============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 32 0.840 -6.923 9.558 11.272 -99.200 -91.000 HIS 37 0.900 -0.314 6.549 10.286 -99.200 -91.000 TYR 38 0.840 7.216 6.685 13.473 -99.200 -91.000 TYR 39 0.840 3.804 10.354 6.438 -99.200 -91.000 PHE 41 1.000 8.639 15.136 4.934 -99.200 -91.000 PHE 58 1.000 15.464 15.998 13.249 -99.200 -91.000 PHE 67 1.000 10.814 14.617 27.398 -99.200 -91.000 TYR 90 0.840 11.115 21.049 48.331 -99.200 -91.000 TRP 91 1.040 19.773 26.207 47.119 -99.200 -91.000 TRP6 91 1.020 19.849 27.532 45.163 -99.200 -91.000 TRP 99 1.040 14.960 34.406 46.253 -99.200 -91.000 TRP6 99 1.020 14.058 33.204 44.438 -99.200 -91.000 TYR 110 0.840 7.112 29.417 32.226 -99.200 -91.000 PHE 132 1.000 20.137 34.666 37.940 -99.200 -91.000 TYR 133 0.840 18.230 31.427 40.361 -99.200 -91.000 TRP 136 1.040 14.899 38.250 40.202 -99.200 -91.000 TRP6 136 1.020 13.143 37.354 41.503 -99.200 -91.000 TRP 140 1.040 5.204 43.382 36.919 -99.200 -91.000 TRP6 140 1.020 6.730 42.620 35.291 -99.200 -91.000 TYR 148 0.840 9.217 30.059 27.643 -99.200 -91.000 PHE 156 1.000 8.918 22.511 39.294 -99.200 -91.000 TYR 168 0.840 16.441 17.428 34.959 -99.200 -91.000 HIS 184 0.900 17.522 4.175 20.345 -99.200 -91.000 TRP 186 1.040 20.193 9.460 23.070 -99.200 -91.000 TRP6 186 1.020 20.895 7.718 24.488 -99.200 -91.000 HIS 196 0.900 21.379 6.335 15.398 -99.200 -91.000 TYR 197 0.840 23.325 16.074 18.308 -99.200 -91.000 TRP 199 1.040 26.864 18.505 12.106 -99.200 -91.000 TRP6 199 1.020 27.987 19.700 13.799 -99.200 -91.000 TYR 201 0.840 22.931 22.088 8.716 -99.200 -91.000 TYR 219 0.840 19.374 25.358 26.884 -99.200 -91.000 TRP 231 1.040 7.088 13.662 25.549 -99.200 -91.000 TRP6 231 1.020 7.046 13.013 27.823 -99.200 -91.000 TYR 257 0.840 -0.834 23.380 38.249 -99.200 -91.000 TRP 258 1.040 -0.382 30.369 37.628 -99.200 -91.000 TRP6 258 1.020 -0.865 31.772 39.461 -99.200 -91.000 TYR 264 0.840 -7.770 27.951 30.449 -99.200 -91.000 TRP 269 1.040 2.808 18.719 28.596 -99.200 -91.000 TRP6 269 1.020 3.296 18.315 26.318 -99.200 -91.000 TRP 274 1.040 -10.732 20.560 19.342 -99.200 -91.000 TRP6 274 1.020 -9.631 21.767 17.633 -99.200 -91.000 TRP 310 1.040 -3.055 23.615 20.007 -99.200 -91.000 TRP6 310 1.020 -3.362 22.936 17.771 -99.200 -91.000 HIS 312 0.900 0.766 25.087 21.371 -99.200 -91.000 PHE 320 1.000 19.098 20.289 15.765 -99.200 -91.000 TYR 323 0.840 3.558 23.423 17.186 -99.200 -91.000 PHE 326 1.000 -1.005 16.142 23.345 -99.200 -91.000 TYR 342 0.840 10.208 26.115 10.673 -99.200 -91.000 TYR 352 0.840 -6.155 24.953 13.212 -99.200 -91.000 HIS 353 0.900 -2.032 24.936 6.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6rA1 VAL 3 HA 0.15 0.09 0.18 -0.75 4.13 3.79 1s6rA1 VAL 3 HB 0.06 -0.28 -0.06 -0.04 2.12 1.80 1s6rA1 VAL 3 HG13 0.13 0.04 0.03 -0.04 0.97 1.12 1s6rA1 VAL 3 HG23 0.05 0.01 0.06 -0.04 0.95 1.02 1s6rA1 SER 4 H 0.03 0.20 0.13 -0.55 8.46 8.27 1s6rA1 SER 4 HA -0.01 -0.08 0.39 -0.75 4.49 4.03 1s6rA1 SER 4 HB2 -0.06 -0.10 0.19 -0.04 3.95 3.94 1s6rA1 SER 4 HB3 -0.01 0.05 -0.06 -0.04 3.93 3.87 1s6rA1 GLU 5 H 0.01 0.13 -0.24 -0.55 8.60 7.96 1s6rA1 GLU 5 HA -0.09 0.19 0.41 -0.75 4.29 4.05 1s6rA1 GLU 5 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 1s6rA1 GLU 5 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 1s6rA1 GLU 5 HG2 0.07 0.08 0.00 -0.04 2.34 2.44 1s6rA1 GLU 5 HG3 0.05 0.05 -0.09 -0.04 2.34 2.30 1s6rA1 LYS 6 H 0.00 0.04 -0.15 -0.55 8.42 7.76 1s6rA1 LYS 6 HA 0.02 0.16 0.48 -0.75 4.32 4.23 1s6rA1 LYS 6 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1s6rA1 LYS 6 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 1s6rA1 LYS 6 HG2 0.02 0.03 0.05 -0.04 1.46 1.52 1s6rA1 LYS 6 HG3 0.01 0.01 0.01 -0.04 1.46 1.46 1s6rA1 LYS 6 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1s6rA1 LYS 6 HD3 0.00 -0.00 -0.16 -0.04 1.68 1.48 1s6rA1 LYS 6 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1s6rA1 LYS 6 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 1s6rA1 GLN 7 H -0.03 0.03 -0.20 -0.55 8.47 7.72 1s6rA1 GLN 7 HA -0.03 0.12 0.57 -0.75 4.36 4.26 1s6rA1 GLN 7 HB2 -0.05 0.09 0.10 -0.04 2.15 2.25 1s6rA1 GLN 7 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 1s6rA1 GLN 7 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 1s6rA1 GLN 7 HG3 -0.01 -0.07 -0.05 -0.04 2.39 2.22 1s6rA1 GLN 7 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1s6rA1 GLN 7 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1s6rA1 LEU 8 H -0.08 0.63 -0.13 -0.55 8.37 8.24 1s6rA1 LEU 8 HA -0.13 0.07 0.47 -0.75 4.35 4.01 1s6rA1 LEU 8 HB2 -0.27 0.08 0.12 -0.04 1.64 1.52 1s6rA1 LEU 8 HB3 -0.15 0.02 0.23 -0.04 1.64 1.69 1s6rA1 LEU 8 HG -0.09 -0.12 -0.09 -0.04 1.64 1.29 1s6rA1 LEU 8 HD13 -0.28 0.02 0.00 -0.04 0.93 0.63 1s6rA1 LEU 8 HD23 -0.17 0.00 -0.11 -0.04 0.89 0.58 1s6rA1 ALA 9 H -0.03 0.48 -0.28 -0.55 8.40 8.03 1s6rA1 ALA 9 HA -0.32 0.06 0.58 -0.75 4.34 3.91 1s6rA1 ALA 9 HB3 0.13 0.02 0.13 -0.04 1.41 1.65 1s6rA1 GLU 10 H -0.07 0.19 -0.92 -0.55 8.60 7.26 1s6rA1 GLU 10 HA -0.04 0.07 0.73 -0.75 4.29 4.29 1s6rA1 GLU 10 HB2 -0.03 0.16 0.16 -0.04 2.09 2.35 1s6rA1 GLU 10 HB3 -0.03 0.10 0.03 -0.04 1.99 2.04 1s6rA1 GLU 10 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1s6rA1 GLU 10 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1s6rA1 VAL 11 H -0.07 0.34 -0.04 -0.55 8.24 7.93 1s6rA1 VAL 11 HA -0.02 0.05 0.40 -0.75 4.13 3.80 1s6rA1 VAL 11 HB -0.03 0.02 0.01 -0.04 2.12 2.07 1s6rA1 VAL 11 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.89 1s6rA1 VAL 11 HG23 -0.07 0.06 0.18 -0.04 0.95 1.08 1s6rA1 VAL 12 H -0.13 0.37 -0.16 -0.55 8.24 7.77 1s6rA1 VAL 12 HA -0.02 0.04 0.30 -0.75 4.13 3.69 1s6rA1 VAL 12 HB -0.33 -0.01 0.01 -0.04 2.12 1.74 1s6rA1 VAL 12 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 1s6rA1 VAL 12 HG23 -0.71 -0.00 0.08 -0.04 0.95 0.27 1s6rA1 ALA 13 H -0.08 0.29 -0.29 -0.55 8.40 7.78 1s6rA1 ALA 13 HA 0.11 -0.03 0.32 -0.75 4.34 3.99 1s6rA1 ALA 13 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1s6rA1 ASN 14 H -0.01 0.57 -0.16 -0.55 8.53 8.39 1s6rA1 ASN 14 HA 0.01 -0.04 0.28 -0.75 4.76 4.25 1s6rA1 ASN 14 HB2 0.00 0.15 0.09 -0.04 2.88 3.08 1s6rA1 ASN 14 HB3 0.01 -0.07 0.09 -0.04 2.79 2.79 1s6rA1 ASN 14 HD21 -0.01 -0.14 0.05 -0.04 7.03 6.89 1s6rA1 ASN 14 HD22 -0.01 1.25 0.21 -0.04 7.74 9.15 1s6rA1 THR 15 H -0.01 0.38 -0.62 -0.55 8.28 7.49 1s6rA1 THR 15 HA 0.06 0.17 1.05 -0.75 4.39 4.92 1s6rA1 THR 15 HB 0.03 0.12 0.09 -0.04 4.32 4.51 1s6rA1 THR 15 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 1s6rA1 VAL 16 H -0.08 0.57 0.20 -0.55 8.24 8.39 1s6rA1 VAL 16 HA -0.12 0.12 0.59 -0.75 4.13 3.97 1s6rA1 VAL 16 HB -0.30 -0.04 0.01 -0.04 2.12 1.75 1s6rA1 VAL 16 HG13 -0.13 0.11 -0.01 -0.04 0.97 0.89 1s6rA1 VAL 16 HG23 -1.02 -0.02 -0.26 -0.04 0.95 -0.38 1s6rA1 THR 17 H -0.10 0.61 0.09 -0.55 8.28 8.34 1s6rA1 THR 17 HA -0.11 -0.00 0.43 -0.75 4.39 3.95 1s6rA1 THR 17 HB -0.02 0.28 0.13 -0.04 4.32 4.67 1s6rA1 THR 17 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.95 1s6rA1 PRO 18 HA -0.02 0.04 0.44 -0.51 4.44 4.39 1s6rA1 PRO 18 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 1s6rA1 PRO 18 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 1s6rA1 PRO 18 HG2 -0.00 0.18 -0.09 -0.04 2.03 2.08 1s6rA1 PRO 18 HG3 0.02 0.16 -0.00 -0.04 2.03 2.16 1s6rA1 PRO 18 HD2 -0.04 -0.03 -0.72 -0.04 3.68 2.86 1s6rA1 PRO 18 HD3 -0.01 0.12 -0.10 -0.04 3.65 3.61 1s6rA1 LEU 19 H -0.07 0.24 -0.72 -0.55 8.37 7.27 1s6rA1 LEU 19 HA -0.06 0.06 0.48 -0.75 4.35 4.08 1s6rA1 LEU 19 HB2 -0.06 0.21 0.14 -0.04 1.64 1.89 1s6rA1 LEU 19 HB3 -0.12 0.05 0.12 -0.04 1.64 1.65 1s6rA1 LEU 19 HG -0.04 -0.04 -0.04 -0.04 1.64 1.48 1s6rA1 LEU 19 HD13 0.03 0.01 -0.06 -0.04 0.93 0.86 1s6rA1 LEU 19 HD23 -0.27 -0.02 -0.28 -0.04 0.89 0.28 1s6rA1 MET 20 H -0.14 0.73 0.08 -0.55 8.47 8.59 1s6rA1 MET 20 HA -0.16 -0.01 0.32 -0.75 4.52 3.91 1s6rA1 MET 20 HB2 -0.08 0.04 0.08 -0.04 2.15 2.16 1s6rA1 MET 20 HB3 -0.08 0.14 -0.00 -0.04 2.03 2.06 1s6rA1 MET 20 HG2 -0.19 -0.05 -0.01 -0.04 2.63 2.34 1s6rA1 MET 20 HG3 -0.20 0.09 -0.10 -0.04 2.56 2.31 1s6rA1 MET 20 HE3 -0.00 -0.01 -0.27 -0.04 2.10 1.77 1s6rA1 LYS 21 H -0.06 0.36 -0.32 -0.55 8.42 7.85 1s6rA1 LYS 21 HA -0.04 0.09 0.59 -0.75 4.32 4.20 1s6rA1 LYS 21 HB2 -0.02 0.01 -0.05 -0.04 1.87 1.77 1s6rA1 LYS 21 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 1s6rA1 LYS 21 HG2 -0.04 0.16 0.16 -0.04 1.46 1.69 1s6rA1 LYS 21 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.36 1s6rA1 LYS 21 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 1s6rA1 LYS 21 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1s6rA1 LYS 21 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1s6rA1 LYS 21 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1s6rA1 ALA 22 H -0.05 0.35 -0.27 -0.55 8.40 7.88 1s6rA1 ALA 22 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 1s6rA1 ALA 22 HB3 -0.02 0.00 0.17 -0.04 1.41 1.52 1s6rA1 GLN 23 H -0.09 0.28 -0.59 -0.55 8.47 7.52 1s6rA1 GLN 23 HA -0.03 0.16 0.85 -0.75 4.36 4.59 1s6rA1 GLN 23 HB2 -0.26 0.02 -0.13 -0.04 2.15 1.74 1s6rA1 GLN 23 HB3 -0.07 -0.06 0.04 -0.04 2.02 1.89 1s6rA1 GLN 23 HG2 -0.05 -0.09 -0.46 -0.04 2.40 1.76 1s6rA1 GLN 23 HG3 -0.14 -0.04 -0.14 -0.04 2.39 2.03 1s6rA1 GLN 23 HE21 0.06 -0.07 -0.05 -0.04 6.97 6.87 1s6rA1 GLN 23 HE22 0.02 0.01 -0.11 -0.04 7.69 7.57 1s6rA1 SER 24 H -0.06 0.20 -0.20 -0.55 8.46 7.85 1s6rA1 SER 24 HA -0.05 -0.01 0.35 -0.75 4.49 4.03 1s6rA1 SER 24 HB2 -0.02 0.21 0.02 -0.04 3.95 4.12 1s6rA1 SER 24 HB3 -0.03 -0.07 0.21 -0.04 3.93 4.00 1s6rA1 VAL 25 H -0.09 0.90 0.18 -0.55 8.24 8.68 1s6rA1 VAL 25 HA -0.05 0.22 0.69 -0.75 4.13 4.23 1s6rA1 VAL 25 HB -0.11 -0.13 -0.01 -0.04 2.12 1.82 1s6rA1 VAL 25 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.69 1s6rA1 VAL 25 HG23 -0.31 0.04 -0.19 -0.04 0.95 0.45 1s6rA1 PRO 26 HA -0.06 0.05 0.43 -0.51 4.44 4.35 1s6rA1 PRO 26 HB2 -0.04 0.14 0.19 -0.04 2.28 2.53 1s6rA1 PRO 26 HB3 -0.26 -0.06 0.13 -0.04 2.02 1.79 1s6rA1 PRO 26 HG2 0.03 0.24 0.25 -0.04 2.03 2.51 1s6rA1 PRO 26 HG3 -0.14 0.08 0.16 -0.04 2.03 2.09 1s6rA1 PRO 26 HD2 0.06 -0.02 0.16 -0.04 3.68 3.83 1s6rA1 PRO 26 HD3 -0.00 0.29 0.33 -0.04 3.65 4.23 1s6rA1 GLY 27 H 0.10 0.23 0.14 -0.55 8.43 8.36 1s6rA1 GLY 27 HA2 0.16 0.07 0.75 -0.51 4.01 4.48 1s6rA1 GLY 27 HA3 0.18 0.10 0.13 -0.51 4.01 3.92 1s6rA1 MET 28 H 0.28 0.39 0.07 -0.55 8.47 8.67 1s6rA1 MET 28 HA 0.24 0.36 1.08 -0.75 4.52 5.44 1s6rA1 MET 28 HB2 0.03 -0.06 -0.20 -0.04 2.15 1.88 1s6rA1 MET 28 HB3 0.06 -0.06 -0.11 -0.04 2.03 1.88 1s6rA1 MET 28 HG2 0.09 0.12 0.07 -0.04 2.63 2.87 1s6rA1 MET 28 HG3 0.08 -0.01 -0.06 -0.04 2.56 2.53 1s6rA1 MET 28 HE3 -0.06 -0.00 -0.14 -0.04 2.10 1.86 1s6rA1 ALA 29 H 0.03 0.61 0.34 -0.55 8.40 8.83 1s6rA1 ALA 29 HA 0.27 0.20 0.97 -0.75 4.34 5.02 1s6rA1 ALA 29 HB3 0.04 -0.02 -0.00 -0.04 1.41 1.39 1s6rA1 VAL 30 H 0.30 0.80 0.42 -0.55 8.24 9.21 1s6rA1 VAL 30 HA 0.18 0.45 1.24 -0.75 4.13 5.26 1s6rA1 VAL 30 HB 0.47 -0.03 0.12 -0.04 2.12 2.64 1s6rA1 VAL 30 HG13 0.22 0.00 -0.07 -0.04 0.97 1.08 1s6rA1 VAL 30 HG23 0.35 -0.01 -0.18 -0.04 0.95 1.07 1s6rA1 ALA 31 H 0.16 0.59 0.42 -0.55 8.40 9.02 1s6rA1 ALA 31 HA 0.13 0.25 0.89 -0.75 4.34 4.86 1s6rA1 ALA 31 HB3 0.17 -0.01 -0.07 -0.04 1.41 1.46 1s6rA1 VAL 32 H 0.07 0.53 0.26 -0.55 8.24 8.56 1s6rA1 VAL 32 HA 0.07 0.28 1.27 -0.75 4.13 4.99 1s6rA1 VAL 32 HB 0.18 0.00 0.17 -0.04 2.12 2.42 1s6rA1 VAL 32 HG13 0.09 0.01 -0.12 -0.04 0.97 0.91 1s6rA1 VAL 32 HG23 0.15 -0.01 -0.11 -0.04 0.95 0.94 1s6rA1 ILE 33 H 0.03 0.83 0.30 -0.55 8.25 8.85 1s6rA1 ILE 33 HA 0.02 0.17 0.73 -0.75 4.18 4.34 1s6rA1 ILE 33 HB -0.06 -0.02 -0.14 -0.04 1.89 1.63 1s6rA1 ILE 33 HG12 -0.12 0.05 -0.14 -0.04 1.49 1.23 1s6rA1 ILE 33 HG13 -0.07 0.01 -0.14 -0.04 1.21 0.97 1s6rA1 ILE 33 HG23 -0.08 0.08 0.09 -0.04 0.93 0.98 1s6rA1 ILE 33 HD13 -0.08 -0.01 -0.39 -0.04 0.88 0.36 1s6rA1 TYR 34 H 0.26 0.41 0.01 -0.55 8.29 8.41 1s6rA1 TYR 34 HA -0.01 0.21 1.02 -0.75 4.56 5.02 1s6rA1 TYR 34 HB2 -0.01 -0.04 0.01 -0.04 3.06 2.98 1s6rA1 TYR 34 HB3 -0.01 0.01 0.16 -0.04 2.98 3.10 1s6rA1 TYR 34 HD2 -0.03 -0.02 0.01 -0.04 7.15 7.07 1s6rA1 TYR 34 HE2 -0.01 0.16 0.05 -0.04 6.85 7.01 1s6rA1 GLN 35 H -0.31 0.32 0.16 -0.55 8.47 8.09 1s6rA1 GLN 35 HA -0.27 0.05 0.31 -0.75 4.36 3.70 1s6rA1 GLN 35 HB2 -0.11 0.17 0.37 -0.04 2.15 2.54 1s6rA1 GLN 35 HB3 -0.17 -0.03 0.20 -0.04 2.02 1.98 1s6rA1 GLN 35 HG2 -1.22 -0.03 -0.50 -0.04 2.40 0.60 1s6rA1 GLN 35 HG3 -0.25 -0.02 -0.03 -0.04 2.39 2.05 1s6rA1 GLN 35 HE21 -0.45 0.01 -0.01 -0.04 6.97 6.49 1s6rA1 GLN 35 HE22 -2.63 0.02 -0.04 -0.04 7.69 5.00 1s6rA1 GLY 36 H -0.11 0.27 -0.08 -0.55 8.43 7.97 1s6rA1 GLY 36 HA2 -0.09 0.04 0.19 -0.51 4.01 3.64 1s6rA1 GLY 36 HA3 -0.09 0.04 0.37 -0.51 4.01 3.82 1s6rA1 LYS 37 H -0.04 0.11 -0.63 -0.55 8.42 7.30 1s6rA1 LYS 37 HA -0.13 0.17 0.74 -0.75 4.32 4.35 1s6rA1 LYS 37 HB2 -0.04 0.09 -0.15 -0.04 1.87 1.72 1s6rA1 LYS 37 HB3 -0.23 -0.05 -0.08 -0.04 1.79 1.39 1s6rA1 LYS 37 HG2 -0.08 -0.10 -0.02 -0.04 1.46 1.21 1s6rA1 LYS 37 HG3 -0.11 -0.01 0.10 -0.04 1.46 1.40 1s6rA1 LYS 37 HD2 -0.07 0.07 -0.66 -0.04 1.69 0.99 1s6rA1 LYS 37 HD3 -0.05 -0.10 -0.06 -0.04 1.68 1.43 1s6rA1 LYS 37 HE2 -0.06 -0.04 0.06 -0.04 2.99 2.91 1s6rA1 LYS 37 HE3 -0.05 -0.14 0.03 -0.04 2.99 2.78 1s6rA1 PRO 38 HA -0.20 0.23 0.40 -0.51 4.44 4.36 1s6rA1 PRO 38 HB2 -0.69 -0.05 -0.08 -0.04 2.28 1.41 1s6rA1 PRO 38 HB3 -0.17 0.03 -0.05 -0.04 2.02 1.79 1s6rA1 PRO 38 HG2 -0.30 -0.01 0.14 -0.04 2.03 1.81 1s6rA1 PRO 38 HG3 -0.08 0.04 0.02 -0.04 2.03 1.97 1s6rA1 PRO 38 HD2 -0.19 0.11 0.17 -0.04 3.68 3.73 1s6rA1 PRO 38 HD3 -0.13 0.19 0.05 -0.04 3.65 3.72 1s6rA1 HIS 39 H -0.09 0.81 0.44 -0.55 8.41 9.03 1s6rA1 HIS 39 HA -0.40 0.14 1.01 -0.75 4.63 4.62 1s6rA1 HIS 39 HB2 -0.03 -0.06 0.26 -0.04 3.26 3.39 1s6rA1 HIS 39 HB3 -0.30 -0.01 0.05 -0.04 3.20 2.90 1s6rA1 HIS 39 HD2 -0.06 -0.05 0.01 -0.04 6.97 6.82 1s6rA1 HIS 39 HE1 0.06 0.20 0.09 -0.04 7.75 8.05 1s6rA1 TYR 40 H -0.45 0.17 0.15 -0.55 8.29 7.61 1s6rA1 TYR 40 HA -0.08 0.31 0.90 -0.75 4.56 4.93 1s6rA1 TYR 