============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 6 0.840 28.920 4.683 -8.501 -99.200 -91.000 PHE 13 1.000 27.178 -0.515 2.782 -99.200 -91.000 TYR 14 0.840 28.336 -1.405 10.972 -99.200 -91.000 HIS 20 0.900 11.752 -8.180 16.844 -99.200 -91.000 TRP 24 1.040 9.710 -4.294 7.220 -99.200 -91.000 TRP6 24 1.020 9.693 -2.108 8.085 -99.200 -91.000 PHE 32 1.000 16.692 5.802 5.229 -99.200 -91.000 TYR 34 0.840 25.086 2.901 -2.196 -99.200 -91.000 PHE 39 1.000 13.895 9.067 10.155 -99.200 -91.000 PHE 40 1.000 14.621 4.690 11.573 -99.200 -91.000 TRP 42 1.040 18.027 6.751 16.018 -99.200 -91.000 TRP6 42 1.020 16.613 5.178 17.059 -99.200 -91.000 TYR 44 0.840 23.810 0.441 9.107 -99.200 -91.000 HIS 67 0.900 5.030 -4.083 16.002 -99.200 -91.000 TRP 77 1.040 5.427 9.055 -1.439 -99.200 -91.000 TRP6 77 1.020 6.830 9.992 -3.107 -99.200 -91.000 HIS 81 0.900 7.268 14.309 6.061 -99.200 -91.000 HIS 84 0.900 21.141 15.759 3.987 -99.200 -91.000 PHE 109 1.000 18.400 -0.198 -10.539 -99.200 -91.000 HIS 110 0.900 24.862 4.604 -7.431 -99.200 -91.000 PHE 114 1.000 17.601 -3.953 -6.347 -99.200 -91.000 HIS 120 0.900 14.323 -11.645 2.830 -99.200 -91.000 PHE 123 1.000 21.887 -1.234 -0.292 -99.200 -91.000 TRP 131 1.040 24.509 -4.821 -9.801 -99.200 -91.000 TRP6 131 1.020 23.053 -3.417 -8.592 -99.200 -91.000 TYR 132 0.840 29.165 -9.341 -2.491 -99.200 -91.000 PHE 139 1.000 27.344 -7.556 4.372 -99.200 -91.000 TYR 140 0.840 22.894 -13.319 -0.817 -99.200 -91.000 TRP 142 1.040 20.234 -11.666 -5.722 -99.200 -91.000 TRP6 142 1.020 18.883 -9.746 -5.432 -99.200 -91.000 PHE 152 1.000 15.136 4.169 -9.515 -99.200 -91.000 TYR 155 0.840 25.123 4.240 -12.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qmyA1 MET 29 HA -0.17 -0.13 0.24 -0.75 4.52 3.70 1qmyA1 MET 29 HB2 -0.82 -0.03 0.03 -0.04 2.15 1.28 1qmyA1 MET 29 HB3 -1.37 -0.03 -0.05 -0.04 2.03 0.54 1qmyA1 MET 29 HG2 -0.22 0.16 -0.35 -0.04 2.63 2.18 1qmyA1 MET 29 HG3 -0.21 -0.05 -0.00 -0.04 2.56 2.26 1qmyA1 MET 29 HE3 -0.17 0.00 -0.00 -0.04 2.10 1.88 1qmyA1 GLU 30 H -0.07 0.07 0.10 -0.55 8.60 8.16 1qmyA1 GLU 30 HA 0.04 0.14 0.68 -0.75 4.29 4.39 1qmyA1 GLU 30 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.07 1qmyA1 GLU 30 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 1qmyA1 GLU 30 HG2 0.00 0.03 -0.27 -0.04 2.34 2.06 1qmyA1 GLU 30 HG3 -0.00 -0.02 -0.19 -0.04 2.34 2.08 1qmyA1 LEU 31 H 0.16 0.68 0.35 -0.55 8.37 9.01 1qmyA1 LEU 31 HA -0.03 0.12 0.85 -0.75 4.35 4.53 1qmyA1 LEU 31 HB2 0.27 0.04 0.02 -0.04 1.64 1.93 1qmyA1 LEU 31 HB3 0.03 -0.03 -0.06 -0.04 1.64 1.53 1qmyA1 LEU 31 HG 0.24 0.14 -0.19 -0.04 1.64 1.80 1qmyA1 LEU 31 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.57 1qmyA1 LEU 31 HD23 -0.08 0.02 -0.23 -0.04 0.89 0.56 1qmyA1 THR 32 H -0.03 0.12 0.15 -0.55 8.28 7.96 1qmyA1 THR 32 HA -0.00 0.26 0.70 -0.75 4.39 4.59 1qmyA1 THR 32 HB -0.03 -0.16 0.17 -0.04 4.32 4.26 1qmyA1 THR 32 HG23 -0.03 0.07 -0.15 -0.04 1.22 1.07 1qmyA1 LEU 33 H -0.01 0.77 0.08 -0.55 8.37 8.66 1qmyA1 LEU 33 HA 0.07 0.31 0.38 -0.75 4.35 4.36 1qmyA1 LEU 33 HB2 -0.08 -0.09 0.07 -0.04 1.64 1.49 1qmyA1 LEU 33 HB3 0.12 -0.07 0.15 -0.04 1.64 1.80 1qmyA1 LEU 33 HG 0.10 0.15 -0.06 -0.04 1.64 1.79 1qmyA1 LEU 33 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.75 1qmyA1 LEU 33 HD23 0.34 0.00 -0.14 -0.04 0.89 1.05 1qmyA1 TYR 34 H 0.24 0.23 0.12 -0.55 8.29 8.33 1qmyA1 TYR 34 HA -0.02 0.10 0.25 -0.75 4.56 4.13 1qmyA1 TYR 34 HB2 0.05 0.02 0.10 -0.04 3.06 3.19 1qmyA1 TYR 34 HB3 -0.03 0.03 0.17 -0.04 2.98 3.11 1qmyA1 TYR 34 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.05 1qmyA1 TYR 34 HE2 -0.33 0.03 -0.02 -0.04 6.85 6.49 1qmyA1 ASN 35 H -0.74 0.04 -0.32 -0.55 8.53 6.97 1qmyA1 ASN 35 HA -0.27 0.24 0.73 -0.75 4.76 4.71 1qmyA1 ASN 35 HB2 -0.33 0.04 0.16 -0.04 2.88 2.71 1qmyA1 ASN 35 HB3 -1.15 0.00 0.02 -0.04 2.79 1.61 1qmyA1 ASN 35 HD21 -0.23 0.05 -0.02 -0.04 7.03 6.80 1qmyA1 ASN 35 HD22 -0.26 0.03 0.01 -0.04 7.74 7.47 1qmyA1 GLY 36 H -0.12 0.56 -0.48 -0.55 8.43 7.84 1qmyA1 GLY 36 HA2 -0.06 0.04 0.21 -0.51 4.01 3.69 1qmyA1 GLY 36 HA3 -0.07 0.11 0.44 -0.51 4.01 3.97 1qmyA1 GLU 37 H -0.16 -0.05 -0.52 -0.55 8.60 7.32 1qmyA1 GLU 37 HA -0.07 0.08 0.45 -0.75 4.29 4.00 1qmyA1 GLU 37 HB2 -0.13 0.02 0.01 -0.04 2.09 1.95 1qmyA1 GLU 37 HB3 -0.13 -0.10 0.01 -0.04 1.99 1.73 1qmyA1 GLU 37 HG2 -0.08 0.22 -0.18 -0.04 2.34 2.26 1qmyA1 GLU 37 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.25 1qmyA1 LYS 38 H -0.04 0.12 0.23 -0.55 8.42 8.17 1qmyA1 LYS 38 HA 0.00 0.37 1.06 -0.75 4.32 4.99 1qmyA1 LYS 38 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.86 1qmyA1 LYS 38 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1qmyA1 LYS 38 HG2 -0.02 0.00 -0.10 -0.04 1.46 1.31 1qmyA1 LYS 38 HG3 -0.03 0.05 0.02 -0.04 1.46 1.46 1qmyA1 LYS 38 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1qmyA1 LYS 38 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 1qmyA1 LYS 38 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1qmyA1 LYS 38 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 1qmyA1 LYS 39 H 0.05 0.57 0.33 -0.55 8.42 8.82 1qmyA1 LYS 39 HA -0.11 0.07 0.58 -0.75 4.32 4.11 1qmyA1 LYS 39 HB2 -0.10 0.04 -0.18 -0.04 1.87 1.60 1qmyA1 LYS 39 HB3 0.06 -0.05 -0.04 -0.04 1.79 1.73 1qmyA1 LYS 39 HG2 -0.81 0.11 -0.29 -0.04 1.46 0.43 1qmyA1 LYS 39 HG3 -0.30 -0.04 0.06 -0.04 1.46 1.14 1qmyA1 LYS 39 HD2 -0.30 -0.10 -0.14 -0.04 1.69 1.11 1qmyA1 LYS 39 HD3 -0.45 0.11 -0.15 -0.04 1.68 1.15 1qmyA1 LYS 39 HE2 -0.16 -0.10 -0.04 -0.04 2.99 2.64 1qmyA1 LYS 39 HE3 -0.18 0.22 0.04 -0.04 2.99 3.04 1qmyA1 THR 40 H -0.18 0.15 0.12 -0.55 8.28 7.83 1qmyA1 THR 40 HA 0.00 0.20 0.88 -0.75 4.39 4.71 1qmyA1 THR 40 HB -0.13 -0.03 0.06 -0.04 4.32 4.17 1qmyA1 THR 40 HG23 -0.03 0.01 -0.24 -0.04 1.22 0.93 1qmyA1 PHE 41 H 0.20 0.74 0.29 -0.55 8.34 9.03 1qmyA1 PHE 41 HA -0.07 0.08 0.76 -0.75 4.62 4.64 1qmyA1 PHE 41 HB2 0.47 0.07 -0.01 -0.04 3.15 3.64 1qmyA1 PHE 41 HB3 0.26 -0.03 -0.01 -0.04 3.06 3.24 1qmyA1 PHE 41 HD2 0.04 0.05 -0.05 -0.04 7.28 7.29 1qmyA1 PHE 41 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 1qmyA1 PHE 41 HZ 0.28 -0.02 -0.10 -0.04 7.32 7.44 1qmyA1 TYR 42 H 0.21 0.12 0.09 -0.55 8.29 8.17 1qmyA1 TYR 42 HA 0.19 0.28 1.04 -0.75 4.56 5.31 1qmyA1 TYR 42 HB2 -0.32 -0.02 -0.03 -0.04 3.06 2.64 1qmyA1 TYR 42 HB3 -0.08 0.06 0.01 -0.04 2.98 2.93 1qmyA1 TYR 42 HD2 -0.43 0.09 -0.11 -0.04 7.15 6.65 1qmyA1 TYR 42 HE2 -0.01 -0.04 -0.13 -0.04 6.85 6.63 1qmyA1 SER 43 H 0.33 0.13 0.14 -0.55 8.46 8.52 1qmyA1 SER 43 HA 0.18 0.14 0.48 -0.75 4.49 4.54 1qmyA1 SER 43 HB2 0.15 -0.07 0.12 -0.04 3.95 4.11 1qmyA1 SER 43 HB3 0.13 -0.11 0.06 -0.04 3.93 3.97 1qmyA1 ARG 44 H 0.01 0.50 -0.05 -0.55 8.46 8.38 1qmyA1 ARG 44 HA -0.03 0.23 0.80 -0.75 4.34 4.58 1qmyA1 ARG 44 HB2 -0.04 -0.06 0.05 -0.04 1.90 1.81 1qmyA1 ARG 44 HB3 -0.07 -0.05 -0.02 -0.04 1.80 1.61 1qmyA1 ARG 44 HG2 -0.09 0.15 -0.23 -0.04 1.67 1.47 1qmyA1 ARG 44 HG3 0.02 0.20 -0.20 -0.04 1.67 1.64 1qmyA1 ARG 44 HD2 -0.03 0.04 -0.06 -0.04 3.22 3.14 1qmyA1 ARG 44 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.10 1qmyA1 PRO 45 HA -0.01 0.08 0.54 -0.51 4.44 4.55 1qmyA1 PRO 45 HB2 -0.02 -0.04 -0.04 -0.04 2.28 2.15 1qmyA1 PRO 45 HB3 -0.01 0.10 0.03 -0.04 2.02 2.10 1qmyA1 PRO 45 HG2 -0.02 -0.10 0.03 -0.04 2.03 1.90 1qmyA1 PRO 45 HG3 -0.02 0.08 0.03 -0.04 2.03 2.09 1qmyA1 PRO 45 HD2 -0.05 0.11 0.19 -0.04 3.68 3.89 1qmyA1 PRO 45 HD3 -0.03 0.26 0.08 -0.04 3.65 3.92 1qmyA1 ASN 46 H -0.02 0.25 0.07 -0.55 8.53 8.29 1qmyA1 ASN 46 HA -0.03 0.06 0.84 -0.75 4.76 4.88 1qmyA1 ASN 46 HB2 0.00 0.10 -0.06 -0.04 2.88 2.88 1qmyA1 ASN 46 HB3 0.01 0.10 0.22 -0.04 2.79 3.07 1qmyA1 ASN 46 HD21 0.11 -0.08 -0.00 -0.04 7.03 7.02 1qmyA1 ASN 46 HD22 0.13 0.15 0.01 -0.04 7.74 7.99 1qmyA1 ASN 47 H -0.03 0.19 0.01 -0.55 8.53 8.15 1qmyA1 ASN 47 HA -0.14 0.26 0.91 -0.75 4.76 5.04 1qmyA1 ASN 47 HB2 -0.28 -0.01 0.00 -0.04 2.88 2.55 1qmyA1 ASN 47 HB3 -0.37 0.07 0.14 -0.04 2.79 2.58 1qmyA1 ASN 47 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.94 1qmyA1 ASN 47 HD22 -0.02 -0.00 -0.09 -0.04 7.74 7.58 1qmyA1 HIS 48 H 0.03 -0.09 -0.02 -0.55 8.41 7.78 1qmyA1 HIS 48 HA 0.05 0.33 0.84 -0.75 4.63 5.11 1qmyA1 HIS 48 HB2 -0.00 -0.08 0.04 -0.04 3.26 3.18 1qmyA1 HIS 48 HB3 0.07 0.15 0.17 -0.04 3.20 3.55 1qmyA1 HIS 48 HD2 -0.03 -0.10 -0.12 -0.04 6.97 6.68 1qmyA1 HIS 48 HE1 0.03 0.04 -0.02 -0.04 7.75 7.76 1qmyA1 ASP 49 H 0.05 0.16 -0.19 -0.55 8.40 7.87 1qmyA1 ASP 49 HA 0.10 0.04 0.27 -0.75 4.63 4.29 1qmyA1 ASP 49 HB2 0.11 0.06 -0.14 -0.04 2.71 2.70 1qmyA1 ASP 49 HB3 0.20 0.13 0.10 -0.04 2.70 3.09 1qmyA1 ASN 50 H 0.02 -0.03 -0.18 -0.55 8.53 7.79 1qmyA1 ASN 50 HA -0.27 0.28 0.91 -0.75 4.76 4.92 1qmyA1 ASN 50 HB2 -0.51 -0.04 0.14 -0.04 2.88 2.43 1qmyA1 ASN 50 HB3 -0.11 0.23 -0.16 -0.04 2.79 2.72 1qmyA1 ASN 50 HD21 -0.09 0.48 0.16 -0.04 7.03 7.54 1qmyA1 ASN 50 HD22 -0.24 -0.09 0.02 -0.04 7.74 7.38 1qmyA1 ALA 51 H 0.03 0.22 -0.12 -0.55 8.40 7.98 1qmyA1 ALA 51 HA -0.14 0.08 0.46 -0.75 4.34 3.98 1qmyA1 ALA 51 HB3 -0.17 0.11 0.14 -0.04 1.41 1.45 1qmyA1 TRP 52 H 0.13 0.14 -0.16 -0.55 7.97 7.53 1qmyA1 TRP 52 HA -0.07 0.07 0.38 -0.75 4.62 4.24 1qmyA1 TRP 52 HB2 -0.03 -0.00 -0.04 -0.04 3.23 3.11 1qmyA1 TRP 52 HB3 -0.03 0.09 0.18 -0.04 3.23 3.43 1qmyA1 TRP 52 HD1 -0.00 0.05 0.19 -0.04 7.22 7.41 1qmyA1 TRP 52 HE1 -0.01 0.19 -0.05 -0.04 10.20 10.29 1qmyA1 TRP 52 HE3 -0.03 -0.05 -0.44 -0.04 7.59 7.03 1qmyA1 TRP 52 HZ2 -0.06 0.22 -0.02 -0.04 7.44 7.54 1qmyA1 TRP 52 HZ3 0.02 0.03 -0.18 -0.04 7.13 6.96 1qmyA1 TRP 52 HH2 -0.00 0.03 -0.10 -0.04 7.19 7.08 1qmyA1 LEU 53 H -1.59 0.14 -0.34 -0.55 8.37 6.03 1qmyA1 LEU 53 HA -0.66 0.08 0.38 -0.75 4.35 3.39 1qmyA1 LEU 53 HB2 -2.49 0.02 0.01 -0.04 1.64 -0.86 1qmyA1 LEU 53 HB3 -1.08 0.09 0.12 -0.04 1.64 0.72 1qmyA1 LEU 53 HG -0.50 0.02 -0.23 -0.04 1.64 0.89 1qmyA1 LEU 53 HD13 -0.38 -0.00 -0.05 -0.04 0.93 0.45 1qmyA1 LEU 53 HD23 -0.48 -0.01 -0.05 -0.04 0.89 0.31 1qmyA1 ASN 54 H -0.41 0.54 -0.02 -0.55 8.53 8.10 1qmyA1 ASN 54 HA -0.17 0.05 0.38 -0.75 4.76 4.26 1qmyA1 ASN 54 HB2 -0.16 0.02 0.18 -0.04 2.88 2.88 1qmyA1 ASN 54 HB3 -0.10 0.04 0.06 -0.04 2.79 2.75 1qmyA1 ASN 54 HD21 -0.08 0.27 -0.36 -0.04 7.03 6.81 1qmyA1 ASN 54 HD22 -0.08 -0.12 -0.09 -0.04 7.74 7.41 1qmyA1 ALA 55 H -0.16 0.48 -0.41 -0.55 8.40 7.77 1qmyA1 ALA 55 HA 0.01 0.04 0.31 -0.75 4.34 3.94 1qmyA1 ALA 55 HB3 0.00 0.05 -0.13 -0.04 1.41 1.29 1qmyA1 ILE 56 H -0.13 0.42 -0.14 -0.55 8.25 7.85 1qmyA1 ILE 56 HA -0.23 0.01 0.42 -0.75 4.18 3.62 1qmyA1 ILE 56 HB -0.22 0.11 0.15 -0.04 1.89 1.89 1qmyA1 ILE 56 HG12 -0.06 -0.01 -0.00 -0.04 1.49 1.37 1qmyA1 ILE 56 HG13 0.03 0.12 0.09 -0.04 1.21 1.40 1qmyA1 ILE 56 HG23 -0.74 -0.01 -0.18 -0.04 0.93 -0.04 1qmyA1 ILE 56 HD13 0.28 -0.04 -0.09 -0.04 0.88 0.99 1qmyA1 LEU 57 H -0.21 0.64 -0.21 -0.55 8.37 8.04 1qmyA1 LEU 57 HA -0.14 -0.03 0.32 -0.75 4.35 3.74 1qmyA1 LEU 57 HB2 -0.02 0.11 0.12 -0.04 1.64 1.80 1qmyA1 LEU 57 HB3 0.20 -0.00 -0.00 -0.04 1.64 1.79 1qmyA1 LEU 57 HG -0.22 0.14 -0.01 -0.04 1.64 1.52 1qmyA1 LEU 57 HD13 -0.22 -0.02 -0.14 -0.04 0.93 0.51 1qmyA1 LEU 57 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 1qmyA1 GLN 58 H -0.14 0.54 -0.14 -0.55 8.47 8.19 1qmyA1 GLN 58 HA -0.15 0.06 0.47 -0.75 4.36 3.98 1qmyA1 GLN 58 HB2 -0.34 0.04 0.15 -0.04 2.15 1.95 1qmyA1 GLN 58 HB3 -0.59 -0.03 0.03 -0.04 2.02 1.39 1qmyA1 GLN 58 HG2 -0.01 0.33 0.15 -0.04 2.40 2.82 1qmyA1 GLN 58 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 1qmyA1 GLN 58 HE21 0.21 0.50 0.08 -0.04 6.97 7.72 1qmyA1 GLN 58 HE22 0.05 -0.11 0.01 -0.04 7.69 7.60 1qmyA1 LEU 59 H -0.26 0.52 -0.19 -0.55 8.37 7.89 1qmyA1 LEU 59 HA -0.21 0.02 0.37 -0.75 4.35 3.77 1qmyA1 LEU 59 HB2 0.14 -0.02 0.03 -0.04 1.64 1.75 1qmyA1 LEU 59 HB3 -0.05 0.16 0.15 -0.04 1.64 1.86 1qmyA1 LEU 59 HG 0.28 0.01 -0.38 -0.04 1.64 1.50 1qmyA1 LEU 59 HD13 0.21 -0.01 -0.12 -0.04 0.93 0.97 1qmyA1 LEU 59 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 1qmyA1 PHE 60 H -0.01 0.67 -0.14 -0.55 8.34 8.30 1qmyA1 PHE 60 HA -0.01 -0.04 0.37 -0.75 4.62 4.19 1qmyA1 PHE 60 HB2 -0.07 0.11 0.11 -0.04 3.15 3.26 1qmyA1 PHE 60 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.97 1qmyA1 PHE 60 HD2 0.09 -0.09 -0.15 -0.04 7.28 7.09 1qmyA1 PHE 60 HE2 -0.01 0.01 -0.12 -0.04 7.38 7.22 1qmyA1 PHE 60 HZ -0.12 