============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 9 0.840 -1.658 -0.934 50.180 -99.200 -91.000 HIS 11 0.900 -2.336 -5.551 54.690 -99.200 -91.000 PHE 17 1.000 3.357 -0.143 60.721 -99.200 -91.000 TYR 42 0.840 -3.818 -8.473 48.360 -99.200 -91.000 PHE 46 1.000 -1.069 -7.371 38.180 -99.200 -91.000 PHE 65 1.000 2.080 -19.844 27.339 -99.200 -91.000 TYR 67 0.840 4.230 -15.386 31.074 -99.200 -91.000 HIS 72 0.900 12.206 -10.752 23.568 -99.200 -91.000 TYR 75 0.840 7.884 -4.223 25.610 -99.200 -91.000 PHE 99 1.000 8.357 -2.929 43.764 -99.200 -91.000 PHE 101 1.000 7.309 -6.299 49.954 -99.200 -91.000 TYR 104 0.840 1.471 -12.487 52.806 -99.200 -91.000 TRP 105 1.040 4.953 -18.625 53.455 -99.200 -91.000 TRP6 105 1.020 5.535 -19.933 55.351 -99.200 -91.000 PHE 106 1.000 12.958 -15.924 55.955 -99.200 -91.000 TRP 115 1.040 3.077 -4.929 39.329 -99.200 -91.000 TRP6 115 1.020 5.248 -3.998 39.141 -99.200 -91.000 PHE 124 1.000 8.421 -2.021 31.181 -99.200 -91.000 PHE 126 1.000 14.189 -10.148 31.383 -99.200 -91.000 PHE 131 1.000 22.650 -10.071 31.830 -99.200 -91.000 TYR 132 0.840 22.380 -9.035 37.575 -99.200 -91.000 TYR 155 0.840 13.276 -11.368 59.951 -99.200 -91.000 TYR 166 0.840 21.849 -14.114 55.831 -99.200 -91.000 PHE 167 1.000 13.924 -10.434 54.393 -99.200 -91.000 TRP 169 1.040 20.928 -13.014 46.214 -99.200 -91.000 TRP6 169 1.020 22.763 -11.664 45.589 -99.200 -91.000 HIS 173 0.900 22.521 -9.396 42.378 -99.200 -91.000 HIS 177 0.900 22.574 -4.757 40.291 -99.200 -91.000 PHE 178 1.000 18.229 -10.181 35.166 -99.200 -91.000 PHE 181 1.000 13.449 -0.464 38.913 -99.200 -91.000 PHE 190 1.000 13.399 -5.642 61.345 -99.200 -91.000 TRP 207 1.040 7.130 4.891 54.623 -99.200 -91.000 TRP6 207 1.020 9.010 4.559 53.228 -99.200 -91.000 TRP 215 1.040 12.662 13.078 45.494 -99.200 -91.000 TRP6 215 1.020 12.202 11.255 44.060 -99.200 -91.000 HIS 225 0.900 31.592 -6.695 51.080 -99.200 -91.000 TRP 226 1.040 24.080 -3.476 51.339 -99.200 -91.000 TRP6 226 1.020 21.924 -4.404 51.644 -99.200 -91.000 HIS 227 0.900 22.084 -7.990 48.695 -99.200 -91.000 PHE 228 1.000 23.675 -13.383 50.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qmyA1 ALA 1 HA -0.07 -0.13 0.24 -0.75 4.34 3.63 2qmyA1 ALA 1 HB3 -0.04 -0.04 0.03 -0.04 1.41 1.32 2qmyA1 GLY 2 H -0.10 -0.02 0.08 -0.55 8.43 7.85 2qmyA1 GLY 2 HA2 -0.15 -0.03 0.35 -0.51 4.01 3.68 2qmyA1 GLY 2 HA3 -0.09 0.05 0.33 -0.51 4.01 3.79 2qmyA1 LYS 3 H -0.17 0.14 0.22 -0.55 8.42 8.06 2qmyA1 LYS 3 HA -0.22 0.29 0.96 -0.75 4.32 4.60 2qmyA1 LYS 3 HB2 -0.55 -0.07 0.04 -0.04 1.87 1.25 2qmyA1 LYS 3 HB3 -0.65 0.02 0.02 -0.04 1.79 1.15 2qmyA1 LYS 3 HG2 -0.64 -0.10 -0.37 -0.04 1.46 0.32 2qmyA1 LYS 3 HG3 -1.88 -0.03 -0.07 -0.04 1.46 -0.57 2qmyA1 LYS 3 HD2 -0.62 -0.02 0.03 -0.04 1.69 1.05 2qmyA1 LYS 3 HD3 -0.36 0.22 0.03 -0.04 1.68 1.53 2qmyA1 LYS 3 HE2 -0.36 -0.03 -0.07 -0.04 2.99 2.50 2qmyA1 LYS 3 HE3 -0.66 -0.05 -0.03 -0.04 2.99 2.21 2qmyA1 LYS 4 H -0.03 0.25 0.25 -0.55 8.42 8.34 2qmyA1 LYS 4 HA 0.04 0.19 1.11 -0.75 4.32 4.90 2qmyA1 LYS 4 HB2 0.05 0.17 0.19 -0.04 1.87 2.24 2qmyA1 LYS 4 HB3 0.05 -0.04 -0.07 -0.04 1.79 1.69 2qmyA1 LYS 4 HG2 0.00 -0.05 -0.14 -0.04 1.46 1.24 2qmyA1 LYS 4 HG3 0.00 0.11 -0.03 -0.04 1.46 1.51 2qmyA1 LYS 4 HD2 0.04 0.02 -0.16 -0.04 1.69 1.55 2qmyA1 LYS 4 HD3 0.03 -0.10 -0.06 -0.04 1.68 1.50 2qmyA1 LYS 4 HE2 0.02 0.12 0.01 -0.04 2.99 3.10 2qmyA1 LYS 4 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.85 2qmyA1 VAL 5 H 0.09 0.82 0.40 -0.55 8.24 9.00 2qmyA1 VAL 5 HA 0.15 0.19 1.20 -0.75 4.13 4.91 2qmyA1 VAL 5 HB 0.09 -0.01 0.08 -0.04 2.12 2.24 2qmyA1 VAL 5 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.79 2qmyA1 VAL 5 HG23 0.36 -0.01 -0.22 -0.04 0.95 1.04 2qmyA1 LEU 6 H 0.05 0.63 0.41 -0.55 8.37 8.92 2qmyA1 LEU 6 HA 0.01 0.21 1.00 -0.75 4.35 4.82 2qmyA1 LEU 6 HB2 0.08 0.10 -0.08 -0.04 1.64 1.70 2qmyA1 LEU 6 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 2qmyA1 LEU 6 HG -0.12 -0.09 -0.39 -0.04 1.64 0.99 2qmyA1 LEU 6 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.75 2qmyA1 LEU 6 HD23 0.22 -0.01 -0.23 -0.04 0.89 0.83 2qmyA1 ILE 7 H -0.05 0.56 0.33 -0.55 8.25 8.54 2qmyA1 ILE 7 HA -0.16 0.32 1.11 -0.75 4.18 4.69 2qmyA1 ILE 7 HB -0.04 -0.07 0.20 -0.04 1.89 1.94 2qmyA1 ILE 7 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 2qmyA1 ILE 7 HG13 -0.03 0.03 -0.31 -0.04 1.21 0.86 2qmyA1 ILE 7 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.65 2qmyA1 ILE 7 HD13 -0.04 0.00 -0.16 -0.04 0.88 0.64 2qmyA1 VAL 8 H -0.41 0.75 0.30 -0.55 8.24 8.33 2qmyA1 VAL 8 HA -0.30 0.10 0.89 -0.75 4.13 4.07 2qmyA1 VAL 8 HB -0.57 -0.05 0.22 -0.04 2.12 1.68 2qmyA1 VAL 8 HG13 -0.84 -0.01 -0.05 -0.04 0.97 0.03 2qmyA1 VAL 8 HG23 -1.02 0.03 -0.11 -0.04 0.95 -0.19 2qmyA1 TYR 9 H 0.03 0.41 0.23 -0.55 8.29 8.41 2qmyA1 TYR 9 HA -0.01 0.21 0.77 -0.75 4.56 4.78 2qmyA1 TYR 9 HB2 -0.02 0.05 -0.06 -0.04 3.06 2.99 2qmyA1 TYR 9 HB3 -0.02 -0.01 0.03 -0.04 2.98 2.95 2qmyA1 TYR 9 HD2 0.03 0.01 -0.06 -0.04 7.15 7.09 2qmyA1 TYR 9 HE2 0.03 -0.04 -0.33 -0.04 6.85 6.46 2qmyA1 ALA 10 H -0.15 0.47 0.21 -0.55 8.40 8.37 2qmyA1 ALA 10 HA -0.23 0.03 0.93 -0.75 4.34 4.31 2qmyA1 ALA 10 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32 2qmyA1 HIS 11 H -0.36 0.30 0.02 -0.55 8.41 7.83 2qmyA1 HIS 11 HA -0.09 0.11 0.63 -0.75 4.63 4.53 2qmyA1 HIS 11 HB2 -0.20 0.07 -0.25 -0.04 3.26 2.84 2qmyA1 HIS 11 HB3 -0.20 0.05 -0.13 -0.04 3.20 2.89 2qmyA1 HIS 11 HD2 0.02 0.07 0.08 -0.04 6.97 7.09 2qmyA1 HIS 11 HE1 0.01 0.07 0.08 -0.04 7.75 7.87 2qmyA1 GLN 12 H -0.56 0.14 0.14 -0.55 8.47 7.64 2qmyA1 GLN 12 HA -0.24 0.14 0.55 -0.75 4.36 4.06 2qmyA1 GLN 12 HB2 -0.23 -0.00 0.06 -0.04 2.15 1.94 2qmyA1 GLN 12 HB3 -0.25 0.09 0.07 -0.04 2.02 1.89 2qmyA1 GLN 12 HG2 -0.57 0.08 0.02 -0.04 2.40 1.89 2qmyA1 GLN 12 HG3 -2.01 -0.04 -0.06 -0.04 2.39 0.25 2qmyA1 GLN 12 HE21 -0.09 0.02 0.03 -0.04 6.97 6.89 2qmyA1 GLN 12 HE22 -0.24 0.05 0.01 -0.04 7.69 7.47 2qmyA1 GLU 13 H 0.58 -0.01 -0.06 -0.55 8.60 8.56 2qmyA1 GLU 13 HA 0.09 0.36 0.94 -0.75 4.29 4.92 2qmyA1 GLU 13 HB2 0.11 0.09 -0.00 -0.04 2.09 2.24 2qmyA1 GLU 13 HB3 0.20 -0.09 0.13 -0.04 1.99 2.18 2qmyA1 GLU 13 HG2 0.06 0.09 -0.11 -0.04 2.34 2.33 2qmyA1 GLU 13 HG3 0.03 -0.26 -0.30 -0.04 2.34 1.78 2qmyA1 PRO 14 HA 0.11 0.07 0.37 -0.51 4.44 4.48 2qmyA1 PRO 14 HB2 0.03 0.04 0.01 -0.04 2.28 2.33 2qmyA1 PRO 14 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 2qmyA1 PRO 14 HG2 0.06 0.08 0.08 -0.04 2.03 2.21 2qmyA1 PRO 14 HG3 0.11 0.06 0.03 -0.04 2.03 2.19 2qmyA1 PRO 14 HD2 0.06 0.08 0.24 -0.04 3.68 4.01 2qmyA1 PRO 14 HD3 0.08 0.49 0.34 -0.04 3.65 4.52 2qmyA1 LYS 15 H 0.03 0.08 -0.31 -0.55 8.42 7.67 2qmyA1 LYS 15 HA -0.01 0.24 0.63 -0.75 4.32 4.42 2qmyA1 LYS 15 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.79 2qmyA1 LYS 15 HB3 0.01 0.04 0.12 -0.04 1.79 1.91 2qmyA1 LYS 15 HG2 0.01 0.07 -0.07 -0.04 1.46 1.42 2qmyA1 LYS 15 HG3 0.02 -0.07 -0.04 -0.04 1.46 1.32 2qmyA1 LYS 15 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 2qmyA1 LYS 15 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2qmyA1 LYS 15 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 2qmyA1 LYS 15 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2qmyA1 SER 16 H -0.05 0.39 -0.53 -0.55 8.46 7.73 2qmyA1 SER 16 HA -0.02 0.16 0.44 -0.75 4.49 4.32 2qmyA1 SER 16 HB2 -0.43 -0.09 0.17 -0.04 3.95 3.56 2qmyA1 SER 16 HB3 -0.33 0.03 0.13 -0.04 3.93 3.72 2qmyA1 PHE 17 H 0.09 0.16 0.15 -0.55 8.34 8.18 2qmyA1 PHE 17 HA -0.05 0.17 0.40 -0.75 4.62 4.39 2qmyA1 PHE 17 HB2 -0.04 0.07 0.09 -0.04 3.15 3.23 2qmyA1 PHE 17 HB3 -0.06 -0.05 0.07 -0.04 3.06 2.98 2qmyA1 PHE 17 HD2 -0.06 0.00 -0.07 -0.04 7.28 7.11 2qmyA1 PHE 17 HE2 -0.07 0.06 -0.02 -0.04 7.38 7.30 2qmyA1 PHE 17 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.19 2qmyA1 ASN 18 H -0.08 0.04 -0.11 -0.55 8.53 7.83 2qmyA1 ASN 18 HA -0.09 0.12 0.31 -0.75 4.76 4.35 2qmyA1 ASN 18 HB2 -0.24 -0.08 0.03 -0.04 2.88 2.55 2qmyA1 ASN 18 HB3 0.23 0.07 -0.19 -0.04 2.79 2.85 2qmyA1 ASN 18 HD21 0.12 0.01 -0.07 -0.04 7.03 7.05 2qmyA1 ASN 18 HD22 0.19 -0.08 0.02 -0.04 7.74 7.83 2qmyA1 GLY 19 H -0.10 0.00 -0.47 -0.55 8.43 7.31 2qmyA1 GLY 19 HA2 -0.21 0.01 0.30 -0.51 4.01 3.60 2qmyA1 GLY 19 HA3 -0.04 0.26 0.21 -0.51 4.01 3.94 2qmyA1 SER 20 H -0.15 0.35 -0.39 -0.55 8.46 7.72 2qmyA1 SER 20 HA -0.11 0.07 0.45 -0.75 4.49 4.16 2qmyA1 SER 20 HB2 -0.31 0.07 0.11 -0.04 3.95 3.77 2qmyA1 SER 20 HB3 -0.13 -0.03 -0.01 -0.04 3.93 3.72 2qmyA1 LEU 21 H -0.31 0.52 -0.09 -0.55 8.37 7.94 2qmyA1 LEU 21 HA 0.08 0.05 0.41 -0.75 4.35 4.12 2qmyA1 LEU 21 HB2 -0.25 0.06 0.07 -0.04 1.64 1.48 2qmyA1 LEU 21 HB3 -0.34 0.01 -0.03 -0.04 1.64 1.23 2qmyA1 LEU 21 HG -0.96 0.13 0.00 -0.04 1.64 0.77 2qmyA1 LEU 21 HD13 -0.37 -0.02 -0.15 -0.04 0.93 0.34 2qmyA1 LEU 21 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.44 2qmyA1 LYS 22 H -0.12 0.43 -0.40 -0.55 8.42 7.78 2qmyA1 LYS 22 HA 0.02 0.06 0.42 -0.75 4.32 4.06 2qmyA1 LYS 22 HB2 -0.23 -0.02 0.01 -0.04 1.87 1.59 2qmyA1 LYS 22 HB3 -0.48 0.12 0.08 -0.04 1.79 1.47 2qmyA1 LYS 22 HG2 -0.16 -0.00 -0.02 -0.04 1.46 1.24 2qmyA1 LYS 22 HG3 -0.52 -0.08 -0.08 -0.04 1.46 0.74 2qmyA1 LYS 22 HD2 -0.23 0.04 -0.59 -0.04 1.69 0.87 2qmyA1 LYS 22 HD3 -0.24 -0.01 -0.14 -0.04 1.68 1.25 2qmyA1 LYS 22 HE2 -1.02 -0.09 -0.08 -0.04 2.99 1.75 2qmyA1 LYS 22 HE3 -0.72 0.09 -0.02 -0.04 2.99 2.30 2qmyA1 ASN 23 H -0.13 0.47 -0.14 -0.55 8.53 8.19 2qmyA1 ASN 23 HA -0.10 0.04 0.46 -0.75 4.76 4.41 2qmyA1 ASN 23 HB2 -0.08 0.07 0.17 -0.04 2.88 2.99 2qmyA1 ASN 23 HB3 -0.07 -0.04 0.03 -0.04 2.79 2.67 2qmyA1 ASN 23 HD21 -0.08 -0.04 -0.04 -0.04 7.03 6.84 2qmyA1 ASN 23 HD22 -0.07 -0.05 -0.05 -0.04 7.74 7.52 2qmyA1 VAL 24 H -0.04 0.50 -0.28 -0.55 8.24 7.87 2qmyA1 VAL 24 HA -0.08 0.03 0.46 -0.75 4.13 3.79 2qmyA1 VAL 24 HB 0.03 0.14 0.17 -0.04 2.12 2.41 2qmyA1 VAL 24 HG13 -0.17 0.01 -0.18 -0.04 0.97 0.60 2qmyA1 VAL 24 HG23 -0.04 -0.01 0.01 -0.04 0.95 0.87 2qmyA1 ALA 25 H -0.04 0.35 -0.33 -0.55 8.40 7.83 2qmyA1 ALA 25 HA -0.40 0.05 0.38 -0.75 4.34 3.62 2qmyA1 ALA 25 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2qmyA1 VAL 26 H -0.08 0.35 -0.29 -0.55 8.24 7.67 2qmyA1 VAL 26 HA -0.06 0.07 0.34 -0.75 4.13 3.73 2qmyA1 VAL 26 HB -0.07 0.07 0.12 -0.04 2.12 2.20 2qmyA1 VAL 26 HG13 -0.04 -0.00 -0.16 -0.04 0.97 0.72 2qmyA1 VAL 26 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.86 2qmyA1 ASP 27 H -0.08 0.56 -0.11 -0.55 8.40 8.22 2qmyA1 ASP 27 HA -0.05 0.03 0.35 -0.75 4.63 4.20 2qmyA1 ASP 27 HB2 -0.08 0.02 0.17 -0.04 2.71 2.79 2qmyA1 ASP 27 HB3 -0.05 -0.03 -0.02 -0.04 2.70 2.56 2qmyA1 GLU 28 H -0.13 0.55 -0.13 -0.55 8.60 8.35 2qmyA1 GLU 28 HA -0.08 0.01 0.40 -0.75 4.29 3.87 2qmyA1 GLU 28 HB2 -0.18 -0.02 0.12 -0.04 2.09 1.97 2qmyA1 GLU 28 HB3 -0.24 0.04 0.12 -0.04 1.99 1.87 2qmyA1 GLU 28 HG2 -0.22 0.08 -0.09 -0.04 2.34 2.08 2qmyA1 GLU 28 HG3 -0.16 0.07 -0.32 -0.04 2.34 1.89 2qmyA1 LEU 29 H -0.13 0.55 -0.11 -0.55 8.37 8.15 2qmyA1 LEU 29 HA -0.00 0.04 0.37 -0.75 4.35 4.01 2qmyA1 LEU 29 HB2 -0.05 0.11 0.05 -0.04 1.64 1.71 2qmyA1 LEU 29 HB3 0.04 -0.05 -0.08 -0.04 1.64 1.50 2qmyA1 LEU 29 HG -0.21 0.02 0.08 -0.04 1.64 1.49 2qmyA1 LEU 29 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.64 2qmyA1 LEU 29 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 2qmyA1 SER 30 H -0.04 0.44 -0.47 -0.55 8.46 7.84 2qmyA1 SER 30 HA 0.00 0.18 0.57 -0.75 4.49 4.48 2qmyA1 SER 30 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.96 2qmyA1 SER 30 HB3 -0.03 0.06 0.15 -0.04 3.93 4.08 2qmyA1 ARG 31 H -0.03 0.57 -0.01 -0.55 8.46 8.44 2qmyA1 ARG 31 HA -0.01 -0.01 0.47 -0.75 4.34 4.03 2qmyA1 ARG 31 HB2 -0.03 -0.02 0.13 -0.04 1.90 1.94 2qmyA1 ARG 31 HB3 -0.03 0.13 0.17 -0.04 1.80 2.03 2qmyA1 ARG 31 HG2 -0.01 0.02 -0.08 -0.04 1.67 1.56 2qmyA1 ARG 31 HG3 -0.02 -0.06 0.07 -0.04 1.67 1.61 2qmyA1 ARG 31 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 2qmyA1 ARG 31 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2qmyA1 GLN 32 H 0.00 0.35 -0.37 -0.55 8.47 7.91 2qmyA1 GLN 32 HA 0.02 0.06 0.52 -0.75 4.36 4.20 2qmyA1 GLN 32 HB2 0.08 0.07 0.11 -0.04 2.15 2.36 2qmyA1 GLN 32 HB3 0.11 -0.05 0.14 -0.04 2.02 2.18 2qmyA1 GLN 32 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 2qmyA1 GLN 32 HG3 -0.00 0.09 0.01 -0.04 2.39 2.45 2qmyA1 GLN 32 HE21 -0.12 0.51 -0.03 -0.04 6.97 7.29 2qmyA1 GLN 32 HE22 -0.07 -0.09 -0.18 -0.04 7.69 7.30 2qmyA1 GLY 33 H 0.01 0.40 -0.66 -0.55 8.43 7.63 2qmyA1 GLY 33 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2qmyA1 GLY 33 HA3 -0.00 0.03 0.56 -0.51 4.01 4.09 2qmyA1 CYS 34 H 0.05 0.21 -0.24 -0.55 8.50 7.97 2qmyA1 CYS 34 HA 0.01 0.02 0.52 -0.75 4.58 4.37 2qmyA1 CYS 34 HB2 0.13 0.23 0.07 -0.04 2.97 3.36 2qmyA1 CYS 34 HB3 0.17 -0.01 -0.04 -0.04 2.97 3.05 2qmyA1 THR 35 H 0.02 0.60 0.38 -0.55 8.28 8.74 2qmyA1 THR 35 HA 0.02 0.07 0.73 -0.75 4.39 4.46 2qmyA1 THR 35 HB 0.02 0.10 0.32 -0.04 4.32 4.71 2qmyA1 THR 35 HG23 0.02 -0.03 -0.12 -0.04 1.22 1.06 2qmyA1 VAL 36 H 0.02 0.19 0.16 -0.55 8.24 8.07 2qmyA1 VAL 36 HA 0.03 0.33 1.21 -0.75 4.13 4.95 2qmyA1 VAL 36 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 2qmyA1 VAL 36 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.64 2qmyA1 VAL 36 HG23 0.02 0.05 -0.40 -0.04 0.95 0.59 2qmyA1 THR 37 H 0.02 0.75 0.41 -0.55 8.28 8.92 2qmyA1 THR 37 HA 0.02 0.14 0.95 -0.75 4.39 4.75 2qmyA1 THR 37 HB 0.04 -0.00 0.11 -0.04 4.32 4.43 2qmyA1 THR 37 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 2qmyA1 VAL 38 H 0.02 0.23 0.18 -0.55 8.24 8.11 2qmyA1 VAL 38 HA -0.02 0.22 1.18 -0.75 4.13 4.76 2qmyA1 VAL 38 HB -0.00 -0.02 0.07 -0.04 2.12 2.13 2qmyA1 VAL 38 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.72 2qmyA1 VAL 38 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 2qmyA1 SER 39 H -0.03 0.81 0.34 -0.55 8.46 9.04 2qmyA1 SER 39 HA 0.05 0.19 0.93 -0.75 4.49 4.91 2qmyA1 SER 39 HB2 -0.12 0.03 0.20 -0.04 3.95 4.02 2qmyA1 SER 39 HB3 -0.06 -0.06 0.06 -0.04 3.93 3.84 2qmyA1 ASP 40 H 0.08 0.31 -0.01 -0.55 8.40 8.24 2qmyA1 ASP 40 HA 0.23 0.10 0.56 -0.75 4.63 4.76 2qmyA1 ASP 40 HB2 0.14 0.11 0.08 -0.04 2.71 3.00 2qmyA1 ASP 40 HB3 0.13 -0.01 0.21 -0.04 2.70 2.99 2qmyA1 LEU 41 H -0.06 0.66 0.24 -0.55 8.37 8.67 2qmyA1 LEU 41 HA 0.03 0.05 0.22 -0.75 4.35 3.91 2qmyA1 LEU 41 HB2 -0.31 -0.10 0.10 -0.04 1.64 1.28 2qmyA1 LEU 41 HB3 -0.15 0.01 -0.06 -0.04 1.64 1.41 2qmyA1 LEU 41 HG -0.25 0.30 0.10 -0.04 1.64 1.75 2qmyA1 LEU 41 HD13 -0.33 -0.00 -0.15 -0.04 0.93 0.40 2qmyA1 LEU 41 HD23 -0.35 -0.03 -0.07 -0.04 0.89 0.40 2qmyA1 TYR 42 H -0.02 0.11 -0.14 -0.55 8.29 7.70 2qmyA1 TYR 42 HA 0.04 0.08 0.42 -0.75 4.56 4.35 2qmyA1 TYR 42 HB2 -0.02 0.06 -0.01 -0.04 3.06 3.05 2qmyA1 TYR 42 HB3 0.02 0.08 -0.06 -0.04 2.98 2.98 2qmyA1 TYR 42 HD2 -0.09 0.02 -0.14 -0.04 7.15 6.91 2qmyA1 TYR 42 HE2 -0.11 0.09 -0.32 -0.04 6.85 6.47 2qmyA1 ALA 43 H 0.17 0.05 -0.21 -0.55 8.40 7.87 2qmyA1 ALA 43 HA 0.12 0.06 0.39 -0.75 4.34 4.15 2qmyA1 ALA 43 HB3 0.12 0.02 0.09 -0.04 1.41 1.60 2qmyA1 MET 44 H 0.12 0.44 -0.30 -0.55 8.47 8.18 2qmyA1 MET 44 HA 0.10 0.10 0.52 -0.75 4.52 4.49 2qmyA1 MET 44 HB2 0.19 -0.04 -0.04 -0.04 2.15 2.22 2qmyA1 MET 44 HB3 0.17 -0.03 0.03 -0.04 2.03 2.17 2qmyA1 MET 44 HG2 0.11 0.02 -0.05 -0.04 2.63 2.67 2qmyA1 MET 44 HG3 0.11 0.09 -0.08 -0.04 2.56 2.64 2qmyA1 MET 44 HE3 0.23 0.02 -0.06 -0.04 2.10 2.25 2qmyA1 ASN 45 H 0.12 0.33 -0.56 -0.55 8.53 7.87 2qmyA1 ASN 45 HA 0.11 -0.03 0.31 -0.75 4.76 4.40 2qmyA1 ASN 45 HB2 0.08 0.04 -0.29 -0.04 2.88 2.66 2qmyA1 ASN 45 HB3 0.05 0.02 0.17 -0.04 2.79 2.99 2qmyA1 ASN 45 HD21 0.07 -0.08 0.01 -0.04 7.03 6.99 2qmyA1 ASN 45 HD22 0.08 0.07 0.00 -0.04 7.74 7.85 2qmyA1 PHE 46 H 0.21 0.35 -0.22 -0.55 8.34 8.12 2qmyA1 PHE 46 HA 0.05 0.02 0.22 -0.75 4.62 4.15 2qmyA1 PHE 46 HB2 0.06 -0.03 0.01 -0.04 3.15 3.15 2qmyA1 PHE 46 HB3 0.01 -0.08 -0.05 -0.04 3.06 2.89 2qmyA1 PHE 46 HD2 0.11 -0.03 -0.27 -0.04 7.28 7.05 2qmyA1 PHE 46 HE2 0.09 0.04 -0.27 -0.04 7.38 7.20 2qmyA1 PHE 46 HZ -0.09 0.00 -0.10 -0.04 7.32 7.09 2qmyA1 GLU 47 H -0.55 0.08 0.11 -0.55 8.60 7.69 2qmyA1 GLU 47 HA -0.10 0.09 0.47 -0.75 4.29 4.00 2qmyA1 GLU 47 HB2 -0.18 0.04 0.12 -0.04 2.09 2.02 2qmyA1 GLU 47 HB3 -0.38 -0.04 0.12 -0.04 1.99 1.65 2qmyA1 GLU 47 HG2 -0.10 -0.04 -0.04 -0.04 2.34 2.13 2qmyA1 GLU 47 HG3 -0.11 0.10 -0.30 -0.04 2.34 1.99 2qmyA1 PRO 48 HA 0.16 0.10 0.56 -0.51 4.44 4.76 2qmyA1 PRO 48 HB2 0.04 -0.03 -0.08 -0.04 2.28 2.18 2qmyA1 PRO 48 HB3 0.08 0.03 -0.02 -0.04 2.02 2.08 2qmyA1 PRO 48 HG2 0.05 -0.06 0.00 -0.04 2.03 1.98 2qmyA1 PRO 48 HG3 0.09 0.13 0.01 -0.04 2.03 2.21 2qmyA1 PRO 48 HD2 0.01 -0.04 0.21 -0.04 3.68 3.81 2qmyA1 PRO 48 HD3 0.01 0.33 0.33 -0.04 3.65 4.28 2qmyA1 ARG 49 H -0.02 0.08 -0.04 -0.55 8.46 7.93 2qmyA1 ARG 49 HA -0.03 0.06 0.41 -0.75 4.34 4.02 2qmyA1 ARG 49 HB2 -0.03 -0.03 -0.02 -0.04 1.90 1.77 2qmyA1 ARG 49 HB3 -0.03 0.03 -0.10 -0.04 1.80 1.65 2qmyA1 ARG 49 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.61 2qmyA1 ARG 49 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2qmyA1 ARG 49 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2qmyA1 ARG 49 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2qmyA1 ALA 50 H -0.13 0.15 0.10 -0.55 8.40 7.97 2qmyA1 ALA 50 HA -0.21 0.17 0.63 -0.75 4.34 4.18 2qmyA1 ALA 50 HB3 -0.92 0.01 0.09 -0.04 1.41 0.55 2qmyA1 THR 51 H 0.06 0.27 0.07 -0.55 8.28 8.13 2qmyA1 THR 51 HA 0.08 0.30 1.01 -0.75 4.39 5.02 2qmyA1 THR 51 HB -0.08 -0.08 0.15 -0.04 4.32 4.27 2qmyA1 THR 51 HG23 -0.03 0.04 -0.29 -0.04 1.22 0.90 2qmyA1 ASP 52 H -0.32 0.21 0.13 -0.55 8.40 7.88 2qmyA1 ASP 52 HA -0.08 0.12 0.48 -0.75 4.63 4.39 2qmyA1 ASP 52 HB2 -0.55 0.05 0.11 -0.04 2.71 2.28 2qmyA1 ASP 52 HB3 -1.59 -0.02 0.08 -0.04 2.70 1.13 2qmyA1 LYS 53 H -0.04 -0.00 -0.42 -0.55 8.42 7.40 2qmyA1 LYS 53 HA -0.03 0.27 0.55 -0.75 4.32 4.35 2qmyA1 LYS 53 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.74 2qmyA1 LYS 53 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 2qmyA1 LYS 53 HG2 -0.05 0.08 -0.04 -0.04 1.46 1.41 2qmyA1 LYS 53 HG3 -0.06 -0.10 -0.02 -0.04 1.46 1.23 2qmyA1 LYS 53 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2qmyA1 LYS 53 HD3 -0.03 0.04 0.00 -0.04 1.68 1.65 2qmyA1 LYS 53 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2qmyA1 LYS 53 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2qmyA1 ASP 54 H 0.10 0.25 -0.48 -0.55 8.40 7.73 2qmyA1 ASP 54 HA 0.03 0.02 0.55 -0.75 4.63 4.48 2qmyA1 ASP 54 HB2 0.23 0.13 0.07 -0.04 2.71 3.10 2qmyA1 ASP 54 HB3 0.10 -0.02 0.09 -0.04 2.70 2.84 2qmyA1 ILE 55 H 0.05 0.22 -0.43 -0.55 8.25 7.54 2qmyA1 ILE 55 HA 