============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 17 0.840 14.394 18.931 -45.034 -99.200 -91.000 PHE 25 1.000 9.415 9.688 -31.778 -99.200 -91.000 PHE 33 1.000 13.090 5.586 -30.818 -99.200 -91.000 PHE 48 1.000 23.797 10.064 -7.114 -99.200 -91.000 HIS 50 0.900 16.170 5.583 -9.576 -99.200 -91.000 TYR 64 0.840 25.269 18.885 -6.082 -99.200 -91.000 TYR 79 0.840 32.959 26.471 -0.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hptC1 CYS 90 H -0.05 0.13 0.02 -0.55 8.50 8.06 3hptC1 CYS 90 HA -0.23 0.11 0.36 -0.75 4.58 4.06 3hptC1 CYS 90 HB2 -0.45 -0.01 0.02 -0.04 2.97 2.48 3hptC1 CYS 90 HB3 -0.23 0.09 -0.21 -0.04 2.97 2.58 3hptC1 SER 93 HA -0.07 0.07 -1.23 -0.75 4.49 2.51 3hptC1 SER 93 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.88 3hptC1 SER 93 HB3 -0.03 0.01 0.22 -0.04 3.93 4.08 3hptC1 PRO 94 HA -0.04 0.08 0.29 -0.51 4.44 4.26 3hptC1 PRO 94 HB2 -0.01 -0.04 -0.06 -0.04 2.28 2.14 3hptC1 PRO 94 HB3 -0.13 -0.02 0.06 -0.04 2.02 1.89 3hptC1 PRO 94 HG2 -1.01 0.00 -0.01 -0.04 2.03 0.98 3hptC1 PRO 94 HG3 -0.35 0.09 0.05 -0.04 2.03 1.78 3hptC1 PRO 94 HD2 -0.13 0.02 -0.08 -0.04 3.68 3.45 3hptC1 PRO 94 HD3 -0.17 0.34 -0.18 -0.04 3.65 3.60 3hptC1 CYS 95 H 0.01 0.14 -0.57 -0.55 8.50 7.53 3hptC1 CYS 95 HA 0.06 0.07 0.73 -0.75 4.58 4.68 3hptC1 CYS 95 HB2 0.02 0.16 -0.07 -0.04 2.97 3.04 3hptC1 CYS 95 HB3 0.03 -0.04 -0.22 -0.04 2.97 2.70 3hptC1 GLN 96 H 0.00 0.44 0.17 -0.55 8.47 8.54 3hptC1 GLN 96 HA -0.04 0.04 0.47 -0.75 4.36 4.07 3hptC1 GLN 96 HB2 -0.04 0.09 -0.20 -0.04 2.15 1.95 3hptC1 GLN 96 HB3 -0.04 -0.10 0.07 -0.04 2.02 1.91 3hptC1 GLN 96 HG2 0.01 0.15 0.08 -0.04 2.40 2.59 3hptC1 GLN 96 HG3 0.00 -0.09 -0.02 -0.04 2.39 2.25 3hptC1 GLN 96 HE21 0.00 -0.02 -0.11 -0.04 6.97 6.80 3hptC1 GLN 96 HE22 0.02 0.26 0.00 -0.04 7.69 7.93 3hptC1 ASN 97 H -0.13 0.09 0.12 -0.55 8.53 8.07 3hptC1 ASN 97 HA -0.24 -0.01 0.33 -0.75 4.76 4.09 3hptC1 ASN 97 HB2 -0.67 0.21 -0.17 -0.04 2.88 2.20 3hptC1 ASN 97 HB3 -1.16 -0.04 0.13 -0.04 2.79 1.68 3hptC1 ASN 97 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.88 3hptC1 ASN 97 HD22 -0.32 0.48 -0.06 -0.04 7.74 7.80 3hptC1 GLN 98 H -0.09 0.12 -0.18 -0.55 8.47 7.78 3hptC1 GLN 98 HA -0.04 0.07 0.23 -0.75 4.36 3.86 3hptC1 GLY 99 H -0.05 0.26 -0.54 -0.55 8.43 7.55 3hptC1 GLY 99 HA2 0.01 0.05 0.47 -0.51 4.01 4.02 3hptC1 GLY 99 HA3 0.00 -0.01 0.09 -0.51 4.01 3.58 3hptC1 LYS 100 H 0.02 0.46 0.26 -0.55 8.42 8.61 3hptC1 LYS 100 HA 0.01 0.10 0.52 -0.75 4.32 4.20 3hptC1 CYS 101 H 0.02 0.18 0.19 -0.55 8.50 8.34 3hptC1 CYS 101 HA 0.08 0.35 0.83 -0.75 4.58 5.09 3hptC1 CYS 101 HB2 0.03 0.01 0.06 -0.04 2.97 3.02 3hptC1 CYS 101 HB3 0.02 -0.00 0.10 -0.04 2.97 3.05 3hptC1 LYS 102 H 0.07 0.62 0.31 -0.55 8.42 8.86 3hptC1 LYS 102 HA 0.03 0.07 0.80 -0.75 4.32 4.47 3hptC1 ASP 103 H 0.03 0.12 0.16 -0.55 8.40 8.16 