============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 4 1.040 11.234 57.183 61.703 -99.200 -91.000 TRP6 4 1.020 10.721 59.486 61.912 -99.200 -91.000 TYR 11 0.840 7.555 60.275 50.107 -99.200 -91.000 TYR 16 0.840 10.327 68.144 42.443 -99.200 -91.000 PHE 33 1.000 10.806 57.450 51.593 -99.200 -91.000 TRP 36 1.040 15.160 51.688 53.004 -99.200 -91.000 TRP6 36 1.020 16.840 50.472 54.140 -99.200 -91.000 PHE 44 1.000 8.745 54.523 54.462 -99.200 -91.000 PHE 58 1.000 17.403 66.654 44.805 -99.200 -91.000 TYR 59 0.840 18.031 72.398 51.516 -99.200 -91.000 HIS 63 0.900 22.770 71.922 53.727 -99.200 -91.000 PHE 69 1.000 24.564 68.349 51.252 -99.200 -91.000 HIS 78 0.900 23.609 66.394 55.479 -99.200 -91.000 PHE 80 1.000 19.958 66.242 59.587 -99.200 -91.000 HIS 91 0.900 18.936 68.638 54.747 -99.200 -91.000 PHE 92 1.000 18.847 62.815 48.483 -99.200 -91.000 TRP 98 1.040 22.039 64.896 42.485 -99.200 -91.000 TRP6 98 1.020 22.647 63.252 44.041 -99.200 -91.000 TYR 105 0.840 28.468 60.625 42.542 -99.200 -91.000 PHE 108 1.000 16.627 52.378 43.588 -99.200 -91.000 HIS 113 0.900 24.271 55.183 52.396 -99.200 -91.000 PHE 115 1.000 14.559 58.239 51.080 -99.200 -91.000 HIS 117 0.900 22.939 56.981 57.203 -99.200 -91.000 HIS 123 0.900 27.778 55.486 56.740 -99.200 -91.000 TYR 132 0.840 31.693 49.415 52.195 -99.200 -91.000 TYR 135 0.840 27.143 55.759 43.577 -99.200 -91.000 PHE 137 1.000 24.481 51.335 38.156 -99.200 -91.000 TYR 143 0.840 19.162 47.708 45.058 -99.200 -91.000 TYR 157 0.840 11.721 50.754 62.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a85A1 ASN 85 HD21 -0.18 0.07 0.01 -0.04 7.03 6.89 1a85A1 ASN 85 HD22 -0.10 -0.09 0.04 -0.04 7.74 7.56 1a85A1 ASN 85 HA -0.07 0.01 0.23 -0.75 4.76 4.18 1a85A1 ASN 85 HB2 -0.06 -0.06 0.07 -0.04 2.88 2.79 1a85A1 ASN 85 HB3 -0.07 -0.08 0.10 -0.04 2.79 2.70 1a85A1 PRO 86 HA -0.13 -0.01 0.63 -0.51 4.44 4.42 1a85A1 PRO 86 HB2 -0.17 -0.01 0.09 -0.04 2.28 2.15 1a85A1 PRO 86 HB3 -0.18 0.10 0.10 -0.04 2.02 2.00 1a85A1 PRO 86 HG2 -0.10 -0.04 0.09 -0.04 2.03 1.94 1a85A1 PRO 86 HG3 -0.10 -0.00 0.06 -0.04 2.03 1.95 1a85A1 PRO 86 HD2 -0.09 0.09 0.22 -0.04 3.68 3.86 1a85A1 PRO 86 HD3 -0.08 0.13 0.15 -0.04 3.65 3.82 1a85A1 LYS 87 H -0.16 0.16 0.20 -0.55 8.42 8.07 1a85A1 LYS 87 HA -0.12 0.17 0.44 -0.75 4.32 4.06 1a85A1 LYS 87 HB2 -0.32 -0.01 0.11 -0.04 1.87 1.61 1a85A1 LYS 87 HB3 -0.25 0.14 -0.13 -0.04 1.79 1.52 1a85A1 LYS 87 HG2 -0.13 0.06 -0.03 -0.04 1.46 1.31 1a85A1 LYS 87 HG3 -0.08 -0.12 0.02 -0.04 1.46 1.23 1a85A1 LYS 87 HD2 -0.01 -0.14 -0.10 -0.04 1.69 1.40 1a85A1 LYS 87 HD3 0.06 0.21 -0.51 -0.04 1.68 1.40 1a85A1 LYS 87 HE2 0.06 -0.12 0.02 -0.04 2.99 2.91 1a85A1 LYS 87 HE3 -0.34 -0.01 -0.01 -0.04 2.99 2.59 1a85A1 TRP 88 H 0.44 0.22 0.14 -0.55 7.97 8.23 1a85A1 TRP 88 HE1 0.09 0.42 0.10 -0.04 10.20 10.76 1a85A1 TRP 88 HA 0.07 0.02 0.66 -0.75 4.62 4.62 1a85A1 TRP 88 HB2 0.18 0.05 0.19 -0.04 3.23 3.61 1a85A1 TRP 88 HB3 0.05 -0.04 0.15 -0.04 3.23 3.35 1a85A1 TRP 88 HD1 0.17 0.03 0.11 -0.04 7.22 7.49 1a85A1 TRP 88 HE3 0.03 -0.09 0.05 -0.04 7.59 7.54 1a85A1 TRP 88 HZ2 0.08 0.09 -0.05 -0.04 7.44 7.52 1a85A1 TRP 88 HZ3 0.03 -0.02 -0.02 -0.04 7.13 7.09 1a85A1 TRP 88 HH2 0.05 0.32 -0.11 -0.04 7.19 7.41 1a85A1 GLU 89 H 0.28 0.13 0.13 -0.55 8.60 8.59 1a85A1 GLU 89 HA 0.14 0.23 0.76 -0.75 4.29 4.66 1a85A1 GLU 89 HB2 0.10 -0.05 0.02 -0.04 2.09 2.12 1a85A1 GLU 89 HB3 0.07 -0.01 0.16 -0.04 1.99 2.16 1a85A1 GLU 89 HG2 0.07 0.03 -0.01 -0.04 2.34 2.39 1a85A1 GLU 89 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 1a85A1 ARG 90 H 0.24 0.13 -0.15 -0.55 8.46 8.12 1a85A1 ARG 90 HA 0.03 0.14 0.77 -0.75 4.34 4.53 1a85A1 ARG 90 HB2 0.09 -0.05 -0.06 -0.04 1.90 1.85 1a85A1 ARG 90 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.69 1a85A1 ARG 90 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 1a85A1 ARG 90 HG3 0.00 0.03 0.11 -0.04 1.67 1.77 1a85A1 ARG 90 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.18 1a85A1 ARG 90 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.18 1a85A1 THR 91 H -0.05 0.10 0.08 -0.55 8.28 7.87 1a85A1 THR 91 HA -0.17 0.23 0.78 -0.75 4.39 4.47 1a85A1 THR 91 HB -0.13 0.22 -0.01 -0.04 4.32 4.35 1a85A1 THR 91 HG23 -0.01 -0.00 -0.14 -0.04 1.22 1.03 1a85A1 ASN 92 H -0.14 0.03 0.06 -0.55 8.53 7.94 1a85A1 ASN 92 HD21 -0.12 -0.08 -0.30 -0.04 7.03 6.49 1a85A1 ASN 92 HD22 -0.21 0.44 -0.07 -0.04 7.74 7.85 1a85A1 ASN 92 HA -0.29 0.37 0.98 -0.75 4.76 5.07 1a85A1 ASN 92 HB2 -0.13 -0.02 0.09 -0.04 2.88 2.79 1a85A1 ASN 92 HB3 -0.12 -0.06 0.18 -0.04 2.79 2.76 1a85A1 LEU 93 H -0.44 0.77 0.36 -0.55 8.37 8.51 1a85A1 LEU 93 HA -0.30 0.10 0.88 -0.75 4.35 4.28 1a85A1 LEU 93 HB2 -0.43 0.01 0.04 -0.04 1.64 1.22 1a85A1 LEU 93 HB3 -0.52 0.01 0.04 -0.04 1.64 1.13 1a85A1 LEU 93 HG -0.53 0.01 -0.42 -0.04 1.64 0.66 1a85A1 LEU 93 HD13 -1.01 0.01 -0.04 -0.04 0.93 -0.15 1a85A1 LEU 93 HD23 -0.75 0.01 -0.07 -0.04 0.89 0.04 1a85A1 THR 94 H -0.19 0.10 0.22 -0.55 8.28 7.86 1a85A1 THR 94 HA -0.11 0.31 1.09 -0.75 4.39 4.92 1a85A1 THR 94 HB -0.11 0.10 0.10 -0.04 4.32 4.38 1a85A1 THR 94 HG23 -0.10 0.02 -0.05 -0.04 1.22 1.05 1a85A1 TYR 95 H -0.24 0.58 0.34 -0.55 8.29 8.43 1a85A1 TYR 95 HA -0.05 0.25 0.87 -0.75 4.56 4.87 1a85A1 TYR 95 HB2 0.01 0.10 0.04 -0.04 3.06 3.17 1a85A1 TYR 95 HB3 -0.32 0.03 -0.21 -0.04 2.98 2.43 1a85A1 TYR 95 HD2 -0.21 0.01 -0.34 -0.04 7.15 6.57 1a85A1 TYR 95 HE2 -0.04 0.00 -0.22 -0.04 6.85 6.56 1a85A1 ARG 96 H 0.20 0.62 0.26 -0.55 8.46 8.99 1a85A1 ARG 96 HA -0.01 0.18 0.81 -0.75 4.34 4.57 1a85A1 ARG 96 HB2 -0.00 0.00 -0.32 -0.04 1.90 1.54 1a85A1 ARG 96 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.75 1a85A1 ARG 96 HG2 0.04 -0.02 -0.47 -0.04 1.67 1.18 1a85A1 ARG 96 HG3 0.01 0.14 -0.26 -0.04 1.67 1.52 1a85A1 ARG 96 HD2 0.02 0.01 -0.34 -0.04 3.22 2.87 1a85A1 ARG 96 HD3 0.04 -0.03 -0.12 -0.04 3.22 3.07 1a85A1 ILE 97 H 0.06 0.23 0.11 -0.55 8.25 8.11 1a85A1 ILE 97 HA 0.02 0.17 0.92 -0.75 4.18 4.54 1a85A1 ILE 97 HB -0.05 -0.01 0.20 -0.04 1.89 1.99 1a85A1 ILE 97 HG12 0.10 0.03 -0.04 -0.04 1.49 1.53 1a85A1 ILE 97 HG13 