0.05 -0.10 -0.04 7.32 7.10 1qmyA1 ARG 61 H -0.19 0.54 -0.26 -0.55 8.46 7.99 1qmyA1 ARG 61 HA -0.29 -0.00 0.39 -0.75 4.34 3.69 1qmyA1 ARG 61 HB2 -1.26 -0.02 0.12 -0.04 1.90 0.70 1qmyA1 ARG 61 HB3 -0.31 0.11 0.22 -0.04 1.80 1.77 1qmyA1 ARG 61 HG2 -0.56 -0.04 0.03 -0.04 1.67 1.06 1qmyA1 ARG 61 HG3 -0.81 0.00 -0.27 -0.04 1.67 0.55 1qmyA1 ARG 61 HD2 -0.33 -0.05 0.07 -0.04 3.22 2.87 1qmyA1 ARG 61 HD3 -0.42 -0.06 0.02 -0.04 3.22 2.73 1qmyA1 TYR 62 H 0.11 0.56 -0.20 -0.55 8.29 8.22 1qmyA1 TYR 62 HA 0.19 0.01 0.35 -0.75 4.56 4.36 1qmyA1 TYR 62 HB2 0.19 0.03 0.10 -0.04 3.06 3.34 1qmyA1 TYR 62 HB3 0.16 0.11 0.18 -0.04 2.98 3.38 1qmyA1 TYR 62 HD2 0.38 0.04 -0.16 -0.04 7.15 7.37 1qmyA1 TYR 62 HE2 0.32 0.00 -0.04 -0.04 6.85 7.10 1qmyA1 VAL 63 H 0.22 0.44 -0.15 -0.55 8.24 8.20 1qmyA1 VAL 63 HA 0.10 0.15 0.64 -0.75 4.13 4.27 1qmyA1 VAL 63 HB 0.11 -0.04 0.07 -0.04 2.12 2.22 1qmyA1 VAL 63 HG13 0.32 0.01 -0.08 -0.04 0.97 1.17 1qmyA1 VAL 63 HG23 0.10 0.02 -0.12 -0.04 0.95 0.91 1qmyA1 GLU 64 H -0.01 0.35 -0.60 -0.55 8.60 7.80 1qmyA1 GLU 64 HA -0.06 0.06 0.28 -0.75 4.29 3.81 1qmyA1 GLU 64 HB2 -0.03 0.12 -0.18 -0.04 2.09 1.97 1qmyA1 GLU 64 HB3 -0.06 -0.10 0.17 -0.04 1.99 1.96 1qmyA1 GLU 64 HG2 -0.09 0.02 0.03 -0.04 2.34 2.26 1qmyA1 GLU 64 HG3 -0.08 0.12 -0.17 -0.04 2.34 2.16 1qmyA1 GLU 65 H -0.03 0.58 -0.02 -0.55 8.60 8.58 1qmyA1 GLU 65 HA -0.09 0.09 0.57 -0.75 4.29 4.11 1qmyA1 GLU 65 HB2 -0.35 0.05 0.04 -0.04 2.09 1.79 1qmyA1 GLU 65 HB3 -0.31 -0.04 0.15 -0.04 1.99 1.75 1qmyA1 GLU 65 HG2 -1.77 0.06 -0.03 -0.04 2.34 0.56 1qmyA1 GLU 65 HG3 -0.46 -0.20 -0.25 -0.04 2.34 1.39 1qmyA1 PRO 66 HA 0.01 0.14 0.48 -0.51 4.44 4.55 1qmyA1 PRO 66 HB2 0.02 0.03 -0.05 -0.04 2.28 2.23 1qmyA1 PRO 66 HB3 -0.02 0.04 0.08 -0.04 2.02 2.09 1qmyA1 PRO 66 HG2 -0.07 0.03 0.11 -0.04 2.03 2.06 1qmyA1 PRO 66 HG3 -0.14 0.11 0.10 -0.04 2.03 2.06 1qmyA1 PRO 66 HD2 -0.02 -0.10 0.31 -0.04 3.68 3.82 1qmyA1 PRO 66 HD3 -0.11 0.46 0.39 -0.04 3.65 4.34 1qmyA1 PHE 67 H 0.03 0.08 -0.16 -0.55 8.34 7.73 1qmyA1 PHE 67 HA -0.01 0.09 0.30 -0.75 4.62 4.25 1qmyA1 PHE 67 HB2 -0.25 0.02 0.09 -0.04 3.15 2.97 1qmyA1 PHE 67 HB3 -0.27 -0.06 -0.01 -0.04 3.06 2.67 1qmyA1 PHE 67 HD2 -0.43 0.04 -0.11 -0.04 7.28 6.75 1qmyA1 PHE 67 HE2 -0.60 -0.00 -0.07 -0.04 7.38 6.67 1qmyA1 PHE 67 HZ -0.13 0.01 -0.07 -0.04 7.32 7.09 1qmyA1 PHE 68 H 0.33 0.17 -0.27 -0.55 8.34 8.02 1qmyA1 PHE 68 HA -0.39 0.34 1.22 -0.75 4.62 5.03 1qmyA1 PHE 68 HB2 0.17 0.04 0.02 -0.04 3.15 3.33 1qmyA1 PHE 68 HB3 -0.29 -0.13 0.21 -0.04 3.06 2.81 1qmyA1 PHE 68 HD2 -0.19 0.02 -0.01 -0.04 7.28 7.06 1qmyA1 PHE 68 HE2 0.21 0.01 -0.06 -0.04 7.38 7.50 1qmyA1 PHE 68 HZ 0.26 0.07 -0.03 -0.04 7.32 7.57 1qmyA1 ASP 69 H 0.13 0.82 -0.21 -0.55 8.40 8.59 1qmyA1 ASP 69 HA 0.10 0.05 0.37 -0.75 4.63 4.39 1qmyA1 ASP 69 HB2 0.10 -0.00 0.06 -0.04 2.71 2.83 1qmyA1 ASP 69 HB3 0.06 0.09 0.06 -0.04 2.70 2.87 1qmyA1 TRP 70 H 0.26 0.17 -0.31 -0.55 7.97 7.55 1qmyA1 TRP 70 HA 0.04 0.11 0.31 -0.75 4.62 4.32 1qmyA1 TRP 70 HB2 0.01 0.01 0.00 -0.04 3.23 3.21 1qmyA1 TRP 70 HB3 0.01 0.03 0.03 -0.04 3.23 3.26 1qmyA1 TRP 70 HD1 -0.00 0.05 0.00 -0.04 7.22 7.23 1qmyA1 TRP 70 HE1 -0.05 0.17 0.09 -0.04 10.20 10.37 1qmyA1 TRP 70 HE3 -0.01 0.01 -0.24 -0.04 7.59 7.31 1qmyA1 TRP 70 HZ2 0.21 0.04 -0.04 -0.04 7.44 7.60 1qmyA1 TRP 70 HZ3 -0.04 -0.05 -0.07 -0.04 7.13 6.94 1qmyA1 TRP 70 HH2 -0.01 -0.04 -0.19 -0.04 7.19 6.92 1qmyA1 VAL 71 H -0.88 0.26 -0.39 -0.55 8.24 6.67 1qmyA1 VAL 71 HA -0.47 0.05 0.57 -0.75 4.13 3.52 1qmyA1 VAL 71 HB -0.69 0.13 0.14 -0.04 2.12 1.66 1qmyA1 VAL 71 HG13 -0.49 -0.03 -0.17 -0.04 0.97 0.23 1qmyA1 VAL 71 HG23 -2.15 -0.02 -0.01 -0.04 0.95 -1.27 1qmyA1 TYR 72 H -0.03 0.42 0.00 -0.55 8.29 8.13 1qmyA1 TYR 72 HA -0.06 0.01 0.34 -0.75 4.56 4.10 1qmyA1 TYR 72 HB2 -0.03 -0.05 0.07 -0.04 3.06 3.01 1qmyA1 TYR 72 HB3 0.02 0.06 0.05 -0.04 2.98 3.07 1qmyA1 TYR 72 HD2 0.03 -0.04 -0.11 -0.04 7.15 6.98 1qmyA1 TYR 72 HE2 -0.18 0.03 -0.07 -0.04 6.85 6.59 1qmyA1 SER 73 H 0.11 0.57 -0.13 -0.55 8.46 8.46 1qmyA1 SER 73 HA -0.00 0.17 0.73 -0.75 4.49 4.63 1qmyA1 SER 73 HB2 0.11 0.08 0.03 -0.04 3.95 4.13 1qmyA1 SER 73 HB3 0.06 -0.07 0.10 -0.04 3.93 3.99 1qmyA1 SER 74 H -0.05 0.29 -0.55 -0.55 8.46 7.61 1qmyA1 SER 74 HA 0.01 0.08 0.53 -0.75 4.49 4.36 1qmyA1 SER 74 HB2 0.06 0.25 0.20 -0.04 3.95 4.41 1qmyA1 SER 74 HB3 -0.04 0.14 0.22 -0.04 3.93 4.21 1qmyA1 PRO 75 HA -0.10 0.14 0.52 -0.51 4.44 4.49 1qmyA1 PRO 75 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.14 1qmyA1 PRO 75 HB3 -0.05 0.01 0.12 -0.04 2.02 2.05 1qmyA1 PRO 75 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 1qmyA1 PRO 75 HG3 -0.05 0.09 0.07 -0.04 2.03 2.09 1qmyA1 PRO 75 HD2 -0.00 0.00 0.20 -0.04 3.68 3.84 1qmyA1 PRO 75 HD3 -0.02 0.27 0.27 -0.04 3.65 4.13 1qmyA1 GLU 76 H -0.02 0.03 -0.44 -0.55 8.60 7.62 1qmyA1 GLU 76 HA -0.02 0.18 0.82 -0.75 4.29 4.52 1qmyA1 GLU 76 HB2 0.01 -0.01 -0.09 -0.04 2.09 1.95 1qmyA1 GLU 76 HB3 0.00 -0.04 -0.01 -0.04 1.99 1.90 1qmyA1 GLU 76 HG2 -0.01 0.06 -0.10 -0.04 2.34 2.26 1qmyA1 GLU 76 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 1qmyA1 ASN 77 H -0.01 0.14 0.09 -0.55 8.53 8.20 1qmyA1 ASN 77 HA -0.06 0.20 0.65 -0.75 4.76 4.79 1qmyA1 ASN 77 HB2 -0.01 0.10 0.10 -0.04 2.88 3.02 1qmyA1 ASN 77 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 1qmyA1 ASN 77 HD21 0.06 -0.09 -0.04 -0.04 7.03 6.92 1qmyA1 ASN 77 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 1qmyA1 LEU 78 H -0.10 0.41 0.16 -0.55 8.37 8.29 1qmyA1 LEU 78 HA -0.02 0.20 0.90 -0.75 4.35 4.68 1qmyA1 LEU 78 HB2 -0.17 0.10 0.12 -0.04 1.64 1.65 1qmyA1 LEU 78 HB3 0.07 -0.09 0.16 -0.04 1.64 1.74 1qmyA1 LEU 78 HG 0.01 0.19 -0.18 -0.04 1.64 1.62 1qmyA1 LEU 78 HD13 0.29 0.04 -0.03 -0.04 0.93 1.19 1qmyA1 LEU 78 HD23 0.07 0.02 -0.24 -0.04 0.89 0.69 1qmyA1 THR 79 H -0.11 0.16 -0.34 -0.55 8.28 7.44 1qmyA1 THR 79 HA -0.26 0.08 0.32 -0.75 4.39 3.79 1qmyA1 THR 79 HB -0.11 -0.00 0.04 -0.04 4.32 4.21 1qmyA1 THR 79 HG23 -0.16 -0.01 -0.13 -0.04 1.22 0.88 1qmyA1 LEU 80 H -0.19 0.18 -0.17 -0.55 8.37 7.64 1qmyA1 LEU 80 HA -0.19 0.08 0.33 -0.75 4.35 3.81 1qmyA1 LEU 80 HB2 -0.08 0.02 0.05 -0.04 1.64 1.60 1qmyA1 LEU 80 