 1.85 5ctsA1 ARG 229 HG2 -0.03 -0.03 0.09 -0.04 1.67 1.66 5ctsA1 ARG 229 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 5ctsA1 ARG 229 HD2 0.05 0.09 -0.07 -0.04 3.22 3.25 5ctsA1 ARG 229 HD3 0.07 -0.21 0.02 -0.04 3.22 3.06 5ctsA1 LEU 230 H -0.07 0.52 -0.18 -0.55 8.37 8.11 5ctsA1 LEU 230 HA 0.01 0.07 0.54 -0.75 4.35 4.22 5ctsA1 LEU 230 HB2 -0.01 0.02 0.11 -0.04 1.64 1.71 5ctsA1 LEU 230 HB3 -0.18 0.12 0.17 -0.04 1.64 1.71 5ctsA1 LEU 230 HG -0.09 -0.07 -0.22 -0.04 1.64 1.23 5ctsA1 LEU 230 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 5ctsA1 LEU 230 HD23 -0.07 0.00 -0.06 -0.04 0.89 0.72 5ctsA1 TYR 231 H 0.01 0.69 -0.09 -0.55 8.29 8.35 5ctsA1 TYR 231 HA 0.03 -0.03 0.32 -0.75 4.56 4.12 5ctsA1 TYR 231 HB2 -0.22 0.08 0.06 -0.04 3.06 2.93 5ctsA1 TYR 231 HB3 -0.16 0.10 0.15 -0.04 2.98 3.03 5ctsA1 TYR 231 HD2 -0.15 0.05 -0.28 -0.04 7.15 6.72 5ctsA1 TYR 231 HE2 -0.37 -0.02 -0.27 -0.04 6.85 6.16 5ctsA1 LEU 232 H 0.19 0.72 -0.04 -0.55 8.37 8.70 5ctsA1 LEU 232 HA 0.31 0.02 0.35 -0.75 4.35 4.27 5ctsA1 LEU 232 HB2 0.26 0.03 0.05 -0.04 1.64 1.94 5ctsA1 LEU 232 HB3 0.39 -0.03 0.03 -0.04 1.64 1.99 5ctsA1 LEU 232 HG 0.11 0.06 0.04 -0.04 1.64 1.81 5ctsA1 LEU 232 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.69 5ctsA1 LEU 232 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.90 5ctsA1 THR 233 H 0.12 0.40 -0.51 -0.55 8.28 7.74 5ctsA1 THR 233 HA 0.08 0.02 0.70 -0.75 4.39 4.44 5ctsA1 THR 233 HB 0.04 0.19 0.17 -0.04 4.32 4.69 5ctsA1 THR 233 HG23 -0.01 -0.04 -0.23 -0.04 1.22 0.91 5ctsA1 ILE 234 H 0.02 0.65 0.03 -0.55 8.25 8.39 5ctsA1 ILE 234 HA 0.08 0.07 0.51 -0.75 4.18 4.09 5ctsA1 ILE 234 HB -0.10 -0.12 0.12 -0.04 1.89 1.75 5ctsA1 ILE 234 HG12 -0.20 0.15 0.04 -0.04 1.49 1.45 5ctsA1 ILE 234 HG13 -0.62 -0.03 -0.23 -0.04 1.21 0.29 5ctsA1 ILE 234 HG23 -0.01 0.05 0.03 -0.04 0.93 0.95 5ctsA1 ILE 234 HD13 -0.27 -0.05 -0.03 -0.04 0.88 0.50 5ctsA1 HIS 235 H 0.09 0.41 -0.33 -0.55 8.41 8.03 5ctsA1 HIS 235 HA -0.11 0.09 0.69 -0.75 4.63 4.54 5ctsA1 HIS 235 HB2 -0.07 0.11 -0.00 -0.04 3.26 3.25 5ctsA1 HIS 235 HB3 -0.10 -0.05 0.05 -0.04 3.20 3.07 5ctsA1 HIS 235 HD2 -2.15 -0.06 -0.03 -0.04 6.97 4.69 5ctsA1 HIS 235 HE1 -1.31 -0.02 -0.05 -0.04 7.75 6.34 5ctsA1 SER 236 H 0.14 0.24 -0.59 -0.55 8.46 7.70 5ctsA1 SER 236 HA 0.20 0.18 0.23 -0.75 4.49 4.35 5ctsA1 SER 236 HB2 -0.07 0.26 0.03 -0.04 3.95 4.13 5ctsA1 SER 236 HB3 -0.01 -0.08 -0.14 -0.04 3.93 3.66 5ctsA1 ASP 237 H 0.38 0.32 -0.18 -0.55 8.40 8.36 5ctsA1 ASP 237 HA 0.34 0.07 0.63 -0.75 4.63 4.92 5ctsA1 ASP 237 HB2 0.29 0.01 -0.40 -0.04 2.71 2.57 5ctsA1 ASP 237 HB3 0.58 0.04 -0.14 -0.04 2.70 3.14 5ctsA1 HIS 238 H 0.28 0.25 -0.05 -0.55 8.41 8.35 5ctsA1 HIS 238 HA 0.10 0.14 0.62 -0.75 4.63 4.74 5ctsA1 HIS 238 HB2 0.20 0.06 -0.30 -0.04 3.26 3.18 5ctsA1 HIS 238 HB3 0.15 -0.06 0.13 -0.04 3.20 3.38 5ctsA1 HIS 238 HD2 0.21 -0.04 0.03 -0.04 6.97 7.13 5ctsA1 HIS 238 HE1 -0.10 -0.09 0.05 -0.04 7.75 7.57 5ctsA1 GLU 239 H 0.10 0.14 -0.18 -0.55 8.60 8.12 5ctsA1 GLU 239 HA 0.01 0.23 0.24 -0.75 4.29 4.02 5ctsA1 GLU 239 HB2 -0.09 0.14 0.20 -0.04 2.09 2.30 5ctsA1 GLU 239 HB3 -0.12 -0.07 -0.28 -0.04 1.99 1.48 5ctsA1 GLU 239 HG2 -0.21 0.02 -0.25 -0.04 2.34 1.87 5ctsA1 GLU 239 HG3 -0.17 -0.13 0.04 -0.04 2.34 2.03 5ctsA1 GLY 240 H -0.42 0.20 0.16 -0.55 8.43 7.82 5ctsA1 GLY 240 HA2 -1.48 0.09 0.33 -0.51 4.01 2.44 5ctsA1 GLY 240 HA3 -0.84 0.10 0.21 -0.51 4.01 2.97 5ctsA1 GLY 241 H -0.25 0.04 -0.02 -0.55 8.43 7.66 5ctsA1 GLY 241 HA2 -0.25 0.15 0.32 -0.51 4.01 3.72 5ctsA1 GLY 241 HA3 -0.15 0.04 0.26 -0.51 4.01 3.64 5ctsA1 ASN 242 H -0.10 0.12 -0.42 -0.55 8.53 7.58 5ctsA1 ASN 242 HA -0.11 0.14 0.57 -0.75 4.76 4.60 5ctsA1 ASN 242 HB2 -0.02 -0.06 0.14 -0.04 2.88 2.89 5ctsA1 ASN 242 HB3 0.09 0.12 0.08 -0.04 2.79 3.03 5ctsA1 ASN 242 HD21 0.14 -0.11 -0.06 -0.04 7.03 6.96 5ctsA1 ASN 242 HD22 0.12 0.53 -0.00 -0.04 7.74 8.34 5ctsA1 VAL 243 H -0.42 0.14 0.14 -0.55 8.24 7.55 5ctsA1 VAL 243 HA -0.06 0.18 0.39 -0.75 4.13 3.89 5ctsA1 VAL 243 HB -0.51 -0.10 0.10 -0.04 2.12 1.56 5ctsA1 VAL 243 HG13 -0.02 0.02 -0.14 -0.04 0.97 0.79 5ctsA1 VAL 243 HG23 -0.16 0.03 0.05 -0.04 0.95 0.84 5ctsA1 SER 244 H 0.22 0.04 -0.15 -0.55 8.46 8.03 5ctsA1 SER 244 HA 0.05 0.15 0.56 -0.75 4.49 4.50 5ctsA1 SER 244 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.94 5ctsA1 SER 244 HB3 0.04 -0.03 0.08 -0.04 3.93 3.97 5ctsA1 ALA 245 H 0.12 0.05 -0.15 -0.55 8.40 7.87 5ctsA1 ALA 245 HA 0.18 0.02 0.43 -0.75 4.34 4.22 5ctsA1 ALA 245 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 5ctsA1 HIS 246 H 0.10 0.62 -0.26 -0.55 8.41 8.32 5ctsA1 HIS 246 HA 0.02 0.04 0.50 -0.75 4.63 4.44 5ctsA1 HIS 246 HB2 -0.07 0.13 0.07 -0.04 3.26 3.35 5ctsA1 HIS 246 HB3 -0.03 0.00 0.01 -0.04 3.20 3.14 5ctsA1 HIS 246 HD2 0.13 -0.12 0.11 -0.04 6.97 7.05 5ctsA1 HIS 246 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.65 5ctsA1 THR 247 H 0.05 0.57 -0.18 -0.55 8.28 8.18 5ctsA1 THR 247 HA -0.09 0.02 0.37 -0.75 4.39 3.94 5ctsA1 THR 247 HB -0.00 0.00 0.05 -0.04 4.32 4.33 5ctsA1 THR 247 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 5ctsA1 SER 248 H 0.11 0.50 -0.08 -0.55 8.46 8.44 5ctsA1 SER 248 HA 0.09 0.11 0.49 -0.75 4.49 4.42 5ctsA1 SER 248 HB2 0.16 -0.08 -0.12 -0.04 3.95 3.87 5ctsA1 SER 248 HB3 0.14 -0.02 0.05 -0.04 3.93 4.06 5ctsA1 HIS 249 H 0.30 0.50 -0.31 -0.55 8.41 8.35 5ctsA1 HIS 249 HA 0.17 0.00 0.54 -0.75 4.63 4.59 5ctsA1 HIS 249 HB2 0.30 -0.02 0.11 -0.04 3.26 3.61 5ctsA1 HIS 249 HB3 0.28 0.13 0.23 -0.04 3.20 3.80 5ctsA1 HIS 249 HD2 0.31 -0.08 0.00 -0.04 6.97 7.16 5ctsA1 HIS 249 HE1 0.10 -0.00 -0.02 -0.04 7.75 7.78 5ctsA1 LEU 250 H 0.23 0.76 0.06 -0.55 8.37 8.88 5ctsA1 LEU 250 HA 0.10 0.01 0.37 -0.75 4.35 4.07 5ctsA1 LEU 250 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 5ctsA1 LEU 250 HB3 -0.03 0.06 0.20 -0.04 1.64 1.84 5ctsA1 LEU 250 HG -0.01 -0.02 -0.22 -0.04 1.64 1.34 5ctsA1 LEU 250 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 5ctsA1 LEU 250 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 5ctsA1 VAL 251 H 0.04 0.61 -0.15 -0.55 8.24 8.19 5ctsA1 VAL 251 HA 0.01 0.04 0.50 -0.75 4.13 3.93 5ctsA1 VAL 251 HB 0.03 0.09 0.16 -0.04 2.12 2.36 5ctsA1 VAL 251 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 5ctsA1 VAL 251 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 5ctsA1 GLY 252 H 0.04 0.55 -0.18 -0.55 8.43 8.29 5ctsA1 GLY 252 HA2 -0.03 0.10 0.41 -0.51 4.01 3.99 5ctsA1 GLY 252 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 5ctsA1 SER 253 H -0.02 0.43 -0.38 -0.55 8.46 7.94 5ctsA1 SER 253 HA -0.01 0.10 0.27 -0.75 4.49 4.10 5ctsA1 SER 253 HB2 0.01 0.15 -0.09 -0.04 3.95 3.98 5ctsA1 SER 253 HB3 -0.10 0.09 0.05 -0.04 3.93 3.93 5ctsA1 ALA 254 H -0.00 0.34 -0.47 -0.55 8.40 7.72 5ctsA1 ALA 254 HA 0.01 0.09 0.62 -0.75 4.34 4.31 5ctsA1 ALA 254 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 5ctsA1 LEU 255 H -0.02 0.47 -0.51 -0.55 8.37 7.75 5ctsA1 LEU 255 HA -0.05 0.20 0.25 -0.75 4.35 3.99 5ctsA1 LEU 255 HB2 -0.21 0.05 0.12 -0.04 1.64 1.56 5ctsA1 LEU 255 HB3 -0.01 -0.12 0.11 -0.04 1.64 1.58 5ctsA1 LEU 255 HG 0.02 0.05 -0.41 -0.04 1.64 1.26 5ctsA1 LEU 255 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.95 5ctsA1 LEU 255 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 5ctsA1 SER 256 H -0.01 0.22 -0.22 -0.55 8.46 7.90 5ctsA1 SER 256 HA 0.01 0.02 0.54 -0.75 4.49 4.30 5ctsA1 SER 256 HB2 0.02 0.07 -0.13 -0.04 3.95 3.87 5ctsA1 SER 256 HB3 0.04 -0.14 -0.07 -0.04 3.93 3.71 5ctsA1 ASP 257 H 0.11 0.05 0.13 -0.55 8.40 8.15 5ctsA1 ASP 257 HA 0.14 0.20 0.26 -0.75 4.63 4.47 5ctsA1 ASP 257 HB2 0.28 -0.08 0.21 -0.04 2.71 3.07 5ctsA1 ASP 257 HB3 0.26 