0.01 0.20 0.89 -0.75 4.18 4.52 2qmyA1 ILE 55 HB 0.06 0.01 0.03 -0.04 1.89 1.95 2qmyA1 ILE 55 HG12 0.05 -0.05 -0.17 -0.04 1.49 1.27 2qmyA1 ILE 55 HG13 0.00 0.07 -0.22 -0.04 1.21 1.02 2qmyA1 ILE 55 HG23 0.02 0.02 -0.27 -0.04 0.93 0.67 2qmyA1 ILE 55 HD13 0.10 -0.09 -0.19 -0.04 0.88 0.66 2qmyA1 THR 56 H -0.00 0.83 0.21 -0.55 8.28 8.77 2qmyA1 THR 56 HA -0.01 0.03 0.59 -0.75 4.39 4.25 2qmyA1 THR 56 HB -0.01 0.07 -0.02 -0.04 4.32 4.32 2qmyA1 THR 56 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 2qmyA1 GLY 57 H -0.01 0.03 0.13 -0.55 8.43 8.04 2qmyA1 GLY 57 HA2 -0.01 -0.04 0.32 -0.51 4.01 3.77 2qmyA1 GLY 57 HA3 -0.01 0.11 0.51 -0.51 4.01 4.12 2qmyA1 THR 58 H -0.00 0.10 0.15 -0.55 8.28 7.98 2qmyA1 THR 58 HA 0.00 0.07 0.62 -0.75 4.39 4.33 2qmyA1 THR 58 HB 0.00 0.06 0.06 -0.04 4.32 4.40 2qmyA1 THR 58 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.17 2qmyA1 LEU 59 H 0.02 0.06 0.14 -0.55 8.37 8.04 2qmyA1 LEU 59 HA 0.04 0.23 0.63 -0.75 4.35 4.49 2qmyA1 LEU 59 HB2 0.06 -0.05 -0.05 -0.04 1.64 1.55 2qmyA1 LEU 59 HB3 0.10 -0.10 -0.05 -0.04 1.64 1.55 2qmyA1 LEU 59 HG 0.03 0.11 -0.06 -0.04 1.64 1.68 2qmyA1 LEU 59 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 2qmyA1 LEU 59 HD23 0.12 0.05 -0.07 -0.04 0.89 0.94 2qmyA1 SER 60 H 0.03 0.16 0.07 -0.55 8.46 8.17 2qmyA1 SER 60 HA 0.00 0.18 0.49 -0.75 4.49 4.42 2qmyA1 SER 60 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 2qmyA1 SER 60 HB3 -0.01 0.07 0.07 -0.04 3.93 4.01 2qmyA1 ASN 61 H 0.04 -0.03 -0.77 -0.55 8.53 7.22 2qmyA1 ASN 61 HA 0.03 0.13 0.32 -0.75 4.76 4.48 2qmyA1 ASN 61 HB2 0.02 0.29 -0.10 -0.04 2.88 3.05 2qmyA1 ASN 61 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 2qmyA1 ASN 61 HD21 0.02 -0.02 0.05 -0.04 7.03 7.03 2qmyA1 ASN 61 HD22 0.01 0.07 0.06 -0.04 7.74 7.84 2qmyA1 PRO 62 HA 0.06 0.08 0.35 -0.51 4.44 4.42 2qmyA1 PRO 62 HB2 0.02 0.06 0.13 -0.04 2.28 2.45 2qmyA1 PRO 62 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 2qmyA1 PRO 62 HG2 0.02 0.05 -0.09 -0.04 2.03 1.97 2qmyA1 PRO 62 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 2qmyA1 PRO 62 HD2 0.02 0.14 0.04 -0.04 3.68 3.85 2qmyA1 PRO 62 HD3 0.03 0.26 0.01 -0.04 3.65 3.90 2qmyA1 GLU 63 H 0.05 0.01 -0.97 -0.55 8.60 7.13 2qmyA1 GLU 63 HA 0.03 0.19 0.79 -0.75 4.29 4.55 2qmyA1 GLU 63 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 2qmyA1 GLU 63 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 2qmyA1 GLU 63 HG2 0.02 -0.06 -0.14 -0.04 2.34 2.12 2qmyA1 GLU 63 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 2qmyA1 VAL 64 H 0.06 0.17 -0.00 -0.55 8.24 7.91 2qmyA1 VAL 64 HA 0.08 0.16 0.86 -0.75 4.13 4.48 2qmyA1 VAL 64 HB 0.03 -0.02 0.12 -0.04 2.12 2.21 2qmyA1 VAL 64 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 2qmyA1 VAL 64 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.77 2qmyA1 PHE 65 H 0.21 0.18 0.03 -0.55 8.34 8.20 2qmyA1 PHE 65 HA 0.03 0.09 0.52 -0.75 4.62 4.50 2qmyA1 PHE 65 HB2 0.03 0.06 0.02 -0.04 3.15 3.21 2qmyA1 PHE 65 HB3 0.04 0.01 0.12 -0.04 3.06 3.19 2qmyA1 PHE 65 HD2 0.05 0.04 -0.07 -0.04 7.28 7.26 2qmyA1 PHE 65 HE2 0.10 0.08 -0.12 -0.04 7.38 7.40 2qmyA1 PHE 65 HZ 0.34 0.14 -0.41 -0.04 7.32 7.36 2qmyA1 ASN 66 H -0.34 0.23 0.11 -0.55 8.53 7.98 2qmyA1 ASN 66 HA -0.25 0.19 0.86 -0.75 4.76 4.81 2qmyA1 ASN 66 HB2 -0.08 0.15 -0.05 -0.04 2.88 2.86 2qmyA1 ASN 66 HB3 -0.13 0.01 0.20 -0.04 2.79 2.83 2qmyA1 ASN 66 HD21 -0.02 0.03 0.01 -0.04 7.03 7.02 2qmyA1 ASN 66 HD22 -0.03 0.09 0.00 -0.04 7.74 7.76 2qmyA1 TYR 67 H -0.45 0.28 0.00 -0.55 8.29 7.57 2qmyA1 TYR 67 HA -0.52 0.05 0.29 -0.75 4.56 3.62 2qmyA1 TYR 67 HB2 -0.12 0.05 0.04 -0.04 3.06 2.99 2qmyA1 TYR 67 HB3 -0.10 0.00 0.07 -0.04 2.98 2.91 2qmyA1 TYR 67 HD2 0.23 -0.03 -0.23 -0.04 7.15 7.08 2qmyA1 TYR 67 HE2 0.09 0.19 -0.02 -0.04 6.85 7.06 2qmyA1 GLY 68 H -0.01 0.09 -0.16 -0.55 8.43 7.80 2qmyA1 GLY 68 HA2 0.01 0.13 0.40 -0.51 4.01 4.04 2qmyA1 GLY 68 HA3 0.03 0.07 0.29 -0.51 4.01 3.89 2qmyA1 VAL 69 H -0.08 0.11 -0.14 -0.55 8.24 7.58 2qmyA1 VAL 69 HA 0.04 0.13 0.58 -0.75 4.13 4.13 2qmyA1 VAL 69 HB -0.05 0.03 0.11 -0.04 2.12 2.16 2qmyA1 VAL 69 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 2qmyA1 VAL 69 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 2qmyA1 GLU 70 H -0.17 0.56 -0.04 -0.55 8.60 8.40 2qmyA1 GLU 70 HA -0.04 0.03 0.43 -0.75 4.29 3.95 2qmyA1 GLU 70 HB2 -0.20 0.06 0.07 -0.04 2.09 1.98 2qmyA1 GLU 70 HB3 0.03 0.02 -0.05 -0.04 1.99 1.95 2qmyA1 GLU 70 HG2 -0.19 0.12 0.04 -0.04 2.34 2.27 2qmyA1 GLU 70 HG3 0.06 -0.06 -0.10 -0.04 2.34 2.19 2qmyA1 THR 71 H -0.26 0.55 -0.07 -0.55 8.28 7.95 2qmyA1 THR 71 HA -0.10 0.04 0.45 -0.75 4.39 4.03 2qmyA1 THR 71 HB -0.14 0.02 0.04 -0.04 4.32 4.21 2qmyA1 THR 71 HG23 -0.75 0.02 0.04 -0.04 1.22 0.49 2qmyA1 HIS 72 H 0.02 0.28 -0.22 -0.55 8.41 7.94 2qmyA1 HIS 72 HA -0.06 0.39 0.52 -0.75 4.63 4.73 2qmyA1 HIS 72 HB2 -0.08 0.02 0.22 -0.04 3.26 3.38 2qmyA1 HIS 72 HB3 -0.05 0.05 0.19 -0.04 3.20 3.35 2qmyA1 HIS 72 HD2 -0.01 0.07 0.10 -0.04 6.97 7.08 2qmyA1 HIS 72 HE1 -0.03 -0.04 0.00 -0.04 7.75 7.65 2qmyA1 GLU 73 H -0.01 0.41 -0.23 -0.55 8.60 8.23 2qmyA1 GLU 73 HA -0.13 0.06 0.45 -0.75 4.29 3.91 2qmyA1 GLU 73 HB2 -0.08 -0.02 0.11 -0.04 2.09 2.06 2qmyA1 GLU 73 HB3 -0.04 0.06 0.19 -0.04 1.99 2.16 2qmyA1 GLU 73 HG2 -0.03 -0.08 -0.02 -0.04 2.34 2.16 2qmyA1 GLU 73 HG3 -0.03 0.05 -0.30 -0.04 2.34 2.01 2qmyA1 ALA 74 H -0.01 0.57 -0.09 -0.55 8.40 8.34 2qmyA1 ALA 74 HA -0.01 0.07 0.31 -0.75 4.34 3.95 2qmyA1 ALA 74 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.34 2qmyA1 TYR 75 H 0.13 0.71 -0.21 -0.55 8.29 8.38 2qmyA1 TYR 75 HA -0.03 -0.06 0.44 -0.75 4.56 4.16 2qmyA1 TYR 75 HB2 -0.01 -0.02 0.09 -0.04 3.06 3.08 2qmyA1 TYR 75 HB3 0.04 0.16 0.21 -0.04 2.98 3.35 2qmyA1 TYR 75 HD2 -0.00 -0.03 -0.07 -0.04 7.15 7.01 2qmyA1 TYR 75 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 2qmyA1 LYS 76 H 0.13 0.53 -0.03 -0.55 8.42 8.50 2qmyA1 LYS 76 HA -0.08 0.04 0.43 -0.75 4.32 3.96 2qmyA1 LYS 76 HB2 -0.06 0.05 0.15 -0.04 1.87 1.97 2qmyA1 LYS 76 HB3 -0.04 -0.06 0.10 -0.04 1.79 1.74 2qmyA1 LYS 76 HG2 0.19 -0.01 0.10 -0.04 1.46 1.69 2qmyA1 LYS 76 HG3 0.13 0.31 0.19 -0.04 1.46 2.04 2qmyA1 LYS 76 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 2qmyA1 LYS 76 HD3 0.09 -0.03 0.04 -0.04 1.68 1.74 2qmyA1 LYS 76 HE2 -0.35 -0.07 -0.02 -0.04 2.99 2.51 2qmyA1 LYS 76 HE3 -1.13 -0.00 -0.10 -0.04 2.99 1.72 2qmyA1 GLN 77 H -0.06 0.27 -0.65 -0.55 8.47 7.49 2qmyA1 GLN 77 HA -0.07 0.14 0.83 -0.75 4.36 4.50 2qmyA1 GLN 77 HB2 -0.04 0.05 0.04 -0.04 2.15 2.15 2qmyA1 GLN 77 HB3 -0.04 -0.07 0.09 -0.04 2.02 1.96 2qmyA1 GLN 77 HG2 -0.05 0.07 -0.06 -0.04 2.40 2.31 2qmyA1 GLN 77 HG3 -0.04 -0.10 -0.04 -0.04 2.39 2.18 2qmyA1 GLN 77 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 2qmyA1 GLN 77 HE22 -0.05 -0.05 -0.13 -0.04 7.69 7.42 2qmyA1 ARG 78 H -0.16 0.48 -0.29 -0.55 8.46 7.94 2qmyA1 ARG 78 HA -0.15 -0.03 0.41 -0.75 4.34 3.82 2qmyA1 ARG 78 HB2 -0.08 0.10 0.06 -0.04 1.90 1.95 2qmyA1 ARG 78 HB3 -0.09 -0.09 0.18 -0.04 1.80 1.76 2qmyA1 ARG 78 HG2 -0.17 -0.01 0.02 -0.04 1.67 1.46 2qmyA1 ARG 78 HG3 -0.16 0.09 -0.22 -0.04 1.67 1.34 2qmyA1 ARG 78 HD2 -0.07 -0.06 -0.01 -0.04 3.22 3.03 2qmyA1 ARG 78 HD3 -0.09 -0.00 -0.04 -0.04 3.22 3.05 2qmyA1 SER 79 H -0.05 0.63 0.04 -0.55 8.46 8.54 2qmyA1 SER 79 HA -0.03 0.19 0.86 -0.75 4.49 4.76 2qmyA1 SER 79 HB2 -0.03 0.14 -0.21 -0.04 3.95 3.81 2qmyA1 SER 79 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.83 2qmyA1 LEU 80 H -0.03 0.10 -0.05 -0.55 8.37 7.85 2qmyA1 LEU 80 HA -0.00 0.21 0.68 -0.75 4.35 4.49 2qmyA1 LEU 80 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.61 2qmyA1 LEU 80 HB3 -0.00 -0.02 0.08 -0.04 1.64 1.66 2qmyA1 LEU 80 HG 0.03 -0.10 -0.29 -0.04 1.64 1.24 2qmyA1 LEU 80 HD13 0.11 0.03 -0.02 -0.04 0.93 1.01 2qmyA1 LEU 80 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 2qmyA1 ALA 81 H 0.00 0.43 0.31 -0.55 8.40 8.59 2qmyA1 ALA 81 HA -0.01 0.09 0.37 -0.75 4.34 4.04 2qmyA1 ALA 81 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.51 2qmyA1 SER 82 H -0.01 0.17 0.17 -0.55 8.46 8.25 2qmyA1 SER 82 HA -0.01 0.17 0.38 -0.75 4.49 4.27 2qmyA1 SER 82 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2qmyA1 SER 82 HB3 -0.00 0.07 0.13 -0.04 3.93 4.09 2qmyA1 ASP 83 H -0.01 0.07 -0.20 -0.55 8.40 7.72 2qmyA1 ASP 83 HA 0.06 0.13 0.45 -0.75 4.63 4.52 2qmyA1 ASP 83 HB2 -0.00 0.04 0.02 -0.04 2.71 2.74 2qmyA1 ASP 83 HB3 -0.03 0.03 0.07 -0.04 2.70 2.72 2qmyA1 ILE 84 H -0.01 0.10 -0.28 -0.55 8.25 7.51 2qmyA1 ILE 84 HA 0.04 0.06 0.37 -0.75 4.18 3.89 2qmyA1 ILE 84 HB -0.01 0.09 0.09 -0.04 1.89 2.01 2qmyA1 ILE 84 HG12 0.02 0.03 -0.17 -0.04 1.49 1.33 2qmyA1 ILE 84 HG13 -0.03 -0.13 -0.03 -0.04 1.21 0.98 2qmyA1 ILE 84 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 2qmyA1 ILE 84 HD13 0.05 0.01 0.06 -0.04 0.88 0.96 2qmyA1 THR 85 H -0.02 0.43 -0.19 -0.55 8.28 7.96 2qmyA1 THR 85 HA -0.09 0.07 0.37 -0.75 4.39 3.98 2qmyA1 THR 85 HB -0.03 0.01 -0.01 -0.04 4.32 4.25 2qmyA1 THR 85 HG23 -0.03 0.07 -0.09 -0.04 1.22 1.13 2qmyA1 ASP 86 H 0.02 0.51 -0.25 -0.55 8.40 8.13 2qmyA1 ASP 86 HA 0.03 0.04 0.39 -0.75 4.63 4.34 2qmyA1 ASP 86 HB2 0.08 0.10 0.15 -0.04 2.71 3.00 2qmyA1 ASP 86 HB3 0.08 -0.05 -0.02 -0.04 2.70 2.67 2qmyA1 GLU 87 H 0.05 0.35 -0.39 -0.55 8.60 8.06 