HB3 -0.03 0.05 -0.02 -0.04 1.64 1.60 1qmyA1 LEU 80 HG -0.67 -0.07 0.02 -0.04 1.64 0.88 1qmyA1 LEU 80 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1qmyA1 LEU 80 HD23 -0.20 0.01 0.00 -0.04 0.89 0.66 1qmyA1 GLU 81 H -0.01 0.17 -0.27 -0.55 8.60 7.95 1qmyA1 GLU 81 HA 0.09 0.07 0.47 -0.75 4.29 4.17 1qmyA1 GLU 81 HB2 0.26 0.11 0.08 -0.04 2.09 2.50 1qmyA1 GLU 81 HB3 0.23 0.02 0.04 -0.04 1.99 2.23 1qmyA1 GLU 81 HG2 0.07 0.00 -0.01 -0.04 2.34 2.36 1qmyA1 GLU 81 HG3 0.06 -0.08 0.04 -0.04 2.34 2.33 1qmyA1 ALA 82 H -0.10 0.48 -0.10 -0.55 8.40 8.14 1qmyA1 ALA 82 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1qmyA1 ALA 82 HB3 -0.66 0.01 0.04 -0.04 1.41 0.77 1qmyA1 ILE 83 H -0.08 0.64 -0.08 -0.55 8.25 8.18 1qmyA1 ILE 83 HA 0.18 0.01 0.38 -0.75 4.18 3.99 1qmyA1 ILE 83 HB -0.14 0.08 0.12 -0.04 1.89 1.91 1qmyA1 ILE 83 HG12 0.27 0.01 0.01 -0.04 1.49 1.74 1qmyA1 ILE 83 HG13 -0.10 0.00 0.03 -0.04 1.21 1.10 1qmyA1 ILE 83 HG23 -0.41 -0.01 -0.27 -0.04 0.93 0.20 1qmyA1 ILE 83 HD13 -0.09 -0.03 -0.06 -0.04 0.88 0.66 1qmyA1 LYS 84 H 0.06 0.51 -0.17 -0.55 8.42 8.26 1qmyA1 LYS 84 HA 0.13 -0.01 0.37 -0.75 4.32 4.05 1qmyA1 LYS 84 HB2 0.12 -0.02 0.12 -0.04 1.87 2.04 1qmyA1 LYS 84 HB3 0.11 0.12 0.19 -0.04 1.79 2.17 1qmyA1 LYS 84 HG2 0.09 -0.00 -0.06 -0.04 1.46 1.45 1qmyA1 LYS 84 HG3 0.11 -0.01 -0.33 -0.04 1.46 1.19 1qmyA1 LYS 84 HD2 0.11 -0.03 0.04 -0.04 1.69 1.77 1qmyA1 LYS 84 HD3 0.09 -0.01 0.00 -0.04 1.68 1.72 1qmyA1 LYS 84 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1qmyA1 LYS 84 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1qmyA1 GLN 85 H 0.19 0.54 -0.18 -0.55 8.47 8.47 1qmyA1 GLN 85 HA 0.17 0.03 0.45 -0.75 4.36 4.26 1qmyA1 GLN 85 HB2 0.26 -0.01 0.10 -0.04 2.15 2.46 1qmyA1 GLN 85 HB3 0.40 0.07 0.16 -0.04 2.02 2.62 1qmyA1 GLN 85 HG2 0.35 0.01 -0.26 -0.04 2.40 2.45 1qmyA1 GLN 85 HG3 0.21 -0.02 0.02 -0.04 2.39 2.56 1qmyA1 GLN 85 HE21 0.22 -0.01 -0.02 -0.04 6.97 7.12 1qmyA1 GLN 85 HE22 0.14 -0.01 -0.01 -0.04 7.69 7.77 1qmyA1 LEU 86 H 0.28 0.61 -0.13 -0.55 8.37 8.59 1qmyA1 LEU 86 HA 0.26 0.04 0.39 -0.75 4.35 4.30 1qmyA1 LEU 86 HB2 0.32 0.08 0.13 -0.04 1.64 2.13 1qmyA1 LEU 86 HB3 0.28 -0.07 -0.05 -0.04 1.64 1.75 1qmyA1 LEU 86 HG 0.69 0.09 0.01 -0.04 1.64 2.39 1qmyA1 LEU 86 HD13 0.54 -0.04 -0.13 -0.04 0.93 1.26 1qmyA1 LEU 86 HD23 0.35 -0.00 -0.08 -0.04 0.89 1.11 1qmyA1 GLU 87 H 0.15 0.69 -0.12 -0.55 8.60 8.77 1qmyA1 GLU 87 HA 0.07 0.01 0.52 -0.75 4.29 4.14 1qmyA1 GLU 87 HB2 0.12 0.09 0.18 -0.04 2.09 2.43 1qmyA1 GLU 87 HB3 0.09 -0.01 0.07 -0.04 1.99 2.10 1qmyA1 GLU 87 HG2 0.06 0.07 0.08 -0.04 2.34 2.51 1qmyA1 GLU 87 HG3 0.08 0.25 0.03 -0.04 2.34 2.65 1qmyA1 ASP 88 H 0.12 0.46 -0.20 -0.55 8.40 8.23 1qmyA1 ASP 88 HA 0.07 -0.01 0.33 -0.75 4.63 4.28 1qmyA1 ASP 88 HB2 0.11 0.15 0.17 -0.04 2.71 3.10 1qmyA1 ASP 88 HB3 0.08 -0.04 -0.02 -0.04 2.70 2.68 1qmyA1 LEU 89 H 0.13 0.33 -0.25 -0.55 8.37 8.04 1qmyA1 LEU 89 HA 0.09 0.08 0.66 -0.75 4.35 4.43 1qmyA1 LEU 89 HB2 0.14 0.00 0.08 -0.04 1.64 1.82 1qmyA1 LEU 89 HB3 0.09 -0.01 0.01 -0.04 1.64 1.69 1qmyA1 LEU 89 HG 0.16 0.10 0.01 -0.04 1.64 1.87 1qmyA1 LEU 89 HD13 0.26 -0.03 -0.07 -0.04 0.93 1.04 1qmyA1 LEU 89 HD23 0.11 -0.01 0.00 -0.04 0.89 0.96 1qmyA1 THR 90 H 0.09 0.41 -0.11 -0.55 8.28 8.12 1qmyA1 THR 90 HA 0.06 0.30 1.08 -0.75 4.39 5.08 1qmyA1 THR 90 HB 0.04 -0.08 0.03 -0.04 4.32 4.27 1qmyA1 THR 90 HG23 0.08 -0.01 -0.09 -0.04 1.22 1.16 1qmyA1 GLY 91 H 0.05 0.66 0.12 -0.55 8.43 8.72 1qmyA1 GLY 91 HA2 0.04 0.02 0.31 -0.51 4.01 3.86 1qmyA1 GLY 91 HA3 0.03 0.07 0.51 -0.51 4.01 4.11 1qmyA1 LEU 92 H 0.02 0.07 -0.23 -0.55 8.37 7.68 1qmyA1 LEU 92 HA -0.01 0.17 0.78 -0.75 4.35 4.53 1qmyA1 LEU 92 HB2 -0.06 -0.04 -0.12 -0.04 1.64 1.37 1qmyA1 LEU 92 HB3 -0.10 0.02 -0.04 -0.04 1.64 1.48 1qmyA1 LEU 92 HG -0.00 0.17 -0.27 -0.04 1.64 1.50 1qmyA1 LEU 92 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 1qmyA1 LEU 92 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1qmyA1 GLU 93 H -0.03 0.20 0.15 -0.55 8.60 8.37 1qmyA1 GLU 93 HA 0.06 0.11 0.73 -0.75 4.29 4.44 1qmyA1 GLU 93 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1qmyA1 GLU 93 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1qmyA1 GLU 93 HG2 0.07 0.06 0.04 -0.04 2.34 2.46 1qmyA1 GLU 93 HG3 0.04 0.03 0.00 -0.04 2.34 2.38 1qmyA1 LEU 94 H 0.07 0.15 0.07 -0.55 8.37 8.12 1qmyA1 LEU 94 HA -0.18 0.46 0.87 -0.75 4.35 4.75 1qmyA1 LEU 94 HB2 0.03 0.03 -0.02 -0.04 1.64 1.65 1qmyA1 LEU 94 HB3 -0.06 -0.06 0.04 -0.04 1.64 1.52 1qmyA1 LEU 94 HG -0.10 -0.02 -0.75 -0.04 1.64 0.73 1qmyA1 LEU 94 HD13 0.01 0.01 -0.24 -0.04 0.93 0.67 1qmyA1 LEU 94 HD23 -0.69 0.05 -0.15 -0.04 0.89 0.06 1qmyA1 HIS 95 H 0.19 0.10 -0.05 -0.55 8.41 8.11 1qmyA1 HIS 95 HA 0.16 0.17 0.71 -0.75 4.63 4.92 1qmyA1 HIS 95 HB2 0.06 -0.01 0.07 -0.04 3.26 3.35 1qmyA1 HIS 95 HB3 0.09 0.03 0.07 -0.04 3.20 3.34 1qmyA1 HIS 95 HD2 0.07 -0.00 0.03 -0.04 6.97 7.02 1qmyA1 HIS 95 HE1 0.06 0.04 -0.06 -0.04 7.75 7.74 1qmyA1 GLU 96 H 0.11 0.15 -0.26 -0.55 8.60 8.05 1qmyA1 GLU 96 HA 0.14 0.15 0.78 -0.75 4.29 4.61 1qmyA1 GLU 96 HB2 0.06 0.02 0.12 -0.04 2.09 2.25 1qmyA1 GLU 96 HB3 0.07 0.00 0.13 -0.04 1.99 2.15 1qmyA1 GLU 96 HG2 0.11 0.12 -0.27 -0.04 2.34 2.26 1qmyA1 GLU 96 HG3 0.11 -0.12 -0.25 -0.04 2.34 2.04 1qmyA1 GLY 97 H 0.28 0.24 -0.13 -0.55 8.43 8.27 1qmyA1 GLY 97 HA2 0.30 0.04 0.47 -0.51 4.01 4.31 1qmyA1 GLY 97 HA3 0.04 0.19 0.82 -0.51 4.01 4.54 1qmyA1 GLY 98 H -0.40 0.25 0.25 -0.55 8.43 7.98 1qmyA1 GLY 98 HA2 -0.55 0.20 0.48 -0.51 4.01 3.64 1qmyA1 GLY 98 HA3 -1.64 0.03 0.23 -0.51 4.01 2.11 1qmyA1 PRO 99 HA -0.07 0.19 0.69 -0.51 4.44 4.74 1qmyA1 PRO 99 HB2 -0.06 -0.09 0.09 -0.04 2.28 2.18 1qmyA1 PRO 99 HB3 -0.09 0.12 0.05 -0.04 2.02 2.07 1qmyA1 PRO 99 HG2 -0.11 -0.09 0.15 -0.04 2.03 1.94 1qmyA1 PRO 99 HG3 -0.11 0.13 0.07 -0.04 2.03 2.08 1qmyA1 PRO 99 HD2 -0.38 0.12 0.12 -0.04 3.68 3.50 1qmyA1 PRO 99 HD3 -0.26 0.21 0.13 -0.04 3.65 3.68 1qmyA1 PRO 100 HA 0.18 0.07 0.25 -0.51 4.44 4.43 1qmyA1 PRO 100 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 1qmyA1 PRO 100 HB3 0.22 0.13 0.08 -0.04 2.02 2.40 1qmyA1 PRO 100 HG2 0.04 -0.02 0.05 -0.04 2.03 2.06 1qmyA1 PRO 100 HG3 0.08 