0.08 0.16 -0.04 2.70 3.17 5ctsA1 PRO 258 HA -0.03 0.18 0.42 -0.51 4.44 4.50 5ctsA1 PRO 258 HB2 -0.25 0.01 -0.04 -0.04 2.28 1.96 5ctsA1 PRO 258 HB3 -0.13 0.09 0.06 -0.04 2.02 2.00 5ctsA1 PRO 258 HG2 -0.10 0.03 0.15 -0.04 2.03 2.07 5ctsA1 PRO 258 HG3 -0.16 0.13 0.07 -0.04 2.03 2.03 5ctsA1 PRO 258 HD2 0.09 -0.05 0.24 -0.04 3.68 3.92 5ctsA1 PRO 258 HD3 -0.19 0.23 0.14 -0.04 3.65 3.80 5ctsA1 TYR 259 H 0.18 0.06 -0.21 -0.55 8.29 7.77 5ctsA1 TYR 259 HA 0.08 0.12 0.39 -0.75 4.56 4.41 5ctsA1 TYR 259 HB2 0.06 -0.12 0.07 -0.04 3.06 3.03 5ctsA1 TYR 259 HB3 0.06 0.29 -0.08 -0.04 2.98 3.20 5ctsA1 TYR 259 HD2 0.04 -0.05 0.04 -0.04 7.15 7.14 5ctsA1 TYR 259 HE2 -0.01 -0.03 0.00 -0.04 6.85 6.77 5ctsA1 LEU 260 H 0.19 0.06 -0.17 -0.55 8.37 7.90 5ctsA1 LEU 260 HA 0.11 0.07 0.41 -0.75 4.35 4.19 5ctsA1 LEU 260 HB2 0.08 0.08 -0.03 -0.04 1.64 1.73 5ctsA1 LEU 260 HB3 0.06 0.05 -0.04 -0.04 1.64 1.66 5ctsA1 LEU 260 HG 0.11 -0.10 0.07 -0.04 1.64 1.67 5ctsA1 LEU 260 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 5ctsA1 LEU 260 HD23 0.07 0.02 0.02 -0.04 0.89 0.96 5ctsA1 SER 261 H 0.08 0.46 -0.37 -0.55 8.46 8.09 5ctsA1 SER 261 HA 0.05 0.09 0.40 -0.75 4.49 4.28 5ctsA1 SER 261 HB2 0.07 0.02 0.07 -0.04 3.95 4.07 5ctsA1 SER 261 HB3 0.04 0.01 -0.12 -0.04 3.93 3.81 5ctsA1 PHE 262 H 0.20 0.45 -0.30 -0.55 8.34 8.14 5ctsA1 PHE 262 HA 0.02 0.03 0.53 -0.75 4.62 4.45 5ctsA1 PHE 262 HB2 -0.04 0.09 0.10 -0.04 3.15 3.26 5ctsA1 PHE 262 HB3 -0.01 0.07 0.12 -0.04 3.06 3.19 5ctsA1 PHE 262 HD2 0.02 0.01 -0.09 -0.04 7.28 7.17 5ctsA1 PHE 262 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.19 5ctsA1 PHE 262 HZ 0.02 0.24 -0.09 -0.04 7.32 7.45 5ctsA1 ALA 263 H 0.15 0.59 -0.13 -0.55 8.40 8.46 5ctsA1 ALA 263 HA -0.09 -0.01 0.39 -0.75 4.34 3.87 5ctsA1 ALA 263 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 5ctsA1 ALA 264 H 0.00 0.51 -0.24 -0.55 8.40 8.13 5ctsA1 ALA 264 HA -0.03 0.02 0.43 -0.75 4.34 4.00 5ctsA1 ALA 264 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 5ctsA1 ALA 265 H -0.09 0.43 -0.40 -0.55 8.40 7.80 5ctsA1 ALA 265 HA -0.05 0.02 0.48 -0.75 4.34 4.03 5ctsA1 ALA 265 HB3 -0.15 0.07 0.14 -0.04 1.41 1.43 5ctsA1 MET 266 H -0.32 0.52 -0.25 -0.55 8.47 7.87 5ctsA1 MET 266 HA -0.25 -0.06 0.42 -0.75 4.52 3.87 5ctsA1 MET 266 HB2 -0.19 0.19 0.12 -0.04 2.15 2.24 5ctsA1 MET 266 HB3 -0.15 -0.07 0.01 -0.04 2.03 1.77 5ctsA1 MET 266 HG2 -0.94 0.23 -0.04 -0.04 2.63 1.85 5ctsA1 MET 266 HG3 -0.28 -0.02 -0.09 -0.04 2.56 2.13 5ctsA1 MET 266 HE3 -0.47 0.02 -0.15 -0.04 2.10 1.46 5ctsA1 ASN 267 H -0.10 0.44 -0.23 -0.55 8.53 8.10 5ctsA1 ASN 267 HA -0.07 0.00 0.44 -0.75 4.76 4.38 5ctsA1 ASN 267 HB2 -0.05 0.16 0.12 -0.04 2.88 3.08 5ctsA1 ASN 267 HB3 -0.04 -0.02 -0.02 -0.04 2.79 2.67 5ctsA1 ASN 267 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 5ctsA1 ASN 267 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 5ctsA1 GLY 268 H -0.06 0.35 -0.53 -0.55 8.43 7.65 5ctsA1 GLY 268 HA2 -0.01 0.08 0.51 -0.51 4.01 4.08 5ctsA1 GLY 268 HA3 0.00 0.08 0.21 -0.51 4.01 3.79 5ctsA1 LEU 269 H -0.10 0.61 0.11 -0.55 8.37 8.44 5ctsA1 LEU 269 HA -0.43 -0.17 0.50 -0.75 4.35 3.50 5ctsA1 LEU 269 HB2 -0.29 0.09 0.12 -0.04 1.64 1.52 5ctsA1 LEU 269 HB3 -0.24 0.12 0.06 -0.04 1.64 1.53 5ctsA1 LEU 269 HG -0.56 -0.09 0.01 -0.04 1.64 0.96 5ctsA1 LEU 269 HD13 -1.50 -0.04 0.06 -0.04 0.93 -0.60 5ctsA1 LEU 269 HD23 -0.36 0.02 -0.16 -0.04 0.89 0.34 5ctsA1 ALA 270 H -0.10 0.52 -0.45 -0.55 8.40 7.82 5ctsA1 ALA 270 HA -0.09 -0.05 0.38 -0.75 4.34 3.82 5ctsA1 ALA 270 HB3 -0.10 0.05 -0.01 -0.04 1.41 1.31 5ctsA1 GLY 271 H -0.02 0.44 -0.54 -0.55 8.43 7.77 5ctsA1 GLY 271 HA2 -0.03 0.20 0.73 -0.51 4.01 4.41 5ctsA1 GLY 271 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 5ctsA1 PRO 272 HA 0.02 -0.02 0.21 -0.51 4.44 4.14 5ctsA1 PRO 272 HB2 0.01 0.07 -0.08 -0.04 2.28 2.23 5ctsA1 PRO 272 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 5ctsA1 PRO 272 HG2 -0.00 0.08 0.07 -0.04 2.03 2.14 5ctsA1 PRO 272 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 5ctsA1 PRO 272 HD2 -0.01 0.10 0.21 -0.04 3.68 3.94 5ctsA1 PRO 272 HD3 -0.03 0.25 0.27 -0.04 3.65 4.10 5ctsA1 LEU 273 H 0.02 0.12 -0.30 -0.55 8.37 7.66 5ctsA1 LEU 273 HA 0.02 0.16 0.65 -0.75 4.35 4.42 5ctsA1 LEU 273 HB2 0.00 -0.02 -0.05 -0.04 1.64 1.54 5ctsA1 LEU 273 HB3 -0.01 0.01 0.08 -0.04 1.64 1.68 5ctsA1 LEU 273 HG -0.00 -0.04 -0.02 -0.04 1.64 1.54 5ctsA1 LEU 273 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 5ctsA1 LEU 273 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.76 5ctsA1 HIS 274 H 0.09 0.34 -0.49 -0.55 8.41 7.81 5ctsA1 HIS 274 HA -0.01 0.17 0.88 -0.75 4.63 4.92 5ctsA1 HIS 274 HB2 -0.04 0.01 -0.00 -0.04 3.26 3.19 5ctsA1 HIS 274 HB3 -0.07 0.16 0.25 -0.04 3.20 3.49 5ctsA1 HIS 274 HD2 -0.10 0.12 -0.33 -0.04 6.97 6.61 5ctsA1 HIS 274 HE1 0.02 0.05 0.03 -0.04 7.75 7.80 5ctsA1 GLY 275 H -0.56 0.15 0.27 -0.55 8.43 7.74 5ctsA1 GLY 275 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 5ctsA1 GLY 275 HA3 -0.45 0.06 0.38 -0.51 4.01 3.50 5ctsA1 LEU 276 H -0.02 0.49 -0.21 -0.55 8.37 8.07 5ctsA1 LEU 276 HA 0.08 -0.06 0.38 -0.75 4.35 4.00 5ctsA1 LEU 276 HB2 -0.03 0.13 -0.30 -0.04 1.64 1.41 5ctsA1 LEU 276 HB3 0.01 -0.03 -0.36 -0.04 1.64 1.22 5ctsA1 LEU 276 HG 0.06 -0.16 0.12 -0.04 1.64 1.61 5ctsA1 LEU 276 HD13 -0.06 0.01 0.04 -0.04 0.93 0.88 5ctsA1 LEU 276 HD23 -0.05 0.05 -0.01 -0.04 0.89 0.85 5ctsA1 ALA 277 H 0.09 0.45 -0.66 -0.55 8.40 7.73 5ctsA1 ALA 277 HA 0.07 0.05 0.38 -0.75 4.34 4.08 5ctsA1 ALA 277 HB3 0.09 0.03 0.01 -0.04 1.41 1.50 5ctsA1 ASN 278 H 0.19 0.51 -0.18 -0.55 8.53 8.51 5ctsA1 ASN 278 HA 0.19 0.01 0.43 -0.75 4.76 4.63 5ctsA1 ASN 278 HB2 0.23 0.20 0.04 -0.04 2.88 3.30 5ctsA1 ASN 278 HB3 0.31 -0.05 -0.34 -0.04 2.79 2.67 5ctsA1 ASN 278 HD21 0.21 0.01 -0.14 -0.04 7.03 7.07 5ctsA1 ASN 278 HD22 0.29 -0.09 -0.67 -0.04 7.74 7.23 5ctsA1 GLN 279 H 0.18 0.42 -0.26 -0.55 8.47 8.26 5ctsA1 GLN 279 HA 0.22 0.06 0.63 -0.75 4.36 4.52 5ctsA1 GLN 279 HB2 0.13 0.10 0.16 -0.04 2.15 2.49 5ctsA1 GLN 279 HB3 0.15 0.10 0.21 -0.04 2.02 2.44 5ctsA1 GLN 279 HG2 0.11 0.03 -0.36 -0.04 2.40 2.13 5ctsA1 GLN 279 HG3 0.07 -0.08 -0.18 -0.04 2.39 2.15 5ctsA1 GLN 279 HE21 0.11 0.02 0.00 -0.04 6.97 7.06 5ctsA1 GLN 279 HE22 0.09 0.01 -0.07 -0.04 7.69 7.68 5ctsA1 GLU 280 H 0.12 0.46 0.02 -0.55 8.60 8.66 5ctsA1 GLU 280 HA 0.12 0.02 0.21 -0.75 4.29 3.89 5ctsA1 GLU 280 HB2 0.06 0.01 0.11 -0.04 2.09 2.23 5ctsA1 GLU 280 HB3 0.06 0.04 0.01 -0.04 1.99 2.06 5ctsA1 GLU 280 HG2 0.07 0.13 -0.08 -0.04 2.34 2.42 5ctsA1 GLU 280 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 5ctsA1 VAL 281 H 0.13 0.65 -0.24 -0.55 8.24 8.24 5ctsA1 VAL 281 HA 0.14 0.08 0.46 -0.75 4.13 4.05 5ctsA1 VAL 281 HB 0.16 0.09 0.10 -0.04 2.12 2.43 5ctsA1 VAL 281 HG13 0.18 -0.00 -0.12 -0.04 0.97 0.99 5ctsA1 VAL 281 HG23 0.06 0.11 -0.27 -0.04 0.95 0.81 5ctsA1 LEU 282 H 0.22 0.33 -0.15 -0.55 8.37 8.23 5ctsA1 LEU 282 HA 0.21 0.03 0.43 -0.75 4.35 4.26 5ctsA1 LEU 282 HB2 0.32 0.08 0.19 -0.04 1.64 2.19 5ctsA1 LEU 282 HB3 0.17 0.01 0.03 -0.04 1.64 1.81 5ctsA1 LEU 282 HG 0.18 -0.01 0.05 -0.04 1.64 1.82 5ctsA1 LEU 282 HD13 0.24 -0.01 -0.15 -0.04 0.93 0.96 5ctsA1 LEU 282 HD23 0.34 0.01 -0.02 -0.04 0.89 1.17 5ctsA1 GLY 283 H 0.17 0.51 -0.16 -0.55 8.43 8.42 5ctsA1 GLY 283 HA2 0.11 0.01 0.35 -0.51 4.01 3.97 5ctsA1 GLY 283 HA3 0.14 0.06 0.26 -0.51 4.01 3.97 5ctsA1 TRP 284 H 0.38 0.43 -0.31 -0.55 7.97 7.92 5ctsA1 TRP 284 HA 0.11 0.05 0.58 -0.75 4.62 4.61 5ctsA1 TRP 284 HB2 0.09 0.07 0.15 -0.04 3.23 3.51 5ctsA1 TRP 284 HB3 0.10 0.12 0.24 -0.04 3.23 3.64 5ctsA1 TRP 284 HD1 0.11 -0.00 0.03 -0.04 7.22 7.32 5ctsA1 TRP 284 HE1 0.08 0.01 -0.00 -0.04 10.20 10.25 5ctsA1 TRP 284 HE3 0.08 0.07 -0.09 -0.04 7.59 7.61 5ctsA1 TRP 284 HZ2 0.11 -0.01 -0.03 -0.04 7.44 7.48 5ctsA1 TRP 284 HZ3 0.04 -0.02 -0.03 -0.04 7.13 7.07 5ctsA1 TRP 284 HH2 0.02 -0.03 -0.01 -0.04 7.19 7.12 5ctsA1 LEU 285 H 0.34 0.60 0.00 -0.55 8.37 8.76 5ctsA1 LEU 285 HA -0.05 0.01 0.43 -0.75 4.35 3.98 5ctsA1 LEU 285 HB2 0.17 0.08 0.21 -0.04 1.64 2.06 5ctsA1 LEU 285 HB3 0.08 -0.05 -0.06 -0.04 1.64 1.57 5ctsA1 LEU 285 HG 0.34 0.16 0.07 -0.04 1.64 2.17 5ctsA1 LEU 285 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 5ctsA1 LEU 285 HD23 0.30 -0.01 -0.02 -0.04 0.89 1.12 5ctsA1 ALA 286 H 0.09 0.72 -0.14 -0.55 8.40 8.53 5ctsA1 ALA 286 HA 0.00 0.01 0.43 -0.75 4.34 4.03 5ctsA1 ALA 286 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 5ctsA1 GLN 287 H 0.00 0.42 -0.29 -0.55 8.47 8.05 5ctsA1 GLN 287 HA -0.00 -0.00 0.28 -0.75 4.36 3.88 5ctsA1 GLN 287 HB2 0.02 0.22 0.26 -0.04 2.15 2.62 5ctsA1 GLN 287 HB3 -0.01 0.04 -0.11 -0.04 2.02 1.90 5ctsA1 GLN 287 HG2 0.09 -0.02 -0.00 -0.04 2.40 2.43 5ctsA1 GLN 287 HG3 0.07 -0.04 -0.02 -0.04 2.39 2.35 5ctsA1 GLN 287 HE21 0.06 -0.12 0.02 -0.04 6.97 6.89 5ctsA1 GLN 287 HE22 0.07 0.41 0.19 -0.04 7.69 8.32 5ctsA1 LEU 288 H -0.36 0.56 -0.13 -0.55 8.37 7.90 5ctsA1 LEU 288 HA -1.34 -0.01 0.53 -0.75 4.35 2.77 5ctsA1 LEU 288 HB2 -1.15 0.11 0.18 -0.04 1.64 0.75 5ctsA1 LEU 288 HB3 -0.47 0.13 0.30 -0.04 1.64 1.56 5ctsA1 LEU 288 HG -0.45 -0.01 -0.04 -0.04 1.64 1.10 5ctsA1 LEU 288 HD13 -1.25 -0.02 0.01 -0.04 0.93 -0.37 5ctsA1 LEU 288 HD23 -0.60 -0.02 -0.00 -0.04 0.89 0.23 5ctsA1 GLN 289 H -0.21 0.64 -0.02 -0.55 8.47 8.33 5ctsA1 GLN 289 HA -0.14 -0.03 0.20 -0.75 4.36 3.64 5ctsA1 GLN 289 HB2 -0.08 0.15 0.11 -0.04 2.15 2.28 5ctsA1 GLN 289 HB3 -0.06 0.08 -0.31 -0.04 2.02 1.69 5ctsA1 GLN 289 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.26 5ctsA1 GLN 289 HG3 -0.06 0.01 0.06 -0.04 2.39 2.37 5ctsA1 GLN 289 HE21 0.01 -0.08 -0.06 -0.04 6.97 6.80 5ctsA1 GLN 289 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 5ctsA1 LYS 290 H -0.09 0.15 -0.74 -0.55 8.42 7.18 5ctsA1 LYS 290 HA -0.03 0.03 0.69 -0.75 4.32 4.26 5ctsA1 LYS 290 HB2 -0.02 0.09 0.13 -0.04 1.87 2.02 5ctsA1 LYS 290 HB3 -0.02 0.13 0.11 -0.04 1.79 1.97 5ctsA1 LYS 290 HG2 0.00 -0.03 -0.16 -0.04 1.46 1.23 5ctsA1 LYS 290 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 5ctsA1 LYS 290 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 5ctsA1 LYS 290 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 5ctsA1 LYS 290 HE2 0.00 0.08 0.01 -0.04 2.99 3.04 5ctsA1 LYS 290 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 5ctsA1 ALA 291 H -0.05 0.59 0.01 -0.55 8.40 8.40 5ctsA1 ALA 291 HA 0.01 0.07 0.56 -0.75 4.34 4.22 5ctsA1 ALA 291 HB3 0.10 -0.01 0.13 -0.04 1.41 1.59 5ctsA1 ALA 295 HA -0.02 -0.06 0.21 -0.75 4.34 3.71 5ctsA1 ALA 295 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 5ctsA1 GLY 296 H -0.04 0.11 0.05 -0.55 8.43 8.01 5ctsA1 GLY 296 HA2 -0.02 0.11 0.64 -0.51 4.01 4.23 5ctsA1 GLY 296 HA3 -0.04 0.03 0.17 -0.51 4.01 3.66 5ctsA1 ALA 297 H -0.01 0.11 0.14 -0.55 8.40 8.10 5ctsA1 ALA 297 HA 0.00 0.16 0.52 -0.75 4.34 4.27 5ctsA1 ALA 297 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 5ctsA1 ASP 298 H 0.01 0.22 0.16 -0.55 8.40 8.25 5ctsA1 ASP 298 HA 0.01 0.16 0.27 -0.75 4.63 4.32 5ctsA1 ASP 298 HB2 0.02 -0.03 0.01 -0.04 2.71 2.67 5ctsA1 ASP 298 HB3 0.02 0.05 -0.03 -0.04 2.70 2.71 5ctsA1 ALA 299 H 0.02 0.08 -0.18 -0.55 8.40 7.78 5ctsA1 ALA 299 HA 0.05 0.16 0.65 -0.75 4.34 4.45 5ctsA1 ALA 299 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 5ctsA1 SER 300 H 0.02 0.15 -0.21 -0.55 8.46 7.87 5ctsA1 SER 300 HA 0.05 0.13 0.57 -0.75 4.49 4.49 5ctsA1 SER 300 HB2 0.01 -0.08 0.12 -0.04 3.95 3.95 5ctsA1 SER 300 HB3 0.01 0.10 -0.00 -0.04 3.93 4.00 5ctsA1 LEU 301 H 0.03 0.28 -0.36 -0.55 8.37 7.77 5ctsA1 LEU 301 HA -0.01 0.08 0.38 -0.75 4.35 4.04 5ctsA1 LEU 301 HB2 0.01 0.14 0.13 -0.04 1.64 1.88 5ctsA1 LEU 301 HB3 0.03 0.05 -0.02 -0.04 1.64 1.66 5ctsA1 LEU 301 HG -0.00 -0.03 -0.01 -0.04 1.64 1.55 5ctsA1 LEU 301 HD13 -0.08 -0.00 -0.10 -0.04 0.93 0.70 5ctsA1 LEU 301 HD23 0.01 0.01 -0.16 -0.04 0.89 0.71 5ctsA1 ARG 302 H 0.08 0.18 -0.44 -0.55 8.46 7.73 5ctsA1 ARG 302 HA 0.08 0.07 0.50 -0.75 4.34 4.23 5ctsA1 ARG 302 HB2 0.08 0.02 0.08 -0.04 1.90 2.05 5ctsA1 ARG 302 HB3 0.10 0.05 0.26 -0.04 1.80 2.17 5ctsA1 ARG 302 HG2 0.30 0.02 -0.12 -0.04 1.67 1.83 5ctsA1 ARG 302 HG3 0.26 -0.04 0.04 -0.04 1.67 1.89 5ctsA1 ARG 302 HD2 0.12 0.01 -0.00 -0.04 3.22 3.30 5ctsA1 ARG 302 HD3 0.11 -0.03 0.02 -0.04 3.22 3.28 5ctsA1 ASP 303 H 0.13 0.29 -0.29 -0.55 8.40 7.98 5ctsA1 ASP 303 HA 0.22 0.04 0.31 -0.75 4.63 4.44 5ctsA1 ASP 303 HB2 0.11 0.12 0.15 -0.04 2.71 3.04 5ctsA1 ASP 303 HB3 0.09 0.00 -0.03 -0.04 2.70 2.73 5ctsA1 TYR 304 H 0.20 0.32 -0.42 -0.55 8.29 7.84 5ctsA1 TYR 304 HA 0.00 0.05 0.41 -0.75 4.56 4.27 5ctsA1 TYR 304 HB2 -0.07 0.16 0.13 -0.04 3.06 3.24 5ctsA1 TYR 304 HB3 -0.08 0.08 0.02 -0.04 2.98 2.96 5ctsA1 TYR 304 HD2 -0.25 0.01 -0.12 -0.04 7.15 6.74 5ctsA1 TYR 304 HE2 -0.78 0.02 0.00 -0.04 6.85 6.06 5ctsA1 ILE 305 H 0.18 0.37 -0.24 -0.55 8.25 8.02 5ctsA1 ILE 305 HA 0.28 0.04 0.55 -0.75 4.18 4.30 5ctsA1 ILE 305 HB -0.11 0.13 0.17 -0.04 1.89 2.04 5ctsA1 ILE 305 HG12 0.40 -0.05 0.05 -0.04 1.49 1.85 5ctsA1 ILE 305 HG13 0.20 0.33 0.17 -0.04 1.21 1.86 5ctsA1 ILE 305 HG23 -0.28 -0.02 -0.06 -0.04 0.93 0.53 5ctsA1 ILE 305 HD13 0.01 -0.04 -0.03 -0.04 0.88 0.78 5ctsA1 TRP 306 H 0.12 0.55 -0.11 -0.55 7.97 7.99 5ctsA1 TRP 306 HA 0.02 0.02 0.35 -0.75 4.62 4.25 5ctsA1 TRP 306 HB2 0.01 0.09 0.12 -0.04 3.23 3.41 5ctsA1 TRP 306 HB3 -0.00 -0.02 -0.06 -0.04 3.23 3.11 5ctsA1 TRP 306 HD1 0.01 0.04 -0.06 -0.04 7.22 7.17 5ctsA1 TRP 306 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.12 5ctsA1 TRP 306 HE3 -0.00 -0.05 0.05 -0.04 7.59 7.54 5ctsA1 TRP 306 HZ2 -0.02 -0.00 -0.00 -0.04 7.44 7.37 5ctsA1 TRP 306 HZ3 -0.01 0.02 -0.02 -0.04 7.13 7.08 5ctsA1 TRP 306 HH2 -0.02 0.04 -0.04 -0.04 7.19 7.13 5ctsA1 ASN 307 H 0.11 0.44 -0.31 -0.55 8.53 8.22 5ctsA1 ASN 307 HA 0.08 0.03 0.48 -0.75 4.76 4.59 5ctsA1 ASN 307 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.86 5ctsA1 ASN 307 HB3 -0.10 0.14 0.17 -0.04 2.79 2.96 5ctsA1 ASN 307 HD21 -0.06 -0.02 -0.07 -0.04 7.03 6.84 5ctsA1 ASN 307 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.67 5ctsA1 THR 308 H 0.01 0.35 -0.30 -0.55 8.28 7.79 5ctsA1 THR 308 HA 0.05 0.04 0.41 -0.75 4.39 4.14 5ctsA1 THR 308 HB 0.14 0.09 0.08 -0.04 4.32 4.59 5ctsA1 THR 308 HG23 0.12 0.00 -0.35 -0.04 1.22 0.95 5ctsA1 LEU 309 H -0.01 0.49 -0.07 -0.55 8.37 8.23 5ctsA1 LEU 309 HA -0.01 0.15 0.44 -0.75 4.35 4.17 5ctsA1 LEU 309 HB2 -0.06 0.05 0.16 -0.04 1.64 1.76 5ctsA1 LEU 309 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 5ctsA1 LEU 309 HG -0.26 0.10 0.02 -0.04 1.64 1.46 5ctsA1 LEU 309 HD13 -0.96 -0.03 -0.10 -0.04 0.93 -0.20 5ctsA1 LEU 309 HD23 -0.17 0.00 0.01 -0.04 0.89 0.70 5ctsA1 ASN 310 H 0.16 0.73 -0.15 -0.55 8.53 8.73 5ctsA1 ASN 310 HA 0.13 0.01 0.39 -0.75 4.76 4.54 5ctsA1 ASN 310 HB2 0.12 0.07 0.09 -0.04 2.88 3.11 5ctsA1 ASN 310 HB3 0.07 -0.07 0.04 -0.04 2.79 2.80 5ctsA1 ASN 310 HD21 0.06 -0.07 -0.04 -0.04 7.03 6.94 5ctsA1 ASN 310 HD22 0.12 -0.04 -0.10 -0.04 7.74 7.68 5ctsA1 SER 311 H 0.05 0.28 -0.70 -0.55 8.46 7.55 5ctsA1 SER 311 HA 0.03 0.07 0.67 -0.75 4.49 4.51 5ctsA1 SER 311 HB2 0.03 0.12 0.12 -0.04 3.95 4.18 5ctsA1 SER 311 HB3 0.02 -0.11 0.12 -0.04 3.93 3.93 5ctsA1 GLY 312 H 0.04 0.42 -0.33 -0.55 8.43 8.01 5ctsA1 GLY 312 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 5ctsA1 GLY 312 HA3 0.02 0.02 0.46 -0.51 4.01 4.00 5ctsA1 ARG 