0.27 -0.05 -0.10 -0.04 1.21 1.28 1a85A1 ILE 97 HG23 -0.46 -0.01 -0.04 -0.04 0.93 0.37 1a85A1 ILE 97 HD13 0.18 -0.01 -0.04 -0.04 0.88 0.97 1a85A1 ARG 98 H -0.01 0.71 0.31 -0.55 8.46 8.91 1a85A1 ARG 98 HA 0.02 0.08 0.51 -0.75 4.34 4.20 1a85A1 ARG 98 HB2 0.01 -0.02 0.03 -0.04 1.90 1.88 1a85A1 ARG 98 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 1a85A1 ARG 98 HG2 0.06 -0.02 -0.07 -0.04 1.67 1.60 1a85A1 ARG 98 HG3 0.07 0.10 0.03 -0.04 1.67 1.83 1a85A1 ARG 98 HD2 0.12 -0.00 -0.07 -0.04 3.22 3.23 1a85A1 ARG 98 HD3 0.13 -0.01 -0.13 -0.04 3.22 3.17 1a85A1 ASN 99 H -0.11 0.21 0.10 -0.55 8.53 8.19 1a85A1 ASN 99 HD21 -0.14 0.24 0.08 -0.04 7.03 7.16 1a85A1 ASN 99 HD22 0.07 -0.00 0.05 -0.04 7.74 7.82 1a85A1 ASN 99 HA 0.04 0.15 0.31 -0.75 4.76 4.51 1a85A1 ASN 99 HB2 0.06 -0.04 0.26 -0.04 2.88 3.12 1a85A1 ASN 99 HB3 0.05 0.12 0.16 -0.04 2.79 3.08 1a85A1 TYR 100 H 0.13 0.19 0.16 -0.55 8.29 8.21 1a85A1 TYR 100 HA -0.20 0.17 0.82 -0.75 4.56 4.59 1a85A1 TYR 100 HB2 -0.09 0.00 -0.02 -0.04 3.06 2.91 1a85A1 TYR 100 HB3 -0.17 0.07 0.04 -0.04 2.98 2.88 1a85A1 TYR 100 HD2 -0.03 -0.03 -0.08 -0.04 7.15 6.97 1a85A1 TYR 100 HE2 0.02 0.05 -0.04 -0.04 6.85 6.83 1a85A1 THR 101 H -0.61 0.14 0.14 -0.55 8.28 7.40 1a85A1 THR 101 HA -0.34 0.25 0.85 -0.75 4.39 4.39 1a85A1 THR 101 HB -1.27 0.06 0.07 -0.04 4.32 3.15 1a85A1 THR 101 HG23 -0.44 -0.05 0.06 -0.04 1.22 0.76 1a85A1 PRO 102 HA -0.04 0.10 0.44 -0.51 4.44 4.43 1a85A1 PRO 102 HB2 -0.01 0.04 -0.08 -0.04 2.28 2.19 1a85A1 PRO 102 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1a85A1 PRO 102 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1a85A1 PRO 102 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 1a85A1 PRO 102 HD2 -0.02 0.13 0.24 -0.04 3.68 3.99 1a85A1 PRO 102 HD3 -0.07 0.26 0.26 -0.04 3.65 4.06 1a85A1 GLN 103 H -0.02 0.06 -0.35 -0.55 8.47 7.60 1a85A1 GLN 103 HA 0.01 0.05 0.40 -0.75 4.36 4.07 1a85A1 GLN 103 HB2 0.09 -0.05 0.09 -0.04 2.15 2.24 1a85A1 GLN 103 HB3 0.09 0.06 -0.12 -0.04 2.02 2.01 1a85A1 GLN 103 HG2 0.12 -0.08 0.23 -0.04 2.40 2.63 1a85A1 GLN 103 HG3 0.04 0.01 0.13 -0.04 2.39 2.53 1a85A1 GLN 103 HE21 0.03 0.06 0.02 -0.04 6.97 7.04 1a85A1 GLN 103 HE22 0.02 -0.01 0.04 -0.04 7.69 7.70 1a85A1 LEU 104 H -0.03 0.26 -0.26 -0.55 8.37 7.78 1a85A1 LEU 104 HA 0.00 0.19 0.92 -0.75 4.35 4.71 1a85A1 LEU 104 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.57 1a85A1 LEU 104 HB3 0.01 -0.14 0.00 -0.04 1.64 1.48 1a85A1 LEU 104 HG 0.07 0.06 -0.41 -0.04 1.64 1.33 1a85A1 LEU 104 HD13 0.07 -0.01 -0.25 -0.04 0.93 0.70 1a85A1 LEU 104 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1a85A1 SER 105 H -0.01 0.05 0.13 -0.55 8.46 8.08 1a85A1 SER 105 HA -0.05 0.22 0.46 -0.75 4.49 4.36 1a85A1 SER 105 HB2 -0.04 0.05 0.17 -0.04 3.95 4.09 1a85A1 SER 105 HB3 -0.02 0.12 0.15 -0.04 3.93 4.14 1a85A1 GLU 106 H -0.12 0.23 0.18 -0.55 8.60 8.34 1a85A1 GLU 106 HA -0.14 0.17 0.31 -0.75 4.29 3.87 1a85A1 GLU 106 HB2 -0.23 -0.01 0.12 -0.04 2.09 1.93 1a85A1 GLU 106 HB3 -0.46 0.06 0.05 -0.04 1.99 1.60 1a85A1 GLU 106 HG2 -1.04 0.04 0.01 -0.04 2.34 1.30 1a85A1 GLU 106 HG3 -0.34 -0.01 0.08 -0.04 2.34 2.02 1a85A1 ALA 107 H -0.04 0.09 -0.10 -0.55 8.40 7.80 1a85A1 ALA 107 HA 0.03 0.15 0.37 -0.75 4.34 4.14 1a85A1 ALA 107 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1a85A1 GLU 108 H 0.01 0.05 -0.28 -0.55 8.60 7.83 1a85A1 GLU 108 HA 0.03 0.08 0.36 -0.75 4.29 4.01 1a85A1 GLU 108 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 1a85A1 GLU 108 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1a85A1 GLU 108 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 1a85A1 GLU 108 HG3 0.00 -0.08 0.05 -0.04 2.34 2.27 1a85A1 VAL 109 H 0.05 0.43 -0.31 -0.55 8.24 7.86 1a85A1 VAL 109 HA 0.03 0.02 0.44 -0.75 4.13 3.87 1a85A1 VAL 109 HB 0.28 0.10 0.11 -0.04 2.12 2.57 1a85A1 VAL 109 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 1a85A1 VAL 109 HG23 -0.03 0.02 0.00 -0.04 0.95 0.91 1a85A1 GLU 110 H 0.15 0.57 -0.11 -0.55 8.60 8.66 1a85A1 GLU 110 HA 0.16 0.05 0.44 -0.75 4.29 4.19 1a85A1 GLU 110 HB2 0.12 0.05 0.15 -0.04 2.09 2.36 1a85A1 GLU 110 HB3 0.15 -0.03 0.03 -0.04 1.99 2.11 1a85A1 GLU 110 HG2 0.29 -0.04 -0.00 -0.04 2.34 2.54 1a85A1 GLU 110 HG3 0.31 0.41 0.16 -0.04 2.34 3.18 1a85A1 ARG 111 H 0.08 0.59 -0.10 -0.55 8.46 8.47 1a85A1 ARG 111 HA 0.08 0.03 0.50 -0.75 4.34 4.20 1a85A1 ARG 111 HB2 0.04 0.02 0.07 -0.04 1.90 1.99 1a85A1 ARG 111 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 1a85A1 ARG 111 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 1a85A1 ARG 111 HG3 -0.01 -0.00 -0.16 -0.04 1.67 1.46 1a85A1 ARG 111 HD2 -0.01 0.00 0.00 -0.04 3.22 3.18 1a85A1 ARG 111 HD3 0.04 -0.06 0.13 -0.04 3.22 3.30 1a85A1 ALA 112 H 0.07 0.61 -0.19 -0.55 8.40 8.33 1a85A1 ALA 112 HA 0.11 -0.01 0.44 -0.75 4.34 4.12 1a85A1 ALA 112 HB3 0.07 0.02 0.04 -0.04 1.41 1.51 1a85A1 ILE 113 H 0.08 0.49 -0.26 -0.55 8.25 8.01 1a85A1 ILE 113 HA 0.09 0.01 0.15 -0.75 4.18 3.68 1a85A1 ILE 113 HB 0.15 0.06 0.09 -0.04 1.89 2.15 1a85A1 ILE 113 HG12 0.02 0.42 0.09 -0.04 1.49 1.98 1a85A1 ILE 113 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.10 1a85A1 ILE 113 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.74 1a85A1 ILE 113 HD13 -0.17 -0.04 -0.10 -0.04 0.88 0.53 1a85A1 LYS 114 H 0.16 0.53 -0.16 -0.55 8.42 8.40 1a85A1 LYS 114 HA 0.24 0.02 0.42 -0.75 4.32 4.25 1a85A1 LYS 114 HB2 0.19 0.11 0.17 -0.04 1.87 2.29 1a85A1 LYS 114 HB3 0.13 0.02 0.21 -0.04 1.79 2.11 1a85A1 LYS 114 HG2 0.15 -0.02 -0.12 -0.04 1.46 1.43 1a85A1 LYS 114 HG3 0.19 -0.01 0.05 -0.04 1.46 1.64 1a85A1 LYS 114 HD2 0.11 0.00 0.00 -0.04 1.69 1.76 1a85A1 LYS 114 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 1a85A1 LYS 114 HE2 0.12 0.00 0.01 -0.04 2.99 3.08 1a85A1 LYS 114 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1a85A1 ASP 115 H 0.14 0.63 -0.10 -0.55 8.40 8.52 1a85A1 ASP 115 HA 0.14 -0.01 0.28 -0.75 4.63 4.29 1a85A1 ASP 115 HB2 0.04 0.16 0.16 -0.04 2.71 3.03 1a85A1 ASP 115 HB3 -0.03 -0.03 0.06 -0.04 2.70 2.65 1a85A1 ALA 116 H 0.27 0.50 -0.23 -0.55 8.40 8.40 