40 HB2 -0.13 -0.02 0.07 -0.04 3.06 2.94 1s6rA1 TYR 40 HB3 -0.06 -0.03 0.04 -0.04 2.98 2.89 1s6rA1 TYR 40 HD2 -0.06 0.03 -0.05 -0.04 7.15 7.03 1s6rA1 TYR 40 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 1s6rA1 TYR 41 H 0.16 0.61 0.36 -0.55 8.29 8.87 1s6rA1 TYR 41 HA -0.11 0.10 0.73 -0.75 4.56 4.53 1s6rA1 TYR 41 HB2 0.08 -0.06 0.09 -0.04 3.06 3.13 1s6rA1 TYR 41 HB3 -0.35 0.03 0.03 -0.04 2.98 2.64 1s6rA1 TYR 41 HD2 0.04 -0.01 -0.02 -0.04 7.15 7.12 1s6rA1 TYR 41 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 1s6rA1 THR 42 H -0.22 0.22 0.18 -0.55 8.28 7.91 1s6rA1 THR 42 HA 0.02 0.19 0.98 -0.75 4.39 4.82 1s6rA1 THR 42 HB -0.05 -0.03 0.08 -0.04 4.32 4.29 1s6rA1 THR 42 HG23 0.05 0.10 -0.25 -0.04 1.22 1.09 1s6rA1 PHE 43 H 0.30 0.73 0.41 -0.55 8.34 9.23 1s6rA1 PHE 43 HA 0.07 0.14 0.86 -0.75 4.62 4.95 1s6rA1 PHE 43 HB2 0.07 -0.07 -0.06 -0.04 3.15 3.04 1s6rA1 PHE 43 HB3 0.05 -0.02 0.11 -0.04 3.06 3.16 1s6rA1 PHE 43 HD2 0.07 0.12 -0.18 -0.04 7.28 7.25 1s6rA1 PHE 43 HE2 0.06 -0.01 -0.18 -0.04 7.38 7.22 1s6rA1 PHE 43 HZ 0.03 -0.03 -0.19 -0.04 7.32 7.09 1s6rA1 GLY 44 H 0.18 0.10 0.20 -0.55 8.43 8.36 1s6rA1 GLY 44 HA2 0.09 0.03 0.46 -0.51 4.01 4.08 1s6rA1 GLY 44 HA3 0.12 0.24 0.64 -0.51 4.01 4.50 1s6rA1 LYS 45 H 0.06 0.57 0.09 -0.55 8.42 8.59 1s6rA1 LYS 45 HA 0.08 -0.00 1.15 -0.75 4.32 4.80 1s6rA1 LYS 45 HB2 0.01 -0.11 -0.16 -0.04 1.87 1.57 1s6rA1 LYS 45 HB3 0.05 0.33 -0.17 -0.04 1.79 1.96 1s6rA1 LYS 45 HG2 0.04 -0.08 -0.42 -0.04 1.46 0.96 1s6rA1 LYS 45 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 1s6rA1 LYS 45 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1s6rA1 LYS 45 HD3 0.03 0.06 -0.34 -0.04 1.68 1.38 1s6rA1 LYS 45 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1s6rA1 LYS 45 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 1s6rA1 ALA 46 H 0.09 0.16 -0.33 -0.55 8.40 7.78 1s6rA1 ALA 46 HA 0.06 0.05 0.51 -0.75 4.34 4.21 1s6rA1 ALA 46 HB3 0.05 -0.01 -0.11 -0.04 1.41 1.30 1s6rA1 ASP 47 H 0.11 0.54 -0.01 -0.55 8.40 8.49 1s6rA1 ASP 47 HA 0.30 0.17 0.67 -0.75 4.63 5.02 1s6rA1 ASP 47 HB2 0.27 0.16 -0.10 -0.04 2.71 2.99 1s6rA1 ASP 47 HB3 0.16 -0.04 0.10 -0.04 2.70 2.88 1s6rA1 ILE 48 H 0.04 0.29 0.06 -0.55 8.25 8.09 1s6rA1 ILE 48 HA 0.01 0.13 0.53 -0.75 4.18 4.10 1s6rA1 ILE 48 HB -0.05 0.04 0.09 -0.04 1.89 1.93 1s6rA1 ILE 48 HG12 -0.05 0.01 -0.56 -0.04 1.49 0.84 1s6rA1 ILE 48 HG13 -0.09 0.04 -0.05 -0.04 1.21 1.07 1s6rA1 ILE 48 HG23 -0.20 0.03 0.03 -0.04 0.93 0.75 1s6rA1 ILE 48 HD13 -0.14 -0.04 -0.01 -0.04 0.88 0.66 1s6rA1 ALA 49 H 0.05 0.09 -0.05 -0.55 8.40 7.94 1s6rA1 ALA 49 HA -0.02 0.11 0.41 -0.75 4.34 4.10 1s6rA1 ALA 49 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1s6rA1 ALA 50 H 0.06 0.04 -0.64 -0.55 8.40 7.31 1s6rA1 ALA 50 HA 0.03 0.20 0.75 -0.75 4.34 4.57 1s6rA1 ALA 50 HB3 0.07 0.00 -0.03 -0.04 1.41 1.42 1s6rA1 ASN 51 H 0.03 0.11 -0.30 -0.55 8.53 7.83 1s6rA1 ASN 51 HA 0.03 -0.01 0.34 -0.75 4.76 4.36 1s6rA1 ASN 51 HB2 0.02 -0.02 -0.21 -0.04 2.88 2.62 1s6rA1 ASN 51 HB3 0.02 0.07 0.19 -0.04 2.79 3.04 1s6rA1 ASN 51 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1s6rA1 ASN 51 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 1s6rA1 LYS 52 H 0.07 0.76 0.06 -0.55 8.42 8.75 1s6rA1 LYS 52 HA 0.05 0.22 0.84 -0.75 4.32 4.67 1s6rA1 LYS 52 HB2 0.09 -0.07 0.10 -0.04 1.87 1.95 1s6rA1 LYS 52 HB3 0.08 -0.03 -0.01 -0.04 1.79 1.79 1s6rA1 LYS 52 HG2 0.07 0.03 -0.00 -0.04 1.46 1.52 1s6rA1 LYS 52 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 1s6rA1 LYS 52 HD2 0.06 0.05 -0.07 -0.04 1.69 1.70 1s6rA1 LYS 52 HD3 0.09 -0.11 -0.07 -0.04 1.68 1.54 1s6rA1 LYS 52 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.97 1s6rA1 LYS 52 HE3 0.08 0.11 -0.01 -0.04 2.99 3.12 1s6rA1 PRO 53 HA 0.07 0.11 0.85 -0.51 4.44 4.95 1s6rA1 PRO 53 HB2 0.05 0.12 0.12 -0.04 2.28 2.53 1s6rA1 PRO 53 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1s6rA1 PRO 53 HG2 0.04 0.04 -0.04 -0.04 2.03 2.03 1s6rA1 PRO 53 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 1s6rA1 PRO 53 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 1s6rA1 PRO 53 HD3 0.04 0.30 0.25 -0.04 3.65 4.20 1s6rA1 VAL 54 H 0.11 0.46 0.11 -0.55 8.24 8.37 1s6rA1 VAL 54 HA 0.13 0.08 0.56 -0.75 4.13 4.14 1s6rA1 VAL 54 HB 0.19 0.02 -0.00 -0.04 2.12 2.29 1s6rA1 VAL 54 HG13 0.39 -0.00 -0.22 -0.04 0.97 1.10 1s6rA1 VAL 54 HG23 0.24 -0.02 -0.37 -0.04 0.95 0.75 1s6rA1 THR 55 H 0.15 0.25 0.17 -0.55 8.28 8.31 1s6rA1 THR 55 HA 0.02 0.18 0.60 -0.75 4.39 4.44 1s6rA1 THR 55 HB 0.00 0.08 -0.26 -0.04 4.32 4.10 1s6rA1 THR 55 HG23 -0.09 -0.03 -0.10 -0.04 1.22 0.95 1s6rA1 PRO 56 HA -0.09 0.01 0.40 -0.51 4.44 4.25 1s6rA1 PRO 56 HB2 -0.22 0.07 -0.01 -0.04 2.28 2.08 1s6rA1 PRO 56 HB3 -0.44 0.01 0.09 -0.04 2.02 1.64 1s6rA1 PRO 56 HG2 -0.13 0.10 0.07 -0.04 2.03 2.03 1s6rA1 PRO 56 HG3 -0.13 0.06 0.05 -0.04 2.03 1.97 1s6rA1 PRO 56 HD2 -0.06 0.15 0.20 -0.04 3.68 3.92 1s6rA1 PRO 56 HD3 -0.03 0.18 0.17 -0.04 3.65 3.93 1s6rA1 GLN 57 H -0.13 0.09 -0.41 -0.55 8.47 7.47 1s6rA1 GLN 57 HA -0.17 0.09 0.64 -0.75 4.36 4.16 1s6rA1 GLN 57 HB2 -0.29 -0.03 0.02 -0.04 2.15 1.80 1s6rA1 GLN 57 HB3 -0.73 0.06 -0.06 -0.04 2.02 1.25 1s6rA1 GLN 57 HG2 -0.25 -0.04 -0.06 -0.04 2.40 2.02 1s6rA1 GLN 57 HG3 -0.25 0.03 -0.02 -0.04 2.39 2.11 1s6rA1 GLN 57 HE21 -2.58 0.01 -0.03 -0.04 6.97 4.33 1s6rA1 GLN 57 HE22 -0.50 0.01 -0.03 -0.04 7.69 7.13 1s6rA1 THR 58 H -0.01 0.31 -0.23 -0.55 8.28 7.80 1s6rA1 THR 58 HA 0.03 0.14 0.45 -0.75 4.39 4.25 1s6rA1 THR 58 HB 0.22 0.10 0.23 -0.04 4.32 4.83 1s6rA1 THR 58 HG23 -0.16 0.01 -0.23 -0.04 1.22 0.80 1s6rA1 LEU 59 H 0.09 0.99 0.35 -0.55 8.37 9.25 1s6rA1 LEU 59 HA 0.17 0.16 0.54 -0.75 4.35 4.47 1s6rA1 LEU 59 HB2 -0.03 -0.03 -0.05 -0.04 1.64 1.49 1s6rA1 LEU 59 HB3 -0.11 -0.03 -0.19 -0.04 1.64 1.27 1s6rA1 LEU 59 HG 0.21 0.10 -0.12 -0.04 1.64 1.79 1s6rA1 LEU 59 HD13 0.11 -0.03 -0.21 -0.04 0.93 0.76 1s6rA1 LEU 59 HD23 0.25 0.00 -0.30 -0.04 0.89 0.80 1s6rA1 PHE 60 H 0.36 0.53 0.27 -0.55 8.34 8.95 1s6rA1 PHE 60 HA 0.24 0.11 0.72 -0.75 4.62 4.94 1s6rA1 PHE 60 HB2 0.12 0.03 -0.01 -0.04 3.15 3.25 1s6rA1 PHE 60 HB3 0.26 0.06 -0.04 -0.04 3.06 3.30 1s6rA1 PHE 60 HD2 0.31 0.11 -0.23 -0.04 7.28 7.43 1s6rA1 PHE 60 HE2 0.17 0.01 -0.17 -0.04 7.38 7.36 1s6rA1 PHE 60 HZ 0.18 -0.05 -0.28 -0.04 7.32 7.13 1s6rA1 GLU 61 H -1.89 0.12 0.09 -0.55 8.60 6.38 1s6rA1 GLU 61 HA -0.30 0.19 0.79 -0.75 4.29 4.21 1s6rA1 GLU 61 HB2 -1.84 -0.02 0.11 -0.04 2.09 0.30 1s6rA1 GLU 61 HB3 -0.21 -0.07 -0.06 -0.04 1.99 1.61 1s6rA1 GLU 61 HG2 -0.10 0.13 0.08 -0.04 2.34 2.41 1s6rA1 GLU 61 HG3 -0.27 0.09 0.01 -0.04 2.34 2.13 1s6rA1 LEU 62 H -0.06 0.49 0.22 -0.55 8.37 8.47 1s6rA1 LEU 62 HA 0.08 0.13 0.39 -0.75 4.35 4.19 1s6rA1 LEU 62 HB2 -0.05 0.19 -0.07 -0.04 1.64 1.67 1s6rA1 LEU 62 HB3 0.01 -0.05 -0.22 -0.04 1.64 1.34 1s6rA1 LEU 62 HG 0.10 -0.08 -0.28 -0.04 1.64 1.34 1s6rA1 LEU 62 HD13 0.10 0.01 -0.18 -0.04 0.93 0.82 1s6rA1 LEU 62 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.52 1s6rA1 GLY 63 H 0.06 0.18 -0.10 -0.55 8.43 8.01 1s6rA1 GLY 63 HA2 0.13 0.13 0.21 -0.51 4.01 3.97 1s6rA1 GLY 63 HA3 0.11 -0.02 0.26 -0.51 4.01 3.84 1s6rA1 SER 64 H 0.12 -0.01 0.35 -0.55 8.46 8.37 1s6rA1 SER 64 HA 0.16 0.56 0.81 -0.75 4.49 5.27 1s6rA1 SER 64 HB2 0.20 0.09 0.20 -0.04 3.95 4.40 1s6rA1 SER 64 HB3 0.25 0.04 0.28 -0.04 3.93 4.46 1s6rA1 ILE 65 H 0.10 0.31 -0.59 -0.55 8.25 7.52 1s6rA1 ILE 65 HA 0.02 0.21 0.53 -0.75 4.18 4.19 1s6rA1 ILE 65 HB 0.11 0.03 -0.13 -0.04 1.89 1.85 1s6rA1 ILE 65 HG12 0.07 0.12 -0.54 -0.04 1.49 1.10 1s6rA1 ILE 65 HG13 0.10 0.06 -0.14 -0.04 1.21 1.19 1s6rA1 ILE 65 HG23 0.12 -0.01 -0.12 -0.04 0.93 0.88 1s6rA1 ILE 65 HD13 0.12 -0.01 -0.29 -0.04 0.88 0.66 1s6rA1 SER 66 H 0.09 0.41 -0.50 -0.55 8.46 7.91 1s6rA1 SER 66 HA 0.17 0.01 0.34 -0.75 4.49 4.25 1s6rA1 SER 66 HB2 0.04 0.10 -0.45 -0.04 3.95 3.60 1s6rA1 SER 66 HB3 -0.05 -0.18 -0.05 -0.04 3.93 3.60 1s6rA1 LYS 67 H 0.09 0.36 -0.65 -0.55 8.42 7.66 1s6rA1 LYS 67 HA 0.10 0.07 0.42 -0.75 4.32 4.15 1s6rA1 LYS 67 HB2 0.08 0.33 0.18 -0.04 1.87 2.42 1s6rA1 LYS 67 HB3 0.12 -0.05 0.15 -0.04 1.79 1.97 1s6rA1 LYS 67 HG2 0.11 -0.02 0.21 -0.04 1.46 1.71 1s6rA1 LYS 67 HG3 0.14 0.02 0.29 -0.04 1.46 1.88 1s6rA1 LYS 67 HD2 0.32 0.03 0.14 -0.04 1.69 2.14 1s6rA1 LYS 67 HD3 0.25 -0.00 0.13 -0.04 1.68 2.02 1s6rA1 LYS 67 HE2 -0.27 -0.03 -0.01 -0.04 2.99 2.64 1s6rA1 LYS 67 HE3 0.05 -0.05 0.12 -0.04 2.99 3.07 1s6rA1 THR 68 H -0.04 0.45 -0.58 -0.55 8.28 7.55 1s6rA1 THR 68 HA -0.39 0.11 0.53 -0.75 4.39 3.88 1s6rA1 THR 68 HB -0.94 0.02 -0.04 -0.04 4.32 3.32 1s6rA1 THR 68 HG23 -0.72 0.04 -0.07 -0.04 1.22 0.44 1s6rA1 PHE 69 H 0.27 0.33 -0.22 -0.55 8.34 8.16 1s6rA1 PHE 69 HA 0.04 0.10 0.39 -0.75 4.62 4.40 1s6rA1 PHE 69 HB2 -0.12 0.15 0.09 -0.04 3.15 3.23 1s6rA1 PHE 69 HB3 -0.19 -0.06 -0.05 -0.04 3.06 2.72 1s6rA1 PHE 69 HD2 -0.43 0.02 -0.02 -0.04 7.28 6.80 1s6rA1 PHE 69 HE2 -0.77 0.02 -0.17 -0.04 7.38 6.42 1s6rA1 PHE 69 HZ -1.07 -0.01 -0.18 -0.04 7.32 6.03 1s6rA1 THR 70 H 0.20 0.41 -0.20 -0.55 8.28 8.14 1s6rA1 THR 70 HA 0.23 -0.04 0.41 -0.75 4.39 4.23 1s6rA1 THR 70 HB 0.17 0.19 0.15 -0.04 4.32 4.78 1s6rA1 THR 70 HG23 0.23 -0.01 0.04 -0.04 1.22 1.45 1s6rA1 GLY 71 H 0.13 0.48 -0.22 -0.55 8.43 8.28 1s6rA1 GLY 71 HA2 0.23 -0.02 0.29 -0.51 4.01 4.00 1s6rA1 GLY 71 HA3 0.14 0.22 0.06 -0.51 4.01 3.93 1s6rA1 VAL 72 H 0.21 0.31 -0.49 -0.55 8.24 7.72 1s6rA1 VAL 72 HA 0.20 0.20 0.75 -0.75 4.13 4.52 1s6rA1 VAL 72 HB 0.34 0.01 -0.01 -0.04 2.12 2.42 1s6rA1 VAL 72 HG13 0.19 -0.02 -0.19 -0.04 0.97 0.91 1s6rA1 VAL 72 HG23 0.40 0.12 -0.05 -0.04 0.95 1.37 1s6rA1 LEU 73 H 0.14 0.79 0.01 -0.55 8.37 8.77 1s6rA1 LEU 73 HA 0.02 -0.01 0.38 -0.75 4.35 4.00 1s6rA1 LEU 73 HB2 -0.02 0.05 0.06 -0.04 1.64 1.69 1s6rA1 LEU 73 HB3 0.03 0.07 0.17 -0.04 1.64 1.87 1s6rA1 LEU 73 HG -0.12 0.04 -0.22 -0.04 1.64 1.30 1s6rA1 LEU 73 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 1s6rA1 LEU 73 HD23 -0.54 -0.05 -0.09 -0.04 0.89 0.18 1s6rA1 GLY 74 H 0.12 0.96 -0.03 -0.55 8.43 8.93 1s6rA1 GLY 74 HA2 -0.07 0.03 0.32 -0.51 4.01 3.78 1s6rA1 GLY 74 HA3 0.14 0.06 0.18 -0.51 4.01 3.89 1s6rA1 GLY 75 H 0.16 0.42 -0.40 -0.55 8.43 8.05 1s6rA1 GLY 75 HA2 0.13 -0.03 0.50 -0.51 4.01 4.10 1s6rA1 GLY 75 HA3 0.13 0.25 0.43 -0.51 4.01 4.31 1s6rA1 ASP 76 H 0.08 0.99 -0.01 -0.55 8.40 8.92 1s6rA1 ASP 76 HA 0.04 0.07 0.36 -0.75 4.63 4.35 1s6rA1 ASP 76 HB2 0.05 -0.05 -0.01 -0.04 2.71 2.65 1s6rA1 ASP 76 HB3 0.04 0.21 0.10 -0.04 2.70 3.02 1s6rA1 ALA 77 H 0.02 0.37 -0.55 -0.55 8.40 7.69 1s6rA1 ALA 77 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 1s6rA1 ALA 77 HB3 -0.06 0.06 0.08 -0.04 1.41 1.45 1s6rA1 ILE 78 H 0.04 0.49 -0.04 -0.55 8.25 8.19 1s6rA1 ILE 78 HA 0.04 0.13 0.55 -0.75 4.18 4.14 1s6rA1 ILE 78 HB 0.08 0.15 0.22 -0.04 1.89 2.30 1s6rA1 ILE 78 HG12 0.09 -0.12 -0.18 -0.04 1.49 1.24 1s6rA1 ILE 78 HG13 0.08 0.09 -0.04 -0.04 1.21 1.30 1s6rA1 ILE 78 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 1s6rA1 ILE 78 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 1s6rA1 ALA 79 H 0.04 0.60 -0.21 -0.55 8.40 8.28 1s6rA1 ALA 79 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 1s6rA1 ALA 79 HB3 0.03 0.12 0.15 -0.04 1.41 1.67 1s6rA1 ARG 80 H 0.01 0.32 -0.24 -0.55 8.46 8.01 1s6rA1 ARG 80 HA 0.01 0.03 0.54 -0.75 4.34 4.16 1s6rA1 ARG 80 HB2 -0.00 0.02 0.08 -0.04 1.90 1.96 1s6rA1 ARG 80 HB3 0.00 -0.04 0.12 -0.04 1.80 1.84 1s6rA1 ARG 80 HG2 -0.00 -0.09 0.04 -0.04 1.67 1.58 1s6rA1 ARG 80 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 1s6rA1 ARG 80 HD2 -0.01 0.04 0.03 -0.04 3.22 3.23 1s6rA1 ARG 80 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1s6rA1 GLY 81 H 0.02 0.59 -0.52 -0.55 8.43 7.97 1s6rA1 GLY 81 HA2 0.03 0.09 0.31 -0.51 4.01 3.94 1s6rA1 GLY 81 HA3 0.03 -0.01 0.48 -0.51 4.01 4.00 1s6rA1 GLU 82 H 0.01 0.32 -0.12 -0.55 8.60 8.26 1s6rA1 GLU 82 HA 0.02 0.10 0.54 -0.75 4.29 4.20 1s6rA1 GLU 82 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 1s6rA1 GLU 82 HB3 -0.04 -0.04 -0.12 -0.04 1.99 1.74 1s6rA1 GLU 82 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 1s6rA1 GLU 82 HG3 -0.00 0.04 -0.11 -0.04 2.34 2.23 1s6rA1 ILE 83 H -0.00 0.20 -0.05 -0.55 8.25 7.85 1s6rA1 ILE 83 HA 0.11 0.15 0.74 -0.75 4.18 4.42 1s6rA1 ILE 83 HB -0.12 0.00 -0.09 -0.04 1.89 1.64 1s6rA1 ILE 83 HG12 -0.48 -0.04 -0.08 -0.04 1.49 0.84 1s6rA1 ILE 83 HG13 -0.79 0.02 -0.02 -0.04 1.21 0.38 1s6rA1 ILE 83 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 1s6rA1 ILE 83 HD13 -0.47 0.06 -0.15 -0.04 0.88 0.28 1s6rA1 SER 84 H 0.21 0.19 0.15 -0.55 8.46 8.47 1s6rA1 SER 84 HA 0.09 0.33 0.87 -0.75 4.49 5.02 1s6rA1 SER 84 HB2 0.08 0.18 0.03 -0.04 3.95 4.20 1s6rA1 SER 84 HB3 0.11 0.00 0.04 -0.04 3.93 4.05 1s6rA1 LEU 85 H 0.09 0.27 0.10 -0.55 8.37 8.29 1s6rA1 LEU 85 HA 0.10 0.07 0.24 -0.75 4.35 4.00 1s6rA1 LEU 85 HB2 0.09 0.04 0.12 -0.04 1.64 1.84 1s6rA1 LEU 85 HB3 0.04 0.03 -0.00 -0.04 1.64 1.67 1s6rA1 LEU 85 HG -0.19 0.03 0.01 -0.04 1.64 1.46 1s6rA1 LEU 85 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1s6rA1 LEU 85 HD23 0.15 0.03 -0.02 -0.04 0.89 1.01 1s6rA1 ASP 86 H 0.10 0.00 -0.62 -0.55 8.40 7.33 1s6rA1 ASP 86 HA 0.09 0.10 0.89 -0.75 4.63 4.96 1s6rA1 ASP 86 HB2 0.06 0.04 -0.01 -0.04 2.71 2.76 1s6rA1 ASP 86 HB3 0.06 0.05 -0.00 -0.04 2.70 2.77 1s6rA1 ASP 87 H 0.15 0.25 -0.01 -0.55 8.40 8.24 1s6rA1 ASP 87 HA 0.06 0.12 0.53 -0.75 4.63 4.59 1s6rA1 ASP 87 HB2 0.27 -0.03 0.09 -0.04 2.71 3.00 1s6rA1 ASP 87 HB3 -0.07 0.11 0.05 -0.04 2.70 2.75 1s6rA1 PRO 88 HA 0.11 0.21 0.61 -0.51 4.44 4.87 1s6rA1 PRO 88 HB2 0.05 -0.08 0.01 -0.04 2.28 2.22 1s6rA1 PRO 88 HB3 0.07 0.17 0.14 -0.04 2.02 2.36 1s6rA1 PRO 88 HG2 -0.03 -0.07 0.06 -0.04 2.03 1.96 1s6rA1 PRO 88 HG3 0.01 0.07 0.07 -0.04 2.03 2.15 1s6rA1 PRO 88 HD2 -0.02 0.04 0.24 -0.04 3.68 3.90 1s6rA1 PRO 88 HD3 0.03 0.20 0.21 -0.04 3.65 4.06 1s6rA1 VAL 89 H 0.17 0.53 0.18 -0.55 8.24 8.58 1s6rA1 VAL 89 HA 0.21 0.03 0.26 -0.75 4.13 3.88 1s6rA1 VAL 89 HB 0.13 0.05 0.01 -0.04 2.12 2.26 1s6rA1 VAL 89 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1s6rA1 VAL 89 HG23 0.28 