313 H 0.02 0.40 0.02 -0.55 8.46 8.34 5ctsA1 ARG 313 HA 0.01 0.12 0.86 -0.75 4.34 4.58 5ctsA1 ARG 313 HB2 0.04 0.14 -0.04 -0.04 1.90 2.00 5ctsA1 ARG 313 HB3 0.04 0.02 -0.05 -0.04 1.80 1.76 5ctsA1 ARG 313 HG2 0.05 -0.07 -0.03 -0.04 1.67 1.57 5ctsA1 ARG 313 HG3 0.03 0.10 -0.22 -0.04 1.67 1.54 5ctsA1 ARG 313 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 5ctsA1 ARG 313 HD3 0.03 0.15 -0.24 -0.04 3.22 3.12 5ctsA1 VAL 314 H -0.02 0.10 0.08 -0.55 8.24 7.85 5ctsA1 VAL 314 HA -0.06 0.23 0.94 -0.75 4.13 4.48 5ctsA1 VAL 314 HB -0.06 0.09 -0.07 -0.04 2.12 2.04 5ctsA1 VAL 314 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 5ctsA1 VAL 314 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.69 5ctsA1 VAL 315 H -0.14 0.16 0.06 -0.55 8.24 7.77 5ctsA1 VAL 315 HA -0.54 0.17 0.72 -0.75 4.13 3.72 5ctsA1 VAL 315 HB -0.24 -0.03 0.11 -0.04 2.12 1.93 5ctsA1 VAL 315 HG13 -0.66 0.02 -0.05 -0.04 0.97 0.24 5ctsA1 VAL 315 HG23 -0.18 0.01 -0.02 -0.04 0.95 0.73 5ctsA1 PRO 316 HA -0.09 0.06 0.49 -0.51 4.44 4.39 5ctsA1 PRO 316 HB2 -0.06 -0.01 -0.20 -0.04 2.28 1.97 5ctsA1 PRO 316 HB3 -0.06 -0.00 -0.03 -0.04 2.02 1.89 5ctsA1 PRO 316 HG2 -0.39 0.01 -0.01 -0.04 2.03 1.60 5ctsA1 PRO 316 HG3 -0.17 0.07 -0.06 -0.04 2.03 1.83 5ctsA1 PRO 316 HD2 -1.36 0.05 0.23 -0.04 3.68 2.56 5ctsA1 PRO 316 HD3 -0.45 0.54 0.25 -0.04 3.65 3.95 5ctsA1 GLY 317 H -0.01 0.17 0.12 -0.55 8.43 8.16 5ctsA1 GLY 317 HA2 -0.02 -0.17 0.18 -0.51 4.01 3.50 5ctsA1 GLY 317 HA3 -0.03 0.17 0.47 -0.51 4.01 4.11 5ctsA1 TYR 318 H 0.03 0.32 -0.13 -0.55 8.29 7.96 5ctsA1 TYR 318 HA -0.04 0.06 0.71 -0.75 4.56 4.54 5ctsA1 TYR 318 HB2 -0.15 0.07 -0.15 -0.04 3.06 2.78 5ctsA1 TYR 318 HB3 -0.12 0.07 -0.21 -0.04 2.98 2.69 5ctsA1 TYR 318 HD2 -0.13 0.17 -0.42 -0.04 7.15 6.74 5ctsA1 TYR 318 HE2 0.03 0.01 -0.04 -0.04 6.85 6.80 5ctsA1 GLY 319 H 0.06 0.63 0.06 -0.55 8.43 8.64 5ctsA1 GLY 319 HA2 0.07 0.37 0.45 -0.51 4.01 4.38 5ctsA1 GLY 319 HA3 0.04 0.08 0.71 -0.51 4.01 4.33 5ctsA1 HIS 320 H 0.09 0.32 0.18 -0.55 8.41 8.45 5ctsA1 HIS 320 HA 0.03 0.03 0.47 -0.75 4.63 4.41 5ctsA1 HIS 320 HB2 0.04 0.19 -0.32 -0.04 3.26 3.14 5ctsA1 HIS 320 HB3 0.06 0.17 -0.05 -0.04 3.20 3.33 5ctsA1 HIS 320 HD2 0.04 0.04 0.11 -0.04 6.97 7.12 5ctsA1 HIS 320 HE1 0.14 0.09 0.02 -0.04 7.75 7.96 5ctsA1 ALA 321 H -0.50 0.11 0.16 -0.55 8.40 7.62 5ctsA1 ALA 321 HA -0.02 0.14 0.52 -0.75 4.34 4.22 5ctsA1 ALA 321 HB3 -0.11 0.00 0.07 -0.04 1.41 1.33 5ctsA1 VAL 322 H 0.58 -0.18 -0.13 -0.55 8.24 7.96 5ctsA1 VAL 322 HA 0.08 0.32 1.02 -0.75 4.13 4.80 5ctsA1 VAL 322 HB 0.24 -0.13 0.00 -0.04 2.12 2.20 5ctsA1 VAL 322 HG13 0.01 0.00 -0.22 -0.04 0.97 0.72 5ctsA1 VAL 322 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 5ctsA1 LEU 323 H 0.47 -0.16 0.01 -0.55 8.37 8.14 5ctsA1 LEU 323 HA -0.02 0.11 0.49 -0.75 4.35 4.17 5ctsA1 LEU 323 HB2 -0.33 -0.10 0.05 -0.04 1.64 1.23 5ctsA1 LEU 323 HB3 -0.06 0.18 -0.02 -0.04 1.64 1.70 5ctsA1 LEU 323 HG -0.20 -0.06 -0.06 -0.04 1.64 1.27 5ctsA1 LEU 323 HD13 -0.36 -0.03 0.03 -0.04 0.93 0.52 5ctsA1 LEU 323 HD23 -0.08 0.05 -0.14 -0.04 0.89 0.68 5ctsA1 ARG 324 H 0.02 0.55 0.37 -0.55 8.46 8.85 5ctsA1 ARG 324 HA 0.15 0.14 0.72 -0.75 4.34 4.59 5ctsA1 ARG 324 HB2 0.04 0.04 0.02 -0.04 1.90 1.96 5ctsA1 ARG 324 HB3 0.09 -0.03 0.14 -0.04 1.80 1.96 5ctsA1 ARG 324 HG2 0.05 0.15 -0.25 -0.04 1.67 1.59 5ctsA1 ARG 324 HG3 0.05 -0.07 -0.06 -0.04 1.67 1.55 5ctsA1 ARG 324 HD2 0.09 0.02 -0.05 -0.04 3.22 3.23 5ctsA1 ARG 324 HD3 0.11 0.15 -0.02 -0.04 3.22 3.41 5ctsA1 LYS 325 H 0.01 0.09 0.13 -0.55 8.42 8.09 5ctsA1 LYS 325 HA -0.40 0.17 0.80 -0.75 4.32 4.14 5ctsA1 LYS 325 HB2 -0.13 0.10 -0.05 -0.04 1.87 1.75 5ctsA1 LYS 325 HB3 -0.28 -0.07 0.13 -0.04 1.79 1.54 5ctsA1 LYS 325 HG2 -0.05 -0.11 -0.38 -0.04 1.46 0.88 5ctsA1 LYS 325 HG3 -0.09 0.07 0.05 -0.04 1.46 1.44 5ctsA1 LYS 325 HD2 -0.20 -0.04 0.04 -0.04 1.69 1.45 5ctsA1 LYS 325 HD3 -0.14 0.17 0.07 -0.04 1.68 1.74 5ctsA1 LYS 325 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.82 5ctsA1 LYS 325 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 5ctsA1 THR 326 H -0.53 0.14 0.11 -0.55 8.28 7.45 5ctsA1 THR 326 HA -0.01 0.11 0.40 -0.75 4.39 4.13 5ctsA1 THR 326 HB -0.16 -0.01 0.09 -0.04 4.32 4.20 5ctsA1 THR 326 HG23 -0.13 0.01 -0.16 -0.04 1.22 0.90 5ctsA1 ASP 327 H -0.07 0.48 0.27 -0.55 8.40 8.52 5ctsA1 ASP 327 HA -0.07 0.15 0.46 -0.75 4.63 4.41 5ctsA1 ASP 327 HB2 -0.08 0.25 0.33 -0.04 2.71 3.16 5ctsA1 ASP 327 HB3 -0.01 -0.15 0.15 -0.04 2.70 2.65 5ctsA1 PRO 328 HA -0.02 0.09 0.42 -0.51 4.44 4.42 5ctsA1 PRO 328 HB2 -0.03 -0.03 0.03 -0.04 2.28 2.21 5ctsA1 PRO 328 HB3 -0.03 0.13 0.19 -0.04 2.02 2.26 5ctsA1 PRO 328 HG2 -0.04 -0.10 0.17 -0.04 2.03 2.02 5ctsA1 PRO 328 HG3 -0.05 0.35 0.25 -0.04 2.03 2.54 5ctsA1 PRO 328 HD2 -0.05 -0.04 0.27 -0.04 3.68 3.82 5ctsA1 PRO 328 HD3 -0.06 0.40 0.18 -0.04 3.65 4.13 5ctsA1 ARG 329 H -0.06 0.07 -0.38 -0.55 8.46 7.54 5ctsA1 ARG 329 HA -0.10 0.15 0.56 -0.75 4.34 4.19 5ctsA1 ARG 329 HB2 -0.15 -0.11 0.08 -0.04 1.90 1.68 5ctsA1 ARG 329 HB3 -0.26 0.03 0.01 -0.04 1.80 1.53 5ctsA1 ARG 329 HG2 -0.15 0.09 0.06 -0.04 1.67 1.63 5ctsA1 ARG 329 HG3 -0.07 -0.07 0.03 -0.04 1.67 1.53 5ctsA1 ARG 329 HD2 -0.28 0.15 0.03 -0.04 3.22 3.08 5ctsA1 ARG 329 HD3 -0.05 0.07 0.07 -0.04 3.22 3.27 5ctsA1 TYR 330 H 0.03 0.33 -0.26 -0.55 8.29 7.84 5ctsA1 TYR 330 HA -0.10 0.05 0.41 -0.75 4.56 4.16 5ctsA1 TYR 330 HB2 -0.12 -0.09 -0.23 -0.04 3.06 2.58 5ctsA1 TYR 330 HB3 -0.13 0.25 0.07 -0.04 2.98 3.13 5ctsA1 TYR 330 HD2 -0.14 0.02 -0.17 -0.04 7.15 6.82 5ctsA1 TYR 330 HE2 -0.27 0.04 -0.14 -0.04 6.85 6.44 5ctsA1 THR 331 H 0.04 0.34 -0.09 -0.55 8.28 8.02 5ctsA1 THR 331 HA -0.05 0.05 0.31 -0.75 4.39 3.95 5ctsA1 THR 331 HB -0.02 0.06 0.07 -0.04 4.32 4.40 5ctsA1 THR 331 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 5ctsA1 CYS 332 H -0.07 0.51 -0.23 -0.55 8.50 8.16 5ctsA1 CYS 332 HA -0.04 0.03 0.47 -0.75 4.58 4.28 5ctsA1 CYS 332 HB2 -0.05 0.12 0.18 -0.04 2.97 3.17 5ctsA1 CYS 332 HB3 -0.12 0.16 0.09 -0.04 2.97 3.06 5ctsA1 GLN 333 H -0.25 0.39 -0.38 -0.55 8.47 7.68 5ctsA1 GLN 333 HA -0.20 0.03 0.47 -0.75 4.36 3.91 5ctsA1 GLN 333 HB2 -0.47 0.11 0.15 -0.04 2.15 1.90 5ctsA1 GLN 333 HB3 -0.53 -0.01 -0.09 -0.04 2.02 1.35 5ctsA1 GLN 333 HG2 -0.20 -0.04 -0.02 -0.04 2.40 2.10 5ctsA1 GLN 333 HG3 -0.22 0.03 -0.01 -0.04 2.39 2.14 5ctsA1 GLN 333 HE21 -0.16 0.00 0.01 -0.04 6.97 6.78 5ctsA1 GLN 333 HE22 -0.17 0.08 -0.05 -0.04 7.69 7.51 5ctsA1 ARG 334 H -0.53 0.54 -0.08 -0.55 8.46 7.84 5ctsA1 ARG 334 HA -0.46 0.02 0.45 -0.75 4.34 3.59 5ctsA1 ARG 334 HB2 -0.35 0.01 0.04 -0.04 1.90 1.57 5ctsA1 ARG 334 HB3 -0.16 0.09 0.15 -0.04 1.80 1.83 5ctsA1 ARG 334 HG2 0.09 0.01 -0.31 -0.04 1.67 1.42 5ctsA1 ARG 334 HG3 0.30 -0.04 -0.02 -0.04 1.67 1.87 5ctsA1 ARG 334 HD2 0.26 0.01 -0.05 -0.04 3.22 3.39 5ctsA1 ARG 334 HD3 0.13 -0.02 -0.06 -0.04 3.22 3.23 5ctsA1 GLU 335 H -0.12 0.69 -0.16 -0.55 8.60 8.46 5ctsA1 GLU 335 HA -0.04 0.02 0.49 -0.75 4.29 4.01 5ctsA1 GLU 335 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 5ctsA1 GLU 335 HB3 -0.03 0.11 0.14 -0.04 1.99 2.17 5ctsA1 GLU 335 HG2 -0.04 -0.00 -0.10 -0.04 2.34 2.16 5ctsA1 GLU 335 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.28 5ctsA1 PHE 336 H 0.04 0.33 -0.37 -0.55 8.34 7.79 5ctsA1 PHE 336 HA 0.03 0.04 0.40 -0.75 4.62 4.33 5ctsA1 PHE 336 HB2 -0.05 0.06 0.10 -0.04 3.15 3.22 5ctsA1 PHE 336 HB3 -0.11 0.13 0.14 -0.04 3.06 3.19 5ctsA1 PHE 336 HD2 0.00 0.03 -0.19 -0.04 7.28 7.08 5ctsA1 PHE 336 HE2 -0.00 -0.01 -0.13 -0.04 7.38 7.19 5ctsA1 PHE 336 HZ -0.36 0.03 -0.03 -0.04 7.32 6.92 5ctsA1 ALA 337 H -0.11 0.51 -0.09 -0.55 8.40 8.17 5ctsA1 ALA 337 HA -0.23 -0.04 0.40 -0.75 4.34 