============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 7 1.000 15.397 -5.316 36.473 -99.200 -91.000 PHE 24 1.000 15.506 -4.400 30.998 -99.200 -91.000 TRP 33 1.040 6.337 3.144 33.376 -99.200 -91.000 TRP6 33 1.020 7.780 2.052 34.896 -99.200 -91.000 TRP 48 1.040 8.139 -0.513 21.436 -99.200 -91.000 TRP6 48 1.020 8.062 1.853 21.480 -99.200 -91.000 TYR 61 0.840 12.565 5.806 43.976 -99.200 -91.000 HIS 64 0.900 4.478 9.622 44.824 -99.200 -91.000 TYR 67 0.840 8.115 4.576 42.409 -99.200 -91.000 PHE 77 1.000 10.619 -0.540 42.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z93B1 ALA 112 HA 0.01 0.00 0.22 -0.75 4.34 3.82 2z93B1 ALA 112 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 2z93B1 PRO 113 HA 0.03 0.01 0.47 -0.51 4.44 4.44 2z93B1 PRO 113 HB2 0.03 -0.07 -0.05 -0.04 2.28 2.15 2z93B1 PRO 113 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 2z93B1 PRO 113 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2z93B1 PRO 113 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2z93B1 PRO 113 HD2 0.01 0.06 0.18 -0.04 3.68 3.89 2z93B1 PRO 113 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 2z93B1 THR 114 H 0.03 0.13 0.14 -0.55 8.28 8.04 2z93B1 THR 114 HA 0.02 0.13 0.78 -0.75 4.39 4.57 2z93B1 THR 114 HB 0.04 -0.05 0.18 -0.04 4.32 4.45 2z93B1 THR 114 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.12 2z93B1 VAL 115 H 0.02 0.19 0.10 -0.55 8.24 8.00 2z93B1 VAL 115 HA 0.06 0.46 0.89 -0.75 4.13 4.78 2z93B1 VAL 115 HB -0.02 -0.06 -0.05 -0.04 2.12 1.95 2z93B1 VAL 115 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2z93B1 VAL 115 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.87 2z93B1 SER 116 H 0.11 0.58 0.36 -0.55 8.46 8.97 2z93B1 SER 116 HA -0.04 0.09 0.76 -0.75 4.49 4.55 2z93B1 SER 116 HB2 0.51 -0.06 0.08 -0.04 3.95 4.44 2z93B1 SER 116 HB3 0.15 0.01 0.02 -0.04 3.93 4.07 2z93B1 ILE 117 H -0.26 0.20 0.18 -0.55 8.25 7.82 2z93B1 ILE 117 HA 0.03 0.31 1.18 -0.75 4.18 4.94 2z93B1 ILE 117 HB -0.01 -0.02 -0.11 -0.04 1.89 1.71 2z93B1 ILE 117 HG12 0.44 0.01 -0.27 -0.04 1.49 1.64 2z93B1 ILE 117 HG13 0.29 0.06 -0.07 -0.04 1.21 1.45 2z93B1 ILE 117 HG23 0.06 -0.03 -0.15 -0.04 0.93 0.77 2z93B1 ILE 117 HD13 0.29 -0.05 -0.16 -0.04 0.88 0.92 2z93B1 PHE 118 H 0.22 0.74 0.37 -0.55 8.34 9.11 2z93B1 PHE 118 HA -0.16 0.20 0.98 -0.75 4.62 4.88 2z93B1 PHE 118 HB2 -0.11 -0.11 0.10 -0.04 3.15 2.98 2z93B1 PHE 118 HB3 -0.10 0.06 0.05 -0.04 3.06 3.03 2z93B1 PHE 118 HD2 -0.12 0.08 -0.16 -0.04 7.28 7.03 2z93B1 PHE 118 HE2 0.13 -0.02 -0.14 -0.04 7.38 7.32 2z93B1 PHE 118 HZ 0.15 -0.01 -0.08 -0.04 7.32 7.35 2z93B1 PRO 119 HA -0.21 0.10 0.59 -0.51 4.44 4.41 2z93B1 PRO 119 HB2 -0.30 0.08 -0.03 -0.04 2.28 1.99 2z93B1 PRO 119 HB3 -0.56 0.03 0.06 -0.04 2.02 1.50 2z93B1 PRO 119 HG2 -0.63 0.04 0.02 -0.04 2.03 1.42 2z93B1 PRO 119 HG3 -2.48 0.02 -0.07 -0.04 2.03 -0.54 2z93B1 PRO 119 HD2 -0.22 0.08 0.18 -0.04 3.68 3.68 2z93B1 PRO 119 HD3 -0.44 0.20 0.23 -0.04 3.65 3.60 2z93B1 PRO 120 HA -0.17 0.06 0.56 -0.51 4.44 4.39 2z93B1 PRO 120 HB2 -0.40 0.03 0.05 -0.04 2.28 1.92 2z93B1 PRO 120 HB3 -0.30 -0.11 0.17 -0.04 2.02 1.73 2z93B1 PRO 120 HG2 -1.27 0.02 -0.04 -0.04 2.03 0.70 2z93B1 PRO 120 HG3 -0.42 0.12 -0.24 -0.04 2.03 1.45 2z93B1 PRO 120 HD2 -0.40 0.09 0.14 -0.04 3.68 3.47 2z93B1 PRO 120 HD3 -0.17 0.11 0.14 -0.04 3.65 3.69 2z93B1 SER 121 H -0.10 0.04 0.22 -0.55 8.46 8.08 2z93B1 SER 121 HA -0.05 0.21 0.59 -0.75 4.49 4.49 2z93B1 SER 121 HB2 -0.04 -0.05 0.16 -0.04 3.95 3.99 2z93B1 SER 121 HB3 -0.05 0.16 0.14 -0.04 3.93 4.14 2z93B1 SER 122 H -0.03 0.20 0.17 -0.55 8.46 8.25 2z93B1 SER 122 HA -0.02 0.15 0.41 -0.75 4.49 4.28 2z93B1 SER 122 HB2 -0.01 0.05 0.04 -0.04 3.95 3.99 2z93B1 SER 122 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 2z93B1 GLU 123 H -0.03 0.07 -0.10 -0.55 8.60 7.99 2z93B1 GLU 123 HA -0.02 0.11 0.34 -0.75 4.29 3.96 2z93B1 GLU 123 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.02 2z93B1 GLU 123 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 2z93B1 GLU 123 HG2 -0.02 0.06 0.02 -0.04 2.34 2.37 2z93B1 GLU 123 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 2z93B1 GLN 124 H -0.05 0.03 -0.25 -0.55 8.47 7.66 2z93B1 GLN 124 HA -0.04 0.06 0.38 -0.75 4.36 4.00 2z93B1 GLN 124 HB2 -0.06 -0.02 0.08 -0.04 2.15 2.10 2z93B1 GLN 124 HB3 -0.09 0.06 0.13 -0.04 2.02 2.08 2z93B1 GLN 124 HG2 -0.09 0.29 -0.43 -0.04 2.40 2.13 2z93B1 GLN 124 HG3 -0.06 -0.03 -0.08 -0.04 2.39 2.18 2z93B1 GLN 124 HE21 -0.09 0.04 -0.10 -0.04 6.97 6.77 2z93B1 GLN 124 HE22 -0.07 0.02 -0.13 -0.04 7.69 7.46 2z93B1 LEU 125 H -0.07 0.51 -0.09 -0.55 8.37 8.17 2z93B1 LEU 125 HA -0.05 0.15 0.42 -0.75 4.35 4.11 2z93B1 LEU 125 HB2 -0.03 0.06 0.13 -0.04 1.64 1.76 2z93B1 LEU 125 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 2z93B1 LEU 125 HG -0.13 0.08 -0.04 -0.04 1.64 1.52 2z93B1 LEU 125 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2z93B1 LEU 125 HD23 -0.15 0.05 0.02 -0.04 0.89 0.77 2z93B1 THR 126 H -0.02 0.51 -0.39 -0.55 8.28 7.83 2z93B1 THR 126 HA -0.01 0.00 0.44 -0.75 4.39 4.07 2z93B1 THR 126 HB -0.02 0.23 0.17 -0.04 4.32 4.66 2z93B1 THR 126 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 2z93B1 SER 127 H -0.02 0.49 -0.17 -0.55 8.46 8.21 2z93B1 SER 127 HA -0.01 0.09 0.62 -0.75 4.49 4.43 2z93B1 SER 127 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.98 2z93B1 SER 127 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 2z93B1 GLY 128 H -0.02 0.44 -0.38 -0.55 8.43 7.92 2z93B1 GLY 128 HA2 -0.01 0.01 0.33 -0.51 4.01 3.84 2z93B1 GLY 128 HA3 -0.01 0.12 0.72 -0.51 4.01 4.33 2z93B1 GLY 129 H -0.04 0.30 -0.09 -0.55 8.43 8.06 2z93B1 GLY 129 HA2 -0.04 0.17 0.98 -0.51 4.01 4.61 2z93B1 GLY 129 HA3 -0.05 0.01 0.20 -0.51 4.01 3.66 2z93B1 ALA 130 H -0.09 0.55 0.15 -0.55 8.40 8.46 2z93B1 ALA 130 HA -0.25 0.05 0.68 -0.75 4.34 4.07 2z93B1 ALA 130 HB3 -0.30 0.02 -0.17 -0.04 1.41 0.92 2z93B1 SER 131 H -0.19 0.13 0.10 -0.55 8.46 7.95 2z93B1 SER 131 HA -0.18 0.46 1.12 -0.75 4.49 5.13 2z93B1 SER 131 HB2 -0.11 -0.06 0.02 -0.04 3.95 3.76 2z93B1 SER 131 HB3 -0.11 0.06 -0.16 -0.04 3.93 3.68 2z93B1 VAL 132 H -0.24 0.69 0.31 -0.55 8.24 8.45 2z93B1 VAL 132 HA 0.02 0.30 0.94 -0.75 4.13 4.64 