============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 9 1.000 34.187 0.443 6.044 -99.200 -91.000 PHE 15 1.000 37.372 14.592 15.257 -99.200 -91.000 PHE 25 1.000 32.306 -0.666 1.316 -99.200 -91.000 HIS 27 0.900 32.538 8.695 -4.477 -99.200 -91.000 PHE 38 1.000 27.780 -3.384 -0.016 -99.200 -91.000 PHE 44 1.000 28.498 1.727 14.702 -99.200 -91.000 TYR 49 0.840 38.968 8.220 24.645 -99.200 -91.000 HIS 50 0.900 37.457 13.165 18.894 -99.200 -91.000 HIS 57 0.900 37.714 22.192 8.066 -99.200 -91.000 HIS 66 0.900 40.681 12.802 -3.400 -99.200 -91.000 HIS 72 0.900 29.478 8.703 11.554 -99.200 -91.000 HIS 81 0.900 26.520 -0.965 17.200 -99.200 -91.000 PHE 82 1.000 31.585 -6.855 17.904 -99.200 -91.000 TYR 85 0.840 26.749 -2.645 11.413 -99.200 -91.000 TYR 87 0.840 32.347 -8.843 5.055 -99.200 -91.000 PHE 114 1.000 38.591 -0.780 3.971 -99.200 -91.000 TRP 117 1.040 38.949 -7.453 1.419 -99.200 -91.000 TRP6 117 1.020 38.161 -7.271 3.650 -99.200 -91.000 TRP 132 1.040 43.014 14.624 16.315 -99.200 -91.000 TRP6 132 1.020 44.119 15.286 18.313 -99.200 -91.000 TYR 133 0.840 48.650 13.554 18.998 -99.200 -91.000 PHE 139 1.000 43.250 14.037 8.935 -99.200 -91.000 TYR 141 0.840 49.675 6.259 2.458 -99.200 -91.000 PHE 143 1.000 39.712 10.059 -1.036 -99.200 -91.000 TYR 148 0.840 45.204 -0.876 -3.847 -99.200 -91.000 PHE 149 1.000 43.919 -1.113 2.234 -99.200 -91.000 PHE 153 1.000 34.021 -5.672 1.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1qB1 GLU 3 HA -0.01 0.06 0.13 -0.75 4.29 3.71 1d1qB1 GLU 3 HB2 -0.01 -0.06 0.17 -0.04 2.09 2.16 1d1qB1 GLU 3 HB3 -0.01 0.19 0.08 -0.04 1.99 2.21 1d1qB1 GLU 3 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1d1qB1 GLU 3 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 1d1qB1 LYS 4 H -0.01 0.13 0.09 -0.55 8.42 8.08 1d1qB1 LYS 4 HA -0.01 0.18 1.00 -0.75 4.32 4.73 1d1qB1 LYS 4 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.73 1d1qB1 LYS 4 HB3 -0.01 -0.00 0.14 -0.04 1.79 1.89 1d1qB1 LYS 4 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.37 1d1qB1 LYS 4 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.34 1d1qB1 LYS 4 HD2 -0.01 0.07 -0.26 -0.04 1.69 1.45 1d1qB1 LYS 4 HD3 -0.00 -0.08 -0.08 -0.04 1.68 1.48 1d1qB1 LYS 4 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1d1qB1 LYS 4 HE3 -0.00 0.05 0.03 -0.04 2.99 3.03 1d1qB1 PRO 5 HA -0.01 0.03 0.54 -0.51 4.44 4.49 1d1qB1 PRO 5 HB2 -0.00 0.17 0.03 -0.04 2.28 2.44 1d1qB1 PRO 5 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.06 1d1qB1 PRO 5 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 1d1qB1 PRO 5 HG3 -0.00 -0.02 0.09 -0.04 2.03 2.06 1d1qB1 PRO 5 HD2 -0.01 0.13 0.20 -0.04 3.68 3.97 1d1qB1 PRO 5 HD3 -0.01 0.07 0.23 -0.04 3.65 3.91 1d1qB1 LYS 6 H -0.01 -0.02 0.15 -0.55 8.42 7.98 1d1qB1 LYS 6 HA -0.08 0.27 0.38 -0.75 4.32 4.15 1d1qB1 LYS 6 HB2 0.00 -0.12 0.01 -0.04 1.87 1.71 1d1qB1 LYS 6 HB3 0.01 -0.10 -0.25 -0.04 1.79 1.42 1d1qB1 LYS 6 HG2 -0.01 0.17 -0.32 -0.04 1.46 1.25 1d1qB1 LYS 6 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1d1qB1 LYS 6 HD2 0.02 -0.13 -0.09 -0.04 1.69 1.45 1d1qB1 LYS 6 HD3 0.05 -0.03 -0.56 -0.04 1.68 1.10 1d1qB1 LYS 6 HE2 0.05 0.07 0.00 -0.04 2.99 3.07 1d1qB1 LYS 6 HE3 0.04 0.12 -0.15 -0.04 2.99 2.96 1d1qB1 ILE 7 H -0.12 0.58 0.39 -0.55 8.25 8.55 1d1qB1 ILE 7 HA 0.06 0.19 0.94 -0.75 4.18 4.62 1d1qB1 ILE 7 HB 0.27 -0.11 0.07 -0.04 1.89 2.09 1d1qB1 ILE 7 HG12 -0.33 0.25 0.09 -0.04 1.49 1.46 1d1qB1 ILE 7 HG13 -0.05 -0.13 -0.11 -0.04 1.21 0.88 1d1qB1 ILE 7 HG23 0.08 0.06 -0.13 -0.04 0.93 0.90 1d1qB1 ILE 7 HD13 0.19 -0.00 -0.12 -0.04 0.88 0.91 1d1qB1 SER 8 H 0.16 0.17 0.29 -0.55 8.46 8.52 1d1qB1 SER 8 HA 0.24 0.36 1.10 -0.75 4.49 5.43 1d1qB1 SER 8 HB2 -0.02 0.07 0.24 -0.04 3.95 4.20 1d1qB1 SER 8 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 1d1qB1 VAL 9 H 0.21 0.66 0.40 -0.55 8.24 8.96 1d1qB1 VAL 9 HA 0.00 0.23 1.08 -0.75 4.13 4.69 1d1qB1 VAL 9 HB -0.38 -0.02 0.09 -0.04 2.12 1.77 1d1qB1 VAL 9 HG13 -1.29 -0.02 -0.19 -0.04 0.97 -0.57 1d1qB1 VAL 9 HG23 0.00 0.02 -0.25 -0.04 0.95 0.68 1d1qB1 ALA 10 H -0.41 0.71 0.33 -0.55 8.40 8.49 1d1qB1 ALA 10 HA -0.43 0.21 0.90 -0.75 4.34 4.27 1d1qB1 ALA 10 HB3 -0.95 -0.01 -0.07 -0.04 1.41 0.33 1d1qB1 PHE 11 H -0.17 0.64 0.36 -0.55 8.34 8.62 1d1qB1 PHE 11 HA -0.30 0.23 0.95 -0.75 4.62 4.76 1d1qB1 PHE 11 HB2 -0.28 0.01 0.21 -0.04 3.15 3.05 1d1qB1 PHE 11 HB3 -0.27 -0.10 0.04 -0.04 3.06 2.69 1d1qB1 PHE 11 HD2 -0.56 0.05 -0.06 -0.04 7.28 6.67 1d1qB1 PHE 11 HE2 -1.49 0.03 -0.12 -0.04 7.38 5.76 1d1qB1 PHE 11 HZ -2.07 0.06 -0.11 -0.04 7.32 5.16 1d1qB1 ILE 12 H -0.04 0.91 0.31 -0.55 8.25 8.88 1d1qB1 ILE 12 HA 0.03 0.34 1.06 -0.75 4.18 4.86 1d1qB1 ILE 12 HB -0.01 -0.05 -0.13 -0.04 1.89 1.65 1d1qB1 ILE 12 HG12 -0.15 0.04 -0.37 -0.04 1.49 0.98 1d1qB1 ILE 12 HG13 -0.12 0.05 -0.24 -0.04 1.21 0.86 1d1qB1 ILE 12 HG23 0.03 0.00 -0.17 -0.04 0.93 0.75 1d1qB1 ILE 12 HD13 -0.08 0.02 -0.38 -0.04 0.88 0.40 1d1qB1 ALA 13 H 0.05 0.44 0.32 -0.55 8.40 8.67 1d1qB1 ALA 13 HA 0.06 0.09 0.67 -0.75 4.34 4.41 1d1qB1 ALA 13 HB3 0.06 -0.03 0.21 -0.04 1.41 1.60 1d1qB1 LEU 14 H 0.08 0.05 0.25 -0.55 8.37 8.20 1d1qB1 LEU 14 HA 0.06 0.19 0.84 -0.75 4.35 4.69 1d1qB1 LEU 14 HB2 0.08 0.04 0.11 -0.04 1.64 1.84 1d1qB1 LEU 14 HB3 0.09 -0.11 0.23 -0.04 1.64 1.82 1d1qB1 LEU 14 HG 0.16 0.01 -0.24 -0.04 1.64 1.52 1d1qB1 LEU 14 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 1d1qB1 LEU 14 HD23 0.12 0.02 0.01 -0.04 0.89 1.00 1d1qB1 GLY 15 H 0.11 -0.05 0.18 -0.55 8.43 8.12 1d1qB1 GLY 15 HA2 0.15 0.24 0.61 -0.51 4.01 4.50 1d1qB1 GLY 15 HA3 0.23 0.07 0.24 -0.51 4.01 4.04 1d1qB1 ASN 16 H 0.11 -0.15 -0.16 -0.55 8.53 7.77 1d1qB1 ASN 16 HA 0.06 -0.04 0.06 -0.75 4.76 4.09 1d1qB1 ASN 16 HB2 0.12 -0.00 -0.50 -0.04 2.88 2.46 1d1qB1 ASN 16 HB3 0.17 0.22 0.15 -0.04 2.79 3.28 1d1qB1 ASN 16 HD21 -0.25 0.10 -0.42 -0.04 7.03 6.42 1d1qB1 ASN 16 HD22 -0.03 -0.21 -0.26 -0.04 7.74 7.20 1d1qB1 PHE 17 H 0.15 -0.37 -0.09 -0.55 8.34 7.47 1d1qB1 PHE 17 HA -0.01 0.40 0.76 -0.75 4.62 5.01 1d1qB1 PHE 17 HB2 -0.29 0.22 -0.41 -0.04 3.15 2.62 1d1qB1 PHE 17 HB3 -0.27 -0.22 -0.05 -0.04 3.06 2.48 1d1qB1 PHE 17 HD2 -0.13 0.05 -0.09 -0.04 7.28 7.07 1d1qB1 PHE 17 HE2 0.24 0.14 -0.05 -0.04 7.38 7.67 1d1qB1 PHE 17 HZ 0.14 0.03 -0.03 -0.04 7.32 7.41 1d1qB1 CYS 18 H 0.12 -0.19 0.12 -0.55 8.50 8.00 1d1qB1 CYS 18 HA 0.08 0.28 0.96 -0.75 4.58 5.15 1d1qB1 CYS 18 HB2 0.10 -0.20 0.23 -0.04 2.97 3.06 1d1qB1 CYS 18 HB3 -0.02 0.13 0.02 -0.04 2.97 3.07 1d1qB1 ARG 19 H 0.04 -0.08 0.16 -0.55 8.46 8.03 1d1qB1 ARG 19 HA -0.01 0.27 0.47 -0.75 4.34 4.32 1d1qB1 ARG 19 HB2 0.03 -0.18 0.14 -0.04 1.90 1.85 1d1qB1 ARG 19 HB3 0.02 0.15 -0.05 -0.04 1.80 1.88 1d1qB1 ARG 19 HG2 -0.03 0.16 -0.07 -0.04 1.67 1.70 1d1qB1 ARG 19 HG3 -0.03 -0.17 0.04 -0.04 1.67 1.47 1d1qB1 ARG 19 HD2 0.05 0.14 -0.11 -0.04 3.22 3.25 1d1qB1 ARG 19 HD3 0.02 0.16 -0.65 -0.04 3.22 2.72 1d1qB1 SER 20 H 0.01 -0.15 -0.02 -0.55 8.46 7.76 1d1qB1 SER 20 HA -0.05 0.16 0.28 -0.75 4.49 4.12 1d1qB1 SER 20 HB2 -0.03 0.29 -0.08 -0.04 3.95 4.09 1d1qB1 SER 20 HB3 0.02 -0.05 -0.26 -0.04 3.93 3.60 1d1qB1 PRO 21 HA -0.37 0.14 0.30 -0.51 4.44 4.00 1d1qB1 PRO 21 HB2 -0.10 0.09 -0.26 -0.04 2.28 1.97 1d1qB1 PRO 21 HB3 -0.17 0.12 -0.16 -0.04 2.02 1.76 1d1qB1 PRO 21 HG2 -0.02 0.11 -0.54 -0.04 2.03 1.53 1d1qB1 PRO 21 HG3 -0.08 0.20 -0.45 -0.04 2.03 1.66 1d1qB1 PRO 21 HD2 -0.04 0.07 -0.89 -0.04 3.68 2.78 1d1qB1 PRO 21 HD3 -0.02 -0.25 -0.33 -0.04 3.65 3.01 1d1qB1 MET 22 H -0.08 0.16 -0.47 -0.55 8.47 7.53 1d1qB1 MET 22 HA -0.07 0.09 0.35 -0.75 4.52 4.13 1d1qB1 MET 22 HB2 0.01 0.06 0.10 -0.04 2.15 2.27 1d1qB1 MET 22 HB3 -0.05 0.05 0.09 -0.04 2.03 2.08 1d1qB1 MET 22 HG2 -0.12 0.01 -0.20 -0.04 2.63 2.27 1d1qB1 MET 22 HG3 0.05 0.05 -0.02 -0.04 2.56 2.60 1d1qB1 MET 22 HE3 0.24 0.01 -0.01 -0.04 2.10 2.30 1d1qB1 ALA 23 H -0.19 0.51 -0.16 -0.55 8.40 8.01 1d1qB1 ALA 23 HA -0.35 0.03 0.33 -0.75 4.34 3.59 1d1qB1 ALA 23 HB3 -0.61 0.01 0.03 -0.04 1.41 0.80 1d1qB1 GLU 24 H -0.31 0.47 -0.17 -0.55 8.60 8.04 1d1qB1 GLU 24 HA -0.16 0.04 0.29 -0.75 4.29 3.71 1d1qB1 GLU 24 HB2 -0.12 -0.02 -0.12 -0.04 2.09 1.79 1d1qB1 GLU 24 HB3 -0.20 0.06 0.05 -0.04 1.99 1.86 1d1qB1 GLU 24 HG2 -0.05 0.04 -0.34 -0.04 2.34 1.95 1d1qB1 GLU 24 HG3 -0.02 0.00 -0.31 -0.04 2.34 1.97 1d1qB1 ALA 25 H -0.16 0.53 -0.19 -0.55 8.40 8.03 1d1qB1 ALA 25 HA -0.05 0.04 0.40 -0.75 4.34 3.98 1d1qB1 ALA 25 HB3 -0.06 0.04 0.06 -0.04 1.41 1.40 1d1qB1 ILE 26 H -0.17 0.68 -0.08 -0.55 8.25 8.13 1d1qB1 ILE 26 HA -0.11 0.04 0.38 -0.75 4.18 3.73 1d1qB1 ILE 26 HB -0.27 0.04 0.06 -0.04 1.89 1.69 1d1qB1 ILE 26 HG12 -0.53 0.01 -0.01 -0.04 1.49 0.91 1d1qB1 ILE 26 HG13 -0.23 0.06 0.04 -0.04 1.21 1.04 1d1qB1 ILE 26 HG23 -0.30 -0.01 -0.22 -0.04 0.93 0.35 1d1qB1 ILE 26 HD13 -0.71 -0.03 -0.07 -0.04 0.88 0.02 1d1qB1 PHE 27 H -0.14 0.65 -0.16 -0.55 8.34 8.13 1d1qB1 PHE 27 HA -0.18 -0.00 0.31 -0.75 4.62 4.00 1d1qB1 PHE 27 HB2 -0.55 0.04 0.07 -0.04 3.15 2.67 1d1qB1 PHE 27 HB3 -0.23 0.06 0.06 -0.04 3.06 2.91 1d1qB1 PHE 27 HD2 -0.16 -0.01 -0.10 -0.04 7.28 6.97 1d1qB1 PHE 27 HE2 -0.64 0.04 -0.06 -0.04 7.38 6.67 1d1qB1 PHE 27 HZ -0.24 0.06 -0.12 -0.04 7.32 6.97 1d1qB1 LYS 28 H -0.01 0.63 -0.15 -0.55 8.42 8.33 1d1qB1 LYS 28 HA -0.16 0.01 0.42 -0.75 4.32 3.84 1d1qB1 LYS 28 HB2 -0.02 0.15 0.17 -0.04 1.87 2.13 1d1qB1 LYS 28 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.67 1d1qB1 LYS 28 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 1d1qB1 LYS 28 HG3 0.03 0.11 0.05 -0.04 1.46 1.60 1d1qB1 LYS 28 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1d1qB1 LYS 28 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.60 1d1qB1 LYS 28 HE2 0.03 -0.04 0.07 -0.04 2.99 3.01 1d1qB1 LYS 28 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1d1qB1 HIS 29 H 0.02 0.51 -0.26 -0.55 8.41 8.14 1d1qB1 HIS 29 HA -0.07 -0.02 0.40 -0.75 4.63 4.18 1d1qB1 HIS 29 HB2 -0.05 0.00 0.15 -0.04 3.26 3.33 1d1qB1 HIS 29 HB3 -0.09 0.15 0.24 -0.04 3.20 3.45 1d1qB1 HIS 29 HD2 -0.05 -0.02 -0.11 -0.04 6.97 6.75 1d1qB1 HIS 29 HE1 0.01 0.05 0.04 -0.04 7.75 7.81 1d1qB1 GLU 30 H -0.14 0.57 -0.11 -0.55 8.60 8.38 1d1qB1 GLU 30 HA -0.22 0.02 0.39 -0.75 4.29 3.73 1d1qB1 GLU 30 HB2 -0.33 0.08 0.07 -0.04 2.09 1.87 1d1qB1 GLU 30 HB3 -0.20 -0.02 -0.05 -0.04 1.99 1.68 1d1qB1 GLU 30 HG2 -0.06 0.16 0.03 -0.04 2.34 2.43 1d1qB1 GLU 30 HG3 -0.11 -0.06 -0.03 -0.04 2.34 2.10 1d1qB1 VAL 31 H -0.41 0.55 -0.20 -0.55 8.24 7.63 1d1qB1 VAL 31 HA -0.25 0.04 0.35 -0.75 4.13 3.52 1d1qB1 VAL 31 HB -0.35 0.13 0.16 -0.04 2.12 2.02 1d1qB1 VAL 31 HG13 -0.11 -0.02 -0.31 -0.04 0.97 0.50 1d1qB1 VAL 31 HG23 -1.11 0.06 -0.03 -0.04 0.95 -0.17 1d1qB1 GLU 32 H -0.18 0.65 -0.13 -0.55 8.60 8.39 1d1qB1 GLU 32 HA -0.08 -0.07 0.42 -0.75 4.29 3.80 1d1qB1 GLU 32 HB2 -0.15 0.16 0.20 -0.04 2.09 2.26 1d1qB1 GLU 32 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.84 1d1qB1 GLU 32 HG2 -0.04 -0.07 0.04 -0.04 2.34 2.22 1d1qB1 GLU 32 HG3 -0.08 0.01 0.06 -0.04 2.34 2.28 1d1qB1 LYS 33 H -0.26 0.63 -0.02 -0.55 8.42 8.21 1d1qB1 LYS 33 HA -0.14 -0.01 0.42 -0.75 4.32 3.84 1d1qB1 LYS 33 HB2 -0.23 0.09 0.15 -0.04 1.87 1.83 1d1qB1 LYS 33 HB3 -0.14 -0.05 0.03 -0.04 1.79 1.59 1d1qB1 LYS 33 HG2 -0.74 0.06 0.01 -0.04 1.46 0.75 1d1qB1 LYS 33 HG3 -0.20 -0.06 0.03 -0.04 1.46 1.20 1d1qB1 LYS 33 HD2 -0.19 -0.02 0.03 -0.04 1.69 1.47 1d1qB1 LYS 33 HD3 -0.15 -0.02 0.05 -0.04 1.68 1.52 1d1qB1 LYS 33 HE2 -0.15 -0.05 -0.10 -0.04 2.99 2.65 1d1qB1 LYS 33 HE3 -0.31 -0.04 0.07 -0.04 2.99 2.67 1d1qB1 ALA 34 H -0.12 0.34 -0.54 -0.55 8.40 7.54 1d1qB1 ALA 34 HA -0.05 0.10 0.66 -0.75 4.34 4.30 1d1qB1 ALA 34 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.39 1d1qB1 ASN 35 H -0.06 0.49 -0.33 -0.55 8.53 8.08 1d1qB1 ASN 35 HA -0.02 -0.02 0.37 -0.75 4.76 4.34 1d1qB1 ASN 35 HB2 -0.01 0.21 0.08 -0.04 2.88 3.12 1d1qB1 ASN 35 HB3 -0.01 -0.11 0.25 -0.04 2.79 2.89 1d1qB1 ASN 35 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.91 1d1qB1 ASN 35 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.62 1d1qB1 LEU 36 H -0.01 0.65 -0.09 -0.55 8.37 8.38 1d1qB1 LEU 36 HA 0.06 0.22 0.77 -0.75 4.35 4.64 1d1qB1 LEU 36 HB2 0.09 0.00 0.06 -0.04 1.64 1.75 1d1qB1 LEU 36 HB3 0.23 -0.04 0.13 -0.04 1.64 1.91 1d1qB1 LEU 36 HG 0.02 0.18 -0.29 -0.04 1.64 1.50 1d1qB1 LEU 36 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1d1qB1 LEU 36 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1d1qB1 GLU 37 H 0.04 0.14 -0.33 -0.55 8.60 7.91 1d1qB1 GLU 37 HA 0.13 0.05 0.29 -0.75 4.29 4.00 1d1qB1 GLU 37 HB2 0.03 -0.01 0.04 -0.04 2.09 2.11 1d1qB1 GLU 37 HB3 0.05 0.05 -0.04 -0.04 1.99 2.01 1d1qB1 GLU 37 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1d1qB1 GLU 37 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.27 1d1qB1 ASN 38 H 0.05 0.13 -0.23 -0.55 8.53 7.93 1d1qB1 ASN 38 HA 0.05 0.10 0.41 -0.75 4.76 4.56 1d1qB1 ASN 38 HB2 0.02 0.01 0.11 -0.04 2.88 2.97 1d1qB1 ASN 38 HB3 0.02 -0.06 0.07 -0.04 2.79 2.79 1d1qB1 ASN 38 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 1d1qB1 ASN 38 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 1d1qB1 ARG 39 H 0.09 0.44 -0.52 -0.55 8.46 7.92 1d1qB1 ARG 39 HA -0.11 0.18 0.69 -0.75 4.34 4.36 1d1qB1 ARG 39 HB2 -0.25 0.08 0.05 -0.04 1.90 1.74 1d1qB1 ARG 39 HB3 -0.35 -0.01 0.09 -0.04 1.80 1.49 1d1qB1 ARG 39 HG2 -0.00 -0.11 -0.07 -0.04 1.67 1.45 1d1qB1 ARG 39 HG3 -0.03 -0.01 -0.00 -0.04 1.67 1.59 1d1qB1 ARG 39 HD2 -0.04 0.01 -0.22 -0.04 3.22 2.93 1d1qB1 ARG 39 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.07 1d1qB1 PHE 40 H 0.19 0.50 -0.12 -0.55 8.34 8.36 1d1qB1 PHE 40 HA 0.08 0.16 1.12 -0.75 4.62 5.23 1d1qB1 PHE 40 HB2 0.06 0.02 0.02 -0.04 3.15 3.21 1d1qB1 PHE 40 HB3 0.10 -0.05 -0.14 -0.04 3.06 2.92 1d1qB1 PHE 40 HD2 0.10 0.10 -0.11 -0.04 7.28 7.33 1d1qB1 PHE 40 HE2 0.17 -0.03 -0.12 -0.04 7.38 7.35 1d1qB1 PHE 40 HZ 0.31 -0.02 -0.12 -0.04 7.32 7.45 1d1qB1 ASN 41 H 0.18 0.52 0.12 -0.55 8.53 8.81 1d1qB1 ASN 41 HA 0.08 0.18 0.78 -0.75 4.76 5.05 1d1qB1 ASN 41 HB2 0.04 0.03 -0.06 -0.04 2.88 2.85 1d1qB1 ASN 41 HB3 0.05 -0.13 0.05 -0.04 2.79 2.72 1d1qB1 ASN 41 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 1d1qB1 ASN 41 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 1d1qB1 LYS 42 H 0.08 0.09 0.15 -0.55 8.42 8.19 1d1qB1 LYS 42 HA 0.10 0.24 0.91 -0.75 4.32 4.81 1d1qB1 LYS 42 HB2 -0.07 -0.04 0.04 -0.04 1.87 1.76 1d1qB1 LYS 42 HB3 0.15 -0.01 -0.10 -0.04 1.79 1.79 1d1qB1 LYS 42 HG2 0.04 0.06 -0.08 -0.04 1.46 1.43 1d1qB1 LYS 42 HG3 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1d1qB1 LYS 42 HD2 -0.20 0.04 -0.07 -0.04 1.69 1.41 1d1qB1 LYS 42 HD3 -0.09 -0.04 -0.10 -0.04 1.68 1.41 1d1qB1 LYS 42 HE2 0.02 0.03 -0.06 -0.04 2.99 2.94 1d1qB1 LYS 42 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 1d1qB1 ILE 43 H 0.11 0.31 0.13 -0.55 8.25 8.25 1d1qB1 ILE 43 HA 0.08 0.30 0.90 -0.75 4.18 4.71 1d1qB1 ILE 43 HB 0.06 -0.01 0.12 -0.04 1.89 2.02 1d1qB1 ILE 43 HG12 0.07 0.01 -0.03 -0.04 1.49 1.51 1d1qB1 ILE 43 HG13 0.11 -0.02 -0.50 -0.04 1.21 0.76 1d1qB1 ILE 43 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1d1qB1 ILE 43 HD13 -0.24 0.01 -0.12 -0.04 0.88 0.49 1d1qB1 ASP 44 H -0.03 0.57 0.38 -0.55 8.40 8.76 1d1qB1 ASP 44 HA -0.07 0.21 0.89 -0.75 4.63 4.91 1d1qB1 ASP 44 HB2 -0.07 -0.03 -0.07 -0.04 2.71 2.49 1d1qB1 ASP 44 HB3 -0.52 -0.02 0.10 -0.04 2.70 2.23 1d1qB1 SER 45 H -0.38 0.32 0.21 -0.55 8.46 8.07 1d1qB1 SER 45 HA -0.14 0.21 0.82 -0.75 4.49 4.62 1d1qB1 SER 45 HB2 -0.16 -0.10 -0.06 -0.04 3.95 3.58 1d1qB1 SER 45 HB3 -0.18 0.05 -0.10 -0.04 3.93 3.66 1d1qB1 PHE 46 H 0.06 0.57 0.34 -0.55 8.34 8.76 1d1qB1 PHE 46 HA 0.03 0.29 0.77 -0.75 4.62 4.96 1d1qB1 PHE 46 HB2 -0.15 -0.08 -0.17 -0.04 3.15 2.71 1d1qB1 PHE 46 HB3 -0.06 0.02 -0.07 -0.04 3.06 2.91 1d1qB1 PHE 46 HD2 -0.22 -0.01 -0.42 -0.04 7.28 6.58 1d1qB1 PHE 46 HE2 -0.47 0.02 -0.16 -0.04 7.38 6.73 1d1qB1 PHE 46 HZ -0.24 0.03 -0.11 -0.04 7.32 6.96 1d1qB1 GLY 47 H 0.19 0.66 0.40 -0.55 8.43 9.13 1d1qB1 GLY 47 HA2 0.08 -0.03 0.83 -0.51 4.01 4.39 1d1qB1 GLY 47 HA3 0.09 0.02 -0.02 -0.51 4.01 3.59 1d1qB1 THR 48 H 0.04 0.38 0.44 -0.55 8.28 8.59 1d1qB1 THR 48 HA 0.02 0.12 0.64 -0.75 4.39 4.42 1d1qB1 THR 48 HB 0.01 0.07 0.09 -0.04 4.32 4.45 1d1qB1 THR 48 HG23 0.04 0.04 0.03 -0.04 1.22 1.29 1d1qB1 SER 49 H -0.04 0.30 0.06 -0.55 8.46 8.24 1d1qB1 SER 49 HA -0.25 0.31 0.92 -0.75 4.49 4.71 1d1qB1 SER 49 HB2 -1.31 0.01 0.14 -0.04 3.95 2.75 1d1qB1 SER 49 HB3 -0.30 -0.02 0.04 -0.04 3.93 3.62 1d1qB1 ASN 50 H -0.46 0.20 0.13 -0.55 8.53 7.85 1d1qB1 ASN 50 HA -0.05 0.19 0.75 -0.75 4.76 4.90 1d1qB1 ASN 50 HB2 -0.03 0.03 0.16 -0.04 2.88 3.00 1d1qB1 ASN 50 HB3 -0.07 0.07 0.01 -0.04 2.79 2.76 1d1qB1 ASN 50 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.98 1d1qB1 ASN 50 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 1d1qB1 TYR 51 H -0.32 0.03 -0.22 -0.55 8.29 7.23 1d1qB1 TYR 51 HA -0.20 0.15 0.26 -0.75 4.56 4.02 1d1qB1 TYR 51 HB2 -0.16 -0.09 -0.01 -0.04 3.06 2.76 1d1qB1 TYR 51 HB3 -0.40 0.06 0.06 -0.04 2.98 2.65 1d1qB1 TYR 51 HD2 -0.10 0.00 -0.04 -0.04 7.15 6.97 1d1qB1 TYR 51 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.80 1d1qB1 HIS 52 H 0.05 0.06 -0.51 -0.55 8.41 7.46 1d1qB1 HIS 52 HA -0.11 0.25 0.74 -0.75 4.63 4.76 1d1qB1 HIS 52 HB2 -0.00 0.21 -0.07 -0.04 3.26 3.36 1d1qB1 HIS 52 HB3 -0.07 0.03 0.10 -0.04 3.20 3.22 1d1qB1 HIS 52 HD2 -0.17 -0.20 -0.16 -0.04 6.97 6.39 1d1qB1 HIS 52 HE1 -0.74 0.02 -0.03 -0.04 7.75 6.96 1d1qB1 VAL 53 H 0.02 0.40 -0.15 -0.55 8.24 7.96 1d1qB1 VAL 53 HA 0.07 -0.00 0.15 -0.75 4.13 3.59 1d1qB1 VAL 53 HB 0.01 0.08 0.14 -0.04 2.12 2.32 1d1qB1 VAL 53 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 1d1qB1 VAL 53 HG23 0.03 -0.06 0.01 -0.04 0.95 0.89 1d1qB1 GLY 54 H 0.04 0.92 0.29 -0.55 8.43 9.13 1d1qB1 GLY 54 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1d1qB1 GLY 54 HA3 0.03 0.07 0.46 -0.51 4.01 4.06 1d1qB1 GLU 55 H 0.11 0.44 -0.22 -0.55 8.60 8.39 1d1qB1 GLU 55 HA 0.11 0.12 0.74 -0.75 4.29 4.50 1d1qB1 GLU 55 HB2 0.26 0.03 0.09 -0.04 2.09 2.42 1d1qB1 GLU 55 HB3 0.29 0.05 0.06 -0.04 1.99 2.34 1d1qB1 GLU 55 HG2 0.10 -0.02 -0.05 -0.04 2.34 2.33 1d1qB1 GLU 55 HG3 0.08 0.13 -0.25 -0.04 2.34 2.27 1d1qB1 SER 56 H 0.13 0.07 0.22 -0.55 8.46 8.33 1d1qB1 SER 56 HA 0.09 0.43 0.66 -0.75 4.49 4.91 1d1qB1 SER 56 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 1d1qB1 SER 56 HB3 0.06 -0.00 0.19 -0.04 3.93 4.13 1d1qB1 PRO 57 HA -0.27 0.05 0.49 -0.51 4.44 4.20 1d1qB1 PRO 57 HB2 -0.12 -0.01 -0.08 -0.04 2.28 2.03 1d1qB1 PRO 57 HB3 -0.12 0.02 0.03 -0.04 2.02 1.90 1d1qB1 PRO 57 HG2 -0.00 0.02 -0.12 -0.04 2.03 1.89 1d1qB1 PRO 57 HG3 0.06 0.02 -0.09 -0.04 2.03 1.97 1d1qB1 PRO 57 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 1d1qB1 PRO 57 HD3 0.08 0.33 0.24 -0.04 3.65 4.26 1d1qB1 ASP 58 H -1.10 0.49 0.22 -0.55 8.40 7.46 1d1qB1 ASP 58 HA -0.60 0.10 0.40 -0.75 4.63 3.77 1d1qB1 ASP 58 HB2 -0.70 -0.00 0.00 -0.04 2.71 1.97 1d1qB1 ASP 58 HB3 -0.14 -0.13 0.12 -0.04 2.70 2.51 1d1qB1 HIS 59 H 0.04 0.19 0.20 -0.55 8.41 8.29 1d1qB1 HIS 59 HA -0.11 0.17 0.39 -0.75 4.63 4.33 1d1qB1 HIS 59 HB2 -0.04 0.09 0.16 -0.04 3.26 3.43 1d1qB1 HIS 59 HB3 -0.09 -0.04 0.08 -0.04 3.20 3.11 1d1qB1 HIS 59 HD2 -0.04 0.05 0.05 -0.04 6.97 6.98 1d1qB1 HIS 59 HE1 -0.06 0.03 -0.02 -0.04 7.75 7.66 1d1qB1 ARG 60 H -0.32 0.05 -0.33 -0.55 8.46 7.30 1d1qB1 ARG 60 HA -0.43 0.13 0.46 -0.75 4.34 3.75 1d1qB1 ARG 60 HB2 -1.57 -0.04 -0.02 -0.04 1.90 0.23 1d1qB1 ARG 60 HB3 -1.35 -0.00 -0.04 -0.04 1.80 0.36 1d1qB1 ARG 60 HG2 -0.31 0.03 -0.00 -0.04 1.67 1.34 1d1qB1 ARG 60 HG3 -0.26 -0.03 -0.03 -0.04 1.67 1.31 1d1qB1 ARG 60 HD2 -0.25 -0.06 -0.14 -0.04 3.22 2.73 1d1qB1 ARG 60 HD3 -0.15 0.07 -0.02 -0.04 3.22 3.08 1d1qB1 THR 61 H -0.34 0.18 -0.25 -0.55 8.28 7.32 1d1qB1 THR 61 HA 0.08 0.04 0.40 -0.75 4.39 4.16 1d1qB1 THR 61 HB -0.09 0.16 0.13 -0.04 4.32 4.48 1d1qB1 THR 61 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.97 1d1qB1 VAL 62 H -0.18 0.47 -0.19 -0.55 8.24 7.79 1d1qB1 VAL 62 HA -0.08 0.07 0.35 -0.75 4.13 3.71 1d1qB1 VAL 62 HB -0.21 0.05 0.11 -0.04 2.12 2.02 1d1qB1 VAL 62 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.76 