============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 2 0.900 22.691 5.821 22.793 -99.200 -91.000 TYR 7 0.840 28.761 23.358 20.336 -99.200 -91.000 PHE 12 1.000 31.119 23.210 25.367 -99.200 -91.000 PHE 27 1.000 33.278 15.461 11.520 -99.200 -91.000 HIS 28 0.900 35.823 18.597 4.143 -99.200 -91.000 HIS 30 0.900 26.037 13.834 7.688 -99.200 -91.000 TYR 32 0.840 31.693 21.368 11.515 -99.200 -91.000 TRP 46 1.040 29.280 9.522 20.427 -99.200 -91.000 TRP6 46 1.020 28.112 9.551 18.375 -99.200 -91.000 TYR 49 0.840 38.456 6.891 14.400 -99.200 -91.000 TYR 51 0.840 45.012 12.783 8.681 -99.200 -91.000 TYR 54 0.840 34.752 5.632 10.664 -99.200 -91.000 TYR 59 0.840 42.400 13.229 18.421 -99.200 -91.000 TYR 66 0.840 35.523 15.428 26.185 -99.200 -91.000 PHE 72 1.000 38.679 17.128 21.119 -99.200 -91.000 HIS 76 0.900 48.252 21.602 15.546 -99.200 -91.000 PHE 97 1.000 49.338 -13.577 24.462 -99.200 -91.000 PHE 102 1.000 47.376 -12.917 19.240 -99.200 -91.000 HIS 105 0.900 57.879 -15.021 30.099 -99.200 -91.000 HIS 107 0.900 53.223 -9.777 31.463 -99.200 -91.000 TRP 134 1.040 39.982 -3.894 28.059 -99.200 -91.000 TRP6 134 1.020 41.214 -3.713 30.062 -99.200 -91.000 TYR 137 0.840 44.726 6.663 27.650 -99.200 -91.000 PHE 147 1.000 48.407 3.699 20.640 -99.200 -91.000 PHE 149 1.000 44.692 -2.003 21.989 -99.200 -91.000 TYR 154 0.840 43.270 -5.099 18.330 -99.200 -91.000 TRP 157 1.040 55.328 -2.759 15.033 -99.200 -91.000 TRP6 157 1.020 55.581 -0.517 14.259 -99.200 -91.000 TRP 160 1.040 49.200 -1.132 19.375 -99.200 -91.000 TRP6 160 1.020 49.833 -3.386 19.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bd7B1 GLU 87 HA -0.22 -0.10 0.19 -0.75 4.29 3.41 1bd7B1 GLU 87 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.00 1bd7B1 GLU 87 HB3 -0.03 -0.02 -0.16 -0.04 1.99 1.74 1bd7B1 GLU 87 HG2 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1bd7B1 GLU 87 HG3 -0.05 0.00 0.01 -0.04 2.34 2.26 1bd7B1 HIS 88 H -0.16 0.09 0.08 -0.55 8.41 7.87 1bd7B1 HIS 88 HA 0.15 0.06 0.58 -0.75 4.63 4.67 1bd7B1 HIS 88 HB2 0.04 -0.03 0.14 -0.04 3.26 3.37 1bd7B1 HIS 88 HB3 0.13 0.15 -0.14 -0.04 3.20 3.29 1bd7B1 HIS 88 HD2 -0.04 -0.01 0.06 -0.04 6.97 6.93 1bd7B1 HIS 88 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.66 1bd7B1 LYS 89 H 0.22 0.16 0.26 -0.55 8.42 8.51 1bd7B1 LYS 89 HA 0.18 0.39 1.04 -0.75 4.32 5.18 1bd7B1 LYS 89 HB2 0.05 -0.00 -0.15 -0.04 1.87 1.73 1bd7B1 LYS 89 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 1bd7B1 LYS 89 HG2 -0.06 -0.00 -0.27 -0.04 1.46 1.09 1bd7B1 LYS 89 HG3 -0.02 -0.01 -0.17 -0.04 1.46 1.22 1bd7B1 LYS 89 HD2 -0.00 0.00 -0.11 -0.04 1.69 1.54 1bd7B1 LYS 89 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 1bd7B1 LYS 89 HE2 -0.06 0.00 -0.14 -0.04 2.99 2.75 1bd7B1 LYS 89 HE3 -0.04 -0.02 -0.12 -0.04 2.99 2.78 1bd7B1 ILE 90 H -0.24 0.52 0.35 -0.55 8.25 8.33 1bd7B1 ILE 90 HA -0.29 0.15 0.93 -0.75 4.18 4.21 1bd7B1 ILE 90 HB -1.59 0.07 -0.16 -0.04 1.89 0.16 1bd7B1 ILE 90 HG12 -0.47 -0.01 -0.26 -0.04 1.49 0.71 1bd7B1 ILE 90 HG13 -0.43 0.03 -0.08 -0.04 1.21 0.69 1bd7B1 ILE 90 HG23 -1.14 0.02 -0.09 -0.04 0.93 -0.32 1bd7B1 ILE 90 HD13 -0.67 -0.00 -0.19 -0.04 0.88 -0.03 1bd7B1 ILE 91 H -0.21 0.64 0.31 -0.55 8.25 8.43 1bd7B1 ILE 91 HA -0.31 0.30 1.08 -0.75 4.18 4.49 1bd7B1 ILE 91 HB -0.18 -0.03 0.08 -0.04 1.89 1.71 1bd7B1 ILE 91 HG12 -0.16 0.01 -0.17 -0.04 1.49 1.13 1bd7B1 ILE 91 HG13 -0.13 -0.05 -0.31 -0.04 1.21 0.68 1bd7B1 ILE 91 HG23 -0.50 0.01 -0.16 -0.04 0.93 0.25 1bd7B1 ILE 91 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.69 1bd7B1 LEU 92 H -0.40 0.46 0.26 -0.55 8.37 8.14 1bd7B1 LEU 92 HA -0.12 0.19 1.04 -0.75 4.35 4.71 1bd7B1 LEU 92 HB2 -0.51 -0.03 0.08 -0.04 1.64 1.14 1bd7B1 LEU 92 HB3 -0.23 0.08 -0.02 -0.04 1.64 1.42 1bd7B1 LEU 92 HG -0.25 0.01 -0.25 -0.04 1.64 1.11 1bd7B1 LEU 92 HD13 -0.40 -0.01 -0.19 -0.04 0.93 0.30 1bd7B1 LEU 92 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 1bd7B1 TYR 93 H 0.21 0.65 0.31 -0.55 8.29 8.91 1bd7B1 TYR 93 HA 0.11 0.25 0.97 -0.75 4.56 5.13 1bd7B1 TYR 93 HB2 0.17 -0.02 0.01 -0.04 3.06 3.17 1bd7B1 TYR 93 HB3 0.12 0.15 -0.14 -0.04 2.98 3.07 1bd7B1 TYR 93 HD2 0.18 0.11 -0.35 -0.04 7.15 7.05 1bd7B1 TYR 93 HE2 -0.03 -0.02 -0.15 -0.04 6.85 6.61 1bd7B1 GLU 94 H 0.28 0.41 0.13 -0.55 8.60 8.88 1bd7B1 GLU 94 HA 0.25 0.26 0.41 -0.75 4.29 4.46 1bd7B1 GLU 94 HB2 0.15 0.05 0.14 -0.04 2.09 2.39 1bd7B1 GLU 94 HB3 0.13 -0.12 0.28 -0.04 1.99 2.24 1bd7B1 GLU 94 HG2 0.08 0.01 -0.25 -0.04 2.34 2.13 1bd7B1 GLU 94 HG3 0.07 0.00 0.03 -0.04 2.34 2.40 1bd7B1 ASN 95 H 0.13 0.52 0.19 -0.55 8.53 8.82 1bd7B1 ASN 95 HA 0.05 0.15 0.81 -0.75 4.76 5.02 1bd7B1 ASN 95 HB2 0.03 0.03 -0.11 -0.04 2.88 2.79 1bd7B1 ASN 95 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 1bd7B1 ASN 95 HD21 0.04 -0.03 -0.03 -0.04 7.03 6.96 1bd7B1 ASN 95 HD22 0.05 0.00 -0.17 -0.04 7.74 7.59 1bd7B1 PRO 96 HA -0.09 0.20 0.37 -0.51 4.44 4.42 1bd7B1 PRO 96 HB2 -0.08 -0.01 0.02 -0.04 2.28 2.17 1bd7B1 PRO 96 HB3 -0.09 0.04 0.16 -0.04 2.02 2.09 1bd7B1 PRO 96 HG2 -0.03 0.02 0.10 -0.04 2.03 2.07 1bd7B1 PRO 96 HG3 -0.03 0.04 0.11 -0.04 2.03 2.12 1bd7B1 PRO 96 HD2 -0.01 0.08 0.18 -0.04 3.68 3.88 1bd7B1 PRO 96 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 1bd7B1 ASN 97 H -0.34 0.62 0.29 -0.55 8.53 8.55 1bd7B1 ASN 97 HA -0.78 -0.02 0.36 -0.75 4.76 3.57 1bd7B1 ASN 97 HB2 -0.16 0.09 -0.23 -0.04 2.88 2.54 1bd7B1 ASN 97 HB3 -0.19 0.00 0.15 -0.04 2.79 2.72 1bd7B1 ASN 97 HD21 -0.12 -0.02 -0.06 -0.04 7.03 6.80 1bd7B1 ASN 97 HD22 -0.13 -0.04 -0.21 -0.04 7.74 7.32 1bd7B1 PHE 98 H -0.56 0.12 -0.23 -0.55 8.34 7.12 1bd7B1 PHE 98 HA -0.83 0.04 0.14 -0.75 4.62 3.21 1bd7B1 PHE 98 HB2 -0.36 0.12 -0.03 -0.04 3.15 2.85 1bd7B1 PHE 98 HB3 -1.09 -0.02 0.04 -0.04 3.06 1.95 1bd7B1 PHE 98 HD2 -0.15 0.06 -0.23 -0.04 7.28 6.92 1bd7B1 PHE 98 HE2 0.05 0.08 -0.23 -0.04 7.38 7.24 1bd7B1 PHE 98 HZ 0.04 -0.12 -0.31 -0.04 7.32 6.89 1bd7B1 THR 99 H -0.09 0.33 -0.31 -0.55 8.28 7.66 1bd7B1 THR 99 HA 0.01 0.19 0.85 -0.75 4.39 4.70 1bd7B1 THR 99 HB 0.01 -0.12 0.03 -0.04 4.32 4.21 1bd7B1 THR 99 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.02 1bd7B1 GLY 100 H 0.08 0.11 0.13 -0.55 8.43 8.20 1bd7B1 GLY 100 HA2 0.07 0.00 0.36 -0.51 4.01 3.93 1bd7B1 GLY 100 HA3 0.10 0.06 0.79 -0.51 4.01 4.45 1bd7B1 LYS 101 H 0.06 0.06 0.19 -0.55 8.42 8.17 1bd7B1 LYS 101 HA 0.07 0.05 0.47 -0.75 4.32 4.15 1bd7B1 LYS 101 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 1bd7B1 LYS 101 HB3 -0.03 -0.03 0.13 -0.04 1.79 1.81 1bd7B1 LYS 101 HG2 0.04 0.10 -0.19 -0.04 1.46 1.37 1bd7B1 LYS 101 HG3 -0.01 0.01 0.09 -0.04 1.46 1.51 1bd7B1 LYS 101 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.55 1bd7B1 LYS 101 HD3 -0.29 -0.05 -0.01 -0.04 1.68 1.28 1bd7B1 LYS 101 HE2 -0.40 -0.01 -0.09 -0.04 2.99 2.45 1bd7B1 LYS 101 HE3 -0.07 0.06 -0.02 -0.04 2.99 2.92 1bd7B1 LYS 102 H 0.07 0.15 0.22 -0.55 8.42 8.31 1bd7B1 LYS 102 HA 0.06 0.30 0.95 -0.75 4.32 4.88 1bd7B1 LYS 102 HB2 -0.47 0.01 0.00 -0.04 1.87 1.38 1bd7B1 LYS 102 HB3 -0.14 0.07 -0.22 -0.04 