1a85A1 ALA 116 HA 0.15 0.00 0.31 -0.75 4.34 4.04 1a85A1 ALA 116 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 1a85A1 PHE 117 H 0.17 0.49 -0.19 -0.55 8.34 8.26 1a85A1 PHE 117 HA -0.04 0.07 0.43 -0.75 4.62 4.33 1a85A1 PHE 117 HB2 -0.22 0.17 0.15 -0.04 3.15 3.20 1a85A1 PHE 117 HB3 -0.52 -0.06 -0.07 -0.04 3.06 2.38 1a85A1 PHE 117 HD2 -1.22 0.01 -0.10 -0.04 7.28 5.93 1a85A1 PHE 117 HE2 -1.31 -0.00 -0.13 -0.04 7.38 5.89 1a85A1 PHE 117 HZ -1.03 0.03 -0.12 -0.04 7.32 6.16 1a85A1 GLU 118 H 0.24 0.55 -0.06 -0.55 8.60 8.77 1a85A1 GLU 118 HA 0.22 0.01 0.44 -0.75 4.29 4.21 1a85A1 GLU 118 HB2 0.15 0.15 0.12 -0.04 2.09 2.48 1a85A1 GLU 118 HB3 0.12 -0.04 -0.02 -0.04 1.99 2.02 1a85A1 GLU 118 HG2 0.17 0.31 0.00 -0.04 2.34 2.78 1a85A1 GLU 118 HG3 0.12 -0.08 -0.06 -0.04 2.34 2.28 1a85A1 LEU 119 H 0.16 0.47 -0.28 -0.55 8.37 8.17 1a85A1 LEU 119 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 1a85A1 LEU 119 HB2 -0.20 0.34 0.10 -0.04 1.64 1.83 1a85A1 LEU 119 HB3 -0.49 -0.08 -0.14 -0.04 1.64 0.89 1a85A1 LEU 119 HG 0.26 0.15 0.01 -0.04 1.64 2.02 1a85A1 LEU 119 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 1a85A1 LEU 119 HD23 0.23 -0.04 -0.14 -0.04 0.89 0.90 1a85A1 TRP 120 H 0.21 0.34 -0.27 -0.55 7.97 7.70 1a85A1 TRP 120 HE1 -0.00 0.26 0.04 -0.04 10.20 10.46 1a85A1 TRP 120 HA 0.13 0.02 0.52 -0.75 4.62 4.53 1a85A1 TRP 120 HB2 0.22 0.13 0.06 -0.04 3.23 3.59 1a85A1 TRP 120 HB3 0.22 -0.03 -0.03 -0.04 3.23 3.35 1a85A1 TRP 120 HD1 0.07 0.13 0.03 -0.04 7.22 7.40 1a85A1 TRP 120 HE3 0.12 -0.01 -0.02 -0.04 7.59 7.63 1a85A1 TRP 120 HZ2 -0.06 0.11 -0.05 -0.04 7.44 7.40 1a85A1 TRP 120 HZ3 0.07 0.02 -0.05 -0.04 7.13 7.13 1a85A1 TRP 120 HH2 -0.01 -0.08 -0.04 -0.04 7.19 7.02 1a85A1 SER 121 H 0.44 0.51 -0.13 -0.55 8.46 8.73 1a85A1 SER 121 HA 0.27 0.07 0.46 -0.75 4.49 4.54 1a85A1 SER 121 HB2 0.40 0.06 0.14 -0.04 3.95 4.52 1a85A1 SER 121 HB3 0.20 0.01 0.11 -0.04 3.93 4.21 1a85A1 VAL 122 H 0.14 0.59 -0.10 -0.55 8.24 8.32 1a85A1 VAL 122 HA 0.07 0.09 0.50 -0.75 4.13 4.04 1a85A1 VAL 122 HB 0.04 -0.06 0.13 -0.04 2.12 2.18 1a85A1 VAL 122 HG13 0.06 0.03 0.03 -0.04 0.97 1.05 1a85A1 VAL 122 HG23 0.03 0.04 -0.04 -0.04 0.95 0.93 1a85A1 ALA 123 H 0.14 0.31 -0.58 -0.55 8.40 7.73 1a85A1 ALA 123 HA 0.07 0.14 0.87 -0.75 4.34 4.67 1a85A1 ALA 123 HB3 0.11 -0.01 0.09 -0.04 1.41 1.56 1a85A1 SER 124 H 0.11 0.45 -0.10 -0.55 8.46 8.37 1a85A1 SER 124 HA 0.10 -0.10 0.79 -0.75 4.49 4.53 1a85A1 SER 124 HB2 0.02 -0.08 0.19 -0.04 3.95 4.04 1a85A1 SER 124 HB3 0.18 0.06 -0.19 -0.04 3.93 3.94 1a85A1 PRO 125 HA -0.01 0.24 0.79 -0.51 4.44 4.95 1a85A1 PRO 125 HB2 -0.01 0.05 0.14 -0.04 2.28 2.41 1a85A1 PRO 125 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1a85A1 PRO 125 HG2 -0.02 0.16 0.01 -0.04 2.03 2.14 1a85A1 PRO 125 HG3 0.09 0.01 0.08 -0.04 2.03 2.16 1a85A1 PRO 125 HD2 0.04 0.22 0.27 -0.04 3.68 4.17 1a85A1 PRO 125 HD3 0.09 -0.36 0.19 -0.04 3.65 3.52 1a85A1 LEU 126 H -0.11 0.00 -0.32 -0.55 8.37 7.40 1a85A1 LEU 126 HA -0.33 0.17 0.58 -0.75 4.35 4.01 1a85A1 LEU 126 HB2 -0.23 -0.03 -0.04 -0.04 1.64 1.30 1a85A1 LEU 126 HB3 -0.91 0.06 -0.05 -0.04 1.64 0.71 1a85A1 LEU 126 HG -0.42 -0.17 0.04 -0.04 1.64 1.05 1a85A1 LEU 126 HD13 -0.37 0.02 -0.02 -0.04 0.93 0.52 1a85A1 LEU 126 HD23 -0.48 0.01 0.04 -0.04 0.89 0.41 1a85A1 ILE 127 H -0.50 0.75 0.33 -0.55 8.25 8.28 1a85A1 ILE 127 HA -0.18 0.14 0.86 -0.75 4.18 4.24 1a85A1 ILE 127 HB -0.18 -0.09 0.08 -0.04 1.89 1.66 1a85A1 ILE 127 HG12 -0.06 0.03 -0.10 -0.04 1.49 1.31 1a85A1 ILE 127 HG13 -0.13 0.10 -0.46 -0.04 1.21 0.68 1a85A1 ILE 127 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.74 1a85A1 ILE 127 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.69 1a85A1 PHE 128 H 0.03 0.17 0.14 -0.55 8.34 8.13 1a85A1 PHE 128 HA -0.22 0.40 1.07 -0.75 4.62 5.12 1a85A1 PHE 128 HB2 -0.20 -0.05 0.04 -0.04 3.15 2.90 1a85A1 PHE 128 HB3 -0.55 -0.00 -0.07 -0.04 3.06 2.39 1a85A1 PHE 128 HD2 -0.30 0.00 -0.13 -0.04 7.28 6.81 1a85A1 PHE 128 HE2 -0.06 0.03 -0.15 -0.04 7.38 7.16 1a85A1 PHE 128 HZ -0.02 0.03 -0.12 -0.04 7.32 7.16 1a85A1 THR 129 H -0.03 0.69 0.33 -0.55 8.28 8.73 1a85A1 THR 129 HA -0.04 0.15 1.00 -0.75 4.39 4.74 1a85A1 THR 129 HB -0.11 -0.03 0.01 -0.04 4.32 4.15 1a85A1 THR 129 HG23 -0.09 0.03 -0.10 -0.04 1.22 1.02 1a85A1 ARG 130 H -0.21 0.12 0.12 -0.55 8.46 7.94 1a85A1 ARG 130 HA -1.17 0.19 0.70 -0.75 4.34 3.31 1a85A1 ARG 130 HB2 -0.63 -0.01 0.05 -0.04 1.90 1.27 1a85A1 ARG 130 HB3 -0.21 -0.04 0.13 -0.04 1.80 1.64 1a85A1 ARG 130 HG2 -0.20 0.02 -0.31 -0.04 1.67 1.13 1a85A1 ARG 130 HG3 -0.40 0.02 0.00 -0.04 1.67 1.25 1a85A1 ARG 130 HD2 0.09 -0.02 -0.03 -0.04 3.22 3.22 1a85A1 ARG 130 HD3 -0.02 -0.03 -0.05 -0.04 3.22 3.09 1a85A1 ILE 131 H -0.34 0.73 0.43 -0.55 8.25 8.52 1a85A1 ILE 131 HA -0.11 0.14 0.78 -0.75 4.18 4.24 1a85A1 ILE 131 HB -0.06 0.00 0.13 -0.04 1.89 1.92 1a85A1 ILE 131 HG12 -0.10 0.09 -0.13 -0.04 1.49 1.31 1a85A1 ILE 131 HG13 -0.05 -0.02 -0.37 -0.04 1.21 0.73 1a85A1 ILE 131 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.69 1a85A1 ILE 131 HD13 -0.04 -0.02 -0.39 -0.04 0.88 0.39 1a85A1 SER 132 H -0.04 0.15 0.11 -0.55 8.46 8.13 1a85A1 SER 132 HA -0.00 0.15 0.76 -0.75 4.49 4.64 1a85A1 SER 132 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 1a85A1 SER 132 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 1a85A1 GLN 133 H -0.01 0.20 -0.03 -0.55 8.47 8.08 1a85A1 GLN 133 HA 0.02 0.16 0.46 -0.75 4.36 4.24 1a85A1 GLN 133 HB2 0.01 -0.08 -0.24 -0.04 2.15 1.79 1a85A1 GLN 133 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.93 1a85A1 GLN 133 HG2 0.02 -0.04 0.03 -0.04 2.40 2.37 1a85A1 GLN 133 HG3 0.03 0.05 0.17 -0.04 2.39 2.59 1a85A1 GLN 133 HE21 0.05 -0.09 0.05 -0.04 6.97 6.93 1a85A1 GLN 133 HE22 0.05 0.09 0.15 -0.04 7.69 7.93 1a85A1 GLY 134 H 0.02 0.15 0.08 -0.55 8.43 8.13 1a85A1 GLY 134 HA2 0.01 -0.00 0.26 -0.51 4.01 3.76 1a85A1 GLY 134 HA3 -0.00 0.22 0.81 -0.51 4.01 4.53 1a85A1 GLU 135 H 0.01 0.12 0.10 -0.55 8.60 8.27 1a85A1 GLU 135 HA 0.03 0.13 0.72 -0.75 4.29 4.41 1a85A1 GLU 135 HB2 0.01 -0.04 0.15 -0.04 2.09 2.17 1a85A1 GLU 