0.05 0.03 -0.04 2.03 2.16 1qmyA1 PRO 100 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 1qmyA1 PRO 100 HD3 0.15 0.23 0.22 -0.04 3.65 4.21 1qmyA1 ALA 101 H 0.02 0.13 -0.15 -0.55 8.40 7.85 1qmyA1 ALA 101 HA 0.05 0.10 0.40 -0.75 4.34 4.13 1qmyA1 ALA 101 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1qmyA1 LEU 102 H 0.01 0.09 -0.22 -0.55 8.37 7.70 1qmyA1 LEU 102 HA 0.10 0.09 0.44 -0.75 4.35 4.23 1qmyA1 LEU 102 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.64 1qmyA1 LEU 102 HB3 -0.02 0.08 0.12 -0.04 1.64 1.78 1qmyA1 LEU 102 HG 0.04 0.04 -0.21 -0.04 1.64 1.46 1qmyA1 LEU 102 HD13 0.07 0.00 0.03 -0.04 0.93 0.99 1qmyA1 LEU 102 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1qmyA1 VAL 103 H 0.02 0.53 -0.07 -0.55 8.24 8.17 1qmyA1 VAL 103 HA 0.06 0.06 0.36 -0.75 4.13 3.85 1qmyA1 VAL 103 HB 0.14 0.05 0.02 -0.04 2.12 2.29 1qmyA1 VAL 103 HG13 0.24 -0.00 -0.22 -0.04 0.97 0.94 1qmyA1 VAL 103 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.70 1qmyA1 ILE 104 H 0.11 0.51 -0.23 -0.55 8.25 8.09 1qmyA1 ILE 104 HA 0.08 0.00 0.29 -0.75 4.18 3.80 1qmyA1 ILE 104 HB 0.12 0.09 0.12 -0.04 1.89 2.17 1qmyA1 ILE 104 HG12 0.18 -0.02 -0.05 -0.04 1.49 1.56 1qmyA1 ILE 104 HG13 0.06 -0.03 -0.02 -0.04 1.21 1.18 1qmyA1 ILE 104 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.82 1qmyA1 ILE 104 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 1qmyA1 TRP 105 H 0.28 0.47 -0.17 -0.55 7.97 8.00 1qmyA1 TRP 105 HA -0.01 0.00 0.39 -0.75 4.62 4.24 1qmyA1 TRP 105 HB2 -0.01 0.06 0.16 -0.04 3.23 3.39 1qmyA1 TRP 105 HB3 -0.01 0.07 0.16 -0.04 3.23 3.41 1qmyA1 TRP 105 HD1 0.00 0.02 -0.12 -0.04 7.22 7.08 1qmyA1 TRP 105 HE1 -0.00 -0.02 -0.03 -0.04 10.20 10.11 1qmyA1 TRP 105 HE3 -0.03 -0.01 -0.02 -0.04 7.59 7.49 1qmyA1 TRP 105 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.36 1qmyA1 TRP 105 HZ3 -0.04 0.08 -0.24 -0.04 7.13 6.89 1qmyA1 TRP 105 HH2 -0.01 -0.02 -0.07 -0.04 7.19 7.04 1qmyA1 ASN 106 H 0.17 0.64 -0.10 -0.55 8.53 8.69 1qmyA1 ASN 106 HA 0.04 0.01 0.39 -0.75 4.76 4.46 1qmyA1 ASN 106 HB2 0.08 0.03 0.10 -0.04 2.88 3.04 1qmyA1 ASN 106 HB3 0.07 0.06 0.13 -0.04 2.79 3.02 1qmyA1 ASN 106 HD21 0.07 -0.09 0.01 -0.04 7.03 6.98 1qmyA1 ASN 106 HD22 0.06 0.03 0.06 -0.04 7.74 7.85 1qmyA1 ILE 107 H -0.06 0.36 -0.43 -0.55 8.25 7.56 1qmyA1 ILE 107 HA -0.24 0.24 0.99 -0.75 4.18 4.42 1qmyA1 ILE 107 HB -0.43 -0.09 0.09 -0.04 1.89 1.42 1qmyA1 ILE 107 HG12 -0.08 0.25 -0.01 -0.04 1.49 1.60 1qmyA1 ILE 107 HG13 -0.30 0.01 -0.29 -0.04 1.21 0.58 1qmyA1 ILE 107 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.74 1qmyA1 ILE 107 HD13 -0.40 -0.05 -0.14 -0.04 0.88 0.26 1qmyA1 LYS 108 H -0.24 0.42 -0.15 -0.55 8.42 7.90 1qmyA1 LYS 108 HA -0.26 -0.01 0.33 -0.75 4.32 3.63 1qmyA1 LYS 108 HB2 -0.30 -0.06 0.12 -0.04 1.87 1.60 1qmyA1 LYS 108 HB3 -0.33 0.08 0.19 -0.04 1.79 1.68 1qmyA1 LYS 108 HG2 -0.41 0.13 0.14 -0.04 1.46 1.27 1qmyA1 LYS 108 HG3 -0.31 -0.05 -0.05 -0.04 1.46 1.01 1qmyA1 LYS 108 HD2 -0.82 0.01 0.04 -0.04 1.69 0.88 1qmyA1 LYS 108 HD3 -1.64 -0.03 0.09 -0.04 1.68 0.07 1qmyA1 LYS 108 HE2 -0.57 -0.05 0.02 -0.04 2.99 2.35 1qmyA1 LYS 108 HE3 -1.49 -0.06 0.02 -0.04 2.99 1.41 1qmyA1 HIS 109 H -0.15 0.15 -0.26 -0.55 8.41 7.60 1qmyA1 HIS 109 HA -0.15 0.10 0.42 -0.75 4.63 4.24 1qmyA1 HIS 109 HB2 -0.09 -0.01 0.10 -0.04 3.26 3.21 1qmyA1 HIS 109 HB3 -0.15 -0.02 0.08 -0.04 3.20 3.08 1qmyA1 HIS 109 HD2 -0.05 -0.04 -0.13 -0.04 6.97 6.70 1qmyA1 HIS 109 HE1 -0.08 0.37 0.13 -0.04 7.75 8.12 1qmyA1 LEU 110 H -0.62 0.61 -0.34 -0.55 8.37 7.47 1qmyA1 LEU 110 HA -0.13 0.13 0.78 -0.75 4.35 4.37 1qmyA1 LEU 110 HB2 -0.50 0.12 0.06 -0.04 1.64 1.28 1qmyA1 LEU 110 HB3 -0.01 -0.10 0.13 -0.04 1.64 1.63 1qmyA1 LEU 110 HG -0.81 -0.02 -0.05 -0.04 1.64 0.71 1qmyA1 LEU 110 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1qmyA1 LEU 110 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1qmyA1 LEU 111 H -0.28 0.49 -0.20 -0.55 8.37 7.84 1qmyA1 LEU 111 HA -0.19 0.02 0.89 -0.75 4.35 4.31 1qmyA1 LEU 111 HB2 -0.24 0.32 0.08 -0.04 1.64 1.75 1qmyA1 LEU 111 HB3 -0.33 -0.24 0.06 -0.04 1.64 1.10 1qmyA1 LEU 111 HG -0.44 0.17 -0.14 -0.04 1.64 1.19 1qmyA1 LEU 111 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 1qmyA1 LEU 111 HD23 -0.80 -0.03 -0.14 -0.04 0.89 -0.12 1qmyA1 HIS 112 H -0.02 -0.01 0.20 -0.55 8.41 8.03 1qmyA1 HIS 112 HA -0.07 0.12 0.48 -0.75 4.63 4.41 1qmyA1 HIS 112 HB2 -0.05 -0.00 0.16 -0.04 3.26 3.32 1qmyA1 HIS 112 HB3 -0.10 -0.10 0.21 -0.04 3.20 3.18 1qmyA1 HIS 112 HD2 -0.05 0.05 -0.13 -0.04 6.97 6.78 1qmyA1 HIS 112 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1qmyA1 THR 113 H -0.11 -0.08 -0.04 -0.55 8.28 7.49 1qmyA1 THR 113 HA -0.15 0.06 0.45 -0.75 4.39 4.00 1qmyA1 THR 113 HB -0.14 -0.04 -0.05 -0.04 4.32 4.04 1qmyA1 THR 113 HG23 -0.02 0.06 -0.12 -0.04 1.22 1.09 1qmyA1 GLY 114 H -0.11 0.06 0.21 -0.55 8.43 8.04 1qmyA1 GLY 114 HA2 -0.11 0.18 0.52 -0.51 4.01 4.08 1qmyA1 GLY 114 HA3 -0.08 -0.04 0.37 -0.51 4.01 3.75 1qmyA1 ILE 115 H -0.11 0.26 0.22 -0.55 8.25 8.07 1qmyA1 ILE 115 HA -0.02 0.21 0.91 -0.75 4.18 4.52 1qmyA1 ILE 115 HB -0.18 -0.02 0.14 -0.04 1.89 1.79 1qmyA1 ILE 115 HG12 -0.13 0.22 -0.08 -0.04 1.49 1.46 1qmyA1 ILE 115 HG13 -0.10 -0.01 -0.04 -0.04 1.21 1.02 1qmyA1 ILE 115 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.90 1qmyA1 ILE 115 HD13 -0.02 -0.01 -0.29 -0.04 0.88 0.52 1qmyA1 GLY 116 H 0.03 0.63 0.33 -0.55 8.43 8.88 1qmyA1 GLY 116 HA2 0.20 0.17 0.79 -0.51 4.01 4.66 1qmyA1 GLY 116 HA3 0.07 0.12 0.33 -0.51 4.01 4.02 1qmyA1 THR 117 H 0.09 0.65 0.06 -0.55 8.28 8.54 1qmyA1 THR 117 HA -0.01 0.31 0.88 -0.75 4.39 4.81 1qmyA1 THR 117 HB -0.04 -0.08 0.12 -0.04 4.32 4.27 1qmyA1 THR 117 HG23 -0.11 0.04 -0.13 -0.04 1.22 0.98 1qmyA1 ALA 118 H 0.09 0.19 0.12 -0.55 8.40 8.25 1qmyA1 ALA 118 HA 0.33 0.15 0.34 -0.75 4.34 4.41 1qmyA1 ALA 118 HB3 0.21 -0.02 0.03 -0.04 1.41 1.60 1qmyA1 SER 119 H 0.05 -0.03 -0.23 -0.55 8.46 7.70 1qmyA1 SER 119 HA 0.05 0.11 0.35 -0.75 4.49 4.25 1qmyA1 SER 119 HB2 0.03 -0.00 -0.02 -0.04 3.95 3.91 1qmyA1 SER 119 HB3 0.03 0.05 0.01 -0.04 3.93 3.97 1qmyA1 ARG 120 H 0.06 -0.07 -0.35 -0.55 8.46 7.54 1qmyA1 ARG 120 HA 0.05 