3.72 5ctsA1 ALA 337 HB3 -1.03 0.04 0.05 -0.04 1.41 0.43 5ctsA1 LEU 338 H -0.21 0.72 -0.09 -0.55 8.37 8.25 5ctsA1 LEU 338 HA -0.01 -0.00 0.34 -0.75 4.35 3.92 5ctsA1 LEU 338 HB2 -0.04 0.07 0.07 -0.04 1.64 1.70 5ctsA1 LEU 338 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 5ctsA1 LEU 338 HG 0.13 0.20 0.07 -0.04 1.64 2.00 5ctsA1 LEU 338 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.85 5ctsA1 LEU 338 HD23 0.37 -0.02 -0.03 -0.04 0.89 1.17 5ctsA1 LYS 339 H -0.27 0.29 -0.53 -0.55 8.42 7.36 5ctsA1 LYS 339 HA -0.27 0.05 0.48 -0.75 4.32 3.82 5ctsA1 LYS 339 HB2 -1.00 0.10 0.09 -0.04 1.87 1.02 5ctsA1 LYS 339 HB3 -0.89 -0.08 -0.13 -0.04 1.79 0.65 5ctsA1 LYS 339 HG2 -0.26 0.10 0.02 -0.04 1.46 1.28 5ctsA1 LYS 339 HG3 -0.29 -0.08 -0.01 -0.04 1.46 1.04 5ctsA1 LYS 339 HD2 -0.14 -0.06 -0.02 -0.04 1.69 1.42 5ctsA1 LYS 339 HD3 -0.19 -0.00 -0.11 -0.04 1.68 1.34 5ctsA1 LYS 339 HE2 -0.11 0.42 0.11 -0.04 2.99 3.37 5ctsA1 LYS 339 HE3 -0.08 -0.09 -0.01 -0.04 2.99 2.77 5ctsA1 HIS 340 H -0.40 0.39 -0.01 -0.55 8.41 7.85 5ctsA1 HIS 340 HA -0.14 0.13 0.87 -0.75 4.63 4.74 5ctsA1 HIS 340 HB2 -0.32 0.03 -0.02 -0.04 3.26 2.92 5ctsA1 HIS 340 HB3 -0.04 -0.09 -0.02 -0.04 3.20 3.01 5ctsA1 HIS 340 HD2 -0.11 -0.01 -0.01 -0.04 6.97 6.79 5ctsA1 HIS 340 HE1 -0.54 -0.02 -0.04 -0.04 7.75 7.10 5ctsA1 LEU 341 H -0.25 0.70 0.13 -0.55 8.37 8.40 5ctsA1 LEU 341 HA -0.26 0.13 0.61 -0.75 4.35 4.08 5ctsA1 LEU 341 HB2 -1.12 -0.11 0.19 -0.04 1.64 0.55 5ctsA1 LEU 341 HB3 -1.61 0.11 -0.05 -0.04 1.64 0.05 5ctsA1 LEU 341 HG -0.45 0.07 0.10 -0.04 1.64 1.32 5ctsA1 LEU 341 HD13 -0.33 -0.03 -0.00 -0.04 0.93 0.53 5ctsA1 LEU 341 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.60 5ctsA1 PRO 342 HA 0.23 0.07 0.21 -0.51 4.44 4.44 5ctsA1 PRO 342 HB2 0.08 -0.03 -0.05 -0.04 2.28 2.24 5ctsA1 PRO 342 HB3 0.08 0.07 0.10 -0.04 2.02 2.23 5ctsA1 PRO 342 HG2 0.00 -0.04 -0.03 -0.04 2.03 1.92 5ctsA1 PRO 342 HG3 -0.05 0.33 -0.03 -0.04 2.03 2.25 5ctsA1 PRO 342 HD2 -0.03 0.04 -0.13 -0.04 3.68 3.52 5ctsA1 PRO 342 HD3 -0.11 0.07 -0.45 -0.04 3.65 3.13 5ctsA1 GLY 343 H 0.06 0.10 -0.30 -0.55 8.43 7.74 5ctsA1 GLY 343 HA2 0.08 0.16 0.55 -0.51 4.01 4.29 5ctsA1 GLY 343 HA3 0.07 -0.01 0.23 -0.51 4.01 3.79 5ctsA1 ASP 344 H 0.12 0.30 -0.34 -0.55 8.40 7.93 5ctsA1 ASP 344 HA 0.12 0.14 0.45 -0.75 4.63 4.60 5ctsA1 ASP 344 HB2 0.12 0.06 0.12 -0.04 2.71 2.96 5ctsA1 ASP 344 HB3 0.11 0.10 0.17 -0.04 2.70 3.03 5ctsA1 PRO 345 HA 0.03 0.12 0.57 -0.51 4.44 4.65 5ctsA1 PRO 345 HB2 0.03 0.05 0.01 -0.04 2.28 2.33 5ctsA1 PRO 345 HB3 0.02 0.09 0.15 -0.04 2.02 2.25 5ctsA1 PRO 345 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 5ctsA1 PRO 345 HG3 0.04 0.09 0.12 -0.04 2.03 2.25 5ctsA1 PRO 345 HD2 0.10 0.02 0.26 -0.04 3.68 4.02 5ctsA1 PRO 345 HD3 0.08 0.28 0.27 -0.04 3.65 4.23 5ctsA1 MET 346 H 0.09 0.17 -0.10 -0.55 8.47 8.09 5ctsA1 MET 346 HA 0.06 0.13 0.42 -0.75 4.52 4.37 5ctsA1 MET 346 HB2 0.10 0.05 0.07 -0.04 2.15 2.33 5ctsA1 MET 346 HB3 0.13 0.01 -0.08 -0.04 2.03 2.05 5ctsA1 MET 346 HG2 0.11 -0.05 -0.06 -0.04 2.63 2.60 5ctsA1 MET 346 HG3 0.08 -0.01 0.07 -0.04 2.56 2.67 5ctsA1 MET 346 HE3 0.06 0.01 -0.09 -0.04 2.10 2.05 5ctsA1 PHE 347 H 0.21 0.08 -0.36 -0.55 8.34 7.71 5ctsA1 PHE 347 HA 0.00 0.00 0.43 -0.75 4.62 4.31 5ctsA1 PHE 347 HB2 0.00 -0.06 0.05 -0.04 3.15 3.10 5ctsA1 PHE 347 HB3 0.01 0.26 0.08 -0.04 3.06 3.37 5ctsA1 PHE 347 HD2 0.02 0.05 -0.01 -0.04 7.28 7.30 5ctsA1 PHE 347 HE2 0.16 0.00 -0.08 -0.04 7.38 7.43 5ctsA1 PHE 347 HZ 0.08 0.01 -0.05 -0.04 7.32 7.32 5ctsA1 LYS 348 H -0.02 0.59 -0.14 -0.55 8.42 8.29 5ctsA1 LYS 348 HA -0.38 0.03 0.40 -0.75 4.32 3.61 5ctsA1 LYS 348 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 5ctsA1 LYS 348 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.65 5ctsA1 LYS 348 HG2 -0.11 -0.04 0.01 -0.04 1.46 1.28 5ctsA1 LYS 348 HG3 -0.03 0.18 -0.12 -0.04 1.46 1.45 5ctsA1 LYS 348 HD2 0.01 0.05 -0.14 -0.04 1.69 1.57 5ctsA1 LYS 348 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 5ctsA1 LYS 348 HE2 0.00 -0.04 -0.00 -0.04 2.99 2.91 5ctsA1 LYS 348 HE3 0.04 0.04 0.04 -0.04 2.99 3.07 5ctsA1 LEU 349 H -0.03 0.51 -0.22 -0.55 8.37 8.09 5ctsA1 LEU 349 HA -0.02 0.01 0.46 -0.75 4.35 4.05 5ctsA1 LEU 349 HB2 -0.01 0.07 0.14 -0.04 1.64 1.79 5ctsA1 LEU 349 HB3 0.02 0.13 0.23 -0.04 1.64 1.99 5ctsA1 LEU 349 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 5ctsA1 LEU 349 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 5ctsA1 LEU 349 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 5ctsA1 VAL 350 H 0.01 0.54 -0.10 -0.55 8.24 8.14 5ctsA1 VAL 350 HA 0.11 -0.02 0.41 -0.75 4.13 3.88 5ctsA1 VAL 350 HB -0.00 0.13 0.22 -0.04 2.12 2.43 5ctsA1 VAL 350 HG13 -0.26 -0.02 -0.04 -0.04 0.97 0.60 5ctsA1 VAL 350 HG23 0.06 0.02 0.08 -0.04 0.95 1.08 5ctsA1 ALA 351 H -0.22 0.59 -0.21 -0.55 8.40 8.01 5ctsA1 ALA 351 HA 0.12 -0.00 0.47 -0.75 4.34 4.18 5ctsA1 ALA 351 HB3 -0.29 0.01 0.09 -0.04 1.41 1.19 5ctsA1 GLN 352 H -0.01 0.52 -0.20 -0.55 8.47 8.23 5ctsA1 GLN 352 HA 0.03 -0.00 0.37 -0.75 4.36 4.00 5ctsA1 GLN 352 HB2 -0.02 0.23 0.18 -0.04 2.15 2.51 5ctsA1 GLN 352 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 5ctsA1 GLN 352 HG2 0.01 -0.09 0.00 -0.04 2.40 2.28 5ctsA1 GLN 352 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 5ctsA1 GLN 352 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 5ctsA1 GLN 352 HE22 -0.02 0.05 -0.01 -0.04 7.69 7.67 5ctsA1 LEU 353 H 0.11 0.60 -0.10 -0.55 8.37 8.43 5ctsA1 LEU 353 HA 0.09 -0.02 0.53 -0.75 4.35 4.19 5ctsA1 LEU 353 HB2 0.19 0.17 0.18 -0.04 1.64 2.14 5ctsA1 LEU 353 HB3 0.22 -0.02 -0.05 -0.04 1.64 1.75 5ctsA1 LEU 353 HG 0.33 -0.01 0.01 -0.04 1.64 1.93 5ctsA1 LEU 353 HD13 0.12 -0.03 0.02 -0.04 0.93 1.00 5ctsA1 LEU 353 HD23 0.20 0.05 -0.11 -0.04 0.89 0.98 5ctsA1 TYR 354 H 0.31 0.46 -0.27 -0.55 8.29 8.24 5ctsA1 TYR 354 HA 0.24 -0.01 0.41 -0.75 4.56 4.45 5ctsA1 TYR 354 HB2 0.32 0.03 0.14 -0.04 3.06 3.51 5ctsA1 TYR 354 HB3 0.19 0.23 0.14 -0.04 2.98 3.50 5ctsA1 TYR 354 HD2 0.26 0.02 0.08 -0.04 7.15 7.47 5ctsA1 TYR 354 HE2 0.32 -0.03 0.02 -0.04 6.85 7.12 5ctsA1 LYS 355 H 0.11 0.26 -0.53 -0.55 8.42 7.71 5ctsA1 LYS 355 HA -0.08 0.09 0.55 -0.75 4.32 4.13 5ctsA1 LYS 355 HB2 0.02 0.14 0.12 -0.04 1.87 2.11 5ctsA1 LYS 355 HB3 -0.01 -0.07 0.10 -0.04 1.79 1.77 5ctsA1 LYS 355 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 5ctsA1 LYS 355 HG3 0.04 0.14 0.03 -0.04 1.46 1.63 5ctsA1 LYS 355 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 5ctsA1 LYS 355 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 5ctsA1 LYS 355 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 5ctsA1 LYS 355 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 5ctsA1 ILE 356 H 0.03 0.27 -0.29 -0.55 8.25 7.71 5ctsA1 ILE 356 HA -0.02 0.16 0.95 -0.75 4.18 4.52 5ctsA1 ILE 356 HB 0.01 0.01 0.17 -0.04 1.89 2.04 5ctsA1 ILE 356 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 5ctsA1 ILE 356 HG13 0.01 -0.02 -0.36 -0.04 1.21 0.80 5ctsA1 ILE 356 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 5ctsA1 ILE 356 HD13 0.02 0.11 -0.02 -0.04 0.88 0.96 5ctsA1 VAL 357 H -0.09 0.52 0.24 -0.55 8.24 8.35 5ctsA1 VAL 357 HA -0.26 -0.05 0.34 -0.75 4.13 3.41 5ctsA1 VAL 357 HB -0.80 0.10 0.06 -0.04 2.12 1.44 5ctsA1 VAL 357 HG13 -0.93 -0.00 -0.17 -0.04 0.97 -0.17 5ctsA1 VAL 357 HG23 -0.25 0.01 0.08 -0.04 0.95 0.74 5ctsA1 PRO 358 HA -0.35 0.15 0.46 -0.51 4.44 4.19 5ctsA1 PRO 358 HB2 -0.57 0.00 -0.02 -0.04 2.28 1.65 5ctsA1 PRO 358 HB3 -0.84 0.05 -0.11 -0.04 2.02 1.08 5ctsA1 PRO 358 HG2 0.16 0.18 0.07 -0.04 2.03 2.39 5ctsA1 PRO 358 HG3 0.33 -0.03 0.10 -0.04 2.03 2.40 5ctsA1 PRO 358 HD2 -0.04 0.16 -0.36 -0.04 3.68 