3hptC1 ASP 103 HA 0.04 0.10 0.15 -0.75 4.63 4.17 3hptC1 ASP 103 HB2 0.02 0.03 0.15 -0.04 2.71 2.87 3hptC1 ASP 103 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 3hptC1 GLY 104 H 0.03 -0.05 -0.29 -0.55 8.43 7.57 3hptC1 GLY 104 HA2 0.02 -0.06 0.10 -0.51 4.01 3.56 3hptC1 GLY 104 HA3 0.04 0.39 0.27 -0.51 4.01 4.20 3hptC1 GLU 107 HA 0.09 -0.12 0.27 -0.75 4.29 3.78 3hptC1 TYR 108 H -0.06 0.10 0.14 -0.55 8.29 7.92 3hptC1 TYR 108 HA 0.00 0.25 0.59 -0.75 4.56 4.64 3hptC1 TYR 108 HB2 -0.00 -0.03 0.00 -0.04 3.06 2.99 3hptC1 TYR 108 HB3 -0.00 0.18 -0.25 -0.04 2.98 2.87 3hptC1 TYR 108 HD2 -0.00 0.02 -0.17 -0.04 7.15 6.95 3hptC1 TYR 108 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.66 3hptC1 THR 109 H 0.14 0.42 0.22 -0.55 8.28 8.51 3hptC1 THR 109 HA -0.12 0.15 0.87 -0.75 4.39 4.52 3hptC1 THR 109 HB 0.02 -0.11 0.04 -0.04 4.32 4.23 3hptC1 THR 109 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.10 3hptC1 CYS 110 H -0.03 0.23 0.18 -0.55 8.50 8.34 3hptC1 CYS 110 HA 0.06 0.34 0.84 -0.75 4.58 5.06 3hptC1 CYS 110 HB2 0.03 0.13 0.04 -0.04 2.97 3.13 3hptC1 CYS 110 HB3 0.04 -0.03 -0.25 -0.04 2.97 2.69 3hptC1 THR 111 H 0.03 0.59 0.18 -0.55 8.28 8.53 3hptC1 THR 111 HA 0.02 0.13 0.85 -0.75 4.39 4.64 3hptC1 THR 111 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 3hptC1 THR 111 HG23 0.02 0.03 0.00 -0.04 1.22 1.23 3hptC1 CYS 112 H 0.04 0.12 0.07 -0.55 8.50 8.19 3hptC1 CYS 112 HA 0.05 0.09 0.39 -0.75 4.58 4.36 3hptC1 CYS 112 HB2 0.09 0.08 0.04 -0.04 2.97 3.14 3hptC1 CYS 112 HB3 0.15 0.03 -0.04 -0.04 2.97 3.08 3hptC1 LEU 113 H 0.11 0.19 0.09 -0.55 8.37 8.22 3hptC1 LEU 113 HA 0.08 0.07 0.63 -0.75 4.35 4.37 3hptC1 LEU 113 HB2 0.23 0.08 0.07 -0.04 1.64 1.98 3hptC1 LEU 113 HB3 0.19 0.06 0.04 -0.04 1.64 1.89 3hptC1 LEU 113 HG 0.07 -0.01 0.03 -0.04 1.64 1.69 3hptC1 LEU 113 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 3hptC1 LEU 113 HD23 0.01 0.08 -0.05 -0.04 0.89 0.89 3hptC1 GLU 114 H 0.06 0.12 0.16 -0.55 8.60 8.38 3hptC1 GLU 114 HA 0.01 0.05 0.62 -0.75 4.29 4.22 3hptC1 GLU 114 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 3hptC1 GLU 114 HB3 -0.01 0.01 0.16 -0.04 1.99 2.11 3hptC1 GLU 114 HG2 -0.04 -0.00 -0.04 -0.04 2.34 2.21 3hptC1 GLU 114 HG3 -0.01 0.01 0.07 -0.04 2.34 2.36 3hptC1 GLY 115 H -0.07 0.15 0.21 -0.55 8.43 8.17 3hptC1 GLY 115 HA2 -0.27 -0.07 0.37 -0.51 4.01 3.52 3hptC1 GLY 115 HA3 -0.53 0.23 0.84 -0.51 4.01 4.04 3hptC1 PHE 116 H 0.03 0.43 0.10 -0.55 8.34 8.35 3hptC1 PHE 116 HA 0.10 0.22 1.03 -0.75 4.62 5.22 3hptC1 PHE 116 HB2 0.03 -0.04 -0.03 -0.04 3.15 3.08 3hptC1 PHE 116 HB3 0.08 0.16 0.00 -0.04 3.06 3.26 3hptC1 PHE 116 HD2 0.13 -0.01 -0.28 -0.04 7.28 7.09 3hptC1 PHE 116 HE2 -0.17 -0.02 -0.08 -0.04 7.38 7.07 3hptC1 PHE 116 HZ -0.20 -0.04 -0.04 -0.04 7.32 7.00 3hptC1 GLU 117 H 0.23 0.74 0.26 -0.55 8.60 9.28 