135 HB3 0.03 0.09 -0.02 -0.04 1.99 2.05 1a85A1 GLU 135 HG2 0.02 -0.07 0.00 -0.04 2.34 2.25 1a85A1 GLU 135 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1a85A1 ALA 136 H 0.04 0.23 0.04 -0.55 8.40 8.16 1a85A1 ALA 136 HA -0.02 0.11 0.60 -0.75 4.34 4.28 1a85A1 ALA 136 HB3 0.01 0.01 -0.42 -0.04 1.41 0.98 1a85A1 ASP 137 H -0.05 0.07 0.05 -0.55 8.40 7.92 1a85A1 ASP 137 HA 0.07 0.08 0.52 -0.75 4.63 4.54 1a85A1 ASP 137 HB2 -0.28 0.10 0.24 -0.04 2.71 2.72 1a85A1 ASP 137 HB3 -0.48 0.10 0.04 -0.04 2.70 2.31 1a85A1 ILE 138 H 0.01 0.36 0.02 -0.55 8.25 8.09 1a85A1 ILE 138 HA 0.20 0.30 0.80 -0.75 4.18 4.73 1a85A1 ILE 138 HB 0.08 -0.11 0.16 -0.04 1.89 1.98 1a85A1 ILE 138 HG12 0.31 0.21 -0.13 -0.04 1.49 1.84 1a85A1 ILE 138 HG13 -0.11 -0.15 -0.24 -0.04 1.21 0.67 1a85A1 ILE 138 HG23 0.19 0.05 -0.13 -0.04 0.93 1.01 1a85A1 ILE 138 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.73 1a85A1 ASN 139 H 0.18 0.32 0.11 -0.55 8.53 8.59 1a85A1 ASN 139 HD21 0.08 -0.06 -0.03 -0.04 7.03 6.98 1a85A1 ASN 139 HD22 0.12 0.14 -0.04 -0.04 7.74 7.93 1a85A1 ASN 139 HA 0.14 0.11 0.95 -0.75 4.76 5.21 1a85A1 ASN 139 HB2 0.19 0.04 0.10 -0.04 2.88 3.17 1a85A1 ASN 139 HB3 0.17 -0.02 -0.07 -0.04 2.79 2.83 1a85A1 ILE 140 H 0.14 0.84 0.47 -0.55 8.25 9.14 1a85A1 ILE 140 HA 0.22 0.43 1.16 -0.75 4.18 5.23 1a85A1 ILE 140 HB 0.11 -0.08 0.12 -0.04 1.89 2.00 1a85A1 ILE 140 HG12 0.40 -0.00 -0.10 -0.04 1.49 1.74 1a85A1 ILE 140 HG13 0.25 0.04 -0.49 -0.04 1.21 0.97 1a85A1 ILE 140 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.70 1a85A1 ILE 140 HD13 0.20 -0.01 -0.18 -0.04 0.88 0.84 1a85A1 ALA 141 H 0.08 0.68 0.38 -0.55 8.40 8.99 1a85A1 ALA 141 HA -0.18 0.03 0.82 -0.75 4.34 4.25 1a85A1 ALA 141 HB3 -0.55 0.04 -0.14 -0.04 1.41 0.72 1a85A1 PHE 142 H -0.08 0.16 0.05 -0.55 8.34 7.92 1a85A1 PHE 142 HA -0.13 0.24 0.80 -0.75 4.62 4.77 1a85A1 PHE 142 HB2 -0.14 0.02 -0.00 -0.04 3.15 2.98 1a85A1 PHE 142 HB3 -0.08 0.02 -0.05 -0.04 3.06 2.91 1a85A1 PHE 142 HD2 -0.32 0.08 -0.27 -0.04 7.28 6.73 1a85A1 PHE 142 HE2 -0.98 0.04 -0.08 -0.04 7.38 6.32 1a85A1 PHE 142 HZ -0.70 -0.02 -0.06 -0.04 7.32 6.50 1a85A1 TYR 143 H 0.01 0.69 0.27 -0.55 8.29 8.71 1a85A1 TYR 143 HA 0.08 0.20 0.90 -0.75 4.56 4.98 1a85A1 TYR 143 HB2 -0.34 0.02 -0.12 -0.04 3.06 2.58 1a85A1 TYR 143 HB3 -0.08 0.05 -0.09 -0.04 2.98 2.82 1a85A1 TYR 143 HD2 -0.31 0.01 -0.05 -0.04 7.15 6.77 1a85A1 TYR 143 HE2 -0.32 0.02 -0.10 -0.04 6.85 6.41 1a85A1 GLN 144 H 0.29 0.24 0.09 -0.55 8.47 8.55 1a85A1 GLN 144 HA 0.24 0.03 0.85 -0.75 4.36 4.72 1a85A1 GLN 144 HB2 0.17 0.05 0.10 -0.04 2.15 2.43 1a85A1 GLN 144 HB3 0.15 0.03 -0.04 -0.04 2.02 2.11 1a85A1 GLN 144 HG2 0.15 -0.08 -0.15 -0.04 2.40 2.28 1a85A1 GLN 144 HG3 0.14 0.05 -0.11 -0.04 2.39 2.43 1a85A1 GLN 144 HE21 0.07 0.02 -0.05 -0.04 6.97 6.97 1a85A1 GLN 144 HE22 0.09 0.03 -0.11 -0.04 7.69 7.65 1a85A1 ARG 145 H 0.27 0.04 0.05 -0.55 8.46 8.27 1a85A1 ARG 145 HA 0.23 0.21 0.27 -0.75 4.34 4.31 1a85A1 ARG 145 HB2 0.12 0.04 -0.01 -0.04 1.90 2.01 1a85A1 ARG 145 HB3 0.10 0.07 0.13 -0.04 1.80 2.06 1a85A1 ARG 145 HG2 0.14 -0.15 -0.02 -0.04 1.67 1.60 1a85A1 ARG 145 HG3 0.09 0.05 -0.04 -0.04 1.67 1.73 1a85A1 ARG 145 HD2 0.08 0.06 -0.02 -0.04 3.22 3.30 1a85A1 ARG 145 HD3 0.13 0.07 -0.09 -0.04 3.22 3.30 1a85A1 ASP 146 H 0.09 0.11 0.17 -0.55 8.40 8.22 1a85A1 ASP 146 HA -0.03 -0.00 0.62 -0.75 4.63 4.46 1a85A1 ASP 146 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 1a85A1 ASP 146 HB3 -0.03 -0.07 -0.00 -0.04 2.70 2.55 1a85A1 HIS 147 H -0.36 0.03 0.05 -0.55 8.41 7.58 1a85A1 HIS 147 HA -0.15 0.23 0.89 -0.75 4.63 4.85 1a85A1 HIS 147 HB2 -0.70 0.00 0.07 -0.04 3.26 2.60 1a85A1 HIS 147 HB3 -0.06 0.14 -0.36 -0.04 3.20 2.88 1a85A1 HIS 147 HD2 -0.17 0.01 -0.10 -0.04 6.97 6.67 1a85A1 HIS 147 HE1 -0.98 0.13 -0.09 -0.04 7.75 6.77 1a85A1 GLY 148 H -0.14 0.07 -0.02 -0.55 8.43 7.80 1a85A1 GLY 148 HA2 -0.10 0.04 0.32 -0.51 4.01 3.76 1a85A1 GLY 148 HA3 -0.11 0.19 0.23 -0.51 4.01 3.82 1a85A1 ASP 149 H -0.30 -0.03 -0.28 -0.55 8.40 7.24 1a85A1 ASP 149 HA -0.06 0.30 0.94 -0.75 4.63 5.05 1a85A1 ASP 149 HB2 0.05 0.05 0.08 -0.04 2.71 2.85 1a85A1 ASP 149 HB3 0.05 0.07 -0.12 -0.04 2.70 2.66 1a85A1 ASN 150 H -0.14 -0.04 -0.12 -0.55 8.53 7.69 1a85A1 ASN 150 HD21 -0.03 -0.02 -0.07 -0.04 7.03 6.86 1a85A1 ASN 150 HD22 -0.03 0.06 -0.10 -0.04 7.74 7.63 1a85A1 ASN 150 HA -0.08 -0.03 0.26 -0.75 4.76 4.16 1a85A1 ASN 150 HB2 -0.04 0.36 -0.36 -0.04 2.88 2.79 1a85A1 ASN 150 HB3 -0.05 0.00 0.15 -0.04 2.79 2.86 1a85A1 SER 151 H -0.18 -0.08 -0.68 -0.55 8.46 6.98 1a85A1 SER 151 HA -0.08 0.20 0.67 -0.75 4.49 4.53 1a85A1 SER 151 HB2 -0.25 -0.06 -0.00 -0.04 3.95 3.60 1a85A1 SER 151 HB3 -0.18 0.03 0.02 -0.04 3.93 3.76 1a85A1 PRO 152 HA -0.06 0.17 0.53 -0.51 4.44 4.57 1a85A1 PRO 152 HB2 0.05 0.11 -0.12 -0.04 2.28 2.28 1a85A1 PRO 152 HB3 -0.03 -0.16 -0.06 -0.04 2.02 1.73 1a85A1 PRO 152 HG2 0.02 0.09 -0.02 -0.04 2.03 2.08 1a85A1 PRO 152 HG3 -0.01 0.01 -0.03 -0.04 2.03 1.97 1a85A1 PRO 152 HD2 -0.04 0.20 -0.01 -0.04 3.68 3.80 1a85A1 PRO 152 HD3 -0.07 -0.01 -0.26 -0.04 3.65 3.28 1a85A1 PHE 153 H 0.20 0.43 0.12 -0.55 8.34 8.53 1a85A1 PHE 153 HA 0.12 0.18 0.62 -0.75 4.62 4.78 1a85A1 PHE 153 HB2 0.14 -0.12 -0.00 -0.04 3.15 3.13 1a85A1 PHE 153 HB3 0.08 -0.09 0.08 -0.04 3.06 3.08 1a85A1 PHE 153 HD2 -0.02 0.02 -0.24 -0.04 7.28 6.99 1a85A1 PHE 153 HE2 -0.33 -0.05 -0.31 -0.04 7.38 6.65 1a85A1 PHE 153 HZ -0.50 0.13 -0.39 -0.04 7.32 6.52 1a85A1 ASP 154 H 0.26 0.25 0.10 -0.55 8.40 8.45 1a85A1 ASP 154 HA 0.11 0.18 0.77 -0.75 4.63 4.93 1a85A1 ASP 154 HB2 0.06 -0.00 0.08 -0.04 2.71 2.81 1a85A1 ASP 154 HB3 0.10 0.03 -0.21 -0.04 2.70 2.57 1a85A1 GLY 155 H 0.12 -0.10 0.01 -0.55 8.43 7.91 1a85A1 GLY 155 HA2 0.05 -0.08 0.33 -0.51 4.01 3.80 1a85A1 GLY 155 HA3 0.04 0.19 0.64 -0.51 4.01 4.37 1a85A1 PRO 156 HA -0.06 -0.05 0.24 -0.51 4.44 4.06 1a85A1 PRO 156 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 1a85A1 PRO 156 HB3 -0.04 -0.02 0.12 -0.04 2.02 2.04 1a85A1 PRO 156 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 1a85A1 PRO 156 HG3 -0.02 0.23 0.14 -0.04 2.03 