0.07 -0.23 -0.04 0.95 1.02 1s6rA1 THR 90 H 0.06 0.19 -0.30 -0.55 8.28 7.69 1s6rA1 THR 90 HA -0.06 0.15 0.13 -0.75 4.39 3.85 1s6rA1 THR 90 HB 0.04 0.03 -0.03 -0.04 4.32 4.32 1s6rA1 THR 90 HG23 -0.02 -0.01 -0.30 -0.04 1.22 0.85 1s6rA1 ARG 91 H -0.09 0.55 -0.70 -0.55 8.46 7.66 1s6rA1 ARG 91 HA -0.13 0.04 0.39 -0.75 4.34 3.88 1s6rA1 ARG 91 HB2 -0.22 -0.06 0.05 -0.04 1.90 1.63 1s6rA1 ARG 91 HB3 -0.43 0.30 0.05 -0.04 1.80 1.69 1s6rA1 ARG 91 HG2 -1.43 0.03 -0.38 -0.04 1.67 -0.16 1s6rA1 ARG 91 HG3 -0.37 -0.03 -0.02 -0.04 1.67 1.21 1s6rA1 ARG 91 HD2 -0.22 -0.03 0.01 -0.04 3.22 2.93 1s6rA1 ARG 91 HD3 -0.49 -0.04 -0.02 -0.04 3.22 2.63 1s6rA1 TYR 92 H -0.02 0.53 -0.05 -0.55 8.29 8.20 1s6rA1 TYR 92 HA 0.04 0.17 0.76 -0.75 4.56 4.77 1s6rA1 TYR 92 HB2 0.03 0.01 0.03 -0.04 3.06 3.09 1s6rA1 TYR 92 HB3 -0.01 -0.01 0.16 -0.04 2.98 3.08 1s6rA1 TYR 92 HD2 0.02 0.02 -0.05 -0.04 7.15 7.09 1s6rA1 TYR 92 HE2 0.03 0.05 -0.04 -0.04 6.85 6.84 1s6rA1 TRP 93 H 0.14 0.22 -0.59 -0.55 7.97 7.20 1s6rA1 TRP 93 HA -0.04 0.05 0.37 -0.75 4.62 4.25 1s6rA1 TRP 93 HB2 -0.06 0.17 -0.22 -0.04 3.23 3.08 1s6rA1 TRP 93 HB3 -0.14 -0.01 0.02 -0.04 3.23 3.05 1s6rA1 TRP 93 HD1 -0.05 0.09 0.01 -0.04 7.22 7.22 1s6rA1 TRP 93 HE1 -0.04 -0.01 -0.02 -0.04 10.20 10.08 1s6rA1 TRP 93 HE3 -0.33 0.06 -0.05 -0.04 7.59 7.23 1s6rA1 TRP 93 HZ2 -0.02 -0.03 -0.02 -0.04 7.44 7.33 1s6rA1 TRP 93 HZ3 -0.53 0.02 -0.05 -0.04 7.13 6.54 1s6rA1 TRP 93 HH2 0.03 -0.02 -0.14 -0.04 7.19 7.02 1s6rA1 PRO 94 HA -0.09 0.20 0.32 -0.51 4.44 4.36 1s6rA1 PRO 94 HB2 -0.03 -0.03 0.03 -0.04 2.28 2.21 1s6rA1 PRO 94 HB3 -0.02 0.12 0.10 -0.04 2.02 2.18 1s6rA1 PRO 94 HG2 0.03 -0.04 -0.07 -0.04 2.03 1.92 1s6rA1 PRO 94 HG3 0.03 0.05 0.00 -0.04 2.03 2.08 1s6rA1 PRO 94 HD2 0.21 0.03 0.03 -0.04 3.68 3.92 1s6rA1 PRO 94 HD3 0.10 0.23 -0.08 -0.04 3.65 3.85 1s6rA1 GLN 95 H -0.38 0.00 -0.70 -0.55 8.47 6.84 1s6rA1 GLN 95 HA -0.18 0.09 0.38 -0.75 4.36 3.89 1s6rA1 GLN 95 HB2 -0.79 -0.02 0.01 -0.04 2.15 1.31 1s6rA1 GLN 95 HB3 -0.35 -0.03 -0.07 -0.04 2.02 1.54 1s6rA1 GLN 95 HG2 0.13 -0.03 -0.03 -0.04 2.40 2.42 1s6rA1 GLN 95 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.31 1s6rA1 GLN 95 HE21 0.15 0.06 -0.07 -0.04 6.97 7.07 1s6rA1 GLN 95 HE22 0.33 -0.01 -0.04 -0.04 7.69 7.93 1s6rA1 LEU 96 H -1.06 0.16 -0.10 -0.55 8.37 6.82 1s6rA1 LEU 96 HA -0.54 -0.05 0.44 -0.75 4.35 3.44 1s6rA1 LEU 96 HB2 -0.80 0.16 0.11 -0.04 1.64 1.07 1s6rA1 LEU 96 HB3 -0.77 0.02 0.03 -0.04 1.64 0.88 1s6rA1 LEU 96 HG -1.82 0.05 -0.07 -0.04 1.64 -0.25 1s6rA1 LEU 96 HD13 -1.18 -0.02 -0.01 -0.04 0.93 -0.33 1s6rA1 LEU 96 HD23 -1.19 0.00 -0.05 -0.04 0.89 -0.38 1s6rA1 THR 97 H -0.14 0.10 0.35 -0.55 8.28 8.05 1s6rA1 THR 97 HA -0.05 0.23 0.74 -0.75 4.39 4.55 1s6rA1 THR 97 HB -0.02 -0.08 0.13 -0.04 4.32 4.30 1s6rA1 THR 97 HG23 -0.08 0.11 -0.04 -0.04 1.22 1.17 1s6rA1 GLY 98 H 0.08 0.01 -0.02 -0.55 8.43 7.96 1s6rA1 GLY 98 HA2 0.09 0.02 0.49 -0.51 4.01 4.10 1s6rA1 GLY 98 HA3 0.27 0.14 0.36 -0.51 4.01 4.27 1s6rA1 LYS 99 H 0.04 0.16 0.26 -0.55 8.42 8.33 1s6rA1 LYS 99 HA 0.05 0.09 0.43 -0.75 4.32 4.13 1s6rA1 GLN 100 H -0.02 0.07 -0.35 -0.55 8.47 7.63 1s6rA1 GLN 100 HA -0.14 0.06 0.44 -0.75 4.36 3.97 1s6rA1 GLN 100 HB2 -0.53 0.06 -0.03 -0.04 2.15 1.61 1s6rA1 GLN 100 HB3 -0.29 0.01 0.08 -0.04 2.02 1.77 1s6rA1 GLN 100 HG2 -0.08 -0.08 0.01 -0.04 2.40 2.21 1s6rA1 GLN 100 HG3 0.02 -0.13 -0.13 -0.04 2.39 2.10 1s6rA1 GLN 100 HE21 0.25 0.10 -0.30 -0.04 6.97 6.97 1s6rA1 GLN 100 HE22 0.23 -0.15 0.02 -0.04 7.69 7.74 1s6rA1 TRP 101 H 0.24 0.71 -0.35 -0.55 7.97 8.02 1s6rA1 TRP 101 HA 0.15 0.10 0.49 -0.75 4.62 4.60 1s6rA1 TRP 101 HB2 0.01 0.26 -0.02 -0.04 3.23 3.43 1s6rA1 TRP 101 HB3 0.03 -0.07 -0.06 -0.04 3.23 3.09 1s6rA1 TRP 101 HD1 0.04 -0.10 -0.03 -0.04 7.22 7.08 1s6rA1 TRP 101 HE1 0.22 0.50 -0.10 -0.04 10.20 10.78 1s6rA1 TRP 101 HE3 0.10 -0.02 0.03 -0.04 7.59 7.66 1s6rA1 TRP 101 HZ2 0.20 -0.01 -0.01 -0.04 7.44 7.58 1s6rA1 TRP 101 HZ3 0.02 -0.06 -0.04 -0.04 7.13 7.01 1s6rA1 TRP 101 HH2 -0.18 -0.04 -0.05 -0.04 7.19 6.88 1s6rA1 GLN 102 H 0.16 0.23 -0.21 -0.55 8.47 8.11 1s6rA1 GLN 102 HA 0.11 0.00 0.33 -0.75 4.36 4.05 1s6rA1 GLN 102 HB2 0.06 0.40 0.16 -0.04 2.15 2.73 1s6rA1 GLN 102 HB3 0.05 -0.18 0.12 -0.04 2.02 1.98 1s6rA1 GLN 102 HG2 0.04 -0.03 0.02 -0.04 2.40 2.38 1s6rA1 GLN 102 HG3 0.05 -0.03 -0.01 -0.04 2.39 2.36 1s6rA1 GLN 102 HE21 0.02 -0.03 0.04 -0.04 6.97 6.97 1s6rA1 GLN 102 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 1s6rA1 GLY 103 H 0.07 0.17 -0.10 -0.55 8.43 8.02 1s6rA1 GLY 103 HA2 0.09 0.07 0.40 -0.51 4.01 4.06 1s6rA1 GLY 103 HA3 0.07 -0.01 0.32 -0.51 4.01 3.89 1s6rA1 ILE 104 H 0.19 0.69 -0.36 -0.55 8.25 8.22 1s6rA1 ILE 104 HA 0.16 0.06 0.94 -0.75 4.18 4.58 1s6rA1 ILE 104 HB 0.45 0.21 0.22 -0.04 1.89 2.72 1s6rA1 ILE 104 HG12 0.10 0.02 0.02 -0.04 1.49 1.58 1s6rA1 ILE 104 HG13 0.02 0.15 0.05 -0.04 1.21 1.40 1s6rA1 ILE 104 HG23 0.37 -0.07 -0.10 -0.04 0.93 1.09 1s6rA1 ILE 104 HD13 -0.15 -0.03 -0.01 -0.04 0.88 0.64 1s6rA1 ARG 105 H 0.17 0.06 0.17 -0.55 8.46 8.30 1s6rA1 ARG 105 HA 0.16 0.26 0.84 -0.75 4.34 4.85 1s6rA1 ARG 105 HB2 0.14 -0.23 0.06 -0.04 1.90 1.83 1s6rA1 ARG 105 HB3 0.13 0.06 0.05 -0.04 1.80 2.00 1s6rA1 ARG 105 HG2 0.11 0.09 -0.02 -0.04 1.67 1.81 1s6rA1 ARG 105 HG3 0.13 0.06 -0.23 -0.04 1.67 1.59 1s6rA1 ARG 105 HD2 0.16 0.14 0.03 -0.04 3.22 3.50 1s6rA1 ARG 105 HD3 0.18 -0.21 0.05 -0.04 3.22 3.20 1s6rA1 MET 106 H 0.18 0.44 0.02 -0.55 8.47 8.57 1s6rA1 MET 106 HA 0.25 0.05 0.52 -0.75 4.52 4.59 1s6rA1 MET 106 HB2 0.22 0.06 0.01 -0.04 2.15 2.40 1s6rA1 MET 106 HB3 0.38 -0.01 -0.04 -0.04 2.03 2.31 1s6rA1 MET 106 HG2 0.29 0.09 -0.16 -0.04 2.63 2.81 1s6rA1 MET 106 HG3 0.38 0.04 -0.04 -0.04 2.56 2.90 1s6rA1 MET 106 HE3 -0.18 0.01 -0.09 -0.04 2.10 1.79 1s6rA1 LEU 107 H 0.09 0.38 -0.01 -0.55 8.37 8.29 1s6rA1 LEU 107 HA -0.17 0.08 0.39 -0.75 4.35 3.90 1s6rA1 LEU 107 HB2 -0.07 0.08 0.16 -0.04 1.64 1.78 1s6rA1 LEU 107 HB3 0.07 -0.03 0.13 -0.04 1.64 1.77 1s6rA1 LEU 107 HG 0.08 -0.05 -0.21 -0.04 1.64 1.42 1s6rA1 LEU 107 HD13 -0.36 0.01 -0.04 -0.04 0.93 0.51 1s6rA1 LEU 107 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.90 1s6rA1 ASP 108 H 0.13 0.07 -0.43 -0.55 8.40 7.63 1s6rA1 ASP 108 HA 0.13 0.08 0.25 -0.75 4.63 4.33 1s6rA1 ASP 108 HB2 0.14 0.23 0.13 -0.04 2.71 3.17 1s6rA1 ASP 108 HB3 0.10 -0.10 -0.08 -0.04 2.70 2.57 1s6rA1 LEU 109 H 0.10 0.39 -0.14 -0.55 8.37 8.17 1s6rA1 LEU 109 HA 0.03 -0.09 0.37 -0.75 4.35 3.91 1s6rA1 LEU 109 HB2 0.19 0.11 0.11 -0.04 1.64 2.01 1s6rA1 LEU 109 HB3 0.16 0.12 0.06 -0.04 1.64 1.94 1s6rA1 LEU 109 HG 0.22 0.02 0.06 -0.04 1.64 1.89 1s6rA1 LEU 109 HD13 0.19 -0.01 -0.07 -0.04 0.93 1.00 1s6rA1 LEU 109 HD23 0.20 -0.01 0.05 -0.04 0.89 1.09 1s6rA1 ALA 110 H -0.29 0.55 -0.32 -0.55 8.40 7.79 1s6rA1 ALA 110 HA -0.84 -0.04 0.45 -0.75 4.34 3.16 1s6rA1 ALA 110 HB3 -1.06 0.00 0.06 -0.04 1.41 0.38 1s6rA1 THR 111 H -0.21 0.37 -0.44 -0.55 8.28 7.45 1s6rA1 THR 111 HA -0.61 0.26 1.01 -0.75 4.39 4.31 1s6rA1 THR 111 HB 0.14 -0.05 0.10 -0.04 4.32 4.48 1s6rA1 THR 111 HG23 -0.02 0.02 -0.24 -0.04 1.22 0.93 1s6rA1 TYR 112 H -0.32 0.25 -0.06 -0.55 8.29 7.60 1s6rA1 TYR 112 HA -0.03 -0.07 0.37 -0.75 4.56 4.08 1s6rA1 TYR 112 HB2 -0.02 0.07 -0.10 -0.04 3.06 2.96 1s6rA1 TYR 112 HB3 -0.01 0.33 -0.07 -0.04 2.98 3.20 1s6rA1 TYR 112 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 1s6rA1 TYR 112 HE2 0.02 0.05 0.06 -0.04 6.85 6.95 1s6rA1 THR 113 H -0.05 0.39 -0.25 -0.55 8.28 7.82 1s6rA1 THR 113 HA -0.22 0.37 0.67 -0.75 4.39 4.46 1s6rA1 THR 113 HB -0.04 -0.02 -0.01 -0.04 4.32 4.21 1s6rA1 THR 113 HG23 -0.23 -0.04 -0.05 -0.04 1.22 0.86 1s6rA1 ALA 114 H 0.03 0.10 -0.12 -0.55 8.40 7.85 1s6rA1 ALA 114 HA 0.09 0.03 0.30 -0.75 4.34 4.00 1s6rA1 ALA 114 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 1s6rA1 GLY 115 H 0.15 -0.06 -0.27 -0.55 8.43 7.70 1s6rA1 GLY 115 HA2 0.31 0.07 0.04 -0.51 4.01 3.91 1s6rA1 GLY 115 HA3 0.34 0.38 0.98 -0.51 4.01 5.20 1s6rA1 GLY 116 H 0.26 0.02 0.04 -0.55 8.43 8.20 1s6rA1 GLY 116 HA2 0.38 0.09 0.20 -0.51 4.01 4.17 1s6rA1 GLY 116 HA3 0.45 0.10 0.65 -0.51 4.01 4.71 1s6rA1 LEU 117 H 0.03 -0.10 -0.13 -0.55 8.37 7.62 1s6rA1 LEU 117 HA -0.45 0.11 0.33 -0.75 4.35 3.60 1s6rA1 LEU 117 HB2 -0.10 -0.10 -0.02 -0.04 1.64 1.38 1s6rA1 LEU 117 HB3 -0.09 -0.01 -0.28 -0.04 1.64 1.23 1s6rA1 LEU 117 HG -1.15 0.00 -0.17 -0.04 1.64 0.28 1s6rA1 LEU 117 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 1s6rA1 LEU 117 HD23 -0.62 0.02 -0.10 -0.04 0.89 0.15 1s6rA1 PRO 118 HA 0.10 0.09 0.25 -0.51 4.44 4.38 1s6rA1 PRO 118 HB2 0.10 0.04 -0.11 -0.04 2.28 2.27 1s6rA1 PRO 118 HB3 0.10 -0.00 0.10 -0.04 2.02 2.17 1s6rA1 PRO 118 HG2 0.40 0.00 0.06 -0.04 2.03 2.45 1s6rA1 PRO 118 HG3 0.22 0.10 0.10 -0.04 2.03 2.40 1s6rA1 PRO 118 HD2 0.03 0.03 0.07 -0.04 3.68 3.78 1s6rA1 PRO 118 HD3 -0.13 0.20 0.18 -0.04 3.65 3.86 1s6rA1 LEU 119 H 0.06 0.14 0.16 -0.55 8.37 8.18 1s6rA1 LEU 119 HA -0.02 0.12 0.72 -0.75 4.35 4.42 1s6rA1 LEU 119 HB2 0.05 0.14 0.20 -0.04 1.64 1.99 1s6rA1 LEU 119 HB3 0.03 -0.13 0.21 -0.04 1.64 1.72 1s6rA1 LEU 119 HG 0.03 -0.09 -0.15 -0.04 1.64 1.40 1s6rA1 LEU 119 HD13 0.07 -0.00 0.06 -0.04 0.93 1.02 1s6rA1 LEU 119 HD23 0.06 0.00 0.02 -0.04 0.89 0.93 1s6rA1 GLN 120 H 0.02 0.11 0.05 -0.55 8.47 8.10 1s6rA1 GLN 120 HA 0.01 0.14 0.79 -0.75 4.36 4.55 1s6rA1 GLN 120 HB2 -0.02 -0.03 -0.11 -0.04 2.15 1.95 1s6rA1 GLN 120 HB3 -0.01 0.08 -0.00 -0.04 2.02 2.04 1s6rA1 GLN 120 HG2 0.01 -0.10 -0.00 -0.04 2.40 2.27 1s6rA1 GLN 120 HG3 -0.00 0.02 -0.01 -0.04 2.39 2.36 1s6rA1 GLN 120 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.88 1s6rA1 GLN 120 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1s6rA1 VAL 121 H 0.00 0.14 0.05 -0.55 8.24 7.88 1s6rA1 VAL 121 HA -0.27 0.13 0.65 -0.75 4.13 3.89 1s6rA1 VAL 121 HB -0.06 0.02 -0.01 -0.04 2.12 2.03 1s6rA1 VAL 121 HG13 -0.30 0.01 -0.06 -0.04 0.97 0.58 1s6rA1 VAL 121 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 1s6rA1 PRO 122 HA -0.11 0.04 0.37 -0.51 4.44 4.23 1s6rA1 PRO 122 HB2 -0.23 -0.09 0.05 -0.04 2.28 1.97 1s6rA1 PRO 122 HB3 -0.13 0.03 0.09 -0.04 2.02 1.98 1s6rA1 PRO 122 HG2 -0.61 0.05 0.08 -0.04 2.03 1.51 1s6rA1 PRO 122 HG3 -0.23 0.11 0.10 -0.04 2.03 1.97 1s6rA1 PRO 122 HD2 -1.07 0.05 0.18 -0.04 3.68 2.81 1s6rA1 PRO 122 HD3 -0.58 0.29 0.27 -0.04 3.65 3.59 1s6rA1 ASP 123 H -0.05 0.15 0.18 -0.55 8.40 8.14 1s6rA1 ASP 123 HA -0.03 0.18 0.48 -0.75 4.63 4.50 1s6rA1 ASP 123 HB2 -0.01 0.04 0.05 -0.04 2.71 2.74 1s6rA1 ASP 123 HB3 -0.01 0.05 0.13 -0.04 2.70 2.82 1s6rA1 GLU 124 H -0.05 -0.01 -0.27 -0.55 8.60 7.72 1s6rA1 GLU 124 HA -0.02 0.08 0.37 -0.75 4.29 3.97 1s6rA1 GLU 124 HB2 -0.04 -0.03 -0.03 -0.04 2.09 1.94 1s6rA1 GLU 124 HB3 -0.01 0.01 -0.01 -0.04 1.99 1.94 1s6rA1 GLU 124 HG2 -0.00 0.04 0.01 -0.04 2.34 2.34 1s6rA1 GLU 124 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1s6rA1 VAL 125 H -0.09 0.45 -0.58 -0.55 8.24 7.47 1s6rA1 VAL 125 HA -0.02 -0.03 0.56 -0.75 4.13 3.88 1s6rA1 VAL 125 HB -0.14 0.18 0.05 -0.04 2.12 2.17 1s6rA1 VAL 125 HG13 -0.01 -0.04 -0.25 -0.04 0.97 0.62 1s6rA1 VAL 125 HG23 -0.29 -0.02 -0.04 -0.04 0.95 0.56 1s6rA1 THR 126 H 0.01 -0.03 0.21 -0.55 8.28 7.92 1s6rA1 THR 126 HA -0.00 0.20 0.87 -0.75 4.39 4.70 1s6rA1 THR 126 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 1s6rA1 THR 126 HG23 -0.00 0.08 -0.29 -0.04 1.22 0.97 1s6rA1 ASP 127 H 0.03 0.05 0.18 -0.55 8.40 8.12 1s6rA1 ASP 127 HA 0.02 0.25 0.62 -0.75 4.63 4.76 1s6rA1 ASP 127 HB2 0.03 -0.07 0.20 -0.04 2.71 2.82 1s6rA1 ASP 127 HB3 0.02 0.25 -0.06 -0.04 2.70 2.87 1s6rA1 ASN 128 H 0.03 0.26 0.17 -0.55 8.53 8.44 1s6rA1 ASN 128 HA 0.08 0.10 0.34 -0.75 4.76 4.53 1s6rA1 ASN 128 HB2 0.04 0.00 0.16 -0.04 2.88 3.04 1s6rA1 ASN 128 HB3 0.08 0.08 0.00 -0.04 2.79 2.92 1s6rA1 ASN 128 HD21 -0.04 0.04 0.03 -0.04 7.03 7.02 1s6rA1 ASN 128 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.77 1s6rA1 ALA 129 H 0.07 0.09 -0.16 -0.55 8.40 7.86 1s6rA1 ALA 129 HA 0.12 0.17 0.49 -0.75 4.34 4.37 1s6rA1 ALA 129 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1s6rA1 SER 130 H 0.07 0.04 -0.11 -0.55 8.46 7.92 1s6rA1 SER 130 HA 0.09 0.13 0.48 -0.75 4.49 4.44 1s6rA1 SER 130 HB2 0.05 0.11 0.12 -0.04 3.95 4.19 1s6rA1 SER 130 HB3 0.05 0.03 0.13 -0.04 3.93 4.10 1s6rA1 LEU 131 H 0.14 0.39 -0.41 -0.55 8.37 7.94 1s6rA1 LEU 131 HA 0.23 0.03 0.43 -0.75 4.35 4.28 1s6rA1 LEU 131 HB2 0.14 -0.07 -0.04 -0.04 1.64 1.63 1s6rA1 LEU 131 HB3 0.19 0.06 0.18 -0.04 1.64 2.03 1s6rA1 LEU 131 HG 0.60 0.00 -0.24 -0.04 1.64 1.96 1s6rA1 LEU 131 HD13 0.22 -0.02 -0.09 -0.04 0.93 1.00 1s6rA1 LEU 131 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 1s6rA1 VAL 132 H 0.27 0.53 -0.01 -0.55 8.24 8.49 1s6rA1 VAL 132 HA 0.35 0.05 0.47 -0.75 4.13 4.25 1s6rA1 VAL 132 HB 0.41 -0.02 0.08 -0.04 2.12 2.54 1s6rA1 VAL 132 HG13 0.19 0.21 0.21 -0.04 0.97 1.54 1s6rA1 VAL 132 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.65 1s6rA1 ARG 133 H 0.16 0.47 -0.26 -0.55 8.46 8.28 1s6rA1 ARG 133 HA 0.09 0.04 0.37 -0.75 4.34 4.08 1s6rA1 ARG 133 HB2 0.13 0.07 0.20 -0.04 1.90 2.25 1s6rA1 ARG 133 HB3 0.11 0.00 -0.06 -0.04 1.80 1.82 1s6rA1 ARG 133 HG2 0.08 0.04 0.04 -0.04 1.67 1.79 1s6rA1 ARG 133 HG3 0.07 -0.07 -0.01 -0.04 1.67 1.62 1s6rA1 ARG 133 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 1s6rA1 ARG 133 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1s6rA1 PHE 134 H 0.28 0.46 -0.16 -0.55 8.34 8.37 1s6rA1 PHE 134 HA 0.06 0.01 0.35 -0.75 4.62 4.29 1s6rA1 PHE 134 HB2 -0.02 -0.05 0.12 -0.04 3.15 3.16 1s6rA1 PHE 134 HB3 -0.04 0.15 0.21 -0.04 3.06 3.34 1s6rA1 PHE 134 HD2 -0.32 0.02 0.03 -0.04 7.28 6.97 1s6rA1 PHE 134 HE2 -0.51 0.00 -0.01 -0.04 7.38 6.82 1s6rA1 PHE 134 HZ -0.25 0.00 -0.03 -0.04 7.32 7.00 1s6rA1 TYR 135 H 0.11 0.37 -0.17 -0.55 8.29 8.05 1s6rA1 TYR 135 HA -0.24 0.05 0.44 -0.75 4.56 4.05 1s6rA1 TYR 135 HB2 -0.05 0.06 0.12 -0.04 3.06 3.15 1s6rA1 TYR 135 HB3 -0.06 0.00 -0.03 -0.04 2.98 2.85 1s6rA1 TYR 135 HD2 0.24 0.09 -0.00 -0.04 7.15 7.43 1s6rA1 TYR 135 HE2 0.17 -0.01 -0.02 -0.04 6.85 6.96 1s6rA1 GLN 136 H 0.16 0.46 -0.21 -0.55 