2z93B1 VAL 132 HB -0.33 -0.09 0.13 -0.04 2.12 1.78 2z93B1 VAL 132 HG13 0.61 0.02 -0.10 -0.04 0.97 1.45 2z93B1 VAL 132 HG23 -0.14 0.01 -0.11 -0.04 0.95 0.66 2z93B1 VAL 133 H 0.12 0.45 0.24 -0.55 8.24 8.50 2z93B1 VAL 133 HA 0.09 0.30 1.14 -0.75 4.13 4.90 2z93B1 VAL 133 HB -0.13 -0.03 0.05 -0.04 2.12 1.97 2z93B1 VAL 133 HG13 -0.64 0.00 -0.17 -0.04 0.97 0.13 2z93B1 VAL 133 HG23 -0.09 -0.00 -0.20 -0.04 0.95 0.62 2z93B1 CYS 134 H 0.04 0.63 0.37 -0.55 8.50 8.99 2z93B1 CYS 134 HA 0.01 0.35 1.19 -0.75 4.58 5.38 2z93B1 CYS 134 HB2 -0.19 -0.05 -0.11 -0.04 2.97 2.58 2z93B1 CYS 134 HB3 -0.09 -0.09 0.14 -0.04 2.97 2.89 2z93B1 PHE 135 H 0.12 0.71 0.39 -0.55 8.34 9.00 2z93B1 PHE 135 HA 0.03 0.24 1.09 -0.75 4.62 5.22 2z93B1 PHE 135 HB2 0.16 -0.05 0.18 -0.04 3.15 3.40 2z93B1 PHE 135 HB3 0.05 0.07 0.07 -0.04 3.06 3.21 2z93B1 PHE 135 HD2 0.06 0.07 -0.01 -0.04 7.28 7.36 2z93B1 PHE 135 HE2 -0.31 -0.02 -0.09 -0.04 7.38 6.91 2z93B1 PHE 135 HZ -0.17 -0.04 -0.08 -0.04 7.32 6.99 2z93B1 LEU 136 H 0.15 1.13 0.33 -0.55 8.37 9.44 2z93B1 LEU 136 HA 0.06 0.17 0.62 -0.75 4.35 4.44 2z93B1 LEU 136 HB2 0.04 0.08 0.04 -0.04 1.64 1.76 2z93B1 LEU 136 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.59 2z93B1 LEU 136 HG -0.03 0.02 -0.37 -0.04 1.64 1.22 2z93B1 LEU 136 HD13 -0.02 -0.06 -0.38 -0.04 0.93 0.42 2z93B1 LEU 136 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 2z93B1 PRO 141 HA 0.01 -0.18 0.27 -0.51 4.44 4.03 2z93B1 PRO 141 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.16 2z93B1 PRO 141 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 2z93B1 PRO 141 HG2 0.02 0.09 0.10 -0.04 2.03 2.19 2z93B1 PRO 141 HG3 0.01 -0.03 0.04 -0.04 2.03 2.01 2z93B1 PRO 141 HD2 0.02 0.09 0.05 -0.04 3.68 3.79 2z93B1 PRO 141 HD3 0.01 -0.04 0.05 -0.04 3.65 3.62 2z93B1 LYS 142 H 0.01 0.05 0.09 -0.55 8.42 8.03 2z93B1 LYS 142 HA 0.05 0.10 0.29 -0.75 4.32 4.00 2z93B1 LYS 142 HB2 0.00 0.03 0.05 -0.04 1.87 1.90 2z93B1 LYS 142 HB3 0.01 -0.01 0.15 -0.04 1.79 1.89 2z93B1 LYS 142 HG2 -0.01 -0.12 0.07 -0.04 1.46 1.36 2z93B1 LYS 142 HG3 -0.03 0.03 -0.12 -0.04 1.46 1.30 2z93B1 LYS 142 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.66 2z93B1 LYS 142 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 2z93B1 LYS 142 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.81 2z93B1 LYS 142 HE3 -0.04 0.05 0.01 -0.04 2.99 2.96 2z93B1 ASP 143 H 0.01 -0.05 -0.26 -0.55 8.40 7.56 2z93B1 ASP 143 HA 0.01 -0.06 0.37 -0.75 4.63 4.20 2z93B1 ASP 143 HB2 0.01 0.01 0.05 -0.04 2.71 2.74 2z93B1 ASP 143 HB3 0.01 0.01 -0.04 -0.04 2.70 2.65 2z93B1 ILE 144 H 0.07 0.20 0.29 -0.55 8.25 8.27 2z93B1 ILE 144 HA 0.06 0.10 0.65 -0.75 4.18 4.23 2z93B1 ILE 144 HB 0.10 0.23 -0.20 -0.04 1.89 1.98 2z93B1 ILE 144 HG12 0.08 -0.01 -0.10 -0.04 1.49 1.42 2z93B1 ILE 144 HG13 0.06 -0.16 -0.03 -0.04 1.21 1.04 2z93B1 ILE 144 HG23 0.25 -0.01 -0.08 -0.04 0.93 1.04 2z93B1 ILE 144 HD13 0.04 0.02 0.02 -0.04 0.88 0.92 2z93B1 ASN 145 H 0.05 0.20 0.20 -0.55 8.53 8.43 2z93B1 ASN 145 HA 0.11 0.16 0.86 -0.75 4.76 5.13 2z93B1 ASN 145 HB2 0.05 0.02 -0.12 -0.04 2.88 2.78 2z93B1 