2.34 1a85A1 PRO 156 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1a85A1 PRO 156 HD3 0.02 0.02 0.22 -0.04 3.65 3.86 1a85A1 ASN 157 H -0.06 -0.02 0.11 -0.55 8.53 8.01 1a85A1 ASN 157 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 1a85A1 ASN 157 HD22 -0.00 0.13 -0.28 -0.04 7.74 7.55 1a85A1 ASN 157 HA -0.07 -0.02 0.23 -0.75 4.76 4.15 1a85A1 ASN 157 HB2 0.00 0.22 -0.09 -0.04 2.88 2.98 1a85A1 ASN 157 HB3 0.03 -0.13 0.17 -0.04 2.79 2.82 1a85A1 GLY 158 H -0.03 0.03 0.12 -0.55 8.43 8.01 1a85A1 GLY 158 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1a85A1 GLY 158 HA3 -0.01 0.09 0.35 -0.51 4.01 3.93 1a85A1 ILE 159 H 0.02 0.13 0.17 -0.55 8.25 8.02 1a85A1 ILE 159 HA 0.01 0.06 0.63 -0.75 4.18 4.12 1a85A1 ILE 159 HB 0.17 -0.08 0.16 -0.04 1.89 2.11 1a85A1 ILE 159 HG12 0.07 0.04 0.05 -0.04 1.49 1.61 1a85A1 ILE 159 HG13 0.06 -0.07 0.09 -0.04 1.21 1.24 1a85A1 ILE 159 HG23 0.28 0.02 -0.16 -0.04 0.93 1.04 1a85A1 ILE 159 HD13 0.10 0.01 -0.01 -0.04 0.88 0.95 1a85A1 LEU 160 H -0.08 0.17 0.22 -0.55 8.37 8.13 1a85A1 LEU 160 HA -0.23 0.17 0.73 -0.75 4.35 4.26 1a85A1 LEU 160 HB2 -0.12 0.04 0.05 -0.04 1.64 1.57 1a85A1 LEU 160 HB3 -0.16 -0.07 0.02 -0.04 1.64 1.39 1a85A1 LEU 160 HG -0.34 0.17 -0.00 -0.04 1.64 1.42 1a85A1 LEU 160 HD13 -0.80 -0.02 -0.02 -0.04 0.93 0.05 1a85A1 LEU 160 HD23 -0.93 0.01 -0.28 -0.04 0.89 -0.36 1a85A1 ALA 161 H -0.01 0.21 0.19 -0.55 8.40 8.24 1a85A1 ALA 161 HA -0.20 0.08 0.53 -0.75 4.34 4.00 1a85A1 ALA 161 HB3 -0.44 0.03 -0.03 -0.04 1.41 0.93 1a85A1 HIS 162 H -0.16 0.67 0.36 -0.55 8.41 8.73 1a85A1 HIS 162 HA -0.11 0.10 0.59 -0.75 4.63 4.46 1a85A1 HIS 162 HB2 -0.30 0.07 0.08 -0.04 3.26 3.07 1a85A1 HIS 162 HB3 -0.05 0.07 -0.04 -0.04 3.20 3.14 1a85A1 HIS 162 HD2 -0.06 -0.00 -0.18 -0.04 6.97 6.68 1a85A1 HIS 162 HE1 0.57 -0.06 -0.14 -0.04 7.75 8.08 1a85A1 ALA 163 H -0.25 0.23 0.19 -0.55 8.40 8.02 1a85A1 ALA 163 HA -0.08 0.27 0.94 -0.75 4.34 4.72 1a85A1 ALA 163 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.33 1a85A1 PHE 164 H 0.23 0.61 0.09 -0.55 8.34 8.72 1a85A1 PHE 164 HA -0.11 0.11 0.88 -0.75 4.62 4.74 1a85A1 PHE 164 HB2 -0.03 0.04 -0.03 -0.04 3.15 3.10 1a85A1 PHE 164 HB3 -0.08 -0.03 -0.03 -0.04 3.06 2.89 1a85A1 PHE 164 HD2 -0.11 0.19 -0.03 -0.04 7.28 7.28 1a85A1 PHE 164 HE2 -0.36 -0.01 -0.14 -0.04 7.38 6.83 1a85A1 PHE 164 HZ -0.10 -0.06 -0.13 -0.04 7.32 6.99 1a85A1 GLN 165 H -0.02 0.04 0.10 -0.55 8.47 8.04 1a85A1 GLN 165 HA -0.04 0.35 0.40 -0.75 4.36 4.31 1a85A1 GLN 165 HB2 -0.12 0.10 0.13 -0.04 2.15 2.22 1a85A1 GLN 165 HB3 -0.08 -0.03 0.12 -0.04 2.02 1.98 1a85A1 GLN 165 HG2 -0.04 -0.15 0.09 -0.04 2.40 2.27 1a85A1 GLN 165 HG3 -0.10 0.13 -0.17 -0.04 2.39 2.20 1a85A1 GLN 165 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.84 1a85A1 GLN 165 HE22 -0.07 -0.03 -0.00 -0.04 7.69 7.54 1a85A1 PRO 166 HA -1.26 0.05 0.40 -0.51 4.44 3.12 1a85A1 PRO 166 HB2 -0.61 -0.07 -0.26 -0.04 2.28 1.30 1a85A1 PRO 166 HB3 -1.88 -0.06 -0.22 -0.04 2.02 -0.18 1a85A1 PRO 166 HG2 -0.31 0.15 -0.47 -0.04 2.03 1.37 1a85A1 PRO 166 HG3 -0.52 0.27 -0.08 -0.04 2.03 1.66 1a85A1 PRO 166 HD2 -0.21 0.08 0.01 -0.04 3.68 3.52 1a85A1 PRO 166 HD3 -0.11 0.22 -0.05 -0.04 3.65 3.67 1a85A1 GLY 167 H -0.98 0.32 0.13 -0.55 8.43 7.35 1a85A1 GLY 167 HA2 -0.24 -0.02 0.18 -0.51 4.01 3.43 1a85A1 GLY 167 HA3 -0.18 0.12 0.62 -0.51 4.01 4.06 1a85A1 GLN 168 H -0.04 0.09 0.14 -0.55 8.47 8.11 1a85A1 GLN 168 HA 0.10 0.20 0.73 -0.75 4.36 4.63 1a85A1 GLN 168 HB2 0.01 -0.01 0.15 -0.04 2.15 2.25 1a85A1 GLN 168 HB3 0.02 -0.00 0.03 -0.04 2.02 2.02 1a85A1 GLN 168 HG2 0.05 0.01 0.04 -0.04 2.40 2.45 1a85A1 GLN 168 HG3 0.03 -0.01 0.05 -0.04 2.39 2.43 1a85A1 GLN 168 HE21 0.13 0.02 0.02 -0.04 6.97 7.09 1a85A1 GLN 168 HE22 0.12 -0.02 -0.01 -0.04 7.69 7.74 1a85A1 GLY 169 H 0.06 0.09 0.14 -0.55 8.43 8.17 1a85A1 GLY 169 HA2 0.02 0.02 0.36 -0.51 4.01 3.91 1a85A1 GLY 169 HA3 -0.01 -0.05 0.41 -0.51 4.01 3.86 1a85A1 ILE 170 H -0.08 0.06 0.22 -0.55 8.25 7.90 1a85A1 ILE 170 HA -0.14 0.02 0.30 -0.75 4.18 3.61 1a85A1 ILE 170 HB -0.24 -0.06 0.13 -0.04 1.89 1.68 1a85A1 ILE 170 HG12 -1.28 0.00 -0.03 -0.04 1.49 0.14 1a85A1 ILE 170 HG13 -1.45 0.02 0.01 -0.04 1.21 -0.25 1a85A1 ILE 170 HG23 -0.23 0.01 -0.01 -0.04 0.93 0.65 1a85A1 ILE 170 HD13 -0.30 -0.01 -0.03 -0.04 0.88 0.50 1a85A1 GLY 171 H -0.04 0.29 -0.52 -0.55 8.43 7.62 1a85A1 GLY 171 HA2 0.04 0.01 0.12 -0.51 4.01 3.68 1a85A1 GLY 171 HA3 -0.04 -0.07 0.03 -0.51 4.01 3.42 1a85A1 GLY 172 H 0.14 0.43 -0.23 -0.55 8.43 8.22 1a85A1 GLY 172 HA2 0.32 0.21 0.38 -0.51 4.01 4.41 1a85A1 GLY 172 HA3 0.69 -0.04 0.32 -0.51 4.01 4.46 1a85A1 ASP 173 H 0.22 0.54 -0.49 -0.55 8.40 8.13 1a85A1 ASP 173 HA 0.24 -0.10 0.55 -0.75 4.63 4.57 1a85A1 ASP 173 HB2 0.07 0.00 0.09 -0.04 2.71 2.83 1a85A1 ASP 173 HB3 0.24 -0.03 0.06 -0.04 2.70 2.93 1a85A1 ALA 174 H 0.25 0.81 0.39 -0.55 8.40 9.31 1a85A1 ALA 174 HA 0.05 0.23 1.24 -0.75 4.34 5.11 1a85A1 ALA 174 HB3 0.14 -0.01 -0.06 -0.04 1.41 1.44 1a85A1 HIS 175 H -0.05 0.77 0.40 -0.55 8.41 8.99 1a85A1 HIS 175 HA 0.00 0.28 1.23 -0.75 4.63 5.39 1a85A1 HIS 175 HB2 0.09 0.00 0.03 -0.04 3.26 3.34 1a85A1 HIS 175 HB3 0.28 -0.05 -0.09 -0.04 3.20 3.31 1a85A1 HIS 175 HD2 0.24 0.18 -0.50 -0.04 6.97 6.84 1a85A1 HIS 175 HE1 0.31 -0.01 -0.13 -0.04 7.75 7.87 1a85A1 PHE 176 H -0.06 0.70 0.45 -0.55 8.34 8.87 1a85A1 PHE 176 HA -0.31 0.19 0.95 -0.75 4.62 4.69 1a85A1 PHE 176 HB2 -1.26 -0.05 -0.01 -0.04 3.15 1.79 1a85A1 PHE 176 HB3 -0.87 0.05 -0.08 -0.04 3.06 2.13 1a85A1 PHE 176 HD2 -0.70 0.07 -0.14 -0.04 7.28 6.48 1a85A1 PHE 176 HE2 -0.28 -0.02 -0.26 -0.04 7.38 6.79 1a85A1 PHE 176 HZ -0.52 0.01 -0.11 -0.04 7.32 6.66 1a85A1 ASP 177 H -0.24 0.73 0.31 -0.55 8.40 8.66 1a85A1 ASP 177 HA -0.80 0.16 0.51 -0.75 4.63 3.75 1a85A1 ASP 177 HB2 -0.76 0.11 -0.00 -0.04 2.71 2.01 1a85A1 ASP 177 HB3 -0.12 -0.02 0.20 -0.04 2.70 2.72 1a85A1 ALA 178 H 0.07 0.76 0.33 -0.55 8.40 9.01 1a85A1 ALA 178 HA 0.41 0.06 0.40 -0.75 4.34 4.46 1a85A1 ALA 178 HB3 0.17 -0.02 -0.21 -0.04 1.41 1.31 1a85A1 GLU 179 H 0.09 0.04 -0.32 -0.55 8.60 7.87 1a85A1 GLU 179 HA 0.06 0.20 0.65 -0.75 