8.47 8.32 1s6rA1 GLN 136 HA 0.31 -0.03 0.45 -0.75 4.36 4.33 1s6rA1 GLN 136 HB2 0.06 0.19 0.20 -0.04 2.15 2.57 1s6rA1 GLN 136 HB3 0.06 -0.06 0.03 -0.04 2.02 2.02 1s6rA1 GLN 136 HG2 -0.17 -0.05 0.04 -0.04 2.40 2.18 1s6rA1 GLN 136 HG3 -0.10 -0.01 -0.02 -0.04 2.39 2.22 1s6rA1 GLN 136 HE21 -0.05 0.01 0.13 -0.04 6.97 7.01 1s6rA1 GLN 136 HE22 -0.08 0.08 0.03 -0.04 7.69 7.68 1s6rA1 ASN 137 H 0.15 0.32 -0.25 -0.55 8.53 8.20 1s6rA1 ASN 137 HA 0.07 0.07 0.74 -0.75 4.76 4.88 1s6rA1 ASN 137 HB2 0.13 0.05 0.08 -0.04 2.88 3.10 1s6rA1 ASN 137 HB3 0.08 -0.06 -0.05 -0.04 2.79 2.72 1s6rA1 ASN 137 HD21 0.06 -0.06 -0.04 -0.04 7.03 6.95 1s6rA1 ASN 137 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.69 1s6rA1 TRP 138 H 0.23 0.28 -0.12 -0.55 7.97 7.82 1s6rA1 TRP 138 HA -0.05 -0.10 0.29 -0.75 4.62 4.00 1s6rA1 TRP 138 HB2 -0.32 -0.03 0.11 -0.04 3.23 2.94 1s6rA1 TRP 138 HB3 -0.01 0.24 0.10 -0.04 3.23 3.52 1s6rA1 TRP 138 HD1 -0.03 -0.05 -0.05 -0.04 7.22 7.05 1s6rA1 TRP 138 HE1 -0.03 0.12 -0.47 -0.04 10.20 9.78 1s6rA1 TRP 138 HE3 -0.56 0.10 -0.14 -0.04 7.59 6.95 1s6rA1 TRP 138 HZ2 -0.08 0.07 -0.60 -0.04 7.44 6.80 1s6rA1 TRP 138 HZ3 -1.46 0.02 -0.16 -0.04 7.13 5.48 1s6rA1 TRP 138 HH2 -0.31 0.15 -0.26 -0.04 7.19 6.73 1s6rA1 GLN 139 H -0.52 0.09 0.09 -0.55 8.47 7.59 1s6rA1 GLN 139 HA -1.03 0.22 0.88 -0.75 4.36 3.68 1s6rA1 GLN 139 HB2 -0.29 -0.05 0.03 -0.04 2.15 1.80 1s6rA1 GLN 139 HB3 -0.36 -0.01 0.02 -0.04 2.02 1.63 1s6rA1 GLN 139 HG2 -0.38 0.07 0.04 -0.04 2.40 2.09 1s6rA1 GLN 139 HG3 -0.32 0.07 0.02 -0.04 2.39 2.13 1s6rA1 GLN 139 HE21 -0.13 -0.07 -0.00 -0.04 6.97 6.72 1s6rA1 GLN 139 HE22 -0.18 0.01 0.00 -0.04 7.69 7.48 1s6rA1 PRO 140 HA -0.09 0.11 0.51 -0.51 4.44 4.47 1s6rA1 PRO 140 HB2 -0.15 0.26 -0.02 -0.04 2.28 2.33 1s6rA1 PRO 140 HB3 -0.02 -0.05 0.11 -0.04 2.02 2.03 1s6rA1 PRO 140 HG2 -0.48 -0.02 0.03 -0.04 2.03 1.52 1s6rA1 PRO 140 HG3 -0.65 0.06 0.05 -0.04 2.03 1.45 1s6rA1 PRO 140 HD2 -0.98 0.06 0.20 -0.04 3.68 2.92 1s6rA1 PRO 140 HD3 -2.75 0.12 -0.04 -0.04 3.65 0.94 1s6rA1 GLN 141 H -0.20 0.17 0.25 -0.55 8.47 8.14 1s6rA1 GLN 141 HA -0.44 0.14 0.81 -0.75 4.36 4.12 1s6rA1 GLN 141 HB2 -2.08 -0.04 0.03 -0.04 2.15 0.02 1s6rA1 GLN 141 HB3 -0.85 -0.04 0.08 -0.04 2.02 1.17 1s6rA1 GLN 141 HG2 -0.48 -0.05 0.03 -0.04 2.40 1.86 1s6rA1 GLN 141 HG3 -0.34 0.09 -0.00 -0.04 2.39 2.09 1s6rA1 GLN 141 HE21 0.18 0.01 0.04 -0.04 6.97 7.16 1s6rA1 GLN 141 HE22 -0.10 -0.04 0.03 -0.04 7.69 7.53 1s6rA1 TRP 142 H 0.05 0.07 0.03 -0.55 7.97 7.56 1s6rA1 TRP 142 HA -0.03 0.21 0.90 -0.75 4.62 4.94 1s6rA1 TRP 142 HB2 -0.00 -0.03 -0.08 -0.04 3.23 3.07 1s6rA1 TRP 142 HB3 -0.02 0.00 0.05 -0.04 3.23 3.23 1s6rA1 TRP 142 HD1 -0.01 0.02 -0.07 -0.04 7.22 7.11 1s6rA1 TRP 142 HE1 -0.01 0.00 -0.08 -0.04 10.20 10.07 1s6rA1 TRP 142 HE3 0.04 -0.04 -0.23 -0.04 7.59 7.32 1s6rA1 TRP 142 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 1s6rA1 TRP 142 HZ3 0.05 -0.00 -0.08 -0.04 7.13 7.06 1s6rA1 TRP 142 HH2 0.02 0.02 -0.03 -0.04 7.19 7.17 1s6rA1 LYS 143 H 0.20 0.07 0.11 -0.55 8.42 8.24 1s6rA1 LYS 143 HA 0.05 0.17 0.61 -0.75 4.32 4.39 1s6rA1 LYS 143 HB2 0.07 0.07 -0.01 -0.04 1.87 1.96 1s6rA1 LYS 143 HB3 0.04 0.02 0.10 -0.04 1.79 1.90 1s6rA1 LYS 143 HG2 0.03 -0.00 0.02 -0.04 1.46 1.46 1s6rA1 LYS 143 HG3 0.05 -0.03 0.00 -0.04 1.46 1.44 1s6rA1 LYS 143 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1s6rA1 LYS 143 HD3 0.08 -0.01 0.03 -0.04 1.68 1.74 1s6rA1 LYS 143 HE2 0.12 0.05 0.08 -0.04 2.99 3.20 1s6rA1 LYS 143 HE3 0.10 0.02 0.02 -0.04 2.99 3.09 1s6rA1 PRO 144 HA 0.07 0.15 0.35 -0.51 4.44 4.50 1s6rA1 PRO 144 HB2 0.10 0.01 -0.01 -0.04 2.28 2.33 1s6rA1 PRO 144 HB3 0.10 -0.08 0.11 -0.04 2.02 2.12 1s6rA1 PRO 144 HG2 0.06 -0.02 -0.02 -0.04 2.03 2.01 1s6rA1 PRO 144 HG3 0.07 0.17 0.10 -0.04 2.03 2.32 1s6rA1 PRO 144 HD2 0.04 0.03 0.18 -0.04 3.68 3.89 1s6rA1 PRO 144 HD3 0.03 0.18 0.25 -0.04 3.65 4.07 1s6rA1 GLY 145 H -0.02 0.26 0.14 -0.55 8.43 8.27 1s6rA1 GLY 145 HA2 -0.35 -0.02 0.27 -0.51 4.01 3.40 1s6rA1 GLY 145 HA3 0.22 0.02 0.30 -0.51 4.01 4.04 1s6rA1 THR 146 H -0.12 0.06 -0.15 -0.55 8.28 7.51 1s6rA1 THR 146 HA -0.06 0.22 0.98 -0.75 4.39 4.77 1s6rA1 THR 146 HB -0.01 -0.09 0.07 -0.04 4.32 4.24 1s6rA1 THR 146 HG23 0.05 0.10 -0.29 -0.04 1.22 1.03 1s6rA1 THR 147 H -0.17 0.14 0.10 -0.55 8.28 7.81 1s6rA1 THR 147 HA -0.32 0.25 0.93 -0.75 4.39 4.50 1s6rA1 THR 147 HB -0.34 -0.08 -0.06 -0.04 4.32 3.80 1s6rA1 THR 147 HG23 -1.03 0.01 -0.34 -0.04 1.22 -0.18 1s6rA1 ARG 148 H -0.25 0.75 0.22 -0.55 8.46 8.63 1s6rA1 ARG 148 HA -0.12 0.38 1.03 -0.75 4.34 4.87 1s6rA1 ARG 148 HB2 -0.16 0.01 -0.06 -0.04 1.90 1.65 1s6rA1 ARG 148 HB3 -0.13 0.11 0.11 -0.04 1.80 1.85 1s6rA1 ARG 148 HG2 -0.02 0.00 -0.20 -0.04 1.67 1.42 1s6rA1 ARG 148 HG3 0.10 -0.03 -0.27 -0.04 1.67 1.43 1s6rA1 ARG 148 HD2 0.08 -0.01 -0.10 -0.04 3.22 3.15 1s6rA1 ARG 148 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1s6rA1 LEU 149 H 0.03 0.54 0.22 -0.55 8.37 8.62 1s6rA1 LEU 149 HA -0.01 0.24 0.66 -0.75 4.35 4.48 1s6rA1 LEU 149 HB2 0.00 -0.02 -0.14 -0.04 1.64 1.44 1s6rA1 LEU 149 HB3 0.10 -0.14 0.02 -0.04 1.64 1.58 1s6rA1 LEU 149 HG 0.06 0.11 -0.47 -0.04 1.64 1.30 1s6rA1 LEU 149 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.79 1s6rA1 LEU 149 HD23 0.20 -0.05 -0.19 -0.04 0.89 0.81 1s6rA1 TYR 150 H 0.01 0.28 0.03 -0.55 8.29 8.06 1s6rA1 TYR 150 HA -0.99 -0.01 0.40 -0.75 4.56 3.21 1s6rA1 TYR 150 HB2 -0.31 0.15 0.17 -0.04 3.06 3.03 1s6rA1 TYR 150 HB3 -0.18 -0.03 0.18 -0.04 2.98 2.92 1s6rA1 TYR 150 HD2 -0.50 -0.00 -0.02 -0.04 7.15 6.58 1s6rA1 TYR 150 HE2 -0.02 -0.00 0.00 -0.04 6.85 6.79 1s6rA1 ALA 151 H -0.49 0.17 0.28 -0.55 8.40 7.81 1s6rA1 ALA 151 HA -0.18 0.09 1.00 -0.75 4.34 4.49 1s6rA1 ALA 151 HB3 0.03 0.12 -0.18 -0.04 1.41 1.34 1s6rA1 ASN 152 H -0.07 0.73 0.42 -0.55 8.53 9.06 1s6rA1 ASN 152 HA -0.01 0.08 0.69 -0.75 4.76 4.77 1s6rA1 ASN 152 HB2 0.04 0.14 0.28 -0.04 2.88 3.30 1s6rA1 ASN 152 HB3 0.07 -0.07 0.03 -0.04 2.79 2.78 1s6rA1 ASN 152 HD21 0.10 -0.01 0.01 -0.04 7.03 7.08 1s6rA1 ASN 152 HD22 0.13 -0.11 0.09 -0.04 7.74 7.80 1s6rA1 ALA 153 H 0.06 0.47 -0.11 -0.55 8.40 8.27 1s6rA1 ALA 153 HA 0.22 -0.03 0.24 -0.75 4.34 4.01 1s6rA1 ALA 153 HB3 0.19 0.04 -0.13 -0.04 1.41 1.48 1s6rA1 SER 154 H 0.09 0.16 -0.78 -0.55 8.46 7.39 1s6rA1 SER 154 HA 0.11 0.10 0.72 -0.75 4.49 4.66 1s6rA1 SER 154 HB2 0.08 -0.03 0.03 -0.04 3.95 3.99 1s6rA1 SER 154 HB3 0.18 0.14 0.19 -0.04 3.93 4.40 1s6rA1 ILE 155 H 0.10 0.33 0.14 -0.55 8.25 8.27 1s6rA1 ILE 155 HA 0.06 0.18 0.48 -0.75 4.18 4.15 1s6rA1 ILE 155 HB -0.01 0.08 0.22 -0.04 1.89 2.13 1s6rA1 ILE 155 HG12 0.13 -0.12 0.12 -0.04 1.49 1.59 1s6rA1 ILE 155 HG13 -0.09 0.03 0.19 -0.04 1.21 1.29 1s6rA1 ILE 155 HG23 0.10 0.02 0.05 -0.04 0.93 1.05 1s6rA1 ILE 155 HD13 0.01 0.02 0.17 -0.04 0.88 1.03 1s6rA1 GLY 156 H 0.08 0.65 -0.08 -0.55 8.43 8.53 1s6rA1 GLY 156 HA2 -0.03 0.04 0.45 -0.51 4.01 3.96 1s6rA1 GLY 156 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 1s6rA1 LEU 157 H 0.09 0.32 -0.25 -0.55 8.37 7.98 1s6rA1 LEU 157 HA -0.08 -0.05 0.30 -0.75 4.35 3.76 1s6rA1 LEU 157 HB2 -0.04 0.02 0.07 -0.04 1.64 1.64 1s6rA1 LEU 157 HB3 -0.01 0.18 0.02 -0.04 1.64 1.79 1s6rA1 LEU 157 HG -0.08 0.01 -0.14 -0.04 1.64 1.39 1s6rA1 LEU 157 HD13 -0.30 -0.03 0.00 -0.04 0.93 0.56 1s6rA1 LEU 157 HD23 -0.52 0.01 -0.03 -0.04 0.89 0.30 1s6rA1 PHE 158 H 0.17 0.30 -0.49 -0.55 8.34 7.77 1s6rA1 PHE 158 HA -0.02 0.02 0.39 -0.75 4.62 4.26 1s6rA1 PHE 158 HB2 -0.01 -0.03 -0.11 -0.04 3.15 2.96 1s6rA1 PHE 158 HB3 -0.02 0.14 0.05 -0.04 3.06 3.19 1s6rA1 PHE 158 HD2 -0.00 0.01 -0.04 -0.04 7.28 7.20 1s6rA1 PHE 158 HE2 -0.00 -0.02 -0.16 -0.04 7.38 7.15 1s6rA1 PHE 158 HZ -0.01 0.02 -0.15 -0.04 7.32 7.13 1s6rA1 GLY 159 H 0.11 0.55 -0.13 -0.55 8.43 8.41 1s6rA1 GLY 159 HA2 -0.24 0.04 0.35 -0.51 4.01 3.65 1s6rA1 GLY 159 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 1s6rA1 ALA 160 H -0.14 0.60 -0.19 -0.55 8.40 8.12 1s6rA1 ALA 160 HA -0.14 -0.09 0.42 -0.75 4.34 3.77 1s6rA1 ALA 160 HB3 -0.21 -0.00 0.05 -0.04 1.41 1.21 1s6rA1 LEU 161 H -0.19 0.64 -0.14 -0.55 8.37 8.13 1s6rA1 LEU 161 HA -0.20 0.07 0.65 -0.75 4.35 4.11 1s6rA1 LEU 161 HB2 -0.12 0.16 0.14 -0.04 1.64 1.78 1s6rA1 LEU 161 HB3 -0.11 -0.02 -0.03 -0.04 1.64 1.44 1s6rA1 LEU 161 HG 0.00 0.16 -0.08 -0.04 1.64 1.68 1s6rA1 LEU 161 HD13 -0.45 -0.01 -0.10 -0.04 0.93 0.32 1s6rA1 LEU 161 HD23 0.14 -0.00 -0.10 -0.04 0.89 0.89 1s6rA1 ALA 162 H -0.35 0.53 -0.16 -0.55 8.40 7.88 1s6rA1 ALA 162 HA -0.46 0.01 0.24 -0.75 4.34 3.38 1s6rA1 ALA 162 HB3 -0.66 0.02 0.03 -0.04 1.41 0.76 1s6rA1 VAL 163 H -0.17 0.18 -0.74 -0.55 8.24 6.96 1s6rA1 VAL 163 HA -0.12 0.18 0.79 -0.75 4.13 4.22 1s6rA1 VAL 163 HB -0.09 -0.01 -0.06 -0.04 2.12 1.92 1s6rA1 VAL 163 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 1s6rA1 VAL 163 HG23 -0.08 -0.07 0.00 -0.04 0.95 0.76 1s6rA1 LYS 164 H -0.16 0.52 -0.14 -0.55 8.42 8.08 1s6rA1 LYS 164 HA -0.08 -0.08 0.28 -0.75 4.32 3.70 1s6rA1 LYS 164 HB2 -0.11 0.38 0.29 -0.04 1.87 2.39 1s6rA1 LYS 164 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1s6rA1 LYS 164 HG2 -0.09 -0.11 0.08 -0.04 1.46 1.31 1s6rA1 LYS 164 HG3 -0.14 -0.00 0.17 -0.04 1.46 1.44 1s6rA1 LYS 164 HD2 -0.15 -0.13 0.15 -0.04 1.69 1.51 1s6rA1 LYS 164 HD3 0.03 0.10 0.21 -0.04 1.68 1.97 1s6rA1 LYS 164 HE2 -0.02 -0.04 0.06 -0.04 2.99 2.96 1s6rA1 LYS 164 HE3 -0.17 -0.16 0.05 -0.04 2.99 2.67 1s6rA1 PRO 165 HA 0.01 0.06 0.30 -0.51 4.44 4.30 1s6rA1 PRO 165 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 1s6rA1 PRO 165 HB3 0.04 0.03 0.07 -0.04 2.02 2.13 1s6rA1 PRO 165 HG2 -0.09 0.07 -0.15 -0.04 2.03 1.82 1s6rA1 PRO 165 HG3 0.07 0.03 -0.01 -0.04 2.03 2.08 1s6rA1 PRO 165 HD2 -0.15 0.11 -0.36 -0.04 3.68 3.25 1s6rA1 PRO 165 HD3 -0.17 0.19 0.05 -0.04 3.65 3.68 1s6rA1 SER 166 H -0.06 0.34 -0.66 -0.55 8.46 7.53 1s6rA1 SER 166 HA -0.03 0.06 0.55 -0.75 4.49 4.31 1s6rA1 SER 166 HB2 -0.05 -0.08 0.07 -0.04 3.95 3.85 1s6rA1 SER 166 HB3 -0.06 -0.00 0.10 -0.04 3.93 3.93 1s6rA1 GLY 167 H -0.04 0.34 0.02 -0.55 8.43 8.20 1s6rA1 GLY 167 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1s6rA1 GLY 167 HA3 -0.02 0.16 0.72 -0.51 4.01 4.36 1s6rA1 MET 168 H -0.05 0.16 -0.10 -0.55 8.47 7.94 1s6rA1 MET 168 HA -0.03 0.23 0.96 -0.75 4.52 4.93 1s6rA1 MET 168 HB2 -0.05 -0.13 -0.08 -0.04 2.15 1.86 1s6rA1 MET 168 HB3 -0.04 0.05 -0.03 -0.04 2.03 1.97 1s6rA1 MET 168 HG2 -0.04 0.13 -0.30 -0.04 2.63 2.38 1s6rA1 MET 168 HG3 -0.05 -0.03 -0.03 -0.04 2.56 2.41 1s6rA1 MET 168 HE3 -0.05 0.02 -0.04 -0.04 2.10 1.99 1s6rA1 PRO 169 HA -0.02 0.11 0.37 -0.51 4.44 4.39 1s6rA1 PRO 169 HB2 -0.01 -0.11 -0.05 -0.04 2.28 2.07 1s6rA1 PRO 169 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 1s6rA1 PRO 169 HG2 -0.03 -0.04 0.07 -0.04 2.03 2.00 1s6rA1 PRO 169 HG3 -0.02 0.10 0.08 -0.04 2.03 2.14 1s6rA1 PRO 169 HD2 -0.03 0.15 0.27 -0.04 3.68 4.03 1s6rA1 PRO 169 HD3 -0.03 0.24 0.13 -0.04 3.65 3.95 1s6rA1 TYR 170 H 0.08 0.18 0.15 -0.55 8.29 8.15 1s6rA1 TYR 170 HA -0.08 0.16 0.29 -0.75 4.56 4.17 1s6rA1 TYR 170 HB2 -0.10 0.08 0.11 -0.04 3.06 3.11 1s6rA1 TYR 170 HB3 -0.09 -0.12 0.07 -0.04 2.98 2.80 1s6rA1 TYR 170 HD2 -0.10 0.06 -0.19 -0.04 7.15 6.88 1s6rA1 TYR 170 HE2 -0.09 0.07 -0.19 -0.04 6.85 6.61 1s6rA1 GLU 171 H 0.08 0.07 -0.15 -0.55 8.60 8.05 1s6rA1 GLU 171 HA -0.03 0.03 0.29 -0.75 4.29 3.83 1s6rA1 GLU 171 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1s6rA1 GLU 171 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.94 1s6rA1 GLU 171 HG2 -0.01 0.05 -0.13 -0.04 2.34 2.22 1s6rA1 GLU 171 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30 1s6rA1 GLN 172 H -0.05 0.44 -0.40 -0.55 8.47 7.92 1s6rA1 GLN 172 HA -0.06 0.04 0.39 -0.75 4.36 3.98 1s6rA1 GLN 172 HB2 -0.05 0.21 0.03 -0.04 2.15 2.31 1s6rA1 GLN 172 HB3 -0.05 0.01 -0.08 -0.04 2.02 1.85 1s6rA1 GLN 172 HG2 -0.04 -0.02 -0.00 -0.04 2.40 2.30 1s6rA1 GLN 172 HG3 -0.03 -0.03 -0.00 -0.04 2.39 2.28 1s6rA1 GLN 172 HE21 -0.03 0.04 -0.03 -0.04 6.97 6.91 1s6rA1 GLN 172 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1s6rA1 ALA 173 H -0.10 0.40 -0.14 -0.55 8.40 8.01 1s6rA1 ALA 173 HA -0.09 0.03 0.33 -0.75 4.34 3.85 1s6rA1 ALA 173 HB3 -0.14 0.04 0.03 -0.04 1.41 1.30 1s6rA1 MET 174 H -0.31 0.62 -0.17 -0.55 8.47 8.06 1s6rA1 MET 174 HA -0.22 0.04 0.22 -0.75 4.52 3.80 1s6rA1 MET 174 HB2 -0.73 0.01 -0.03 -0.04 2.15 1.37 1s6rA1 MET 174 HB3 -0.29 0.05 -0.06 -0.04 2.03 1.68 1s6rA1 MET 174 HG2 -0.26 -0.06 -0.13 -0.04 2.63 2.13 1s6rA1 MET 174 HG3 -0.23 -0.02 -0.20 -0.04 2.56 2.08 1s6rA1 MET 174 HE3 -0.06 0.07 -0.28 -0.04 2.10 1.79 1s6rA1 THR 175 H -0.13 0.43 -0.52 -0.55 8.28 7.51 1s6rA1 THR 175 HA -0.13 -0.01 0.68 -0.75 4.39 4.17 1s6rA1 THR 175 HB -0.08 0.05 0.14 -0.04 4.32 4.40 1s6rA1 THR 175 HG23 -0.11 -0.03 0.01 -0.04 1.22 1.06 1s6rA1 THR 176 H -0.08 0.69 0.15 -0.55 8.28 8.49 1s6rA1 THR 176 HA -0.05 0.00 0.36 -0.75 4.39 3.95 1s6rA1 THR 176 HB -0.06 0.02 0.06 -0.04 4.32 4.30 1s6rA1 THR 176 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1s6rA1 ARG 177 H -0.07 0.76 -0.11 -0.55 8.46 8.49 1s6rA1 ARG 177 HA -0.02 0.15 0.70 -0.75 4.34 4.41 1s6rA1 ARG 177 HB2 -0.05 0.02 -0.11 -0.04 1.90 1.73 1s6rA1 ARG 177 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1s6rA1 ARG 177 HG2 -0.05 -0.14 -0.12 -0.04 1.67 1.32 1s6rA1 ARG 177 HG3 -0.07 -0.07 -0.02 -0.04 1.67 1.47 1s6rA1 ARG 177 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1s6rA1 ARG 177 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.05 1s6rA1 VAL 178 H -0.04 0.12 -0.31 -0.55 8.24 7.46 1s6rA1 VAL 178 HA 0.05 0.29 1.20 -0.75 4.13 4.92 1s6rA1 VAL 178 HB -0.00 0.13 0.11 -0.04 2.12 2.32 1s6rA1 VAL 178 HG13 0.17 -0.01 -0.18 -0.04 0.97 0.91 1s6rA1 VAL 178 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.65 1s6rA1 LEU 179 H -0.06 0.33 0.24 -0.55 8.37 8.33 1s6rA1 LEU 179 HA -0.02 0.06 0.31 -0.75 4.35 3.95 1s6rA1 LEU 179 HB2 -0.14 0.01 0.22 -0.04 1.64 1.69 1s6rA1 LEU 179 HB3 -0.18 0.13 0.07 -0.04 1.64 1.61 1s6rA1 LEU 179 HG -0.14 0.20 0.11 -0.04 1.64 1.77 1s6rA1 LEU 179 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.51 