ASN 145 HB3 0.03 -0.02 0.10 -0.04 2.79 2.86 2z93B1 ASN 145 HD21 0.05 -0.01 -0.02 -0.04 7.03 7.01 2z93B1 ASN 145 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.71 2z93B1 VAL 146 H 0.07 0.20 0.12 -0.55 8.24 8.08 2z93B1 VAL 146 HA -0.08 0.35 1.11 -0.75 4.13 4.75 2z93B1 VAL 146 HB -0.06 0.01 -0.13 -0.04 2.12 1.90 2z93B1 VAL 146 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.94 2z93B1 VAL 146 HG23 -0.35 -0.00 -0.24 -0.04 0.95 0.31 2z93B1 LYS 147 H -0.15 0.91 0.35 -0.55 8.42 8.97 2z93B1 LYS 147 HA 0.03 0.13 0.94 -0.75 4.32 4.68 2z93B1 LYS 147 HB2 -0.01 -0.00 -0.12 -0.04 1.87 1.71 2z93B1 LYS 147 HB3 -0.05 0.01 0.04 -0.04 1.79 1.75 2z93B1 LYS 147 HG2 0.02 0.07 -0.31 -0.04 1.46 1.20 2z93B1 LYS 147 HG3 0.04 -0.02 0.01 -0.04 1.46 1.44 2z93B1 LYS 147 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.51 2z93B1 LYS 147 HD3 0.00 -0.03 -0.14 -0.04 1.68 1.48 2z93B1 LYS 147 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2z93B1 LYS 147 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2z93B1 TRP 148 H 0.24 0.21 0.19 -0.55 7.97 8.07 2z93B1 TRP 148 HA 0.00 0.40 1.08 -0.75 4.62 5.34 2z93B1 TRP 148 HB2 0.01 0.14 0.15 -0.04 3.23 3.48 2z93B1 TRP 148 HB3 0.02 -0.02 -0.06 -0.04 3.23 3.12 2z93B1 TRP 148 HD1 0.00 0.03 -0.13 -0.04 7.22 7.08 2z93B1 TRP 148 HE1 -0.03 -0.08 -0.25 -0.04 10.20 9.80 2z93B1 TRP 148 HE3 0.07 0.01 -0.08 -0.04 7.59 7.55 2z93B1 TRP 148 HZ2 -0.03 0.17 -0.30 -0.04 7.44 7.24 2z93B1 TRP 148 HZ3 0.13 -0.03 -0.25 -0.04 7.13 6.94 2z93B1 TRP 148 HH2 0.05 -0.02 -0.49 -0.04 7.19 6.70 2z93B1 LYS 149 H 0.23 0.55 0.32 -0.55 8.42 8.98 2z93B1 LYS 149 HA 0.04 0.28 0.71 -0.75 4.32 4.60 2z93B1 LYS 149 HB2 -0.01 -0.01 -0.08 -0.04 1.87 1.73 2z93B1 LYS 149 HB3 -0.04 -0.19 -0.31 -0.04 1.79 1.21 2z93B1 LYS 149 HG2 -0.01 0.01 -0.55 -0.04 1.46 0.88 2z93B1 LYS 149 HG3 0.01 0.01 -0.61 -0.04 1.46 0.83 2z93B1 LYS 149 HD2 -0.03 -0.02 -0.23 -0.04 1.69 1.37 2z93B1 LYS 149 HD3 -0.03 -0.02 -0.17 -0.04 1.68 1.41 2z93B1 LYS 149 HE2 -0.02 0.07 -0.09 -0.04 2.99 2.91 2z93B1 LYS 149 HE3 -0.01 -0.03 -0.17 -0.04 2.99 2.74 2z93B1 ILE 150 H -0.10 0.71 0.08 -0.55 8.25 8.39 2z93B1 ILE 150 HA -0.44 0.34 1.04 -0.75 4.18 4.37 2z93B1 ILE 150 HB -0.31 0.04 0.12 -0.04 1.89 1.70 2z93B1 ILE 150 HG12 -0.09 0.05 -0.09 -0.04 1.49 1.32 2z93B1 ILE 150 HG13 -0.02 -0.07 -0.33 -0.04 1.21 0.74 2z93B1 ILE 150 HG23 -0.73 0.00 -0.09 -0.04 0.93 0.07 2z93B1 ILE 150 HD13 0.01 0.01 -0.10 -0.04 0.88 0.75 2z93B1 ASP 151 H -0.33 0.64 0.21 -0.55 8.40 8.37 2z93B1 ASP 151 HA -0.15 -0.05 0.36 -0.75 4.63 4.04 2z93B1 ASP 151 HB2 -0.18 0.22 -0.08 -0.04 2.71 2.63 2z93B1 ASP 151 HB3 -0.08 0.03 0.30 -0.04 2.70 2.92 2z93B1 GLY 152 H -0.12 0.05 -0.49 -0.55 8.43 7.33 2z93B1 GLY 152 HA2 -0.06 -0.01 0.19 -0.51 4.01 3.62 2z93B1 GLY 152 HA3 -0.06 0.18 0.52 -0.51 4.01 4.14 2z93B1 SER 153 H -0.09 0.39 -0.40 -0.55 8.46 7.82 2z93B1 SER 153 HA -0.03 0.16 0.93 -0.75 4.49 4.79 2z93B1 SER 153 HB2 -0.04 0.07 -0.02 -0.04 3.95 3.93 2z93B1 SER 153 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 2z93B1 GLU 154 H -0.01 0.09 0.14 -0.55 8.60 8.28 2z93B1 GLU 