4.29 4.44 1a85A1 GLU 179 HB2 0.04 -0.04 -0.05 -0.04 2.09 1.99 1a85A1 GLU 179 HB3 0.02 0.02 0.07 -0.04 1.99 2.07 1a85A1 GLU 179 HG2 0.06 0.08 -0.02 -0.04 2.34 2.42 1a85A1 GLU 179 HG3 0.09 -0.09 -0.04 -0.04 2.34 2.27 1a85A1 GLU 180 H 0.06 0.32 -0.56 -0.55 8.60 7.87 1a85A1 GLU 180 HA -0.23 0.04 0.70 -0.75 4.29 4.04 1a85A1 GLU 180 HB2 -1.86 0.05 -0.13 -0.04 2.09 0.10 1a85A1 GLU 180 HB3 -0.77 -0.04 0.02 -0.04 1.99 1.16 1a85A1 GLU 180 HG2 -0.15 -0.04 -0.01 -0.04 2.34 2.10 1a85A1 GLU 180 HG3 -0.56 0.03 0.06 -0.04 2.34 1.83 1a85A1 THR 181 H -0.29 0.10 0.08 -0.55 8.28 7.63 1a85A1 THR 181 HA -0.10 0.10 0.64 -0.75 4.39 4.28 1a85A1 THR 181 HB -0.21 0.02 0.14 -0.04 4.32 4.23 1a85A1 THR 181 HG23 -0.08 -0.00 -0.09 -0.04 1.22 1.01 1a85A1 TRP 182 H 0.13 0.19 0.12 -0.55 7.97 7.86 1a85A1 TRP 182 HE1 0.14 0.43 0.05 -0.04 10.20 10.78 1a85A1 TRP 182 HA 0.06 0.31 0.94 -0.75 4.62 5.17 1a85A1 TRP 182 HB2 -0.02 -0.08 0.10 -0.04 3.23 3.19 1a85A1 TRP 182 HB3 0.04 -0.04 0.06 -0.04 3.23 3.26 1a85A1 TRP 182 HD1 0.01 0.01 -0.02 -0.04 7.22 7.18 1a85A1 TRP 182 HE3 0.09 0.06 -0.08 -0.04 7.59 7.63 1a85A1 TRP 182 HZ2 -0.05 0.05 0.11 -0.04 7.44 7.51 1a85A1 TRP 182 HZ3 0.06 -0.04 -0.18 -0.04 7.13 6.93 1a85A1 TRP 182 HH2 -0.02 0.04 -0.06 -0.04 7.19 7.12 1a85A1 THR 183 H 0.26 0.77 0.20 -0.55 8.28 8.97 1a85A1 THR 183 HA 0.09 0.30 0.91 -0.75 4.39 4.93 1a85A1 THR 183 HB 0.01 -0.26 0.06 -0.04 4.32 4.10 1a85A1 THR 183 HG23 -0.04 0.03 -0.48 -0.04 1.22 0.70 1a85A1 ASN 184 H 0.05 0.18 0.16 -0.55 8.53 8.38 1a85A1 ASN 184 HD21 0.04 0.03 0.00 -0.04 7.03 7.06 1a85A1 ASN 184 HD22 0.08 0.01 -0.02 -0.04 7.74 7.76 1a85A1 ASN 184 HA 0.10 0.09 0.60 -0.75 4.76 4.79 1a85A1 ASN 184 HB2 0.04 0.01 0.08 -0.04 2.88 2.97 1a85A1 ASN 184 HB3 0.03 0.04 -0.01 -0.04 2.79 2.80 1a85A1 THR 185 H 0.04 0.01 -0.13 -0.55 8.28 7.65 1a85A1 THR 185 HA 0.01 0.32 1.00 -0.75 4.39 4.97 1a85A1 THR 185 HB -0.08 -0.05 0.18 -0.04 4.32 4.33 1a85A1 THR 185 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.09 1a85A1 SER 186 H -0.24 0.17 0.12 -0.55 8.46 7.96 1a85A1 SER 186 HA -1.95 0.15 0.48 -0.75 4.49 2.42 1a85A1 SER 186 HB2 -0.74 0.04 0.06 -0.04 3.95 3.27 1a85A1 SER 186 HB3 -0.62 0.00 0.05 -0.04 3.93 3.32 1a85A1 ALA 187 H -0.20 -0.11 -0.36 -0.55 8.40 7.17 1a85A1 ALA 187 HA -0.18 0.10 0.51 -0.75 4.34 4.02 1a85A1 ALA 187 HB3 -0.12 0.01 -0.01 -0.04 1.41 1.25 1a85A1 ASN 188 H -0.23 0.10 0.12 -0.55 8.53 7.97 1a85A1 ASN 188 HD21 -0.07 0.04 0.02 -0.04 7.03 6.98 1a85A1 ASN 188 HD22 -0.34 -0.00 0.04 -0.04 7.74 7.39 1a85A1 ASN 188 HA -0.43 -0.04 0.46 -0.75 4.76 3.99 1a85A1 ASN 188 HB2 -0.50 -0.03 0.16 -0.04 2.88 2.47 1a85A1 ASN 188 HB3 -1.59 0.04 0.05 -0.04 2.79 1.24 1a85A1 TYR 189 H -0.23 0.51 0.08 -0.55 8.29 8.10 1a85A1 TYR 189 HA -0.30 -0.05 0.42 -0.75 4.56 3.87 1a85A1 TYR 189 HB2 -0.83 0.17 0.14 -0.04 3.06 2.51 1a85A1 TYR 189 HB3 -0.42 0.03 -0.09 -0.04 2.98 2.45 1a85A1 TYR 189 HD2 -1.05 0.02 -0.00 -0.04 7.15 6.07 1a85A1 TYR 189 HE2 -0.36 -0.01 0.00 -0.04 6.85 6.44 1a85A1 ASN 190 H 0.34 0.15 0.06 -0.55 8.53 8.52 1a85A1 ASN 190 HD21 0.30 -0.02 -0.15 -0.04 7.03 7.12 1a85A1 ASN 190 HD22 0.30 0.50 -0.12 -0.04 7.74 8.38 1a85A1 ASN 190 HA 0.27 0.14 0.41 -0.75 4.76 4.82 1a85A1 ASN 190 HB2 0.45 0.22 0.07 -0.04 2.88 3.58 1a85A1 ASN 190 HB3 0.49 -0.06 0.15 -0.04 2.79 3.33 1a85A1 LEU 191 H 0.31 0.62 0.41 -0.55 8.37 9.15 1a85A1 LEU 191 HA 0.27 0.09 0.41 -0.75 4.35 4.36 1a85A1 LEU 191 HB2 0.19 0.03 0.13 -0.04 1.64 1.95 1a85A1 LEU 191 HB3 0.10 -0.01 0.10 -0.04 1.64 1.80 1a85A1 LEU 191 HG -0.20 -0.02 -0.19 -0.04 1.64 1.19 1a85A1 LEU 191 HD13 -0.93 0.01 -0.01 -0.04 0.93 -0.05 1a85A1 LEU 191 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.75 1a85A1 PHE 192 H 0.27 0.13 -0.04 -0.55 8.34 8.15 1a85A1 PHE 192 HA -0.05 0.14 0.42 -0.75 4.62 4.37 1a85A1 PHE 192 HB2 0.00 0.02 0.12 -0.04 3.15 3.25 1a85A1 PHE 192 HB3 0.02 -0.07 0.09 -0.04 3.06 3.06 1a85A1 PHE 192 HD2 -0.08 0.03 -0.03 -0.04 7.28 7.15 1a85A1 PHE 192 HE2 -0.31 0.06 -0.26 -0.04 7.38 6.83 1a85A1 PHE 192 HZ -0.00 0.06 -0.13 -0.04 7.32 7.21 1a85A1 LEU 193 H 0.14 0.04 -0.22 -0.55 8.37 7.78 1a85A1 LEU 193 HA -0.60 0.09 0.42 -0.75 4.35 3.50 1a85A1 LEU 193 HB2 0.22 0.02 0.09 -0.04 1.64 1.93 1a85A1 LEU 193 HB3 -0.07 0.10 -0.01 -0.04 1.64 1.62 1a85A1 LEU 193 HG 0.05 -0.11 0.02 -0.04 1.64 1.56 1a85A1 LEU 193 HD13 -0.13 0.08 0.11 -0.04 0.93 0.96 1a85A1 LEU 193 HD23 -0.61 0.04 -0.04 -0.04 0.89 0.23 1a85A1 VAL 194 H 0.20 0.43 -0.17 -0.55 8.24 8.15 1a85A1 VAL 194 HA 0.14 0.11 0.38 -0.75 4.13 4.00 1a85A1 VAL 194 HB 0.37 0.01 0.00 -0.04 2.12 2.46 1a85A1 VAL 194 HG13 0.25 0.01 -0.20 -0.04 0.97 0.99 1a85A1 VAL 194 HG23 0.35 0.05 -0.07 -0.04 0.95 1.24 1a85A1 ALA 195 H -0.03 0.52 -0.22 -0.55 8.40 8.12 1a85A1 ALA 195 HA -0.18 0.01 0.28 -0.75 4.34 3.69 1a85A1 ALA 195 HB3 -0.42 0.01 0.04 -0.04 1.41 1.01 1a85A1 ALA 196 H -0.36 0.60 -0.15 -0.55 8.40 7.94 1a85A1 ALA 196 HA 0.02 0.03 0.26 -0.75 4.34 3.90 1a85A1 ALA 196 HB3 -0.45 0.01 0.06 -0.04 1.41 1.00 1a85A1 HIS 197 H 0.01 0.44 -0.33 -0.55 8.41 7.98 1a85A1 HIS 197 HA 0.12 -0.03 0.32 -0.75 4.63 4.29 1a85A1 HIS 197 HB2 0.02 0.05 0.06 -0.04 3.26 3.35 1a85A1 HIS 197 HB3 0.01 0.08 0.10 -0.04 3.20 3.35 1a85A1 HIS 197 HD2 0.12 -0.04 -0.40 -0.04 6.97 6.60 1a85A1 HIS 197 HE1 0.09 0.10 -0.31 -0.04 7.75 7.59 1a85A1 GLU 198 H -0.01 0.63 -0.12 -0.55 8.60 8.56 1a85A1 GLU 198 HA 0.16 0.03 0.39 -0.75 4.29 4.11 1a85A1 GLU 198 HB2 -0.35 0.06 0.04 -0.04 2.09 1.79 1a85A1 GLU 198 HB3 -0.14 -0.04 -0.12 -0.04 1.99 1.64 1a85A1 GLU 198 HG2 -0.13 0.28 -0.09 -0.04 2.34 2.36 1a85A1 GLU 198 HG3 -0.71 -0.07 -0.19 -0.04 2.34 1.33 1a85A1 PHE 199 H -0.35 0.70 -0.12 -0.55 8.34 8.01 1a85A1 PHE 199 HA -0.12 0.03 0.34 -0.75 4.62 4.11 1a85A1 PHE 199 HB2 -0.03 0.11 -0.05 -0.04 3.15 3.14 1a85A1 PHE 199 HB3 -0.36 -0.04 -0.05 -0.04 3.06 2.57 1a85A1 PHE 199 HD2 -0.42 -0.01 -0.29 -0.04 7.28 6.52 1a85A1 PHE 199 HE2 -0.42 0.02 -0.09 -0.04 7.38 6.85 1a85A1 PHE 199 HZ -0.32 -0.08 -0.10 -0.04 7.32 6.79 1a85A1 GLY 200 H -0.05 0.40 -0.41 -0.55 8.43 7.83 1a85A1 GLY 200 HA2 -1.34 0.01 0.46 -0.51 4.01 