1.79 1.46 1bd7B1 LYS 102 HG2 0.03 -0.05 0.01 -0.04 1.46 1.40 1bd7B1 LYS 102 HG3 -0.07 -0.04 -0.19 -0.04 1.46 1.12 1bd7B1 LYS 102 HD2 -0.18 -0.02 -0.14 -0.04 1.69 1.31 1bd7B1 LYS 102 HD3 0.10 0.07 -0.11 -0.04 1.68 1.70 1bd7B1 LYS 102 HE2 0.05 0.00 -0.06 -0.04 2.99 2.94 1bd7B1 LYS 102 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.97 1bd7B1 MET 103 H -0.30 0.49 0.25 -0.55 8.47 8.37 1bd7B1 MET 103 HA -0.09 0.13 0.87 -0.75 4.52 4.68 1bd7B1 MET 103 HB2 -0.20 0.01 -0.14 -0.04 2.15 1.78 1bd7B1 MET 103 HB3 -0.58 -0.03 0.09 -0.04 2.03 1.46 1bd7B1 MET 103 HG2 -0.16 0.05 -0.31 -0.04 2.63 2.16 1bd7B1 MET 103 HG3 -0.07 0.07 -0.02 -0.04 2.56 2.49 1bd7B1 MET 103 HE3 -0.20 0.02 -0.03 -0.04 2.10 1.84 1bd7B1 GLU 104 H -0.10 0.18 0.13 -0.55 8.60 8.27 1bd7B1 GLU 104 HA -0.18 0.20 0.87 -0.75 4.29 4.43 1bd7B1 GLU 104 HB2 -0.05 -0.01 0.16 -0.04 2.09 2.14 1bd7B1 GLU 104 HB3 -0.06 0.02 -0.06 -0.04 1.99 1.84 1bd7B1 GLU 104 HG2 -0.12 0.03 -0.08 -0.04 2.34 2.14 1bd7B1 GLU 104 HG3 -0.09 -0.04 -0.07 -0.04 2.34 2.10 1bd7B1 ILE 105 H -0.20 0.70 0.33 -0.55 8.25 8.53 1bd7B1 ILE 105 HA 0.00 0.18 1.06 -0.75 4.18 4.67 1bd7B1 ILE 105 HB -0.33 -0.01 0.08 -0.04 1.89 1.59 1bd7B1 ILE 105 HG12 -0.10 0.03 -0.25 -0.04 1.49 1.12 1bd7B1 ILE 105 HG13 -0.23 -0.02 -0.43 -0.04 1.21 0.49 1bd7B1 ILE 105 HG23 0.16 -0.00 -0.32 -0.04 0.93 0.74 1bd7B1 ILE 105 HD13 -0.22 -0.01 -0.16 -0.04 0.88 0.45 1bd7B1 VAL 106 H 0.08 0.20 0.07 -0.55 8.24 8.05 1bd7B1 VAL 106 HA 0.18 0.28 0.97 -0.75 4.13 4.81 1bd7B1 VAL 106 HB 0.06 -0.02 0.10 -0.04 2.12 2.21 1bd7B1 VAL 106 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 1bd7B1 VAL 106 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.72 1bd7B1 ASP 106 H 0.35 0.94 0.25 -0.55 8.40 9.39 1bd7B1 ASP 106 HA 0.16 0.03 0.46 -0.75 4.63 4.52 1bd7B1 ASP 106 HB2 0.09 0.13 0.03 -0.04 2.71 2.91 1bd7B1 ASP 106 HB3 0.07 -0.02 0.03 -0.04 2.70 2.75 1bd7B1 ASP 107 H 0.14 0.45 0.14 -0.55 8.40 8.58 1bd7B1 ASP 107 HA 0.08 -0.01 0.31 -0.75 4.63 4.26 1bd7B1 ASP 107 HB2 0.12 0.08 0.10 -0.04 2.71 2.97 1bd7B1 ASP 107 HB3 0.12 0.02 -0.19 -0.04 2.70 2.60 1bd7B1 ASP 108 H 0.10 0.16 0.19 -0.55 8.40 8.30 1bd7B1 ASP 108 HA 0.25 0.20 0.87 -0.75 4.63 5.19 1bd7B1 ASP 108 HB2 0.12 -0.04 0.14 -0.04 2.71 2.89 1bd7B1 ASP 108 HB3 0.22 0.04 0.07 -0.04 2.70 2.99 1bd7B1 VAL 109 H 0.27 0.61 0.23 -0.55 8.24 8.80 1bd7B1 VAL 109 HA 0.01 0.22 0.97 -0.75 4.13 4.57 1bd7B1 VAL 109 HB 0.26 -0.04 0.10 -0.04 2.12 2.40 1bd7B1 VAL 109 HG13 0.04 -0.02 -0.28 -0.04 0.97 0.68 1bd7B1 VAL 109 HG23 -0.15 0.03 -0.26 -0.04 0.95 0.52 1bd7B1 PRO 110 HA -0.51 0.08 0.53 -0.51 4.44 4.02 1bd7B1 PRO 110 HB2 -0.15 0.02 -0.01 -0.04 2.28 2.10 1bd7B1 PRO 110 HB3 -0.40 0.02 0.09 -0.04 2.02 1.70 1bd7B1 PRO 110 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 1bd7B1 PRO 110 HG3 0.00 0.06 -0.04 -0.04 2.03 2.01 1bd7B1 PRO 110 HD2 -0.00 0.07 0.21 -0.04 3.68 3.91 1bd7B1 PRO 110 HD3 0.04 0.39 0.21 -0.04 3.65 4.25 1bd7B1 SER 111 H 0.03 0.22 -0.13 -0.55 8.46 8.04 1bd7B1 SER 111 HA -0.02 0.27 0.84 -0.75 4.49 4.82 1bd7B1 SER 111 HB2 -0.02 0.10 0.03 -0.04 3.95 4.01 1bd7B1 SER 111 HB3 0.04 0.03 0.07 -0.04 3.93 4.02 1bd7B1 PHE 112 H 0.19 0.57 0.18 -0.55 8.34 8.73 1bd7B1 PHE 112 HA 0.11 0.06 0.38 -0.75 4.62 4.41 1bd7B1 PHE 112 HB2 0.21 0.00 0.19 -0.04 3.15 3.51 1bd7B1 PHE 112 HB3 0.29 0.20 0.05 -0.04 3.06 3.55 1bd7B1 PHE 112 HD2 0.06 0.01 -0.16 -0.04 7.28 7.15 1bd7B1 PHE 112 HE2 -0.06 -0.00 -0.20 -0.04 7.38 7.08 1bd7B1 PHE 112 HZ -0.10 -0.01 -0.29 -0.04 7.32 6.88 1bd7B1 HIS 113 H 0.40 0.10 -0.07 -0.55 8.41 8.30 1bd7B1 HIS 113 HA 0.15 0.13 0.13 -0.75 4.63 4.29 1bd7B1 HIS 113 HB2 0.09 -0.06 0.06 -0.04 3.26 3.32 1bd7B1 HIS 113 HB3 0.07 0.02 -0.04 -0.04 3.20 3.21 1bd7B1 HIS 113 HD2 0.22 0.11 0.03 -0.04 6.97 7.29 1bd7B1 HIS 113 HE1 0.06 -0.00 0.01 -0.04 7.75 7.77 1bd7B1 ALA 114 H 0.21 0.09 -0.41 -0.55 8.40 7.75 1bd7B1 ALA 114 HA 0.12 0.08 0.41 -0.75 4.34 4.20 1bd7B1 ALA 114 HB3 0.12 0.03 0.07 -0.04 1.41 1.59 1bd7B1 HIS 116 H 0.27 0.30 -0.72 -0.55 8.41 7.71 1bd7B1 HIS 116 HA 0.05 0.15 0.82 -0.75 4.63 4.90 1bd7B1 HIS 116 HB2 0.11 0.07 0.07 -0.04 3.26 3.47 1bd7B1 HIS 116 HB3 0.02 -0.03 0.10 -0.04 3.20 3.25 1bd7B1 HIS 116 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 1bd7B1 HIS 116 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 1bd7B1 GLY 117 H 0.12 0.35 -0.32 -0.55 8.43 8.03 1bd7B1 GLY 117 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 1bd7B1 GLY 117 HA3 0.02 0.09 0.49 -0.51 4.01 4.11 1bd7B1 TYR 118 H 0.21 0.42 -0.34 -0.55 8.29 8.03 1bd7B1 TYR 118 HA -0.02 0.06 0.64 -0.75 4.56 4.48 1bd7B1 TYR 118 HB2 -0.11 0.04 -0.04 -0.04 3.06 2.91 1bd7B1 TYR 118 HB3 -0.05 -0.04 0.06 -0.04 2.98 2.91 1bd7B1 TYR 118 HD2 0.03 0.05 -0.23 -0.04 7.15 6.96 1bd7B1 TYR 118 HE2 0.02 0.17 -0.40 -0.04 6.85 6.59 1bd7B1 GLN 118 H -0.23 0.22 0.14 -0.55 8.47 8.06 1bd7B1 GLN 118 HA -0.30 0.17 0.76 -0.75 4.36 4.24 1bd7B1 GLN 118 HB2 -0.20 0.02 0.08 -0.04 2.15 2.02 1bd7B1 GLN 118 HB3 -0.21 -0.02 0.15 -0.04 2.02 1.90 1bd7B1 GLN 118 HG2 -0.30 -0.02 0.01 -0.04 2.40 2.04 1bd7B1 GLN 118 HG3 -1.15 -0.02 -0.03 -0.04 2.39 1.16 1bd7B1 GLN 118 HE21 -0.05 0.07 -0.02 -0.04 6.97 6.94 1bd7B1 GLN 118 HE22 -0.15 -0.07 -0.04 -0.04 7.69 7.39 1bd7B1 GLU 119 H -0.44 0.04 -0.23 -0.55 8.60 7.42 1bd7B1 GLU 119 HA -0.01 0.18 0.90 -0.75 4.29 4.61 1bd7B1 GLU 119 HB2 -0.12 0.25 -0.02 -0.04 2.09 2.16 1bd7B1 GLU 119 HB3 -0.08 -0.07 0.12 -0.04 1.99 1.93 1bd7B1 GLU 119 HG2 -0.86 -0.07 0.02 -0.04 2.34 1.39 1bd7B1 GLU 119 HG3 -0.38 -0.01 -0.00 -0.04 2.34 1.90 1bd7B1 LYS 120 H 0.10 -0.01 0.14 -0.55 8.42 8.11 1bd7B1 LYS 120 HA 0.21 0.13 0.50 -0.75 4.32 4.40 1bd7B1 LYS 120 HB2 0.13 0.10 0.17 -0.04 1.87 2.24 1bd7B1 LYS 120 HB3 0.11 -0.08 0.11 -0.04 1.79 1.90 1bd7B1 LYS 120 HG2 0.08 -0.11 0.09 -0.04 1.46 1.48 1bd7B1 LYS 120 HG3 0.13 0.05 -0.09 -0.04 1.46 1.51 1bd7B1 LYS 120 HD2 0.09 0.04 -0.05 -0.04 1.69 1.73 1bd7B1 LYS 120 HD3 0.07 -0.06 0.02 -0.04 1.68 1.67 1bd7B1 LYS 120 HE2 0.07 0.21 -0.07 -0.04 2.99 3.16 1bd7B1 LYS 120 HE3 0.05 -0.07 0.02 -0.04 2.99 2.95 1bd7B1 VAL 121 H 0.19 0.68 0.22 -0.55 8.24 8.78 1bd7B1 VAL 121 HA 0.22 0.27 0.80 -0.75 4.13 4.66 1bd7B1 VAL 121 HB 0.19 -0.03 -0.06 -0.04 2.12 2.18 1bd7B1 VAL 121 HG13 0.09 -0.03 -0.21 -0.04 0.97 0.78 1bd7B1 VAL 121 HG23 0.23 0.01 -0.30 -0.04 0.95 0.85 1bd7B1 SER 122 H 0.18 0.49 0.06 -0.55 8.46 8.64 1bd7B1 SER 122 HA 0.11 0.14 0.96 -0.75 4.49 4.94 1bd7B1 SER 122 HB2 0.07 -0.01 -0.45 -0.04 3.95 3.52 1bd7B1 SER 122 HB3 0.02 -0.17 0.05 -0.04 3.93 3.79 1bd7B1 SER 123 H 0.23 0.37 0.01 -0.55 8.46 8.52 1bd7B1 SER 123 HA 0.27 0.18 0.50 -0.75 4.49 4.69 1bd7B1 SER 123 HB2 -0.14 0.07 0.10 -0.04 3.95 3.94 1bd7B1 SER 123 HB3 -0.12 0.15 -0.01 -0.04 3.93 3.91 1bd7B1 VAL 124 H 0.45 0.44 0.21 -0.55 8.24 8.80 1bd7B1 VAL 124 HA 0.21 0.26 1.10 -0.75 4.13 4.94 1bd7B1 VAL 124 HB -0.12 -0.02 -0.05 -0.04 2.12 1.89 1bd7B1 VAL 124 HG13 -0.20 0.01 -0.23 -0.04 0.97 0.52 1bd7B1 VAL 124 HG23 -0.25 -0.01 -0.31 -0.04 0.95 0.34 1bd7B1 ARG 125 H 0.05 0.66 0.26 -0.55 8.46 8.88 1bd7B1 ARG 125 