3.39 5ctsA1 PRO 358 HD3 -0.14 0.05 0.08 -0.04 3.65 3.59 5ctsA1 ASN 359 H -0.16 0.33 -0.32 -0.55 8.53 7.84 5ctsA1 ASN 359 HA -0.12 0.01 0.32 -0.75 4.76 4.21 5ctsA1 ASN 359 HB2 -0.05 0.23 0.22 -0.04 2.88 3.23 5ctsA1 ASN 359 HB3 -0.02 -0.07 0.08 -0.04 2.79 2.74 5ctsA1 ASN 359 HD21 -0.01 -0.09 0.07 -0.04 7.03 6.97 5ctsA1 ASN 359 HD22 -0.02 0.20 0.18 -0.04 7.74 8.06 5ctsA1 VAL 360 H -0.15 0.48 -0.07 -0.55 8.24 7.95 5ctsA1 VAL 360 HA -0.01 0.01 0.44 -0.75 4.13 3.81 5ctsA1 VAL 360 HB -0.31 0.11 0.12 -0.04 2.12 2.00 5ctsA1 VAL 360 HG13 -0.97 -0.02 -0.11 -0.04 0.97 -0.18 5ctsA1 VAL 360 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 5ctsA1 LEU 361 H -0.26 0.79 -0.08 -0.55 8.37 8.28 5ctsA1 LEU 361 HA -0.23 -0.04 0.47 -0.75 4.35 3.80 5ctsA1 LEU 361 HB2 -0.26 0.14 0.17 -0.04 1.64 1.65 5ctsA1 LEU 361 HB3 -0.18 -0.09 0.01 -0.04 1.64 1.33 5ctsA1 LEU 361 HG -0.31 0.04 -0.03 -0.04 1.64 1.31 5ctsA1 LEU 361 HD13 -0.14 0.03 -0.10 -0.04 0.93 0.67 5ctsA1 LEU 361 HD23 -0.19 -0.04 -0.00 -0.04 0.89 0.62 5ctsA1 LEU 362 H -0.17 0.61 -0.11 -0.55 8.37 8.16 5ctsA1 LEU 362 HA -0.09 0.04 0.46 -0.75 4.35 4.02 5ctsA1 LEU 362 HB2 -0.12 0.07 0.19 -0.04 1.64 1.74 5ctsA1 LEU 362 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.51 5ctsA1 LEU 362 HG -0.22 -0.01 -0.02 -0.04 1.64 1.35 5ctsA1 LEU 362 HD13 -0.20 -0.03 -0.13 -0.04 0.93 0.53 5ctsA1 LEU 362 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 5ctsA1 GLU 363 H -0.00 0.51 -0.13 -0.55 8.60 8.43 5ctsA1 GLU 363 HA 0.08 -0.01 0.36 -0.75 4.29 3.96 5ctsA1 GLU 363 HB2 0.13 -0.05 0.12 -0.04 2.09 2.25 5ctsA1 GLU 363 HB3 0.22 0.09 0.28 -0.04 1.99 2.54 5ctsA1 GLU 363 HG2 0.57 0.04 -0.18 -0.04 2.34 2.73 5ctsA1 GLU 363 HG3 0.16 -0.04 -0.00 -0.04 2.34 2.42 5ctsA1 GLN 364 H 0.08 0.59 -0.07 -0.55 8.47 8.52 5ctsA1 GLN 364 HA 0.39 0.00 0.24 -0.75 4.36 4.23 5ctsA1 GLN 364 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 5ctsA1 GLN 364 HB3 -0.06 -0.00 0.12 -0.04 2.02 2.03 5ctsA1 GLN 364 HG2 0.09 -0.01 -0.16 -0.04 2.40 2.28 5ctsA1 GLN 364 HG3 0.28 -0.00 0.05 -0.04 2.39 2.67 5ctsA1 GLN 364 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 5ctsA1 GLN 364 HE22 0.15 0.02 -0.04 -0.04 7.69 7.79 5ctsA1 GLY 365 H 0.02 0.32 -0.53 -0.55 8.43 7.69 5ctsA1 GLY 365 HA2 0.01 0.06 0.25 -0.51 4.01 3.82 5ctsA1 GLY 365 HA3 0.03 0.02 0.34 -0.51 4.01 3.89 5ctsA1 ALA 366 H -0.01 0.01 -0.19 -0.55 8.40 7.67 5ctsA1 ALA 366 HA 0.00 0.24 0.98 -0.75 4.34 4.81 5ctsA1 ALA 366 HB3 0.00 -0.01 -0.02 -0.04 1.41 1.34 5ctsA1 ALA 367 H -0.04 0.06 0.04 -0.55 8.40 7.91 5ctsA1 ALA 367 HA -0.02 -0.02 0.33 -0.75 4.34 3.88 5ctsA1 ALA 367 HB3 -0.06 0.02 -0.09 -0.04 1.41 1.24 5ctsA1 ALA 368 H 0.00 0.08 0.18 -0.55 8.40 8.12 5ctsA1 ALA 368 HA 0.01 0.18 0.66 -0.75 4.34 4.44 5ctsA1 ALA 368 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 5ctsA1 ASN 369 H 0.03 0.00 -0.09 -0.55 8.53 7.92 5ctsA1 ASN 369 HA 0.11 0.35 1.01 -0.75 4.76 5.47 5ctsA1 ASN 369 HB2 0.13 0.27 -0.01 -0.04 2.88 3.23 5ctsA1 ASN 369 HB3 0.11 -0.24 0.18 -0.04 2.79 2.81 5ctsA1 ASN 369 HD21 0.19 0.03 -0.41 -0.04 7.03 6.80 5ctsA1 ASN 369 HD22 0.19 -0.15 -0.38 -0.04 7.74 7.36 5ctsA1 PRO 370 HA -0.17 0.11 0.39 -0.51 4.44 4.27 5ctsA1 PRO 370 HB2 -0.65 -0.06 0.06 -0.04 2.28 1.59 5ctsA1 PRO 370 HB3 -0.32 0.07 -0.10 -0.04 2.02 1.62 5ctsA1 PRO 370 HG2 -1.67 -0.03 -0.09 -0.04 2.03 0.20 5ctsA1 PRO 370 HG3 -0.44 0.07 -0.05 -0.04 2.03 1.57 5ctsA1 PRO 370 HD2 -0.09 0.12 0.13 -0.04 3.68 3.80 5ctsA1 PRO 370 HD3 -0.12 0.32 -0.13 -0.04 3.65 3.69 5ctsA1 TRP 371 H -0.03 0.07 -0.49 -0.55 7.97 6.98 5ctsA1 TRP 371 HA 0.17 0.16 0.56 -0.75 4.62 4.76 5ctsA1 TRP 371 HB2 -0.01 0.04 -0.40 -0.04 3.23 2.81 5ctsA1 TRP 371 HB3 -0.01 -0.02 -0.06 -0.04 3.23 3.09 5ctsA1 TRP 371 HD1 0.03 0.04 -0.30 -0.04 7.22 6.95 5ctsA1 TRP 371 HE1 0.03 0.13 0.04 -0.04 10.20 10.35 5ctsA1 TRP 371 HE3 0.29 0.03 0.03 -0.04 7.59 7.90 5ctsA1 TRP 371 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.43 5ctsA1 TRP 371 HZ3 -0.03 0.06 -0.00 -0.04 7.13 7.12 5ctsA1 TRP 371 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 5ctsA1 PRO 372 HA -0.97 0.18 0.70 -0.51 4.44 3.84 5ctsA1 PRO 372 HB2 -1.05 -0.00 -0.02 -0.04 2.28 1.16 5ctsA1 PRO 372 HB3 -1.31 0.09 0.12 -0.04 2.02 0.88 5ctsA1 PRO 372 HG2 -1.56 -0.07 0.06 -0.04 2.03 0.42 5ctsA1 PRO 372 HG3 -1.08 0.09 0.07 -0.04 2.03 1.07 5ctsA1 PRO 372 HD2 0.21 0.01 0.21 -0.04 3.68 4.07 5ctsA1 PRO 372 HD3 0.43 0.22 0.21 -0.04 3.65 4.47 5ctsA1 ASN 373 H -0.27 0.61 0.24 -0.55 8.53 8.56 5ctsA1 ASN 373 HA -0.06 0.11 0.90 -0.75 4.76 4.96 5ctsA1 ASN 373 HB2 0.08 -0.19 0.18 -0.04 2.88 2.91 5ctsA1 ASN 373 HB3 0.10 0.26 0.01 -0.04 2.79 3.11 5ctsA1 ASN 373 HD21 0.02 -0.11 -0.28 -0.04 7.03 6.61 5ctsA1 ASN 373 HD22 0.05 0.87 -0.17 -0.04 7.74 8.45 5ctsA1 VAL 374 H -0.06 0.19 0.14 -0.55 8.24 7.97 5ctsA1 VAL 374 HA -0.04 0.06 0.20 -0.75 4.13 3.60 5ctsA1 VAL 374 HB -0.24 -0.01 0.09 -0.04 2.12 1.92 5ctsA1 VAL 374 HG13 -0.14 0.02 -0.04 -0.04 0.97 0.78 5ctsA1 VAL 374 HG23 -0.52 0.03 -0.11 -0.04 0.95 0.31 5ctsA1 ASP 375 H 0.03 0.10 -0.40 -0.55 8.40 7.58 5ctsA1 ASP 375 HA 0.06 0.06 0.38 -0.75 4.63 4.37 5ctsA1 ASP 375 HB2 0.08 0.04 -0.10 -0.04 2.71 2.69 5ctsA1 ASP 375 HB3 0.11 0.02 -0.28 -0.04 2.70 2.51 5ctsA1 ALA 376 H 0.05 0.49 -0.21 -0.55 8.40 8.18 5ctsA1 ALA 376 HA 0.08 0.11 0.53 -0.75 4.34 4.31 5ctsA1 ALA 376 HB3 -0.04 0.08 0.17 -0.04 1.41 1.58 5ctsA1 HIS 377 H 0.15 0.28 -0.34 -0.55 8.41 7.96 5ctsA1 HIS 377 HA 0.04 0.27 1.03 -0.75 4.63 5.22 5ctsA1 HIS 377 HB2 -0.38 -0.02 -0.07 -0.04 3.26 2.75 5ctsA1 HIS 377 HB3 -0.22 0.02 -0.06 -0.04 3.20 2.89 5ctsA1 HIS 377 HD2 -1.65 0.00 -0.10 -0.04 6.97 5.18 5ctsA1 HIS 377 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 5ctsA1 SER 378 H 0.08 0.22 0.02 -0.55 8.46 8.23 5ctsA1 SER 378 HA 0.05 0.12 0.48 -0.75 4.49 4.38 5ctsA1 SER 378 HB2 0.19 0.00 0.01 -0.04 3.95 4.10 5ctsA1 SER 378 HB3 0.01 0.07 0.07 -0.04 3.93 4.03 5ctsA1 GLY 379 H 0.05 0.25 -0.06 -0.55 8.43 8.13 5ctsA1 GLY 379 HA2 -0.49 0.03 0.28 -0.51 4.01 3.32 5ctsA1 GLY 379 HA3 0.05 0.12 0.27 -0.51 4.01 3.94 5ctsA1 VAL 380 H 0.08 0.19 -0.44 -0.55 8.24 7.52 5ctsA1 VAL 380 HA 0.12 0.03 0.35 -0.75 4.13 3.88 5ctsA1 VAL 380 HB 0.08 0.13 0.04 -0.04 2.12 2.33 5ctsA1 VAL 380 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.88 5ctsA1 VAL 380 HG23 0.10 0.01 -0.07 -0.04 0.95 0.96 5ctsA1 LEU 381 H 0.09 0.30 -0.27 -0.55 8.37 7.93 5ctsA1 LEU 381 HA 0.09 0.02 0.24 -0.75 4.35 3.95 5ctsA1 LEU 381 HB2 0.02 0.12 0.09 -0.04 1.64 1.83 5ctsA1 LEU 381 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 5ctsA1 LEU 381 HG 0.10 0.25 0.13 -0.04 1.64 2.08 5ctsA1 LEU 381 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.70 5ctsA1 LEU 381 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 5ctsA1 LEU 382 H -0.02 0.29 -0.25 -0.55 8.37 7.84 5ctsA1 LEU 382 HA 0.19 0.01 0.43 -0.75 4.35 4.23 5ctsA1 LEU 382 HB2 -0.41 0.07 0.13 -0.04 1.64 1.39 5ctsA1 LEU 382 HB3 -0.05 0.01 0.02 -0.04 1.64 1.59 5ctsA1 LEU 382 HG -0.16 0.09 0.01 -0.04 1.64 1.54 5ctsA1 LEU 382 HD13 -0.61 -0.03 -0.09 -0.04 0.93 0.16 5ctsA1 LEU 382 HD23 -0.26 -0.01 -0.07 -0.04 0.89 0.51 5ctsA1 GLN 383 H 0.11 0.55 -0.04 -0.55 8.47 8.54 5ctsA1 GLN 383 HA 0.15 -0.01 0.04 -0.75 4.36 3.78 5ctsA1 GLN 383 HB2 0.22 -0.01 0.05 -0.04 2.15 2.37 5ctsA1 GLN 383 HB3 0.15 0.14 0.15 -0.04 2.02 2.42 5ctsA1 GLN 383 HG2 0.10 -0.01 -0.03 -0.04 2.40 2.43 5ctsA1 GLN 383 HG3 0.13 -0.03 -0.02 -0.04 2.39 2.43 5ctsA1 GLN 383 HE21 0.16 -0.12 -0.02 -0.04 6.97 6.95 5ctsA1 GLN 383 HE22 0.14 0.25 0.13 -0.04 7.69 8.17 5ctsA1 TYR 384 H 0.18 0.42 -0.29 -0.55 8.29 8.04 5ctsA1 TYR 384 HA -0.07 -0.02 0.25 -0.75 4.56 3.97 5ctsA1 TYR 384 