1d1qB1 VAL 62 HG23 -0.06 0.03 -0.10 -0.04 0.95 0.78 1d1qB1 SER 63 H -0.36 0.62 -0.15 -0.55 8.46 8.02 1d1qB1 SER 63 HA -0.21 0.04 0.37 -0.75 4.49 3.93 1d1qB1 SER 63 HB2 -0.30 -0.01 0.17 -0.04 3.95 3.76 1d1qB1 SER 63 HB3 -0.21 -0.03 0.03 -0.04 3.93 3.67 1d1qB1 ILE 64 H -0.14 0.47 -0.23 -0.55 8.25 7.79 1d1qB1 ILE 64 HA -0.10 0.02 0.37 -0.75 4.18 3.72 1d1qB1 ILE 64 HB 0.05 0.06 0.10 -0.04 1.89 2.06 1d1qB1 ILE 64 HG12 -0.09 0.13 0.07 -0.04 1.49 1.56 1d1qB1 ILE 64 HG13 0.11 -0.16 -0.14 -0.04 1.21 0.98 1d1qB1 ILE 64 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1d1qB1 ILE 64 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1d1qB1 CYS 65 H -0.02 0.53 -0.16 -0.55 8.50 8.30 1d1qB1 CYS 65 HA 0.13 -0.01 0.40 -0.75 4.58 4.34 1d1qB1 CYS 65 HB2 -0.02 0.06 0.15 -0.04 2.97 3.13 1d1qB1 CYS 65 HB3 0.01 0.34 -0.05 -0.04 2.97 3.23 1d1qB1 LYS 66 H -0.07 0.63 -0.09 -0.55 8.42 8.33 1d1qB1 LYS 66 HA -0.05 0.01 0.32 -0.75 4.32 3.85 1d1qB1 LYS 66 HB2 -0.10 0.15 0.16 -0.04 1.87 2.04 1d1qB1 LYS 66 HB3 -0.09 0.01 -0.02 -0.04 1.79 1.65 1d1qB1 LYS 66 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1d1qB1 LYS 66 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 1d1qB1 LYS 66 HD2 -0.08 -0.01 -0.10 -0.04 1.69 1.46 1d1qB1 LYS 66 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.53 1d1qB1 LYS 66 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.84 1d1qB1 LYS 66 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1d1qB1 GLN 67 H -0.13 0.51 -0.21 -0.55 8.47 8.09 1d1qB1 GLN 67 HA -0.16 -0.01 0.39 -0.75 4.36 3.82 1d1qB1 GLN 67 HB2 -0.25 0.16 0.16 -0.04 2.15 2.18 1d1qB1 GLN 67 HB3 -0.39 -0.06 -0.01 -0.04 2.02 1.52 1d1qB1 GLN 67 HG2 -0.15 -0.05 0.05 -0.04 2.40 2.20 1d1qB1 GLN 67 HG3 -0.15 0.20 0.07 -0.04 2.39 2.47 1d1qB1 GLN 67 HE21 -0.10 -0.09 -0.05 -0.04 6.97 6.69 1d1qB1 GLN 67 HE22 -0.11 -0.00 -0.07 -0.04 7.69 7.46 1d1qB1 HIS 68 H -0.13 0.42 -0.31 -0.55 8.41 7.84 1d1qB1 HIS 68 HA -0.18 0.13 0.79 -0.75 4.63 4.62 1d1qB1 HIS 68 HB2 -0.48 0.05 0.10 -0.04 3.26 2.90 1d1qB1 HIS 68 HB3 -0.13 -0.03 0.14 -0.04 3.20 3.14 1d1qB1 HIS 68 HD2 -0.94 0.32 0.02 -0.04 6.97 6.33 1d1qB1 HIS 68 HE1 -0.20 -0.04 -0.03 -0.04 7.75 7.43 1d1qB1 GLY 69 H -0.07 0.47 -0.43 -0.55 8.43 7.85 1d1qB1 GLY 69 HA2 -0.03 0.01 0.27 -0.51 4.01 3.75 1d1qB1 GLY 69 HA3 -0.01 0.00 0.36 -0.51 4.01 3.85 1d1qB1 VAL 70 H -0.05 0.63 -0.20 -0.55 8.24 8.07 1d1qB1 VAL 70 HA -0.23 0.14 0.81 -0.75 4.13 4.09 1d1qB1 VAL 70 HB 0.05 -0.08 0.03 -0.04 2.12 2.08 1d1qB1 VAL 70 HG13 -0.06 0.00 -0.33 -0.04 0.97 0.54 1d1qB1 VAL 70 HG23 -0.38 0.03 -0.14 -0.04 0.95 0.41 1d1qB1 LYS 71 H 0.02 0.17 0.08 -0.55 8.42 8.13 1d1qB1 LYS 71 HA -0.00 0.04 0.38 -0.75 4.32 3.98 1d1qB1 LYS 71 HB2 0.02 0.04 0.05 -0.04 1.87 1.93 1d1qB1 LYS 71 HB3 0.03 0.01 0.09 -0.04 1.79 1.88 1d1qB1 LYS 71 HG2 0.01 -0.02 -0.36 -0.04 1.46 1.05 1d1qB1 LYS 71 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 1d1qB1 LYS 71 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.56 1d1qB1 LYS 71 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 1d1qB1 LYS 71 HE2 0.02 0.00 -0.02 -0.04 2.99 2.94 1d1qB1 LYS 71 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1d1qB1 ILE 72 H -0.01 0.23 0.13 -0.55 8.25 8.05 1d1qB1 ILE 72 HA -0.01 0.12 0.60 -0.75 4.18 4.13 1d1qB1 ILE 72 HB -0.02 0.10 -0.20 -0.04 1.89 1.73 1d1qB1 ILE 72 HG12 -0.00 -0.03 -0.37 -0.04 1.49 1.05 1d1qB1 ILE 72 HG13 -0.03 0.02 -0.10 -0.04 1.21 1.06 1d1qB1 ILE 72 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.85 1d1qB1 ILE 72 HD13 -0.05 -0.04 -0.29 -0.04 0.88 0.47 1d1qB1 ASN 73 H 0.02 0.30 0.04 -0.55 8.53 8.35 1d1qB1 ASN 73 HA 0.03 0.10 0.62 -0.75 4.76 4.75 1d1qB1 ASN 73 HB2 0.01 0.04 -0.16 -0.04 2.88 2.74 1d1qB1 ASN 73 HB3 0.02 0.01 0.05 -0.04 2.79 2.83 1d1qB1 ASN 73 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1d1qB1 ASN 73 HD22 0.01 0.05 0.09 -0.04 7.74 7.86 1d1qB1 HIS 74 H 0.07 0.29 0.15 -0.55 8.41 8.38 1d1qB1 HIS 74 HA -0.03 0.13 0.59 -0.75 4.63 4.56 1d1qB1 HIS 74 HB2 -0.04 0.07 -0.37 -0.04 3.26 2.89 1d1qB1 HIS 74 HB3 -0.03 -0.06 -0.15 -0.04 3.20 2.91 1d1qB1 HIS 74 HD2 -0.01 0.02 -0.41 -0.04 6.97 6.52 1d1qB1 HIS 74 HE1 -0.30 0.05 0.13 -0.04 7.75 7.59 1d1qB1 LYS 75 H -0.77 0.27 0.10 -0.55 8.42 7.46 1d1qB1 LYS 75 HA -0.03 0.24 0.46 -0.75 4.32 4.24 1d1qB1 LYS 75 HB2 -0.16 -0.04 0.05 -0.04 1.87 1.67 1d1qB1 LYS 75 HB3 -0.06 0.02 -0.07 -0.04 1.79 1.63 1d1qB1 LYS 75 HG2 -0.06 -0.10 -0.35 -0.04 1.46 0.91 1d1qB1 LYS 75 HG3 -0.04 -0.01 -0.06 -0.04 1.46 1.31 1d1qB1 LYS 75 HD2 0.01 0.23 0.02 -0.04 1.69 1.91 1d1qB1 LYS 75 HD3 0.01 0.00 -0.22 -0.04 1.68 1.44 1d1qB1 LYS 75 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1d1qB1 LYS 75 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 1d1qB1 GLY 76 H 0.09 0.66 0.09 -0.55 8.43 8.71 1d1qB1 GLY 76 HA2 0.19 0.01 0.39 -0.51 4.01 4.09 1d1qB1 GLY 76 HA3 0.15 0.19 0.34 -0.51 4.01 4.18 1d1qB1 LYS 77 H 0.15 0.19 0.26 -0.55 8.42 8.45 1d1qB1 LYS 77 HA 0.09 0.05 0.66 -0.75 4.32 4.37 1d1qB1 LYS 77 HB2 0.17 0.00 0.12 -0.04 1.87 2.12 1d1qB1 LYS 77 HB3 0.01 0.13 -0.05 -0.04 1.79 1.84 1d1qB1 LYS 77 HG2 -0.10 0.06 0.12 -0.04 1.46 1.50 1d1qB1 LYS 77 HG3 0.11 -0.08 -0.06 -0.04 1.46 1.39 1d1qB1 LYS 77 HD2 0.18 -0.02 -0.03 -0.04 1.69 1.78 1d1qB1 LYS 77 HD3 -0.06 0.02 0.00 -0.04 1.68 1.60 1d1qB1 LYS 77 HE2 -0.28 -0.00 0.08 -0.04 2.99 2.74 1d1qB1 LYS 77 HE3 -1.30 0.02 0.02 -0.04 2.99 1.68 1d1qB1 GLN 78 H 0.15 0.16 0.15 -0.55 8.47 8.38 1d1qB1 GLN 78 HA 0.13 0.15 0.84 -0.75 4.36 4.73 1d1qB1 GLN 78 HB2 0.04 -0.07 -0.08 -0.04 2.15 1.99 1d1qB1 GLN 78 HB3 0.07 -0.04 0.04 -0.04 2.02 2.05 1d1qB1 GLN 78 HG2 0.04 0.35 -0.14 -0.04 2.40 2.61 1d1qB1 GLN 78 HG3 0.01 0.07 -0.21 -0.04 2.39 2.21 1d1qB1 GLN 78 HE21 -0.07 -0.10 -0.01 -0.04 6.97 6.75 1d1qB1 GLN 78 HE22 -0.06 0.46 0.01 -0.04 7.69 8.06 1d1qB1 ILE 79 H 0.06 0.52 0.24 -0.55 8.25 8.53 1d1qB1 ILE 79 HA -0.40 0.03 0.43 -0.75 4.18 3.48 1d1qB1 ILE 79 HB -0.15 -0.09 -0.08 -0.04 1.89 1.53 1d1qB1 ILE 79 HG12 -0.08 0.12 -0.05 -0.04 1.49 1.44 1d1qB1 ILE 79 HG13 -0.72 -0.03 -0.05 -0.04 1.21 0.37 1d1qB1 ILE 79 HG23 0.04 0.03 -0.11 -0.04 0.93 0.85 1d1qB1 ILE 79 HD13 -0.35 -0.00 -0.17 -0.04 0.88 0.31 1d1qB1 LYS 80 H 0.42 0.13 0.18 -0.55 8.42 8.60 1d1qB1 LYS 80 HA 0.02 0.26 0.81 -0.75 4.32 4.66 1d1qB1 LYS 80 HB2 -0.39 -0.11 0.02 -0.04 1.87 1.35 1d1qB1 LYS 80 HB3 -0.09 -0.03 0.12 -0.04 1.79 1.76 1d1qB1 LYS 80 HG2 0.06 0.11 -0.19 -0.04 1.46 1.40 1d1qB1 LYS 80 HG3 -0.05 0.00 -0.03 -0.04 1.46 1.33 1d1qB1 LYS 80 HD2 0.03 0.31 -0.23 -0.04 1.69 1.76 1d1qB1 LYS 80 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 1d1qB1 LYS 80 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.93 1d1qB1 LYS 80 HE3 -0.01 -0.07 0.08 -0.04 2.99 2.95 1d1qB1 THR 81 H 0.01 0.21 0.14 -0.55 8.28 8.09 1d1qB1 THR 81 HA 0.22 0.15 0.33 -0.75 4.39 4.33 1d1qB1 THR 81 HB -0.02 0.06 0.05 -0.04 4.32 4.37 1d1qB1 THR 81 HG23 -0.08 0.08 0.08 -0.04 1.22 1.26 1d1qB1 LYS 82 H -0.07 0.07 -0.20 -0.55 8.42 7.67 1d1qB1 LYS 82 HA 0.02 0.14 0.39 -0.75 4.32 4.11 1d1qB1 LYS 82 HB2 -0.15 -0.03 0.04 -0.04 1.87 1.69 1d1qB1 LYS 82 HB3 -0.07 0.05 0.02 -0.04 1.79 1.75 1d1qB1 LYS 82 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 1d1qB1 LYS 82 HG3 -0.04 -0.05 0.02 -0.04 1.46 1.35 1d1qB1 LYS 82 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 1d1qB1 LYS 82 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 1d1qB1 LYS 82 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1d1qB1 LYS 82 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1d1qB1 HIS 83 H -0.14 0.34 -0.40 -0.55 8.41 7.66 1d1qB1 HIS 83 HA 0.05 0.06 0.38 -0.75 4.63 4.36 1d1qB1 HIS 83 HB2 -0.32 0.19 0.07 -0.04 3.26 3.17 1d1qB1 HIS 83 HB3 -0.24 -0.01 -0.01 -0.04 3.20 2.89 1d1qB1 HIS 83 HD2 0.17 0.04 -0.06 -0.04 6.97 7.07 1d1qB1 HIS 83 HE1 -0.10 0.23 0.02 -0.04 7.75 7.85 1d1qB1 PHE 84 H 0.31 0.48 -0.32 -0.55 8.34 8.26 1d1qB1 PHE 84 HA 0.06 0.05 0.40 -0.75 4.62 4.38 1d1qB1 PHE 84 HB2 -0.00 0.22 0.14 -0.04 3.15 3.47 1d1qB1 PHE 84 HB3 0.01 0.01 0.06 -0.04 3.06 3.09 1d1qB1 PHE 84 HD2 -0.01 0.09 0.02 -0.04 7.28 7.34 1d1qB1 PHE 84 HE2 -0.02 -0.04 -0.18 -0.04 7.38 7.10 1d1qB1 PHE 84 HZ -0.03 -0.08 -0.06 -0.04 7.32 7.10 1d1qB1 ASP 85 H 0.11 0.36 -0.39 -0.55 8.40 7.93 1d1qB1 ASP 85 HA 0.06 0.03 0.77 -0.75 4.63 4.73 1d1qB1 ASP 85 HB2 0.03 0.12 0.09 -0.04 2.71 2.90 1d1qB1 ASP 85 HB3 0.02 -0.00 0.07 -0.04 2.70 2.75 1d1qB1 GLU 86 H 0.05 0.13 -0.20 -0.55 8.60 8.03 1d1qB1 GLU 86 HA -0.08 0.17 0.72 -0.75 4.29 4.35 1d1qB1 GLU 86 HB2 -0.38 -0.02 -0.03 -0.04 2.09 1.62 1d1qB1 GLU 86 HB3 -0.18 -0.02 0.02 -0.04 1.99 1.76 1d1qB1 GLU 86 HG2 0.07 0.04 0.20 -0.04 2.34 2.61 1d1qB1 GLU 86 HG3 0.07 -0.09 -0.06 -0.04 2.34 2.22 1d1qB1 TYR 87 H 0.13 0.41 0.03 -0.55 8.29 8.30 1d1qB1 TYR 87 HA 0.02 0.10 0.73 -0.75 4.56 4.65 1d1qB1 TYR 87 HB2 -0.13 0.00 -0.09 -0.04 3.06 2.80 1d1qB1 TYR 87 HB3 -0.06 0.11 -0.15 -0.04 2.98 2.84 1d1qB1 TYR 87 HD2 -0.05 0.11 -0.29 -0.04 7.15 6.88 1d1qB1 TYR 87 HE2 0.02 -0.02 -0.23 -0.04 6.85 6.57 1d1qB1 ASP 88 H 0.15 0.29 0.32 -0.55 8.40 8.60 1d1qB1 ASP 88 HA -0.03 0.16 0.51 -0.75 4.63 4.52 1d1qB1 ASP 88 HB2 0.22 0.02 0.19 -0.04 2.71 3.09 1d1qB1 ASP 88 HB3 -0.11 0.05 0.09 -0.04 2.70 2.69 1d1qB1 TYR 89 H 0.25 0.39 0.21 -0.55 8.29 8.59 1d1qB1 TYR 89 HA 0.07 0.31 1.00 -0.75 4.56 5.18 1d1qB1 TYR 89 HB2 -0.07 -0.09 0.12 -0.04 3.06 2.98 1d1qB1 TYR 89 HB3 0.02 -0.03 -0.06 -0.04 2.98 2.87 1d1qB1 TYR 89 HD2 0.33 -0.03 -0.09 -0.04 7.15 7.32 1d1qB1 TYR 89 HE2 0.28 0.03 -0.06 -0.04 6.85 7.06 1d1qB1 ILE 90 H 0.04 0.74 0.08 -0.55 8.25 8.56 1d1qB1 ILE 90 HA -0.27 0.14 0.80 -0.75 4.18 4.10 1d1qB1 ILE 90 HB -0.13 0.03 -0.06 -0.04 1.89 1.69 1d1qB1 ILE 90 HG12 -0.41 -0.03 -0.12 -0.04 1.49 0.89 1d1qB1 ILE 90 HG13 -0.15 0.02 -0.55 -0.04 1.21 0.49 1d1qB1 ILE 90 HG23 -0.29 -0.03 -0.19 -0.04 0.93 0.38 1d1qB1 ILE 90 HD13 -0.84 0.03 -0.25 -0.04 0.88 -0.22 1d1qB1 ILE 91 H -0.33 0.72 0.27 -0.55 8.25 8.36 1d1qB1 ILE 91 HA 0.04 0.33 1.01 -0.75 4.18 4.80 1d1qB1 ILE 91 HB -0.67 -0.02 0.10 -0.04 1.89 1.25 1d1qB1 ILE 91 HG12 0.18 0.05 -0.25 -0.04 1.49 1.43 1d1qB1 ILE 91 HG13 -0.23 -0.06 -0.37 -0.04 1.21 0.51 1d1qB1 ILE 91 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.56 1d1qB1 ILE 91 HD13 -0.74 0.02 -0.14 -0.04 0.88 -0.02 1d1qB1 GLY 92 H 0.08 0.80 0.46 -0.55 8.43 9.22 1d1qB1 GLY 92 HA2 0.05 0.28 0.76 -0.51 4.01 4.59 1d1qB1 GLY 92 HA3 0.07 -0.03 0.34 -0.51 4.01 3.88 1d1qB1 MET 93 H 0.09 0.09 0.38 -0.55 8.47 8.48 1d1qB1 MET 93 HA 0.20 0.18 0.81 -0.75 4.52 4.95 1d1qB1 MET 93 HB2 0.09 -0.17 0.26 -0.04 2.15 2.29 1d1qB1 MET 93 HB3 0.11 0.14 0.15 -0.04 2.03 2.39 1d1qB1 MET 93 HG2 0.08 0.28 0.09 -0.04 2.63 3.04 1d1qB1 MET 93 HG3 0.06 -0.25 0.00 -0.04 2.56 2.34 1d1qB1 MET 93 HE3 0.10 0.05 -0.23 -0.04 2.10 1.98 1d1qB1 ASP 94 H 0.09 0.00 0.24 -0.55 8.40 8.18 1d1qB1 ASP 94 HA 0.08 0.26 0.77 -0.75 4.63 4.99 1d1qB1 ASP 94 HB2 0.07 0.01 0.16 -0.04 2.71 2.91 1d1qB1 ASP 94 HB3 0.08 0.24 -0.10 -0.04 2.70 2.89 1d1qB1 GLU 95 H 0.05 0.23 0.15 -0.55 8.60 8.49 1d1qB1 GLU 95 HA 0.05 0.14 0.37 -0.75 4.29 4.09 1d1qB1 GLU 95 HB2 0.04 -0.00 0.11 -0.04 2.09 2.20 1d1qB1 GLU 95 HB3 0.03 0.11 0.04 -0.04 1.99 2.12 1d1qB1 GLU 95 HG2 0.04 -0.09 0.06 -0.04 2.34 2.31 1d1qB1 GLU 95 HG3 0.03 0.10 0.03 -0.04 2.34 2.45 1d1qB1 SER 96 H 0.05 0.07 -0.09 -0.55 8.46 7.95 1d1qB1 SER 96 HA 0.04 0.18 0.44 -0.75 4.49 4.39 1d1qB1 SER 96 HB2 0.05 0.10 0.06 -0.04 3.95 4.11 1d1qB1 SER 96 HB3 0.05 0.07 0.10 -0.04 3.93 4.10 1d1qB1 ASN 97 H 0.06 0.04 -0.34 -0.55 8.53 7.74 1d1qB1 ASN 97 HA 0.05 0.08 0.37 -0.75 4.76 4.50 1d1qB1 ASN 97 HB2 0.06 0.14 0.14 -0.04 2.88 3.18 1d1qB1 ASN 97 HB3 0.05 0.11 -0.05 -0.04 2.79 2.87 1d1qB1 ASN 97 HD21 0.07 -0.14 -0.00 -0.04 7.03 6.91 1d1qB1 ASN 97 HD22 0.06 0.17 -0.17 -0.04 7.74 7.76 1d1qB1 ILE 98 H 0.05 0.26 -0.14 -0.55 8.25 7.88 1d1qB1 ILE 98 HA 0.06 0.07 0.38 -0.75 4.18 3.93 1d1qB1 ILE 98 HB 0.04 0.11 0.12 -0.04 1.89 2.12 1d1qB1 ILE 98 HG12 0.06 0.04 -0.03 -0.04 1.49 1.52 1d1qB1 ILE 98 HG13 0.05 0.01 -0.11 -0.04 1.21 1.12 1d1qB1 ILE 98 HG23 0.04 0.03 -0.14 -0.04 0.93 0.81 1d1qB1 ILE 98 HD13 0.07 -0.01 -0.20 -0.04 0.88 0.70 1d1qB1 ASN 99 H 0.04 0.44 -0.17 -0.55 8.53 8.30 1d1qB1 ASN 99 HA 0.02 0.07 0.34 -0.75 4.76 4.43 1d1qB1 ASN 99 HB2 0.02 -0.02 0.09 -0.04 2.88 2.94 1d1qB1 ASN 99 HB3 0.03 0.05 0.19 -0.04 2.79 3.01 1d1qB1 ASN 99 HD21 0.02 0.02 -0.08 -0.04 7.03 6.94 1d1qB1 ASN 99 HD22 0.02 -0.04 -0.04 -0.04 7.74 7.64 1d1qB1 ASN 100 H 0.04 0.38 -0.19 -0.55 8.53 8.21 1d1qB1 ASN 100 HA 0.02 0.07 0.39 -0.75 4.76 4.49 1d1qB1 ASN 100 HB2 0.04 0.04 0.16 -0.04 2.88 3.08 1d1qB1 ASN 100 HB3 0.03 0.01 0.00 -0.04 2.79 2.79 1d1qB1 ASN 100 HD21 0.04 -0.06 -0.03 -0.04 7.03 6.94 1d1qB1 ASN 100 HD22 0.04 -0.11 -0.03 -0.04 7.74 7.60 1d1qB1 LEU 101 H 0.06 0.48 -0.16 -0.55 8.37 8.21 1d1qB1 LEU 101 HA 0.18 0.02 0.38 -0.75 4.35 4.17 1d1qB1 LEU 101 HB2 0.10 0.06 0.12 -0.04 1.64 1.89 1d1qB1 LEU 101 HB3 0.24 0.02 -0.04 -0.04 1.64 1.82 1d1qB1 LEU 101 HG 0.08 0.05 -0.02 -0.04 1.64 1.71 1d1qB1 LEU 101 HD13 0.05 -0.03 -0.21 -0.04 0.93 0.70 1d1qB1 LEU 101 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 1d1qB1 LYS 102 H 0.04 0.59 -0.13 -0.55 8.42 8.36 1d1qB1 LYS 102 HA -0.02 0.06 0.44 -0.75 4.32 4.05 1d1qB1 LYS 102 HB2 0.01 0.06 0.12 -0.04 1.87 2.01 1d1qB1 LYS 102 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1d1qB1 LYS 102 HG2 0.02 0.02 0.02 -0.04 1.46 1.48 1d1qB1 LYS 102 