1s6rA1 LEU 179 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.54 1s6rA1 LYS 180 H -0.06 0.50 0.05 -0.55 8.42 8.36 1s6rA1 LYS 180 HA -0.06 -0.02 0.39 -0.75 4.32 3.88 1s6rA1 LYS 180 HB2 -0.04 0.15 0.06 -0.04 1.87 2.01 1s6rA1 LYS 180 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.65 1s6rA1 LYS 180 HG2 -0.08 0.07 0.04 -0.04 1.46 1.46 1s6rA1 LYS 180 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.27 1s6rA1 LYS 180 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 1s6rA1 LYS 180 HD3 -0.10 -0.03 -0.07 -0.04 1.68 1.44 1s6rA1 LYS 180 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 1s6rA1 LYS 180 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1s6rA1 PRO 181 HA -0.00 0.04 0.32 -0.51 4.44 4.29 1s6rA1 PRO 181 HB2 0.02 0.02 -0.10 -0.04 2.28 2.18 1s6rA1 PRO 181 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1s6rA1 PRO 181 HG2 0.03 0.30 -0.23 -0.04 2.03 2.08 1s6rA1 PRO 181 HG3 0.01 0.14 -0.36 -0.04 2.03 1.78 1s6rA1 PRO 181 HD2 -0.02 -0.13 -0.61 -0.04 3.68 2.88 1s6rA1 PRO 181 HD3 -0.02 0.26 -0.12 -0.04 3.65 3.74 1s6rA1 LEU 182 H 0.03 0.39 -0.47 -0.55 8.37 7.78 1s6rA1 LEU 182 HA 0.04 0.09 0.52 -0.75 4.35 4.25 1s6rA1 LEU 182 HB2 0.13 0.07 0.02 -0.04 1.64 1.82 1s6rA1 LEU 182 HB3 0.14 -0.05 0.02 -0.04 1.64 1.72 1s6rA1 LEU 182 HG 0.11 0.08 -0.02 -0.04 1.64 1.77 1s6rA1 LEU 182 HD13 0.31 -0.02 -0.09 -0.04 0.93 1.09 1s6rA1 LEU 182 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 1s6rA1 LYS 183 H 0.00 0.49 -0.72 -0.55 8.42 7.64 1s6rA1 LYS 183 HA -0.02 0.01 0.32 -0.75 4.32 3.87 1s6rA1 LYS 183 HB2 0.01 0.13 -0.34 -0.04 1.87 1.64 1s6rA1 LYS 183 HB3 0.01 -0.13 0.27 -0.04 1.79 1.90 1s6rA1 LYS 183 HG2 -0.00 -0.10 0.04 -0.04 1.46 1.35 1s6rA1 LYS 183 HG3 -0.01 0.08 0.05 -0.04 1.46 1.54 1s6rA1 LYS 183 HD2 -0.00 0.10 -0.03 -0.04 1.69 1.72 1s6rA1 LYS 183 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 1s6rA1 LYS 183 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 1s6rA1 LYS 183 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1s6rA1 LEU 184 H -0.04 0.97 -0.08 -0.55 8.37 8.67 1s6rA1 LEU 184 HA -0.02 0.15 0.86 -0.75 4.35 4.58 1s6rA1 LEU 184 HB2 -0.08 -0.05 0.17 -0.04 1.64 1.64 1s6rA1 LEU 184 HB3 -0.09 -0.14 0.07 -0.04 1.64 1.44 1s6rA1 LEU 184 HG 0.10 0.14 -0.30 -0.04 1.64 1.54 1s6rA1 LEU 184 HD13 0.20 -0.02 -0.11 -0.04 0.93 0.95 1s6rA1 LEU 184 HD23 0.12 0.01 -0.12 -0.04 0.89 0.87 1s6rA1 ASP 185 H -0.05 0.37 -0.28 -0.55 8.40 7.89 1s6rA1 ASP 185 HA -0.27 0.10 0.27 -0.75 4.63 3.97 1s6rA1 ASP 185 HB2 0.02 0.03 -0.02 -0.04 2.71 2.71 1s6rA1 ASP 185 HB3 -0.13 -0.00 0.11 -0.04 2.70 2.63 1s6rA1 HIS 186 H -0.22 0.06 -0.54 -0.55 8.41 7.17 1s6rA1 HIS 186 HA -0.46 0.20 0.62 -0.75 4.63 4.24 1s6rA1 HIS 186 HB2 -0.07 -0.08 -0.05 -0.04 3.26 3.02 1s6rA1 HIS 186 HB3 0.06 -0.00 0.16 -0.04 3.20 3.37 1s6rA1 HIS 186 HD2 0.42 -0.00 0.03 -0.04 6.97 7.37 1s6rA1 HIS 186 HE1 0.07 -0.02 -0.06 -0.04 7.75 7.70 1s6rA1 THR 187 H -0.74 0.32 -0.04 -0.55 8.28 7.26 1s6rA1 THR 187 HA -0.44 0.22 0.98 -0.75 4.39 4.39 1s6rA1 THR 187 HB -0.42 0.13 0.10 -0.04 4.32 4.08 1s6rA1 THR 187 HG23 -0.52 -0.01 -0.22 -0.04 1.22 0.43 1s6rA1 TRP 188 H -0.18 0.90 0.32 -0.55 7.97 8.46 1s6rA1 TRP 188 HA -0.16 0.15 0.96 -0.75 4.62 4.82 1s6rA1 TRP 188 HB2 -0.21 0.05 -0.11 -0.04 3.23 2.92 1s6rA1 TRP 188 HB3 -0.16 -0.11 -0.52 -0.04 3.23 2.40 1s6rA1 TRP 188 HD1 -0.11 0.04 -0.21 -0.04 7.22 6.90 1s6rA1 TRP 188 HE1 0.05 0.03 -0.10 -0.04 10.20 10.14 1s6rA1 TRP 188 HE3 -0.12 -0.08 -0.07 -0.04 7.59 7.27 1s6rA1 TRP 188 HZ2 -0.24 0.04 -0.02 -0.04 7.44 7.18 1s6rA1 TRP 188 HZ3 -0.11 -0.04 -0.02 -0.04 7.13 6.92 1s6rA1 TRP 188 HH2 -0.16 -0.01 -0.03 -0.04 7.19 6.95 1s6rA1 ILE 189 H 0.07 0.17 0.08 -0.55 8.25 8.03 1s6rA1 ILE 189 HA -0.05 0.14 0.63 -0.75 4.18 4.14 1s6rA1 ILE 189 HB -0.00 0.02 0.09 -0.04 1.89 1.96 1s6rA1 ILE 189 HG12 -0.05 -0.04 -0.02 -0.04 1.49 1.34 1s6rA1 ILE 189 HG13 -0.09 0.06 -0.10 -0.04 1.21 1.03 1s6rA1 ILE 189 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.67 1s6rA1 ILE 189 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.84 1s6rA1 ASN 190 H 0.10 0.07 -0.03 -0.55 8.53 8.13 1s6rA1 ASN 190 HA -0.05 0.19 0.68 -0.75 4.76 4.82 1s6rA1 ASN 190 HB2 -0.00 -0.04 0.07 -0.04 2.88 2.86 1s6rA1 ASN 190 HB3 -0.06 0.08 -0.06 -0.04 2.79 2.71 1s6rA1 ASN 190 HD21 -0.03 -0.06 -0.09 -0.04 7.03 6.81 1s6rA1 ASN 190 HD22 -0.04 0.11 0.04 -0.04 7.74 7.81 1s6rA1 VAL 191 H -0.18 0.18 -0.11 -0.55 8.24 7.58 1s6rA1 VAL 191 HA -0.94 0.08 0.33 -0.75 4.13 2.85 1s6rA1 VAL 191 HB -0.44 0.01 -0.04 -0.04 2.12 1.61 1s6rA1 VAL 191 HG13 -0.15 -0.00 -0.10 -0.04 0.97 0.68 1s6rA1 VAL 191 HG23 -0.64 0.05 -0.24 -0.04 0.95 0.08 1s6rA1 PRO 192 HA -0.30 0.11 0.49 -0.51 4.44 4.24 1s6rA1 PRO 192 HB2 -0.44 -0.17 -0.02 -0.04 2.28 1.62 1s6rA1 PRO 192 HB3 -0.30 0.06 0.12 -0.04 2.02 1.85 1s6rA1 PRO 192 HG2 -1.21 0.08 0.04 -0.04 2.03 0.90 1s6rA1 PRO 192 HG3 -0.73 0.11 0.08 -0.04 2.03 1.45 1s6rA1 PRO 192 HD2 -1.83 0.06 0.12 -0.04 3.68 1.99 1s6rA1 PRO 192 HD3 -2.18 0.22 0.19 -0.04 3.65 1.84 1s6rA1 LYS 193 H -0.17 0.19 0.16 -0.55 8.42 8.05 1s6rA1 LYS 193 HA -0.14 0.14 0.43 -0.75 4.32 4.00 1s6rA1 LYS 193 HB2 -0.09 0.03 0.15 -0.04 1.87 1.92 1s6rA1 LYS 193 HB3 -0.10 -0.02 0.09 -0.04 1.79 1.72 1s6rA1 LYS 193 HG2 -0.06 0.02 0.01 -0.04 1.46 1.39 1s6rA1 LYS 193 HG3 -0.07 0.02 -0.09 -0.04 1.46 1.27 1s6rA1 LYS 193 HD2 -0.07 0.01 0.04 -0.04 1.69 1.63 1s6rA1 LYS 193 HD3 -0.09 -0.00 0.10 -0.04 1.68 1.65 1s6rA1 LYS 193 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 1s6rA1 LYS 193 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.93 1s6rA1 ALA 194 H -0.17 0.07 -0.18 -0.55 8.40 7.57 1s6rA1 ALA 194 HA -0.11 0.11 0.32 -0.75 4.34 3.90 1s6rA1 ALA 194 HB3 -0.10 0.02 0.04 -0.04 1.41 1.32 1s6rA1 GLU 195 H -0.31 0.22 -0.71 -0.55 8.60 7.25 1s6rA1 GLU 195 HA -0.36 0.18 0.69 -0.75 4.29 4.05 1s6rA1 GLU 195 HB2 -0.71 0.00 0.03 -0.04 2.09 1.37 1s6rA1 GLU 195 HB3 -0.49 0.02 -0.08 -0.04 1.99 1.39 1s6rA1 GLU 195 HG2 -0.17 -0.07 -0.15 -0.04 2.34 1.91 1s6rA1 GLU 195 HG3 -0.34 0.03 -0.04 -0.04 2.34 1.96 1s6rA1 GLU 196 H -0.23 0.34 -0.16 -0.55 8.60 8.00 1s6rA1 GLU 196 HA -0.10 0.00 0.23 -0.75 4.29 3.67 1s6rA1 GLU 196 HB2 -0.08 -0.02 0.05 -0.04 2.09 1.99 1s6rA1 GLU 196 HB3 -0.14 0.06 0.14 -0.04 1.99 2.01 1s6rA1 GLU 196 HG2 -0.08 0.08 0.03 -0.04 2.34 2.33 1s6rA1 GLU 196 HG3 -0.07 0.05 -0.42 -0.04 2.34 1.87 1s6rA1 ALA 197 H -0.14 0.14 -0.54 -0.55 8.40 7.30 1s6rA1 ALA 197 HA -0.01 0.05 0.35 -0.75 4.34 3.98 1s6rA1 ALA 197 HB3 -0.05 0.00 -0.01 -0.04 1.41 1.30 1s6rA1 HIS 198 H -0.09 0.66 -0.27 -0.55 8.41 8.17 1s6rA1 HIS 198 HA 0.03 0.05 0.49 -0.75 4.63 4.43 1s6rA1 HIS 198 HB2 0.04 0.11 0.03 -0.04 3.26 3.41 1s6rA1 HIS 198 HB3 0.06 0.01 0.09 -0.04 3.20 3.32 1s6rA1 HIS 198 HD2 0.02 0.02 -0.31 -0.04 6.97 6.65 1s6rA1 HIS 198 HE1 0.07 -0.03 -0.01 -0.04 7.75 7.73 1s6rA1 TYR 199 H 0.09 0.71 -0.34 -0.55 8.29 8.21 1s6rA1 TYR 199 HA -0.08 0.04 0.75 -0.75 4.56 4.52 1s6rA1 TYR 199 HB2 -0.16 -0.14 0.05 -0.04 3.06 2.77 1s6rA1 TYR 199 HB3 -0.23 0.06 0.14 -0.04 2.98 2.91 1s6rA1 TYR 199 HD2 -0.18 0.00 0.05 -0.04 7.15 6.98 1s6rA1 TYR 199 HE2 -0.23 -0.08 -0.07 -0.04 6.85 6.43 1s6rA1 ALA 200 H 0.21 0.43 0.27 -0.55 8.40 8.76 1s6rA1 ALA 200 HA -0.05 0.11 0.57 -0.75 4.34 4.22 1s6rA1 ALA 200 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 1s6rA1 TRP 201 H 0.15 0.43 0.29 -0.55 7.97 8.29 1s6rA1 TRP 201 HA -0.22 0.11 0.91 -0.75 4.62 4.66 1s6rA1 TRP 201 HB2 -0.16 -0.02 0.20 -0.04 3.23 3.20 1s6rA1 TRP 201 HB3 -0.70 0.07 0.02 -0.04 3.23 2.58 1s6rA1 TRP 201 HD1 -0.02 -0.05 -0.02 -0.04 7.22 7.09 1s6rA1 TRP 201 HE1 -0.06 -0.01 -0.06 -0.04 10.20 10.02 1s6rA1 TRP 201 HE3 -0.24 0.12 -0.22 -0.04 7.59 7.21 1s6rA1 TRP 201 HZ2 -0.08 -0.03 -0.05 -0.04 7.44 7.24 1s6rA1 TRP 201 HZ3 -0.11 -0.11 -0.17 -0.04 7.13 6.70 1s6rA1 TRP 201 HH2 -0.09 -0.04 -0.05 -0.04 7.19 6.98 1s6rA1 GLY 202 H -0.00 0.41 0.32 -0.55 8.43 8.61 1s6rA1 GLY 202 HA2 -0.70 0.26 0.73 -0.51 4.01 3.80 1s6rA1 GLY 202 HA3 -0.37 -0.25 0.27 -0.51 4.01 3.15 1s6rA1 TYR 203 H -0.01 0.48 0.27 -0.55 8.29 8.49 1s6rA1 TYR 203 HA -0.01 0.16 1.10 -0.75 4.56 5.06 1s6rA1 TYR 203 HB2 -0.03 0.10 0.30 -0.04 3.06 3.39 1s6rA1 TYR 203 HB3 -0.02 0.03 0.03 -0.04 2.98 2.97 1s6rA1 TYR 203 HD2 -0.06 0.20 0.01 -0.04 7.15 7.26 1s6rA1 TYR 203 HE2 -0.04 0.03 0.07 -0.04 6.85 6.88 1s6rA1 ARG 204 H 0.05 0.52 0.11 -0.55 8.46 8.58 1s6rA1 ARG 204 HA 0.06 0.21 0.75 -0.75 4.34 4.60 1s6rA1 ARG 204 HB2 0.03 -0.00 -0.06 -0.04 1.90 1.83 1s6rA1 ARG 204 HB3 0.02 -0.07 0.11 -0.04 1.80 1.83 1s6rA1 ARG 204 HG2 0.02 -0.05 0.06 -0.04 1.67 1.67 1s6rA1 ARG 204 HG3 0.03 0.02 0.12 -0.04 1.67 1.79 1s6rA1 ARG 204 HD2 0.04 0.00 0.09 -0.04 3.22 3.31 1s6rA1 ARG 204 HD3 0.04 0.38 0.11 -0.04 3.22 3.72 1s6rA1 ASP 205 H 0.02 0.11 0.10 -0.55 8.40 8.09 1s6rA1 ASP 205 HA 0.02 0.16 0.45 -0.75 4.63 4.51 1s6rA1 ASP 205 HB2 0.01 -0.05 0.23 -0.04 2.71 2.86 1s6rA1 ASP 205 HB3 0.01 0.02 0.28 -0.04 2.70 2.96 1s6rA1 GLY 206 H 0.04 0.84 0.21 -0.55 8.43 8.97 1s6rA1 GLY 206 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 1s6rA1 GLY 206 HA3 0.01 0.05 0.58 -0.51 4.01 4.14 1s6rA1 LYS 207 H 0.02 0.16 -1.03 -0.55 8.42 7.02 1s6rA1 LYS 207 HA -0.01 0.09 0.36 -0.75 4.32 4.00 1s6rA1 LYS 207 HB2 -0.01 -0.10 -0.07 -0.04 1.87 1.66 1s6rA1 LYS 207 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 1s6rA1 LYS 207 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.40 1s6rA1 LYS 207 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.39 1s6rA1 LYS 207 HD2 -0.01 0.02 0.09 -0.04 1.69 1.75 1s6rA1 LYS 207 HD3 0.00 0.15 0.06 -0.04 1.68 1.84 1s6rA1 LYS 207 HE2 -0.00 -0.07 0.05 -0.04 2.99 2.92 1s6rA1 LYS 207 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1s6rA1 ALA 208 H -0.14 0.14 0.16 -0.55 8.40 8.00 1s6rA1 ALA 208 HA -0.27 0.35 1.05 -0.75 4.34 4.71 1s6rA1 ALA 208 HB3 -0.49 -0.00 0.09 -0.04 1.41 0.97 1s6rA1 VAL 209 H -0.06 0.59 0.26 -0.55 8.24 8.48 1s6rA1 VAL 209 HA 0.18 0.22 0.99 -0.75 4.13 4.78 1s6rA1 VAL 209 HB 0.10 0.01 0.07 -0.04 2.12 2.26 1s6rA1 VAL 209 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 1s6rA1 VAL 209 HG23 0.04 -0.03 -0.26 -0.04 0.95 0.66 1s6rA1 ARG 210 H 0.17 0.29 0.20 -0.55 8.46 8.57 1s6rA1 ARG 210 HA 0.20 0.04 0.65 -0.75 4.34 4.48 1s6rA1 ARG 210 HB2 -0.06 0.00 -0.01 -0.04 1.90 1.78 1s6rA1 ARG 210 HB3 -0.09 0.05 0.10 -0.04 1.80 1.82 1s6rA1 ARG 210 HG2 -0.46 0.02 0.13 -0.04 1.67 1.31 1s6rA1 ARG 210 HG3 -0.25 0.04 -0.13 -0.04 1.67 1.29 1s6rA1 ARG 210 HD2 -2.09 -0.05 -0.09 -0.04 3.22 0.95 1s6rA1 ARG 210 HD3 -0.89 -0.04 -0.03 -0.04 3.22 2.22 1s6rA1 VAL 211 H 0.12 0.14 0.14 -0.55 8.24 8.09 1s6rA1 VAL 211 HA 0.09 -0.03 0.51 -0.75 4.13 3.94 1s6rA1 VAL 211 HB 0.10 -0.06 0.17 -0.04 2.12 2.29 1s6rA1 VAL 211 HG13 0.09 0.03 -0.14 -0.04 0.97 0.91 1s6rA1 VAL 211 HG23 0.20 0.04 0.05 -0.04 0.95 1.20 1s6rA1 SER 212 H 0.09 0.14 0.24 -0.55 8.46 8.38 1s6rA1 SER 212 HA 0.06 0.19 0.90 -0.75 4.49 4.88 1s6rA1 SER 212 HB2 0.05 0.09 -0.00 -0.04 3.95 4.05 1s6rA1 SER 212 HB3 0.05 0.01 0.07 -0.04 3.93 4.02 1s6rA1 PRO 213 HA 0.03 -0.01 0.31 -0.51 4.44 4.27 1s6rA1 PRO 213 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 1s6rA1 PRO 213 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1s6rA1 PRO 213 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 1s6rA1 PRO 213 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1s6rA1 PRO 213 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 1s6rA1 PRO 213 HD3 0.03 0.17 0.20 -0.04 3.65 4.01 1s6rA1 GLY 214 H -0.00 0.11 0.16 -0.55 8.43 8.15 1s6rA1 GLY 214 HA2 0.01 0.07 0.40 -0.51 4.01 3.99 1s6rA1 GLY 214 HA3 0.06 0.17 0.38 -0.51 4.01 4.11 1s6rA1 MET 215 H -0.01 0.27 0.08 -0.55 8.47 8.26 1s6rA1 MET 215 HA -0.05 -0.07 0.27 -0.75 4.52 3.92 1s6rA1 MET 215 HB2 -0.02 0.08 -0.02 -0.04 2.15 2.15 1s6rA1 MET 215 HB3 -0.00 -0.01 -0.09 -0.04 2.03 1.89 1s6rA1 MET 215 HG2 -0.01 0.11 -0.04 -0.04 2.63 2.65 1s6rA1 MET 215 HG3 -0.00 -0.00 -0.27 -0.04 2.56 2.24 1s6rA1 MET 215 HE3 0.01 -0.01 -0.17 -0.04 2.10 1.89 1s6rA1 LEU 216 H -0.10 0.09 0.13 -0.55 8.37 7.94 1s6rA1 LEU 216 HA -0.19 -0.04 0.30 -0.75 4.35 3.67 1s6rA1 LEU 216 HB2 -0.02 0.16 -0.59 -0.04 1.64 1.15 1s6rA1 LEU 216 HB3 -0.07 0.01 0.14 -0.04 1.64 1.68 1s6rA1 LEU 216 HG -0.08 0.02 -0.27 -0.04 1.64 1.27 1s6rA1 LEU 216 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.72 1s6rA1 LEU 216 HD23 0.14 0.02 -0.16 -0.04 0.89 0.85 1s6rA1 ASP 217 H -0.21 0.15 -0.17 -0.55 8.40 7.63 1s6rA1 ASP 217 HA -0.82 0.18 0.40 -0.75 4.63 3.63 1s6rA1 ASP 217 HB2 -0.67 0.01 -0.09 -0.04 2.71 1.91 1s6rA1 ASP 217 HB3 -0.31 0.19 0.05 -0.04 2.70 2.59 1s6rA1 ALA 218 H -0.26 0.13 0.02 -0.55 8.40 7.74 1s6rA1 ALA 218 HA -0.17 0.01 0.45 -0.75 4.34 3.87 1s6rA1 ALA 218 HB3 -0.15 0.02 0.02 -0.04 1.41 1.26 1s6rA1 GLN 219 H -0.42 0.01 -0.50 -0.55 8.47 7.01 1s6rA1 GLN 219 HA -0.25 0.09 0.35 -0.75 4.36 3.80 1s6rA1 GLN 219 HB2 -0.26 0.05 0.01 -0.04 2.15 1.91 1s6rA1 GLN 219 HB3 -0.17 0.12 0.12 -0.04 2.02 2.05 1s6rA1 GLN 219 HG2 -0.42 0.11 -0.03 -0.04 2.40 2.02 1s6rA1 GLN 219 HG3 -1.44 0.02 -0.10 -0.04 2.39 0.84 1s6rA1 GLN 219 HE21 -0.40 -0.08 -0.03 -0.04 6.97 6.42 1s6rA1 GLN 219 HE22 -0.66 0.12 -0.10 -0.04 7.69 7.00 1s6rA1 ALA 220 H -0.28 0.40 -0.36 -0.55 8.40 7.61 1s6rA1 ALA 220 HA 0.03 0.23 1.02 -0.75 4.34 4.86 1s6rA1 ALA 220 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1s6rA1 TYR 221 H -0.47 0.82 0.26 -0.55 8.29 8.35 1s6rA1 TYR 221 HA 0.01 0.52 0.50 -0.75 4.56 4.83 1s6rA1 TYR 221 HB2 0.02 -0.12 0.14 -0.04 3.06 3.05 1s6rA1 TYR 221 HB3 0.03 0.06 -0.26 -0.04 2.98 2.78 1s6rA1 TYR 221 HD2 0.00 -0.00 -0.18 -0.04 7.15 6.93 1s6rA1 TYR 221 HE2 -0.01 0.05 -0.05 -0.04 6.85 6.81 1s6rA1 GLY 222 H -0.19 0.24 0.08 -0.55 8.43 8.01 1s6rA1 GLY 222 HA2 -0.11 0.03 0.31 -0.51 4.01 3.73 1s6rA1 GLY 222 HA3 -0.13 -0.12 0.35 -0.51 4.01 3.60 1s6rA1 VAL 223 H -0.13 0.09 -0.00 -0.55 8.24 7.65 1s6rA1 VAL 223 HA -0.19 0.07 0.15 -0.75 4.13 3.40 1s6rA1 VAL 223 HB -0.30 -0.06 -0.04 -0.04 2.12 1.68 1s6rA1 VAL 223 HG13 -0.56 -0.01 -0.38 -0.04 0.97 -0.03 1s6rA1 VAL 223 HG23 -0.61 0.01 -0.07 -0.04 0.95 0.24 