3hptC1 GLU 117 HA 0.09 0.17 0.61 -0.75 4.29 4.41 3hptC1 GLU 117 HB2 0.05 -0.09 0.14 -0.04 2.09 2.14 3hptC1 GLU 117 HB3 0.06 0.07 -0.23 -0.04 1.99 1.84 3hptC1 GLU 117 HG2 0.08 0.07 -0.33 -0.04 2.34 2.12 3hptC1 GLU 117 HG3 0.05 -0.06 -0.33 -0.04 2.34 1.97 3hptC1 GLY 118 H 0.04 0.16 0.10 -0.55 8.43 8.18 3hptC1 GLY 118 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 3hptC1 GLY 118 HA3 0.04 0.10 0.79 -0.51 4.01 4.43 3hptC1 LYS 119 H 0.00 0.17 0.15 -0.55 8.42 8.18 3hptC1 LYS 119 HA -0.02 0.11 0.36 -0.75 4.32 4.00 3hptC1 ASN 120 H 0.03 -0.05 -0.32 -0.55 8.53 7.64 3hptC1 ASN 120 HA 0.06 0.27 0.80 -0.75 4.76 5.14 3hptC1 ASN 120 HB2 0.04 -0.11 0.05 -0.04 2.88 2.83 3hptC1 ASN 120 HB3 0.06 0.17 0.27 -0.04 2.79 3.25 3hptC1 ASN 120 HD21 0.29 -0.06 -0.06 -0.04 7.03 7.16 3hptC1 ASN 120 HD22 0.15 0.65 0.11 -0.04 7.74 8.61 3hptC1 CYS 121 H 0.05 0.49 -0.49 -0.55 8.50 7.99 3hptC1 CYS 121 HA 0.10 0.04 0.03 -0.75 4.58 4.00 3hptC1 CYS 121 HB2 -0.02 0.37 -0.08 -0.04 2.97 3.20 3hptC1 CYS 121 HB3 0.05 -0.07 0.00 -0.04 2.97 2.92 3hptC1 GLU 122 H 0.06 -0.08 -0.32 -0.55 8.60 7.71 3hptC1 GLU 122 HA 0.06 0.14 0.39 -0.75 4.29 4.13 3hptC1 GLU 122 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 3hptC1 GLU 122 HB3 0.03 0.03 -0.06 -0.04 1.99 1.95 3hptC1 GLU 122 HG2 0.01 0.05 -0.30 -0.04 2.34 2.06 3hptC1 GLU 122 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 3hptC1 LEU 123 H 0.15 0.42 -0.16 -0.55 8.37 8.23 3hptC1 LEU 123 HA -0.01 0.16 0.89 -0.75 4.35 4.63 3hptC1 LEU 123 HB2 0.08 -0.05 -0.16 -0.04 1.64 1.46 3hptC1 LEU 123 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 3hptC1 LEU 123 HG 0.03 -0.13 -0.10 -0.04 1.64 1.40 3hptC1 LEU 123 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 3hptC1 LEU 123 HD23 -0.03 0.05 -0.15 -0.04 0.89 0.72 3hptC1 PHE 124 H -0.04 0.13 0.13 -0.55 8.34 8.00 3hptC1 PHE 124 HA -0.08 0.24 0.75 -0.75 4.62 4.78 3hptC1 PHE 124 HB2 -0.02 0.00 0.13 -0.04 3.15 3.22 3hptC1 PHE 124 HB3 -0.11 0.06 0.12 -0.04 3.06 3.08 3hptC1 PHE 124 HD2 0.17 0.00 -0.11 -0.04 7.28 7.30 3hptC1 PHE 124 HE2 0.16 -0.01 -0.02 -0.04 7.38 7.47 3hptC1 PHE 124 HZ 0.11 -0.02 0.00 -0.04 7.32 7.37 3hptC1 THR 125 H -0.05 0.39 -0.10 -0.55 8.28 7.98 3hptC1 THR 125 HA 0.03 0.09 0.52 -0.75 4.39 4.27 3hptC1 THR 125 HB -0.02 0.02 -0.07 -0.04 4.32 4.21 3hptC1 THR 125 HG23 0.02 -0.01 -0.28 -0.04 1.22 0.91 3hptC1 ARG 126 H -0.12 0.12 0.03 -0.55 8.46 7.94 3hptC1 ARG 126 HA -0.04 0.05 0.49 -0.75 4.34 4.08 3hptC1 LYS 127 H -0.01 0.23 0.24 -0.55 8.42 8.32 3hptC1 LYS 127 HA 0.05 0.10 0.66 -0.75 4.32 4.37 3hptC1 LYS 127 HB2 0.02 -0.11 0.14 -0.04 1.87 1.87 3hptC1 LYS 127 HB3 0.03 0.13 -0.23 -0.04 1.79 1.68 3hptC1 LYS 127 HG2 0.00 0.20 -0.06 -0.04 1.46 1.56 3hptC1 LYS 127 HG3 -0.00 -0.08 -0.18 -0.04 1.46 1.16 3hptC1 LYS 127 HD2 0.00 -0.09 -0.18 -0.04 1.69 1.37 3hptC1 LYS 