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1d1qB1 LYS 102 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.50 1d1qB1 LYS 102 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1d1qB1 LYS 102 HE2 0.02 0.07 -0.02 -0.04 2.99 3.01 1d1qB1 LYS 102 HE3 0.03 -0.06 -0.07 -0.04 2.99 2.84 1d1qB1 LYS 103 H -0.01 0.32 -0.31 -0.55 8.42 7.86 1d1qB1 LYS 103 HA -0.04 0.06 0.44 -0.75 4.32 4.02 1d1qB1 LYS 103 HB2 -0.01 0.06 0.16 -0.04 1.87 2.04 1d1qB1 LYS 103 HB3 -0.03 -0.06 -0.01 -0.04 1.79 1.66 1d1qB1 LYS 103 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1d1qB1 LYS 103 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1d1qB1 LYS 103 HD2 0.00 -0.04 -0.08 -0.04 1.69 1.53 1d1qB1 LYS 103 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1d1qB1 LYS 103 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1d1qB1 LYS 103 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 1d1qB1 ILE 104 H -0.09 0.26 -0.31 -0.55 8.25 7.57 1d1qB1 ILE 104 HA -0.13 0.26 1.16 -0.75 4.18 4.72 1d1qB1 ILE 104 HB -0.08 -0.10 0.07 -0.04 1.89 1.73 1d1qB1 ILE 104 HG12 0.05 0.03 -0.01 -0.04 1.49 1.52 1d1qB1 ILE 104 HG13 -0.47 0.10 -0.44 -0.04 1.21 0.36 1d1qB1 ILE 104 HG23 -0.01 0.08 -0.06 -0.04 0.93 0.89 1d1qB1 ILE 104 HD13 0.24 -0.05 -0.24 -0.04 0.88 0.79 1d1qB1 GLN 105 H -0.38 0.37 -0.05 -0.55 8.47 7.86 1d1qB1 GLN 105 HA -1.57 -0.04 0.33 -0.75 4.36 2.33 1d1qB1 GLN 105 HB2 -0.49 -0.05 0.07 -0.04 2.15 1.64 1d1qB1 GLN 105 HB3 -0.23 0.01 0.11 -0.04 2.02 1.86 1d1qB1 GLN 105 HG2 -0.12 0.00 -0.31 -0.04 2.40 1.93 1d1qB1 GLN 105 HG3 -0.24 0.02 -0.03 -0.04 2.39 2.10 1d1qB1 GLN 105 HE21 0.17 0.59 -0.02 -0.04 6.97 7.66 1d1qB1 GLN 105 HE22 0.17 -0.08 -0.11 -0.04 7.69 7.63 1d1qB1 PRO 106 HA -0.12 0.04 0.53 -0.51 4.44 4.38 1d1qB1 PRO 106 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.20 1d1qB1 PRO 106 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.00 1d1qB1 PRO 106 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 1d1qB1 PRO 106 HG3 -0.12 0.03 0.12 -0.04 2.03 2.01 1d1qB1 PRO 106 HD2 -0.19 0.03 0.20 -0.04 3.68 3.68 1d1qB1 PRO 106 HD3 -0.60 0.11 0.27 -0.04 3.65 3.38 1d1qB1 GLU 107 H -0.06 0.07 0.17 -0.55 8.60 8.23 1d1qB1 GLU 107 HA -0.04 0.08 0.40 -0.75 4.29 3.98 1d1qB1 GLU 107 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.08 1d1qB1 GLU 107 HB3 -0.03 0.00 0.05 -0.04 1.99 1.98 1d1qB1 GLU 107 HG2 -0.05 0.02 0.13 -0.04 2.34 2.40 1d1qB1 GLU 107 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 1d1qB1 GLY 108 H -0.02 0.14 0.16 -0.55 8.43 8.17 1d1qB1 GLY 108 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 1d1qB1 GLY 108 HA3 -0.01 0.04 0.42 -0.51 4.01 3.96 1d1qB1 SER 109 H -0.00 0.38 -0.47 -0.55 8.46 7.82 1d1qB1 SER 109 HA 0.03 -0.01 0.41 -0.75 4.49 4.17 1d1qB1 SER 109 HB2 0.13 0.01 -0.18 -0.04 3.95 3.87 1d1qB1 SER 109 HB3 0.04 -0.07 -0.04 -0.04 3.93 3.82 1d1qB1 LYS 110 H 0.05 0.05 0.20 -0.55 8.42 8.16 1d1qB1 LYS 110 HA 0.02 0.06 0.29 -0.75 4.32 3.94 1d1qB1 LYS 110 HB2 0.00 -0.05 0.08 -0.04 1.87 1.87 1d1qB1 LYS 110 HB3 0.02 -0.06 0.19 -0.04 1.79 1.89 1d1qB1 LYS 110 HG2 0.03 0.01 -0.19 -0.04 1.46 1.27 1d1qB1 LYS 110 HG3 0.01 0.04 -0.50 -0.04 1.46 0.97 1d1qB1 LYS 110 HD2 -0.01 -0.07 -0.13 -0.04 1.69 1.44 1d1qB1 LYS 110 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1d1qB1 LYS 110 HE2 -0.01 0.29 -0.46 -0.04 2.99 2.78 1d1qB1 LYS 110 HE3 -0.00 -0.13 -0.76 -0.04 2.99 2.05 1d1qB1 ALA 111 H 0.10 0.40 -0.02 -0.55 8.40 8.33 1d1qB1 ALA 111 HA 0.01 0.13 0.26 -0.75 4.34 3.99 1d1qB1 ALA 111 HB3 0.07 -0.06 -0.06 -0.04 1.41 1.31 1d1qB1 LYS 112 H -0.06 0.58 0.15 -0.55 8.42 8.53 1d1qB1 LYS 112 HA 0.02 0.16 0.94 -0.75 4.32 4.68 1d1qB1 LYS 112 HB2 -0.11 0.09 0.15 -0.04 1.87 1.96 1d1qB1 LYS 112 HB3 -0.19 0.02 0.30 -0.04 1.79 1.88 1d1qB1 LYS 112 HG2 0.09 -0.09 -0.35 -0.04 1.46 1.07 1d1qB1 LYS 112 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1d1qB1 LYS 112 HD2 -0.05 0.06 0.02 -0.04 1.69 1.67 1d1qB1 LYS 112 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.67 1d1qB1 LYS 112 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.86 1d1qB1 LYS 112 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1d1qB1 VAL 113 H 0.08 0.23 0.08 -0.55 8.24 8.07 1d1qB1 VAL 113 HA 0.08 0.26 0.75 -0.75 4.13 4.47 1d1qB1 VAL 113 HB 0.09 0.01 0.12 -0.04 2.12 2.30 1d1qB1 VAL 113 HG13 0.09 -0.03 -0.14 -0.04 0.97 0.84 1d1qB1 VAL 113 HG23 0.23 0.02 -0.11 -0.04 0.95 1.05 1d1qB1 CYS 114 H 0.12 0.58 0.43 -0.55 8.50 9.09 1d1qB1 CYS 114 HA 0.08 0.16 0.82 -0.75 4.58 4.88 1d1qB1 CYS 114 HB2 0.47 -0.08 -0.17 -0.04 2.97 3.14 1d1qB1 CYS 114 HB3 0.13 0.02 0.03 -0.04 2.97 3.11 1d1qB1 LEU 115 H 0.07 0.25 0.16 -0.55 8.37 8.30 1d1qB1 LEU 115 HA 0.14 0.07 0.69 -0.75 4.35 4.49 1d1qB1 LEU 115 HB2 0.05 0.03 -0.02 -0.04 1.64 1.66 1d1qB1 LEU 115 HB3 0.03 0.04 0.04 -0.04 1.64 1.70 1d1qB1 LEU 115 HG 0.06 -0.11 -0.14 -0.04 1.64 1.42 1d1qB1 LEU 115 HD13 0.09 0.02 -0.39 -0.04 0.93 0.61 1d1qB1 LEU 115 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 1d1qB1 PHE 116 H 0.32 0.72 0.26 -0.55 8.34 9.08 1d1qB1 PHE 116 HA 0.42 0.12 0.32 -0.75 4.62 4.72 1d1qB1 PHE 116 HB2 0.21 0.08 0.08 -0.04 3.15 3.48 1d1qB1 PHE 116 HB3 0.24 -0.02 0.08 -0.04 3.06 3.31 1d1qB1 PHE 116 HD2 0.20 -0.04 0.01 -0.04 7.28 7.40 1d1qB1 PHE 116 HE2 -0.22 0.04 -0.09 -0.04 7.38 7.08 1d1qB1 PHE 116 HZ -0.02 0.05 -0.11 -0.04 7.32 7.20 1d1qB1 GLY 117 H 0.02 0.09 -0.10 -0.55 8.43 7.90 1d1qB1 GLY 117 HA2 -1.70 0.07 0.36 -0.51 4.01 2.23 1d1qB1 GLY 117 HA3 -0.34 0.14 0.33 -0.51 4.01 3.63 1d1qB1 ASP 118 H 0.01 0.46 -0.80 -0.55 8.40 7.52 1d1qB1 ASP 118 HA -0.19 0.00 0.42 -0.75 4.63 4.11 1d1qB1 ASP 118 HB2 -0.43 0.20 0.10 -0.04 2.71 2.53 1d1qB1 ASP 118 HB3 -0.65 0.05 0.02 -0.04 2.70 2.08 1d1qB1 TRP 119 H 0.18 0.45 -0.26 -0.55 7.97 7.79 1d1qB1 TRP 119 HA 0.02 0.22 0.67 -0.75 4.62 4.77 1d1qB1 TRP 119 HB2 0.05 0.08 0.10 -0.04 3.23 3.41 1d1qB1 TRP 119 HB3 0.12 -0.07 0.08 -0.04 3.23 3.32 1d1qB1 TRP 119 HD1 0.05 0.05 -0.18 -0.04 7.22 7.11 1d1qB1 TRP 119 HE1 -0.13 0.05 -0.08 -0.04 10.20 10.01 1d1qB1 TRP 119 HE3 0.29 0.23 0.11 -0.04 7.59 8.19 1d1qB1 TRP 119 HZ2 0.07 0.06 -0.07 -0.04 7.44 7.46 1d1qB1 TRP 119 HZ3 0.25 -0.11 -0.20 -0.04 7.13 7.03 1d1qB1 TRP 119 HH2 0.39 -0.00 -0.11 -0.04 7.19 7.42 1d1qB1 ASN 120 H -0.14 0.45 -0.48 -0.55 8.53 7.81 1d1qB1 ASN 120 HA 0.43 -0.01 0.43 -0.75 4.76 4.86 1d1qB1 ASN 120 HB2 -0.16 0.09 0.14 -0.04 2.88 2.91 1d1qB1 ASN 120 HB3 0.02 0.04 -0.01 -0.04 2.79 2.79 1d1qB1 ASN 120 HD21 0.11 0.43 -0.07 -0.04 7.03 7.47 1d1qB1 ASN 120 HD22 0.10 -0.09 -0.13 -0.04 7.74 7.57 1d1qB1 THR 121 H 0.35 0.02 0.18 -0.55 8.28 8.28 1d1qB1 THR 121 HA 0.12 0.27 0.58 -0.75 4.39 4.61 1d1qB1 THR 121 HB 0.14 0.06 0.05 -0.04 4.32 4.52 1d1qB1 