2qmyA1 GLU 87 HA 0.17 0.02 0.46 -0.75 4.29 4.18 2qmyA1 GLU 87 HB2 -0.07 0.20 0.16 -0.04 2.09 2.34 2qmyA1 GLU 87 HB3 0.06 -0.06 -0.03 -0.04 1.99 1.92 2qmyA1 GLU 87 HG2 0.27 0.32 0.09 -0.04 2.34 2.98 2qmyA1 GLU 87 HG3 0.24 -0.07 -0.01 -0.04 2.34 2.46 2qmyA1 GLN 88 H -0.16 0.49 -0.00 -0.55 8.47 8.25 2qmyA1 GLN 88 HA -0.30 0.03 0.38 -0.75 4.36 3.72 2qmyA1 GLN 88 HB2 -0.35 0.07 0.10 -0.04 2.15 1.92 2qmyA1 GLN 88 HB3 -1.47 0.02 0.05 -0.04 2.02 0.58 2qmyA1 GLN 88 HG2 -0.90 0.12 0.11 -0.04 2.40 1.69 2qmyA1 GLN 88 HG3 -0.36 0.26 0.12 -0.04 2.39 2.37 2qmyA1 GLN 88 HE21 -0.10 -0.09 -0.01 -0.04 6.97 6.73 2qmyA1 GLN 88 HE22 -0.33 0.31 0.12 -0.04 7.69 7.75 2qmyA1 LYS 89 H -0.02 0.42 -0.46 -0.55 8.42 7.81 2qmyA1 LYS 89 HA 0.07 0.06 0.37 -0.75 4.32 4.06 2qmyA1 LYS 89 HB2 0.02 0.06 0.09 -0.04 1.87 1.99 2qmyA1 LYS 89 HB3 0.05 0.14 0.08 -0.04 1.79 2.01 2qmyA1 LYS 89 HG2 0.06 -0.01 -0.08 -0.04 1.46 1.39 2qmyA1 LYS 89 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 2qmyA1 LYS 89 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 2qmyA1 LYS 89 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 2qmyA1 LYS 89 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2qmyA1 LYS 89 HE3 0.03 0.00 -0.02 -0.04 2.99 2.95 2qmyA1 LYS 90 H 0.11 0.30 -0.26 -0.55 8.42 8.01 2qmyA1 LYS 90 HA 0.11 0.04 0.38 -0.75 4.32 4.10 2qmyA1 LYS 90 HB2 0.19 0.10 0.08 -0.04 1.87 2.21 2qmyA1 LYS 90 HB3 0.13 -0.09 -0.04 -0.04 1.79 1.75 2qmyA1 LYS 90 HG2 0.09 -0.04 -0.02 -0.04 1.46 1.45 2qmyA1 LYS 90 HG3 0.10 0.31 0.13 -0.04 1.46 1.96 2qmyA1 LYS 90 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 2qmyA1 LYS 90 HD3 0.10 -0.08 -0.11 -0.04 1.68 1.54 2qmyA1 LYS 90 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 2qmyA1 LYS 90 HE3 0.11 0.09 -0.16 -0.04 2.99 2.99 2qmyA1 VAL 91 H 0.24 0.46 -0.15 -0.55 8.24 8.24 2qmyA1 VAL 91 HA 0.28 -0.02 0.37 -0.75 4.13 4.01 2qmyA1 VAL 91 HB 0.59 0.08 0.04 -0.04 2.12 2.79 2qmyA1 VAL 91 HG13 0.43 0.00 -0.15 -0.04 0.97 1.21 2qmyA1 VAL 91 HG23 0.48 0.03 -0.09 -0.04 0.95 1.34 2qmyA1 ARG 92 H 0.30 0.60 -0.14 -0.55 8.46 8.67 2qmyA1 ARG 92 HA 0.15 0.08 0.38 -0.75 4.34 4.19 2qmyA1 ARG 92 HB2 0.43 -0.01 0.10 -0.04 1.90 2.38 2qmyA1 ARG 92 HB3 0.19 0.03 0.13 -0.04 1.80 2.12 2qmyA1 ARG 92 HG2 0.11 -0.03 -0.15 -0.04 1.67 1.55 2qmyA1 ARG 92 HG3 0.11 0.04 0.04 -0.04 1.67 1.82 2qmyA1 ARG 92 HD2 0.13 -0.05 -0.02 -0.04 3.22 3.24 2qmyA1 ARG 92 HD3 0.27 0.02 0.01 -0.04 3.22 3.47 2qmyA1 GLU 93 H 0.13 0.25 -0.38 -0.55 8.60 8.05 2qmyA1 GLU 93 HA 0.06 0.12 0.56 -0.75 4.29 4.27 2qmyA1 GLU 93 HB2 0.08 0.04 0.05 -0.04 2.09 2.22 2qmyA1 GLU 93 HB3 0.05 -0.09 0.02 -0.04 1.99 1.93 2qmyA1 GLU 93 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.31 2qmyA1 GLU 93 HG3 0.07 0.08 0.00 -0.04 2.34 2.45 2qmyA1 ALA 94 H 0.13 0.22 -0.39 -0.55 8.40 7.81 2qmyA1 ALA 94 HA 0.10 -0.08 0.31 -0.75 4.34 3.91 2qmyA1 ALA 94 HB3 0.15 0.01 -0.03 -0.04 1.41 1.49 2qmyA1 ASP 95 H 0.14 0.72 0.45 -0.55 8.40 9.17 2qmyA1 ASP 95 HA 0.10 0.25 0.91 -0.75 4.63 5.13 2qmyA1 ASP 95 HB2 0.09 0.01 0.29 -0.04 2.71 3.05 2qmyA1 ASP 95 HB3 0.07 -0.02 0.15 -0.04 2.70 2.86 2qmyA1 LEU 96 H 0.23 0.26 0.41 -0.55 8.37 8.73 2qmyA1 LEU 96 HA 0.22 0.26 1.00 -0.75 4.35 5.08 2qmyA1 LEU 96 HB2 0.34 0.07 -0.09 -0.04 1.64 1.92 2qmyA1 LEU 96 HB3 0.34 -0.04 0.11 -0.04 1.64 2.01 2qmyA1 LEU 96 HG -0.03 -0.09 -0.42 -0.04 1.64 1.06 2qmyA1 LEU 96 HD13 -0.01 0.04 -0.25 -0.04 0.93 0.66 2qmyA1 LEU 96 HD23 -0.52 -0.01 -0.15 -0.04 0.89 0.17 2qmyA1 VAL 97 H 0.12 0.92 0.33 -0.55 8.24 9.06 2qmyA1 VAL 97 HA -0.06 0.26 1.16 -0.75 4.13 4.74 2qmyA1 VAL 97 HB -0.11 -0.04 0.18 -0.04 2.12 2.11 2qmyA1 VAL 97 HG13 -0.55 -0.04 -0.18 -0.04 0.97 0.16 2qmyA1 VAL 97 HG23 0.30 0.02 -0.15 -0.04 0.95 1.08 2qmyA1 ILE 98 H -0.17 0.72 0.38 -0.55 8.25 8.63 2qmyA1 ILE 98 HA -0.05 0.22 1.04 -0.75 4.18 4.64 2qmyA1 ILE 98 HB -0.03 -0.05 0.09 -0.04 1.89 1.85 2qmyA1 ILE 98 HG12 0.02 0.03 -0.19 -0.04 1.49 1.30 2qmyA1 ILE 98 HG13 -0.05 0.05 -0.24 -0.04 1.21 0.93 2qmyA1 ILE 98 HG23 0.19 -0.02 -0.26 -0.04 0.93 0.80 2qmyA1 ILE 98 HD13 -0.04 -0.00 -0.12 -0.04 0.88 0.67 2qmyA1 PHE 99 H 0.12 0.75 0.36 -0.55 8.34 9.02 2qmyA1 PHE 99 HA -0.04 0.19 0.93 -0.75 4.62 4.95 2qmyA1 PHE 99 HB2 0.12 -0.02 0.25 -0.04 3.15 3.46 2qmyA1 PHE 99 HB3 0.27 -0.03 -0.00 -0.04 3.06 3.26 2qmyA1 PHE 99 HD2 -0.19 0.03 -0.05 -0.04 7.28 7.02 2qmyA1 PHE 99 HE2 -0.57 0.01 -0.09 -0.04 7.38 6.70 2qmyA1 PHE 99 HZ 0.02 0.05 -0.11 -0.04 7.32 7.24 2qmyA1 GLN 100 H 0.11 0.50 0.18 -0.55 8.47 8.71 2qmyA1 GLN 100 HA -0.13 0.34 1.00 -0.75 4.36 4.81 2qmyA1 GLN 100 HB2 0.06 0.04 -0.08 -0.04 2.15 2.13 2qmyA1 GLN 100 HB3 0.23 -0.10 0.10 -0.04 2.02 2.21 2qmyA1 GLN 100 HG2 0.07 0.02 -0.09 -0.04 2.40 2.36 2qmyA1 GLN 100 HG3 0.15 -0.14 -0.24 -0.04 2.39 2.11 2qmyA1 GLN 100 HE21 -0.33 -0.03 -0.23 -0.04 6.97 6.34 2qmyA1 GLN 100 HE22 -0.15 -0.14 -0.09 -0.04 7.69 7.27 2qmyA1 PHE 101 H -0.51 0.67 0.36 -0.55 8.34 8.31 2qmyA1 PHE 101 HA -0.03 0.02 0.61 -0.75 4.62 4.47 2qmyA1 PHE 101 HB2 -0.13 0.06 0.14 -0.04 3.15 3.18 2qmyA1 PHE 101 HB3 -0.08 0.10 -0.21 -0.04 3.06 2.83 2qmyA1 PHE 101 HD2 -0.04 0.10 -0.53 -0.04 7.28 6.77 2qmyA1 PHE 101 HE2 -0.05 0.01 -0.20 -0.04 7.38 7.10 2qmyA1 PHE 101 HZ -0.04 -0.00 -0.19 -0.04 7.32 7.05 2qmyA1 PRO 102 HA -0.00 0.03 0.77 -0.51 4.44 4.73 2qmyA1 PRO 102 HB2 0.19 0.09 0.03 -0.04 2.28 2.56 2qmyA1 PRO 102 HB3 0.19 -0.10 0.13 -0.04 2.02 2.20 2qmyA1 PRO 102 HG2 -0.22 0.04 0.13 -0.04 2.03 1.95 2qmyA1 PRO 102 HG3 -0.04 -0.05 0.16 -0.04 2.03 2.05 2qmyA1 PRO 102 HD2 0.03 0.28 0.40 -0.04 3.68 4.35 2qmyA1 PRO 102 HD3 0.17 0.00 0.21 -0.04 3.65 3.99 2qmyA1 LEU 103 H -0.00 0.68 0.38 -0.55 8.37 8.88 2qmyA1 LEU 103 HA 0.17 0.22 0.42 -0.75 4.35 4.41 2qmyA1 LEU 103 HB2 -0.17 0.05 0.09 -0.04 1.64 1.57 2qmyA1 LEU 103 HB3 -0.07 -0.17 0.16 -0.04 1.64 1.52 2qmyA1 LEU 103 HG -0.11 -0.18 -0.18 -0.04 1.64 1.13 2qmyA1 LEU 103 HD13 -0.30 0.10 -0.22 -0.04 0.93 0.47 2qmyA1 LEU 103 HD23 -0.70 -0.01 -0.05 -0.04 0.89 0.08 2qmyA1 TYR 104 H 0.21 0.79 0.14 -0.55 8.29 8.89 2qmyA1 TYR 104 HA -0.16 0.07 0.80 -0.75 4.56 4.52 2qmyA1 TYR 104 HB2 0.05 0.04 -0.24 -0.04 3.06 2.88 2qmyA1 TYR 104 HB3 0.12 -0.00 -0.12 -0.04 2.98 2.93 2qmyA1 TYR 104 HD2 0.04 0.05 -0.38 -0.04 7.15 6.82 2qmyA1 TYR 104 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.77 2qmyA1 TRP 105 H -0.44 0.15 0.04 -0.55 7.97 7.16 2qmyA1 TRP 105 HA 0.09 0.02 0.32 -0.75 4.62 4.29 2qmyA1 TRP 105 HB2 0.08 0.12 -0.12 -0.04 3.23 3.26 2qmyA1 TRP 105 HB3 0.03 0.06 0.14 -0.04 3.23 3.42 2qmyA1 TRP 105 HD1 0.02 -0.00 -0.13 -0.04 7.22 7.07 2qmyA1 TRP 105 HE1 -0.07 0.00 -0.01 -0.04 10.20 10.09 2qmyA1 TRP 105 HE3 -0.08 0.03 0.01 -0.04 7.59 7.51 2qmyA1 TRP 105 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.36 2qmyA1 TRP 105 HZ3 -0.07 0.02 0.00 -0.04 7.13 7.04 2qmyA1 TRP 105 HH2 -0.04 0.01 0.01 -0.04 7.19 7.13 2qmyA1 PHE 106 H 0.37 0.01 -0.18 -0.55 8.34 7.99 2qmyA1 PHE 106 HA -0.23 -0.05 0.23 -0.75 4.62 3.82 2qmyA1 PHE 106 HB2 0.23 0.15 -0.40 -0.04 3.15 3.09 2qmyA1 PHE 106 HB3 0.27 0.03 0.17 -0.04 3.06 3.48 2qmyA1 PHE 106 HD2 0.22 -0.07 -0.01 -0.04 7.28 7.38 2qmyA1 PHE 106 HE2 0.24 0.03 0.01 -0.04 7.38 7.62 2qmyA1 PHE 106 HZ 0.17 -0.02 0.09 -0.04 7.32 7.52 2qmyA1 SER 107 H 0.21 0.27 -0.92 -0.55 8.46 7.47 2qmyA1 SER 107 HA 0.13 0.17 0.74 -0.75 4.49 4.78 2qmyA1 SER 107 HB2 0.19 0.06 -0.15 -0.04 3.95 4.01 2qmyA1 SER 107 HB3 0.17 0.13 0.02 -0.04 3.93 4.20 2qmyA1 VAL 108 H -0.08 0.14 0.08 -0.55 8.24 7.82 2qmyA1 VAL 108 HA -0.39 0.17 0.67 -0.75 4.13 3.83 2qmyA1 VAL 108 HB -0.62 0.01 -0.01 -0.04 2.12 1.46 2qmyA1 VAL 108 HG13 -1.27 0.01 -0.12 -0.04 0.97 -0.45 2qmyA1 VAL 108 HG23 -0.21 0.00 -0.14 -0.04 0.95 0.57 2qmyA1 PRO 109 HA 0.02 0.09 0.48 -0.51 4.44 4.52 2qmyA1 PRO 109 HB2 -0.26 -0.13 0.07 -0.04 2.28 1.91 2qmyA1 PRO 109 HB3 -0.56 0.01 0.12 -0.04 2.02 1.55 2qmyA1 PRO 109 HG2 -0.43 0.12 0.19 -0.04 2.03 1.86 2qmyA1 PRO 109 HG3 -1.21 0.12 0.09 -0.04 2.03 0.99 2qmyA1 PRO 109 HD2 -0.31 0.05 0.20 -0.04 3.68 3.59 2qmyA1 PRO 109 HD3 -0.13 0.30 0.23 -0.04 3.65 4.01 2qmyA1 ALA 110 H 0.14 0.17 0.16 -0.55 8.40 8.33 2qmyA1 ALA 110 HA 0.04 0.13 0.33 -0.75 4.34 4.08 2qmyA1 ALA 110 HB3 0.09 0.03 0.08 -0.04 1.41 1.57 2qmyA1 ILE 111 H -0.04 0.07 -0.23 -0.55 8.25 7.50 2qmyA1 ILE 111 HA 0.03 0.14 0.34 -0.75 4.18 3.94 2qmyA1 ILE 111 HB -0.21 -0.00 0.01 -0.04 1.89 1.64 2qmyA1 ILE 111 HG12 -0.13 -0.04 -0.19 -0.04 1.49 1.09 2qmyA1 ILE 111 HG13 0.04 0.21 -0.04 -0.04 1.21 1.37 2qmyA1 ILE 111 HG23 -0.70 -0.02 -0.14 -0.04 0.93 0.03 2qmyA1 ILE 111 HD13 -0.35 -0.01 -0.24 -0.04 0.88 0.23 2qmyA1 LEU 112 H -0.14 0.23 -0.34 -0.55 8.37 7.56 2qmyA1 LEU 112 HA -0.12 0.07 0.42 -0.75 4.35 3.98 2qmyA1 LEU 112 HB2 -0.23 -0.06 0.02 -0.04 1.64 1.33 2qmyA1 LEU 112 HB3 -0.25 0.17 0.03 -0.04 1.64 1.54 2qmyA1 LEU 112 HG -0.34 0.01 -0.22 -0.04 1.64 1.04 2qmyA1 LEU 112 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.71 2qmyA1 LEU 112 HD23 -0.53 -0.00 -0.08 -0.04 0.89 0.23 2qmyA1 LYS 113 H -0.04 0.39 -0.21 -0.55 8.42 8.00 2qmyA1 LYS 113 HA -0.01 0.04 0.37 -0.75 4.32 3.96 2qmyA1 LYS 113 HB2 -0.02 0.03 -0.07 -0.04 1.87 1.77 2qmyA1 LYS 113 HB3 0.02 0.06 0.06 -0.04 1.79 1.88 2qmyA1 LYS 113 HG2 0.01 -0.01 -0.05 -0.04 1.46 1.36 2qmyA1 LYS 113 HG3 0.01 0.01 -0.18 -0.04 1.46 1.26 2qmyA1 LYS 113 