127 HD3 0.00 0.18 -0.05 -0.04 1.68 1.78 3hptC1 LYS 127 HE2 0.01 -0.11 -0.14 -0.04 2.99 2.70 3hptC1 LYS 127 HE3 0.02 -0.00 -0.14 -0.04 2.99 2.82 3hptC1 LEU 128 H 0.02 0.11 0.13 -0.55 8.37 8.09 3hptC1 LEU 128 HA -0.00 0.25 0.74 -0.75 4.35 4.58 3hptC1 LEU 128 HB2 0.01 -0.02 0.04 -0.04 1.64 1.64 3hptC1 LEU 128 HB3 0.01 -0.11 0.09 -0.04 1.64 1.59 3hptC1 LEU 128 HG 0.01 0.01 -0.29 -0.04 1.64 1.33 3hptC1 LEU 128 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 3hptC1 LEU 128 HD23 -0.01 0.06 -0.19 -0.04 0.89 0.71 3hptC1 CYS 129 H 0.00 0.17 0.00 -0.55 8.50 8.13 3hptC1 CYS 129 HA 0.01 0.13 0.01 -0.75 4.58 3.97 3hptC1 CYS 129 HB2 0.02 -0.02 -0.07 -0.04 2.97 2.86 3hptC1 CYS 129 HB3 0.03 0.09 -0.06 -0.04 2.97 2.98 3hptC1 SER 130 H 0.01 0.01 -0.45 -0.55 8.46 7.49 3hptC1 SER 130 HA 0.01 0.12 0.40 -0.75 4.49 4.27 3hptC1 SER 130 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 3hptC1 SER 130 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 3hptC1 LEU 131 H 0.01 0.43 -0.38 -0.55 8.37 7.88 3hptC1 LEU 131 HA 0.00 0.16 0.95 -0.75 4.35 4.71 3hptC1 LEU 131 HB2 0.00 -0.02 -0.09 -0.04 1.64 1.49 3hptC1 LEU 131 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 3hptC1 LEU 131 HG 0.00 0.03 -0.23 -0.04 1.64 1.39 3hptC1 LEU 131 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3hptC1 LEU 131 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 3hptC1 ASP 132 H 0.00 0.20 0.10 -0.55 8.40 8.15 3hptC1 ASP 132 HA -0.00 0.07 0.29 -0.75 4.63 4.24 3hptC1 ASP 132 HB2 0.00 0.13 -0.11 -0.04 2.71 2.69 3hptC1 ASP 132 HB3 -0.00 0.03 0.17 -0.04 2.70 2.86 3hptC1 ASN 133 H 0.01 0.11 -0.43 -0.55 8.53 7.67 3hptC1 ASN 133 HA 0.01 0.20 0.25 -0.75 4.76 4.47 3hptC1 ASN 133 HB2 0.01 -0.08 -0.12 -0.04 2.88 2.64 3hptC1 ASN 133 HB3 -0.00 0.20 -0.02 -0.04 2.79 2.93 3hptC1 ASN 133 HD21 0.02 0.55 -0.11 -0.04 7.03 7.44 3hptC1 ASN 133 HD22 -0.01 0.45 -0.12 -0.04 7.74 8.02 3hptC1 GLY 134 H 0.00 0.51 -0.43 -0.55 8.43 7.97 3hptC1 GLY 134 HA2 -0.00 0.07 0.06 -0.51 4.01 3.63 3hptC1 GLY 134 HA3 -0.01 -0.07 0.22 -0.51 4.01 3.65 3hptC1 ASP 135 H -0.00 0.57 -0.35 -0.55 8.40 8.07 3hptC1 ASP 135 HA -0.01 0.04 0.22 -0.75 4.63 4.12 3hptC1 ASP 135 HB2 -0.01 0.23 0.06 -0.04 2.71 2.95 3hptC1 ASP 135 HB3 -0.01 -0.10 0.13 -0.04 2.70 2.68 3hptC1 CYS 136 H -0.01 0.39 -0.58 -0.55 8.50 7.75 3hptC1 CYS 136 HA -0.03 0.03 0.61 -0.75 4.58 4.45 3hptC1 CYS 136 HB2 0.00 0.09 -0.15 -0.04 2.97 2.87 3hptC1 CYS 136 HB3 -0.02 -0.07 -0.05 -0.04 2.97 2.80 3hptC1 ASP 137 H -0.05 0.49 0.12 -0.55 8.40 8.41 3hptC1 ASP 137 HA -0.06 0.06 0.49 -0.75 4.63 4.37 3hptC1 ASP 137 HB2 -0.09 0.11 0.20 -0.04 2.71 2.89 3hptC1 ASP 137 HB3 -0.14 -0.01 -0.03 -0.04 2.70 2.48 3hptC1 GLN 138 H -0.13 0.12 -0.18 -0.55 8.47 7.73 3hptC1 GLN 138 HA -0.16 0.20 0.87 -0.75 4.36 4.52 3hptC1 GLN 138 HB2 -0.51 0.13 0.27 -0.04 2.15 