0.22 0.75 -0.75 4.34 4.60 1qmyA1 ARG 120 HB2 0.08 -0.12 0.19 -0.04 1.90 2.02 1qmyA1 ARG 120 HB3 0.06 0.08 0.11 -0.04 1.80 2.00 1qmyA1 ARG 120 HG2 0.04 0.13 -0.12 -0.04 1.67 1.68 1qmyA1 ARG 120 HG3 0.05 -0.11 -0.15 -0.04 1.67 1.42 1qmyA1 ARG 120 HD2 0.06 0.03 0.02 -0.04 3.22 3.29 1qmyA1 ARG 120 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 1qmyA1 PRO 121 HA 0.02 0.01 0.40 -0.51 4.44 4.37 1qmyA1 PRO 121 HB2 0.07 0.01 -0.07 -0.04 2.28 2.24 1qmyA1 PRO 121 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 1qmyA1 PRO 121 HG2 0.09 -0.02 0.02 -0.04 2.03 2.07 1qmyA1 PRO 121 HG3 0.11 0.28 0.00 -0.04 2.03 2.38 1qmyA1 PRO 121 HD2 0.06 0.05 0.06 -0.04 3.68 3.81 1qmyA1 PRO 121 HD3 0.06 0.24 -0.44 -0.04 3.65 3.47 1qmyA1 SER 122 H -0.02 0.21 -0.02 -0.55 8.46 8.09 1qmyA1 SER 122 HA 0.01 0.15 0.46 -0.75 4.49 4.36 1qmyA1 SER 122 HB2 0.00 0.12 -0.34 -0.04 3.95 3.69 1qmyA1 SER 122 HB3 -0.02 0.04 -0.42 -0.04 3.93 3.49 1qmyA1 GLU 123 H -0.02 0.10 0.12 -0.55 8.60 8.25 1qmyA1 GLU 123 HA 0.03 0.08 0.34 -0.75 4.29 3.98 1qmyA1 GLU 123 HB2 0.00 -0.06 0.18 -0.04 2.09 2.17 1qmyA1 GLU 123 HB3 -0.01 0.04 0.15 -0.04 1.99 2.13 1qmyA1 GLU 123 HG2 0.07 0.00 -0.11 -0.04 2.34 2.26 1qmyA1 GLU 123 HG3 0.07 0.01 0.07 -0.04 2.34 2.46 1qmyA1 VAL 124 H -0.04 0.49 0.09 -0.55 8.24 8.23 1qmyA1 VAL 124 HA -0.11 0.28 0.96 -0.75 4.13 4.50 1qmyA1 VAL 124 HB -0.01 0.02 0.01 -0.04 2.12 2.09 1qmyA1 VAL 124 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1qmyA1 VAL 124 HG23 0.05 -0.02 -0.19 -0.04 0.95 0.75 1qmyA1 CYS 125 H -0.49 0.71 0.33 -0.55 8.50 8.50 1qmyA1 CYS 125 HA -0.17 0.23 0.92 -0.75 4.58 4.80 1qmyA1 CYS 125 HB2 -2.10 -0.05 -0.10 -0.04 2.97 0.67 1qmyA1 CYS 125 HB3 -0.48 -0.07 -0.45 -0.04 2.97 1.93 1qmyA1 VAL 126 H -0.02 0.70 0.35 -0.55 8.24 8.73 1qmyA1 VAL 126 HA -0.06 0.16 1.03 -0.75 4.13 4.51 1qmyA1 VAL 126 HB -0.06 0.01 0.14 -0.04 2.12 2.17 1qmyA1 VAL 126 HG13 0.20 0.00 0.02 -0.04 0.97 1.15 1qmyA1 VAL 126 HG23 -0.23 0.07 0.03 -0.04 0.95 0.78 1qmyA1 VAL 127 H 0.00 0.56 0.20 -0.55 8.24 8.45 1qmyA1 VAL 127 HA 0.17 -0.06 0.45 -0.75 4.13 3.94 1qmyA1 VAL 127 HB 0.03 -0.08 0.05 -0.04 2.12 2.07 1qmyA1 VAL 127 HG13 0.11 0.08 -0.33 -0.04 0.97 0.79 1qmyA1 VAL 127 HG23 -0.02 0.08 0.10 -0.04 0.95 1.06 1qmyA1 ASP 128 H 0.03 -0.01 0.23 -0.55 8.40 8.10 1qmyA1 ASP 128 HA -0.10 0.29 0.89 -0.75 4.63 4.96 1qmyA1 ASP 128 HB2 -0.09 0.08 0.19 -0.04 2.71 2.85 1qmyA1 ASP 128 HB3 -0.11 0.09 -0.02 -0.04 2.70 2.61 1qmyA1 GLY 129 H -0.01 0.12 0.04 -0.55 8.43 8.03 1qmyA1 GLY 129 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1qmyA1 GLY 129 HA3 -0.02 0.20 0.74 -0.51 4.01 4.42 1qmyA1 THR 130 H 0.01 -0.18 -0.18 -0.55 8.28 7.37 1qmyA1 THR 130 HA 0.00 0.12 0.43 -0.75 4.39 4.19 1qmyA1 THR 130 HB 0.05 -0.10 -0.05 -0.04 4.32 4.18 1qmyA1 THR 130 HG23 0.02 0.08 -0.08 -0.04 1.22 1.20 1qmyA1 ASP 131 H -0.00 0.12 0.11 -0.55 8.40 8.08 1qmyA1 ASP 131 HA -0.02 0.07 0.48 -0.75 4.63 4.41 1qmyA1 ASP 131 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 1qmyA1 ASP 131 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 1qmyA1 MET 132 H -0.03 0.17 0.13 -0.55 8.47 8.20 1qmyA1 MET 132 HA -0.07 0.22 0.97 -0.75 4.52 4.89 1qmyA1 MET 132 HB2 -0.02 0.05 -0.03 -0.04 2.15 2.11 1qmyA1 MET 132 HB3 0.01 0.01 -0.11 -0.04 2.03 1.90 1qmyA1 MET 132 HG2 -0.05 0.09 -0.16 -0.04 2.63 2.47 1qmyA1 MET 132 HG3 -0.19 0.00 -0.14 -0.04 2.56 2.19 1qmyA1 MET 132 HE3 -0.57 0.00 -0.05 -0.04 2.10 1.44 1qmyA1 SER 133 H -0.10 0.24 0.15 -0.55 8.46 8.20 1qmyA1 SER 133 HA -0.11 0.18 0.87 -0.75 4.49 4.68 1qmyA1 SER 133 HB2 -0.09 0.10 -0.05 -0.04 3.95 3.87 1qmyA1 SER 133 HB3 -0.10 0.06 0.02 -0.04 3.93 3.87 1qmyA1 LEU 134 H -0.22 0.19 0.15 -0.55 8.37 7.94 1qmyA1 LEU 134 HA -0.70 0.09 0.31 -0.75 4.35 3.29 1qmyA1 LEU 134 HB2 -0.32 0.02 0.15 -0.04 1.64 1.45 1qmyA1 LEU 134 HB3 -0.23 -0.03 0.08 -0.04 1.64 1.42 1qmyA1 LEU 134 HG -0.23 0.05 -0.06 -0.04 1.64 1.37 1qmyA1 LEU 134 HD13 -1.10 0.05 -0.03 -0.04 0.93 -0.19 1qmyA1 LEU 134 HD23 -0.34 -0.00 -0.01 -0.04 0.89 0.50 1qmyA1 ALA 135 H -0.20 0.03 -0.23 -0.55 8.40 7.45 1qmyA1 ALA 135 HA -0.05 0.15 0.45 -0.75 4.34 4.13 1qmyA1 ALA 135 HB3 -0.09 0.00 0.04 -0.04 1.41 1.32 1qmyA1 ASP 136 H -0.39 0.51 -0.46 -0.55 8.40 7.51 1qmyA1 ASP 136 HA 0.03 0.07 0.52 -0.75 4.63 4.49 1qmyA1 ASP 136 HB2 -0.24 0.11 0.06 -0.04 2.71 2.61 1qmyA1 ASP 136 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 1qmyA1 PHE 137 H -0.42 0.47 -0.18 -0.55 8.34 7.67 1qmyA1 PHE 137 HA -0.01 0.12 0.76 -0.75 4.62 4.74 1qmyA1 PHE 137 HB2 0.12 -0.06 0.06 -0.04 3.15 3.23 1qmyA1 PHE 137 HB3 0.26 0.06 -0.39 -0.04 3.06 2.95 1qmyA1 PHE 137 HD2 0.01 -0.00 -0.33 -0.04 7.28 6.91 1qmyA1 PHE 137 HE2 -0.18 -0.05 -0.20 -0.04 7.38 6.91 1qmyA1 PHE 137 HZ -0.02 -0.11 -0.23 -0.04 7.32 6.92 1qmyA1 HIS 138 H -0.50 0.56 0.30 -0.55 8.41 8.22 1qmyA1 HIS 138 HA -0.05 0.21 1.04 -0.75 4.63 5.08 1qmyA1 HIS 138 HB2 -0.27 -0.11 0.24 -0.04 3.26 3.08 1qmyA1 HIS 138 HB3 -0.90 0.01 0.07 -0.04 3.20 2.34 1qmyA1 HIS 138 HD2 -1.57 -0.10 -0.14 -0.04 6.97 5.12 1qmyA1 HIS 138 HE1 0.38 0.02 -0.03 -0.04 7.75 8.07 1qmyA1 ALA 139 H 0.10 0.22 0.23 -0.55 8.40 8.40 1qmyA1 ALA 139 HA -0.01 0.22 0.79 -0.75 4.34 4.59 1qmyA1 ALA 139 HB3 -0.59 0.02 0.03 -0.04 1.41 0.83 1qmyA1 GLY 140 H -0.26 0.59 0.43 -0.55 8.43 8.65 1qmyA1 GLY 140 HA2 -0.16 -0.01 0.34 -0.51 4.01 3.67 1qmyA1 GLY 140 HA3 -0.54 0.14 0.67 -0.51 4.01 3.77 1qmyA1 ILE 141 H -0.38 0.41 0.40 -0.55 8.25 8.13 1qmyA1 ILE 141 HA 0.01 0.29 1.07 -0.75 4.18 4.80 1qmyA1 ILE 141 HB -0.10 -0.12 0.15 -0.04 1.89 1.78 1qmyA1 ILE 141 HG12 0.13 0.10 -0.14 -0.04 1.49 1.55 1qmyA1 ILE 141 HG13 0.06 -0.04 -0.15 -0.04 1.21 1.04 1qmyA1 ILE 141 HG23 0.01 0.01 -0.13 -0.04 0.93 0.77 1qmyA1 ILE 141 HD13 -0.01 -0.00 -0.20 -0.04 0.88 0.63 1qmyA1 PHE 142 H 0.21 0.77 0.35 -0.55 8.34 9.12 1qmyA1 PHE 142 HA 0.04 0.25 1.13 -0.75 4.62 5.28 1qmyA1 PHE 142 HB2 0.39 -0.02 -0.20 -0.04 3.15 3.29 1qmyA1 PHE 142 HB3 0.24 0.07 -0.19 -0.04 3.06 3.14 1qmyA1 PHE 142 HD2 0.03 0.03 -0.35 -0.04 7.28 6.95 1qmyA1 PHE 142 HE2 -0.10 0.08 -0.17 -0.04 7.38 7.15 1qmyA1 PHE 142 HZ -0.07 0.03 -0.31 -0.04 7.32 6.93 1qmyA1 LEU 143 H 0.21 0.82 0.29 -0.55 