HA 0.06 0.18 1.00 -0.75 4.34 4.83 1bd7B1 ARG 125 HB2 -0.21 -0.02 -0.12 -0.04 1.90 1.51 1bd7B1 ARG 125 HB3 -0.00 -0.05 0.18 -0.04 1.80 1.89 1bd7B1 ARG 125 HG2 -0.11 0.06 -0.20 -0.04 1.67 1.38 1bd7B1 ARG 125 HG3 -0.37 -0.02 -0.05 -0.04 1.67 1.19 1bd7B1 ARG 125 HD2 -0.04 -0.00 -0.06 -0.04 3.22 3.08 1bd7B1 ARG 125 HD3 -0.07 -0.03 -0.10 -0.04 3.22 2.98 1bd7B1 VAL 126 H 0.12 0.70 0.24 -0.55 8.24 8.75 1bd7B1 VAL 126 HA -0.07 0.10 0.99 -0.75 4.13 4.39 1bd7B1 VAL 126 HB 0.17 -0.03 0.09 -0.04 2.12 2.30 1bd7B1 VAL 126 HG13 0.19 -0.01 -0.34 -0.04 0.97 0.77 1bd7B1 VAL 126 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.66 1bd7B1 GLN 127 H 0.01 0.38 0.22 -0.55 8.47 8.53 1bd7B1 GLN 127 HA 0.03 0.07 0.60 -0.75 4.36 4.31 1bd7B1 GLN 127 HB2 0.03 0.05 0.11 -0.04 2.15 2.30 1bd7B1 GLN 127 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 1bd7B1 GLN 127 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.30 1bd7B1 GLN 127 HG3 -0.03 -0.00 -0.13 -0.04 2.39 2.19 1bd7B1 GLN 127 HE21 -0.02 -0.02 -0.07 -0.04 6.97 6.82 1bd7B1 GLN 127 HE22 -0.03 -0.00 -0.09 -0.04 7.69 7.52 1bd7B1 SER 128 H 0.19 0.43 0.18 -0.55 8.46 8.72 1bd7B1 SER 128 HA 0.15 0.07 0.59 -0.75 4.49 4.55 1bd7B1 SER 128 HB2 0.11 0.14 -0.08 -0.04 3.95 4.08 1bd7B1 SER 128 HB3 0.18 -0.14 0.08 -0.04 3.93 4.00 1bd7B1 GLY 129 H 0.15 0.08 0.11 -0.55 8.43 8.22 1bd7B1 GLY 129 HA2 -0.06 0.01 0.37 -0.51 4.01 3.82 1bd7B1 GLY 129 HA3 -0.01 0.13 0.47 -0.51 4.01 4.09 1bd7B1 THR 130 H -0.20 0.22 0.22 -0.55 8.28 7.97 1bd7B1 THR 130 HA 0.15 0.32 1.02 -0.75 4.39 5.12 1bd7B1 THR 130 HB -0.08 -0.04 0.14 -0.04 4.32 4.30 1bd7B1 THR 130 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.17 1bd7B1 TRP 131 H 0.30 0.79 0.35 -0.55 7.97 8.87 1bd7B1 TRP 131 HA -0.04 0.15 1.00 -0.75 4.62 4.98 1bd7B1 TRP 131 HB2 -0.06 -0.01 -0.06 -0.04 3.23 3.07 1bd7B1 TRP 131 HB3 -0.03 0.00 -0.04 -0.04 3.23 3.11 1bd7B1 TRP 131 HD1 -0.00 0.13 -0.44 -0.04 7.22 6.87 1bd7B1 TRP 131 HE1 0.04 0.35 -0.20 -0.04 10.20 10.34 1bd7B1 TRP 131 HE3 0.02 -0.07 -0.42 -0.04 7.59 7.08 1bd7B1 TRP 131 HZ2 0.06 0.05 -0.41 -0.04 7.44 7.10 1bd7B1 TRP 131 HZ3 0.03 0.11 -0.15 -0.04 7.13 7.07 1bd7B1 TRP 131 HH2 0.03 -0.04 -0.30 -0.04 7.19 6.84 1bd7B1 VAL 132 H 0.15 0.66 0.31 -0.55 8.24 8.81 1bd7B1 VAL 132 HA -0.09 0.21 0.88 -0.75 4.13 4.37 1bd7B1 VAL 132 HB -0.13 -0.05 0.07 -0.04 2.12 1.97 1bd7B1 VAL 132 HG13 -0.55 0.02 -0.16 -0.04 0.97 0.25 1bd7B1 VAL 132 HG23 -0.05 -0.01 -0.20 -0.04 0.95 0.65 1bd7B1 GLY 133 H -0.16 0.72 0.29 -0.55 8.43 8.74 1bd7B1 GLY 133 HA2 0.04 0.15 1.09 -0.51 4.01 4.77 1bd7B1 GLY 133 HA3 -0.06 0.01 0.32 -0.51 4.01 3.78 1bd7B1 TYR 134 H 0.17 0.73 0.36 -0.55 8.29 8.99 1bd7B1 TYR 134 HA -0.11 0.37 1.04 -0.75 4.56 5.11 1bd7B1 TYR 134 HB2 0.03 -0.07 -0.06 -0.04 3.06 2.92 1bd7B1 TYR 134 HB3 -0.02 0.23 -0.19 -0.04 2.98 2.95 1bd7B1 TYR 134 HD2 0.08 0.08 -0.35 -0.04 7.15 6.91 1bd7B1 TYR 134 HE2 -0.07 -0.02 -0.14 -0.04 6.85 6.58 1bd7B1 GLN 135 H -0.07 0.51 0.18 -0.55 8.47 8.54 1bd7B1 GLN 135 HA 0.02 0.15 0.26 -0.75 4.36 4.04 1bd7B1 GLN 135 HB2 -0.20 0.06 0.27 -0.04 2.15 2.24 1bd7B1 GLN 135 HB3 -0.57 -0.08 0.27 -0.04 2.02 1.60 1bd7B1 GLN 135 HG2 -0.70 -0.02 -0.11 -0.04 2.40 1.53 1bd7B1 GLN 135 HG3 -0.10 0.08 0.05 -0.04 2.39 2.38 1bd7B1 GLN 135 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1bd7B1 GLN 135 HE22 -0.06 0.00 0.01 -0.04 7.69 7.60 1bd7B1 TYR 136 H -0.04 0.55 0.01 -0.55 8.29 8.27 1bd7B1 TYR 136 HA -0.04 0.14 0.70 -0.75 4.56 4.60 1bd7B1 TYR 136 HB2 -0.03 -0.02 -0.15 -0.04 3.06 2.82 1bd7B1 TYR 136 HB3 -0.05 0.03 0.05 -0.04 2.98 2.98 1bd7B1 TYR 136 HD2 0.00 0.02 -0.18 -0.04 7.15 6.95 1bd7B1 TYR 136 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 1bd7B1 PRO 137 HA -0.16 0.21 0.38 -0.51 4.44 4.36 1bd7B1 PRO 137 HB2 -0.10 0.00 0.02 -0.04 2.28 2.16 1bd7B1 PRO 137 HB3 -0.11 0.03 0.27 -0.04 2.02 2.16 1bd7B1 PRO 137 HG2 -0.11 0.01 0.09 -0.04 2.03 1.99 1bd7B1 PRO 137 HG3 -0.13 0.04 0.14 -0.04 2.03 2.04 1bd7B1 PRO 137 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1bd7B1 PRO 137 HD3 0.06 0.12 0.20 -0.04 3.65 4.00 1bd7B1 GLY 138 H -0.29 0.62 0.31 -0.55 8.43 8.52 1bd7B1 GLY 138 HA2 -0.46 -0.02 0.35 -0.51 4.01 3.37 1bd7B1 GLY 138 HA3 -0.20 0.02 0.31 -0.51 4.01 3.63 1bd7B1 TYR 139 H -0.40 0.09 -0.37 -0.55 8.29 7.06 1bd7B1 TYR 139 HA -0.76 0.03 0.13 -0.75 4.56 3.20 1bd7B1 TYR 139 HB2 -0.37 0.17 -0.05 -0.04 3.06 2.76 1bd7B1 TYR 139 HB3 -1.15 -0.00 0.04 -0.04 2.98 1.83 1bd7B1 TYR 139 HD2 -0.19 0.07 -0.21 -0.04 7.15 6.78 1bd7B1 TYR 139 HE2 0.02 0.04 -0.27 -0.04 6.85 6.61 1bd7B1 ARG 140 H -0.03 0.32 -0.33 -0.55 8.46 7.86 1bd7B1 ARG 140 HA 0.03 0.24 0.83 -0.75 4.34 4.69 1bd7B1 ARG 140 HB2 0.15 -0.05 -0.13 -0.04 1.90 1.83 1bd7B1 ARG 140 HB3 0.12 -0.12 0.04 -0.04 1.80 1.79 1bd7B1 ARG 140 HG2 -0.04 0.16 -0.32 -0.04 1.67 1.43 1bd7B1 ARG 140 HG3 -0.02 -0.08 -0.10 -0.04 1.67 1.43 1bd7B1 ARG 140 HD2 0.00 0.07 -0.05 -0.04 3.22 3.20 1bd7B1 ARG 140 HD3 -0.03 0.04 -0.10 -0.04 3.22 3.10 1bd7B1 GLY 141 H 0.15 0.12 0.12 -0.55 8.43 8.27 1bd7B1 GLY 141 HA2 0.14 0.02 0.33 -0.51 4.01 3.99 1bd7B1 GLY 141 HA3 -0.08 -0.01 0.66 -0.51 4.01 4.07 1bd7B1 LEU 142 H -0.16 0.04 0.21 -0.55 8.37 7.92 1bd7B1 LEU 142 HA -0.13 0.08 0.54 -0.75 4.35 4.08 1bd7B1 LEU 142 HB2 -0.29 -0.04 0.17 -0.04 1.64 1.44 1bd7B1 LEU 142 HB3 -0.43 0.16 0.11 -0.04 1.64 1.44 1bd7B1 LEU 142 HG -0.03 -0.11 0.14 -0.04 1.64 1.60 1bd7B1 LEU 142 HD13 0.13 0.01 0.09 -0.04 0.93 1.12 1bd7B1 LEU 142 HD23 0.01 0.01 0.08 -0.04 0.89 0.95 1bd7B1 GLN 143 H -0.28 0.18 0.29 -0.55 8.47 8.11 1bd7B1 GLN 143 HA -0.53 0.22 0.76 -0.75 4.36 4.06 1bd7B1 GLN 143 HB2 -0.21 0.07 0.01 -0.04 2.15 1.98 1bd7B1 GLN 143 HB3 -0.30 -0.07 -0.03 -0.04 2.02 1.58 1bd7B1 GLN 143 HG2 0.15 0.06 -0.09 -0.04 2.40 2.48 1bd7B1 GLN 143 HG3 0.01 0.03 0.10 -0.04 2.39 2.50 1bd7B1 GLN 143 HE21 0.11 -0.00 0.12 -0.04 6.97 7.16 1bd7B1 GLN 143 HE22 0.18 0.07 0.11 -0.04 7.69 8.01 1bd7B1 TYR 144 H -0.34 0.51 0.22 -0.55 8.29 8.12 1bd7B1 TYR 144 HA -0.05 0.16 0.87 -0.75 4.56 4.78 1bd7B1 TYR 144 HB2 -0.13 -0.14 0.04 -0.04 3.06 2.78 1bd7B1 TYR 144 HB3 0.07 0.24 0.02 -0.04 2.98 3.28 1bd7B1 TYR 144 HD2 0.00 0.03 -0.18 -0.04 7.15 6.96 1bd7B1 TYR 144 HE2 0.02 0.10 -0.05 -0.04 6.85 6.88 1bd7B1 LEU 145 H 0.04 0.17 0.10 -0.55 8.37 8.14 1bd7B1 LEU 145 HA -0.03 0.09 0.72 -0.75 4.35 4.38 1bd7B1 LEU 145 HB2 -0.03 -0.04 0.03 -0.04 1.64 1.56 1bd7B1 LEU 145 HB3 0.07 0.03 0.08 -0.04 1.64 1.78 1bd7B1 LEU 145 HG 0.07 -0.01 -0.27 -0.04 1.64 1.39 1bd7B1 LEU 145 HD13 0.01 0.03 -0.03 -0.04 0.93 0.89 1bd7B1 LEU 145 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.81 1bd7B1 LEU 146 H 0.04 0.72 0.26 -0.55 8.37 8.85 1bd7B1 LEU 146 HA -0.06 0.15 0.83 -0.75 4.35 4.51 1bd7B1 LEU 146 HB2 0.03 -0.10 0.01 -0.04 1.64 1.55 1bd7B1 LEU 146 HB3 -0.16 0.02 -0.07 -0.04 1.64 1.38 1bd7B1 LEU 146 HG -0.20 0.07 -0.52 -0.04 1.64 0.96 1bd7B1 LEU 146 HD13 -0.28 -0.03 -0.21 -0.04 0.93 0.36 1bd7B1 LEU 146 HD23 -0.79 0.03 -0.15 -0.04 0.89 -0.07 1bd7B1 GLU 147 H 0.26 0.16 0.01 -0.55 8.60 8.49 1bd7B1 GLU 147 HA 0.15 0.09 0.81 -0.75 