2.63 1a85A1 GLY 200 HA3 -0.42 0.06 0.23 -0.51 4.01 3.37 1a85A1 HIS 201 H -0.24 0.34 -0.23 -0.55 8.41 7.73 1a85A1 HIS 201 HA -0.13 0.33 0.44 -0.75 4.63 4.52 1a85A1 HIS 201 HB2 -0.08 0.15 0.07 -0.04 3.26 3.37 1a85A1 HIS 201 HB3 -0.11 -0.02 -0.22 -0.04 3.20 2.81 1a85A1 HIS 201 HD2 -0.01 -0.08 -0.02 -0.04 6.97 6.82 1a85A1 HIS 201 HE1 -0.74 -0.14 -0.07 -0.04 7.75 6.75 1a85A1 SER 202 H 0.11 0.47 -0.11 -0.55 8.46 8.39 1a85A1 SER 202 HA 0.20 0.25 0.46 -0.75 4.49 4.64 1a85A1 SER 202 HB2 0.22 -0.01 0.04 -0.04 3.95 4.16 1a85A1 SER 202 HB3 0.36 -0.01 0.07 -0.04 3.93 4.31 1a85A1 LEU 203 H 0.00 0.33 -0.56 -0.55 8.37 7.60 1a85A1 LEU 203 HA 0.58 0.04 0.70 -0.75 4.35 4.91 1a85A1 LEU 203 HB2 -0.24 0.07 0.09 -0.04 1.64 1.52 1a85A1 LEU 203 HB3 0.17 -0.09 0.11 -0.04 1.64 1.79 1a85A1 LEU 203 HG 0.08 0.07 -0.10 -0.04 1.64 1.64 1a85A1 LEU 203 HD13 -0.28 -0.04 -0.08 -0.04 0.93 0.49 1a85A1 LEU 203 HD23 0.30 -0.02 -0.05 -0.04 0.89 1.08 1a85A1 GLY 204 H 0.02 0.25 -0.39 -0.55 8.43 7.76 1a85A1 GLY 204 HA2 -0.05 -0.01 0.28 -0.51 4.01 3.72 1a85A1 GLY 204 HA3 -0.03 0.29 0.89 -0.51 4.01 4.66 1a85A1 LEU 205 H -0.09 0.62 0.15 -0.55 8.37 8.51 1a85A1 LEU 205 HA -0.02 0.14 0.78 -0.75 4.35 4.49 1a85A1 LEU 205 HB2 -0.17 0.03 -0.03 -0.04 1.64 1.42 1a85A1 LEU 205 HB3 -0.05 0.08 -0.07 -0.04 1.64 1.57 1a85A1 LEU 205 HG 0.05 -0.01 -0.08 -0.04 1.64 1.55 1a85A1 LEU 205 HD13 -0.02 0.02 -0.27 -0.04 0.93 0.63 1a85A1 LEU 205 HD23 0.10 -0.04 -0.03 -0.04 0.89 0.89 1a85A1 ALA 206 H -0.01 0.09 0.12 -0.55 8.40 8.06 1a85A1 ALA 206 HA 0.01 0.16 0.74 -0.75 4.34 4.49 1a85A1 ALA 206 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 1a85A1 HIS 207 H -0.05 0.06 0.11 -0.55 8.41 7.98 1a85A1 HIS 207 HA 0.03 0.29 0.51 -0.75 4.63 4.71 1a85A1 HIS 207 HB2 0.04 -0.10 0.10 -0.04 3.26 3.26 1a85A1 HIS 207 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 1a85A1 HIS 207 HD2 0.14 0.12 -0.10 -0.04 6.97 7.08 1a85A1 HIS 207 HE1 0.08 -0.03 0.03 -0.04 7.75 7.79 1a85A1 SER 208 H 0.18 0.57 -0.14 -0.55 8.46 8.52 1a85A1 SER 208 HA 0.11 0.21 0.83 -0.75 4.49 4.88 1a85A1 SER 208 HB2 0.12 0.08 -0.10 -0.04 3.95 4.00 1a85A1 SER 208 HB3 0.17 0.01 -0.22 -0.04 3.93 3.86 1a85A1 SER 209 H 0.11 0.17 0.11 -0.55 8.46 8.30 1a85A1 SER 209 HA 0.17 0.20 0.61 -0.75 4.49 4.73 1a85A1 SER 209 HB2 0.10 0.01 0.12 -0.04 3.95 4.15 1a85A1 SER 209 HB3 0.08 0.04 0.05 -0.04 3.93 4.06 1a85A1 ASP 210 H 0.14 -0.01 -0.22 -0.55 8.40 7.77 1a85A1 ASP 210 HA 0.03 0.18 0.58 -0.75 4.63 4.67 1a85A1 ASP 210 HB2 0.05 0.07 0.08 -0.04 2.71 2.86 1a85A1 ASP 210 HB3 0.06 -0.06 0.12 -0.04 2.70 2.78 1a85A1 PRO 211 HA -1.49 0.15 0.28 -0.51 4.44 2.87 1a85A1 PRO 211 HB2 -0.35 0.03 0.02 -0.04 2.28 1.93 1a85A1 PRO 211 HB3 -0.55 0.06 0.11 -0.04 2.02 1.60 1a85A1 PRO 211 HG2 -0.14 -0.03 0.04 -0.04 2.03 1.86 1a85A1 PRO 211 HG3 -0.12 0.05 0.08 -0.04 2.03 2.01 1a85A1 PRO 211 HD2 -0.05 -0.01 0.29 -0.04 3.68 3.87 1a85A1 PRO 211 HD3 -0.05 0.38 0.33 -0.04 3.65 4.27 1a85A1 GLY 212 H -0.11 -0.00 -0.48 -0.55 8.43 7.29 1a85A1 GLY 212 HA2 -0.10 0.22 0.71 -0.51 4.01 4.33 1a85A1 GLY 212 HA3 -0.07 -0.05 0.28 -0.51 4.01 3.66 1a85A1 ALA 213 H -0.02 0.51 -0.21 -0.55 8.40 8.14 1a85A1 ALA 213 HA 0.02 -0.00 0.67 -0.75 4.34 4.27 1a85A1 ALA 213 HB3 0.09 0.01 0.01 -0.04 1.41 1.49 1a85A1 LEU 214 H 0.06 0.06 0.18 -0.55 8.37 8.12 1a85A1 LEU 214 HA 0.10 0.15 0.28 -0.75 4.35 4.12 1a85A1 LEU 214 HB2 0.05 -0.00 0.12 -0.04 1.64 1.77 1a85A1 LEU 214 HB3 0.07 -0.06 0.08 -0.04 1.64 1.69 1a85A1 LEU 214 HG 0.14 0.06 -0.22 -0.04 1.64 1.57 1a85A1 LEU 214 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1a85A1 LEU 214 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.54 1a85A1 MET 215 H 0.14 -0.08 -0.19 -0.55 8.47 7.79 1a85A1 MET 215 HA 0.03 0.24 0.44 -0.75 4.52 4.48 1a85A1 MET 215 HB2 0.12 -0.12 -0.01 -0.04 2.15 2.09 1a85A1 MET 215 HB3 0.05 0.14 0.10 -0.04 2.03 2.28 1a85A1 MET 215 HG2 0.22 -0.16 -0.05 -0.04 2.63 2.60 1a85A1 MET 215 HG3 0.04 0.09 -0.09 -0.04 2.56 2.56 1a85A1 MET 215 HE3 0.29 -0.08 -0.21 -0.04 2.10 2.06 1a85A1 TYR 216 H 0.26 0.32 -0.83 -0.55 8.29 7.49 1a85A1 TYR 216 HA 0.04 0.25 0.43 -0.75 4.56 4.54 1a85A1 TYR 216 HB2 0.03 0.04 -0.02 -0.04 3.06 3.07 1a85A1 TYR 216 HB3 0.02 0.11 -0.02 -0.04 2.98 3.06 1a85A1 TYR 216 HD2 0.00 0.09 -0.31 -0.04 7.15 6.89 1a85A1 TYR 216 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 1a85A1 PRO 217 HA -0.71 0.10 0.35 -0.51 4.44 3.68 1a85A1 PRO 217 HB2 -0.41 -0.02 0.03 -0.04 2.28 1.84 1a85A1 PRO 217 HB3 -0.42 -0.00 0.09 -0.04 2.02 1.65 1a85A1 PRO 217 HG2 -0.31 -0.01 0.04 -0.04 2.03 1.71 1a85A1 PRO 217 HG3 -0.30 0.01 0.07 -0.04 2.03 1.76 1a85A1 PRO 217 HD2 -1.52 0.03 0.15 -0.04 3.68 2.30 1a85A1 PRO 217 HD3 -0.38 0.42 0.29 -0.04 3.65 3.95 1a85A1 ASN 218 H -0.29 0.10 -0.28 -0.55 8.53 7.52 1a85A1 ASN 218 HD21 -0.07 -0.02 -0.12 -0.04 7.03 6.78 1a85A1 ASN 218 HD22 -0.08 0.19 -0.25 -0.04 7.74 7.56 1a85A1 ASN 218 HA -0.05 0.16 0.99 -0.75 4.76 5.11 1a85A1 ASN 218 HB2 0.13 -0.00 0.03 -0.04 2.88 2.99 1a85A1 ASN 218 HB3 0.08 0.03 0.03 -0.04 2.79 2.89 1a85A1 TYR 219 H 0.13 0.07 0.14 -0.55 8.29 8.09 1a85A1 TYR 219 HA 0.01 0.13 0.42 -0.75 4.56 4.36 1a85A1 TYR 219 HB2 -0.03 0.04 0.08 -0.04 3.06 3.11 1a85A1 TYR 219 HB3 0.08 -0.04 0.08 -0.04 2.98 3.06 1a85A1 TYR 219 HD2 0.13 0.04 -0.18 -0.04 7.15 7.09 1a85A1 TYR 219 HE2 0.16 -0.01 -0.07 -0.04 6.85 6.89 1a85A1 ALA 220 H -0.61 0.32 0.11 -0.55 8.40 7.67 1a85A1 ALA 220 HA -0.13 0.03 0.63 -0.75 4.34 4.12 1a85A1 ALA 220 HB3 -0.08 0.05 -0.05 -0.04 1.41 1.29 1a85A1 PHE 221 H -0.01 0.11 0.11 -0.55 8.34 8.00 1a85A1 PHE 221 HA -0.23 0.07 0.70 -0.75 4.62 4.41 1a85A1 PHE 221 HB2 0.04 0.02 0.10 -0.04 3.15 3.28 1a85A1 PHE 221 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 1a85A1 PHE 221 HD2 0.06 -0.02 -0.06 -0.04 7.28 7.21 1a85A1 PHE 221 HE2 0.05 -0.03 -0.13 -0.04 7.38 7.23 1a85A1 PHE 221 HZ 0.04 -0.13 -0.11 -0.04 7.32 7.08 1a85A1 ARG 222 H -0.96 0.27 0.18 -0.55 8.46 7.40 1a85A1 ARG 222 HA -0.32 0.12 0.52 -0.75 4.34 3.91 1a85A1 ARG 222 HB2 -0.02 0.09 -0.08 -0.04 1.90 1.85 1a85A1 ARG 222 HB3 -0.08 0.01 0.10 -0.04 1.80 1.79 