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 2qmyA1 LYS 113 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2qmyA1 LYS 113 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.92 2qmyA1 LYS 113 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2qmyA1 GLY 114 H 0.09 0.50 -0.24 -0.55 8.43 8.23 2qmyA1 GLY 114 HA2 0.09 0.07 0.41 -0.51 4.01 4.07 2qmyA1 GLY 114 HA3 0.18 0.03 0.35 -0.51 4.01 4.05 2qmyA1 TRP 115 H 0.28 0.28 -0.40 -0.55 7.97 7.59 2qmyA1 TRP 115 HA 0.08 0.02 0.30 -0.75 4.62 4.26 2qmyA1 TRP 115 HB2 -0.36 0.02 0.11 -0.04 3.23 2.95 2qmyA1 TRP 115 HB3 -0.10 0.15 0.14 -0.04 3.23 3.38 2qmyA1 TRP 115 HD1 -1.30 -0.03 -0.04 -0.04 7.22 5.81 2qmyA1 TRP 115 HE1 -0.17 -0.00 -0.05 -0.04 10.20 9.93 2qmyA1 TRP 115 HE3 0.09 0.01 -0.20 -0.04 7.59 7.45 2qmyA1 TRP 115 HZ2 0.04 0.04 -0.12 -0.04 7.44 7.36 2qmyA1 TRP 115 HZ3 0.33 0.03 -0.13 -0.04 7.13 7.32 2qmyA1 TRP 115 HH2 0.20 0.08 -0.13 -0.04 7.19 7.29 2qmyA1 MET 116 H 0.37 0.38 -0.14 -0.55 8.47 8.52 2qmyA1 MET 116 HA 0.16 -0.01 0.31 -0.75 4.52 4.24 2qmyA1 MET 116 HB2 0.08 0.08 0.05 -0.04 2.15 2.32 2qmyA1 MET 116 HB3 0.11 0.01 0.00 -0.04 2.03 2.11 2qmyA1 MET 116 HG2 0.35 -0.02 -0.02 -0.04 2.63 2.91 2qmyA1 MET 116 HG3 0.28 0.19 0.11 -0.04 2.56 3.10 2qmyA1 MET 116 HE3 -0.56 -0.01 -0.08 -0.04 2.10 1.41 2qmyA1 ASP 117 H 0.09 0.52 -0.25 -0.55 8.40 8.21 2qmyA1 ASP 117 HA 0.06 0.01 0.34 -0.75 4.63 4.29 2qmyA1 ASP 117 HB2 0.04 0.14 0.12 -0.04 2.71 2.97 2qmyA1 ASP 117 HB3 -0.00 -0.12 -0.01 -0.04 2.70 2.53 2qmyA1 ARG 118 H 0.09 0.59 -0.18 -0.55 8.46 8.41 2qmyA1 ARG 118 HA 0.21 0.13 0.84 -0.75 4.34 4.77 2qmyA1 ARG 118 HB2 0.15 0.07 0.02 -0.04 1.90 2.09 2qmyA1 ARG 118 HB3 0.12 -0.13 -0.00 -0.04 1.80 1.74 2qmyA1 ARG 118 HG2 0.10 -0.11 -0.21 -0.04 1.67 1.41 2qmyA1 ARG 118 HG3 0.08 0.20 -0.12 -0.04 1.67 1.80 2qmyA1 ARG 118 HD2 0.07 -0.17 -0.06 -0.04 3.22 3.03 2qmyA1 ARG 118 HD3 -0.01 0.16 -0.55 -0.04 3.22 2.77 2qmyA1 VAL 119 H -0.20 0.84 0.14 -0.55 8.24 8.47 2qmyA1 VAL 119 HA -0.23 0.04 0.56 -0.75 4.13 3.75 2qmyA1 VAL 119 HB -1.29 0.05 -0.04 -0.04 2.12 0.80 2qmyA1 VAL 119 HG13 -0.63 -0.00 -0.17 -0.04 0.97 0.13 2qmyA1 VAL 119 HG23 -0.82 -0.01 0.04 -0.04 0.95 0.12 2qmyA1 LEU 120 H -0.09 0.36 -0.17 -0.55 8.37 7.92 2qmyA1 LEU 120 HA 0.24 0.12 0.62 -0.75 4.35 4.58 2qmyA1 LEU 120 HB2 0.12 0.22 0.20 -0.04 1.64 2.13 2qmyA1 LEU 120 HB3 0.21 -0.04 0.11 -0.04 1.64 1.88 2qmyA1 LEU 120 HG -0.02 -0.07 0.02 -0.04 1.64 1.53 2qmyA1 LEU 120 HD13 0.24 -0.01 -0.04 -0.04 0.93 1.07 2qmyA1 LEU 120 HD23 0.26 0.01 -0.18 -0.04 0.89 0.94 2qmyA1 CYS 121 H 0.03 0.35 -0.44 -0.55 8.50 7.89 2qmyA1 CYS 121 HA 0.11 0.13 0.44 -0.75 4.58 4.50 2qmyA1 CYS 121 HB2 -0.07 -0.11 0.01 -0.04 2.97 2.76 2qmyA1 CYS 121 HB3 -0.02 0.17 -0.03 -0.04 2.97 3.05 2qmyA1 GLN 122 H -0.18 0.10 0.14 -0.55 8.47 7.99 2qmyA1 GLN 122 HA -1.65 0.07 0.47 -0.75 4.36 2.50 2qmyA1 GLN 122 HB2 -0.47 -0.01 0.12 -0.04 2.15 1.76 2qmyA1 GLN 122 HB3 -0.39 -0.01 0.21 -0.04 2.02 1.79 2qmyA1 GLN 122 HG2 -1.29 0.08 -0.12 -0.04 2.40 1.02 2qmyA1 GLN 122 HG3 -0.87 -0.01 0.00 -0.04 2.39 1.46 2qmyA1 GLN 122 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2qmyA1 GLN 122 HE22 -0.16 -0.20 0.07 -0.04 7.69 7.36 2qmyA1 GLY 123 H -0.64 0.85 0.39 -0.55 8.43 8.48 2qmyA1 GLY 123 HA2 -0.18 -0.01 0.41 -0.51 4.01 3.72 2qmyA1 GLY 123 HA3 -0.15 0.16 0.89 -0.51 4.01 4.39 2qmyA1 PHE 124 H -0.43 0.28 -0.18 -0.55 8.34 7.45 2qmyA1 PHE 124 HA -0.41 0.24 0.90 -0.75 4.62 4.60 2qmyA1 PHE 124 HB2 -1.08 -0.04 -0.04 -0.04 3.15 1.95 2qmyA1 PHE 124 HB3 -0.43 -0.02 0.10 -0.04 3.06 2.67 2qmyA1 PHE 124 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.23 2qmyA1 PHE 124 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 2qmyA1 PHE 124 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.30 2qmyA1 ALA 125 H -0.10 0.40 0.15 -0.55 8.40 8.30 2qmyA1 ALA 125 HA -0.30 0.24 0.69 -0.75 4.34 4.21 2qmyA1 ALA 125 HB3 0.24 0.01 -0.01 -0.04 1.41 1.60 2qmyA1 PHE 126 H -0.33 0.10 0.12 -0.55 8.34 7.67 2qmyA1 PHE 126 HA -0.14 0.20 0.68 -0.75 4.62 4.61 2qmyA1 PHE 126 HB2 -0.07 -0.02 0.15 -0.04 3.15 3.17 2qmyA1 PHE 126 HB3 0.02 0.13 -0.19 -0.04 3.06 2.99 2qmyA1 PHE 126 HD2 0.11 -0.01 -0.24 -0.04 7.28 7.10 2qmyA1 PHE 126 HE2 0.03 0.12 -0.10 -0.04 7.38 7.38 2qmyA1 PHE 126 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.19 2qmyA1 ASP 127 H 0.16 0.46 0.10 -0.55 8.40 8.57 2qmyA1 ASP 127 HA -0.27 -0.04 0.45 -0.75 4.63 4.02 2qmyA1 ASP 127 HB2 -0.20 0.16 -0.36 -0.04 2.71 2.27 2qmyA1 ASP 127 HB3 -0.10 0.00 -0.08 -0.04 2.70 2.48 2qmyA1 ILE 128 H 0.02 0.11 0.11 -0.55 8.25 7.94 2qmyA1 ILE 128 HA 0.21 0.03 0.33 -0.75 4.18 3.99 2qmyA1 ILE 128 HB 0.12 -0.02 0.09 -0.04 1.89 2.04 2qmyA1 ILE 128 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.41 2qmyA1 ILE 128 HG13 0.01 0.12 -0.44 -0.04 1.21 0.85 2qmyA1 ILE 128 HG23 0.05 0.00 0.10 -0.04 0.93 1.03 2qmyA1 ILE 128 HD13 0.06 -0.00 -0.08 -0.04 0.88 0.82 2qmyA1 PRO 129 HA -0.11 0.04 0.43 -0.51 4.44 4.29 2qmyA1 PRO 129 HB2 -0.08 0.09 -0.05 -0.04 2.28 2.20 2qmyA1 PRO 129 HB3 -0.06 0.02 0.06 -0.04 2.02 1.99 2qmyA1 PRO 129 HG2 -0.02 0.06 0.01 -0.04 2.03 2.03 2qmyA1 PRO 129 HG3 -0.02 0.00 -0.00 -0.04 2.03 1.97 2qmyA1 PRO 129 HD2 -0.05 0.06 -0.15 -0.04 3.68 3.51 2qmyA1 PRO 129 HD3 0.00 -0.02 0.06 -0.04 3.65 3.65 2qmyA1 GLY 130 H -0.17 0.42 -0.36 -0.55 8.43 7.77 2qmyA1 GLY 130 HA2 -0.45 -0.01 0.62 -0.51 4.01 3.67 2qmyA1 GLY 130 HA3 -0.21 0.16 0.26 -0.51 4.01 3.71 2qmyA1 PHE 131 H -0.88 0.14 0.05 -0.55 8.34 7.09 2qmyA1 PHE 131 HA -0.45 0.27 0.79 -0.75 4.62 4.47 2qmyA1 PHE 131 HB2 -1.86 -0.02 0.18 -0.04 3.15 1.41 2qmyA1 PHE 131 HB3 -0.74 -0.04 -0.01 -0.04 3.06 2.23 2qmyA1 PHE 131 HD2 -0.03 -0.02 -0.27 -0.04 7.28 6.92 2qmyA1 PHE 131 HE2 0.08 -0.03 -0.03 -0.04 7.38 7.36 2qmyA1 PHE 131 HZ 0.07 -0.03 -0.02 -0.04 7.32 7.29 2qmyA1 TYR 132 H -0.86 0.59 0.40 -0.55 8.29 7.86 2qmyA1 TYR 132 HA -0.49 0.29 0.38 -0.75 4.56 3.98 2qmyA1 TYR 132 HB2 0.01 0.08 -0.15 -0.04 3.06 2.95 2qmyA1 TYR 132 HB3 -0.33 -0.10 0.24 -0.04 2.98 2.74 2qmyA1 TYR 132 HD2 -0.61 0.03 -0.17 -0.04 7.15 6.36 2qmyA1 TYR 132 HE2 -0.66 0.01 -0.11 -0.04 6.85 6.05 2qmyA1 ASP 133 H 0.09 0.07 0.23 -0.55 8.40 8.24 2qmyA1 ASP 133 HA 0.09 0.12 0.42 -0.75 4.63 4.51 2qmyA1 ASP 133 HB2 0.07 -0.04 0.15 -0.04 2.71 2.85 2qmyA1 ASP 133 HB3 0.06 0.03 0.17 -0.04 2.70 2.91 2qmyA1 SER 134 H -0.05 0.40 -1.15 -0.55 8.46 7.12 2qmyA1 SER 134 HA -0.07 0.19 0.76 -0.75 4.49 4.61 2qmyA1 SER 134 HB2 -0.23 -0.06 0.05 -0.04 3.95 3.67 2qmyA1 SER 134 HB3 -0.16 -0.01 0.14 -0.04 3.93 3.86 2qmyA1 GLY 135 H -0.10 0.55 -0.43 -0.55 8.43 7.91 2qmyA1 GLY 135 HA2 -0.14 0.10 0.35 -0.51 4.01 3.81 2qmyA1 GLY 135 HA3 -0.13 -0.04 -0.42 -0.51 4.01 2.91 2qmyA1 LEU 136 H -0.12 0.20 0.09 -0.55 8.37 8.00 2qmyA1 LEU 136 HA -0.13 0.06 0.42 -0.75 4.35 3.94 2qmyA1 LEU 136 HB2 -0.24 0.14 -0.31 -0.04 1.64 1.19 2qmyA1 LEU 136 HB3 -0.18 0.01 0.05 -0.04 1.64 1.47 2qmyA1 LEU 136 HG -0.13 -0.08 -0.20 -0.04 1.64 1.18 2qmyA1 LEU 136 HD13 -0.19 -0.04 -0.45 -0.04 0.93 0.21 2qmyA1 LEU 136 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.63 2qmyA1 LEU 137 H -0.21 0.48 -0.33 -0.55 8.37 7.76 2qmyA1 LEU 137 HA -0.29 0.22 0.86 -0.75 4.35 4.38 2qmyA1 LEU 137 HB2 -0.50 0.10 -0.04 -0.04 1.64 1.16 2qmyA1 LEU 137 HB3 -0.71 -0.09 0.04 -0.04 1.64 0.85 2qmyA1 LEU 137 HG -0.37 0.02 -0.01 -0.04 1.64 1.25 2qmyA1 LEU 137 HD13 -0.04 -0.06 -0.07 -0.04 0.93 0.72 2qmyA1 LEU 137 HD23 -0.62 0.05 -0.13 -0.04 0.89 0.14 2qmyA1 GLN 138 H -0.16 0.29 -0.27 -0.55 8.47 7.79 2qmyA1 GLN 138 HA -0.12 0.44 0.47 -0.75 4.36 4.41 2qmyA1 GLN 138 HB2 -0.04 -0.09 0.01 -0.04 2.15 1.99 2qmyA1 GLN 138 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.96 2qmyA1 GLN 138 HG2 -0.10 0.33 0.01 -0.04 2.40 2.60 2qmyA1 GLN 138 HG3 -0.08 -0.06 -0.07 -0.04 2.39 2.15 2qmyA1 GLN 138 HE21 -0.05 -0.11 -0.01 -0.04 6.97 6.75 2qmyA1 GLN 138 HE22 -0.08 0.25 -0.20 -0.04 7.69 7.63 2qmyA1 GLY 139 H -0.03 0.18 0.20 -0.55 8.43 8.23 2qmyA1 GLY 139 HA2 -0.00 -0.08 0.38 -0.51 4.01 3.79 2qmyA1 GLY 139 HA3 -0.03 0.18 0.78 -0.51 4.01 4.43 2qmyA1 LYS 140 H -0.13 0.34 -0.19 -0.55 8.42 7.88 2qmyA1 LYS 140 HA 0.08 0.24 0.87 -0.75 4.32 4.76 2qmyA1 LYS 140 HB2 -0.48 0.06 -0.02 -0.04 1.87 1.39 2qmyA1 LYS 140 HB3 0.18 -0.10 -0.12 -0.04 1.79 1.71 2qmyA1 LYS 140 HG2 0.02 0.17 -0.02 -0.04 1.46 1.59 2qmyA1 LYS 140 HG3 -0.11 0.01 -0.19 -0.04 1.46 1.13 2qmyA1 LYS 140 HD2 -0.31 -0.10 -0.05 -0.04 1.69 1.19 2qmyA1 LYS 140 HD3 0.06 -0.06 -0.10 -0.04 1.68 1.54 2qmyA1 LYS 140 HE2 -0.10 -0.05 -0.02 -0.04 2.99 2.79 2qmyA1 LYS 140 HE3 -0.04 -0.16 -0.06 -0.04 2.99 2.69 2qmyA1 LEU 141 H 0.25 0.78 0.37 -0.55 8.37 9.23 2qmyA1 LEU 141 HA 0.24 0.13 0.95 -0.75 4.35 4.93 2qmyA1 LEU 141 HB2 0.21 -0.04 0.23 -0.04 1.64 2.00 2qmyA1 LEU 141 HB3 0.12 -0.03 0.04 -0.04 1.64 1.73 2qmyA1 LEU 141 HG 0.18 0.06 -0.06 -0.04 1.64 1.78 2qmyA1 LEU 141 HD13 0.30 -0.00 -0.03 -0.04 0.93 1.16 2qmyA1 LEU 141 HD23 0.11 -0.00 0.00 -0.04 0.89 0.96 2qmyA1 ALA 142 H 0.15 0.40 0.10 -0.55 8.40 8.50 2qmyA1 ALA 142 HA -0.04 0.30 1.00 -0.75 4.34 4.84 2qmyA1 ALA 142 HB3 -0.40 -0.02 -0.08 -0.04 1.41 0.87 2qmyA1 LEU 143 H 0.08 0.50 0.30 -0.55 8.37 8.71 2qmyA1 LEU 143 HA 0.04 0.12 0.71 -0.75 4.35 4.46 2qmyA1 LEU 143 HB2 0.03 0.08 -0.38 -0.04 1.64 1.32 2qmyA1 LEU 143 HB3 0.08 -0.08 -0.03 -0.04 