4.29 4.59 1bd7B1 GLU 147 HB2 0.15 0.03 0.02 -0.04 2.09 2.26 1bd7B1 GLU 147 HB3 0.10 0.01 0.12 -0.04 1.99 2.17 1bd7B1 GLU 147 HG2 0.06 0.08 0.01 -0.04 2.34 2.45 1bd7B1 GLU 147 HG3 0.10 -0.14 -0.17 -0.04 2.34 2.09 1bd7B1 LYS 148 H 0.12 0.06 0.06 -0.55 8.42 8.10 1bd7B1 LYS 148 HA 0.14 0.08 0.28 -0.75 4.32 4.07 1bd7B1 LYS 148 HB2 0.10 -0.06 0.05 -0.04 1.87 1.91 1bd7B1 LYS 148 HB3 0.06 -0.05 0.07 -0.04 1.79 1.83 1bd7B1 LYS 148 HG2 0.05 -0.01 -0.08 -0.04 1.46 1.38 1bd7B1 LYS 148 HG3 0.08 0.11 -0.17 -0.04 1.46 1.44 1bd7B1 LYS 148 HD2 0.06 -0.06 0.02 -0.04 1.69 1.67 1bd7B1 LYS 148 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 1bd7B1 LYS 148 HE2 0.03 -0.05 0.01 -0.04 2.99 2.93 1bd7B1 LYS 148 HE3 0.04 0.22 0.10 -0.04 2.99 3.30 1bd7B1 GLY 149 H 0.09 0.59 0.37 -0.55 8.43 8.94 1bd7B1 GLY 149 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.74 1bd7B1 GLY 149 HA3 -0.06 0.19 0.83 -0.51 4.01 4.46 1bd7B1 ASP 150 H -0.11 0.22 0.20 -0.55 8.40 8.17 1bd7B1 ASP 150 HA 0.16 0.20 1.05 -0.75 4.63 5.29 1bd7B1 ASP 150 HB2 0.05 -0.03 0.11 -0.04 2.71 2.80 1bd7B1 ASP 150 HB3 0.35 -0.03 -0.06 -0.04 2.70 2.93 1bd7B1 TYR 151 H 0.58 0.84 0.26 -0.55 8.29 9.43 1bd7B1 TYR 151 HA 0.14 0.10 0.89 -0.75 4.56 4.94 1bd7B1 TYR 151 HB2 0.32 -0.11 0.20 -0.04 3.06 3.43 1bd7B1 TYR 151 HB3 0.32 0.03 0.01 -0.04 2.98 3.30 1bd7B1 TYR 151 HD2 0.17 0.00 -0.36 -0.04 7.15 6.92 1bd7B1 TYR 151 HE2 0.10 0.17 -0.14 -0.04 6.85 6.93 1bd7B1 LYS 152 H 0.05 0.19 0.09 -0.55 8.42 8.20 1bd7B1 LYS 152 HA -0.59 0.03 0.53 -0.75 4.32 3.54 1bd7B1 LYS 152 HB2 -0.08 0.01 0.16 -0.04 1.87 1.92 1bd7B1 LYS 152 HB3 -0.19 -0.02 0.01 -0.04 1.79 1.55 1bd7B1 LYS 152 HG2 -0.37 -0.02 0.03 -0.04 1.46 1.06 1bd7B1 LYS 152 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 1bd7B1 LYS 152 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 1bd7B1 LYS 152 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 1bd7B1 LYS 152 HE2 0.08 0.01 -0.03 -0.04 2.99 3.01 1bd7B1 LYS 152 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 1bd7B1 ASP 153 H -0.03 0.09 0.09 -0.55 8.40 8.00 1bd7B1 ASP 153 HA -0.09 0.30 0.97 -0.75 4.63 5.06 1bd7B1 ASP 153 HB2 -0.09 0.01 0.01 -0.04 2.71 2.61 1bd7B1 ASP 153 HB3 -0.10 -0.09 0.07 -0.04 2.70 2.53 1bd7B1 ASN 154 H -0.20 0.18 0.21 -0.55 8.53 8.18 1bd7B1 ASN 154 HA -1.40 0.12 0.41 -0.75 4.76 3.13 1bd7B1 ASN 154 HB2 -0.69 0.05 -0.02 -0.04 2.88 2.18 1bd7B1 ASN 154 HB3 -0.21 0.12 0.07 -0.04 2.79 2.72 1bd7B1 ASN 154 HD21 -0.08 -0.04 -0.27 -0.04 7.03 6.59 1bd7B1 ASN 154 HD22 -0.11 0.13 -0.94 -0.04 7.74 6.78 1bd7B1 SER 155 H -0.25 0.03 -0.17 -0.55 8.46 7.52 1bd7B1 SER 155 HA -0.24 0.19 0.35 -0.75 4.49 4.04 1bd7B1 SER 155 HB2 -0.11 0.04 0.04 -0.04 3.95 3.88 1bd7B1 SER 155 HB3 -0.14 0.07 0.06 -0.04 3.93 3.88 1bd7B1 ASP 156 H -0.18 0.17 -0.55 -0.55 8.40 7.29 1bd7B1 ASP 156 HA 0.02 0.08 0.38 -0.75 4.63 4.36 1bd7B1 ASP 156 HB2 0.16 0.30 0.12 -0.04 2.71 3.25 1bd7B1 ASP 156 HB3 0.24 0.06 0.07 -0.04 2.70 3.03 1bd7B1 PHE 157 H -0.49 0.25 -0.33 -0.55 8.34 7.22 1bd7B1 PHE 157 HA 0.10 0.29 1.00 -0.75 4.62 5.26 1bd7B1 PHE 157 HB2 -0.20 0.04 0.08 -0.04 3.15 3.02 1bd7B1 PHE 157 HB3 -0.52 -0.02 -0.03 -0.04 3.06 2.45 1bd7B1 PHE 157 HD2 -0.34 -0.02 -0.17 -0.04 7.28 6.71 1bd7B1 PHE 157 HE2 -0.22 -0.01 -0.29 -0.04 7.38 6.83 1bd7B1 PHE 157 HZ -0.08 0.11 -0.28 -0.04 7.32 7.03 1bd7B1 GLY 158 H -0.10 0.27 -0.38 -0.55 8.43 7.66 1bd7B1 GLY 158 HA2 -0.00 0.00 0.27 -0.51 4.01 3.77 1bd7B1 GLY 158 HA3 0.13 0.12 0.62 -0.51 4.01 4.38 1bd7B1 ALA 159 H -0.49 0.38 -0.06 -0.55 8.40 7.68 1bd7B1 ALA 159 HA -0.28 0.18 0.76 -0.75 4.34 4.24 1bd7B1 ALA 159 HB3 -0.60 0.04 -0.03 -0.04 1.41 0.78 1bd7B1 PRO 160 HA -0.17 0.03 0.30 -0.51 4.44 4.09 1bd7B1 PRO 160 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 1bd7B1 PRO 160 HB3 -0.10 -0.01 0.07 -0.04 2.02 1.95 1bd7B1 PRO 160 HG2 0.10 0.00 0.11 -0.04 2.03 2.20 1bd7B1 PRO 160 HG3 0.04 0.06 0.09 -0.04 2.03 2.17 1bd7B1 PRO 160 HD2 0.13 0.05 0.23 -0.04 3.68 4.05 1bd7B1 PRO 160 HD3 0.18 0.31 0.36 -0.04 3.65 4.45 1bd7B1 HIS 161 H 0.02 0.21 -0.06 -0.55 8.41 8.05 1bd7B1 HIS 161 HA -0.03 0.17 0.68 -0.75 4.63 4.70 1bd7B1 HIS 161 HB2 0.03 -0.05 0.01 -0.04 3.26 3.21 1bd7B1 HIS 161 HB3 0.02 0.03 0.06 -0.04 3.20 3.27 1bd7B1 HIS 161 HD2 0.01 -0.01 0.06 -0.04 6.97 6.99 1bd7B1 HIS 161 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 1bd7B1 PRO 162 HA 0.09 0.30 0.47 -0.51 4.44 4.79 1bd7B1 PRO 162 HB2 0.10 -0.06 0.12 -0.04 2.28 2.40 1bd7B1 PRO 162 HB3 0.10 0.08 -0.13 -0.04 2.02 2.03 1bd7B1 PRO 162 HG2 0.07 0.01 0.06 -0.04 2.03 2.13 1bd7B1 PRO 162 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 1bd7B1 PRO 162 HD2 0.14 0.09 0.14 -0.04 3.68 4.00 1bd7B1 PRO 162 HD3 0.11 0.13 0.19 -0.04 3.65 4.04 1bd7B1 GLN 163 H 0.11 0.40 -0.43 -0.55 8.47 8.01 1bd7B1 GLN 163 HA 0.13 0.14 0.92 -0.75 4.36 4.78 1bd7B1 GLN 163 HB2 0.06 -0.01 0.03 -0.04 2.15 2.19 1bd7B1 GLN 163 HB3 0.07 0.05 -0.01 -0.04 2.02 2.09 1bd7B1 GLN 163 HG2 0.07 0.01 -0.12 -0.04 2.40 2.33 1bd7B1 GLN 163 HG3 0.12 -0.14 -0.24 -0.04 2.39 2.08 1bd7B1 GLN 163 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.89 1bd7B1 GLN 163 HE22 0.05 0.05 -0.06 -0.04 7.69 7.69 1bd7B1 VAL 164 H 0.12 0.28 0.06 -0.55 8.24 8.14 1bd7B1 VAL 164 HA 0.05 0.21 0.48 -0.75 4.13 4.11 1bd7B1 VAL 164 HB 0.15 -0.04 -0.06 -0.04 2.12 2.14 1bd7B1 VAL 164 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 1bd7B1 VAL 164 HG23 0.09 -0.00 -0.36 -0.04 0.95 0.64 1bd7B1 GLN 165 H -0.16 0.58 0.06 -0.55 8.47 8.41 1bd7B1 GLN 165 HA -0.60 0.22 1.04 -0.75 4.36 4.26 1bd7B1 GLN 165 HB2 -0.08 0.09 -0.09 -0.04 2.15 2.04 1bd7B1 GLN 165 HB3 -0.17 -0.18 0.07 -0.04 2.02 1.70 1bd7B1 GLN 165 HG2 0.04 0.04 0.02 -0.04 2.40 2.46 1bd7B1 GLN 165 HG3 0.03 0.07 -0.12 -0.04 2.39 2.33 1bd7B1 GLN 165 HE21 0.02 -0.05 0.02 -0.04 6.97 6.91 1bd7B1 GLN 165 HE22 0.12 0.08 0.00 -0.04 7.69 7.85 1bd7B1 SER 166 H -0.42 0.39 0.08 -0.55 8.46 7.96 1bd7B1 SER 166 HA -0.32 0.10 0.45 -0.75 4.49 3.96 1bd7B1 SER 166 HB2 -0.11 0.05 0.13 -0.04 3.95 3.98 1bd7B1 SER 166 HB3 -0.22 0.11 -0.07 -0.04 3.93 3.71 1bd7B1 VAL 167 H 0.31 0.56 0.26 -0.55 8.24 8.82 1bd7B1 VAL 167 HA 0.32 0.27 0.97 -0.75 4.13 4.94 1bd7B1 VAL 167 HB 0.29 -0.03 -0.30 -0.04 2.12 2.05 1bd7B1 VAL 167 HG13 0.27 -0.01 -0.12 -0.04 0.97 1.07 1bd7B1 VAL 167 HG23 0.16 0.01 -0.14 -0.04 0.95 0.93 1bd7B1 ARG 168 H 0.30 0.67 0.34 -0.55 8.46 9.21 1bd7B1 ARG 168 HA 0.24 0.11 0.78 -0.75 4.34 4.71 1bd7B1 ARG 168 HB2 -0.10 -0.01 0.11 -0.04 1.90 1.86 1bd7B1 ARG 168 HB3 -0.23 -0.03 -0.18 -0.04 1.80 1.32 1bd7B1 ARG 168 HG2 0.04 0.00 -0.04 -0.04 1.67 1.63 1bd7B1 ARG 168 HG3 -0.10 0.07 -0.38 -0.04 1.67 1.23 1bd7B1 ARG 168 HD2 -0.34 -0.00 -0.08 -0.04 3.22 2.76 1bd7B1 ARG 168 HD3 -0.97 -0.01 -0.11 -0.04 3.22 2.08 1bd7B1 ARG 169 H -0.20 0.16 0.14 -0.55 8.46 8.01 1bd7B1 ARG 169 HA -0.58 0.21 1.06 -0.75 4.34 4.27 1bd7B1 ARG 169 HB2 -0.81 0.01 -0.07 -0.04 1.90 0.99 1bd7B1 ARG 169 HB3 -2.34 0.04 -0.02 -0.04 1.80 -0.56 1bd7B1 ARG 169 HG2 -0.78 0.29 0.01 -0.04 1.67 1.15 1bd7B1 ARG 169 HG3 -0.34 -0.21 0.13 -0.04 1.67 