1s6rA1 LYS 224 H -0.14 0.65 0.32 -0.55 8.42 8.71 1s6rA1 LYS 224 HA -0.13 0.13 0.93 -0.75 4.32 4.49 1s6rA1 LYS 224 HB2 -0.11 -0.08 0.06 -0.04 1.87 1.70 1s6rA1 LYS 224 HB3 -0.30 0.03 -0.04 -0.04 1.79 1.44 1s6rA1 LYS 224 HG2 -0.33 -0.09 -0.06 -0.04 1.46 0.94 1s6rA1 LYS 224 HG3 -0.16 0.06 -0.07 -0.04 1.46 1.25 1s6rA1 LYS 224 HD2 -0.09 0.16 -0.14 -0.04 1.69 1.57 1s6rA1 LYS 224 HD3 -0.11 -0.15 -0.25 -0.04 1.68 1.13 1s6rA1 LYS 224 HE2 -0.06 -0.12 -0.03 -0.04 2.99 2.74 1s6rA1 LYS 224 HE3 -0.03 0.09 0.05 -0.04 2.99 3.05 1s6rA1 THR 225 H -0.02 0.47 0.23 -0.55 8.28 8.41 1s6rA1 THR 225 HA 0.02 0.28 0.73 -0.75 4.39 4.67 1s6rA1 THR 225 HB -0.18 -0.04 0.00 -0.04 4.32 4.07 1s6rA1 THR 225 HG23 -0.07 -0.02 -0.31 -0.04 1.22 0.77 1s6rA1 ASN 226 H 0.05 0.10 0.10 -0.55 8.53 8.23 1s6rA1 ASN 226 HA 0.21 0.40 0.92 -0.75 4.76 5.53 1s6rA1 ASN 226 HB2 0.04 0.19 -0.02 -0.04 2.88 3.06 1s6rA1 ASN 226 HB3 0.09 0.18 -0.39 -0.04 2.79 2.63 1s6rA1 ASN 226 HD21 -0.14 -0.09 0.01 -0.04 7.03 6.77 1s6rA1 ASN 226 HD22 -0.02 0.25 0.07 -0.04 7.74 8.00 1s6rA1 VAL 227 H 0.08 0.33 0.14 -0.55 8.24 8.24 1s6rA1 VAL 227 HA 0.06 0.06 0.23 -0.75 4.13 3.73 1s6rA1 VAL 227 HB 0.03 0.06 0.03 -0.04 2.12 2.19 1s6rA1 VAL 227 HG13 -0.10 0.03 -0.00 -0.04 0.97 0.86 1s6rA1 VAL 227 HG23 0.13 0.01 -0.29 -0.04 0.95 0.75 1s6rA1 GLN 228 H -0.15 0.31 -0.06 -0.55 8.47 8.03 1s6rA1 GLN 228 HA -0.16 0.07 0.35 -0.75 4.36 3.87 1s6rA1 GLN 228 HB2 -0.15 -0.03 0.05 -0.04 2.15 1.98 1s6rA1 GLN 228 HB3 -0.13 0.06 -0.05 -0.04 2.02 1.86 1s6rA1 GLN 228 HG2 -1.01 0.02 0.02 -0.04 2.40 1.38 1s6rA1 GLN 228 HG3 -0.44 -0.02 0.03 -0.04 2.39 1.92 1s6rA1 GLN 228 HE21 -0.14 0.02 -0.03 -0.04 6.97 6.78 1s6rA1 GLN 228 HE22 -0.33 0.01 -0.01 -0.04 7.69 7.32 1s6rA1 ASP 229 H -0.01 0.12 -0.23 -0.55 8.40 7.74 1s6rA1 ASP 229 HA 0.06 0.09 0.35 -0.75 4.63 4.38 1s6rA1 ASP 229 HB2 0.00 -0.01 0.01 -0.04 2.71 2.67 1s6rA1 ASP 229 HB3 0.02 0.04 -0.14 -0.04 2.70 2.57 1s6rA1 MET 230 H 0.10 0.42 -0.36 -0.55 8.47 8.07 1s6rA1 MET 230 HA 0.27 -0.01 0.28 -0.75 4.52 4.31 1s6rA1 MET 230 HB2 0.12 0.07 -0.02 -0.04 2.15 2.27 1s6rA1 MET 230 HB3 0.15 0.03 -0.13 -0.04 2.03 2.03 1s6rA1 MET 230 HG2 0.14 -0.01 -0.17 -0.04 2.63 2.54 1s6rA1 MET 230 HG3 0.20 0.01 -0.11 -0.04 2.56 2.61 1s6rA1 MET 230 HE3 0.39 0.01 -0.15 -0.04 2.10 2.31 1s6rA1 ALA 231 H 0.16 0.50 -0.28 -0.55 8.40 8.24 1s6rA1 ALA 231 HA 0.07 0.02 0.33 -0.75 4.34 4.01 1s6rA1 ALA 231 HB3 0.19 0.01 0.01 -0.04 1.41 1.57 1s6rA1 ASN 232 H 0.12 0.41 -0.09 -0.55 8.53 8.43 1s6rA1 ASN 232 HA 0.02 0.03 0.45 -0.75 4.76 4.51 1s6rA1 ASN 232 HB2 0.10 0.01 0.11 -0.04 2.88 3.06 1s6rA1 ASN 232 HB3 0.07 0.08 -0.03 -0.04 2.79 2.87 1s6rA1 ASN 232 HD21 0.07 -0.07 -0.07 -0.04 7.03 6.92 1s6rA1 ASN 232 HD22 0.08 0.07 -0.12 -0.04 7.74 7.73 1s6rA1 TRP 233 H 0.30 0.70 -0.16 -0.55 7.97 8.26 1s6rA1 TRP 233 HA -0.01 0.01 0.28 -0.75 4.62 4.14 1s6rA1 TRP 233 HB2 0.11 -0.05 -0.02 -0.04 3.23 3.23 1s6rA1 TRP 233 HB3 0.06 0.12 0.08 -0.04 3.23 3.46 1s6rA1 TRP 233 HD1 0.10 -0.00 -0.16 -0.04 7.22 7.12 1s6rA1 TRP 233 HE1 -0.22 -0.00 -0.18 -0.04 10.20 9.76 1s6rA1 TRP 233 HE3 -0.02 0.02 -0.08 -0.04 7.59 7.47 1s6rA1 TRP 233 HZ2 -0.42 0.04 -0.36 -0.04 7.44 6.67 1s6rA1 TRP 233 HZ3 -0.05 0.02 -0.12 -0.04 7.13 6.93 1s6rA1 TRP 233 HH2 -0.14 0.00 -0.12 -0.04 7.19 6.89 1s6rA1 VAL 234 H 0.07 0.58 -0.24 -0.55 8.24 8.10 1s6rA1 VAL 234 HA -0.59 0.00 0.27 -0.75 4.13 3.05 1s6rA1 VAL 234 HB -0.12 0.11 0.06 -0.04 2.12 2.13 1s6rA1 VAL 234 HG13 -0.51 -0.02 -0.29 -0.04 0.97 0.11 1s6rA1 VAL 234 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 1s6rA1 MET 235 H -0.16 0.51 -0.27 -0.55 8.47 8.01 1s6rA1 MET 235 HA -0.29 -0.03 0.23 -0.75 4.52 3.67 1s6rA1 MET 235 HB2 -0.10 0.10 0.13 -0.04 2.15 2.25 1s6rA1 MET 235 HB3 -0.12 -0.00 -0.06 -0.04 2.03 1.80 1s6rA1 MET 235 HG2 -0.15 -0.04 -0.05 -0.04 2.63 2.34 1s6rA1 MET 235 HG3 -0.13 0.00 -0.09 -0.04 2.56 2.31 1s6rA1 MET 235 HE3 -0.07 -0.00 -0.18 -0.04 2.10 1.81 1s6rA1 ALA 236 H -0.21 0.54 -0.31 -0.55 8.40 7.86 1s6rA1 ALA 236 HA -0.16 0.05 0.23 -0.75 4.34 3.71 1s6rA1 ALA 236 HB3 -0.13 0.00 -0.00 -0.04 1.41 1.24 1s6rA1 ASN 237 H -0.57 0.40 -0.46 -0.55 8.53 7.35 1s6rA1 ASN 237 HA -0.43 0.06 0.46 -0.75 4.76 4.10 1s6rA1 ASN 237 HB2 -0.94 0.11 0.05 -0.04 2.88 2.05 1s6rA1 ASN 237 HB3 -0.78 -0.03 -0.07 -0.04 2.79 1.87 1s6rA1 ASN 237 HD21 -3.29 -0.18 -0.14 -0.04 7.03 3.38 1s6rA1 ASN 237 HD22 -1.26 0.80 0.04 -0.04 7.74 7.29 1s6rA1 MET 238 H -0.55 0.35 -0.17 -0.55 8.47 7.54 1s6rA1 MET 238 HA -0.17 0.08 0.51 -0.75 4.52 4.18 1s6rA1 MET 238 HB2 -0.60 -0.03 -0.08 -0.04 2.15 1.39 1s6rA1 MET 238 HB3 -0.58 0.12 -0.00 -0.04 2.03 1.53 1s6rA1 MET 238 HG2 -0.20 0.02 -0.32 -0.04 2.63 2.09 1s6rA1 MET 238 HG3 -0.13 -0.01 -0.17 -0.04 2.56 2.21 1s6rA1 MET 238 HE3 -0.15 -0.01 -0.48 -0.04 2.10 1.42 1s6rA1 ALA 239 H -0.24 0.51 -0.18 -0.55 8.40 7.95 1s6rA1 ALA 239 HA -0.12 0.15 0.79 -0.75 4.34 4.41 1s6rA1 ALA 239 HB3 -0.11 -0.01 0.08 -0.04 1.41 1.32 1s6rA1 PRO 240 HA -0.12 0.26 0.38 -0.51 4.44 4.45 1s6rA1 PRO 240 HB2 -0.08 -0.02 -0.04 -0.04 2.28 2.09 1s6rA1 PRO 240 HB3 -0.14 0.16 0.05 -0.04 2.02 2.04 1s6rA1 PRO 240 HG2 -0.08 -0.08 -0.05 -0.04 2.03 1.78 1s6rA1 PRO 240 HG3 -0.11 0.13 -0.09 -0.04 2.03 1.92 1s6rA1 PRO 240 HD2 -0.11 0.08 -0.03 -0.04 3.68 3.58 1s6rA1 PRO 240 HD3 -0.16 0.26 -0.78 -0.04 3.65 2.93 1s6rA1 GLU 241 H -0.07 0.14 -0.25 -0.55 8.60 7.88 1s6rA1 GLU 241 HA -0.05 0.06 0.35 -0.75 4.29 3.90 1s6rA1 GLU 241 HB2 -0.04 -0.01 0.03 -0.04 2.09 2.03 1s6rA1 GLU 241 HB3 -0.05 0.01 0.06 -0.04 1.99 1.96 1s6rA1 GLU 241 HG2 -0.05 0.04 -0.19 -0.04 2.34 2.10 1s6rA1 GLU 241 HG3 -0.04 -0.03 -0.14 -0.04 2.34 2.09 1s6rA1 ASN 242 H -0.06 0.24 -0.50 -0.55 8.53 7.66 1s6rA1 ASN 242 HA -0.04 0.03 0.33 -0.75 4.76 4.33 1s6rA1 ASN 242 HB2 -0.06 0.17 -0.01 -0.04 2.88 2.94 1s6rA1 ASN 242 HB3 -0.05 -0.07 0.10 -0.04 2.79 2.73 1s6rA1 ASN 242 HD21 -0.06 -0.07 -0.01 -0.04 7.03 6.85 1s6rA1 ASN 242 HD22 -0.08 0.10 0.02 -0.04 7.74 7.74 1s6rA1 VAL 243 H -0.05 0.66 -0.47 -0.55 8.24 7.83 1s6rA1 VAL 243 HA -0.03 0.01 0.66 -0.75 4.13 4.02 1s6rA1 VAL 243 HB -0.04 0.29 0.18 -0.04 2.12 2.51 1s6rA1 VAL 243 HG13 -0.01 -0.07 -0.17 -0.04 0.97 0.68 1s6rA1 VAL 243 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.83 1s6rA1 ALA 244 H -0.01 0.14 0.15 -0.55 8.40 8.13 1s6rA1 ALA 244 HA -0.01 0.09 0.30 -0.75 4.34 3.96 1s6rA1 ALA 244 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1s6rA1 ASP 245 H -0.00 0.05 -0.08 -0.55 8.40 7.82 1s6rA1 ASP 245 HA -0.00 0.05 0.42 -0.75 4.63 4.35 1s6rA1 ASP 245 HB2 0.01 0.00 -0.01 -0.04 2.71 2.67 1s6rA1 ASP 245 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 1s6rA1 ALA 246 H -0.00 0.11 0.20 -0.55 8.40 8.15 1s6rA1 ALA 246 HA -0.00 0.20 0.37 -0.75 4.34 4.15 1s6rA1 ALA 246 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1s6rA1 SER 247 H 0.00 0.08 0.02 -0.55 8.46 8.02 1s6rA1 SER 247 HA 0.01 0.11 0.35 -0.75 4.49 4.21 1s6rA1 SER 247 HB2 0.01 0.15 0.03 -0.04 3.95 4.10 1s6rA1 SER 247 HB3 0.01 0.06 0.03 -0.04 3.93 4.00 1s6rA1 LEU 248 H 0.01 0.04 -0.28 -0.55 8.37 7.60 1s6rA1 LEU 248 HA 0.04 0.04 0.36 -0.75 4.35 4.03 1s6rA1 LEU 248 HB2 0.02 -0.09 0.05 -0.04 1.64 1.58 1s6rA1 LEU 248 HB3 0.02 0.10 -0.05 -0.04 1.64 1.66 1s6rA1 LEU 248 HG 0.05 0.19 0.10 -0.04 1.64 1.94 1s6rA1 LEU 248 HD13 0.09 -0.00 -0.05 -0.04 0.93 0.93 1s6rA1 LEU 248 HD23 0.09 -0.04 -0.00 -0.04 0.89 0.90 1s6rA1 LYS 249 H 0.00 0.44 -0.20 -0.55 8.42 8.11 1s6rA1 LYS 249 HA -0.02 0.05 0.35 -0.75 4.32 3.95 1s6rA1 LYS 249 HB2 -0.01 0.27 0.11 -0.04 1.87 2.19 1s6rA1 LYS 249 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.81 1s6rA1 LYS 249 HG2 -0.03 -0.12 -0.13 -0.04 1.46 1.13 1s6rA1 LYS 249 HG3 -0.04 0.23 0.04 -0.04 1.46 1.65 1s6rA1 LYS 249 HD2 -0.02 -0.12 -0.05 -0.04 1.69 1.46 1s6rA1 LYS 249 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1s6rA1 LYS 249 HE2 -0.02 0.24 -0.08 -0.04 2.99 3.09 1s6rA1 LYS 249 HE3 -0.01 -0.17 -0.04 -0.04 2.99 2.72 1s6rA1 GLN 250 H 0.01 0.48 -0.18 -0.55 8.47 8.22 1s6rA1 GLN 250 HA 0.00 0.01 0.55 -0.75 4.36 4.17 1s6rA1 GLN 250 HB2 0.01 0.04 0.13 -0.04 2.15 2.29 1s6rA1 GLN 250 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 1s6rA1 GLN 250 HG2 0.02 0.02 0.02 -0.04 2.40 2.41 1s6rA1 GLN 250 HG3 0.03 -0.04 -0.07 -0.04 2.39 2.27 1s6rA1 GLN 250 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1s6rA1 GLN 250 HE22 0.02 -0.01 0.00 -0.04 7.69 7.66 1s6rA1 GLY 251 H 0.03 0.83 0.04 -0.55 8.43 8.79 1s6rA1 GLY 251 HA2 0.08 -0.10 0.06 -0.51 4.01 3.53 1s6rA1 GLY 251 HA3 0.07 0.01 0.22 -0.51 4.01 3.80 1s6rA1 ILE 252 H 0.02 0.77 -0.16 -0.55 8.25 8.33 1s6rA1 ILE 252 HA 0.04 -0.04 0.41 -0.75 4.18 3.84 1s6rA1 ILE 252 HB -0.05 0.18 0.13 -0.04 1.89 2.11 1s6rA1 ILE 252 HG12 -0.17 0.06 -0.13 -0.04 1.49 1.21 1s6rA1 ILE 252 HG13 -0.03 -0.12 -0.07 -0.04 1.21 0.96 1s6rA1 ILE 252 HG23 -0.16 0.01 -0.07 -0.04 0.93 0.67 1s6rA1 ILE 252 HD13 -0.01 0.12 -0.22 -0.04 0.88 0.73 1s6rA1 ALA 253 H -0.00 0.35 -0.19 -0.55 8.40 8.01 1s6rA1 ALA 253 HA -0.03 0.02 0.44 -0.75 4.34 4.01 1s6rA1 ALA 253 HB3 -0.01 0.03 0.19 -0.04 1.41 1.58 1s6rA1 LEU 254 H 0.05 0.71 0.08 -0.55 8.37 8.66 1s6rA1 LEU 254 HA 0.07 -0.02 0.35 -0.75 4.35 4.00 1s6rA1 LEU 254 HB2 0.13 0.08 0.14 -0.04 1.64 1.94 1s6rA1 LEU 254 HB3 0.18 -0.09 0.04 -0.04 1.64 1.73 1s6rA1 LEU 254 HG 0.06 0.22 -0.08 -0.04 1.64 1.79 1s6rA1 LEU 254 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.94 1s6rA1 LEU 254 HD23 0.05 -0.03 -0.00 -0.04 0.89 0.86 1s6rA1 ALA 255 H 0.14 0.53 -0.24 -0.55 8.40 8.28 1s6rA1 ALA 255 HA 0.27 -0.11 0.53 -0.75 4.34 4.27 1s6rA1 ALA 255 HB3 0.33 0.08 0.07 -0.04 1.41 1.86 1s6rA1 GLN 256 H 0.07 0.51 -0.19 -0.55 8.47 8.31 1s6rA1 GLN 256 HA 0.10 0.04 0.74 -0.75 4.36 4.48 1s6rA1 GLN 256 HB2 -0.09 0.22 0.16 -0.04 2.15 2.41 1s6rA1 GLN 256 HB3 -0.09 -0.11 0.09 -0.04 2.02 1.86 1s6rA1 GLN 256 HG2 -0.23 -0.08 0.01 -0.04 2.40 2.05 1s6rA1 GLN 256 HG3 -0.41 -0.06 -0.08 -0.04 2.39 1.80 1s6rA1 GLN 256 HE21 -0.35 0.47 0.04 -0.04 6.97 7.09 1s6rA1 GLN 256 HE22 -0.47 -0.07 0.00 -0.04 7.69 7.11 1s6rA1 SER 257 H 0.04 0.20 -0.28 -0.55 8.46 7.87 1s6rA1 SER 257 HA -0.12 0.02 0.48 -0.75 4.49 4.11 1s6rA1 SER 257 HB2 -0.24 0.11 0.06 -0.04 3.95 3.84 1s6rA1 SER 257 HB3 -0.39 0.02 -0.09 -0.04 3.93 3.43 1s6rA1 ARG 258 H -0.26 0.66 0.08 -0.55 8.46 8.39 1s6rA1 ARG 258 HA 0.02 0.36 1.03 -0.75 4.34 5.00 1s6rA1 ARG 258 HB2 -0.09 -0.13 0.06 -0.04 1.90 1.70 1s6rA1 ARG 258 HB3 0.10 -0.03 -0.07 -0.04 1.80 1.76 1s6rA1 ARG 258 HG2 -0.04 0.09 -0.35 -0.04 1.67 1.33 1s6rA1 ARG 258 HG3 -0.13 0.05 -0.34 -0.04 1.67 1.21 1s6rA1 ARG 258 HD2 -0.25 0.01 -0.13 -0.04 3.22 2.81 1s6rA1 ARG 258 HD3 -0.52 -0.06 -0.10 -0.04 3.22 2.50 1s6rA1 TYR 259 H 0.25 0.58 0.27 -0.55 8.29 8.84 1s6rA1 TYR 259 HA -0.21 0.18 0.82 -0.75 4.56 4.60 1s6rA1 TYR 259 HB2 -0.12 0.03 0.04 -0.04 3.06 2.96 1s6rA1 TYR 259 HB3 -0.51 -0.08 0.03 -0.04 2.98 2.38 1s6rA1 TYR 259 HD2 -0.05 0.08 -0.01 -0.04 7.15 7.13 1s6rA1 TYR 259 HE2 0.02 0.02 -0.04 -0.04 6.85 6.80 1s6rA1 TRP 260 H 0.35 0.25 0.24 -0.55 7.97 8.26 1s6rA1 TRP 260 HA 0.11 0.14 0.99 -0.75 4.62 5.11 1s6rA1 TRP 260 HB2 0.11 -0.04 -0.07 -0.04 3.23 3.18 1s6rA1 TRP 260 HB3 0.07 0.02 -0.09 -0.04 3.23 3.19 1s6rA1 TRP 260 HD1 0.09 0.03 -0.11 -0.04 7.22 7.20 1s6rA1 TRP 260 HE1 -0.01 -0.02 -0.17 -0.04 10.20 9.95 1s6rA1 TRP 260 HE3 0.05 -0.02 -0.38 -0.04 7.59 7.21 1s6rA1 TRP 260 HZ2 0.03 -0.11 -0.12 -0.04 7.44 7.21 1s6rA1 TRP 260 HZ3 0.05 0.09 -0.04 -0.04 7.13 7.18 1s6rA1 TRP 260 HH2 0.05 -0.01 -0.00 -0.04 7.19 7.19 1s6rA1 ARG 261 H 0.30 0.93 0.35 -0.55 8.46 9.49 1s6rA1 ARG 261 HA -0.04 0.22 1.14 -0.75 4.34 4.90 1s6rA1 ARG 261 HB2 0.12 -0.01 -0.02 -0.04 1.90 1.95 1s6rA1 ARG 261 HB3 0.04 -0.09 0.16 -0.04 1.80 1.87 1s6rA1 ARG 261 HG2 -0.46 0.18 -0.01 -0.04 1.67 1.34 1s6rA1 ARG 261 HG3 -0.77 -0.02 -0.03 -0.04 1.67 0.82 1s6rA1 ARG 261 HD2 -0.06 -0.19 -0.03 -0.04 3.22 2.90 1s6rA1 ARG 261 HD3 -0.17 0.36 0.08 -0.04 3.22 3.45 1s6rA1 ILE 262 H -0.10 0.62 0.00 -0.55 8.25 8.22 1s6rA1 ILE 262 HA -0.02 0.24 0.98 -0.75 4.18 4.62 1s6rA1 ILE 262 HB 0.00 -0.08 0.12 -0.04 1.89 1.89 1s6rA1 ILE 262 HG12 0.02 0.07 -0.08 -0.04 1.49 1.45 1s6rA1 ILE 262 HG13 0.05 0.00 -0.38 -0.04 1.21 0.83 1s6rA1 ILE 262 HG23 -0.03 0.06 0.02 -0.04 0.93 0.94 1s6rA1 ILE 262 HD13 0.13 0.00 -0.21 -0.04 0.88 0.76 1s6rA1 GLY 263 H -0.06 0.20 -0.20 -0.55 8.43 7.81 1s6rA1 GLY 263 HA2 -0.06 0.02 0.32 -0.51 4.01 3.77 1s6rA1 GLY 263 HA3 -0.05 0.00 0.50 -0.51 4.01 3.95 1s6rA1 SER 264 H -0.06 0.18 0.32 -0.55 8.46 8.36 1s6rA1 SER 264 HA -0.05 0.05 0.41 -0.75 4.49 4.14 1s6rA1 SER 264 HB2 -0.02 0.01 -0.03 -0.04 3.95 3.86 1s6rA1 SER 264 HB3 -0.03 -0.06 0.11 -0.04 3.93 3.91 1s6rA1 MET 265 H -0.08 0.30 -0.20 -0.55 8.47 7.94 1s6rA1 MET 265 HA 0.07 0.25 1.02 -0.75 4.52 5.10 1s6rA1 MET 265 HB2 0.14 0.01 0.02 -0.04 2.15 2.29 1s6rA1 MET 265 HB3 0.06 -0.07 -0.06 -0.04 2.03 1.91 1s6rA1 MET 265 HG2 0.02 0.08 -0.01 -0.04 2.63 2.68 1s6rA1 MET 265 HG3 0.06 -0.04 -0.55 -0.04 2.56 1.98 1s6rA1 MET 265 HE3 0.22 -0.01 -0.07 -0.04 2.10 2.20 1s6rA1 TYR 266 H 0.25 0.48 0.33 -0.55 8.29 8.81 1s6rA1 TYR 266 HA 0.15 0.13 1.01 -0.75 4.56 5.09 1s6rA1 TYR 266 HB2 0.10 0.04 0.08 -0.04 3.06 3.24 1s6rA1 TYR 266 HB3 0.10 0.05 -0.02 -0.04 2.98 3.08 1s6rA1 TYR 266 HD2 0.08 0.07 -0.12 -0.04 7.15 7.13 1s6rA1 TYR 266 HE2 0.04 -0.06 -0.08 -0.04 6.85 6.71 1s6rA1 GLN 267 H 0.33 0.44 0.26 -0.55 8.47 8.96 1s6rA1 GLN 267 HA 0.30 0.14 0.87 -0.75 4.36 4.91 1s6rA1 GLN 267 HB2 0.29 -0.04 0.03 -0.04 2.15 2.39 1s6rA1 GLN 267 HB3 0.46 -0.17 0.15 -0.04 2.02 2.43 1s6rA1 GLN 267 HG2 0.27 -0.05 -0.02 -0.04 2.40 2.56 1s6rA1 GLN 267 HG3 0.26 0.24 -0.11 -0.04 2.39 2.74 1s6rA1 GLN 267 HE21 0.43 -0.08 -0.01 -0.04 6.97 7.28 1s6rA1 GLN 267 HE22 0.22 0.48 0.12 -0.04 7.69 8.48 1s6rA1 GLY 268 H 0.30 0.48 0.32 -0.55 8.43 8.98 1s6rA1 GLY 268 HA2 0.41 0.11 0.81 -0.51 4.01 4.84 1s6rA1 GLY 268 HA3 0.31 0.19 0.39 -0.51 4.01 4.38 1s6rA1 LEU 269 H 0.32 0.57 0.35 -0.55 8.37 9.06 1s6rA1 LEU 269 HA 0.02 0.08 0.74 -0.75 4.35 4.44 1s6rA1 LEU 269 HB2 0.23 0.00 0.34 -0.04 1.64 2.18 1s6rA1 LEU 269 HB3 0.15 -0.16 0.17 -0.04 1.64 