1.64 1.57 2qmyA1 LEU 143 HG 0.05 0.11 -0.14 -0.04 1.64 1.62 2qmyA1 LEU 143 HD13 0.11 0.01 -0.14 -0.04 0.93 0.87 2qmyA1 LEU 143 HD23 0.12 -0.02 -0.40 -0.04 0.89 0.55 2qmyA1 LEU 144 H 0.03 0.24 0.07 -0.55 8.37 8.16 2qmyA1 LEU 144 HA 0.17 0.20 1.06 -0.75 4.35 5.03 2qmyA1 LEU 144 HB2 0.04 -0.03 0.14 -0.04 1.64 1.75 2qmyA1 LEU 144 HB3 0.10 0.01 -0.05 -0.04 1.64 1.66 2qmyA1 LEU 144 HG 0.06 -0.01 -0.16 -0.04 1.64 1.49 2qmyA1 LEU 144 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 2qmyA1 LEU 144 HD23 0.14 0.03 -0.11 -0.04 0.89 0.91 2qmyA1 SER 145 H -0.14 0.96 0.33 -0.55 8.46 9.06 2qmyA1 SER 145 HA -0.50 0.25 1.05 -0.75 4.49 4.53 2qmyA1 SER 145 HB2 -0.59 0.01 -0.05 -0.04 3.95 3.28 2qmyA1 SER 145 HB3 -0.33 -0.03 0.15 -0.04 3.93 3.68 2qmyA1 VAL 146 H -0.42 0.52 0.21 -0.55 8.24 8.01 2qmyA1 VAL 146 HA -0.73 0.43 1.20 -0.75 4.13 4.27 2qmyA1 VAL 146 HB -0.81 0.03 -0.14 -0.04 2.12 1.16 2qmyA1 VAL 146 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.60 2qmyA1 VAL 146 HG23 -0.26 -0.02 -0.18 -0.04 0.95 0.45 2qmyA1 THR 147 H -0.26 0.38 0.35 -0.55 8.28 8.20 2qmyA1 THR 147 HA -0.17 0.15 0.92 -0.75 4.39 4.53 2qmyA1 THR 147 HB 0.01 0.08 0.09 -0.04 4.32 4.46 2qmyA1 THR 147 HG23 0.14 0.00 -0.15 -0.04 1.22 1.17 2qmyA1 THR 148 H -0.15 0.35 0.11 -0.55 8.28 8.05 2qmyA1 THR 148 HA -0.07 0.22 1.08 -0.75 4.39 4.86 2qmyA1 THR 148 HB 0.07 -0.13 0.16 -0.04 4.32 4.38 2qmyA1 THR 148 HG23 -0.42 0.03 -0.21 -0.04 1.22 0.58 2qmyA1 GLY 149 H 0.07 0.08 0.24 -0.55 8.43 8.27 2qmyA1 GLY 149 HA2 0.01 0.13 0.92 -0.51 4.01 4.56 2qmyA1 GLY 149 HA3 0.01 0.08 0.38 -0.51 4.01 3.96 2qmyA1 GLY 150 H 0.20 -0.01 0.17 -0.55 8.43 8.24 2qmyA1 GLY 150 HA2 0.07 0.10 0.51 -0.51 4.01 4.18 2qmyA1 GLY 150 HA3 0.14 0.07 0.32 -0.51 4.01 4.03 2qmyA1 THR 151 H 0.04 0.12 0.18 -0.55 8.28 8.07 2qmyA1 THR 151 HA 0.08 0.15 0.36 -0.75 4.39 4.22 2qmyA1 THR 151 HB -0.03 0.01 0.11 -0.04 4.32 4.36 2qmyA1 THR 151 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 2qmyA1 ALA 152 H -0.18 0.22 0.11 -0.55 8.40 8.01 2qmyA1 ALA 152 HA -1.42 0.10 0.30 -0.75 4.34 2.57 2qmyA1 ALA 152 HB3 -0.72 0.04 0.07 -0.04 1.41 0.76 2qmyA1 GLU 153 H -0.14 0.01 -0.44 -0.55 8.60 7.47 2qmyA1 GLU 153 HA -0.11 0.12 0.34 -0.75 4.29 3.89 2qmyA1 GLU 153 HB2 -0.08 0.03 0.05 -0.04 2.09 2.05 2qmyA1 GLU 153 HB3 -0.06 -0.08 0.03 -0.04 1.99 1.84 2qmyA1 GLU 153 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 2qmyA1 GLU 153 HG3 -0.05 -0.00 -0.25 -0.04 2.34 1.99 2qmyA1 MET 154 H -0.07 0.20 -0.16 -0.55 8.47 7.90 2qmyA1 MET 154 HA -0.09 -0.02 0.44 -0.75 4.52 4.10 2qmyA1 MET 154 HB2 -0.19 0.13 -0.00 -0.04 2.15 2.05 2qmyA1 MET 154 HB3 -0.18 -0.09 0.15 -0.04 2.03 1.86 2qmyA1 MET 154 HG2 -0.06 0.05 0.09 -0.04 2.63 2.67 2qmyA1 MET 154 HG3 -0.05 -0.07 0.10 -0.04 2.56 2.50 2qmyA1 MET 154 HE3 -0.02 0.04 0.06 -0.04 2.10 2.14 2qmyA1 TYR 155 H -0.01 0.28 -0.77 -0.55 8.29 7.24 2qmyA1 TYR 155 HA 0.04 0.45 0.75 -0.75 4.56 5.05 2qmyA1 TYR 155 HB2 -0.03 0.02 0.07 -0.04 3.06 3.08 2qmyA1 TYR 155 HB3 0.12 -0.18 0.24 -0.04 2.98 3.13 2qmyA1 TYR 155 HD2 0.19 0.13 -0.25 -0.04 7.15 7.18 2qmyA1 TYR 155 HE2 -0.11 -0.05 -0.07 -0.04 6.85 6.58 2qmyA1 THR 156 H -0.03 0.19 -0.40 -0.55 8.28 7.49 2qmyA1 THR 156 HA -0.06 0.16 0.81 -0.75 4.39 4.55 2qmyA1 THR 156 HB -0.05 -0.06 0.09 -0.04 4.32 4.25 2qmyA1 THR 156 HG23 -0.08 0.04 0.00 -0.04 1.22 1.15 2qmyA1 LYS 157 H -0.08 0.21 0.15 -0.55 8.42 8.15 2qmyA1 LYS 157 HA -0.03 -0.03 0.38 -0.75 4.32 3.89 2qmyA1 LYS 157 HB2 -0.04 -0.03 0.14 -0.04 1.87 1.90 2qmyA1 LYS 157 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 2qmyA1 LYS 157 HG2 -0.03 0.06 0.14 -0.04 1.46 1.59 2qmyA1 LYS 157 HG3 -0.16 -0.08 0.14 -0.04 1.46 1.32 2qmyA1 LYS 157 HD2 -0.07 -0.06 0.07 -0.04 1.69 1.59 2qmyA1 LYS 157 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.68 2qmyA1 LYS 157 HE2 -0.16 -0.04 0.07 -0.04 2.99 2.82 2qmyA1 LYS 157 HE3 -0.08 -0.00 0.06 -0.04 2.99 2.93 2qmyA1 THR 158 H -0.01 -0.06 -0.66 -0.55 8.28 7.00 2qmyA1 THR 158 HA 0.03 0.27 0.89 -0.75 4.39 4.83 2qmyA1 THR 158 HB 0.00 0.02 0.15 -0.04 4.32 4.44 2qmyA1 THR 158 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 2qmyA1 GLY 159 H 0.01 0.72 -0.16 -0.55 8.43 8.46 2qmyA1 GLY 159 HA2 -0.02 0.12 0.76 -0.51 4.01 4.37 2qmyA1 GLY 159 HA3 -0.03 0.01 0.32 -0.51 4.01 3.80 2qmyA1 VAL 160 H -0.03 0.03 0.22 -0.55 8.24 7.91 2qmyA1 VAL 160 HA 0.02 0.14 0.43 -0.75 4.13 3.97 2qmyA1 VAL 160 HB 0.01 0.03 0.01 -0.04 2.12 2.13 2qmyA1 VAL 160 HG13 -0.00 0.01 0.07 -0.04 0.97 1.00 2qmyA1 VAL 160 HG23 -0.05 -0.05 0.19 -0.04 0.95 0.99 2qmyA1 ASN 161 H -0.09 0.16 0.09 -0.55 8.53 8.14 2qmyA1 ASN 161 HA 0.30 0.07 0.46 -0.75 4.76 4.83 2qmyA1 ASN 161 HB2 -0.71 0.12 -0.08 -0.04 2.88 2.18 2qmyA1 ASN 161 HB3 0.15 -0.03 0.03 -0.04 2.79 2.90 2qmyA1 ASN 161 HD21 -0.14 -0.08 0.01 -0.04 7.03 6.78 2qmyA1 ASN 161 HD22 -1.05 0.01 -0.11 -0.04 7.74 6.55 2qmyA1 GLY 162 H 0.06 0.04 -0.65 -0.55 8.43 7.33 2qmyA1 GLY 162 HA2 0.18 0.15 0.17 -0.51 4.01 3.99 2qmyA1 GLY 162 HA3 0.40 0.12 0.52 -0.51 4.01 4.55 2qmyA1 ASP 163 H -0.31 0.15 -0.03 -0.55 8.40 7.66 2qmyA1 ASP 163 HA -0.13 0.25 0.07 -0.75 4.63 4.06 2qmyA1 ASP 163 HB2 -0.41 -0.04 0.05 -0.04 2.71 2.26 2qmyA1 ASP 163 HB3 -1.27 0.05 0.12 -0.04 2.70 1.57 2qmyA1 SER 164 H -0.01 0.42 0.23 -0.55 8.46 8.55 2qmyA1 SER 164 HA -0.20 0.05 0.30 -0.75 4.49 3.88 2qmyA1 SER 164 HB2 -0.26 -0.03 0.04 -0.04 3.95 3.65 2qmyA1 SER 164 HB3 0.09 0.02 0.15 -0.04 3.93 4.15 2qmyA1 ARG 165 H -0.37 0.12 -0.37 -0.55 8.46 7.28 2qmyA1 ARG 165 HA -0.18 0.01 0.38 -0.75 4.34 3.80 2qmyA1 ARG 165 HB2 -0.40 0.18 0.09 -0.04 1.90 1.73 2qmyA1 ARG 165 HB3 -0.36 -0.06 0.16 -0.04 1.80 1.50 2qmyA1 ARG 165 HG2 -0.54 -0.07 0.02 -0.04 1.67 1.04 2qmyA1 ARG 165 HG3 -0.49 -0.10 0.06 -0.04 1.67 1.10 2qmyA1 ARG 165 HD2 -0.93 0.21 0.14 -0.04 3.22 2.59 2qmyA1 ARG 165 HD3 -2.46 -0.02 -0.00 -0.04 3.22 0.70 2qmyA1 TYR 166 H -0.20 0.70 -0.34 -0.55 8.29 7.89 2qmyA1 TYR 166 HA 0.42 0.05 0.41 -0.75 4.56 4.69 2qmyA1 TYR 166 HB2 0.18 0.08 0.08 -0.04 3.06 3.37 2qmyA1 TYR 166 HB3 0.27 -0.03 -0.01 -0.04 2.98 3.16 2qmyA1 TYR 166 HD2 0.34 0.03 -0.05 -0.04 7.15 7.43 2qmyA1 TYR 166 HE2 0.14 0.06 0.11 -0.04 6.85 7.12 2qmyA1 PHE 167 H -0.05 0.23 -0.06 -0.55 8.34 7.90 2qmyA1 PHE 167 HA 0.35 0.10 0.53 -0.75 4.62 4.85 2qmyA1 PHE 167 HB2 0.20 0.37 0.24 -0.04 3.15 3.92 2qmyA1 PHE 167 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 2qmyA1 PHE 167 HD2 -0.16 0.02 -0.30 -0.04 7.28 6.80 2qmyA1 PHE 167 HE2 -0.32 -0.06 -0.10 -0.04 7.38 6.86 2qmyA1 PHE 167 HZ -0.33 -0.09 -0.08 -0.04 7.32 6.77 2qmyA1 LEU 168 H -0.15 0.24 -0.56 -0.55 8.37 7.35 2qmyA1 LEU 168 HA 0.28 0.05 0.48 -0.75 4.35 4.40 2qmyA1 LEU 168 HB2 0.19 0.16 0.07 -0.04 1.64 2.02 2qmyA1 LEU 168 HB3 0.22 -0.08 0.04 -0.04 1.64 1.78 2qmyA1 LEU 168 HG -0.68 0.22 -0.05 -0.04 1.64 1.09 2qmyA1 LEU 168 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 2qmyA1 LEU 168 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.97 2qmyA1 TRP 169 H 0.54 0.44 -0.35 -0.55 7.97 8.05 2qmyA1 TRP 169 HA -0.02 -0.07 0.37 -0.75 4.62 4.15 2qmyA1 TRP 169 HB2 0.05 0.05 0.15 -0.04 3.23 3.44 2qmyA1 TRP 169 HB3 0.33 0.23 0.18 -0.04 3.23 3.92 2qmyA1 TRP 169 HD1 0.20 0.06 -0.09 -0.04 7.22 7.35 2qmyA1 TRP 169 HE1 0.12 0.02 -0.06 -0.04 10.20 10.24 2qmyA1 TRP 169 HE3 -1.59 0.03 -0.02 -0.04 7.59 5.97 2qmyA1 TRP 169 HZ2 -0.11 0.04 -0.05 -0.04 7.44 7.27 2qmyA1 TRP 169 HZ3 -0.48 -0.02 -0.49 -0.04 7.13 6.10 2qmyA1 TRP 169 HH2 -0.63 -0.03 -0.06 -0.04 7.19 6.42 2qmyA1 PRO 170 HA -0.07 0.01 0.39 -0.51 4.44 4.26 2qmyA1 PRO 170 HB2 0.15 0.07 -0.03 -0.04 2.28 2.43 2qmyA1 PRO 170 HB3 0.12 0.01 0.07 -0.04 2.02 2.18 2qmyA1 PRO 170 HG2 0.32 0.08 0.06 -0.04 2.03 2.45 2qmyA1 PRO 170 HG3 0.41 -0.00 0.05 -0.04 2.03 2.44 2qmyA1 PRO 170 HD2 0.39 0.43 -0.16 -0.04 3.68 4.30 2qmyA1 PRO 170 HD3 0.64 0.18 0.12 -0.04 3.65 4.55 2qmyA1 LEU 171 H 0.13 0.24 -0.66 -0.55 8.37 7.53 2qmyA1 LEU 171 HA -0.06 0.16 0.76 -0.75 4.35 4.45 2qmyA1 LEU 171 HB2 0.11 0.05 0.11 -0.04 1.64 1.87 2qmyA1 LEU 171 HB3 -0.04 -0.04 -0.07 -0.04 1.64 1.45 2qmyA1 LEU 171 HG 0.14 0.13 -0.05 -0.04 1.64 1.81 2qmyA1 LEU 171 HD13 0.10 -0.03 -0.12 -0.04 0.93 0.84 2qmyA1 LEU 171 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.62 2qmyA1 GLN 172 H 0.10 0.80 0.20 -0.55 8.47 9.02 2qmyA1 GLN 172 HA -0.00 0.04 0.50 -0.75 4.36 4.15 2qmyA1 GLN 172 HB2 0.30 -0.02 0.08 -0.04 2.15 2.47 2qmyA1 GLN 172 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 2qmyA1 GLN 172 HG2 0.03 -0.05 0.02 -0.04 2.40 2.35 2qmyA1 GLN 172 HG3 0.15 0.10 0.12 -0.04 2.39 2.72 2qmyA1 GLN 172 HE21 -0.81 0.02 -0.06 -0.04 6.97 6.08 2qmyA1 GLN 172 HE22 -0.09 -0.02 -0.09 -0.04 7.69 7.45 2qmyA1 HIS 173 H -0.07 0.30 0.04 -0.55 8.41 8.14 2qmyA1 HIS 173 HA 0.02 0.09 0.54 -0.75 4.63 4.52 2qmyA1 HIS 173 HB2 -0.62 -0.04 -0.03 -0.04 3.26 2.53 2qmyA1 HIS 173 HB3 -1.55 0.09 0.13 -0.04 3.20 1.84 2qmyA1 HIS 173 HD2 -0.72 0.01 -0.24 -0.04 6.97 5.97 2qmyA1 HIS 173 HE1 -0.10 0.01 -0.04 -0.04 7.75 7.58 2qmyA1 GLY 174 H -0.45 0.45 -0.01 -0.55 8.43 7.87 2qmyA1 GLY 174 HA2 -0.22 -0.00 0.29 -0.51 4.01 3.57 2qmyA1 GLY 174 HA3 -0.25 0.05 0.27 -0.51 4.01 3.58 2qmyA1 THR 175 H -0.13 0.08 -0.66 -0.55 8.28 7.01 2qmyA1 THR 175 HA -0.17 0.21 0.97 -0.75 4.39 4.64 2qmyA1 THR 175 HB -0.10 0.10 0.22 -0.04 4.32 4.50 2qmyA1 