2.00 3hptC1 GLN 138 HB3 -0.82 -0.08 0.14 -0.04 2.02 1.22 3hptC1 GLN 138 HG2 -0.34 0.12 -0.08 -0.04 2.40 2.06 3hptC1 GLN 138 HG3 -0.35 -0.07 -0.36 -0.04 2.39 1.57 3hptC1 GLN 138 HE21 -2.29 0.02 -0.09 -0.04 6.97 4.57 3hptC1 GLN 138 HE22 -0.72 0.07 -0.08 -0.04 7.69 6.92 3hptC1 PHE 139 H -0.48 0.31 0.16 -0.55 8.34 7.78 3hptC1 PHE 139 HA -0.00 0.11 0.46 -0.75 4.62 4.43 3hptC1 PHE 139 HB2 0.03 -0.09 -0.10 -0.04 3.15 2.96 3hptC1 PHE 139 HB3 0.03 0.03 -0.03 -0.04 3.06 3.05 3hptC1 PHE 139 HD2 -0.01 0.04 -0.25 -0.04 7.28 7.02 3hptC1 PHE 139 HE2 -0.01 0.05 -0.22 -0.04 7.38 7.16 3hptC1 PHE 139 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 3hptC1 CYS 140 H 0.17 0.22 0.20 -0.55 8.50 8.54 3hptC1 CYS 140 HA 0.07 0.23 0.79 -0.75 4.58 4.92 3hptC1 CYS 140 HB2 0.04 0.23 -0.08 -0.04 2.97 3.12 3hptC1 CYS 140 HB3 0.05 -0.10 0.07 -0.04 2.97 2.95 3hptC1 HIS 141 H -0.06 0.73 0.30 -0.55 8.41 8.84 3hptC1 HIS 141 HA 0.01 0.07 0.52 -0.75 4.63 4.48 3hptC1 HIS 141 HB2 0.00 -0.04 0.15 -0.04 3.26 3.33 3hptC1 HIS 141 HB3 0.01 0.03 -0.06 -0.04 3.20 3.13 3hptC1 HIS 141 HD2 0.00 0.09 -0.20 -0.04 6.97 6.81 3hptC1 HIS 141 HE1 0.03 0.01 -0.16 -0.04 7.75 7.59 3hptC1 GLU 142 H 0.10 0.15 0.16 -0.55 8.60 8.47 3hptC1 GLU 142 HA -0.09 0.39 1.03 -0.75 4.29 4.87 3hptC1 GLU 142 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 3hptC1 GLU 142 HB3 -0.00 -0.07 -0.08 -0.04 1.99 1.80 3hptC1 GLU 142 HG2 -0.02 0.09 -0.23 -0.04 2.34 2.14 3hptC1 GLU 142 HG3 -0.01 -0.05 -0.30 -0.04 2.34 1.93 3hptC1 GLU 143 H -0.06 0.92 0.24 -0.55 8.60 9.15 3hptC1 GLU 143 HA 0.03 0.08 0.84 -0.75 4.29 4.49 3hptC1 GLU 143 HB2 -0.05 0.08 0.06 -0.04 2.09 2.13 3hptC1 GLU 143 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 3hptC1 GLU 143 HG2 0.13 0.03 -0.03 -0.04 2.34 2.43 3hptC1 GLU 143 HG3 0.02 -0.03 -0.37 -0.04 2.34 1.92 3hptC1 GLN 144 H 0.01 0.15 0.07 -0.55 8.47 8.15 3hptC1 GLN 144 HA 0.00 0.01 0.34 -0.75 4.36 3.96 3hptC1 ASN 145 H -0.00 0.04 -0.06 -0.55 8.53 7.97 3hptC1 ASN 145 HA -0.00 -0.04 0.20 -0.75 4.76 4.16 3hptC1 SER 146 H -0.02 0.01 -0.66 -0.55 8.46 7.24 3hptC1 SER 146 HA -0.03 0.14 0.85 -0.75 4.49 4.70 3hptC1 SER 146 HB2 -0.03 0.04 -0.09 -0.04 3.95 3.83 3hptC1 SER 146 HB3 -0.03 0.32 0.05 -0.04 3.93 4.22 3hptC1 VAL 147 H -0.04 0.19 0.18 -0.55 8.24 8.02 3hptC1 VAL 147 HA -0.09 0.08 0.72 -0.75 4.13 4.08 3hptC1 VAL 147 HB -0.04 0.02 0.19 -0.04 2.12 2.25 3hptC1 VAL 147 HG13 -0.04 0.04 -0.18 -0.04 0.97 0.74 3hptC1 VAL 147 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.82 3hptC1 VAL 148 H -0.28 0.73 0.41 -0.55 8.24 8.55 3hptC1 VAL 148 HA -0.10 0.18 0.82 -0.75 4.13 4.26 3hptC1 VAL 148 HB -0.83 -0.08 0.06 -0.04 2.12 1.23 3hptC1 VAL 148 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 3hptC1 VAL 148 HG23 -0.11 0.00 -0.12 -0.04 0.95 0.68 3hptC1 CYS 149 H -0.03 0.25 0.14 -0.55 