THR 121 HG23 0.20 0.05 0.02 -0.04 1.22 1.45 1d1qB1 ASN 122 H 0.11 -0.03 -0.00 -0.55 8.53 8.06 1d1qB1 ASN 122 HA 0.04 -0.02 0.30 -0.75 4.76 4.32 1d1qB1 ASN 122 HB2 0.03 0.33 0.08 -0.04 2.88 3.28 1d1qB1 ASN 122 HB3 0.03 -0.04 0.19 -0.04 2.79 2.93 1d1qB1 ASN 122 HD21 -0.01 0.03 -0.14 -0.04 7.03 6.87 1d1qB1 ASN 122 HD22 0.01 0.10 -0.21 -0.04 7.74 7.60 1d1qB1 ASP 123 H 0.07 -0.02 -0.18 -0.55 8.40 7.73 1d1qB1 ASP 123 HA 0.04 0.27 0.64 -0.75 4.63 4.83 1d1qB1 ASP 123 HB2 0.06 0.07 0.13 -0.04 2.71 2.92 1d1qB1 ASP 123 HB3 0.08 0.09 -0.04 -0.04 2.70 2.79 1d1qB1 GLY 124 H 0.01 -0.00 -0.55 -0.55 8.43 7.35 1d1qB1 GLY 124 HA2 0.01 0.01 0.17 -0.51 4.01 3.68 1d1qB1 GLY 124 HA3 0.01 0.19 0.42 -0.51 4.01 4.12 1d1qB1 THR 125 H -0.06 -0.03 -0.37 -0.55 8.28 7.27 1d1qB1 THR 125 HA -0.04 0.13 0.39 -0.75 4.39 4.12 1d1qB1 THR 125 HB -0.56 -0.10 0.05 -0.04 4.32 3.67 1d1qB1 THR 125 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1d1qB1 VAL 126 H -0.26 0.05 -0.04 -0.55 8.24 7.44 1d1qB1 VAL 126 HA 0.03 0.22 0.67 -0.75 4.13 4.29 1d1qB1 VAL 126 HB -0.31 0.02 0.06 -0.04 2.12 1.85 1d1qB1 VAL 126 HG13 -0.35 0.01 -0.27 -0.04 0.97 0.32 1d1qB1 VAL 126 HG23 -0.59 -0.01 -0.11 -0.04 0.95 0.19 1d1qB1 GLN 127 H 0.22 0.13 0.09 -0.55 8.47 8.36 1d1qB1 GLN 127 HA 0.09 0.10 0.60 -0.75 4.36 4.39 1d1qB1 GLN 127 HB2 0.20 0.07 -0.01 -0.04 2.15 2.38 1d1qB1 GLN 127 HB3 0.11 -0.05 0.11 -0.04 2.02 2.15 1d1qB1 GLN 127 HG2 0.12 0.05 -0.05 -0.04 2.40 2.47 1d1qB1 GLN 127 HG3 0.33 0.01 0.08 -0.04 2.39 2.77 1d1qB1 GLN 127 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1d1qB1 GLN 127 HE22 0.01 0.06 -0.03 -0.04 7.69 7.69 1d1qB1 THR 128 H 0.10 0.11 0.15 -0.55 8.28 8.09 1d1qB1 THR 128 HA 0.14 0.13 0.40 -0.75 4.39 4.31 1d1qB1 THR 128 HB 0.04 -0.07 0.13 -0.04 4.32 4.39 1d1qB1 THR 128 HG23 -0.05 0.02 -0.14 -0.04 1.22 1.01 1d1qB1 ILE 129 H 0.10 0.04 -0.01 -0.55 8.25 7.83 1d1qB1 ILE 129 HA 0.11 0.15 0.64 -0.75 4.18 4.33 1d1qB1 ILE 129 HB 0.09 0.01 0.08 -0.04 1.89 2.03 1d1qB1 ILE 129 HG12 0.06 -0.02 0.03 -0.04 1.49 1.52 1d1qB1 ILE 129 HG13 0.05 0.03 0.04 -0.04 1.21 1.29 1d1qB1 ILE 129 HG23 0.08 -0.04 -0.17 -0.04 0.93 0.77 1d1qB1 ILE 129 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.86 1d1qB1 ILE 130 H 0.15 0.56 0.26 -0.55 8.25 8.67 1d1qB1 ILE 130 HA 0.11 0.16 0.69 -0.75 4.18 4.37 1d1qB1 ILE 130 HB 0.16 -0.08 0.26 -0.04 1.89 2.19 1d1qB1 ILE 130 HG12 0.11 0.04 -0.05 -0.04 1.49 1.55 1d1qB1 ILE 130 HG13 0.33 0.10 -0.07 -0.04 1.21 1.53 1d1qB1 ILE 130 HG23 0.05 -0.02 -0.05 -0.04 0.93 0.87 1d1qB1 ILE 130 HD13 0.40 -0.00 -0.02 -0.04 0.88 1.22 1d1qB1 GLU 131 H 0.11 0.29 0.02 -0.55 8.60 8.47 1d1qB1 GLU 131 HA 0.08 -0.03 0.49 -0.75 4.29 4.07 1d1qB1 GLU 131 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 1d1qB1 GLU 131 HB3 0.07 0.05 -0.07 -0.04 1.99 2.00 1d1qB1 GLU 131 HG2 0.07 -0.07 -0.04 -0.04 2.34 2.26 1d1qB1 GLU 131 HG3 0.09 0.09 -0.09 -0.04 2.34 2.39 1d1qB1 ASP 132 H 0.08 0.09 0.16 -0.55 8.40 8.18 1d1qB1 ASP 132 HA 0.04 -0.01 0.44 -0.75 4.63 4.34 1d1qB1 ASP 132 HB2 0.10 -0.02 0.21 -0.04 2.71 2.96 1d1qB1 ASP 132 HB3 0.14 0.09 0.19 -0.04 2.70 3.08 1d1qB1 PRO 133 HA -0.07 0.19 0.59 -0.51 4.44 4.64 1d1qB1 PRO 133 HB2 -1.18 0.01 -0.11 -0.04 2.28 0.97 1d1qB1 PRO 133 HB3 -0.40 0.17 -0.16 -0.04 2.02 1.59 1d1qB1 PRO 133 HG2 -1.18 -0.01 -0.09 -0.04 2.03 0.71 1d1qB1 PRO 133 HG3 -0.75 0.10 -0.06 -0.04 2.03 1.28 1d1qB1 PRO 133 HD2 -0.08 -0.13 0.22 -0.04 3.68 3.65 1d1qB1 PRO 133 HD3 -0.13 0.27 0.21 -0.04 3.65 3.96 1d1qB1 TRP 134 H 0.22 -0.00 -0.23 -0.55 7.97 7.41 1d1qB1 TRP 134 HA 0.19 0.07 0.18 -0.75 4.62 4.30 1d1qB1 TRP 134 HB2 0.08 -0.15 0.09 -0.04 3.23 3.21 1d1qB1 TRP 134 HB3 -0.02 0.02 0.03 -0.04 3.23 3.22 1d1qB1 TRP 134 HD1 0.37 -0.11 -0.01 -0.04 7.22 7.43 1d1qB1 TRP 134 HE1 0.28 0.04 -0.01 -0.04 10.20 10.46 1d1qB1 TRP 134 HE3 -0.96 -0.05 -0.15 -0.04 7.59 6.39 1d1qB1 TRP 134 HZ2 -0.00 0.04 -0.01 -0.04 7.44 7.42 1d1qB1 TRP 134 HZ3 -0.86 0.03 -0.04 -0.04 7.13 6.22 1d1qB1 TRP 134 HH2 -0.12 0.05 -0.02 -0.04 7.19 7.07 1d1qB1 TYR 135 H 0.36 0.04 -0.20 -0.55 8.29 7.95 1d1qB1 TYR 135 HA -0.19 0.14 0.56 -0.75 4.56 4.32 1d1qB1 TYR 135 HB2 0.14 -0.06 0.03 -0.04 3.06 3.12 1d1qB1 TYR 135 HB3 0.05 0.06 0.01 -0.04 2.98 3.07 1d1qB1 TYR 135 HD2 0.15 -0.01 0.04 -0.04 7.15 7.29 1d1qB1 TYR 135 HE2 0.21 0.00 -0.00 -0.04 6.85 7.02 1d1qB1 GLY 136 H 0.11 0.23 -0.45 -0.55 8.43 7.78 1d1qB1 GLY 136 HA2 0.07 0.13 0.55 -0.51 4.01 4.25 1d1qB1 GLY 136 HA3 0.08 -0.10 0.38 -0.51 4.01 3.86 1d1qB1 ASP 137 H 0.09 0.03 0.19 -0.55 8.40 8.17 1d1qB1 ASP 137 HA 0.08 0.35 0.91 -0.75 4.63 5.22 1d1qB1 ASP 137 HB2 0.03 -0.07 0.21 -0.04 2.71 2.84 1d1qB1 ASP 137 HB3 0.03 0.18 -0.04 -0.04 2.70 2.82 1d1qB1 ILE 138 H 0.04 0.27 0.16 -0.55 8.25 8.17 1d1qB1 ILE 138 HA 0.11 0.05 0.33 -0.75 4.18 3.91 1d1qB1 ILE 138 HB -0.04 0.06 0.15 -0.04 1.89 2.02 1d1qB1 ILE 138 HG12 -0.04 0.10 -0.01 -0.04 1.49 1.50 1d1qB1 ILE 138 HG13 0.01 -0.06 0.00 -0.04 1.21 1.13 1d1qB1 ILE 138 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1d1qB1 ILE 138 HD13 -0.17 0.00 0.05 -0.04 0.88 0.72 1d1qB1 GLN 139 H 0.08 0.11 -0.27 -0.55 8.47 7.84 1d1qB1 GLN 139 HA 0.09 0.13 0.45 -0.75 4.36 4.27 1d1qB1 GLN 139 HB2 0.04 -0.00 0.00 -0.04 2.15 2.15 1d1qB1 GLN 139 HB3 0.04 0.08 0.06 -0.04 2.02 2.16 1d1qB1 GLN 139 HG2 0.03 0.06 0.01 -0.04 2.40 2.46 1d1qB1 GLN 139 HG3 0.03 -0.11 0.05 -0.04 2.39 2.32 1d1qB1 GLN 139 HE21 0.00 0.07 0.00 -0.04 6.97 7.00 1d1qB1 GLN 139 HE22 0.01 -0.06 0.01 -0.04 7.69 7.62 1d1qB1 ASP 140 H 0.14 0.39 -0.14 -0.55 8.40 8.24 1d1qB1 ASP 140 HA 0.10 0.12 0.58 -0.75 4.63 4.67 1d1qB1 ASP 140 HB2 0.04 0.16 0.17 -0.04 2.71 3.03 1d1qB1 ASP 140 HB3 -0.01 -0.00 0.07 -0.04 2.70 2.71 1d1qB1 PHE 141 H 0.38 0.27 -0.23 -0.55 8.34 8.21 1d1qB1 PHE 141 HA 0.06 0.00 0.42 -0.75 4.62 4.35 1d1qB1 PHE 141 HB2 0.02 0.17 0.10 -0.04 3.15 3.39 1d1qB1 PHE 141 HB3 0.02 0.06 -0.11 -0.04 3.06 2.99 1d1qB1 PHE 141 HD2 0.01 0.13 -0.19 -0.04 7.28 7.18 1d1qB1 PHE 141 HE2 -0.02 0.08 -0.18 -0.04 7.38 7.22 1d1qB1 PHE 141 HZ 0.09 0.00 -0.17 -0.04 7.32 7.20 1d1qB1 GLU 142 H 0.20 0.47 -0.04 -0.55 8.60 8.68 1d1qB1 GLU 142 HA 0.15 0.08 0.46 -0.75 4.29 4.22 1d1qB1 GLU 142 HB2 0.08 0.02 0.09 -0.04 2.09 2.25 1d1qB1 GLU 142 HB3 0.12 0.01 0.17 -0.04 1.99 2.25 1d1qB1 GLU 142 HG2 0.08 0.01 -0.02 -0.04 2.34 2.37 1d1qB1 GLU 142 HG3 0.13 -0.00 -0.29 -0.04 2.34 2.14 1d1qB1 TYR 143 H 0.22 0.44 -0.27 -0.55 8.29 8.14 1d1qB1 TYR 143 HA 0.02 0.07 0.45 -0.75 4.56 4.35 1d1qB1 TYR 143 HB2 0.02 0.09 0.16 -0.04 3.06 3.29 1d1qB1 TYR 143 HB3 0.01 0.05 0.14 -0.04 2.98 3.14 1d1qB1 TYR 143 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1d1qB1 TYR 143 HE2 -0.02 0.06 0.05 -0.04 6.85 6.90 1d1qB1 ASN 144 H 0.08 0.39 -0.26 -0.55 8.53 8.19 1d1qB1 ASN 144 HA -0.13 -0.02 0.40 -0.75 4.76 4.27 1d1qB1 ASN 144 HB2 0.02 0.16 0.16 -0.04 2.88 3.18 1d1qB1 ASN 144 HB3 -0.03 -0.07 -0.04 -0.04 2.79 2.60 1d1qB1 ASN 144 HD21 0.02 0.18 0.01 -0.04 7.03 7.19 1d1qB1 ASN 144 HD22 0.01 -0.04 0.00 -0.04 7.74 7.67 1d1qB1 PHE 145 H 0.13 0.52 -0.25 -0.55 8.34 8.19 1d1qB1 PHE 145 HA -0.14 -0.03 0.33 -0.75 4.62 4.04 1d1qB1 PHE 145 HB2 -0.07 -0.01 0.11 -0.04 3.15 3.14 1d1qB1 PHE 145 HB3 -0.14 0.20 0.17 -0.04 3.06 3.25 1d1qB1 PHE 145 HD2 -0.27 -0.03 -0.22 -0.04 7.28 6.72 1d1qB1 PHE 145 HE2 -0.32 0.02 -0.06 -0.04 7.38 6.98 1d1qB1 PHE 145 HZ -0.26 0.11 -0.03 -0.04 7.32 7.09 1d1qB1 LYS 146 H 0.01 0.49 -0.15 -0.55 8.42 8.22 1d1qB1 LYS 146 HA -0.05 0.04 0.38 -0.75 4.32 3.94 1d1qB1 LYS 146 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1d1qB1 LYS 146 HB3 -0.26 0.08 0.18 -0.04 1.79 1.75 1d1qB1 LYS 146 HG2 -0.15 -0.03 -0.15 -0.04 1.46 1.09 1d1qB1 LYS 146 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 1d1qB1 LYS 146 HD2 0.08 -0.01 0.01 -0.04 1.69 1.72 1d1qB1 LYS 146 HD3 0.06 -0.04 0.03 -0.04 1.68 1.70 1d1qB1 LYS 146 HE2 0.10 0.02 0.04 -0.04 2.99 3.10 1d1qB1 LYS 146 HE3 -0.04 0.02 -0.05 -0.04 2.99 2.88 1d1qB1 GLN 147 H -0.46 0.58 -0.10 -0.55 8.47 7.95 1d1qB1 GLN 147 HA -0.73 -0.00 0.37 -0.75 4.36 3.25 1d1qB1 GLN 147 HB2 -0.35 0.04 0.17 -0.04 2.15 1.97 1d1qB1 GLN 147 HB3 -0.52 -0.03 -0.06 -0.04 2.02 1.38 1d1qB1 GLN 147 HG2 -0.60 -0.05 0.03 -0.04 2.40 1.73 1d1qB1 GLN 147 HG3 -1.03 0.27 0.09 -0.04 2.39 1.68 1d1qB1 GLN 147 HE21 0.14 0.36 -0.20 -0.04 6.97 7.22 1d1qB1 GLN 147 HE22 0.05 0.34 -0.15 -0.04 7.69 7.89 1d1qB1 ILE 148 H -0.33 0.78 -0.04 -0.55 8.25 8.12 1d1qB1 ILE 148 HA -0.25 -0.04 0.37 -0.75 4.18 3.51 1d1qB1 ILE 148 HB -0.31 0.13 0.07 -0.04 1.89 1.74 1d1qB1 ILE 148 HG12 0.14 -0.07 -0.02 -0.04 1.49 1.49 1d1qB1 ILE 148 HG13 -0.06 0.01 0.03 -0.04 1.21 1.15 1d1qB1 ILE 148 HG23 -0.11 -0.00 -0.18 -0.04 0.93 0.60 1d1qB1 ILE 148 HD13 -0.08 -0.05 -0.18 -0.04 0.88 0.53 1d1qB1 THR 149 H -0.43 0.64 -0.15 -0.55 8.28 7.78 1d1qB1 THR 149 HA -0.25 0.02 0.40 -0.75 4.39 3.80 1d1qB1 THR 149 HB -0.23 0.09 0.14 -0.04 4.32 4.27 1d1qB1 THR 149 HG23 -0.09 -0.01 -0.09 -0.04 1.22 0.99 1d1qB1 TYR 150 H -0.22 0.53 -0.19 -0.55 8.29 7.85 1d1qB1 TYR 150 HA -0.14 0.02 0.38 -0.75 4.56 4.07 1d1qB1 TYR 150 HB2 -0.29 0.12 0.12 -0.04 3.06 2.97 1d1qB1 TYR 150 HB3 -0.64 0.06 0.14 -0.04 2.98 2.50 1d1qB1 TYR 150 HD2 0.02 0.06 -0.16 -0.04 7.15 7.03 1d1qB1 TYR 150 HE2 0.08 -0.05 0.02 -0.04 6.85 6.85 1d1qB1 PHE 151 H -0.58 0.64 -0.03 -0.55 8.34 7.82 1d1qB1 PHE 151 HA -0.03 0.07 0.38 -0.75 4.62 4.29 1d1qB1 PHE 151 HB2 -1.66 0.02 -0.01 -0.04 3.15 1.46 1d1qB1 PHE 151 HB3 -0.74 0.04 -0.03 -0.04 3.06 2.29 1d1qB1 PHE 151 HD2 -0.16 -0.03 -0.24 -0.04 7.28 6.80 1d1qB1 PHE 151 HE2 -0.02 -0.08 -0.10 -0.04 7.38 7.13 1d1qB1 PHE 151 HZ -0.05 0.25 -0.07 -0.04 7.32 7.41 1d1qB1 SER 152 H -0.15 0.54 -0.32 -0.55 8.46 7.98 1d1qB1 SER 152 HA 0.44 -0.03 0.37 -0.75 4.49 4.52 1d1qB1 SER 152 HB2 -0.04 0.15 0.17 -0.04 3.95 4.19 1d1qB1 SER 152 HB3 0.02 -0.04 -0.02 -0.04 3.93 3.85 1d1qB1 LYS 153 H -0.07 0.55 -0.11 -0.55 8.42 8.23 1d1qB1 LYS 153 HA -0.04 0.03 0.38 -0.75 4.32 3.94 1d1qB1 LYS 153 HB2 -0.17 0.11 0.16 -0.04 1.87 1.92 1d1qB1 LYS 153 HB3 -0.10 -0.04 0.02 -0.04 1.79 1.63 1d1qB1 LYS 153 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1d1qB1 LYS 153 HG3 -0.09 0.05 0.07 -0.04 1.46 1.45 1d1qB1 LYS 153 HD2 -0.12 0.00 -0.07 -0.04 1.69 1.46 1d1qB1 LYS 153 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.50 1d1qB1 LYS 153 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1d1qB1 LYS 153 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1d1qB1 GLN 154 H -0.02 0.42 -0.19 -0.55 8.47 8.13 1d1qB1 GLN 154 HA 0.04 0.01 0.44 -0.75 4.36 4.09 1d1qB1 GLN 154 HB2 0.26 0.00 0.17 -0.04 2.15 2.54 1d1qB1 GLN 154 HB3 0.29 0.03 0.06 -0.04 2.02 2.36 1d1qB1 GLN 154 HG2 -0.24 0.17 0.08 -0.04 2.40 2.37 1d1qB1 GLN 154 HG3 0.22 -0.01 0.02 -0.04 2.39 2.58 1d1qB1 GLN 154 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.78 1d1qB1 GLN 154 HE22 -0.55 -0.00 -0.01 -0.04 7.69 7.09 1d1qB1 PHE 155 H 0.12 0.69 -0.10 -0.55 8.34 8.50 1d1qB1 PHE 155 HA -0.68 -0.01 0.40 -0.75 4.62 3.59 1d1qB1 PHE 155 HB2 -0.65 -0.00 0.10 -0.04 3.15 2.56 1d1qB1 PHE 155 HB3 0.03 0.13 0.16 -0.04 3.06 3.34 1d1qB1 PHE 155 HD2 -1.26 0.02 -0.26 -0.04 7.28 5.74 1d1qB1 PHE 155 HE2 -0.50 0.01 -0.13 -0.04 7.38 6.72 1d1qB1 PHE 155 HZ -1.20 0.01 -0.12 -0.04 7.32 5.97 1d1qB1 LEU 156 H 0.22 0.54 -0.14 -0.55 8.37 8.44 1d1qB1 LEU 156 HA 0.26 0.01 0.35 -0.75 4.35 4.21 1d1qB1 LEU 156 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 1d1qB1 LEU 156 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.65 1d1qB1 LEU 156 HG 0.05 0.15 0.04 -0.04 1.64 1.85 1d1qB1 LEU 156 HD13 -0.23 -0.02 -0.18 -0.04 0.93 0.46 1d1qB1 LEU 156 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 1d1qB1 LYS 157 H 0.05 0.43 -0.24 -0.55 8.42 8.10 1d1qB1 LYS 157 HA 0.02 0.06 0.48 -0.75 4.32 4.13 1d1qB1 LYS 157 HB2 0.02 -0.07 0.10 -0.04 1.87 1.87 1d1qB1 LYS 157 HB3 0.01 0.08 0.13 -0.04 1.79 1.98 1d1qB1 LYS 157 HG2 0.05 0.06 0.16 -0.04 1.46 1.70 1d1qB1 LYS 157 HG3 0.06 0.05 -0.30 -0.04 1.46 1.23 1d1qB1 LYS 157 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 1d1qB1 LYS 157 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1d1qB1 LYS 157 HE2 -0.02 0.05 -0.07 -0.04 2.99 2.91 1d1qB1 LYS 157 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1d1qB1 LYS 158 H 0.05 0.46 -0.17 -0.55 8.42 8.20 1d1qB1 LYS 158 HA 0.06 0.12 0.68 -0.75 4.32 4.42 1d1qB1 LYS 158 HB2 0.29 0.09 0.13 -0.04 1.87 2.34 1d1qB1 LYS 158 HB3 0.22 -0.06 -0.04 -0.04 1.79 1.87 1d1qB1 LYS 158 HG2 0.14 -0.06 -0.01 -0.04 1.46 1.49 1d1qB1 LYS 158 HG3 0.11 -0.04 -0.08 -0.04 1.46 1.41 1d1qB1 LYS 158 HD2 0.16 -0.10 0.01 -0.04 1.69 1.72 1d1qB1 LYS 158 HD3 0.32 0.44 -0.01 -0.04 1.68 2.40 1d1qB1 LYS 158 HE2 0.65 -0.06 -0.07 -0.04 2.99 3.48 1d1qB1 LYS 158 HE3 0.15 -0.03 -0.04 -0.04 2.99 3.03 1d1qB1 GLU 159 H -0.17 0.69 0.06 -0.55 8.60 8.64 1d1qB1 GLU 159 HA -0.02 0.14 0.72 -0.75 4.29 4.38 1d1qB1 GLU 159 HB2 -0.80 0.08 -0.01 -0.04 2.09 1.32 1d1qB1 GLU 159 HB3 -0.33 -0.04 0.01 -0.04 1.99 1.60 1d1qB1 GLU 159 HG2 -0.88 0.03 0.06 -0.04 2.34 1.51 1d1qB1 GLU 159 HG3 -1.75 -0.09 -0.04 -0.04 2.34 0.42 1d1qB1 LEU 160 H -0.03 0.27 -0.24 -0.55 8.37 7.82 1d1qB1 LEU 160 HA -0.03 0.19 0.55 -0.75 4.35 4.31 1d1qB1 LEU 160 HB2 0.02 0.22 0.11 -0.04 1.64 1.95 1d1qB1 LEU 160 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1d1qB1 LEU 160 HG 0.10 -0.05 -0.04 -0.04 1.64 1.61 1d1qB1 LEU 160 HD13 0.17 -0.01 0.00 -0.04 0.93 1.05 1d1qB1 LEU 160 HD23 -0.16 0.01 -0.13 -0.04 0.89 0.57