1.22 1bd7B1 ARG 169 HD2 -0.34 -0.11 -0.11 -0.04 3.22 2.62 1bd7B1 ARG 169 HD3 -0.32 0.02 0.05 -0.04 3.22 2.92 1bd7B1 ILE 170 H -0.33 0.71 0.27 -0.55 8.25 8.34 1bd7B1 ILE 170 HA -0.13 0.05 0.70 -0.75 4.18 4.04 1bd7B1 ILE 170 HB -0.13 0.02 0.13 -0.04 1.89 1.87 1bd7B1 ILE 170 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.31 1bd7B1 ILE 170 HG13 -0.09 0.01 -0.22 -0.04 1.21 0.87 1bd7B1 ILE 170 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1bd7B1 ILE 170 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 1bd7B1 ARG 171 H -0.13 0.18 0.09 -0.55 8.46 8.04 1bd7B1 ARG 171 HA -0.20 0.21 0.90 -0.75 4.34 4.49 1bd7B1 ARG 171 HB2 -0.12 -0.01 0.15 -0.04 1.90 1.88 1bd7B1 ARG 171 HB3 -0.22 0.04 -0.07 -0.04 1.80 1.51 1bd7B1 ARG 171 HG2 -0.14 0.04 0.01 -0.04 1.67 1.55 1bd7B1 ARG 171 HG3 -0.08 -0.01 -0.08 -0.04 1.67 1.45 1bd7B1 ARG 171 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.06 1bd7B1 ARG 171 HD3 -0.14 0.04 -0.05 -0.04 3.22 3.03 1bd7B1 ASP 172 H -0.08 0.11 -0.07 -0.55 8.40 7.81 1bd7B1 ASP 172 HA -0.04 0.19 0.88 -0.75 4.63 4.90 1bd7B1 ASP 172 HB2 -0.03 -0.07 0.07 -0.04 2.71 2.65 1bd7B1 ASP 172 HB3 -0.01 0.01 0.03 -0.04 2.70 2.68 1bd7B1 MET 173 H -0.03 0.24 0.07 -0.55 8.47 8.20 1bd7B1 MET 173 HA -0.01 0.24 1.10 -0.75 4.52 5.10 1bd7B1 MET 173 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.10 1bd7B1 MET 173 HB3 -0.03 0.12 0.07 -0.04 2.03 2.14 1bd7B1 MET 173 HG2 -0.05 0.06 -0.24 -0.04 2.63 2.36 1bd7B1 MET 173 HG3 -0.07 -0.05 -0.28 -0.04 2.56 2.12 1bd7B1 MET 173 HE3 -0.06 0.02 -0.06 -0.04 2.10 1.96 1bd7B1 GLN 174 H 0.02 0.58 0.30 -0.55 8.47 8.83 1bd7B1 GLN 174 HA 0.01 0.12 0.84 -0.75 4.36 4.58 1bd7B1 GLN 174 HB2 0.06 -0.13 0.11 -0.04 2.15 2.15 1bd7B1 GLN 174 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 1bd7B1 GLN 174 HG2 0.04 0.07 0.05 -0.04 2.40 2.52 1bd7B1 GLN 174 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 1bd7B1 GLN 174 HE21 0.02 0.06 -0.25 -0.04 6.97 6.76 1bd7B1 GLN 174 HE22 0.01 0.03 -0.28 -0.04 7.69 7.41 1bd7B1 GLY 175 H 0.01 0.07 0.12 -0.55 8.43 8.08 1bd7B1 GLY 175 HA2 0.00 0.06 0.27 -0.51 4.01 3.84 1bd7B1 GLY 175 HA3 0.01 -0.04 0.36 -0.51 4.01 3.83 1bd7B1 ASN -1 H 0.03 0.07 0.02 -0.55 8.53 8.10 1bd7B1 ASN -1 HA 0.03 0.22 0.82 -0.75 4.76 5.07 1bd7B1 ASN -1 HB2 0.04 -0.06 0.14 -0.04 2.88 2.95 1bd7B1 ASN -1 HB3 0.04 0.09 0.04 -0.04 2.79 2.93 1bd7B1 ASN -1 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 1bd7B1 ASN -1 HD22 0.02 -0.02 0.05 -0.04 7.74 7.74 1bd7B1 PRO 1 HA 0.26 0.02 0.22 -0.51 4.44 4.43 1bd7B1 PRO 1 HB2 0.06 0.04 -0.02 -0.04 2.28 2.31 1bd7B1 PRO 1 HB3 -0.11 -0.03 0.00 -0.04 2.02 1.84 1bd7B1 PRO 1 HG2 -0.18 -0.02 0.10 -0.04 2.03 1.89 1bd7B1 PRO 1 HG3 -0.07 0.10 -0.01 -0.04 2.03 2.01 1bd7B1 PRO 1 HD2 0.01 0.09 0.26 -0.04 3.68 4.01 1bd7B1 PRO 1 HD3 -0.01 0.50 0.38 -0.04 3.65 4.49 1bd7B1 LYS 2 H 0.44 0.54 0.29 -0.55 8.42 9.14 1bd7B1 LYS 2 HA 0.16 0.31 0.78 -0.75 4.32 4.81 1bd7B1 LYS 2 HB2 0.09 0.13 -0.25 -0.04 1.87 1.80 1bd7B1 LYS 2 HB3 0.04 -0.15 0.04 -0.04 1.79 1.68 1bd7B1 LYS 2 HG2 -0.06 -0.03 -0.11 -0.04 1.46 1.22 1bd7B1 LYS 2 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1bd7B1 LYS 2 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 1bd7B1 LYS 2 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.51 1bd7B1 LYS 2 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1bd7B1 LYS 2 HE3 0.03 0.05 -0.09 -0.04 2.99 2.95 1bd7B1 ILE 3 H -0.36 0.66 0.37 -0.55 8.25 8.38 1bd7B1 ILE 3 HA -0.41 0.13 1.04 -0.75 4.18 4.19 1bd7B1 ILE 3 HB -2.07 -0.01 -0.18 -0.04 1.89 -0.40 1bd7B1 ILE 3 HG12 -0.65 -0.01 -0.24 -0.04 1.49 0.56 1bd7B1 ILE 3 HG13 -0.55 0.11 -0.04 -0.04 1.21 0.69 1bd7B1 ILE 3 HG23 -1.18 0.01 -0.13 -0.04 0.93 -0.41 1bd7B1 ILE 3 HD13 -0.88 -0.01 -0.20 -0.04 0.88 -0.26 1bd7B1 ILE 4 H -0.24 0.80 0.37 -0.55 8.25 8.63 1bd7B1 ILE 4 HA -0.28 0.24 1.02 -0.75 4.18 4.41 1bd7B1 ILE 4 HB -0.12 -0.03 0.11 -0.04 1.89 1.80 1bd7B1 ILE 4 HG12 -0.15 -0.00 -0.08 -0.04 1.49 1.22 1bd7B1 ILE 4 HG13 -0.17 0.05 -0.22 -0.04 1.21 0.83 1bd7B1 ILE 4 HG23 -0.63 -0.01 -0.24 -0.04 0.93 0.00 1bd7B1 ILE 4 HD13 -0.07 0.00 -0.13 -0.04 0.88 0.65 1bd7B1 ILE 5 H -0.26 0.60 0.24 -0.55 8.25 8.27 1bd7B1 ILE 5 HA -0.08 0.18 1.15 -0.75 4.18 4.68 1bd7B1 ILE 5 HB -0.27 -0.01 0.02 -0.04 1.89 1.59 1bd7B1 ILE 5 HG12 -0.07 -0.06 -0.15 -0.04 1.49 1.17 1bd7B1 ILE 5 HG13 0.01 0.20 -0.12 -0.04 1.21 1.25 1bd7B1 ILE 5 HG23 -0.21 0.00 -0.03 -0.04 0.93 0.64 1bd7B1 ILE 5 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 1bd7B1 PHE 6 H 0.31 0.55 0.26 -0.55 8.34 8.91 1bd7B1 PHE 6 HA 0.11 0.27 0.87 -0.75 4.62 5.12 1bd7B1 PHE 6 HB2 0.08 -0.04 0.07 -0.04 3.15 3.22 1bd7B1 PHE 6 HB3 0.08 0.21 -0.05 -0.04 3.06 3.25 1bd7B1 PHE 6 HD2 0.17 0.08 -0.37 -0.04 7.28 7.12 1bd7B1 PHE 6 HE2 0.12 -0.00 -0.17 -0.04 7.38 7.29 1bd7B1 PHE 6 HZ 0.03 -0.01 -0.12 -0.04 7.32 7.17 1bd7B1 GLU 7 H 0.23 0.37 0.19 -0.55 8.60 8.84 1bd7B1 GLU 7 HA 0.12 0.34 0.67 -0.75 4.29 4.67 1bd7B1 GLU 7 HB2 0.11 -0.12 0.23 -0.04 2.09 2.27 1bd7B1 GLU 7 HB3 0.08 -0.07 0.19 -0.04 1.99 2.15 1bd7B1 GLU 7 HG2 0.09 0.05 0.16 -0.04 2.34 2.60 1bd7B1 GLU 7 HG3 0.29 0.21 0.06 -0.04 2.34 2.86 1bd7B1 GLN 8 H 0.16 0.36 -0.05 -0.55 8.47 8.39 1bd7B1 GLN 8 HA 0.05 0.16 0.79 -0.75 4.36 4.60 1bd7B1 GLN 8 HB2 0.02 0.06 -0.29 -0.04 2.15 1.90 1bd7B1 GLN 8 HB3 -0.00 -0.01 0.00 -0.04 2.02 1.97 1bd7B1 GLN 8 HG2 0.01 0.06 0.05 -0.04 2.40 2.49 1bd7B1 GLN 8 HG3 0.01 -0.05 -0.35 -0.04 2.39 1.96 1bd7B1 GLN 8 HE21 -0.03 0.00 -0.03 -0.04 6.97 6.87 1bd7B1 GLN 8 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.55 1bd7B1 GLU 9 H -0.00 0.10 0.09 -0.55 8.60 8.24 1bd7B1 GLU 9 HA -0.07 0.25 0.32 -0.75 4.29 4.04 1bd7B1 GLU 9 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.13 1bd7B1 GLU 9 HB3 -0.05 0.02 -0.08 -0.04 1.99 1.83 1bd7B1 GLU 9 HG2 -0.06 0.12 0.18 -0.04 2.34 2.54 1bd7B1 GLU 9 HG3 0.02 0.02 0.16 -0.04 2.34 2.49 1bd7B1 ASN 10 H -0.25 0.46 0.24 -0.55 8.53 8.43 1bd7B1 ASN 10 HA -0.44 -0.01 0.34 -0.75 4.76 3.90 1bd7B1 ASN 10 HB2 -0.08 0.07 -0.22 -0.04 2.88 2.61 1bd7B1 ASN 10 HB3 -0.04 0.02 0.14 -0.04 2.79 2.87 1bd7B1 ASN 10 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.90 1bd7B1 ASN 10 HD22 -0.05 0.01 -0.17 -0.04 7.74 7.49 1bd7B1 PHE 11 H -0.65 0.10 -0.41 -0.55 8.34 6.82 1bd7B1 PHE 11 HA -0.94 -0.01 0.18 -0.75 4.62 3.10 1bd7B1 PHE 11 HB2 -0.38 0.18 0.06 -0.04 3.15 2.98 1bd7B1 PHE 11 HB3 -1.10 -0.03 0.05 -0.04 3.06 1.94 1bd7B1 PHE 11 HD2 -0.16 0.08 -0.27 -0.04 7.28 6.88 1bd7B1 PHE 11 HE2 0.08 0.08 -0.30 -0.04 7.38 7.20 1bd7B1 PHE 11 HZ 0.08 -0.12 -0.20 -0.04 7.32 7.04 1bd7B1 GLN 12 H -0.12 0.32 -0.21 -0.55 8.47 7.92 1bd7B1 GLN 12 HA -0.02 0.20 0.84 -0.75 4.36 4.62 1bd7B1 GLN 12 HB2 -0.02 -0.07 -0.18 -0.04 2.15 1.83 1bd7B1 GLN 12 HB3 -0.01 -0.12 0.02 -0.04 2.02 1.87 1bd7B1 GLN 12 HG2 -0.03 0.01 -0.16 -0.04 2.40 2.18 1bd7B1 GLN 12 HG3 -0.07 0.17 -0.41 -0.04 2.39 2.04 1bd7B1 GLN 12 HE21 -0.02 -0.05 -0.06 -0.04 6.97 6.80 1bd7B1 GLN 12 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.59 1bd7B1 GLY 13 H 0.03 0.12 0.10 -0.55 