154 HA 0.03 0.28 0.53 -0.75 4.29 4.38 2z93B1 GLU 154 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2z93B1 GLU 154 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 2z93B1 GLU 154 HG2 0.04 -0.06 -0.36 -0.04 2.34 1.92 2z93B1 GLU 154 HG3 0.06 0.09 0.03 -0.04 2.34 2.48 2z93B1 ARG 155 H 0.09 0.61 0.27 -0.55 8.46 8.88 2z93B1 ARG 155 HA 0.01 0.07 0.84 -0.75 4.34 4.51 2z93B1 ARG 155 HB2 -0.02 0.03 -0.07 -0.04 1.90 1.80 2z93B1 ARG 155 HB3 0.08 -0.02 -0.05 -0.04 1.80 1.76 2z93B1 ARG 155 HG2 -0.05 -0.01 -0.15 -0.04 1.67 1.42 2z93B1 ARG 155 HG3 -0.02 0.04 -0.39 -0.04 1.67 1.25 2z93B1 ARG 155 HD2 -0.01 -0.09 0.08 -0.04 3.22 3.15 2z93B1 ARG 155 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 2z93B1 GLN 156 H 0.02 0.03 0.15 -0.55 8.47 8.13 2z93B1 GLN 156 HA 0.07 0.26 1.05 -0.75 4.36 4.99 2z93B1 GLN 156 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 2z93B1 GLN 156 HB3 0.04 0.01 0.03 -0.04 2.02 2.07 2z93B1 GLN 156 HG2 0.07 0.07 -0.07 -0.04 2.40 2.42 2z93B1 GLN 156 HG3 0.05 -0.07 -0.41 -0.04 2.39 1.93 2z93B1 GLN 156 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 2z93B1 GLN 156 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 2z93B1 ASN 157 H 0.01 -0.01 0.16 -0.55 8.53 8.14 2z93B1 ASN 157 HA 0.00 0.08 0.61 -0.75 4.76 4.70 2z93B1 ASN 157 HB2 -0.00 0.00 0.13 -0.04 2.88 2.97 2z93B1 ASN 157 HB3 -0.00 0.03 0.06 -0.04 2.79 2.84 2z93B1 ASN 157 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2z93B1 ASN 157 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 2z93B1 GLY 158 H -0.02 0.13 0.23 -0.55 8.43 8.22 2z93B1 GLY 158 HA2 -0.05 -0.01 0.37 -0.51 4.01 3.80 2z93B1 GLY 158 HA3 -0.07 0.22 0.68 -0.51 4.01 4.33 2z93B1 VAL 159 H -0.03 0.16 0.01 -0.55 8.24 7.83 2z93B1 VAL 159 HA -0.15 0.33 1.02 -0.75 4.13 4.57 2z93B1 VAL 159 HB 0.05 0.06 0.09 -0.04 2.12 2.28 2z93B1 VAL 159 HG13 0.19 -0.02 -0.20 -0.04 0.97 0.89 2z93B1 VAL 159 HG23 -0.16 0.00 -0.29 -0.04 0.95 0.47 2z93B1 LEU 160 H -0.04 0.54 0.31 -0.55 8.37 8.63 2z93B1 LEU 160 HA 0.01 0.11 0.92 -0.75 4.35 4.63 2z93B1 LEU 160 HB2 -0.04 0.01 0.12 -0.04 1.64 1.70 2z93B1 LEU 160 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 2z93B1 LEU 160 HG -0.02 -0.04 -0.41 -0.04 1.64 1.12 2z93B1 LEU 160 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2z93B1 LEU 160 HD23 0.02 0.03 0.08 -0.04 0.89 0.97 2z93B1 ASN 161 H -0.05 0.15 0.18 -0.55 8.53 8.26 2z93B1 ASN 161 HA -0.26 0.34 1.18 -0.75 4.76 5.27 2z93B1 ASN 161 HB2 -0.53 -0.03 0.04 -0.04 2.88 2.32 2z93B1 ASN 161 HB3 -1.12 0.05 0.04 -0.04 2.79 1.72 2z93B1 ASN 161 HD21 0.12 0.04 -0.06 -0.04 7.03 7.09 2z93B1 ASN 161 HD22 0.17 0.00 -0.01 -0.04 7.74 7.85 2z93B1 SER 162 H -0.64 0.55 0.35 -0.55 8.46 8.17 2z93B1 SER 162 HA -0.11 0.08 0.76 -0.75 4.49 4.48 2z93B1 SER 162 HB2 -0.06 0.03 -0.11 -0.04 3.95 3.77 2z93B1 SER 162 HB3 -0.11 0.02 0.05 -0.04 3.93 3.86 2z93B1 TRP 163 H 0.37 0.23 0.16 -0.55 7.97 8.18 2z93B1 TRP 163 HA 0.04 0.19 0.66 -0.75 4.62 4.75 2z93B1 TRP 163 HB2 0.03 -0.05 0.02 -0.04 3.23 3.19 2z93B1 TRP 163 HB3 0.03 0.12 -0.03 -0.04 3.23 3.30 2z93B1 TRP 163 HD1 0.03 0.11 -0.03 -0.04 7.22 7.29 2z93B1 TRP 163 HE1 0.03 0.04 -0.06 -0.04 10.20 10.17 2z93B1 TRP 163 HE3 0.03 -0.02 -0.05 -0.04 7.59 7.51 2z93B1 TRP 163 HZ2 0.04 0.02 -0.04 -0.04 7.44 7.42 2z93B1 TRP 163 HZ3 0.03 0.04 -0.08 -0.04 7.13 7.08 2z93B1 TRP 163 HH2 0.04 -0.01 -0.04 -0.04 7.19 7.14 2z93B1 THR 164 H 0.19 0.25 0.16 -0.55 8.28 8.33 2z93B1 THR 164 HA 0.11 0.24 0.82 -0.75 4.39 4.80 2z93B1 THR 164 HB 0.05 0.00 0.09 -0.04 4.32 4.42 2z93B1 THR 164 HG23 0.04 0.00 -0.13 -0.04 1.22 1.10 2z93B1 MET 175 HA -0.04 -0.07 0.31 -0.75 4.52 3.97 2z93B1 MET 175 HB2 0.12 -0.02 0.11 -0.04 2.15 2.32 2z93B1 MET 175 HB3 0.02 -0.05 0.02 -0.04 2.03 1.98 2z93B1 MET 175 HG2 -0.31 0.00 -0.19 -0.04 2.63 2.09 2z93B1 MET 175 HG3 -0.99 0.05 -0.03 -0.04 2.56 1.55 2z93B1 MET 175 HE3 -0.40 -0.02 -0.10 -0.04 2.10 1.54 2z93B1 SER 176 H -0.23 0.58 0.31 -0.55 8.46 8.57 2z93B1 SER 176 HA 0.08 0.37 1.15 -0.75 4.49 5.33 2z93B1 SER 176 HB2 0.23 0.00 -0.11 -0.04 3.95 4.03 2z93B1 SER 176 HB3 0.02 -0.08 0.09 -0.04 3.93 3.91 2z93B1 SER 177 H 0.01 0.71 0.37 -0.55 8.46 9.00 2z93B1 SER 177 HA 0.02 0.16 0.98 -0.75 4.49 4.90 2z93B1 SER 177 HB2 -0.00 -0.00 -0.08 -0.04 3.95 3.82 2z93B1 SER 177 HB3 0.18 -0.02 0.04 -0.04 3.93 4.08 2z93B1 THR 178 H 0.07 0.44 0.25 -0.55 8.28 8.48 2z93B1 THR 178 HA 0.06 0.38 1.19 -0.75 4.39 5.26 2z93B1 THR 178 HB -0.04 0.04 0.13 -0.04 4.32 4.40 2z93B1 THR 178 HG23 -0.09 -0.02 -0.29 -0.04 1.22 0.78 2z93B1 LEU 179 H -0.53 0.62 0.28 -0.55 8.37 8.20 2z93B1 LEU 179 HA -0.46 0.31 0.92 -0.75 4.35 4.35 2z93B1 LEU 179 HB2 -2.04 -0.03 -0.03 -0.04 1.64 -0.49 2z93B1 LEU 179 HB3 -1.21 -0.05 0.19 -0.04 1.64 0.52 2z93B1 LEU 179 HG -0.32 -0.00 -0.32 -0.04 1.64 0.95 2z93B1 LEU 179 HD13 -0.33 0.04 -0.19 -0.04 0.93 0.41 2z93B1 LEU 179 HD23 -0.28 -0.02 -0.12 -0.04 0.89 0.42 2z93B1 THR 180 H -0.19 0.66 0.35 -0.55 8.28 8.55 2z93B1 THR 180 HA -0.15 0.19 1.02 -0.75 4.39 4.70 2z93B1 THR 180 HB -0.08 0.00 0.11 -0.04 4.32 4.31 2z93B1 THR 180 HG23 -0.07 -0.03 -0.14 -0.04 1.22 0.94 2z93B1 LEU 181 H -0.09 0.63 0.36 -0.55 8.37 8.72 2z93B1 LEU 181 HA -0.02 0.12 0.79 -0.75 4.35 4.48 2z93B1 LEU 181 HB2 0.04 0.05 -0.01 -0.04 1.64 1.68 2z93B1 LEU 181 HB3 0.06 -0.15 0.12 -0.04 1.64 1.63 2z93B1 LEU 181 HG -0.06 0.02 -0.51 -0.04 1.64 1.05 2z93B1 LEU 181 HD13 0.22 -0.01 -0.16 -0.04 0.93 0.93 2z93B1 LEU 181 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.81 2z93B1 THR 182 H 0.02 0.09 0.18 -0.55 8.28 8.01 2z93B1 THR 182 HA -0.01 0.25 0.70 -0.75 4.39 4.58 2z93B1 THR 182 HB 0.01 0.08 0.22 -0.04 4.32 4.59 2z93B1 THR 182 HG23 0.00 0.03 0.08 -0.04 1.22 1.29 2z93B1 LYS 183 H 0.01 0.58 0.16 -0.55 8.42 8.61 2z93B1 LYS 183 HA 0.07 0.10 0.25 -0.75 4.32 3.98 2z93B1 LYS 183 HB2 0.00 0.02 -0.18 -0.04 1.87 1.67 2z93B1 LYS 183 HB3 0.02 -0.04 0.11 -0.04 1.79 1.84 2z93B1 LYS 183 HG2 0.05 -0.03 -0.21 -0.04 1.46 1.24 2z93B1 LYS 183 HG3 0.06 -0.00 -0.02 -0.04 1.46 1.46 2z93B1 LYS 183 HD2 0.01 0.33 0.13 -0.04 1.69 2.11 2z93B1 LYS 183 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 2z93B1 LYS 183 HE2 0.03 -0.06 -0.05 -0.04 2.99 2.87 2z93B1 LYS 183 