8.50 8.32 3hptC1 CYS 149 HA 0.04 0.23 0.96 -0.75 4.58 5.05 3hptC1 CYS 149 HB2 -0.01 0.15 0.10 -0.04 2.97 3.17 3hptC1 CYS 149 HB3 -0.01 -0.02 0.15 -0.04 2.97 3.05 3hptC1 SER 150 H 0.09 0.56 0.23 -0.55 8.46 8.80 3hptC1 SER 150 HA 0.05 0.12 0.40 -0.75 4.49 4.30 3hptC1 SER 150 HB2 0.17 -0.06 0.12 -0.04 3.95 4.15 3hptC1 SER 150 HB3 0.17 0.12 -0.07 -0.04 3.93 4.10 3hptC1 CYS 151 H 0.03 0.28 0.13 -0.55 8.50 8.39 3hptC1 CYS 151 HA -0.60 0.07 0.89 -0.75 4.58 4.19 3hptC1 CYS 151 HB2 -0.02 0.09 -0.25 -0.04 2.97 2.75 3hptC1 CYS 151 HB3 -0.20 0.03 -0.12 -0.04 2.97 2.64 3hptC1 ALA 152 H -0.57 0.11 0.07 -0.55 8.40 7.47 3hptC1 ALA 152 HA 0.30 0.05 0.48 -0.75 4.34 4.41 3hptC1 ALA 152 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 3hptC1 ARG 153 H 0.16 0.07 0.16 -0.55 8.46 8.30 3hptC1 ARG 153 HA 0.10 0.09 0.44 -0.75 4.34 4.21 3hptC1 ARG 153 HB2 0.09 -0.00 0.17 -0.04 1.90 2.12 3hptC1 ARG 153 HB3 0.08 0.01 0.07 -0.04 1.80 1.91 3hptC1 ARG 153 HG2 0.05 -0.05 0.13 -0.04 1.67 1.77 3hptC1 ARG 153 HG3 0.05 0.02 0.06 -0.04 1.67 1.76 3hptC1 GLY 154 H 0.06 0.17 0.20 -0.55 8.43 8.31 3hptC1 GLY 154 HA2 -0.03 -0.00 0.33 -0.51 4.01 3.80 3hptC1 GLY 154 HA3 -0.04 0.11 0.74 -0.51 4.01 4.31 3hptC1 TYR 155 H 0.17 0.39 0.01 -0.55 8.29 8.31 3hptC1 TYR 155 HA -0.02 0.26 0.61 -0.75 4.56 4.66 3hptC1 TYR 155 HB2 -0.06 0.09 -0.14 -0.04 3.06 2.91 3hptC1 TYR 155 HB3 -0.05 -0.06 -0.24 -0.04 2.98 2.58 3hptC1 TYR 155 HD2 -0.04 0.04 -0.53 -0.04 7.15 6.58 3hptC1 TYR 155 HE2 -0.03 0.04 -0.09 -0.04 6.85 6.73 3hptC1 THR 156 H 0.08 0.71 0.21 -0.55 8.28 8.73 3hptC1 THR 156 HA 0.05 0.15 0.86 -0.75 4.39 4.70 3hptC1 THR 156 HB 0.03 0.05 0.04 -0.04 4.32 4.39 3hptC1 THR 156 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 3hptC1 LEU 157 H 0.03 0.14 0.08 -0.55 8.37 8.07 3hptC1 LEU 157 HA 0.00 0.16 0.57 -0.75 4.35 4.33 3hptC1 LEU 157 HB2 0.02 -0.07 0.06 -0.04 1.64 1.61 3hptC1 LEU 157 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 3hptC1 LEU 157 HG 0.00 -0.01 -0.20 -0.04 1.64 1.39 3hptC1 LEU 157 HD13 -0.01 0.03 -0.42 -0.04 0.93 0.48 3hptC1 LEU 157 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 3hptC1 ALA 158 H 0.00 0.58 0.17 -0.55 8.40 8.60 3hptC1 ALA 158 HA 0.01 0.10 0.37 -0.75 4.34 4.07 3hptC1 ALA 158 HB3 0.00 -0.05 0.07 -0.04 1.41 1.39 3hptC1 ASP 159 H 0.00 0.13 0.16 -0.55 8.40 8.15 3hptC1 ASP 159 HA 0.00 0.19 0.53 -0.75 4.63 4.60 3hptC1 ASP 159 HB2 -0.00 -0.05 0.13 -0.04 2.71 2.75 3hptC1 ASP 159 HB3 -0.00 0.05 0.05 -0.04 2.70 2.77 3hptC1 ASN 160 H -0.00 0.01 -0.11 -0.55 8.53 7.88 3hptC1 ASN 160 HA -0.01 0.15 0.43 -0.75 4.76 4.58 3hptC1 ASN 160 HB2 -0.01 0.10 0.12 -0.04 2.88 3.05 3hptC1 ASN 160 HB3 -0.00 -0.01 0.10 -0.04 2.79 2.83 3hptC1 ASN 160 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.96 3hptC1 ASN 160 HD22 -0.01 0.09 0.02 -0.04 7.74 7.80 3hptC1 