8.43 8.13 1bd7B1 GLY 13 HA2 -0.08 0.03 0.32 -0.51 4.01 3.77 1bd7B1 GLY 13 HA3 0.02 0.07 0.70 -0.51 4.01 4.29 1bd7B1 HIS 14 H -0.13 0.09 0.17 -0.55 8.41 8.00 1bd7B1 HIS 14 HA -0.00 0.05 0.50 -0.75 4.63 4.42 1bd7B1 HIS 14 HB2 0.13 -0.05 0.15 -0.04 3.26 3.46 1bd7B1 HIS 14 HB3 -0.09 0.15 0.03 -0.04 3.20 3.24 1bd7B1 HIS 14 HD2 0.07 0.03 0.06 -0.04 6.97 7.08 1bd7B1 HIS 14 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 1bd7B1 SER 15 H -0.07 0.10 0.21 -0.55 8.46 8.16 1bd7B1 SER 15 HA -0.29 0.28 0.91 -0.75 4.49 4.63 1bd7B1 SER 15 HB2 -0.46 -0.04 -0.05 -0.04 3.95 3.35 1bd7B1 SER 15 HB3 -0.42 0.04 -0.08 -0.04 3.93 3.43 1bd7B1 HIS 16 H -0.25 0.45 0.18 -0.55 8.41 8.25 1bd7B1 HIS 16 HA -0.11 0.11 0.79 -0.75 4.63 4.67 1bd7B1 HIS 16 HB2 -0.13 -0.04 0.17 -0.04 3.26 3.22 1bd7B1 HIS 16 HB3 -0.09 0.03 0.06 -0.04 3.20 3.15 1bd7B1 HIS 16 HD2 -0.04 0.13 -0.21 -0.04 6.97 6.80 1bd7B1 HIS 16 HE1 -0.01 0.03 -0.19 -0.04 7.75 7.54 1bd7B1 GLU 17 H -0.10 0.14 0.13 -0.55 8.60 8.22 1bd7B1 GLU 17 HA -0.18 0.23 0.98 -0.75 4.29 4.57 1bd7B1 GLU 17 HB2 -0.12 -0.06 0.06 -0.04 2.09 1.93 1bd7B1 GLU 17 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.95 1bd7B1 GLU 17 HG2 -0.07 0.09 -0.05 -0.04 2.34 2.26 1bd7B1 GLU 17 HG3 -0.10 -0.03 -0.03 -0.04 2.34 2.15 1bd7B1 LEU 18 H -0.19 0.61 0.44 -0.55 8.37 8.69 1bd7B1 LEU 18 HA 0.02 0.13 0.78 -0.75 4.35 4.52 1bd7B1 LEU 18 HB2 -0.33 -0.02 -0.01 -0.04 1.64 1.24 1bd7B1 LEU 18 HB3 0.12 0.04 0.03 -0.04 1.64 1.79 1bd7B1 LEU 18 HG -0.11 0.01 -0.44 -0.04 1.64 1.06 1bd7B1 LEU 18 HD13 -0.09 -0.00 -0.14 -0.04 0.93 0.66 1bd7B1 LEU 18 HD23 0.02 0.05 -0.04 -0.04 0.89 0.87 1bd7B1 SER 19 H 0.18 0.11 0.17 -0.55 8.46 8.37 1bd7B1 SER 19 HA 0.47 0.19 0.63 -0.75 4.49 5.03 1bd7B1 SER 19 HB2 0.12 0.07 0.20 -0.04 3.95 4.30 1bd7B1 SER 19 HB3 0.11 -0.01 -0.03 -0.04 3.93 3.97 1bd7B1 GLY 20 H 0.37 0.13 0.14 -0.55 8.43 8.53 1bd7B1 GLY 20 HA2 -0.02 0.16 0.62 -0.51 4.01 4.26 1bd7B1 GLY 20 HA3 0.07 0.05 0.33 -0.51 4.01 3.94 1bd7B1 PRO 21 HA 0.10 0.17 0.50 -0.51 4.44 4.71 1bd7B1 PRO 21 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 1bd7B1 PRO 21 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1bd7B1 PRO 21 HG2 -0.03 0.04 0.10 -0.04 2.03 2.11 1bd7B1 PRO 21 HG3 -0.06 0.05 0.13 -0.04 2.03 2.11 1bd7B1 PRO 21 HD2 -0.00 0.09 0.22 -0.04 3.68 3.94 1bd7B1 PRO 21 HD3 -0.06 0.13 0.24 -0.04 3.65 3.92 1bd7B1 CYS 22 H 0.12 0.61 0.19 -0.55 8.50 8.87 1bd7B1 CYS 22 HA 0.05 0.14 0.61 -0.75 4.58 4.63 1bd7B1 CYS 22 HB2 0.09 0.13 -0.09 -0.04 2.97 3.05 1bd7B1 CYS 22 HB3 0.09 -0.07 0.09 -0.04 2.97 3.04 1bd7B1 PRO 23 HA 0.02 0.05 0.65 -0.51 4.44 4.66 1bd7B1 PRO 23 HB2 0.00 -0.02 0.11 -0.04 2.28 2.34 1bd7B1 PRO 23 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 1bd7B1 PRO 23 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1bd7B1 PRO 23 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1bd7B1 PRO 23 HD2 0.03 0.17 0.18 -0.04 3.68 4.01 1bd7B1 PRO 23 HD3 0.02 0.16 0.00 -0.04 3.65 3.80 1bd7B1 ASN 24 H 0.02 0.18 -0.28 -0.55 8.53 7.91 1bd7B1 ASN 24 HA 0.02 0.27 0.76 -0.75 4.76 5.06 1bd7B1 ASN 24 HB2 0.01 0.07 -0.18 -0.04 2.88 2.73 1bd7B1 ASN 24 HB3 0.01 -0.03 0.09 -0.04 2.79 2.82 1bd7B1 ASN 24 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1bd7B1 ASN 24 HD22 0.00 0.03 0.00 -0.04 7.74 7.74 1bd7B1 LEU 25 H 0.01 0.52 0.21 -0.55 8.37 8.57 1bd7B1 LEU 25 HA -0.03 0.10 0.48 -0.75 4.35 4.15 1bd7B1 LEU 25 HB2 -0.01 0.09 0.09 -0.04 1.64 1.78 1bd7B1 LEU 25 HB3 -0.07 0.01 -0.05 -0.04 1.64 1.50 1bd7B1 LEU 25 HG -0.08 -0.02 -0.10 -0.04 1.64 1.40 1bd7B1 LEU 25 HD13 -0.00 0.01 -0.25 -0.04 0.93 0.65 1bd7B1 LEU 25 HD23 -0.03 -0.01 -0.33 -0.04 0.89 0.48 1bd7B1 LYS 26 H -0.01 0.08 -0.15 -0.55 8.42 7.79 1bd7B1 LYS 26 HA -0.04 0.35 0.39 -0.75 4.32 4.26 1bd7B1 LYS 26 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 1bd7B1 LYS 26 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1bd7B1 LYS 26 HG2 -0.00 -0.08 0.08 -0.04 1.46 1.42 1bd7B1 LYS 26 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 1bd7B1 LYS 26 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1bd7B1 LYS 26 HD3 -0.02 0.24 0.03 -0.04 1.68 1.89 1bd7B1 LYS 26 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1bd7B1 LYS 26 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1bd7B1 GLU 27 H -0.01 0.21 -0.40 -0.55 8.60 7.85 1bd7B1 GLU 27 HA -0.01 0.08 0.34 -0.75 4.29 3.94 1bd7B1 GLU 27 HB2 -0.00 0.16 0.07 -0.04 2.09 2.28 1bd7B1 GLU 27 HB3 0.00 0.00 0.11 -0.04 1.99 2.07 1bd7B1 GLU 27 HG2 0.00 -0.06 0.02 -0.04 2.34 2.26 1bd7B1 GLU 27 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1bd7B1 THR 28 H -0.05 0.38 -0.54 -0.55 8.28 7.53 1bd7B1 THR 28 HA 0.02 0.17 0.75 -0.75 4.39 4.57 1bd7B1 THR 28 HB 0.10 -0.01 0.14 -0.04 4.32 4.50 1bd7B1 THR 28 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 1bd7B1 GLY 28 H -0.04 0.50 -0.28 -0.55 8.43 8.08 1bd7B1 GLY 28 HA2 -0.00 0.04 0.28 -0.51 4.01 3.81 1bd7B1 GLY 28 HA3 0.05 0.08 0.59 -0.51 4.01 4.21 1bd7B1 MET 29 H -0.24 0.07 -0.30 -0.55 8.47 7.46 1bd7B1 MET 29 HA -0.34 -0.02 0.34 -0.75 4.52 3.75 1bd7B1 MET 29 HB2 -0.63 0.00 -0.03 -0.04 2.15 1.46 1bd7B1 MET 29 HB3 -0.21 0.02 -0.08 -0.04 2.03 1.72 1bd7B1 MET 29 HG2 -0.28 -0.01 -0.10 -0.04 2.63 2.20 1bd7B1 MET 29 HG3 -0.28 -0.00 -0.14 -0.04 2.56 2.09 1bd7B1 MET 29 HE3 -0.07 -0.00 -0.18 -0.04 2.10 1.81 1bd7B1 GLU 30 H -0.01 0.08 0.22 -0.55 8.60 8.35 1bd7B1 GLU 30 HA -0.01 0.14 0.74 -0.75 4.29 4.41 1bd7B1 GLU 30 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 1bd7B1 GLU 30 HB3 0.03 -0.04 0.14 -0.04 1.99 2.08 1bd7B1 GLU 30 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1bd7B1 GLU 30 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 1bd7B1 LYS 31 H 0.02 0.16 0.17 -0.55 8.42 8.21 1bd7B1 LYS 31 HA 0.02 0.14 0.60 -0.75 4.32 4.33 1bd7B1 LYS 31 HB2 0.01 0.03 -0.16 -0.04 1.87 1.71 1bd7B1 LYS 31 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 1bd7B1 LYS 31 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.31 1bd7B1 LYS 31 HG3 0.05 0.06 -0.27 -0.04 1.46 1.25 1bd7B1 LYS 31 HD2 0.04 -0.11 0.12 -0.04 1.69 1.69 1bd7B1 LYS 31 HD3 -0.01 0.02 0.04 -0.04 1.68 1.68 1bd7B1 LYS 31 HE2 -0.00 0.15 -0.07 -0.04 2.99 3.03 1bd7B1 LYS 31 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.81 1bd7B1 ALA 32 H 0.10 0.18 0.03 -0.55 8.40 8.16 1bd7B1 ALA 32 HA 0.10 0.21 0.81 -0.75 4.34 4.70 1bd7B1 ALA 32 HB3 0.14 0.02 0.00 -0.04 1.41 1.53 1bd7B1 GLY 33 H 0.17 0.52 0.07 -0.55 8.43 8.65 1bd7B1 GLY 33 HA2 0.16 0.03 0.47 -0.51 4.01 4.16 1bd7B1 GLY 33 HA3 0.12 -0.10 -0.25 -0.51 4.01 3.27 1bd7B1 SER 34 H 0.23 0.35 0.10 -0.55 8.46 8.60 1bd7B1 SER 34 HA 0.36 0.25 0.53 -0.75 4.49 4.88 1bd7B1 SER 34 HB2 -0.64 0.02 0.04 -0.04 3.95 3.32 1bd7B1 SER 34 HB3 -0.30 0.12 0.05 -0.04 3.93 3.75 1bd7B1 VAL 35 H 0.40 0.65 0.26 -0.55 8.24 8.99 1bd7B1 VAL 35 HA 0.11 0.18 1.03 -0.75 4.13 4.69 1bd7B1 VAL 35 HB -0.15 -0.02 -0.02 -0.04 2.12 1.90 1bd7B1 VAL 35 HG13 -0.69 -0.01 -0.30 -0.04 0.97 -0.06 1bd7B1 VAL 35 HG23 -0.75 0.00 -0.30 -0.04 0.95 -0.15 1bd7B1 LEU 36 H 0.10 0.88 0.36 -0.55 