HB2 -0.09 -0.03 0.09 -0.04 3.06 2.99 5ctsA1 TYR 384 HB3 -0.28 0.22 0.08 -0.04 2.98 2.96 5ctsA1 TYR 384 HD2 -1.11 -0.03 -0.06 -0.04 7.15 5.91 5ctsA1 TYR 384 HE2 -0.16 -0.03 -0.01 -0.04 6.85 6.60 5ctsA1 TYR 385 H 0.17 0.32 -0.20 -0.55 8.29 8.03 5ctsA1 TYR 385 HA -0.12 0.12 0.82 -0.75 4.56 4.62 5ctsA1 TYR 385 HB2 0.20 0.09 0.14 -0.04 3.06 3.46 5ctsA1 TYR 385 HB3 -0.06 -0.11 0.20 -0.04 2.98 2.97 5ctsA1 TYR 385 HD2 0.18 0.14 0.07 -0.04 7.15 7.50 5ctsA1 TYR 385 HE2 0.29 -0.03 -0.06 -0.04 6.85 7.01 5ctsA1 GLY 386 H 0.02 0.61 -0.45 -0.55 8.43 8.06 5ctsA1 GLY 386 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 5ctsA1 GLY 386 HA3 0.07 0.16 0.78 -0.51 4.01 4.51 5ctsA1 MET 387 H 0.03 0.33 -0.37 -0.55 8.47 7.92 5ctsA1 MET 387 HA 0.19 0.13 0.56 -0.75 4.52 4.64 5ctsA1 MET 387 HB2 -0.31 0.04 -0.02 -0.04 2.15 1.82 5ctsA1 MET 387 HB3 0.10 -0.05 0.00 -0.04 2.03 2.04 5ctsA1 MET 387 HG2 0.34 -0.09 -0.25 -0.04 2.63 2.59 5ctsA1 MET 387 HG3 0.17 0.07 -0.07 -0.04 2.56 2.68 5ctsA1 MET 387 HE3 -0.49 0.02 -0.08 -0.04 2.10 1.51 5ctsA1 THR 388 H 0.06 0.44 0.01 -0.55 8.28 8.24 5ctsA1 THR 388 HA 0.17 0.14 0.46 -0.75 4.39 4.41 5ctsA1 THR 388 HB 0.04 -0.04 0.10 -0.04 4.32 4.38 5ctsA1 THR 388 HG23 0.04 0.07 -0.11 -0.04 1.22 1.18 5ctsA1 GLU 389 H -0.06 0.14 -0.31 -0.55 8.60 7.82 5ctsA1 GLU 389 HA -0.26 0.19 0.89 -0.75 4.29 4.35 5ctsA1 GLU 389 HB2 -0.80 -0.07 0.09 -0.04 2.09 1.26 5ctsA1 GLU 389 HB3 -0.75 0.11 0.08 -0.04 1.99 1.39 5ctsA1 GLU 389 HG2 -0.28 -0.07 0.04 -0.04 2.34 1.99 5ctsA1 GLU 389 HG3 -2.04 0.10 0.02 -0.04 2.34 0.38 5ctsA1 MET 390 H -0.26 0.42 0.09 -0.55 8.47 8.17 5ctsA1 MET 390 HA -1.75 0.05 0.37 -0.75 4.52 2.45 5ctsA1 MET 390 HB2 -0.14 -0.01 -0.02 -0.04 2.15 1.95 5ctsA1 MET 390 HB3 -0.17 0.05 0.09 -0.04 2.03 1.95 5ctsA1 MET 390 HG2 -0.11 0.13 0.15 -0.04 2.63 2.76 5ctsA1 MET 390 HG3 -0.09 -0.07 0.01 -0.04 2.56 2.37 5ctsA1 MET 390 HE3 0.02 0.03 -0.03 -0.04 2.10 2.09 5ctsA1 ASN 391 H -0.14 0.19 -0.20 -0.55 8.53 7.84 5ctsA1 ASN 391 HA 0.03 0.08 0.61 -0.75 4.76 4.73 5ctsA1 ASN 391 HB2 -0.03 0.08 0.02 -0.04 2.88 2.90 5ctsA1 ASN 391 HB3 -0.25 -0.03 0.16 -0.04 2.79 2.63 5ctsA1 ASN 391 HD21 0.07 0.04 0.01 -0.04 7.03 7.11 5ctsA1 ASN 391 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 5ctsA1 TYR 392 H -0.09 0.36 -0.63 -0.55 8.29 7.38 5ctsA1 TYR 392 HA 0.07 0.14 0.78 -0.75 4.56 4.80 5ctsA1 TYR 392 HB2 0.21 0.03 -0.05 -0.04 3.06 3.21 5ctsA1 TYR 392 HB3 0.12 0.21 0.01 -0.04 2.98 3.27 5ctsA1 TYR 392 HD2 0.25 0.02 -0.14 -0.04 7.15 7.24 5ctsA1 TYR 392 HE2 0.10 0.04 -0.07 -0.04 6.85 6.87 5ctsA1 TYR 393 H 0.05 0.34 -0.09 -0.55 8.29 8.04 5ctsA1 TYR 393 HA 0.04 0.08 0.33 -0.75 4.56 4.25 5ctsA1 TYR 393 HB2 0.11 0.05 -0.02 -0.04 3.06 3.16 5ctsA1 TYR 393 HB3 0.11 -0.04 -0.13 -0.04 2.98 2.88 5ctsA1 TYR 393 HD2 0.12 0.02 -0.09 -0.04 7.15 7.17 5ctsA1 TYR 393 HE2 0.09 0.07 -0.08 -0.04 6.85 6.88 5ctsA1 THR 394 H 0.17 0.20 -0.37 -0.55 8.28 7.73 5ctsA1 THR 394 HA 0.22 0.07 0.46 -0.75 4.39 4.38 5ctsA1 THR 394 HB 0.10 0.05 -0.11 -0.04 4.32 4.32 5ctsA1 THR 394 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 5ctsA1 VAL 395 H -0.12 0.40 -0.42 -0.55 8.24 7.55 5ctsA1 VAL 395 HA -0.06 0.03 0.35 -0.75 4.13 3.70 5ctsA1 VAL 395 HB -1.04 0.27 0.12 -0.04 2.12 1.43 5ctsA1 VAL 395 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 5ctsA1 VAL 395 HG23 -0.15 -0.01 -0.10 -0.04 0.95 0.65 5ctsA1 LEU 396 H -0.11 0.28 -0.23 -0.55 8.37 7.77 5ctsA1 LEU 396 HA 0.07 0.05 0.26 -0.75 4.35 3.97 5ctsA1 LEU 396 HB2 -0.19 0.17 0.06 -0.04 1.64 1.64 5ctsA1 LEU 396 HB3 -0.48 -0.03 -0.09 -0.04 1.64 1.00 5ctsA1 LEU 396 HG -0.03 0.03 -0.02 -0.04 1.64 1.57 5ctsA1 LEU 396 HD13 -0.31 -0.00 -0.06 -0.04 0.93 0.52 5ctsA1 LEU 396 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 5ctsA1 PHE 397 H 0.21 0.35 -0.24 -0.55 8.34 8.11 5ctsA1 PHE 397 HA 0.01 0.03 0.40 -0.75 4.62 4.30 5ctsA1 PHE 397 HB2 0.03 0.01 0.09 -0.04 3.15 3.24 5ctsA1 PHE 397 HB3 0.01 0.13 0.07 -0.04 3.06 3.23 5ctsA1 PHE 397 HD2 0.07 0.02 0.05 -0.04 7.28 7.38 5ctsA1 PHE 397 HE2 0.08 0.07 -0.02 -0.04 7.38 7.46 5ctsA1 PHE 397 HZ 0.06 -0.03 -0.03 -0.04 7.32 7.28 5ctsA1 GLY 398 H 0.14 0.59 -0.28 -0.55 8.43 8.33 5ctsA1 GLY 398 HA2 0.05 -0.06 0.30 -0.51 4.01 3.79 5ctsA1 GLY 398 HA3 0.08 0.08 0.28 -0.51 4.01 3.93 5ctsA1 VAL 399 H 0.14 0.51 -0.17 -0.55 8.24 8.17 5ctsA1 VAL 399 HA 0.14 0.01 0.21 -0.75 4.13 3.73 5ctsA1 VAL 399 HB 0.04 0.10 0.08 -0.04 2.12 2.30 5ctsA1 VAL 399 HG13 -0.28 -0.01 -0.17 -0.04 0.97 0.47 5ctsA1 VAL 399 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.74 5ctsA1 SER 400 H 0.25 0.40 -0.27 -0.55 8.46 8.30 5ctsA1 SER 400 HA 0.34 0.03 0.48 -0.75 4.49 4.58 5ctsA1 SER 400 HB2 0.29 -0.07 0.07 -0.04 3.95 4.20 5ctsA1 SER 400 HB3 0.33 0.18 0.08 -0.04 3.93 4.47 5ctsA1 ARG 401 H 0.34 0.54 -0.10 -0.55 8.46 8.69 5ctsA1 ARG 401 HA 0.30 0.29 0.44 -0.75 4.34 4.62 5ctsA1 ARG 401 HB2 0.32 0.10 0.07 -0.04 1.90 2.35 5ctsA1 ARG 401 HB3 0.21 0.03 0.08 -0.04 1.80 2.08 5ctsA1 ARG 401 HG2 0.08 -0.12 -0.03 -0.04 1.67 1.55 5ctsA1 ARG 401 HG3 0.20 -0.06 -0.07 -0.04 1.67 1.70 5ctsA1 ARG 401 HD2 0.24 -0.17 0.01 -0.04 3.22 3.26 5ctsA1 ARG 401 HD3 0.28 0.14 0.24 -0.04 3.22 3.83 5ctsA1 ALA 402 H 0.29 0.41 -0.38 -0.55 8.40 8.17 5ctsA1 ALA 402 HA 0.14 -0.07 0.27 -0.75 4.34 3.94 5ctsA1 ALA 402 HB3 -0.36 0.06 0.03 -0.04 1.41 1.10 5ctsA1 LEU 403 H 0.13 0.62 -0.29 -0.55 8.37 8.29 5ctsA1 LEU 403 HA 0.11 -0.03 0.32 -0.75 4.35 4.00 5ctsA1 LEU 403 HB2 0.17 0.12 0.13 -0.04 1.64 2.02 5ctsA1 LEU 403 HB3 0.28 -0.11 0.04 -0.04 1.64 1.81 5ctsA1 LEU 403 HG 0.09 0.19 0.17 -0.04 1.64 2.04 5ctsA1 LEU 403 HD13 0.19 0.00 0.03 -0.04 0.93 1.11 5ctsA1 LEU 403 HD23 -0.52 -0.04 -0.03 -0.04 0.89 0.26 5ctsA1 GLY 404 H 0.22 0.60 -0.02 -0.55 8.43 8.68 5ctsA1 GLY 404 HA2 0.18 0.06 0.49 -0.51 4.01 4.23 5ctsA1 GLY 404 HA3 0.26 0.06 0.23 -0.51 4.01 4.04 5ctsA1 VAL 405 H 0.24 0.61 0.07 -0.55 8.24 8.62 5ctsA1 VAL 405 HA 0.30 0.05 0.48 -0.75 4.13 4.21 5ctsA1 VAL 405 HB 0.27 -0.00 0.09 -0.04 2.12 2.43 5ctsA1 VAL 405 HG13 0.27 0.03 -0.02 -0.04 0.97 1.21 5ctsA1 VAL 405 HG23 0.32 0.02 -0.11 -0.04 0.95 1.13 5ctsA1 LEU 406 H 0.13 0.65 -0.16 -0.55 8.37 8.44 5ctsA1 LEU 406 HA 0.05 0.04 0.51 -0.75 4.35 4.20 5ctsA1 LEU 406 HB2 0.02 0.21 0.09 -0.04 1.64 1.92 5ctsA1 LEU 406 HB3 -0.02 -0.09 0.04 -0.04 1.64 1.52 5ctsA1 LEU 406 HG -0.07 0.01 0.04 -0.04 1.64 1.58 5ctsA1 LEU 406 HD13 -0.39 -0.01 -0.00 -0.04 0.93 0.49 5ctsA1 LEU 406 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 5ctsA1 ALA 407 H 0.15 0.33 -0.33 -0.55 8.40 8.01 5ctsA1 ALA 407 HA 0.02 0.00 0.42 -0.75 4.34 4.03 5ctsA1 ALA 407 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 5ctsA1 GLN 408 H 0.05 0.51 -0.19 -0.55 8.47 8.30 5ctsA1 GLN 408 HA 0.05 0.03 0.29 -0.75 4.36 3.98 5ctsA1 GLN 408 HB2 -0.57 -0.06 0.09 -0.04 2.15 1.56 5ctsA1 GLN 408 HB3 -0.06 0.15 0.06 -0.04 2.02 2.13 5ctsA1 GLN 408 HG2 -0.65 0.01 -0.01 -0.04 2.40 1.70 5ctsA1 GLN 408 HG3 0.05 0.05 -0.35 -0.04 2.39 2.10 5ctsA1 GLN 408 HE21 0.10 0.05 -0.04 -0.04 6.97 7.04 5ctsA1 GLN 408 HE22 0.15 0.05 -0.00 -0.04 7.69 7.85 5ctsA1 LEU 409 H 0.08 0.46 -0.23 -0.55 8.37 8.12 5ctsA1 LEU 409 HA 0.07 0.02 0.42 -0.75 4.35 4.11 5ctsA1 LEU 409 HB2 0.08 0.16 0.14 -0.04 1.64 1.98 5ctsA1 LEU 409 HB3 0.02 0.03 0.15 -0.04 1.64 1.80 5ctsA1 LEU 409 HG -0.06 -0.05 -0.13 -0.04 1.64 1.36 5ctsA1 LEU 409 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 5ctsA1 LEU 409 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 5ctsA1 ILE 410 H 0.01 0.51 -0.33 -0.55 8.25 7.89 5ctsA1 ILE 410 HA -0.01 -0.06 0.32 -0.75 4.18 3.68 5ctsA1 ILE 410 HB -0.11 0.29 0.16 -0.04 1.89 2.20 5ctsA1 ILE 410 HG12 0.10 -0.14 -0.15 -0.04 1.49 1.26 5ctsA1 ILE 410 HG13 0.03 0.20 0.04 -0.04 1.21 1.43 5ctsA1 ILE 410 HG23 -0.14 -0.02 -0.07 -0.04 0.93 0.65 5ctsA1 ILE 410 HD13 0.13 -0.02 0.01 -0.04 0.88 0.96 5ctsA1 TRP 411 H 0.04 0.34 -0.14 -0.55 7.97 7.66 5ctsA1 TRP 411 HA -0.19 0.00 0.53 -0.75 4.62 4.20 5ctsA1 TRP 411 HB2 -0.17 0.06 0.20 -0.04 3.23 3.29 5ctsA1 TRP 411 HB3 -0.21 -0.04 0.01 -0.04 3.23 2.95 5ctsA1 TRP 411 HD1 -0.15 0.08 0.02 -0.04 7.22 7.13 5ctsA1 TRP 411 HE1 -0.19 0.80 0.29 -0.04 10.20 11.06 5ctsA1 TRP 411 HE3 -0.22 -0.05 0.04 -0.04 7.59 7.32 5ctsA1 TRP 411 HZ2 -0.21 0.03 0.05 -0.04 7.44 7.28 5ctsA1 TRP 411 HZ3 -0.21 -0.01 -0.05 -0.04 7.13 6.82 5ctsA1 TRP 411 HH2 -0.20 -0.06 -0.16 -0.04 7.19 6.73 5ctsA1 SER 412 H -0.01 0.60 -0.05 -0.55 8.46 8.45 5ctsA1 SER 412 HA -0.90 0.01 0.35 -0.75 4.49 3.20 5ctsA1 SER 412 HB2 -0.02 0.12 0.12 -0.04 3.95 4.13 5ctsA1 SER 412 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 5ctsA1 ARG 413 H -0.05 0.40 -0.16 -0.55 8.46 8.09 5ctsA1 ARG 413 HA 0.08 0.13 0.55 -0.75 4.34 4.35 5ctsA1 ARG 413 HB2 -0.03 0.18 0.12 -0.04 1.90 2.14 5ctsA1 ARG 413 HB3 0.12 -0.11 0.00 -0.04 1.80 1.76 5ctsA1 ARG 413 HG2 -0.21 -0.08 -0.09 -0.04 1.67 1.25 5ctsA1 ARG 413 HG3 0.20 -0.05 -0.01 -0.04 1.67 1.76 5ctsA1 ARG 413 HD2 -0.15 0.02 -0.05 -0.04 3.22 3.00 5ctsA1 ARG 413 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 5ctsA1 ALA 414 H -0.08 0.51 -0.04 -0.55 8.40 8.25 5ctsA1 ALA 414 HA 0.02 -0.06 0.29 -0.75 4.34 3.85 5ctsA1 ALA 414 HB3 -0.53 -0.02 0.15 -0.04 1.41 0.98 5ctsA1 LEU 415 H -0.13 0.72 -0.14 -0.55 8.37 8.27 5ctsA1 LEU 415 HA 0.03 0.05 0.53 -0.75 4.35 4.20 5ctsA1 LEU 415 HB2 -0.66 0.03 0.03 -0.04 1.64 1.00 5ctsA1 LEU 415 HB3 0.07 -0.04 0.08 -0.04 1.64 1.71 5ctsA1 LEU 415 HG 0.16 0.06 0.02 -0.04 1.64 1.85 5ctsA1 LEU 415 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.74 5ctsA1 LEU 415 HD23 0.13 -0.00 -0.14 -0.04 0.89 0.84 5ctsA1 GLY 416 H 0.01 0.34 -0.64 -0.55 8.43 7.60 5ctsA1 GLY 416 HA2 0.12 0.01 0.30 -0.51 4.01 3.93 5ctsA1 GLY 416 HA3 0.11 -0.06 0.38 -0.51 4.01 3.93 5ctsA1 PHE 417 H 0.03 0.70 0.03 -0.55 8.34 8.55 5ctsA1 PHE 417 HA 0.07 0.04 0.42 -0.75 4.62 4.40 5ctsA1 PHE 417 HB2 0.04 -0.08 0.06 -0.04 3.15 3.13 5ctsA1 PHE 417 HB3 0.05 0.05 0.03 -0.04 3.06 3.15 5ctsA1 PHE 417 HD2 0.15 0.04 -0.07 -0.04 7.28 7.36 5ctsA1 PHE 417 HE2 0.14 0.01 -0.06 -0.04 7.38 7.43 5ctsA1 PHE 417 HZ 0.08 -0.08 -0.10 -0.04 7.32 7.18 5ctsA1 PRO 418 HA 0.12 0.11 0.54 -0.51 4.44 4.70 5ctsA1 PRO 418 HB2 0.07 0.05 -0.05 -0.04 2.28 2.30 5ctsA1 PRO 418 HB3 0.08 -0.00 0.11 -0.04 2.02 2.17 5ctsA1 PRO 418 HG2 0.05 0.04 -0.12 -0.04 2.03 1.95 5ctsA1 PRO 418 HG3 0.05 -0.00 0.03 -0.04 2.03 2.07 5ctsA1 PRO 418 HD2 0.11 0.01 0.20 -0.04 3.68 3.95 5ctsA1 PRO 418 HD3 0.15 0.23 0.23 -0.04 3.65 4.21 5ctsA1 LEU 419 H 0.07 0.05 0.12 -0.55 8.37 8.06 5ctsA1 LEU 419 HA 0.04 0.09 0.15 -0.75 4.35 3.88 5ctsA1 LEU 419 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 5ctsA1 LEU 419 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 5ctsA1 LEU 419 HG 0.03 0.13 -0.49 -0.04 1.64 1.28 5ctsA1 LEU 419 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.80 5ctsA1 LEU 419 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 5ctsA1 GLU 420 H 0.04 0.11 0.12 -0.55 8.60 8.32 5ctsA1 GLU 420 HA 0.06 0.10 0.60 -0.75 4.29 4.30 5ctsA1 GLU 420 HB2 0.10 0.03 0.08 -0.04 2.09 2.27 5ctsA1 GLU 420 HB3 0.09 -0.03 0.18 -0.04 1.99 2.18 5ctsA1 GLU 420 HG2 0.11 -0.00 -0.21 -0.04 2.34 2.20 5ctsA1 GLU 420 HG3 0.14 0.03 -0.01 -0.04 2.34 2.46 5ctsA1 ARG 421 H 0.04 0.18 -0.01 -0.55 8.46 8.12 5ctsA1 ARG 421 HA 0.03 0.12 0.71 -0.75 4.34 4.45 5ctsA1 ARG 421 HB2 0.03 -0.02 -0.47 -0.04 1.90 1.40 5ctsA1 ARG 421 HB3 0.02 -0.03 0.10 -0.04 1.80 1.85 5ctsA1 ARG 421 HG2 0.02 0.04 0.02 -0.04 1.67 1.70 5ctsA1 ARG 421 HG3 0.02 -0.07 -0.05 -0.04 1.67 1.53 5ctsA1 ARG 421 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.04 5ctsA1 ARG 421 HD3 0.01 0.16 -0.09 -0.04 3.22 3.27 5ctsA1 PRO 422 HA 0.01 0.10 0.56 -0.51 4.44 4.60 5ctsA1 PRO 422 HB2 0.01 0.12 0.00 -0.04 2.28 2.37 5ctsA1 PRO 422 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 5ctsA1 PRO 422 HG2 0.02 0.02 -0.08 -0.04 2.03 1.94 5ctsA1 PRO 422 HG3 0.05 0.03 -0.03 -0.04 2.03 2.04 5ctsA1 PRO 422 HD2 0.03 0.12 0.05 -0.04 3.68 3.84 5ctsA1 PRO 422 HD3 0.06 0.08 -0.14 -0.04 3.65 3.61 5ctsA1 LYS 423 H 0.00 0.10 0.15 -0.55 8.42 8.12 5ctsA1 LYS 423 HA -0.00 0.13 0.77 -0.75 4.32 4.46 5ctsA1 LYS 423 HB2 -0.00 0.03 0.05 -0.04 1.87 1.91 5ctsA1 LYS 423 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.83 5ctsA1 LYS 423 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.37 5ctsA1 LYS 423 HG3 -0.01 0.10 -0.07 -0.04 1.46 1.44 5ctsA1 LYS 423 HD2 -0.00 0.02 0.10 -0.04 1.69 1.76 5ctsA1 LYS 423 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 5ctsA1 LYS 423 HE2 -0.01 -0.04 0.05 -0.04 2.99 2.95 5ctsA1 LYS 423 HE3 -0.01 0.16 0.16 -0.04 2.99 3.26 5ctsA1 SER 424 H -0.01 0.15 0.15 -0.55 8.46 8.21 5ctsA1 SER 424 HA -0.03 0.24 0.91 -0.75 4.49 4.86 5ctsA1 SER 424 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.98 5ctsA1 SER 424 HB3 -0.02 0.05 -0.06 -0.04 3.93 3.87 5ctsA1 MET 425 H -0.06 0.34 0.18 -0.55 8.47 8.39 5ctsA1 MET 425 HA -0.02 0.14 0.83 -0.75 4.52 4.71 5ctsA1 MET 425 HB2 -0.04 0.03 -0.31 -0.04 2.15 1.78 5ctsA1 MET 425 HB3 -0.08 -0.00 -0.15 -0.04 2.03 1.76 5ctsA1 MET 425 HG2 -0.03 -0.01 -0.14 -0.04 2.63 2.42 5ctsA1 MET 425 HG3 -0.02 -0.15 0.01 -0.04 2.56 2.36 5ctsA1 MET 425 HE3 -0.00 0.01 -0.15 -0.04 2.10 1.91 5ctsA1 SER 426 H -0.02 0.10 0.15 -0.55 8.46 8.15 5ctsA1 SER 426 HA -0.03 0.28 0.89 -0.75 4.49 4.88 5ctsA1 SER 426 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 5ctsA1 SER 426 HB3 -0.01 0.14 0.07 -0.04 3.93 4.10 5ctsA1 THR 427 H 0.03 0.23 0.16 -0.55 8.28 8.14 5ctsA1 THR 427 HA 0.09 0.14 0.50 -0.75 4.39 4.37 5ctsA1 THR 427 HB 0.08 -0.01 0.15 -0.04 4.32 4.49 5ctsA1 THR 427 HG23 0.11 0.03 -0.10 -0.04 1.22 1.21 5ctsA1 ASP 428 H 0.03 0.09 -0.07 -0.55 8.40 7.91 5ctsA1 ASP 428 HA 0.03 0.13 0.42 -0.75 4.63 4.45 5ctsA1 ASP 428 HB2 0.02 -0.08 0.12 -0.04 2.71 2.72 5ctsA1 ASP 428 HB3 0.01 0.08 -0.07 -0.04 2.70 2.69 5ctsA1 GLY 429 H 0.01 -0.03 -0.30 -0.55 8.43 7.56 5ctsA1 GLY 429 HA2 0.01 0.10 0.38 -0.51 4.01 3.98 5ctsA1 GLY 429 HA3 0.00 -0.01 0.24 -0.51 4.01 3.73 5ctsA1 LEU 430 H 0.01 0.49 -0.14 -0.55 8.37 8.19 5ctsA1 LEU 430 HA 0.01 0.05 0.57 -0.75 4.35 4.23 5ctsA1 LEU 430 HB2 0.02 0.10 0.13 -0.04 1.64 1.84 5ctsA1 LEU 430 HB3 0.07 0.04 -0.13 -0.04 1.64 1.59 5ctsA1 LEU 430 HG -0.04 -0.02 -0.06 -0.04 1.64 1.48 5ctsA1 LEU 430 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 5ctsA1 LEU 430 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 5ctsA1 ILE 431 H 0.04 0.65 -0.11 -0.55 8.25 8.29 5ctsA1 ILE 431 HA 0.04 -0.02 0.35 -0.75 4.18 3.79 5ctsA1 ILE 431 HB 0.03 0.01 0.17 -0.04 1.89 2.05 5ctsA1 ILE 431 HG12 0.04 -0.03 0.02 -0.04 1.49 1.48 5ctsA1 ILE 431 HG13 0.06 0.09 0.05 -0.04 1.21 1.37 5ctsA1 ILE 431 HG23 0.02 -0.03 0.06 -0.04 0.93 0.95 5ctsA1 ILE 431 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.81 5ctsA1 ALA 432 H 0.02 0.49 -0.16 -0.55 8.40 8.20 5ctsA1 ALA 432 HA 0.01 0.01 0.14 -0.75 4.34 3.74 5ctsA1 ALA 432 HB3 0.01 -0.04 0.08 -0.04 1.41 1.42 5ctsA1 LEU 433 H 0.01 0.28 -0.46 -0.55 8.37 7.66 5ctsA1 LEU 433 HA 0.01 0.01 0.20 -0.75 4.35 3.81 5ctsA1 LEU 433 HB2 0.01 0.07 0.18 -0.04 1.64 1.85 5ctsA1 LEU 433 HB3 0.01 0.06 0.14 -0.04 1.64 1.80 5ctsA1 LEU 433 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 5ctsA1 LEU 433 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 5ctsA1 LEU 433 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83