GLY 161 H -0.00 0.31 -0.97 -0.55 8.43 7.22 3hptC1 GLY 161 HA2 -0.00 0.10 0.18 -0.51 4.01 3.77 3hptC1 GLY 161 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 3hptC1 LYS 162 H -0.01 -0.19 -0.42 -0.55 8.42 7.24 3hptC1 LYS 162 HA -0.02 0.21 0.90 -0.75 4.32 4.66 3hptC1 LYS 162 HB2 -0.02 -0.18 0.02 -0.04 1.87 1.65 3hptC1 LYS 162 HB3 -0.02 0.24 0.01 -0.04 1.79 1.98 3hptC1 LYS 162 HG2 -0.02 0.08 -0.16 -0.04 1.46 1.32 3hptC1 LYS 162 HG3 -0.01 0.16 -0.24 -0.04 1.46 1.32 3hptC1 LYS 162 HD2 -0.01 -0.11 -0.03 -0.04 1.69 1.50 3hptC1 LYS 162 HD3 -0.01 0.15 -0.00 -0.04 1.68 1.77 3hptC1 LYS 162 HE2 -0.02 0.08 -0.04 -0.04 2.99 2.97 3hptC1 LYS 162 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3hptC1 ALA 163 H -0.01 -0.04 0.07 -0.55 8.40 7.87 3hptC1 ALA 163 HA -0.03 0.13 0.50 -0.75 4.34 4.18 3hptC1 ALA 163 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3hptC1 CYS 164 H -0.03 0.23 0.16 -0.55 8.50 8.30 3hptC1 CYS 164 HA 0.01 0.21 0.87 -0.75 4.58 4.91 3hptC1 CYS 164 HB2 -0.21 0.02 0.07 -0.04 2.97 2.81 3hptC1 CYS 164 HB3 -0.18 0.02 -0.14 -0.04 2.97 2.63 3hptC1 ILE 165 H 0.08 0.83 0.25 -0.55 8.25 8.86 3hptC1 ILE 165 HA 0.07 0.17 0.74 -0.75 4.18 4.41 3hptC1 ILE 165 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 3hptC1 ILE 165 HG12 0.03 0.04 -0.10 -0.04 1.49 1.42 3hptC1 ILE 165 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.08 3hptC1 ILE 165 HG23 0.00 0.07 -0.07 -0.04 0.93 0.89 3hptC1 ILE 165 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.65 3hptC1 PRO 166 HA -0.48 0.19 0.63 -0.51 4.44 4.27 3hptC1 PRO 166 HB2 -0.14 0.01 0.04 -0.04 2.28 2.15 3hptC1 PRO 166 HB3 -0.31 0.08 0.20 -0.04 2.02 1.95 3hptC1 PRO 166 HG2 -0.05 0.02 0.10 -0.04 2.03 2.07 3hptC1 PRO 166 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 3hptC1 PRO 166 HD2 -0.00 0.05 0.24 -0.04 3.68 3.92 3hptC1 PRO 166 HD3 0.10 0.30 0.36 -0.04 3.65 4.37 3hptC1 THR 167 H -0.21 0.41 0.27 -0.55 8.28 8.20 3hptC1 THR 167 HA -0.06 0.18 0.78 -0.75 4.39 4.54 3hptC1 THR 167 HB -0.03 -0.02 0.12 -0.04 4.32 4.34 3hptC1 THR 167 HG23 -0.03 0.00 -0.24 -0.04 1.22 0.91 3hptC1 GLY 168 H -0.13 0.25 0.00 -0.55 8.43 8.01 3hptC1 GLY 168 HA2 -0.06 0.11 0.30 -0.51 4.01 3.84 3hptC1 GLY 168 HA3 -0.05 0.05 0.38 -0.51 4.01 3.88 3hptC1 PRO 169 HA -0.23 0.11 0.39 -0.51 4.44 4.21 3hptC1 PRO 169 HB2 -0.66 0.04 0.05 -0.04 2.28 1.67 3hptC1 PRO 169 HB3 -0.22 0.01 0.10 -0.04 2.02 1.88 3hptC1 PRO 169 HG2 -0.07 0.05 0.01 -0.04 2.03 1.98 3hptC1 PRO 169 HG3 -0.07 0.04 0.06 -0.04 2.03 2.02 3hptC1 PRO 169 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 3hptC1 PRO 169 HD3 -0.06 0.14 0.18 -0.04 3.65 3.87 3hptC1 TYR 170 H -0.04 0.01 -0.45 -0.55 8.29 7.26 3hptC1 TYR 170 HA -0.03 0.27 0.85 -0.75 4.56 4.90 3hptC1 TYR 170 HB2 -0.03 -0.06 0.07 -0.04 3.06 3.00 3hptC1 TYR 170 HB3 -0.02 0.01 0.10 -0.04 2.98 