8.37 9.15 1bd7B1 LEU 36 HA 0.21 0.19 1.06 -0.75 4.35 5.05 1bd7B1 LEU 36 HB2 0.15 -0.02 -0.06 -0.04 1.64 1.67 1bd7B1 LEU 36 HB3 0.17 -0.02 0.16 -0.04 1.64 1.90 1bd7B1 LEU 36 HG -0.02 -0.03 -0.34 -0.04 1.64 1.21 1bd7B1 LEU 36 HD13 -0.17 0.04 -0.04 -0.04 0.93 0.72 1bd7B1 LEU 36 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.72 1bd7B1 VAL 37 H 0.13 0.65 0.25 -0.55 8.24 8.72 1bd7B1 VAL 37 HA -0.15 0.13 0.96 -0.75 4.13 4.32 1bd7B1 VAL 37 HB 0.19 -0.05 0.10 -0.04 2.12 2.33 1bd7B1 VAL 37 HG13 0.13 -0.02 -0.49 -0.04 0.97 0.55 1bd7B1 VAL 37 HG23 0.00 -0.00 -0.28 -0.04 0.95 0.63 1bd7B1 GLN 38 H -0.05 0.41 0.20 -0.55 8.47 8.48 1bd7B1 GLN 38 HA 0.02 0.08 0.56 -0.75 4.36 4.26 1bd7B1 GLN 38 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.09 1bd7B1 GLN 38 HB3 0.02 0.05 -0.04 -0.04 2.02 2.01 1bd7B1 GLN 38 HG2 0.01 -0.00 0.02 -0.04 2.40 2.38 1bd7B1 GLN 38 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.29 1bd7B1 GLN 38 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1bd7B1 GLN 38 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.52 1bd7B1 ALA 39 H 0.11 0.49 0.18 -0.55 8.40 8.62 1bd7B1 ALA 39 HA 0.11 0.05 0.51 -0.75 4.34 4.25 1bd7B1 ALA 39 HB3 0.10 0.03 -0.08 -0.04 1.41 1.42 1bd7B1 GLY 40 H 0.14 0.17 0.03 -0.55 8.43 8.22 1bd7B1 GLY 40 HA2 0.16 0.14 0.40 -0.51 4.01 4.20 1bd7B1 GLY 40 HA3 0.40 -0.02 0.23 -0.51 4.01 4.11 1bd7B1 PRO 41 HA 0.25 0.09 0.39 -0.51 4.44 4.66 1bd7B1 PRO 41 HB2 0.09 0.12 -0.02 -0.04 2.28 2.43 1bd7B1 PRO 41 HB3 0.09 -0.03 0.12 -0.04 2.02 2.16 1bd7B1 PRO 41 HG2 -0.01 -0.09 -0.00 -0.04 2.03 1.88 1bd7B1 PRO 41 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1bd7B1 PRO 41 HD2 -0.02 0.04 0.25 -0.04 3.68 3.92 1bd7B1 PRO 41 HD3 0.02 0.26 0.45 -0.04 3.65 4.33 1bd7B1 TRP 42 H 0.39 0.63 0.29 -0.55 7.97 8.73 1bd7B1 TRP 42 HA 0.03 0.25 0.85 -0.75 4.62 4.99 1bd7B1 TRP 42 HB2 0.03 -0.04 -0.01 -0.04 3.23 3.17 1bd7B1 TRP 42 HB3 0.00 0.04 -0.14 -0.04 3.23 3.09 1bd7B1 TRP 42 HD1 0.01 -0.15 -0.22 -0.04 7.22 6.82 1bd7B1 TRP 42 HE1 -0.01 0.11 0.02 -0.04 10.20 10.27 1bd7B1 TRP 42 HE3 -0.02 -0.02 -0.31 -0.04 7.59 7.20 1bd7B1 TRP 42 HZ2 -0.02 0.07 -0.48 -0.04 7.44 6.97 1bd7B1 TRP 42 HZ3 -0.02 0.08 -0.37 -0.04 7.13 6.79 1bd7B1 TRP 42 HH2 -0.02 -0.15 -0.40 -0.04 7.19 6.58 1bd7B1 VAL 43 H 0.17 0.78 0.32 -0.55 8.24 8.96 1bd7B1 VAL 43 HA 0.08 0.18 1.12 -0.75 4.13 4.75 1bd7B1 VAL 43 HB -0.01 -0.05 -0.11 -0.04 2.12 1.91 1bd7B1 VAL 43 HG13 0.10 0.04 -0.01 -0.04 0.97 1.06 1bd7B1 VAL 43 HG23 -0.34 0.01 -0.12 -0.04 0.95 0.46 1bd7B1 GLY 44 H 0.07 0.73 0.34 -0.55 8.43 9.03 1bd7B1 GLY 44 HA2 0.18 0.22 1.05 -0.51 4.01 4.96 1bd7B1 GLY 44 HA3 0.31 0.00 0.36 -0.51 4.01 4.17 1bd7B1 TYR 45 H 0.27 0.53 0.30 -0.55 8.29 8.84 1bd7B1 TYR 45 HA -0.09 0.38 0.90 -0.75 4.56 4.99 1bd7B1 TYR 45 HB2 0.05 -0.07 -0.01 -0.04 3.06 2.98 1bd7B1 TYR 45 HB3 0.01 0.11 -0.17 -0.04 2.98 2.89 1bd7B1 TYR 45 HD2 0.02 0.00 -0.46 -0.04 7.15 6.68 1bd7B1 TYR 45 HE2 0.04 0.01 -0.21 -0.04 6.85 6.65 1bd7B1 GLU 46 H 0.01 0.53 0.18 -0.55 8.60 8.78 1bd7B1 GLU 46 HA 0.36 0.18 0.41 -0.75 4.29 4.48 1bd7B1 GLU 46 HB2 0.10 0.10 0.21 -0.04 2.09 2.46 1bd7B1 GLU 46 HB3 0.07 -0.24 0.30 -0.04 1.99 2.09 1bd7B1 GLU 46 HG2 0.15 -0.02 -0.07 -0.04 2.34 2.36 1bd7B1 GLU 46 HG3 0.23 0.09 0.07 -0.04 2.34 2.69 1bd7B1 GLN 47 H 0.14 0.46 -0.02 -0.55 8.47 8.50 1bd7B1 GLN 47 HA 0.09 0.13 0.94 -0.75 4.36 4.77 1bd7B1 GLN 47 HB2 0.05 0.15 -0.10 -0.04 2.15 2.21 1bd7B1 GLN 47 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 1bd7B1 GLN 47 HG2 0.06 0.03 -0.06 -0.04 2.40 2.38 1bd7B1 GLN 47 HG3 0.08 -0.11 -0.29 -0.04 2.39 2.03 1bd7B1 GLN 47 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1bd7B1 GLN 47 HE22 0.04 0.01 -0.03 -0.04 7.69 7.68 1bd7B1 ALA 48 H 0.04 0.07 0.14 -0.55 8.40 8.10 1bd7B1 ALA 48 HA 0.04 0.15 0.37 -0.75 4.34 4.14 1bd7B1 ALA 48 HB3 0.02 0.00 0.17 -0.04 1.41 1.56 1bd7B1 ASN 49 H -0.00 0.64 0.37 -0.55 8.53 9.00 1bd7B1 ASN 49 HA -0.04 -0.03 0.38 -0.75 4.76 4.32 1bd7B1 ASN 49 HB2 -0.03 0.10 -0.28 -0.04 2.88 2.63 1bd7B1 ASN 49 HB3 -0.05 0.02 0.20 -0.04 2.79 2.92 1bd7B1 ASN 49 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.98 1bd7B1 ASN 49 HD22 -0.03 0.04 0.07 -0.04 7.74 7.78 1bd7B1 CYS 50 H -0.09 0.07 -0.20 -0.55 8.50 7.74 1bd7B1 CYS 50 HA -0.60 0.02 0.16 -0.75 4.58 3.41 1bd7B1 CYS 50 HB2 -0.32 0.12 -0.08 -0.04 2.97 2.66 1bd7B1 CYS 50 HB3 -1.03 0.02 0.04 -0.04 2.97 1.96 1bd7B1 LYS 51 H -0.11 0.32 -0.18 -0.55 8.42 7.90 1bd7B1 LYS 51 HA -0.08 0.21 0.76 -0.75 4.32 4.47 1bd7B1 LYS 51 HB2 -0.02 -0.08 0.03 -0.04 1.87 1.76 1bd7B1 LYS 51 HB3 -0.07 0.11 -0.22 -0.04 1.79 1.57 1bd7B1 LYS 51 HG2 -0.03 0.29 -0.20 -0.04 1.46 1.48 1bd7B1 LYS 51 HG3 0.00 -0.13 -0.23 -0.04 1.46 1.07 1bd7B1 LYS 51 HD2 -0.01 -0.06 -0.07 -0.04 1.69 1.50 1bd7B1 LYS 51 HD3 -0.03 0.05 -0.10 -0.04 1.68 1.55 1bd7B1 LYS 51 HE2 -0.01 0.21 -0.07 -0.04 2.99 3.08 1bd7B1 LYS 51 HE3 0.00 -0.10 -0.06 -0.04 2.99 2.79 1bd7B1 GLY 52 H 0.05 0.19 0.13 -0.55 8.43 8.26 1bd7B1 GLY 52 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 1bd7B1 GLY 52 HA3 0.07 0.04 0.81 -0.51 4.01 4.42 1bd7B1 GLU 53 H 0.01 0.07 0.21 -0.55 8.60 8.34 1bd7B1 GLU 53 HA -0.09 0.11 0.54 -0.75 4.29 4.10 1bd7B1 GLU 53 HB2 0.00 -0.06 0.20 -0.04 2.09 2.19 1bd7B1 GLU 53 HB3 -0.27 0.01 0.10 -0.04 1.99 1.80 1bd7B1 GLU 53 HG2 -0.22 0.15 -0.01 -0.04 2.34 2.22 1bd7B1 GLU 53 HG3 -0.05 -0.01 0.13 -0.04 2.34 2.36 1bd7B1 GLN 54 H -0.25 0.20 0.31 -0.55 8.47 8.18 1bd7B1 GLN 54 HA -0.58 0.30 0.87 -0.75 4.36 4.20 1bd7B1 GLN 54 HB2 -0.19 0.16 0.11 -0.04 2.15 2.19 1bd7B1 GLN 54 HB3 -0.29 -0.07 -0.02 -0.04 2.02 1.60 1bd7B1 GLN 54 HG2 -0.10 0.01 -0.08 -0.04 2.40 2.18 1bd7B1 GLN 54 HG3 0.03 0.09 0.05 -0.04 2.39 2.51 1bd7B1 GLN 54 HE21 0.26 0.32 0.16 -0.04 6.97 7.66 1bd7B1 GLN 54 HE22 0.21 0.01 0.15 -0.04 7.69 8.02 1bd7B1 PHE 55 H -0.32 0.57 0.22 -0.55 8.34 8.26 1bd7B1 PHE 55 HA -0.15 0.16 0.80 -0.75 4.62 4.67 1bd7B1 PHE 55 HB2 -0.35 -0.13 0.03 -0.04 3.15 2.65 1bd7B1 PHE 55 HB3 -0.28 0.11 0.03 -0.04 3.06 2.87 1bd7B1 PHE 55 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.15 1bd7B1 PHE 55 HE2 0.17 -0.03 -0.13 -0.04 7.38 7.35 1bd7B1 PHE 55 HZ 0.21 -0.01 -0.07 -0.04 7.32 7.40 1bd7B1 VAL 56 H -0.09 0.18 0.08 -0.55 8.24 7.86 1bd7B1 VAL 56 HA -0.05 0.15 0.86 -0.75 4.13 4.34 1bd7B1 VAL 56 HB -0.03 0.01 0.07 -0.04 2.12 2.13 1bd7B1 VAL 56 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 1bd7B1 VAL 56 HG23 -0.08 -0.00 -0.11 -0.04 0.95 0.72 1bd7B1 PHE 57 H 0.19 0.81 0.33 -0.55 8.34 9.12 1bd7B1 PHE 57 HA -0.07 0.19 0.89 -0.75 4.62 4.88 1bd7B1 PHE 57 HB2 -0.00 -0.06 0.05 -0.04 3.15 3.09 1bd7B1 PHE 57 HB3 -0.21 0.02 -0.14 -0.04 3.06 2.69 1bd7B1 PHE 57 HD2 -0.89 0.01 -0.19 -0.04 7.28 6.18 1bd7B1 PHE 57 HE2 -0.53 -0.02 -0.15 -0.04 7.38 6.64 1bd7B1 PHE 57 HZ -1.59 0.03 -0.18 -0.04 7.32 5.53 1bd7B1 GLU 58 H 0.42 0.23 0.06 -0.55 8.60 8.76 1bd7B1 GLU 58 HA 0.20 0.08 0.86 -0.75 4.29 4.67 1bd7B1 GLU 58 HB2 0.18 0.05 -0.01 -0.04 2.09 2.27 1bd7B1 GLU 58 HB3 0.12 0.02 0.05 -0.04 1.99 2.14 1bd7B1 GLU 58 HG2 0.08 0.00 0.00 -0.04 