8.37 9.14 1qmyA1 LEU 143 HA 0.10 0.06 0.50 -0.75 4.35 4.25 1qmyA1 LEU 143 HB2 0.08 0.17 0.13 -0.04 1.64 1.98 1qmyA1 LEU 143 HB3 0.11 -0.07 0.09 -0.04 1.64 1.73 1qmyA1 LEU 143 HG 0.08 -0.27 -0.23 -0.04 1.64 1.18 1qmyA1 LEU 143 HD13 0.05 0.03 -0.28 -0.04 0.93 0.69 1qmyA1 LEU 143 HD23 0.04 0.06 -0.04 -0.04 0.89 0.91 1qmyA1 LYS 144 H 0.10 0.90 0.24 -0.55 8.42 9.10 1qmyA1 LYS 144 HA 0.24 0.13 0.82 -0.75 4.32 4.75 1qmyA1 LYS 144 HB2 -0.28 0.02 -0.11 -0.04 1.87 1.46 1qmyA1 LYS 144 HB3 -0.02 0.07 0.14 -0.04 1.79 1.94 1qmyA1 LYS 144 HG2 -0.08 -0.02 -0.13 -0.04 1.46 1.20 1qmyA1 LYS 144 HG3 0.10 -0.02 -0.01 -0.04 1.46 1.48 1qmyA1 LYS 144 HD2 -2.29 0.01 -0.13 -0.04 1.69 -0.76 1qmyA1 LYS 144 HD3 -0.61 -0.00 -0.10 -0.04 1.68 0.92 1qmyA1 LYS 144 HE2 -0.19 -0.01 -0.08 -0.04 2.99 2.66 1qmyA1 LYS 144 HE3 -1.04 0.05 -0.10 -0.04 2.99 1.86 1qmyA1 GLY 145 H 0.12 0.23 0.03 -0.55 8.43 8.27 1qmyA1 GLY 145 HA2 0.06 0.10 0.31 -0.51 4.01 3.96 1qmyA1 GLY 145 HA3 0.05 0.20 0.72 -0.51 4.01 4.47 1qmyA1 GLN 146 H 0.09 0.07 -0.31 -0.55 8.47 7.78 1qmyA1 GLN 146 HA 0.06 0.03 0.20 -0.75 4.36 3.90 1qmyA1 GLN 146 HB2 0.04 0.25 0.08 -0.04 2.15 2.48 1qmyA1 GLN 146 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 1qmyA1 GLN 146 HG2 0.05 -0.06 -0.32 -0.04 2.40 2.03 1qmyA1 GLN 146 HG3 0.03 0.05 -0.07 -0.04 2.39 2.36 1qmyA1 GLN 146 HE21 0.07 0.07 -0.05 -0.04 6.97 7.02 1qmyA1 GLN 146 HE22 0.07 -0.08 -0.08 -0.04 7.69 7.55 1qmyA1 GLU 147 H 0.08 -0.04 -1.05 -0.55 8.60 7.04 1qmyA1 GLU 147 HA 0.06 0.20 0.80 -0.75 4.29 4.60 1qmyA1 GLU 147 HB2 0.06 -0.03 0.03 -0.04 2.09 2.10 1qmyA1 GLU 147 HB3 0.04 0.06 -0.07 -0.04 1.99 1.97 1qmyA1 GLU 147 HG2 0.05 0.20 -0.08 -0.04 2.34 2.47 1qmyA1 GLU 147 HG3 0.08 0.02 -0.11 -0.04 2.34 2.29 1qmyA1 HIS 148 H 0.14 0.03 -0.13 -0.55 8.41 7.90 1qmyA1 HIS 148 HA 0.05 0.08 0.93 -0.75 4.63 4.94 1qmyA1 HIS 148 HB2 0.01 -0.00 -0.19 -0.04 3.26 3.04 1qmyA1 HIS 148 HB3 -0.01 0.31 0.20 -0.04 3.20 3.67 1qmyA1 HIS 148 HD2 -0.10 -0.01 -0.13 -0.04 6.97 6.70 1qmyA1 HIS 148 HE1 -0.02 -0.10 -0.01 -0.04 7.75 7.57 1qmyA1 ALA 149 H -0.09 0.06 0.09 -0.55 8.40 7.92 1qmyA1 ALA 149 HA -0.02 0.36 0.89 -0.75 4.34 4.82 1qmyA1 ALA 149 HB3 0.02 -0.03 -0.01 -0.04 1.41 1.35 1qmyA1 VAL 150 H 0.01 0.63 0.42 -0.55 8.24 8.75 1qmyA1 VAL 150 HA -0.13 0.12 0.88 -0.75 4.13 4.23 1qmyA1 VAL 150 HB -0.19 0.17 0.02 -0.04 2.12 2.08 1qmyA1 VAL 150 HG13 -0.25 -0.02 -0.22 -0.04 0.97 0.45 1qmyA1 VAL 150 HG23 -0.24 0.01 -0.28 -0.04 0.95 0.40 1qmyA1 PHE 151 H 0.10 0.54 0.39 -0.55 8.34 8.81 1qmyA1 PHE 151 HA 0.10 0.20 1.03 -0.75 4.62 5.19 1qmyA1 PHE 151 HB2 -0.03 -0.00 0.20 -0.04 3.15 3.28 1qmyA1 PHE 151 HB3 -0.06 0.03 0.22 -0.04 3.06 3.21 1qmyA1 PHE 151 HD2 -0.08 -0.04 -0.11 -0.04 7.28 7.00 1qmyA1 PHE 151 HE2 -0.23 -0.02 -0.12 -0.04 7.38 6.97 1qmyA1 PHE 151 HZ -0.68 -0.00 -0.06 -0.04 7.32 6.54 1qmyA1 ALA 152 H -0.54 0.61 0.42 -0.55 8.40 8.35 1qmyA1 ALA 152 HA -0.01 0.29 0.86 -0.75 4.34 4.73 1qmyA1 ALA 152 HB3 0.32 -0.01 -0.10 -0.04 1.41 1.58 1qmyA1 CYS 153 H -0.01 0.60 0.38 -0.55 8.50 8.92 1qmyA1 CYS 153 HA -0.46 0.12 0.75 -0.75 4.58 4.23 1qmyA1 CYS 153 HB2 -0.12 0.08 0.27 -0.04 2.97 3.16 1qmyA1 CYS 153 HB3 -0.50 -0.05 0.04 -0.04 2.97 2.42 1qmyA1 VAL 154 H -0.72 0.60 0.37 -0.55 8.24 7.93 1qmyA1 VAL 154 HA -0.89 -0.02 0.51 -0.75 4.13 2.98 1qmyA1 VAL 154 HB -0.15 -0.09 0.23 -0.04 2.12 2.07 1qmyA1 VAL 154 HG13 -0.09 -0.00 -0.12 -0.04 0.97 0.72 1qmyA1 VAL 154 HG23 -0.82 0.02 0.14 -0.04 0.95 0.25 1qmyA1 THR 155 H -0.11 0.27 0.03 -0.55 8.28 7.92 1qmyA1 THR 155 HA -0.02 0.33 0.67 -0.75 4.39 4.61 1qmyA1 THR 155 HB -0.12 -0.09 0.15 -0.04 4.32 4.22 1qmyA1 THR 155 HG23 -0.04 0.06 -0.28 -0.04 1.22 0.91 1qmyA1 SER 156 H -0.04 0.41 0.24 -0.55 8.46 8.52 1qmyA1 SER 156 HA 0.00 0.08 0.46 -0.75 4.49 4.29 1qmyA1 SER 156 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.02 1qmyA1 SER 156 HB3 -0.01 0.07 0.11 -0.04 3.93 4.05 1qmyA1 ASN 157 H -0.04 0.07 -0.43 -0.55 8.53 7.58 1qmyA1 ASN 157 HA 0.07 0.17 0.81 -0.75 4.76 5.06 1qmyA1 ASN 157 HB2 -0.05 0.03 -0.02 -0.04 2.88 2.81 1qmyA1 ASN 157 HB3 0.23 -0.01 0.16 -0.04 2.79 3.13 1qmyA1 ASN 157 HD21 -0.07 0.01 -0.03 -0.04 7.03 6.90 1qmyA1 ASN 157 HD22 -0.28 0.03 -0.03 -0.04 7.74 7.42 1qmyA1 GLY 158 H 0.07 0.39 -0.39 -0.55 8.43 7.95 1qmyA1 GLY 158 HA2 0.12 -0.02 0.32 -0.51 4.01 3.92 1qmyA1 GLY 158 HA3 0.19 0.19 0.75 -0.51 4.01 4.63 1qmyA1 TRP 159 H 0.36 0.06 0.12 -0.55 7.97 7.96 1qmyA1 TRP 159 HA 0.09 0.11 0.49 -0.75 4.62 4.55 1qmyA1 TRP 159 HB2 -0.07 -0.13 0.05 -0.04 3.23 3.04 1qmyA1 TRP 159 HB3 -0.10 0.32 0.02 -0.04 3.23 3.43 1qmyA1 TRP 159 HD1 -0.03 -0.05 0.05 -0.04 7.22 7.15 1qmyA1 TRP 159 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.15 1qmyA1 TRP 159 HE3 -0.13 0.10 -0.18 -0.04 7.59 7.35 1qmyA1 TRP 159 HZ2 0.06 0.35 0.03 -0.04 7.44 7.84 1qmyA1 TRP 159 HZ3 0.03 0.08 -0.50 -0.04 7.13 6.70 1qmyA1 TRP 159 HH2 0.49 -0.08 -0.48 -0.04 7.19 7.07 1qmyA1 TYR 160 H 0.26 0.60 0.41 -0.55 8.29 9.01 1qmyA1 TYR 160 HA 0.18 0.12 0.97 -0.75 4.56 5.08 1qmyA1 TYR 160 HB2 0.06 0.04 -0.01 -0.04 3.06 3.11 1qmyA1 TYR 160 HB3 0.08 -0.03 -0.19 -0.04 2.98 2.80 1qmyA1 TYR 160 HD2 0.16 0.12 -0.34 -0.04 7.15 7.06 1qmyA1 TYR 160 HE2 0.15 0.05 -0.18 -0.04 6.85 6.83 1qmyA1 ALA 161 H -0.20 0.70 0.29 -0.55 8.40 8.65 1qmyA1 ALA 161 HA 0.04 0.21 1.15 -0.75 4.34 5.00 1qmyA1 ALA 161 HB3 -0.49 -0.02 -0.04 -0.04 1.41 0.83 1qmyA1 ILE 162 H -0.05 0.72 0.23 -0.55 8.25 8.60 1qmyA1 ILE 162 HA -0.60 0.21 0.75 -0.75 4.18 3.79 1qmyA1 ILE 162 HB 0.04 -0.13 0.15 -0.04 1.89 1.91 1qmyA1 ILE 162 HG12 -0.25 0.07 -0.19 -0.04 1.49 1.08 1qmyA1 ILE 162 HG13 0.10 -0.04 -0.24 -0.04 1.21 0.99 1qmyA1 ILE 162 HG23 -0.57 0.01 -0.15 -0.04 0.93 0.18 1qmyA1 ILE 162 HD13 -0.24 0.00 -0.12 -0.04 0.88 0.48 1qmyA1 ASP 163 H -0.31 0.97 0.02 -0.55 8.40 8.53 1qmyA1 ASP 163 HA -0.11 0.04 0.85 -0.75 4.63 4.64 1qmyA1 ASP 163 HB2 -0.28 -0.00 -0.19 -0.04 2.71 2.19 1qmyA1 ASP 163 HB3 -0.02 0.06 0.05 -0.04 2.70 2.76 1qmyA1 ASP 164 H -0.08 0.17 0.07 -0.55 8.40 8.00 1qmyA1 ASP 164 HA -0.05 0.02 0.34 -0.75 4.63 4.20 1qmyA1 ASP 164 HB2 0.05 0.15 0.09 -0.04 2.71 2.96 1qmyA1 ASP 164 HB3 0.01 0.02 0.25 -0.04 2.70 2.93 