1.76 1s6rA1 LEU 269 HG -0.04 -0.09 0.03 -0.04 1.64 1.51 1s6rA1 LEU 269 HD13 -0.17 0.03 -0.13 -0.04 0.93 0.62 1s6rA1 LEU 269 HD23 0.16 0.05 -0.12 -0.04 0.89 0.94 1s6rA1 GLY 270 H 0.04 0.27 0.21 -0.55 8.43 8.41 1s6rA1 GLY 270 HA2 0.04 -0.04 0.34 -0.51 4.01 3.85 1s6rA1 GLY 270 HA3 -0.15 0.04 0.48 -0.51 4.01 3.88 1s6rA1 TRP 271 H 0.18 0.53 -0.62 -0.55 7.97 7.50 1s6rA1 TRP 271 HA 0.14 0.05 0.36 -0.75 4.62 4.42 1s6rA1 TRP 271 HB2 0.11 0.15 -0.06 -0.04 3.23 3.38 1s6rA1 TRP 271 HB3 0.08 -0.03 -0.05 -0.04 3.23 3.19 1s6rA1 TRP 271 HD1 0.08 0.13 -0.06 -0.04 7.22 7.33 1s6rA1 TRP 271 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.06 1s6rA1 TRP 271 HE3 0.08 0.06 -0.13 -0.04 7.59 7.55 1s6rA1 TRP 271 HZ2 -0.36 -0.02 -0.15 -0.04 7.44 6.86 1s6rA1 TRP 271 HZ3 0.13 -0.05 -0.25 -0.04 7.13 6.92 1s6rA1 TRP 271 HH2 0.05 -0.06 -0.17 -0.04 7.19 6.97 1s6rA1 GLU 272 H 0.51 0.37 0.37 -0.55 8.60 9.30 1s6rA1 GLU 272 HA 0.32 0.20 0.98 -0.75 4.29 5.04 1s6rA1 GLU 272 HB2 0.42 -0.03 0.13 -0.04 2.09 2.58 1s6rA1 GLU 272 HB3 0.31 -0.05 0.08 -0.04 1.99 2.29 1s6rA1 GLU 272 HG2 0.27 0.13 -0.24 -0.04 2.34 2.46 1s6rA1 GLU 272 HG3 0.21 0.08 0.04 -0.04 2.34 2.63 1s6rA1 MET 273 H 0.29 0.55 0.35 -0.55 8.47 9.10 1s6rA1 MET 273 HA 0.22 0.50 1.31 -0.75 4.52 5.80 1s6rA1 MET 273 HB2 0.17 0.01 -0.03 -0.04 2.15 2.26 1s6rA1 MET 273 HB3 0.10 -0.04 -0.17 -0.04 2.03 1.88 1s6rA1 MET 273 HG2 -0.02 0.04 -0.16 -0.04 2.63 2.45 1s6rA1 MET 273 HG3 0.08 0.00 -0.37 -0.04 2.56 2.23 1s6rA1 MET 273 HE3 0.14 0.06 -0.29 -0.04 2.10 1.96 1s6rA1 LEU 274 H 0.26 0.50 0.33 -0.55 8.37 8.92 1s6rA1 LEU 274 HA 0.25 0.23 0.96 -0.75 4.35 5.03 1s6rA1 LEU 274 HB2 0.11 -0.07 0.08 -0.04 1.64 1.71 1s6rA1 LEU 274 HB3 0.09 0.07 0.09 -0.04 1.64 1.85 1s6rA1 LEU 274 HG 0.09 0.07 -0.11 -0.04 1.64 1.64 1s6rA1 LEU 274 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1s6rA1 LEU 274 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 1s6rA1 ASN 275 H 0.23 0.19 0.14 -0.55 8.53 8.54 1s6rA1 ASN 275 HA 0.14 0.12 0.55 -0.75 4.76 4.81 1s6rA1 ASN 275 HB2 0.11 -0.04 0.06 -0.04 2.88 2.98 1s6rA1 ASN 275 HB3 0.08 0.09 0.02 -0.04 2.79 2.95 1s6rA1 ASN 275 HD21 0.33 0.02 -0.02 -0.04 7.03 7.32 1s6rA1 ASN 275 HD22 0.20 -0.02 0.03 -0.04 7.74 7.91 1s6rA1 TRP 276 H 0.27 0.99 0.30 -0.55 7.97 8.98 1s6rA1 TRP 276 HA 0.08 -0.03 0.64 -0.75 4.62 4.56 1s6rA1 TRP 276 HB2 0.11 0.00 -0.45 -0.04 3.23 2.85 1s6rA1 TRP 276 HB3 0.04 -0.07 -0.28 -0.04 3.23 2.88 1s6rA1 TRP 276 HD1 0.03 -0.02 -0.15 -0.04 7.22 7.04 1s6rA1 TRP 276 HE1 0.04 0.01 -0.06 -0.04 10.20 10.15 1s6rA1 TRP 276 HE3 0.21 0.08 -0.04 -0.04 7.59 7.81 1s6rA1 TRP 276 HZ2 0.04 0.03 -0.01 -0.04 7.44 7.46 1s6rA1 TRP 276 HZ3 0.20 0.06 0.04 -0.04 7.13 7.39 1s6rA1 TRP 276 HH2 -0.03 -0.00 0.01 -0.04 7.19 7.12 1s6rA1 PRO 277 HA -1.85 0.02 0.37 -0.51 4.44 2.46 1s6rA1 PRO 277 HB2 -0.71 -0.01 -0.09 -0.04 2.28 1.43 1s6rA1 PRO 277 HB3 -1.34 0.03 0.06 -0.04 2.02 0.73 1s6rA1 PRO 277 HG2 -0.31 -0.00 0.00 -0.04 2.03 1.68 1s6rA1 PRO 277 HG3 -0.36 0.02 0.05 -0.04 2.03 1.69 1s6rA1 PRO 277 HD2 -0.21 0.09 0.20 -0.04 3.68 3.72 1s6rA1 PRO 277 HD3 -0.36 0.09 0.26 -0.04 3.65 3.60 1s6rA1 VAL 278 H -0.42 0.20 0.15 -0.55 8.24 7.62 1s6rA1 VAL 278 HA -0.09 0.11 0.77 -0.75 4.13 4.18 1s6rA1 VAL 278 HB 0.09 0.45 -0.08 -0.04 2.12 2.55 1s6rA1 VAL 278 HG13 0.15 -0.04 -0.10 -0.04 0.97 0.94 1s6rA1 VAL 278 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.85 1s6rA1 GLU 279 H -0.09 0.17 0.13 -0.55 8.60 8.27 1s6rA1 GLU 279 HA -0.08 0.09 0.50 -0.75 4.29 4.05 1s6rA1 GLU 279 HB2 -0.08 0.10 0.17 -0.04 2.09 2.24 1s6rA1 GLU 279 HB3 -0.11 -0.23 -0.00 -0.04 1.99 1.61 1s6rA1 GLU 279 HG2 -0.07 0.04 0.04 -0.04 2.34 2.30 1s6rA1 GLU 279 HG3 -0.08 -0.05 0.10 -0.04 2.34 2.27 1s6rA1 ALA 280 H -0.32 0.19 0.20 -0.55 8.40 7.94 1s6rA1 ALA 280 HA -0.78 0.14 0.40 -0.75 4.34 3.35 1s6rA1 ALA 280 HB3 -0.82 0.03 0.11 -0.04 1.41 0.68 1s6rA1 ASN 281 H -0.19 0.10 -0.09 -0.55 8.53 7.81 1s6rA1 ASN 281 HA -0.12 0.06 0.31 -0.75 4.76 4.26 1s6rA1 ASN 281 HB2 -0.08 0.03 -0.04 -0.04 2.88 2.74 1s6rA1 ASN 281 HB3 -0.07 0.05 0.04 -0.04 2.79 2.77 1s6rA1 ASN 281 HD21 -0.05 0.03 0.01 -0.04 7.03 6.97 1s6rA1 ASN 281 HD22 -0.05 0.04 0.00 -0.04 7.74 7.69 1s6rA1 THR 282 H -0.14 0.04 -0.53 -0.55 8.28 7.11 1s6rA1 THR 282 HA -0.08 0.04 0.38 -0.75 4.39 3.97 1s6rA1 THR 282 HB -0.12 0.14 0.11 -0.04 4.32 4.41 1s6rA1 THR 282 HG23 -0.06 0.02 -0.04 -0.04 1.22 1.10 1s6rA1 VAL 283 H -0.23 0.38 -0.07 -0.55 8.24 7.77 1s6rA1 VAL 283 HA -0.14 0.06 0.26 -0.75 4.13 3.56 1s6rA1 VAL 283 HB -0.43 0.01 0.12 -0.04 2.12 1.78 1s6rA1 VAL 283 HG13 -0.16 -0.00 -0.26 -0.04 0.97 0.51 1s6rA1 VAL 283 HG23 -0.82 0.01 -0.05 -0.04 0.95 0.05 1s6rA1 VAL 284 H -0.18 0.74 -0.04 -0.55 8.24 8.22 1s6rA1 VAL 284 HA -0.05 -0.01 0.21 -0.75 4.13 3.52 1s6rA1 VAL 284 HB -0.11 0.00 0.01 -0.04 2.12 1.98 1s6rA1 VAL 284 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 1s6rA1 VAL 284 HG23 -0.11 -0.01 -0.12 -0.04 0.95 0.67 1s6rA1 GLU 285 H -0.08 0.57 -0.20 -0.55 8.60 8.35 1s6rA1 GLU 285 HA -0.04 -0.07 0.41 -0.75 4.29 3.83 1s6rA1 GLU 285 HB2 -0.05 -0.04 0.15 -0.04 2.09 2.11 1s6rA1 GLU 285 HB3 -0.05 0.18 0.21 -0.04 1.99 2.28 1s6rA1 GLU 285 HG2 -0.03 0.01 -0.21 -0.04 2.34 2.06 1s6rA1 GLU 285 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.20 1s6rA1 GLY 286 H -0.04 0.59 -0.10 -0.55 8.43 8.34 1s6rA1 GLY 286 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.83 1s6rA1 GLY 286 HA3 -0.00 0.06 0.31 -0.51 4.01 3.86 1s6rA1 SER 287 H -0.01 0.39 -0.68 -0.55 8.46 7.61 1s6rA1 SER 287 HA -0.01 0.13 0.75 -0.75 4.49 4.61 1s6rA1 SER 287 HB2 -0.01 -0.12 0.05 -0.04 3.95 3.83 1s6rA1 SER 287 HB3 0.07 0.08 -0.04 -0.04 3.93 4.00 1s6rA1 ASP 288 H -0.03 0.64 -0.07 -0.55 8.40 8.39 1s6rA1 ASP 288 HA -0.03 0.01 0.69 -0.75 4.63 4.54 1s6rA1 ASP 288 HB2 -0.03 0.05 0.18 -0.04 2.71 2.87 1s6rA1 ASP 288 HB3 -0.02 0.13 0.16 -0.04 2.70 2.93 1s6rA1 SER 289 H -0.03 0.15 0.23 -0.55 8.46 8.27 1s6rA1 SER 289 HA -0.04 0.08 0.35 -0.75 4.49 4.12 1s6rA1 SER 289 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.04 1s6rA1 SER 289 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 1s6rA1 LYS 290 H -0.02 0.06 -0.41 -0.55 8.42 7.49 1s6rA1 LYS 290 HA -0.00 0.15 0.52 -0.75 4.32 4.23 1s6rA1 LYS 290 HB2 -0.00 0.03 0.09 -0.04 1.87 1.94 1s6rA1 LYS 290 HB3 -0.01 -0.09 0.05 -0.04 1.79 1.70 1s6rA1 LYS 290 HG2 -0.01 0.03 -0.25 -0.04 1.46 1.19 1s6rA1 LYS 290 HG3 -0.01 0.05 -0.06 -0.04 1.46 1.40 1s6rA1 LYS 290 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1s6rA1 LYS 290 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 1s6rA1 LYS 290 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1s6rA1 LYS 290 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1s6rA1 VAL 291 H -0.02 0.20 -0.47 -0.55 8.24 7.40 1s6rA1 VAL 291 HA -0.02 0.16 0.82 -0.75 4.13 4.34 1s6rA1 VAL 291 HB -0.03 0.23 0.03 -0.04 2.12 2.31 1s6rA1 VAL 291 HG13 -0.02 -0.02 -0.00 -0.04 0.97 0.88 1s6rA1 VAL 291 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.84 1s6rA1 ALA 292 H -0.04 0.38 0.11 -0.55 8.40 8.30 1s6rA1 ALA 292 HA -0.07 0.13 0.34 -0.75 4.34 3.99 1s6rA1 ALA 292 HB3 -0.12 -0.01 0.03 -0.04 1.41 1.26 1s6rA1 LEU 293 H -0.03 0.18 -0.22 -0.55 8.37 7.76 1s6rA1 LEU 293 HA 0.03 0.12 0.68 -0.75 4.35 4.43 1s6rA1 LEU 293 HB2 0.02 0.05 0.06 -0.04 1.64 1.72 1s6rA1 LEU 293 HB3 0.05 -0.04 0.16 -0.04 1.64 1.77 1s6rA1 LEU 293 HG -0.02 -0.09 0.10 -0.04 1.64 1.59 1s6rA1 LEU 293 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1s6rA1 LEU 293 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1s6rA1 ALA 294 H -0.02 0.45 -0.57 -0.55 8.40 7.71 1s6rA1 ALA 294 HA 0.01 0.10 0.62 -0.75 4.34 4.31 1s6rA1 ALA 294 HB3 -0.02 0.05 -0.05 -0.04 1.41 1.34 1s6rA1 PRO 295 HA -0.19 0.17 0.54 -0.51 4.44 4.45 1s6rA1 PRO 295 HB2 -0.49 -0.01 -0.01 -0.04 2.28 1.73 1s6rA1 PRO 295 HB3 -0.13 -0.02 0.04 -0.04 2.02 1.87 1s6rA1 PRO 295 HG2 -0.00 0.01 0.16 -0.04 2.03 2.15 1s6rA1 PRO 295 HG3 0.16 -0.01 0.09 -0.04 2.03 2.23 1s6rA1 PRO 295 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1s6rA1 PRO 295 HD3 0.06 0.17 0.21 -0.04 3.65 4.05 1s6rA1 LEU 296 H -0.20 0.60 0.34 -0.55 8.37 8.56 1s6rA1 LEU 296 HA -0.16 0.14 0.96 -0.75 4.35 4.55 1s6rA1 LEU 296 HB2 -0.09 0.12 0.12 -0.04 1.64 1.75 1s6rA1 LEU 296 HB3 -0.09 0.04 0.03 -0.04 1.64 1.58 1s6rA1 LEU 296 HG -0.06 0.07 -0.15 -0.04 1.64 1.46 1s6rA1 LEU 296 HD13 -0.05 -0.03 -0.00 -0.04 0.93 0.81 1s6rA1 LEU 296 HD23 -0.07 0.08 -0.10 -0.04 0.89 0.75 1s6rA1 PRO 297 HA -0.22 0.18 0.51 -0.51 4.44 4.41 1s6rA1 PRO 297 HB2 -0.07 0.04 0.06 -0.04 2.28 2.27 1s6rA1 PRO 297 HB3 -0.12 -0.01 0.14 -0.04 2.02 1.99 1s6rA1 PRO 297 HG2 -0.07 -0.00 0.03 -0.04 2.03 1.95 1s6rA1 PRO 297 HG3 -0.07 -0.00 0.08 -0.04 2.03 2.00 1s6rA1 PRO 297 HD2 -0.10 0.08 0.23 -0.04 3.68 3.86 1s6rA1 PRO 297 HD3 -0.14 0.12 0.18 -0.04 3.65 3.77 1s6rA1 VAL 298 H -0.10 0.42 0.30 -0.55 8.24 8.31 1s6rA1 VAL 298 HA -0.01 0.24 1.05 -0.75 4.13 4.65 1s6rA1 VAL 298 HB -0.24 -0.02 -0.38 -0.04 2.12 1.44 1s6rA1 VAL 298 HG13 -0.45 -0.02 -0.40 -0.04 0.97 0.06 1s6rA1 VAL 298 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 1s6rA1 VAL 299 H 0.12 0.70 0.35 -0.55 8.24 8.86 1s6rA1 VAL 299 HA 0.17 0.16 1.02 -0.75 4.13 4.72 1s6rA1 VAL 299 HB 0.08 -0.01 0.19 -0.04 2.12 2.34 1s6rA1 VAL 299 HG13 0.09 0.02 -0.07 -0.04 0.97 0.96 1s6rA1 VAL 299 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.89 1s6rA1 GLU 300 H 0.25 0.15 0.17 -0.55 8.60 8.62 1s6rA1 GLU 300 HA 0.19 0.10 0.66 -0.75 4.29 4.49 1s6rA1 GLU 300 HB2 -0.50 0.02 0.03 -0.04 2.09 1.60 1s6rA1 GLU 300 HB3 0.19 -0.03 0.13 -0.04 1.99 2.24 1s6rA1 GLU 300 HG2 -0.10 -0.05 -1.05 -0.04 2.34 1.09 1s6rA1 GLU 300 HG3 -0.38 0.10 -0.25 -0.04 2.34 1.77 1s6rA1 VAL 301 H -0.11 0.57 0.16 -0.55 8.24 8.32 1s6rA1 VAL 301 HA -0.01 0.10 0.83 -0.75 4.13 4.30 1s6rA1 VAL 301 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 1s6rA1 VAL 301 HG13 0.02 0.01 -0.25 -0.04 0.97 0.70 1s6rA1 VAL 301 HG23 -0.09 -0.08 -0.17 -0.04 0.95 0.57 1s6rA1 ASN 302 H -0.04 0.25 -0.04 -0.55 8.53 8.16 1s6rA1 ASN 302 HA -0.08 0.08 0.77 -0.75 4.76 4.78 1s6rA1 ASN 302 HB2 -0.07 -0.02 -0.13 -0.04 2.88 2.61 1s6rA1 ASN 302 HB3 -0.03 -0.01 0.07 -0.04 2.79 2.77 1s6rA1 ASN 302 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 1s6rA1 ASN 302 HD22 -0.04 -0.01 -0.04 -0.04 7.74 7.61 1s6rA1 PRO 303 HA -0.06 0.09 0.39 -0.51 4.44 4.35 1s6rA1 PRO 303 HB2 -0.05 0.13 -0.14 -0.04 2.28 2.18 1s6rA1 PRO 303 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 1s6rA1 PRO 303 HG2 -0.03 0.03 0.02 -0.04 2.03 2.01 1s6rA1 PRO 303 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.97 1s6rA1 PRO 303 HD2 -0.03 0.06 0.14 -0.04 3.68 3.81 1s6rA1 PRO 303 HD3 -0.02 0.12 0.44 -0.04 3.65 4.15 1s6rA1 PRO 304 HA -0.22 0.30 0.46 -0.51 4.44 4.47 1s6rA1 PRO 304 HB2 -0.42 0.01 -0.08 -0.04 2.28 1.75 1s6rA1 PRO 304 HB3 -0.60 0.02 -0.04 -0.04 2.02 1.36 1s6rA1 PRO 304 HG2 -0.08 -0.02 0.05 -0.04 2.03 1.95 1s6rA1 PRO 304 HG3 0.02 -0.03 0.06 -0.04 2.03 2.04 1s6rA1 PRO 304 HD2 -0.05 -0.03 0.21 -0.04 3.68 3.77 1s6rA1 PRO 304 HD3 -0.08 0.20 0.24 -0.04 3.65 3.97 1s6rA1 ALA 305 H -0.14 0.17 0.25 -0.55 8.40 8.14 1s6rA1 ALA 305 HA -0.10 0.06 0.45 -0.75 4.34 3.99 1s6rA1 ALA 305 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.34 1s6rA1 PRO 306 HA -0.10 0.10 0.54 -0.51 4.44 4.48 1s6rA1 PRO 306 HB2 -0.06 0.07 -0.04 -0.04 2.28 2.21 1s6rA1 PRO 306 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 1s6rA1 PRO 306 HG2 -0.06 0.01 -0.00 -0.04 2.03 1.93 1s6rA1 PRO 306 HG3 -0.05 -0.02 0.04 -0.04 2.03 1.96 1s6rA1 PRO 306 HD2 -0.08 0.01 0.21 -0.04 3.68 3.79 1s6rA1 PRO 306 HD3 -0.08 0.19 0.17 -0.04 3.65 3.90 1s6rA1 PRO 307 HA -0.08 0.18 0.22 -0.51 4.44 4.26 1s6rA1 PRO 307 HB2 -0.06 -0.09 0.01 -0.04 2.28 2.10 1s6rA1 PRO 307 HB3 -0.08 0.09 -0.05 -0.04 2.02 1.94 1s6rA1 PRO 307 HG2 -0.05 -0.07 0.05 -0.04 2.03 1.91 1s6rA1 PRO 307 HG3 -0.05 0.27 -0.03 -0.04 2.03 2.17 1s6rA1 PRO 307 HD2 -0.06 0.00 0.12 -0.04 3.68 3.70 1s6rA1 PRO 307 HD3 -0.07 0.16 0.08 -0.04 3.65 3.78 1s6rA1 VAL 308 H -0.09 0.20 0.08 -0.55 8.24 7.88 1s6rA1 VAL 308 HA -0.05 0.12 0.87 -0.75 4.13 4.31 1s6rA1 VAL 308 HB -0.06 -0.04 0.05 -0.04 2.12 2.03 1s6rA1 VAL 308 HG13 -0.13 0.07 -0.05 -0.04 0.97 0.82 1s6rA1 VAL 308 HG23 -0.04 -0.06 -0.31 -0.04 0.95 0.50 1s6rA1 LYS 309 H -0.03 0.16 0.11 -0.55 8.42 8.11 1s6rA1 LYS 309 HA -0.04 0.16 0.29 -0.75 4.32 3.97 1s6rA1 LYS 309 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.93 1s6rA1 LYS 309 HB3 -0.00 -0.03 -0.06 -0.04 1.79 1.66 1s6rA1 LYS 309 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1s6rA1 LYS 309 HG3 -0.04 0.09 -0.02 -0.04 1.46 1.46 1s6rA1 LYS 309 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1s6rA1 LYS 309 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.61 1s6rA1 LYS 309 HE2 -0.05 0.08 -0.03 -0.04 2.99 2.95 1s6rA1 LYS 309 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 1s6rA1 ALA 310 H 0.02 0.07 -0.21 -0.55 8.40 7.73 1s6rA1 ALA 310 HA 0.14 0.05 0.55 -0.75 4.34 4.33 1s6rA1 ALA 310 HB3 0.12 0.06 0.18 -0.04 1.41 1.72 1s6rA1 SER 311 H 0.01 0.48 -0.05 -0.55 8.46 8.35 1s6rA1 SER 311 HA 0.18 0.07 0.96 -0.75 4.49 4.95 1s6rA1 SER 311 HB2 -0.08 0.04 -0.11 -0.04 3.95 3.76 1s6rA1 SER 311 HB3 0.05 0.00 -0.13 -0.04 3.93 3.81 1s6rA1 TRP 312 H 0.30 1.12 0.25 -0.55 7.97 9.10 1s6rA1 TRP 312 HA -0.25 0.10 0.72 -0.75 4.62 4.44 1s6rA1 TRP 312 HB2 0.08 -0.04 0.01 -0.04 3.23 3.24 1s6rA1 TRP 312 HB3 0.03 -0.02 0.18 -0.04 3.23 3.38 1s6rA1 TRP 312 HD1 -0.53 0.01 -0.18 -0.04 7.22 6.48 1s6rA1 TRP 312 HE1 -0.58 -0.01 -0.15 -0.04 10.20 9.42 1s6rA1 TRP 312 HE3 -0.23 0.02 -0.05 -0.04 7.59 7.29 1s6rA1 TRP 312 HZ2 0.39 -0.01 -0.10 -0.04 7.44 7.68 1s6rA1 TRP 312 HZ3 -0.19 -0.00 -0.06 -0.04 7.13 6.84 1s6rA1 TRP 312 HH2 0.23 -0.05 -0.11 -0.04 7.19 7.22 1s6rA1 VAL 313 H -0.72 0.39 0.10 -0.55 8.24 7.45 1s6rA1 VAL 313 HA -0.03 0.39 1.18 -0.75 4.13 4.92 1s6rA1 VAL 313 HB -0.23 0.04 -0.00 -0.04 2.12 1.89 1s6rA1 VAL 313 HG13 -0.87 0.03 0.04 -0.04 0.97 0.14 1s6rA1 VAL 313 HG23 -0.75 -0.03 -0.14 -0.04 0.95 -0.01 1s6rA1 HIS 314 H 0.44 