2.34 2.39 1bd7B1 GLU 58 HG3 0.11 -0.03 -0.37 -0.04 2.34 2.01 1bd7B1 LYS 59 H 0.14 0.08 0.02 -0.55 8.42 8.10 1bd7B1 LYS 59 HA 0.14 0.14 0.31 -0.75 4.32 4.15 1bd7B1 LYS 59 HB2 0.09 -0.10 0.02 -0.04 1.87 1.83 1bd7B1 LYS 59 HB3 0.07 -0.03 0.11 -0.04 1.79 1.90 1bd7B1 LYS 59 HG2 0.04 -0.05 -0.11 -0.04 1.46 1.31 1bd7B1 LYS 59 HG3 0.06 0.22 -0.04 -0.04 1.46 1.66 1bd7B1 LYS 59 HD2 0.06 0.03 -0.01 -0.04 1.69 1.73 1bd7B1 LYS 59 HD3 0.04 -0.08 -0.01 -0.04 1.68 1.59 1bd7B1 LYS 59 HE2 0.03 -0.06 0.04 -0.04 2.99 2.95 1bd7B1 LYS 59 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 1bd7B1 GLY 60 H 0.15 0.36 0.41 -0.55 8.43 8.80 1bd7B1 GLY 60 HA2 0.02 -0.00 0.32 -0.51 4.01 3.84 1bd7B1 GLY 60 HA3 0.01 0.11 0.55 -0.51 4.01 4.16 1bd7B1 GLU 61 H -0.07 0.20 0.20 -0.55 8.60 8.39 1bd7B1 GLU 61 HA 0.24 0.17 1.00 -0.75 4.29 4.94 1bd7B1 GLU 61 HB2 0.06 -0.00 0.14 -0.04 2.09 2.24 1bd7B1 GLU 61 HB3 0.39 -0.01 -0.04 -0.04 1.99 2.29 1bd7B1 GLU 61 HG2 -0.34 0.03 -0.06 -0.04 2.34 1.94 1bd7B1 GLU 61 HG3 -0.07 -0.06 -0.19 -0.04 2.34 1.99 1bd7B1 TYR 62 H 0.66 0.62 0.25 -0.55 8.29 9.27 1bd7B1 TYR 62 HA 0.25 0.18 0.87 -0.75 4.56 5.11 1bd7B1 TYR 62 HB2 0.39 -0.03 0.20 -0.04 3.06 3.58 1bd7B1 TYR 62 HB3 0.70 0.01 -0.01 -0.04 2.98 3.64 1bd7B1 TYR 62 HD2 0.32 0.06 -0.24 -0.04 7.15 7.25 1bd7B1 TYR 62 HE2 0.17 0.18 -0.08 -0.04 6.85 7.09 1bd7B1 PRO 63 HA -0.59 -0.03 0.46 -0.51 4.44 3.77 1bd7B1 PRO 63 HB2 -0.08 0.03 -0.01 -0.04 2.28 2.18 1bd7B1 PRO 63 HB3 -0.13 -0.01 0.09 -0.04 2.02 1.92 1bd7B1 PRO 63 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 1bd7B1 PRO 63 HG3 0.16 0.02 -0.02 -0.04 2.03 2.15 1bd7B1 PRO 63 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 1bd7B1 PRO 63 HD3 0.11 0.42 -0.06 -0.04 3.65 4.07 1bd7B1 ARG 64 H -0.04 0.18 -0.02 -0.55 8.46 8.03 1bd7B1 ARG 64 HA -0.05 0.34 0.93 -0.75 4.34 4.80 1bd7B1 ARG 64 HB2 -0.22 -0.01 -0.03 -0.04 1.90 1.60 1bd7B1 ARG 64 HB3 -0.27 -0.11 0.05 -0.04 1.80 1.42 1bd7B1 ARG 64 HG2 -0.03 0.04 0.07 -0.04 1.67 1.71 1bd7B1 ARG 64 HG3 -0.09 -0.03 -0.31 -0.04 1.67 1.20 1bd7B1 ARG 64 HD2 -0.15 0.00 -0.04 -0.04 3.22 2.99 1bd7B1 ARG 64 HD3 -0.10 0.01 -0.00 -0.04 3.22 3.09 1bd7B1 TRP 65 H 0.05 0.17 0.17 -0.55 7.97 7.82 1bd7B1 TRP 65 HA -2.15 0.18 0.26 -0.75 4.62 2.16 1bd7B1 TRP 65 HB2 -0.54 0.13 0.05 -0.04 3.23 2.83 1bd7B1 TRP 65 HB3 -0.35 0.11 0.15 -0.04 3.23 3.10 1bd7B1 TRP 65 HD1 -0.18 -0.02 0.12 -0.04 7.22 7.10 1bd7B1 TRP 65 HE1 -0.11 -0.01 0.03 -0.04 10.20 10.07 1bd7B1 TRP 65 HE3 -0.26 0.05 -0.59 -0.04 7.59 6.74 1bd7B1 TRP 65 HZ2 -0.07 -0.03 0.01 -0.04 7.44 7.31 1bd7B1 TRP 65 HZ3 -0.08 0.07 0.13 -0.04 7.13 7.21 1bd7B1 TRP 65 HH2 -0.05 -0.01 0.02 -0.04 7.19 7.11 1bd7B1 ASP 66 H -1.13 0.06 -0.20 -0.55 8.40 6.57 1bd7B1 ASP 66 HA -0.81 0.10 0.32 -0.75 4.63 3.50 1bd7B1 ASP 66 HB2 -0.59 0.05 0.12 -0.04 2.71 2.25 1bd7B1 ASP 66 HB3 -1.39 0.05 0.07 -0.04 2.70 1.39 1bd7B1 SER 67 H -0.43 0.56 -0.52 -0.55 8.46 7.52 1bd7B1 SER 67 HA -0.05 0.11 0.62 -0.75 4.49 4.42 1bd7B1 SER 67 HB2 0.19 0.05 0.16 -0.04 3.95 4.30 1bd7B1 SER 67 HB3 0.01 -0.14 0.09 -0.04 3.93 3.84 1bd7B1 TRP 68 H -0.37 0.25 -0.13 -0.55 7.97 7.17 1bd7B1 TRP 68 HA -0.07 0.20 0.74 -0.75 4.62 4.73 1bd7B1 TRP 68 HB2 -0.51 -0.03 -0.00 -0.04 3.23 2.65 1bd7B1 TRP 68 HB3 -0.09 -0.02 -0.18 -0.04 3.23 2.90 1bd7B1 TRP 68 HD1 -1.22 -0.02 -0.37 -0.04 7.22 5.56 1bd7B1 TRP 68 HE1 -0.22 0.15 -0.17 -0.04 10.20 9.92 1bd7B1 TRP 68 HE3 0.29 -0.08 -0.21 -0.04 7.59 7.55 1bd7B1 TRP 68 HZ2 0.07 0.10 -0.13 -0.04 7.44 7.44 1bd7B1 TRP 68 HZ3 0.14 0.00 -0.32 -0.04 7.13 6.91 1bd7B1 TRP 68 HH2 0.08 -0.01 -0.75 -0.04 7.19 6.47 1bd7B1 THR 69 H -0.47 0.12 0.04 -0.55 8.28 7.43 1bd7B1 THR 69 HA 0.06 0.24 0.55 -0.75 4.39 4.49 1bd7B1 THR 69 HB 0.11 -0.04 0.37 -0.04 4.32 4.72 1bd7B1 THR 69 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1bd7B1 ASP 73 HA 0.18 -0.01 0.25 -0.75 4.63 4.29 1bd7B1 ASP 73 HB2 -0.38 -0.01 -0.03 -0.04 2.71 2.25 1bd7B1 ASP 73 HB3 -0.91 -0.03 -0.03 -0.04 2.70 1.68 1bd7B1 SER 74 H 0.09 0.11 0.13 -0.55 8.46 8.24 1bd7B1 SER 74 HA 0.15 0.02 0.43 -0.75 4.49 4.34 1bd7B1 SER 74 HB2 0.10 0.00 0.15 -0.04 3.95 4.16 1bd7B1 SER 74 HB3 0.12 0.03 -0.01 -0.04 3.93 4.03 1bd7B1 LEU 75 H 0.15 0.16 0.08 -0.55 8.37 8.22 1bd7B1 LEU 75 HA 0.31 0.18 0.61 -0.75 4.35 4.70 1bd7B1 LEU 75 HB2 0.16 0.13 -0.21 -0.04 1.64 1.68 1bd7B1 LEU 75 HB3 0.08 -0.08 0.06 -0.04 1.64 1.66 1bd7B1 LEU 75 HG 0.00 -0.04 -0.26 -0.04 1.64 1.29 1bd7B1 LEU 75 HD13 0.17 0.03 -0.09 -0.04 0.93 1.00 1bd7B1 LEU 75 HD23 -0.48 -0.01 -0.16 -0.04 0.89 0.21 1bd7B1 SER 76 H 0.18 0.53 0.07 -0.55 8.46 8.69 1bd7B1 SER 76 HA 0.06 0.16 1.06 -0.75 4.49 5.02 1bd7B1 SER 76 HB2 0.09 -0.02 -0.31 -0.04 3.95 3.67 1bd7B1 SER 76 HB3 0.05 -0.14 0.06 -0.04 3.93 3.86 1bd7B1 SER 77 H 0.17 0.40 0.14 -0.55 8.46 8.62 1bd7B1 SER 77 HA 0.09 0.17 0.61 -0.75 4.49 4.61 1bd7B1 SER 77 HB2 0.10 0.07 0.16 -0.04 3.95 4.24 1bd7B1 SER 77 HB3 0.06 0.05 -0.06 -0.04 3.93 3.93 1bd7B1 LEU 78 H 0.16 0.55 0.31 -0.55 8.37 8.84 1bd7B1 LEU 78 HA 0.28 0.32 0.89 -0.75 4.35 5.09 1bd7B1 LEU 78 HB2 0.18 -0.04 -0.06 -0.04 1.64 1.67 1bd7B1 LEU 78 HB3 0.53 0.01 -0.14 -0.04 1.64 2.00 1bd7B1 LEU 78 HG 0.01 0.03 -0.31 -0.04 1.64 1.32 1bd7B1 LEU 78 HD13 -0.26 -0.01 -0.20 -0.04 0.93 0.42 1bd7B1 LEU 78 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.62 1bd7B1 ARG 79 H 0.32 0.47 0.23 -0.55 8.46 8.93 1bd7B1 ARG 79 HA -0.01 0.03 0.58 -0.75 4.34 4.19 1bd7B1 ARG 79 HB2 0.08 -0.01 -0.01 -0.04 1.90 1.92 1bd7B1 ARG 79 HB3 0.23 0.00 -0.13 -0.04 1.80 1.86 1bd7B1 ARG 79 HG2 0.02 0.02 -0.18 -0.04 1.67 1.49 1bd7B1 ARG 79 HG3 -0.09 0.07 -0.11 -0.04 1.67 1.51 1bd7B1 ARG 79 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1bd7B1 ARG 79 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.11 1bd7B1 PRO 80 HA -1.59 0.06 0.48 -0.51 4.44 2.88 1bd7B1 PRO 80 HB2 -0.43 0.09 -0.01 -0.04 2.28 1.89 1bd7B1 PRO 80 HB3 -0.77 -0.01 0.09 -0.04 2.02 1.28 1bd7B1 PRO 80 HG2 -0.44 0.07 -0.12 -0.04 2.03 1.49 1bd7B1 PRO 80 HG3 -1.99 0.02 -0.30 -0.04 2.03 -0.27 1bd7B1 PRO 80 HD2 -0.28 0.15 0.08 -0.04 3.68 3.58 1bd7B1 PRO 80 HD3 -0.33 0.11 -0.27 -0.04 3.65 3.12 1bd7B1 ILE 81 H -0.48 0.06 0.09 -0.55 8.25 7.36 1bd7B1 ILE 81 HA -0.16 0.07 0.34 -0.75 4.18 3.68 1bd7B1 ILE 81 HB -0.09 -0.05 -0.03 -0.04 1.89 1.68 1bd7B1 ILE 81 HG12 -0.19 -0.06 0.08 -0.04 1.49 1.29 1bd7B1 ILE 81 HG13 -0.12 -0.01 0.06 -0.04 1.21 1.10 1bd7B1 ILE 81 HG23 -0.11 0.03 -0.09 -0.04 0.93 0.73 1bd7B1 ILE 81 HD13 -0.07 0.04 0.03 -0.04 0.88 0.84 1bd7B1 LYS 82 H -0.08 0.09 0.00 -0.55 8.42 7.88 1bd7B1 LYS 82 HA -0.04 0.23 0.57 -0.75 4.32 4.32 1bd7B1 LYS 82 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.80 1bd7B1 LYS 82 HB3 -0.01 0.10 -0.04 -0.04 1.79 1.79 1bd7B1 LYS 82 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.34 1bd7B1 LYS 82 HG3 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1bd7B1 LYS 82 HD2 -0.01 0.04 -0.22 -0.04 1.69 1.46 1bd7B1 LYS 82 HD3 -0.04 0.11 -0.35 -0.04 1.68 1.36 1bd7B1 LYS 82 HE2 0.01 -0.04 -0.17 -0.04 2.99 2.74 1bd7B1 LYS 82 HE3 -0.00 -0.02 -0.16 -0.04 2.99 2.76