1qmyA1 GLU 165 H 0.02 0.04 0.29 -0.55 8.60 8.41 1qmyA1 GLU 165 HA 0.05 -0.01 0.60 -0.75 4.29 4.18 1qmyA1 GLU 165 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1qmyA1 GLU 165 HB3 0.07 0.02 0.04 -0.04 1.99 2.08 1qmyA1 GLU 165 HG2 0.03 0.00 -0.47 -0.04 2.34 1.86 1qmyA1 GLU 165 HG3 0.01 0.05 -0.14 -0.04 2.34 2.22 1qmyA1 ASP 166 H 0.03 0.50 -0.10 -0.55 8.40 8.28 1qmyA1 ASP 166 HA 0.22 0.19 0.89 -0.75 4.63 5.18 1qmyA1 ASP 166 HB2 0.22 0.01 0.06 -0.04 2.71 2.95 1qmyA1 ASP 166 HB3 0.28 0.07 -0.04 -0.04 2.70 2.96 1qmyA1 PHE 167 H 0.44 0.22 0.21 -0.55 8.34 8.66 1qmyA1 PHE 167 HA -0.01 0.35 1.01 -0.75 4.62 5.22 1qmyA1 PHE 167 HB2 0.20 -0.05 0.11 -0.04 3.15 3.37 1qmyA1 PHE 167 HB3 0.36 0.01 -0.04 -0.04 3.06 3.34 1qmyA1 PHE 167 HD2 0.13 -0.04 -0.12 -0.04 7.28 7.21 1qmyA1 PHE 167 HE2 0.11 -0.05 -0.19 -0.04 7.38 7.22 1qmyA1 PHE 167 HZ 0.18 -0.02 -0.64 -0.04 7.32 6.81 1qmyA1 TYR 168 H -0.33 0.50 0.25 -0.55 8.29 8.16 1qmyA1 TYR 168 HA -0.23 0.10 0.52 -0.75 4.56 4.20 1qmyA1 TYR 168 HB2 -0.08 0.07 0.06 -0.04 3.06 3.07 1qmyA1 TYR 168 HB3 -0.01 0.08 -0.09 -0.04 2.98 2.92 1qmyA1 TYR 168 HD2 -0.01 0.19 -0.43 -0.04 7.15 6.85 1qmyA1 TYR 168 HE2 -0.29 -0.03 -0.13 -0.04 6.85 6.35 1qmyA1 PRO 169 HA -0.32 0.25 0.52 -0.51 4.44 4.38 1qmyA1 PRO 169 HB2 0.06 -0.06 0.06 -0.04 2.28 2.31 1qmyA1 PRO 169 HB3 0.08 0.13 0.11 -0.04 2.02 2.30 1qmyA1 PRO 169 HG2 0.07 0.00 0.10 -0.04 2.03 2.16 1qmyA1 PRO 169 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1qmyA1 PRO 169 HD2 0.05 0.08 0.20 -0.04 3.68 3.96 1qmyA1 PRO 169 HD3 -0.06 0.12 0.24 -0.04 3.65 3.91 1qmyA1 TRP 170 H 0.20 0.77 0.08 -0.55 7.97 8.48 1qmyA1 TRP 170 HA 0.04 0.01 0.42 -0.75 4.62 4.34 1qmyA1 TRP 170 HB2 0.23 0.15 -0.29 -0.04 3.23 3.27 1qmyA1 TRP 170 HB3 -0.06 -0.06 -0.16 -0.04 3.23 2.91 1qmyA1 TRP 170 HD1 0.07 0.04 -0.03 -0.04 7.22 7.26 1qmyA1 TRP 170 HE1 0.01 -0.04 -0.10 -0.04 10.20 10.03 1qmyA1 TRP 170 HE3 -0.14 0.03 -0.29 -0.04 7.59 7.15 1qmyA1 TRP 170 HZ2 -0.02 -0.04 -0.06 -0.04 7.44 7.28 1qmyA1 TRP 170 HZ3 -0.33 -0.00 -0.27 -0.04 7.13 6.48 1qmyA1 TRP 170 HH2 -0.04 0.03 -0.26 -0.04 7.19 6.88 1qmyA1 THR 171 H -0.39 0.18 0.02 -0.55 8.28 7.54 1qmyA1 THR 171 HA -0.49 0.17 0.76 -0.75 4.39 4.07 1qmyA1 THR 171 HB -0.35 -0.03 0.13 -0.04 4.32 4.03 1qmyA1 THR 171 HG23 -0.57 0.04 -0.05 -0.04 1.22 0.59 1qmyA1 PRO 172 HA -1.60 0.07 0.42 -0.51 4.44 2.81 1qmyA1 PRO 172 HB2 -1.02 0.05 -0.26 -0.04 2.28 1.01 1qmyA1 PRO 172 HB3 -1.78 0.04 -0.14 -0.04 2.02 0.10 1qmyA1 PRO 172 HG2 -1.39 -0.01 -0.17 -0.04 2.03 0.42 1qmyA1 PRO 172 HG3 -2.21 0.06 -0.18 -0.04 2.03 -0.34 1qmyA1 PRO 172 HD2 -1.63 0.05 0.11 -0.04 3.68 2.17 1qmyA1 PRO 172 HD3 -0.89 0.28 -0.03 -0.04 3.65 2.97 1qmyA1 ASP 173 H -0.40 0.17 0.13 -0.55 8.40 7.75 1qmyA1 ASP 173 HA -0.24 0.17 0.60 -0.75 4.63 4.41 1qmyA1 ASP 173 HB2 -0.14 0.09 0.11 -0.04 2.71 2.73 1qmyA1 ASP 173 HB3 -0.07 -0.02 0.17 -0.04 2.70 2.74 1qmyA1 PRO 174 HA 0.19 0.09 0.25 -0.51 4.44 4.46 1qmyA1 PRO 174 HB2 -0.01 0.22 -0.13 -0.04 2.28 2.32 1qmyA1 PRO 174 HB3 0.12 0.01 -0.31 -0.04 2.02 1.80 1qmyA1 PRO 174 HG2 -0.14 -0.14 0.14 -0.04 2.03 1.86 1qmyA1 PRO 174 HG3 -0.17 0.11 0.00 -0.04 2.03 1.93 1qmyA1 PRO 174 HD2 -0.11 0.10 0.20 -0.04 3.68 3.83 1qmyA1 PRO 174 HD3 -0.22 0.30 0.30 -0.04 3.65 3.99 1qmyA1 SER 175 H -0.02 0.08 -0.40 -0.55 8.46 7.58 1qmyA1 SER 175 HA 0.00 0.10 0.41 -0.75 4.49 4.25 1qmyA1 SER 175 HB2 -0.01 0.01 0.08 -0.04 3.95 3.98 1qmyA1 SER 175 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 1qmyA1 ASP 176 H 0.07 0.47 -0.52 -0.55 8.40 7.87 1qmyA1 ASP 176 HA 0.08 0.22 0.89 -0.75 4.63 5.05 1qmyA1 ASP 176 HB2 0.18 0.12 0.14 -0.04 2.71 3.11 1qmyA1 ASP 176 HB3 0.22 -0.01 0.30 -0.04 2.70 3.17 1qmyA1 VAL 177 H 0.08 0.45 -0.23 -0.55 8.24 7.99 1qmyA1 VAL 177 HA -0.39 0.09 0.54 -0.75 4.13 3.61 1qmyA1 VAL 177 HB -0.04 -0.05 -0.01 -0.04 2.12 1.98 1qmyA1 VAL 177 HG13 -0.12 0.07 -0.09 -0.04 0.97 0.79 1qmyA1 VAL 177 HG23 -0.98 -0.03 -0.16 -0.04 0.95 -0.26 1qmyA1 LEU 178 H -0.32 0.63 0.48 -0.55 8.37 8.61 1qmyA1 LEU 178 HA -0.05 0.17 0.93 -0.75 4.35 4.65 1qmyA1 LEU 178 HB2 -0.08 0.01 0.06 -0.04 1.64 1.59 1qmyA1 LEU 178 HB3 -0.04 -0.13 0.09 -0.04 1.64 1.52 1qmyA1 LEU 178 HG -0.02 0.11 -0.15 -0.04 1.64 1.54 1qmyA1 LEU 178 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 1qmyA1 LEU 178 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1qmyA1 VAL 179 H -0.26 0.29 0.40 -0.55 8.24 8.12 1qmyA1 VAL 179 HA -0.10 0.38 0.99 -0.75 4.13 4.65 1qmyA1 VAL 179 HB -0.09 -0.15 0.11 -0.04 2.12 1.95 1qmyA1 VAL 179 HG13 -0.05 0.04 -0.10 -0.04 0.97 0.82 1qmyA1 VAL 179 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.62 1qmyA1 PHE 180 H -0.46 0.67 0.37 -0.55 8.34 8.37 1qmyA1 PHE 180 HA -0.35 0.18 1.11 -0.75 4.62 4.81 1qmyA1 PHE 180 HB2 -0.51 0.03 0.06 -0.04 3.15 2.69 1qmyA1 PHE 180 HB3 -0.84 -0.05 -0.20 -0.04 3.06 1.93 1qmyA1 PHE 180 HD2 -0.04 -0.01 -0.37 -0.04 7.28 6.81 1qmyA1 PHE 180 HE2 0.04 -0.00 -0.23 -0.04 7.38 7.15 1qmyA1 PHE 180 HZ 0.05 -0.04 -0.14 -0.04 7.32 7.15 1qmyA1 VAL 181 H 0.04 0.55 0.31 -0.55 8.24 8.59 1qmyA1 VAL 181 HA -0.08 0.36 1.12 -0.75 4.13 4.78 1qmyA1 VAL 181 HB -0.36 -0.20 0.22 -0.04 2.12 1.75 1qmyA1 VAL 181 HG13 0.07 0.10 0.01 -0.04 0.97 1.10 1qmyA1 VAL 181 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.74 1qmyA1 PRO 182 HA 0.25 0.18 0.71 -0.51 4.44 5.07 1qmyA1 PRO 182 HB2 0.23 0.12 0.11 -0.04 2.28 2.70 1qmyA1 PRO 182 HB3 0.43 -0.05 0.12 -0.04 2.02 2.48 1qmyA1 PRO 182 HG2 0.10 0.06 -0.01 -0.04 2.03 2.14 1qmyA1 PRO 182 HG3 0.10 0.01 0.00 -0.04 2.03 2.10 1qmyA1 PRO 182 HD2 -0.04 0.43 0.21 -0.04 3.68 4.24 1qmyA1 PRO 182 HD3 -0.13 -0.01 -0.05 -0.04 3.65 3.42 1qmyA1 TYR 183 H 0.37 0.17 0.17 -0.55 8.29 8.46 1qmyA1 TYR 183 HA 0.28 0.06 0.54 -0.75 4.56 4.69 1qmyA1 TYR 183 HB2 0.08 0.03 0.04 -0.04 3.06 3.18 1qmyA1 TYR 183 HB3 0.06 -0.08 0.05 -0.04 2.98 2.97 1qmyA1 TYR 183 HD2 -0.08 0.03 -0.07 -0.04 7.15 6.99 1qmyA1 TYR 183 HE2 -0.28 0.03 -0.20 -0.04 6.85 6.36 1qmyA1 ASP 184 H 0.25 0.09 0.05 -0.55 8.40 8.24 1qmyA1 ASP 184 HA 0.14 0.18 0.25 -0.75 4.63 4.44 1qmyA1 ASP 184 HB2 0.15 -0.03 0.08 -0.04 2.71 2.87 1qmyA1 ASP 184 HB3 0.11 0.02 0.05 -0.04 2.70 2.84