1a85A1 ARG 222 HG2 -0.24 -0.05 -0.45 -0.04 1.67 0.89 1a85A1 ARG 222 HG3 -0.05 -0.00 -0.08 -0.04 1.67 1.50 1a85A1 ARG 222 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.10 1a85A1 ARG 222 HD3 -0.09 0.03 -0.15 -0.04 3.22 2.97 1a85A1 GLU 223 H -0.18 0.14 0.08 -0.55 8.60 8.10 1a85A1 GLU 223 HA -0.11 -0.07 0.44 -0.75 4.29 3.80 1a85A1 GLU 223 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1a85A1 GLU 223 HB3 0.03 0.02 -0.05 -0.04 1.99 1.95 1a85A1 GLU 223 HG2 -0.00 0.00 0.09 -0.04 2.34 2.39 1a85A1 GLU 223 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 1a85A1 THR 224 H 0.06 0.03 0.20 -0.55 8.28 8.01 1a85A1 THR 224 HA 0.09 0.26 0.69 -0.75 4.39 4.68 1a85A1 THR 224 HB -0.21 -0.02 0.03 -0.04 4.32 4.08 1a85A1 THR 224 HG23 0.14 0.02 -0.02 -0.04 1.22 1.31 1a85A1 SER 225 H 0.04 -0.02 0.03 -0.55 8.46 7.96 1a85A1 SER 225 HA -0.04 0.07 0.66 -0.75 4.49 4.43 1a85A1 SER 225 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 1a85A1 SER 225 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 1a85A1 ASN 226 H -0.02 0.11 0.14 -0.55 8.53 8.22 1a85A1 ASN 226 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1a85A1 ASN 226 HD22 -0.00 0.05 0.03 -0.04 7.74 7.78 1a85A1 ASN 226 HA 0.01 0.03 0.29 -0.75 4.76 4.33 1a85A1 ASN 226 HB2 0.01 0.17 -0.07 -0.04 2.88 2.95 1a85A1 ASN 226 HB3 -0.00 0.00 0.13 -0.04 2.79 2.88 1a85A1 TYR 227 H 0.11 0.16 -0.53 -0.55 8.29 7.47 1a85A1 TYR 227 HA -0.01 0.08 0.30 -0.75 4.56 4.19 1a85A1 TYR 227 HB2 0.08 -0.01 0.11 -0.04 3.06 3.20 1a85A1 TYR 227 HB3 0.17 -0.06 0.03 -0.04 2.98 3.08 1a85A1 TYR 227 HD2 0.09 0.11 -0.18 -0.04 7.15 7.12 1a85A1 TYR 227 HE2 -0.15 -0.06 -0.13 -0.04 6.85 6.47 1a85A1 SER 228 H -0.63 0.18 0.18 -0.55 8.46 7.64 1a85A1 SER 228 HA -0.17 0.16 0.68 -0.75 4.49 4.40 1a85A1 SER 228 HB2 -0.15 -0.00 0.06 -0.04 3.95 3.81 1a85A1 SER 228 HB3 -0.11 0.08 -0.05 -0.04 3.93 3.81 1a85A1 LEU 229 H -0.22 0.16 0.07 -0.55 8.37 7.84 1a85A1 LEU 229 HA -0.30 0.07 0.40 -0.75 4.35 3.77 1a85A1 LEU 229 HB2 -0.25 0.07 0.10 -0.04 1.64 1.52 1a85A1 LEU 229 HB3 -0.17 -0.02 0.02 -0.04 1.64 1.43 1a85A1 LEU 229 HG -0.31 -0.10 -0.11 -0.04 1.64 1.08 1a85A1 LEU 229 HD13 -0.94 0.00 -0.10 -0.04 0.93 -0.15 1a85A1 LEU 229 HD23 -0.31 0.06 -0.13 -0.04 0.89 0.47 1a85A1 PRO 230 HA -0.12 0.14 0.49 -0.51 4.44 4.44 1a85A1 PRO 230 HB2 -0.03 -0.29 0.11 -0.04 2.28 2.03 1a85A1 PRO 230 HB3 -0.05 0.12 0.11 -0.04 2.02 2.16 1a85A1 PRO 230 HG2 -0.00 0.07 0.19 -0.04 2.03 2.24 1a85A1 PRO 230 HG3 -0.11 0.15 0.15 -0.04 2.03 2.19 1a85A1 PRO 230 HD2 -0.09 -0.07 0.25 -0.04 3.68 3.73 1a85A1 PRO 230 HD3 -0.17 0.26 0.25 -0.04 3.65 3.94 1a85A1 GLN 231 H -0.05 0.19 0.17 -0.55 8.47 8.24 1a85A1 GLN 231 HA -0.02 0.15 0.33 -0.75 4.36 4.06 1a85A1 GLN 231 HB2 -0.02 -0.01 0.16 -0.04 2.15 2.24 1a85A1 GLN 231 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.01 1a85A1 GLN 231 HG2 -0.03 0.06 0.05 -0.04 2.40 2.44 1a85A1 GLN 231 HG3 -0.02 0.03 0.05 -0.04 2.39 2.41 1a85A1 GLN 231 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 1a85A1 GLN 231 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1a85A1 ASP 232 H -0.00 0.07 -0.24 -0.55 8.40 7.69 1a85A1 ASP 232 HA 0.03 0.14 0.37 -0.75 4.63 4.42 1a85A1 ASP 232 HB2 0.02 0.01 0.07 -0.04 2.71 2.78 1a85A1 ASP 232 HB3 0.04 -0.06 0.05 -0.04 2.70 2.68 1a85A1 ASP 233 H 0.03 0.15 -0.28 -0.55 8.40 7.75 1a85A1 ASP 233 HA 0.17 0.10 0.35 -0.75 4.63 4.49 1a85A1 ASP 233 HB2 -0.05 0.15 0.04 -0.04 2.71 2.81 1a85A1 ASP 233 HB3 0.17 0.09 0.01 -0.04 2.70 2.93 1a85A1 ILE 234 H 0.03 0.39 -0.19 -0.55 8.25 7.93 1a85A1 ILE 234 HA 0.11 0.07 0.43 -0.75 4.18 4.03 1a85A1 ILE 234 HB 0.02 0.07 0.12 -0.04 1.89 2.06 1a85A1 ILE 234 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 1a85A1 ILE 234 HG13 -0.05 0.01 -0.12 -0.04 1.21 1.02 1a85A1 ILE 234 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 1a85A1 ILE 234 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1a85A1 ASP 235 H 0.06 0.55 -0.16 -0.55 8.40 8.29 1a85A1 ASP 235 HA 0.06 0.01 0.42 -0.75 4.63 4.36 1a85A1 ASP 235 HB2 0.05 0.21 0.21 -0.04 2.71 3.14 1a85A1 ASP 235 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 1a85A1 GLY 236 H 0.11 0.31 -0.34 -0.55 8.43 7.97 1a85A1 GLY 236 HA2 0.08 0.03 0.34 -0.51 4.01 3.95 1a85A1 GLY 236 HA3 0.14 0.01 0.32 -0.51 4.01 3.97 1a85A1 ILE 237 H 0.26 0.61 0.07 -0.55 8.25 8.65 1a85A1 ILE 237 HA 0.22 0.13 0.45 -0.75 4.18 4.22 1a85A1 ILE 237 HB 0.31 -0.04 -0.15 -0.04 1.89 1.97 1a85A1 ILE 237 HG12 0.84 -0.05 -0.00 -0.04 1.49 2.23 1a85A1 ILE 237 HG13 0.46 0.22 0.20 -0.04 1.21 2.06 1a85A1 ILE 237 HG23 0.28 0.00 0.02 -0.04 0.93 1.19 1a85A1 ILE 237 HD13 0.24 0.00 0.04 -0.04 0.88 1.12 1a85A1 GLN 238 H 0.16 0.63 -0.17 -0.55 8.47 8.54 1a85A1 GLN 238 HA 0.14 -0.19 0.49 -0.75 4.36 4.06 1a85A1 GLN 238 HB2 0.10 0.15 0.14 -0.04 2.15 2.49 1a85A1 GLN 238 HB3 0.08 0.06 0.07 -0.04 2.02 2.18 1a85A1 GLN 238 HG2 0.06 0.03 -0.02 -0.04 2.40 2.43 1a85A1 GLN 238 HG3 0.09 -0.16 0.09 -0.04 2.39 2.37 1a85A1 GLN 238 HE21 0.07 0.04 -0.02 -0.04 6.97 7.02 1a85A1 GLN 238 HE22 0.11 0.09 0.11 -0.04 7.69 7.97 1a85A1 ALA 239 H 0.08 0.42 -0.38 -0.55 8.40 7.97 1a85A1 ALA 239 HA 0.03 -0.02 0.33 -0.75 4.34 3.92 1a85A1 ALA 239 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1a85A1 ILE 240 H 0.05 0.08 -0.63 -0.55 8.25 7.20 1a85A1 ILE 240 HA -0.14 0.15 0.87 -0.75 4.18 4.30 1a85A1 ILE 240 HB -0.13 -0.06 0.16 -0.04 1.89 1.82 1a85A1 ILE 240 HG12 -0.11 0.01 -0.00 -0.04 1.49 1.35 1a85A1 ILE 240 HG13 -0.02 0.01 -0.04 -0.04 1.21 1.12 1a85A1 ILE 240 HG23 -0.63 0.02 -0.04 -0.04 0.93 0.24 1a85A1 ILE 240 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.71 1a85A1 TYR 241 H 0.13 0.44 0.04 -0.55 8.29 8.36 1a85A1 TYR 241 HA 0.04 0.17 0.69 -0.75 4.56 4.71 1a85A1 TYR 241 HB2 0.07 0.01 0.22 -0.04 3.06 3.33 1a85A1 TYR 241 HB3 0.05 -0.15 0.22 -0.04 2.98 3.06 1a85A1 TYR 241 HD2 0.08 0.02 0.06 -0.04 7.15 7.27 1a85A1 TYR 241 HE2 0.14 0.15 0.10 -0.04 6.85 7.20 1a85A1 GLY 242 H 0.24 0.11 0.11 -0.55 8.43 8.34 1a85A1 GLY 242 HA2 0.09 0.34 0.69 -0.51 4.01 4.62 1a85A1 GLY 242 HA3 0.09 -0.03 0.17 -0.51 4.01 3.73