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 2z93B1 ASP 184 H 0.03 0.11 -0.08 -0.55 8.40 7.91 2z93B1 ASP 184 HA 0.03 0.12 0.30 -0.75 4.63 4.31 2z93B1 ASP 184 HB2 0.02 -0.08 0.04 -0.04 2.71 2.65 2z93B1 ASP 184 HB3 0.01 0.06 -0.08 -0.04 2.70 2.65 2z93B1 GLU 185 H 0.06 0.01 -0.42 -0.55 8.60 7.70 2z93B1 GLU 185 HA 0.04 0.11 0.43 -0.75 4.29 4.11 2z93B1 GLU 185 HB2 0.06 -0.06 0.07 -0.04 2.09 2.13 2z93B1 GLU 185 HB3 0.09 0.02 0.09 -0.04 1.99 2.16 2z93B1 GLU 185 HG2 0.10 0.00 -0.02 -0.04 2.34 2.38 2z93B1 GLU 185 HG3 0.21 0.05 -0.22 -0.04 2.34 2.34 2z93B1 TYR 186 H 0.20 0.48 -0.13 -0.55 8.29 8.29 2z93B1 TYR 186 HA 0.20 0.01 0.32 -0.75 4.56 4.33 2z93B1 TYR 186 HB2 -0.03 -0.00 0.02 -0.04 3.06 3.00 2z93B1 TYR 186 HB3 -0.00 0.10 0.09 -0.04 2.98 3.13 2z93B1 TYR 186 HD2 -0.25 0.00 -0.10 -0.04 7.15 6.76 2z93B1 TYR 186 HE2 -0.35 -0.01 -0.06 -0.04 6.85 6.38 2z93B1 GLU 187 H 0.11 0.53 -0.35 -0.55 8.60 8.34 2z93B1 GLU 187 HA -0.10 0.04 0.35 -0.75 4.29 3.82 2z93B1 GLU 187 HB2 0.06 0.17 0.07 -0.04 2.09 2.34 2z93B1 GLU 187 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 2z93B1 GLU 187 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.25 2z93B1 GLU 187 HG3 -0.01 -0.01 0.09 -0.04 2.34 2.37 2z93B1 ARG 188 H -0.10 0.50 -0.75 -0.55 8.46 7.56 2z93B1 ARG 188 HA -0.22 0.05 0.59 -0.75 4.34 4.01 2z93B1 ARG 188 HB2 -0.19 0.10 0.22 -0.04 1.90 1.99 2z93B1 ARG 188 HB3 -0.98 -0.06 -0.00 -0.04 1.80 0.72 2z93B1 ARG 188 HG2 -0.20 -0.07 0.03 -0.04 1.67 1.39 2z93B1 ARG 188 HG3 -0.21 -0.02 0.11 -0.04 1.67 1.51 2z93B1 ARG 188 HD2 -0.06 -0.08 -0.02 -0.04 3.22 3.03 2z93B1 ARG 188 HD3 -0.08 0.07 -0.04 -0.04 3.22 3.13 2z93B1 HIS 189 H -0.13 0.47 -0.12 -0.55 8.41 8.09 2z93B1 HIS 189 HA -0.09 0.14 0.89 -0.75 4.63 4.81 2z93B1 HIS 189 HB2 -0.22 0.07 -0.04 -0.04 3.26 3.03 2z93B1 HIS 189 HB3 -0.27 -0.19 0.06 -0.04 3.20 2.76 2z93B1 HIS 189 HD2 0.04 0.07 -0.10 -0.04 6.97 6.93 2z93B1 HIS 189 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.60 2z93B1 ASN 190 H -0.06 0.03 0.20 -0.55 8.53 8.15 2z93B1 ASN 190 HA -0.01 0.28 1.08 -0.75 4.76 5.35 2z93B1 ASN 190 HB2 -0.03 0.10 -0.01 -0.04 2.88 2.90 2z93B1 ASN 190 HB3 -0.04 0.01 0.11 -0.04 2.79 2.82 2z93B1 ASN 190 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 2z93B1 ASN 190 HD22 -0.03 0.07 -0.10 -0.04 7.74 7.64 2z93B1 SER 191 H -0.23 0.02 0.22 -0.55 8.46 7.92 2z93B1 SER 191 HA -0.18 0.40 1.15 -0.75 4.49 5.11 2z93B1 SER 191 HB2 -0.11 -0.01 -0.04 -0.04 3.95 3.76 2z93B1 SER 191 HB3 -0.17 -0.17 0.09 -0.04 3.93 3.64 2z93B1 TYR 192 H -0.34 0.51 0.30 -0.55 8.29 8.20 2z93B1 TYR 192 HA -0.04 0.30 1.06 -0.75 4.56 5.12 2z93B1 TYR 192 HB2 -0.91 0.02 0.13 -0.04 3.06 2.24 2z93B1 TYR 192 HB3 0.09 0.03 0.00 -0.04 2.98 3.06 2z93B1 TYR 192 HD2 -0.18 0.05 -0.13 -0.04 7.15 6.84 2z93B1 TYR 192 HE2 -0.11 0.06 -0.21 -0.04 6.85 6.55 2z93B1 THR 193 H 0.12 0.72 0.34 -0.55 8.28 8.90 2z93B1 THR 193 HA -0.02 0.29 1.25 -0.75 4.39 5.16 2z93B1 THR 193 HB -0.03 -0.09 0.01 -0.04 4.32 4.16 2z93B1 THR 193 HG23 -0.07 0.03 -0.33 -0.04 1.22 0.81 2z93B1 CYS 194 H -0.16 0.78 0.36 -0.55 8.50 8.93 2z93B1 CYS 194 HA -0.88 0.13 