THR 175 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.03 2qmyA1 LEU 176 H -0.04 0.53 0.13 -0.55 8.37 8.43 2qmyA1 LEU 176 HA 0.16 0.04 0.34 -0.75 4.35 4.14 2qmyA1 LEU 176 HB2 0.02 0.20 0.33 -0.04 1.64 2.14 2qmyA1 LEU 176 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2qmyA1 LEU 176 HG -0.13 0.17 0.09 -0.04 1.64 1.73 2qmyA1 LEU 176 HD13 -0.08 -0.05 -0.11 -0.04 0.93 0.64 2qmyA1 LEU 176 HD23 -0.31 -0.01 -0.06 -0.04 0.89 0.47 2qmyA1 HIS 177 H 0.13 0.80 0.23 -0.55 8.41 9.02 2qmyA1 HIS 177 HA 0.10 0.21 0.43 -0.75 4.63 4.61 2qmyA1 HIS 177 HB2 0.02 -0.03 0.17 -0.04 3.26 3.39 2qmyA1 HIS 177 HB3 -0.10 0.12 0.22 -0.04 3.20 3.39 2qmyA1 HIS 177 HD2 0.09 0.15 0.03 -0.04 6.97 7.19 2qmyA1 HIS 177 HE1 0.04 -0.05 0.04 -0.04 7.75 7.74 2qmyA1 PHE 178 H -0.02 0.24 -0.65 -0.55 8.34 7.35 2qmyA1 PHE 178 HA -1.02 -0.16 0.43 -0.75 4.62 3.12 2qmyA1 PHE 178 HB2 -0.60 0.10 -0.09 -0.04 3.15 2.51 2qmyA1 PHE 178 HB3 -0.34 0.27 0.02 -0.04 3.06 2.96 2qmyA1 PHE 178 HD2 -1.04 0.04 -0.07 -0.04 7.28 6.17 2qmyA1 PHE 178 HE2 -0.95 -0.05 -0.04 -0.04 7.38 6.31 2qmyA1 PHE 178 HZ -0.42 -0.04 -0.04 -0.04 7.32 6.77 2qmyA1 CYS 179 H 0.13 0.54 -0.22 -0.55 8.50 8.40 2qmyA1 CYS 179 HA -0.02 0.14 0.83 -0.75 4.58 4.77 2qmyA1 CYS 179 HB2 0.33 0.03 0.10 -0.04 2.97 3.39 2qmyA1 CYS 179 HB3 0.05 0.02 0.21 -0.04 2.97 3.22 2qmyA1 GLY 180 H -0.01 0.44 -0.32 -0.55 8.43 7.99 2qmyA1 GLY 180 HA2 0.00 0.21 0.29 -0.51 4.01 4.00 2qmyA1 GLY 180 HA3 -0.10 0.05 0.56 -0.51 4.01 4.01 2qmyA1 PHE 181 H 0.24 0.26 -0.12 -0.55 8.34 8.17 2qmyA1 PHE 181 HA 0.06 0.30 0.38 -0.75 4.62 4.62 2qmyA1 PHE 181 HB2 0.09 0.06 -0.23 -0.04 3.15 3.03 2qmyA1 PHE 181 HB3 0.09 -0.14 -0.29 -0.04 3.06 2.68 2qmyA1 PHE 181 HD2 0.10 0.04 -0.34 -0.04 7.28 7.03 2qmyA1 PHE 181 HE2 0.15 0.01 -0.21 -0.04 7.38 7.29 2qmyA1 PHE 181 HZ 0.20 -0.01 -0.14 -0.04 7.32 7.33 2qmyA1 LYS 182 H 0.24 0.78 0.30 -0.55 8.42 9.19 2qmyA1 LYS 182 HA 0.07 0.09 0.76 -0.75 4.32 4.49 2qmyA1 LYS 182 HB2 0.11 0.13 0.14 -0.04 1.87 2.21 2qmyA1 LYS 182 HB3 0.06 -0.04 0.09 -0.04 1.79 1.85 2qmyA1 LYS 182 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 2qmyA1 LYS 182 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 2qmyA1 LYS 182 HD2 0.07 0.10 -0.11 -0.04 1.69 1.70 2qmyA1 LYS 182 HD3 0.05 0.04 -0.03 -0.04 1.68 1.70 2qmyA1 LYS 182 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 2qmyA1 LYS 182 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.97 2qmyA1 VAL 183 H 0.02 0.23 -0.02 -0.55 8.24 7.92 2qmyA1 VAL 183 HA 0.01 0.04 0.44 -0.75 4.13 3.86 2qmyA1 VAL 183 HB -0.16 -0.03 0.09 -0.04 2.12 1.98 2qmyA1 VAL 183 HG13 -0.12 0.02 -0.11 -0.04 0.97 0.71 2qmyA1 VAL 183 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 2qmyA1 LEU 184 H -0.01 0.70 0.43 -0.55 8.37 8.95 2qmyA1 LEU 184 HA -0.05 0.07 0.72 -0.75 4.35 4.33 2qmyA1 LEU 184 HB2 -0.00 -0.04 0.09 -0.04 1.64 1.65 2qmyA1 LEU 184 HB3 -0.01 -0.05 0.08 -0.04 1.64 1.62 2qmyA1 LEU 184 HG 0.02 0.07 0.02 -0.04 1.64 1.71 2qmyA1 LEU 184 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2qmyA1 LEU 184 HD23 0.00 0.00 -0.19 -0.04 0.89 0.67 2qmyA1 ALA 185 H -0.03 0.15 0.14 -0.55 8.40 8.11 2qmyA1 ALA 185 HA -0.07 0.05 0.44 -0.75 4.34 4.01 2qmyA1 ALA 185 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2qmyA1 PRO 186 HA -0.03 0.08 0.52 -0.51 4.44 4.50 2qmyA1 PRO 186 HB2 -0.03 -0.03 -0.05 -0.04 2.28 2.13 2qmyA1 PRO 186 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 2qmyA1 PRO 186 HG2 0.08 -0.01 0.04 -0.04 2.03 2.09 2qmyA1 PRO 186 HG3 0.16 -0.00 0.03 -0.04 2.03 2.18 2qmyA1 PRO 186 HD2 0.13 0.05 0.22 -0.04 3.68 4.04 2qmyA1 PRO 186 HD3 -0.06 0.17 0.21 -0.04 3.65 3.93 2qmyA1 GLN 187 H -0.18 0.76 0.38 -0.55 8.47 8.88 2qmyA1 GLN 187 HA -0.12 0.14 0.83 -0.75 4.36 4.47 2qmyA1 GLN 187 HB2 -0.19 0.11 0.00 -0.04 2.15 2.02 2qmyA1 GLN 187 HB3 -0.70 -0.07 0.24 -0.04 2.02 1.45 2qmyA1 GLN 187 HG2 -1.31 -0.03 -0.06 -0.04 2.40 0.96 2qmyA1 GLN 187 HG3 -0.46 -0.07 -0.27 -0.04 2.39 1.56 2qmyA1 GLN 187 HE21 0.15 0.02 -0.19 -0.04 6.97 6.91 2qmyA1 GLN 187 HE22 0.02 -0.05 -0.13 -0.04 7.69 7.48 2qmyA1 ILE 188 H -0.18 0.24 0.05 -0.55 8.25 7.81 2qmyA1 ILE 188 HA -0.38 0.41 1.12 -0.75 4.18 4.58 2qmyA1 ILE 188 HB -0.63 -0.03 0.10 -0.04 1.89 1.29 2qmyA1 ILE 188 HG12 -0.21 0.02 -0.21 -0.04 1.49 1.06 2qmyA1 ILE 188 HG13 -0.17 -0.00 -0.35 -0.04 1.21 0.64 2qmyA1 ILE 188 HG23 -0.92 -0.04 -0.21 -0.04 0.93 -0.27 2qmyA1 ILE 188 HD13 -0.10 0.00 -0.08 -0.04 0.88 0.66 2qmyA1 SER 189 H -0.29 0.70 0.27 -0.55 8.46 8.59 2qmyA1 SER 189 HA -0.07 0.17 0.80 -0.75 4.49 4.64 2qmyA1 SER 189 HB2 0.10 -0.07 0.17 -0.04 3.95 4.10 2qmyA1 SER 189 HB3 0.17 -0.01 0.04 -0.04 3.93 4.10 2qmyA1 PHE 190 H -0.08 0.32 -0.04 -0.55 8.34 7.99 2qmyA1 PHE 190 HA -0.06 -0.10 0.33 -0.75 4.62 4.05 2qmyA1 PHE 190 HB2 -0.03 0.04 0.12 -0.04 3.15 3.24 2qmyA1 PHE 190 HB3 0.00 -0.12 -0.01 -0.04 3.06 2.89 2qmyA1 PHE 190 HD2 0.01 0.09 -0.03 -0.04 7.28 7.31 2qmyA1 PHE 190 HE2 -0.15 0.05 -0.01 -0.04 7.38 7.22 2qmyA1 PHE 190 HZ -0.07 0.04 0.02 -0.04 7.32 7.27 2qmyA1 ALA 191 H 0.10 0.05 -0.12 -0.55 8.40 7.88 2qmyA1 ALA 191 HA -0.01 0.24 0.34 -0.75 4.34 4.15 2qmyA1 ALA 191 HB3 0.04 -0.02 -0.17 -0.04 1.41 1.22 2qmyA1 PRO 192 HA -0.38 0.10 0.44 -0.51 4.44 4.09 2qmyA1 PRO 192 HB2 -0.99 -0.01 -0.01 -0.04 2.28 1.23 2qmyA1 PRO 192 HB3 -1.40 0.06 0.04 -0.04 2.02 0.68 2qmyA1 PRO 192 HG2 -0.18 -0.05 0.09 -0.04 2.03 1.84 2qmyA1 PRO 192 HG3 -0.20 -0.04 0.07 -0.04 2.03 1.82 2qmyA1 PRO 192 HD2 -0.10 0.49 0.35 -0.04 3.68 4.38 2qmyA1 PRO 192 HD3 -0.19 0.45 0.07 -0.04 3.65 3.94 2qmyA1 GLU 193 H -0.11 0.11 -0.14 -0.55 8.60 7.91 2qmyA1 GLU 193 HA -0.07 0.09 0.44 -0.75 4.29 3.99 2qmyA1 GLU 193 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 2qmyA1 GLU 193 HB3 -0.03 0.05 0.02 -0.04 1.99 2.00 2qmyA1 GLU 193 HG2 -0.01 0.02 0.04 -0.04 2.34 2.34 2qmyA1 GLU 193 HG3 -0.03 -0.07 0.06 -0.04 2.34 2.26 2qmyA1 ILE 194 H -0.05 0.01 -0.25 -0.55 8.25 7.41 2qmyA1 ILE 194 HA -0.03 0.07 0.49 -0.75 4.18 3.95 2qmyA1 ILE 194 HB -0.02 0.09 0.12 -0.04 1.89 2.04 2qmyA1 ILE 194 HG12 -0.01 0.02 0.03 -0.04 1.49 1.48 2qmyA1 ILE 194 HG13 -0.02 -0.08 0.07 -0.04 1.21 1.14 2qmyA1 ILE 194 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2qmyA1 ILE 194 HD13 0.00 -0.02 0.06 -0.04 0.88 0.89 2qmyA1 ALA 195 H -0.07 0.32 -0.11 -0.55 8.40 7.99 2qmyA1 ALA 195 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 2qmyA1 ALA 195 HB3 -0.08 -0.01 0.09 -0.04 1.41 1.37 2qmyA1 SER 196 H -0.02 -0.02 0.20 -0.55 8.46 8.07 2qmyA1 SER 196 HA -0.01 0.36 0.87 -0.75 4.49 4.96 2qmyA1 SER 196 HB2 -0.00 -0.01 0.19 -0.04 3.95 4.09 2qmyA1 SER 196 HB3 -0.01 0.15 0.09 -0.04 3.93 4.12 2qmyA1 GLU 197 H 0.00 0.24 0.17 -0.55 8.60 8.47 2qmyA1 GLU 197 HA 0.02 0.10 0.36 -0.75 4.29 4.03 2qmyA1 GLU 197 HB2 0.01 -0.02 0.18 -0.04 2.09 2.21 2qmyA1 GLU 197 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 2qmyA1 GLU 197 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 2qmyA1 GLU 197 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 2qmyA1 GLU 198 H 0.01 0.08 -0.18 -0.55 8.60 7.96 2qmyA1 GLU 198 HA 0.02 0.13 0.39 -0.75 4.29 4.08 2qmyA1 GLU 198 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 2qmyA1 GLU 198 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 2qmyA1 GLU 198 HG2 0.01 0.09 0.03 -0.04 2.34 2.42 2qmyA1 GLU 198 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 2qmyA1 GLU 199 H 0.01 0.01 -0.12 -0.55 8.60 7.95 2qmyA1 GLU 199 HA 0.02 0.10 0.43 -0.75 4.29 4.08 2qmyA1 GLU 199 HB2 -0.02 -0.04 0.19 -0.04 2.09 2.18 2qmyA1 GLU 199 HB3 -0.00 0.07 0.07 -0.04 1.99 2.08 2qmyA1 GLU 199 HG2 0.00 0.08 0.05 -0.04 2.34 2.43 2qmyA1 GLU 199 HG3 -0.00 -0.09 0.11 -0.04 2.34 2.32 2qmyA1 ARG 200 H 0.01 0.85 -0.07 -0.55 8.46 8.70 2qmyA1 ARG 200 HA 0.03 0.01 0.44 -0.75 4.34 4.06 2qmyA1 ARG 200 HB2 0.04 0.04 0.03 -0.04 1.90 1.97 2qmyA1 ARG 200 HB3 0.17 -0.04 -0.06 -0.04 1.80 1.83 2qmyA1 ARG 200 HG2 -0.33 -0.10 0.01 -0.04 1.67 1.21 2qmyA1 ARG 200 HG3 -0.10 -0.05 -0.14 -0.04 1.67 1.34 2qmyA1 ARG 200 HD2 -0.01 -0.11 -0.09 -0.04 3.22 2.96 2qmyA1 ARG 200 HD3 -0.11 0.41 -0.07 -0.04 3.22 3.41 2qmyA1 LYS 201 H 0.06 0.71 -0.07 -0.55 8.42 8.56 2qmyA1 LYS 201 HA 0.08 -0.01 0.39 -0.75 4.32 4.04 2qmyA1 LYS 201 HB2 0.04 0.13 0.18 -0.04 1.87 2.17 2qmyA1 LYS 201 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 2qmyA1 LYS 201 HG2 0.05 0.06 0.12 -0.04 1.46 1.64 2qmyA1 LYS 201 HG3 0.03 -0.06 -0.00 -0.04 1.46 1.39 2qmyA1 LYS 201 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 2qmyA1 LYS 201 HD3 0.05 -0.04 0.02 -0.04 1.68 1.66 2qmyA1 LYS 201 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 2qmyA1 LYS 201 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.95 2qmyA1 GLY 202 H 0.06 0.33 -0.51 -0.55 8.43 7.76 2qmyA1 GLY 202 HA2 0.05 0.05 0.48 -0.51 4.01 4.07 2qmyA1 GLY 202 HA3 0.05 0.06 0.31 -0.51 4.01 3.92 2qmyA1 MET 203 H 0.12 0.42 -0.09 -0.55 8.47 8.38 2qmyA1 MET 203 HA 0.11 0.05 0.50 -0.75 4.52 4.42 2qmyA1 MET 203 HB2 0.45 0.07 0.17 -0.04 2.15 2.79 2qmyA1 MET 203 HB3 0.24 -0.06 0.02 -0.04 2.03 2.19 2qmyA1 MET 203 HG2 0.07 -0.04 0.03 -0.04 2.63 2.65 2qmyA1 MET 203 HG3 0.07 0.39 0.12 -0.04 2.56 3.10 2qmyA1 MET 203 HE3 0.04 -0.03 -0.08 -0.04 2.10 1.99 2qmyA1 VAL 204 H 0.17 0.52 -0.04 -0.55 8.24 8.35 2qmyA1 VAL 204 HA 0.08 0.01 0.35 -0.75 4.13 3.82 2qmyA1 VAL 204 HB -0.01 -0.01 -0.00 -0.04 2.12 2.06 2qmyA1 VAL 204 HG13 -0.16 0.03 -0.01 -0.04 0.97 0.79 2qmyA1 VAL 204 HG23 0.05 0.03 -0.04 -0.04 0.95 0.95 2qmyA1 ALA 205 H 0.08 0.22 -0.72 -0.55 8.40 7.44 2qmyA1 ALA 205 HA 0.03 0.05 0.45 -0.75 4.34 4.12 2qmyA1 ALA 205 HB3 0.04 0.08 0.11 -0.04 1.41 1.59 2qmyA1 ALA 206 H 0.09 0.46 -0.05 -0.55 8.40 8.36 2qmyA1 ALA 206 HA 0.06 0.03 0.43 -0.75 4.34 4.11 2qmyA1 ALA 206 HB3 0.09 0.03 0.12 -0.04 1.41 1.60 2qmyA1 TRP 207 H 0.25 0.40 -0.32 -0.55 7.97 7.76 2qmyA1 TRP 207 HA -0.06 0.03 0.34 -0.75 4.62 4.17 2qmyA1 TRP 207 HB2 -0.07 -0.00 0.04 -0.04 3.23 3.16 2qmyA1 TRP 207 HB3 -0.09 0.15 0.10 -0.04 3.23 3.35 2qmyA1 TRP 207 HD1 -0.15 -0.05 0.04 -0.04 7.22 7.02 2qmyA1 TRP 207 HE1 -0.13 0.13 -0.07 -0.04 10.20 10.08 2qmyA1 TRP 207 HE3 -0.07 -0.00 0.03 -0.04 7.59 7.51 2qmyA1 TRP 207 HZ2 -0.11 -0.01 -0.12 -0.04 7.44 7.15 2qmyA1 TRP 207 HZ3 -0.09 0.06 -0.09 -0.04 7.13 6.97 2qmyA1 TRP 207 HH2 -0.11 0.02 -0.14 -0.04 7.19 6.92 2qmyA1 SER 208 H 0.04 0.44 -0.17 -0.55 8.46 8.23 2qmyA1 SER 208 HA -0.40 0.05 0.39 -0.75 4.49 3.77 2qmyA1 SER 208 HB2 -0.12 -0.01 0.00 -0.04 3.95 3.77 2qmyA1 SER 208 HB3 -0.13 -0.03 0.08 -0.04 3.93 3.80 2qmyA1 GLN 209 H -0.02 0.56 -0.20 -0.55 8.47 8.26 2qmyA1 GLN 209 HA -0.06 0.03 0.41 -0.75 4.36 3.99 2qmyA1 GLN 209 HB2 0.01 0.05 0.19 -0.04 2.15 2.36 2qmyA1 GLN 209 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.90 2qmyA1 GLN 209 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.32 2qmyA1 GLN 209 HG3 -0.01 0.13 0.05 -0.04 2.39 2.52 2qmyA1 GLN 209 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 2qmyA1 GLN 209 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2qmyA1 ARG 210 H -0.03 0.61 -0.18 -0.55 8.46 8.32 2qmyA1 ARG 210 HA -0.05 0.02 0.44 -0.75 4.34 4.00 2qmyA1 ARG 210 HB2 0.06 -0.02 0.09 -0.04 1.90 1.99 2qmyA1 ARG 210 HB3 0.06 0.14 0.12 -0.04 1.80 2.08 2qmyA1 ARG 210 HG2 -0.07 -0.03 -0.28 -0.04 1.67 1.26 2qmyA1 ARG 210 HG3 0.00 -0.04 0.01 -0.04 1.67 1.60 2qmyA1 ARG 210 HD2 0.14 -0.03 -0.04 -0.04 3.22 3.25 2qmyA1 ARG 210 HD3 0.36 -0.01 -0.07 -0.04 3.22 3.45 2qmyA1 LEU 211 H -0.34 0.39 -0.31 -0.55 8.37 7.56 2qmyA1 LEU 211 HA -0.44 -0.02 0.36 -0.75 4.35 3.49 2qmyA1 LEU 211 HB2 -0.47 0.14 0.11 -0.04 1.64 1.38 2qmyA1 LEU 211 HB3 -0.45 -0.04 0.05 -0.04 1.64 1.16 2qmyA1 LEU 211 HG -1.49 0.25 0.02 -0.04 1.64 0.39 2qmyA1 LEU 211 HD13 -1.04 -0.02 -0.09 -0.04 0.93 -0.26 2qmyA1 LEU 211 HD23 -0.87 -0.02 -0.05 -0.04 0.89 -0.09 2qmyA1 GLN 212 H -0.16 0.33 -0.74 -0.55 8.47 7.35 2qmyA1 GLN 212 HA -0.09 0.09 0.50 -0.75 4.36 4.11 2qmyA1 GLN 212 HB2 -0.06 0.12 0.08 -0.04 2.15 2.24 2qmyA1 GLN 212 HB3 -0.04 -0.06 0.06 -0.04 2.02 1.94 2qmyA1 GLN 212 HG2 -0.08 -0.04 -0.01 -0.04 2.40 2.22 2qmyA1 GLN 212 HG3 -0.11 0.24 0.10 -0.04 2.39 2.59 2qmyA1 GLN 212 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.80 2qmyA1 GLN 212 HE22 -0.06 0.00 -0.08 -0.04 7.69 7.52 2qmyA1 THR 213 H -0.12 0.42 -0.15 -0.55 8.28 7.88 2qmyA1 THR 213 HA -0.01 0.24 0.95 -0.75 4.39 4.82 2qmyA1 THR 213 HB -0.00 -0.06 0.16 -0.04 4.32 4.38 2qmyA1 THR 213 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.01 2qmyA1 ILE 214 H -0.30 0.27 -0.17 -0.55 8.25 7.51 2qmyA1 ILE 214 HA -0.17 0.04 0.37 -0.75 4.18 3.66 2qmyA1 ILE 214 HB -0.65 0.05 -0.13 -0.04 1.89 1.11 2qmyA1 ILE 214 HG12 -0.64 -0.04 0.00 -0.04 1.49 0.77 2qmyA1 ILE 214 HG13 -0.47 0.01 0.04 -0.04 1.21 0.75 2qmyA1 ILE 214 HG23 -0.24 0.00 -0.07 -0.04 0.93 0.58 2qmyA1 ILE 214 HD13 -1.49 -0.07 -0.06 -0.04 0.88 -0.78 2qmyA1 TRP 215 H -0.28 0.13 -0.36 -0.55 7.97 6.91 2qmyA1 TRP 215 HA -0.01 0.13 0.38 -0.75 4.62 4.36 2qmyA1 TRP 215 HB2 -0.02 0.00 -0.06 -0.04 3.23 3.11 2qmyA1 TRP 215 HB3 -0.01 0.04 0.06 -0.04 3.23 3.27 2qmyA1 TRP 215 HD1 -0.03 0.05 -0.03 -0.04 7.22 7.17 2qmyA1 TRP 215 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 2qmyA1 TRP 215 HE3 -0.00 0.08 -0.05 -0.04 7.59 7.58 2qmyA1 TRP 215 HZ2 -0.03 -0.01 -0.11 -0.04 7.44 7.25 2qmyA1 TRP 215 HZ3 0.01 0.07 -0.15 -0.04 7.13 7.03 2qmyA1 TRP 215 HH2 -0.00 -0.01 -0.12 -0.04 7.19 7.02 2qmyA1 LYS 216 H 0.06 0.41 -0.58 -0.55 8.42 7.75 2qmyA1 LYS 216 HA 0.09 0.12 0.71 -0.75 4.32 4.49 2qmyA1 LYS 216 HB2 0.06 -0.09 0.08 -0.04 1.87 1.89 2qmyA1 LYS 216 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.75 2qmyA1 LYS 216 HG2 0.03 -0.07 0.01 -0.04 1.46 1.40 2qmyA1 LYS 216 HG3 0.04 -0.00 0.08 -0.04 1.46 1.54 2qmyA1 LYS 216 HD2 0.08 0.09 -0.07 -0.04 1.69 1.74 2qmyA1 LYS 216 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.65 2qmyA1 LYS 216 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.93 2qmyA1 LYS 216 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 2qmyA1 GLU 217 H 0.00 0.16 -0.11 -0.55 8.60 8.11 2qmyA1 GLU 217 HA 0.01 -0.07 0.36 -0.75 4.29 3.85 2qmyA1 GLU 217 HB2 -0.02 0.15 0.06 -0.04 2.09 2.24 2qmyA1 GLU 217 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 2qmyA1 GLU 217 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2qmyA1 GLU 217 HG3 -0.06 0.02 0.07 -0.04 2.34 2.32 2qmyA1 GLU 218 H 0.01 0.02 0.16 -0.55 8.60 8.24 2qmyA1 GLU 218 HA 0.02 0.25 0.79 -0.75 4.29 4.60 2qmyA1 GLU 218 HB2 0.01 -0.12 0.11 -0.04 2.09 2.06 2qmyA1 GLU 218 HB3 0.01 0.08 -0.03 -0.04 1.99 2.02 2qmyA1 GLU 218 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 2qmyA1 GLU 218 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 2qmyA1 PRO 219 HA -0.03 0.04 0.31 -0.51 4.44 4.25 2qmyA1 PRO 219 HB2 -0.02 -0.04 0.00 -0.04 2.28 2.18 2qmyA1 PRO 219 HB3 -0.01 -0.00 -0.05 -0.04 2.02 1.92 2qmyA1 PRO 219 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 2qmyA1 PRO 219 HG3 0.04 0.11 0.02 -0.04 2.03 2.15 2qmyA1 PRO 219 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 2qmyA1 PRO 219 HD3 0.03 0.29 0.25 -0.04 3.65 4.18 2qmyA1 ILE 220 H -0.14 0.47 0.31 -0.55 8.25 8.34 2qmyA1 ILE 220 HA -0.17 0.07 0.41 -0.75 4.18 3.74 2qmyA1 ILE 220 HB -0.31 -0.03 -0.05 -0.04 1.89 1.47 2qmyA1 ILE 220 HG12 -1.10 -0.07 -0.08 -0.04 1.49 0.21 2qmyA1 ILE 220 HG13 -1.17 0.02 -0.06 -0.04 1.21 -0.05 2qmyA1 ILE 220 HG23 -0.67 -0.00 -0.29 -0.04 0.93 -0.07 2qmyA1 ILE 220 HD13 0.10 -0.00 0.02 -0.04 0.88 0.96 2qmyA1 PRO 221 HA -0.08 0.14 0.50 -0.51 4.44 4.49 2qmyA1 PRO 221 HB2 0.07 -0.08 0.12 -0.04 2.28 2.34 2qmyA1 PRO 221 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2qmyA1 PRO 221 HG2 0.12 -0.08 0.16 -0.04 2.03 2.19 2qmyA1 PRO 221 HG3 0.13 0.04 0.09 -0.04 2.03 2.26 2qmyA1 PRO 221 HD2 -0.18 0.04 0.17 -0.04 3.68 3.67 2qmyA1 PRO 221 HD3 -0.03 0.22 0.16 -0.04 3.65 3.96 2qmyA1 CYS 222 H -0.22 0.45 0.10 -0.55 8.50 8.28 2qmyA1 CYS 222 HA -0.09 -0.00 0.33 -0.75 4.58 4.06 2qmyA1 CYS 222 HB2 -0.25 0.13 0.10 -0.04 2.97 2.91 2qmyA1 CYS 222 HB3 -0.51 0.02 0.21 -0.04 2.97 2.64 2qmyA1 THR 223 H 0.33 0.35 0.41 -0.55 8.28 8.81 2qmyA1 THR 223 HA 0.29 0.25 0.87 -0.75 4.39 5.05 2qmyA1 THR 223 HB 0.22 -0.07 0.13 -0.04 4.32 4.56 2qmyA1 THR 223 HG23 0.13 0.05 -0.35 -0.04 1.22 1.02 2qmyA1 ALA 224 H 0.25 0.24 0.16 -0.55 8.40 8.51 2qmyA1 ALA 224 HA -0.14 0.09 0.43 -0.75 4.34 3.97 2qmyA1 ALA 224 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2qmyA1 HIS 225 H 0.29 0.05 -0.30 -0.55 8.41 7.90 2qmyA1 HIS 225 HA 0.08 0.03 0.46 -0.75 4.63 4.44 2qmyA1 HIS 225 HB2 0.09 -0.01 0.06 -0.04 3.26 3.37 2qmyA1 HIS 225 HB3 0.14 0.02 0.04 -0.04 3.20 3.35 2qmyA1 HIS 225 HD2 0.04 -0.19 0.11 -0.04 6.97 6.88 2qmyA1 HIS 225 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 2qmyA1 TRP 226 H 0.37 0.05 -0.14 -0.55 7.97 7.71 2qmyA1 TRP 226 HA -0.21 0.08 0.31 -0.75 4.62 4.05 2qmyA1 TRP 226 HB2 -0.04 0.11 0.19 -0.04 3.23 3.44 2qmyA1 TRP 226 HB3 -0.01 -0.04 0.16 -0.04 3.23 3.31 2qmyA1 TRP 226 HD1 -0.10 0.00 0.03 -0.04 7.22 7.11 2qmyA1 TRP 226 HE1 -0.10 -0.00 -0.01 -0.04 10.20 10.05 2qmyA1 TRP 226 HE3 -1.49 -0.00 -0.29 -0.04 7.59 5.77 2qmyA1 TRP 226 HZ2 -0.13 -0.00 -0.01 -0.04 7.44 7.26 2qmyA1 TRP 226 HZ3 -0.55 -0.04 -0.06 -0.04 7.13 6.43 2qmyA1 TRP 226 HH2 -0.19 -0.04 -0.02 -0.04 7.19 6.89 2qmyA1 HIS 227 H 0.45 0.20 -0.27 -0.55 8.41 8.25 2qmyA1 HIS 227 HA -0.31 0.05 0.49 -0.75 4.63 4.11 2qmyA1 HIS 227 HB2 -1.04 -0.06 0.13 -0.04 3.26 2.25 2qmyA1 HIS 227 HB3 -0.54 0.12 -0.04 -0.04 3.20 2.70 2qmyA1 HIS 227 HD2 0.40 0.05 -0.12 -0.04 6.97 7.25 2qmyA1 HIS 227 HE1 0.17 -0.08 -0.10 -0.04 7.75 7.70 2qmyA1 PHE 228 H -0.37 0.25 0.06 -0.55 8.34 7.72 2qmyA1 PHE 228 HA 0.23 0.12 0.81 -0.75 4.62 5.03 2qmyA1 PHE 228 HB2 -0.05 0.01 0.07 -0.04 3.15 3.13 2qmyA1 PHE 228 HB3 -0.00 -0.03 0.07 -0.04 3.06 3.06 2qmyA1 PHE 228 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.21 2qmyA1 PHE 228 HE2 -0.92 0.02 0.06 -0.04 7.38 6.50 2qmyA1 PHE 228 HZ -1.41 -0.02 0.04 -0.04 7.32 5.88 2qmyA1 GLY 229 H 0.14 0.11 0.12 -0.55 8.43 8.25 2qmyA1 GLY 229 HA2 0.16 -0.06 0.31 -0.51 4.01 3.91 2qmyA1 GLY 229 HA3 0.38 -0.04 0.42 -0.51 4.01 4.26 2qmyA1 GLN 230 H 0.22 0.02 0.06 -0.55 8.47 8.22 2qmyA1 GLN 230 HA -0.05 0.22 0.39 -0.75 4.36 4.17 2qmyA1 GLN 230 HB2 0.02 0.16 -0.17 -0.04 2.15 2.11 2qmyA1 GLN 230 HB3 0.04 -0.04 0.02 -0.04 2.02 1.99 2qmyA1 GLN 230 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 2qmyA1 GLN 230 HG3 0.00 -0.03 0.05 -0.04 2.39 2.37 2qmyA1 GLN 230 HE21 -0.06 -0.03 0.04 -0.04 6.97 6.87 2qmyA1 GLN 230 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.61