0.70 0.46 -0.55 8.41 9.47 1s6rA1 HIS 314 HA 0.14 0.08 0.49 -0.75 4.63 4.59 1s6rA1 HIS 314 HB2 -0.13 0.39 0.47 -0.04 3.26 3.95 1s6rA1 HIS 314 HB3 -0.34 -0.06 -0.25 -0.04 3.20 2.51 1s6rA1 HIS 314 HD2 0.32 0.16 -0.04 -0.04 6.97 7.37 1s6rA1 HIS 314 HE1 0.34 -0.01 -0.15 -0.04 7.75 7.89 1s6rA1 LYS 315 H -0.04 0.47 0.28 -0.55 8.42 8.57 1s6rA1 LYS 315 HA -0.10 0.05 0.58 -0.75 4.32 4.09 1s6rA1 LYS 315 HB2 -0.04 0.15 -0.12 -0.04 1.87 1.82 1s6rA1 LYS 315 HB3 -0.05 -0.11 -0.02 -0.04 1.79 1.57 1s6rA1 LYS 315 HG2 -0.08 -0.09 -0.03 -0.04 1.46 1.23 1s6rA1 LYS 315 HG3 0.01 0.29 -0.16 -0.04 1.46 1.56 1s6rA1 LYS 315 HD2 -0.01 -0.14 0.17 -0.04 1.69 1.68 1s6rA1 LYS 315 HD3 0.03 0.21 0.13 -0.04 1.68 2.01 1s6rA1 LYS 315 HE2 0.18 0.06 0.10 -0.04 2.99 3.29 1s6rA1 LYS 315 HE3 0.11 0.15 0.05 -0.04 2.99 3.25 1s6rA1 THR 316 H -0.05 0.14 0.18 -0.55 8.28 8.00 1s6rA1 THR 316 HA 0.28 0.18 1.05 -0.75 4.39 5.14 1s6rA1 THR 316 HB 0.04 -0.00 0.23 -0.04 4.32 4.55 1s6rA1 THR 316 HG23 0.07 -0.00 0.07 -0.04 1.22 1.31 1s6rA1 GLY 317 H 0.09 0.50 0.32 -0.55 8.43 8.81 1s6rA1 GLY 317 HA2 0.08 -0.02 0.70 -0.51 4.01 4.26 1s6rA1 GLY 317 HA3 0.10 0.10 0.31 -0.51 4.01 4.02 1s6rA1 SER 318 H 0.08 0.09 0.32 -0.55 8.46 8.40 1s6rA1 SER 318 HA 0.13 0.20 0.69 -0.75 4.49 4.75 1s6rA1 SER 318 HB2 0.04 -0.03 -0.02 -0.04 3.95 3.90 1s6rA1 SER 318 HB3 0.07 0.21 0.24 -0.04 3.93 4.41 1s6rA1 THR 319 H 0.17 0.44 0.17 -0.55 8.28 8.50 1s6rA1 THR 319 HA -0.00 0.20 0.71 -0.75 4.39 4.55 1s6rA1 THR 319 HB 0.10 -0.10 0.16 -0.04 4.32 4.44 1s6rA1 THR 319 HG23 0.08 0.04 -0.15 -0.04 1.22 1.15 1s6rA1 GLY 320 H 0.06 0.13 0.07 -0.55 8.43 8.15 1s6rA1 GLY 320 HA2 0.04 0.10 0.31 -0.51 4.01 3.96 1s6rA1 GLY 320 HA3 0.07 0.03 0.25 -0.51 4.01 3.85 1s6rA1 GLY 321 H 0.22 -0.02 -0.29 -0.55 8.43 7.79 1s6rA1 GLY 321 HA2 0.05 0.33 0.72 -0.51 4.01 4.60 1s6rA1 GLY 321 HA3 -0.01 -0.08 0.05 -0.51 4.01 3.46 1s6rA1 PHE 322 H 0.29 0.10 -0.28 -0.55 8.34 7.90 1s6rA1 PHE 322 HA 0.20 0.24 1.12 -0.75 4.62 5.43 1s6rA1 PHE 322 HB2 0.14 -0.22 -0.01 -0.04 3.15 3.01 1s6rA1 PHE 322 HB3 0.20 0.24 0.06 -0.04 3.06 3.52 1s6rA1 PHE 322 HD2 0.26 0.00 -0.05 -0.04 7.28 7.45 1s6rA1 PHE 322 HE2 -0.02 0.05 0.01 -0.04 7.38 7.39 1s6rA1 PHE 322 HZ 0.01 0.17 -0.31 -0.04 7.32 7.14 1s6rA1 GLY 323 H 0.38 0.57 0.46 -0.55 8.43 9.30 1s6rA1 GLY 323 HA2 0.15 0.09 1.03 -0.51 4.01 4.76 1s6rA1 GLY 323 HA3 0.19 0.05 0.55 -0.51 4.01 4.28 1s6rA1 SER 324 H 0.13 0.61 0.46 -0.55 8.46 9.12 1s6rA1 SER 324 HA 0.17 0.37 1.15 -0.75 4.49 5.42 1s6rA1 SER 324 HB2 0.14 0.00 0.02 -0.04 3.95 4.07 1s6rA1 SER 324 HB3 0.13 -0.05 0.11 -0.04 3.93 4.09 1s6rA1 TYR 325 H 0.18 0.32 0.27 -0.55 8.29 8.51 1s6rA1 TYR 325 HA 0.08 0.19 0.82 -0.75 4.56 4.90 1s6rA1 TYR 325 HB2 0.04 0.07 -0.13 -0.04 3.06 3.00 1s6rA1 TYR 325 HB3 0.09 -0.03 -0.02 -0.04 2.98 2.98 1s6rA1 TYR 325 HD2 0.09 -0.02 -0.12 -0.04 7.15 7.06 1s6rA1 TYR 325 HE2 0.24 -0.04 -0.18 -0.04 6.85 6.83 1s6rA1 VAL 326 H -0.33 0.56 0.34 -0.55 8.24 8.26 1s6rA1 VAL 326 HA -0.16 0.22 1.02 -0.75 4.13 4.46 1s6rA1 VAL 326 HB 0.13 0.11 0.15 -0.04 2.12 2.47 1s6rA1 VAL 326 HG13 0.15 -0.02 -0.17 -0.04 0.97 0.89 1s6rA1 VAL 326 HG23 0.34 0.02 -0.10 -0.04 0.95 1.17 1s6rA1 ALA 327 H -0.14 0.47 0.35 -0.55 8.40 8.53 1s6rA1 ALA 327 HA -0.38 0.38 0.77 -0.75 4.34 4.35 1s6rA1 ALA 327 HB3 -0.80 -0.02 -0.06 -0.04 1.41 0.49 1s6rA1 PHE 328 H -1.02 0.35 0.21 -0.55 8.34 7.32 1s6rA1 PHE 328 HA -0.45 -0.06 0.68 -0.75 4.62 4.04 1s6rA1 PHE 328 HB2 -0.29 0.21 0.02 -0.04 3.15 3.05 1s6rA1 PHE 328 HB3 -0.29 0.10 0.00 -0.04 3.06 2.83 1s6rA1 PHE 328 HD2 -0.31 -0.04 -0.31 -0.04 7.28 6.59 1s6rA1 PHE 328 HE2 -0.70 0.03 -0.15 -0.04 7.38 6.52 1s6rA1 PHE 328 HZ -1.04 0.06 -0.17 -0.04 7.32 6.13 1s6rA1 ILE 329 H -0.39 0.13 0.14 -0.55 8.25 7.58 1s6rA1 ILE 329 HA -0.41 0.45 1.21 -0.75 4.18 4.67 1s6rA1 ILE 329 HB -0.71 0.15 0.16 -0.04 1.89 1.45 1s6rA1 ILE 329 HG12 -0.80 0.03 0.05 -0.04 1.49 0.73 1s6rA1 ILE 329 HG13 -0.33 -0.07 0.15 -0.04 1.21 0.92 1s6rA1 ILE 329 HG23 -0.95 -0.02 0.04 -0.04 0.93 -0.04 1s6rA1 ILE 329 HD13 -0.23 -0.01 -0.05 -0.04 0.88 0.55 1s6rA1 PRO 330 HA -0.01 0.03 0.27 -0.51 4.44 4.22 1s6rA1 PRO 330 HB2 -0.06 0.06 0.17 -0.04 2.28 2.41 1s6rA1 PRO 330 HB3 -0.02 0.13 0.19 -0.04 2.02 2.28 1s6rA1 PRO 330 HG2 -0.16 0.04 0.17 -0.04 2.03 2.04 1s6rA1 PRO 330 HG3 -0.09 0.03 0.14 -0.04 2.03 2.07 1s6rA1 PRO 330 HD2 -0.17 0.12 0.53 -0.04 3.68 4.11 1s6rA1 PRO 330 HD3 -0.41 0.41 0.71 -0.04 3.65 4.32 1s6rA1 GLU 331 H -0.07 0.24 -0.05 -0.55 8.60 8.17 1s6rA1 GLU 331 HA -0.02 0.06 0.49 -0.75 4.29 4.06 1s6rA1 GLU 331 HB2 0.04 -0.05 -0.31 -0.04 2.09 1.74 1s6rA1 GLU 331 HB3 0.07 -0.03 -0.02 -0.04 1.99 1.97 1s6rA1 GLU 331 HG2 0.10 -0.02 -0.06 -0.04 2.34 2.32 1s6rA1 GLU 331 HG3 0.05 0.01 -0.13 -0.04 2.34 2.23 1s6rA1 LYS 332 H -0.12 0.21 -0.35 -0.55 8.42 7.61 1s6rA1 LYS 332 HA -0.02 0.18 0.76 -0.75 4.32 4.48 1s6rA1 LYS 332 HB2 -0.14 0.01 0.18 -0.04 1.87 1.88 1s6rA1 LYS 332 HB3 -0.01 0.01 0.14 -0.04 1.79 1.89 1s6rA1 LYS 332 HG2 0.08 -0.07 -0.22 -0.04 1.46 1.20 1s6rA1 LYS 332 HG3 0.10 -0.03 -0.02 -0.04 1.46 1.47 1s6rA1 LYS 332 HD2 0.21 -0.03 -0.04 -0.04 1.69 1.79 1s6rA1 LYS 332 HD3 0.09 0.02 -0.01 -0.04 1.68 1.74 1s6rA1 LYS 332 HE2 0.04 0.06 -0.03 -0.04 2.99 3.01 1s6rA1 LYS 332 HE3 0.08 -0.00 -0.14 -0.04 2.99 2.89 1s6rA1 GLN 333 H -0.07 0.35 -0.35 -0.55 8.47 7.86 1s6rA1 GLN 333 HA -0.09 0.11 0.24 -0.75 4.36 3.86 1s6rA1 GLN 333 HB2 -0.12 -0.17 0.23 -0.04 2.15 2.05 1s6rA1 GLN 333 HB3 -0.09 0.06 0.09 -0.04 2.02 2.04 1s6rA1 GLN 333 HG2 -0.12 -0.02 -0.04 -0.04 2.40 2.18 1s6rA1 GLN 333 HG3 -0.08 -0.04 -0.38 -0.04 2.39 1.85 1s6rA1 GLN 333 HE21 -0.04 -0.02 -0.08 -0.04 6.97 6.79 1s6rA1 GLN 333 HE22 -0.05 -0.04 -0.29 -0.04 7.69 7.27 1s6rA1 ILE 334 H -0.09 0.31 -0.28 -0.55 8.25 7.64 1s6rA1 ILE 334 HA -0.04 0.54 1.27 -0.75 4.18 5.19 1s6rA1 ILE 334 HB 0.03 -0.16 0.17 -0.04 1.89 1.89 1s6rA1 ILE 334 HG12 -0.12 0.07 0.11 -0.04 1.49 1.52 1s6rA1 ILE 334 HG13 -0.09 -0.15 -0.12 -0.04 1.21 0.81 1s6rA1 ILE 334 HG23 0.10 -0.01 0.03 -0.04 0.93 1.02 1s6rA1 ILE 334 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1s6rA1 GLY 335 H -0.02 0.30 0.31 -0.55 8.43 8.47 1s6rA1 GLY 335 HA2 -0.11 -0.02 0.61 -0.51 4.01 3.98 1s6rA1 GLY 335 HA3 -0.03 0.12 0.46 -0.51 4.01 4.06 1s6rA1 ILE 336 H -0.05 0.44 0.37 -0.55 8.25 8.45 1s6rA1 ILE 336 HA 0.05 0.28 1.24 -0.75 4.18 4.99 1s6rA1 ILE 336 HB 0.05 -0.02 -0.11 -0.04 1.89 1.76 1s6rA1 ILE 336 HG12 0.11 0.11 0.04 -0.04 1.49 1.72 1s6rA1 ILE 336 HG13 0.11 -0.01 -0.08 -0.04 1.21 1.18 1s6rA1 ILE 336 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.81 1s6rA1 ILE 336 HD13 0.15 -0.02 -0.22 -0.04 0.88 0.74 1s6rA1 VAL 337 H 0.10 0.35 0.36 -0.55 8.24 8.50 1s6rA1 VAL 337 HA 0.08 0.24 0.97 -0.75 4.13 4.66 1s6rA1 VAL 337 HB 0.11 -0.13 0.15 -0.04 2.12 2.21 1s6rA1 VAL 337 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.83 1s6rA1 VAL 337 HG23 0.09 0.02 -0.31 -0.04 0.95 0.70 1s6rA1 MET 338 H 0.14 0.57 0.28 -0.55 8.47 8.91 1s6rA1 MET 338 HA 0.12 0.25 1.24 -0.75 4.52 5.37 1s6rA1 MET 338 HB2 0.24 0.02 0.16 -0.04 2.15 2.53 1s6rA1 MET 338 HB3 0.18 0.02 -0.04 -0.04 2.03 2.15 1s6rA1 MET 338 HG2 0.14 -0.00 -0.08 -0.04 2.63 2.64 1s6rA1 MET 338 HG3 0.16 -0.04 -0.32 -0.04 2.56 2.33 1s6rA1 MET 338 HE3 0.16 0.00 -0.05 -0.04 2.10 2.17 1s6rA1 LEU 339 H -0.04 0.72 0.34 -0.55 8.37 8.84 1s6rA1 LEU 339 HA -0.00 0.19 1.08 -0.75 4.35 4.86 1s6rA1 LEU 339 HB2 -0.76 -0.03 0.18 -0.04 1.64 1.00 1s6rA1 LEU 339 HB3 -1.10 0.00 0.00 -0.04 1.64 0.51 1s6rA1 LEU 339 HG -0.06 -0.05 -0.21 -0.04 1.64 1.28 1s6rA1 LEU 339 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1s6rA1 LEU 339 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1s6rA1 ALA 340 H 0.24 0.68 0.47 -0.55 8.40 9.25 1s6rA1 ALA 340 HA 0.30 0.27 1.24 -0.75 4.34 5.40 1s6rA1 ALA 340 HB3 0.27 0.01 0.02 -0.04 1.41 1.67 1s6rA1 ASN 341 H 0.35 0.44 0.28 -0.55 8.53 9.05 1s6rA1 ASN 341 HA -0.32 0.02 0.90 -0.75 4.76 4.61 1s6rA1 ASN 341 HB2 -0.23 0.26 0.37 -0.04 2.88 3.23 1s6rA1 ASN 341 HB3 0.01 -0.09 0.16 -0.04 2.79 2.83 1s6rA1 ASN 341 HD21 0.19 0.01 0.20 -0.04 7.03 7.39 1s6rA1 ASN 341 HD22 0.36 0.24 0.32 -0.04 7.74 8.61 1s6rA1 THR 342 H 0.14 0.33 -0.16 -0.55 8.28 8.05 1s6rA1 THR 342 HA 0.05 0.11 0.44 -0.75 4.39 4.23 1s6rA1 THR 342 HB 0.10 0.17 0.02 -0.04 4.32 4.57 1s6rA1 THR 342 HG23 0.14 -0.05 -0.32 -0.04 1.22 0.94 1s6rA1 SER 343 H 0.12 0.29 0.04 -0.55 8.46 8.36 1s6rA1 SER 343 HA 0.15 0.19 0.92 -0.75 4.49 5.00 1s6rA1 SER 343 HB2 0.10 0.03 -0.11 -0.04 3.95 3.94 1s6rA1 SER 343 HB3 0.08 -0.04 0.10 -0.04 3.93 4.02 1s6rA1 TYR 344 H 0.05 0.24 0.08 -0.55 8.29 8.11 1s6rA1 TYR 344 HA 0.02 0.19 0.80 -0.75 4.56 4.82 1s6rA1 TYR 344 HB2 0.01 0.02 0.02 -0.04 3.06 3.07 1s6rA1 TYR 344 HB3 0.03 0.10 -0.24 -0.04 2.98 2.82 1s6rA1 TYR 344 HD2 0.03 0.01 -0.23 -0.04 7.15 6.92 1s6rA1 TYR 344 HE2 0.03 0.00 -0.22 -0.04 6.85 6.62 1s6rA1 PRO 345 HA -0.03 -0.02 0.38 -0.51 4.44 4.26 1s6rA1 PRO 345 HB2 0.03 -0.09 0.08 -0.04 2.28 2.26 1s6rA1 PRO 345 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1s6rA1 PRO 345 HG2 0.09 0.08 0.07 -0.04 2.03 2.24 1s6rA1 PRO 345 HG3 0.04 0.06 0.10 -0.04 2.03 2.20 1s6rA1 PRO 345 HD2 0.19 0.19 0.22 -0.04 3.68 4.24 1s6rA1 PRO 345 HD3 0.08 0.18 0.18 -0.04 3.65 4.04 1s6rA1 ASN 346 H -0.09 0.12 0.19 -0.55 8.53 8.21 1s6rA1 ASN 346 HA -0.21 0.09 0.49 -0.75 4.76 4.38 1s6rA1 ASN 346 HB2 -0.07 0.07 0.22 -0.04 2.88 3.06 1s6rA1 ASN 346 HB3 -0.09 0.02 0.06 -0.04 2.79 2.73 1s6rA1 ASN 346 HD21 -0.05 -0.02 0.03 -0.04 7.03 6.95 1s6rA1 ASN 346 HD22 -0.06 0.02 0.11 -0.04 7.74 7.77 1s6rA1 PRO 347 HA -0.08 0.10 0.34 -0.51 4.44 4.29 1s6rA1 PRO 347 HB2 -0.03 0.02 -0.11 -0.04 2.28 2.12 1s6rA1 PRO 347 HB3 -0.04 0.06 -0.02 -0.04 2.02 1.98 1s6rA1 PRO 347 HG2 -0.03 0.01 0.01 -0.04 2.03 1.98 1s6rA1 PRO 347 HG3 -0.04 0.13 -0.09 -0.04 2.03 2.00 1s6rA1 PRO 347 HD2 -0.04 -0.00 -0.11 -0.04 3.68 3.48 1s6rA1 PRO 347 HD3 -0.05 0.15 0.09 -0.04 3.65 3.79 1s6rA1 ALA 348 H -0.05 0.33 -0.54 -0.55 8.40 7.60 1s6rA1 ALA 348 HA 0.01 0.02 0.44 -0.75 4.34 4.06 1s6rA1 ALA 348 HB3 0.14 0.05 -0.02 -0.04 1.41 1.55 1s6rA1 ARG 349 H -0.18 0.41 -0.06 -0.55 8.46 8.08 1s6rA1 ARG 349 HA 0.07 0.03 0.38 -0.75 4.34 4.08 1s6rA1 ARG 349 HB2 -0.44 0.02 0.03 -0.04 1.90 1.47 1s6rA1 ARG 349 HB3 -0.09 -0.03 -0.03 -0.04 1.80 1.61 1s6rA1 ARG 349 HG2 -0.96 -0.02 -0.05 -0.04 1.67 0.59 1s6rA1 ARG 349 HG3 -0.40 0.07 0.13 -0.04 1.67 1.43 1s6rA1 ARG 349 HD2 -0.13 -0.01 0.03 -0.04 3.22 3.07 1s6rA1 ARG 349 HD3 -0.18 -0.03 -0.14 -0.04 3.22 2.84 1s6rA1 VAL 350 H -0.27 0.46 -0.16 -0.55 8.24 7.73 1s6rA1 VAL 350 HA -0.22 0.03 0.25 -0.75 4.13 3.43 1s6rA1 VAL 350 HB -0.20 0.00 -0.05 -0.04 2.12 1.83 1s6rA1 VAL 350 HG13 -0.19 0.03 -0.01 -0.04 0.97 0.75 1s6rA1 VAL 350 HG23 0.04 -0.00 -0.24 -0.04 0.95 0.70 1s6rA1 GLU 351 H -0.07 0.38 -0.44 -0.55 8.60 7.93 1s6rA1 GLU 351 HA -0.02 -0.02 0.45 -0.75 4.29 3.95 1s6rA1 GLU 351 HB2 -0.04 0.09 0.10 -0.04 2.09 2.20 1s6rA1 GLU 351 HB3 -0.08 0.07 0.15 -0.04 1.99 2.10 1s6rA1 GLU 351 HG2 -0.27 0.01 -0.25 -0.04 2.34 1.79 1s6rA1 GLU 351 HG3 0.05 -0.08 -0.03 -0.04 2.34 2.23 1s6rA1 ALA 352 H -0.11 0.44 -0.08 -0.55 8.40 8.10 1s6rA1 ALA 352 HA -0.48 -0.01 0.29 -0.75 4.34 3.39 1s6rA1 ALA 352 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 1s6rA1 ALA 353 H 0.11 0.43 -0.39 -0.55 8.40 8.00 1s6rA1 ALA 353 HA 0.19 -0.01 0.25 -0.75 4.34 4.01 1s6rA1 ALA 353 HB3 0.44 0.03 -0.04 -0.04 1.41 1.79 1s6rA1 TYR 354 H 0.41 0.46 -0.15 -0.55 8.29 8.46 1s6rA1 TYR 354 HA 0.38 -0.03 0.32 -0.75 4.56 4.48 1s6rA1 TYR 354 HB2 0.15 0.18 0.19 -0.04 3.06 3.55 1s6rA1 TYR 354 HB3 0.21 0.04 0.10 -0.04 2.98 3.30 1s6rA1 TYR 354 HD2 -0.02 0.04 -0.06 -0.04 7.15 7.07 1s6rA1 TYR 354 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 1s6rA1 HIS 355 H 0.36 0.42 -0.23 -0.55 8.41 8.43 1s6rA1 HIS 355 HA 0.15 -0.02 0.33 -0.75 4.63 4.33 1s6rA1 HIS 355 HB2 0.10 0.17 0.17 -0.04 3.26 3.66 1s6rA1 HIS 355 HB3 0.07 -0.02 -0.02 -0.04 3.20 3.19 1s6rA1 HIS 355 HD2 0.18 -0.08 -0.03 -0.04 6.97 7.00 1s6rA1 HIS 355 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.68 1s6rA1 ILE 356 H 0.19 0.45 -0.02 -0.55 8.25 8.32 1s6rA1 ILE 356 HA 0.06 -0.04 0.29 -0.75 4.18 3.74 1s6rA1 ILE 356 HB 0.05 -0.10 -0.03 -0.04 1.89 1.77 1s6rA1 ILE 356 HG12 0.11 -0.08 -0.07 -0.04 1.49 1.40 1s6rA1 ILE 356 HG13 0.09 0.26 -0.23 -0.04 1.21 1.29 1s6rA1 ILE 356 HG23 0.09 0.13 -0.01 -0.04 0.93 1.10 1s6rA1 ILE 356 HD13 0.06 -0.04 -0.19 -0.04 0.88 0.67 1s6rA1 LEU 357 H 0.12 0.57 -0.42 -0.55 8.37 8.10 1s6rA1 LEU 357 HA 0.01 0.05 0.44 -0.75 4.35 4.09 1s6rA1 LEU 357 HB2 0.11 0.10 -0.08 -0.04 1.64 1.73 1s6rA1 LEU 357 HB3 -0.04 -0.03 -0.08 -0.04 1.64 1.44 1s6rA1 LEU 357 HG 0.02 -0.02 -0.17 -0.04 1.64 1.43 1s6rA1 LEU 357 HD13 -0.29 -0.01 -0.15 -0.04 0.93 0.43 1s6rA1 LEU 357 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.66 1s6rA1 GLU 358 H -0.03 0.97 0.19 -0.55 8.60 9.19 1s6rA1 GLU 358 HA 0.03 0.03 0.41 -0.75 4.29 4.00 1s6rA1 GLU 358 HB2 0.05 -0.06 0.14 -0.04 2.09 2.18 1s6rA1 GLU 358 HB3 -0.21 0.05 0.15 -0.04 1.99 1.94 1s6rA1 GLU 358 HG2 0.07 0.18 -0.21 -0.04 2.34 2.33 1s6rA1 GLU 358 HG3 0.07 -0.06 -0.12 -0.04 2.34 2.20 1s6rA1 ALA 359 H 0.02 0.33 -0.70 -0.55 8.40 7.51 1s6rA1 ALA 359 HA 0.01 0.05 0.60 -0.75 4.34 4.25 1s6rA1 ALA 359 HB3 -0.00 0.03 0.03 -0.04 1.41 1.42 1s6rA1 LEU 360 H -0.01 0.59 -0.24 -0.55 8.37 8.16 1s6rA1 LEU 360 HA -0.23 0.07 0.57 -0.75 4.35 4.01 1s6rA1 LEU 360 HB2 0.01 0.28 0.20 -0.04 1.64 2.09 1s6rA1 LEU 360 HB3 0.17 -0.05 0.08 -0.04 1.64 1.80 1s6rA1 LEU 360 HG -0.28 -0.07 0.05 -0.04 1.64 1.31 1s6rA1 LEU 360 HD13 -0.31 -0.00 -0.06 -0.04 0.93 0.51 1s6rA1 LEU 360 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1s6rA1 GLN 361 H 0.04 0.21 -0.69 -0.55 8.47 7.48 1s6rA1 GLN 361 HA 0.11 0.17 0.49 -0.75 4.36 4.38 1s6rA1 GLN 361 HB2 0.11 -0.01 -0.01 -0.04 2.15 2.20 1s6rA1 GLN 361 HB3 0.10 0.10 0.07 -0.04 2.02 2.25 1s6rA1 GLN 361 HG2 0.13 -0.04 0.02 -0.04 2.40 2.47 1s6rA1 GLN 361 HG3 0.11 0.02 0.03 -0.04 2.39 2.51 1s6rA1 GLN 361 HE21 0.43 -0.04 -0.02 -0.04 6.97 7.29 1s6rA1 GLN 361 HE22 0.22 0.04 -0.00 -0.04 7.69 7.90