3.03 3hptC1 TYR 170 HD2 -0.01 -0.00 -0.02 -0.04 7.15 7.07 3hptC1 TYR 170 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 3hptC1 PRO 171 HA -0.16 0.03 0.43 -0.51 4.44 4.23 3hptC1 PRO 171 HB2 -0.72 0.09 -0.01 -0.04 2.28 1.60 3hptC1 PRO 171 HB3 -0.59 -0.04 0.16 -0.04 2.02 1.51 3hptC1 PRO 171 HG2 -0.03 0.04 -0.05 -0.04 2.03 1.94 3hptC1 PRO 171 HG3 -0.17 0.02 0.05 -0.04 2.03 1.89 3hptC1 PRO 171 HD2 -0.07 0.16 -0.07 -0.04 3.68 3.66 3hptC1 PRO 171 HD3 -0.15 0.20 -0.18 -0.04 3.65 3.48 3hptC1 CYS 172 H 0.05 0.13 0.13 -0.55 8.50 8.26 3hptC1 CYS 172 HA 0.09 0.05 0.41 -0.75 4.58 4.37 3hptC1 CYS 172 HB2 0.10 -0.03 0.08 -0.04 2.97 3.08 3hptC1 CYS 172 HB3 0.10 0.03 0.13 -0.04 2.97 3.19 3hptC1 GLY 173 H 0.08 0.13 0.14 -0.55 8.43 8.24 3hptC1 GLY 173 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 3hptC1 GLY 173 HA3 0.08 0.05 0.12 -0.51 4.01 3.75 3hptC1 LYS 174 H 0.09 0.28 -0.35 -0.55 8.42 7.88 3hptC1 LYS 174 HA 0.05 0.10 0.93 -0.75 4.32 4.65 3hptC1 LYS 174 HB2 0.05 0.06 -0.01 -0.04 1.87 1.94 3hptC1 LYS 174 HB3 0.04 0.07 0.01 -0.04 1.79 1.86 3hptC1 LYS 174 HG2 0.14 0.05 -0.32 -0.04 1.46 1.29 3hptC1 LYS 174 HG3 0.10 -0.02 -0.08 -0.04 1.46 1.42 3hptC1 LYS 174 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 3hptC1 LYS 174 HD3 0.05 -0.01 0.06 -0.04 1.68 1.74 3hptC1 LYS 174 HE2 0.04 -0.04 0.00 -0.04 2.99 2.95 3hptC1 LYS 174 HE3 0.04 0.03 -0.04 -0.04 2.99 2.99 3hptC1 GLN 175 H 0.04 0.12 0.08 -0.55 8.47 8.16 3hptC1 GLN 175 HA 0.04 0.01 0.53 -0.75 4.36 4.19 3hptC1 GLN 175 HB2 0.02 -0.00 0.06 -0.04 2.15 2.19 3hptC1 GLN 175 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 3hptC1 GLN 175 HG2 0.03 0.00 0.02 -0.04 2.40 2.40 3hptC1 GLN 175 HG3 0.03 0.01 0.06 -0.04 2.39 2.45 3hptC1 GLN 175 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 3hptC1 GLN 175 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 3hptC1 THR 176 H 0.06 0.08 0.14 -0.55 8.28 8.01 3hptC1 THR 176 HA 0.08 0.13 0.57 -0.75 4.39 4.42 3hptC1 THR 176 HB 0.24 0.11 0.03 -0.04 4.32 4.65 3hptC1 THR 176 HG23 0.19 0.01 0.05 -0.04 1.22 1.42 3hptC1 LEU 177 H 0.01 0.20 0.20 -0.55 8.37 8.23 3hptC1 LEU 177 HA 0.02 0.11 0.57 -0.75 4.35 4.29 3hptC1 LEU 177 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.65 3hptC1 LEU 177 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 3hptC1 LEU 177 HG -0.00 0.09 0.03 -0.04 1.64 1.72 3hptC1 LEU 177 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 3hptC1 LEU 177 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3hptC1 GLU 178 H 0.04 0.23 -0.10 -0.55 8.60 8.23 3hptC1 GLU 178 HA 0.04 0.18 0.40 -0.75 4.29 4.16 3hptC1 GLU 178 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 3hptC1 GLU 178 HB3 0.01 0.12 -0.23 -0.04 1.99 1.85 3hptC1 GLU 178 HG2 -0.05 -0.08 -0.04 -0.04 2.34 2.13 3hptC1 GLU 178 HG3 -0.03 0.02 0.01 -0.04 2.34 2.30