0.79 -0.75 4.58 3.86 2z93B1 CYS 194 HB2 -0.62 -0.04 -0.02 -0.04 2.97 2.25 2z93B1 CYS 194 HB3 -0.27 -0.01 0.15 -0.04 2.97 2.80 2z93B1 GLU 195 H -0.32 0.73 0.27 -0.55 8.60 8.73 2z93B1 GLU 195 HA -0.11 0.25 0.87 -0.75 4.29 4.55 2z93B1 GLU 195 HB2 -0.10 -0.06 -0.18 -0.04 2.09 1.71 2z93B1 GLU 195 HB3 -0.09 -0.08 0.07 -0.04 1.99 1.84 2z93B1 GLU 195 HG2 -0.05 0.03 -0.32 -0.04 2.34 1.97 2z93B1 GLU 195 HG3 -0.06 0.02 -0.18 -0.04 2.34 2.08 2z93B1 ALA 196 H -0.08 0.67 0.15 -0.55 8.40 8.61 2z93B1 ALA 196 HA -0.06 0.19 1.11 -0.75 4.34 4.83 2z93B1 ALA 196 HB3 -0.04 0.02 0.08 -0.04 1.41 1.44 2z93B1 THR 197 H -0.00 1.25 0.48 -0.55 8.28 9.46 2z93B1 THR 197 HA 0.01 -0.05 0.31 -0.75 4.39 3.90 2z93B1 THR 197 HB 0.01 -0.01 0.09 -0.04 4.32 4.36 2z93B1 THR 197 HG23 0.03 0.03 0.12 -0.04 1.22 1.35 2z93B1 ILE 205 HA -0.02 -0.08 0.29 -0.75 4.18 3.61 2z93B1 ILE 205 HB -0.02 0.01 -0.01 -0.04 1.89 1.82 2z93B1 ILE 205 HG12 -0.03 -0.07 -0.00 -0.04 1.49 1.35 2z93B1 ILE 205 HG13 -0.01 0.01 0.00 -0.04 1.21 1.17 2z93B1 ILE 205 HG23 -0.01 -0.00 0.07 -0.04 0.93 0.95 2z93B1 ILE 205 HD13 -0.01 0.03 0.07 -0.04 0.88 0.93 2z93B1 VAL 206 H -0.03 0.09 0.13 -0.55 8.24 7.89 2z93B1 VAL 206 HA -0.07 0.31 1.01 -0.75 4.13 4.63 2z93B1 VAL 206 HB -0.03 -0.04 0.13 -0.04 2.12 2.14 2z93B1 VAL 206 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.59 2z93B1 VAL 206 HG23 -0.04 -0.00 -0.09 -0.04 0.95 0.77 2z93B1 LYS 207 H -0.08 0.71 0.37 -0.55 8.42 8.86 2z93B1 LYS 207 HA -0.02 0.13 0.89 -0.75 4.32 4.56 2z93B1 LYS 207 HB2 -0.05 0.06 -0.08 -0.04 1.87 1.75 2z93B1 LYS 207 HB3 -0.05 -0.07 -0.05 -0.04 1.79 1.58 2z93B1 LYS 207 HG2 -0.03 0.11 -0.08 -0.04 1.46 1.42 2z93B1 LYS 207 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 2z93B1 LYS 207 HD2 -0.02 0.14 0.23 -0.04 1.69 2.00 2z93B1 LYS 207 HD3 -0.02 -0.00 -0.13 -0.04 1.68 1.48 2z93B1 LYS 207 HE2 -0.01 -0.04 0.09 -0.04 2.99 2.98 2z93B1 LYS 207 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.98 2z93B1 SER 208 H 0.02 0.27 0.22 -0.55 8.46 8.42 2z93B1 SER 208 HA 0.07 0.15 0.66 -0.75 4.49 4.62 2z93B1 SER 208 HB2 -0.07 0.06 0.11 -0.04 3.95 4.00 2z93B1 SER 208 HB3 -0.04 -0.02 -0.18 -0.04 3.93 3.65 2z93B1 PHE 209 H -0.21 0.40 0.30 -0.55 8.34 8.27 2z93B1 PHE 209 HA 0.03 0.07 0.63 -0.75 4.62 4.60 2z93B1 PHE 209 HB2 0.04 0.05 0.04 -0.04 3.15 3.25 2z93B1 PHE 209 HB3 0.01 0.11 -0.21 -0.04 3.06 2.93 2z93B1 PHE 209 HD2 0.10 0.04 -0.41 -0.04 7.28 6.96 2z93B1 PHE 209 HE2 0.20 0.03 -0.18 -0.04 7.38 7.38 2z93B1 PHE 209 HZ -0.00 0.01 -0.05 -0.04 7.32 7.23 2z93B1 ASN 210 H 0.17 0.20 0.16 -0.55 8.53 8.51 2z93B1 ASN 210 HA 0.02 0.39 1.02 -0.75 4.76 5.43 2z93B1 ASN 210 HB2 0.07 0.05 0.08 -0.04 2.88 3.03 2z93B1 ASN 210 HB3 0.03 -0.08 0.03 -0.04 2.79 2.73 2z93B1 ASN 210 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 2z93B1 ASN 210 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 2z93B1 ARG 211 H 0.12 0.75 0.39 -0.55 8.46 9.17 2z93B1 ARG 211 HA 0.27 0.05 0.40 -0.75 4.34 4.30 2z93B1 ARG 211 HB2 0.02 -0.04 0.19 -0.04 1.90 2.03 2z93B1 ARG 211 HB3 0.05 -0.01 0.05 -0.04 1.80 1.84 2z93B1 ARG 211 HG2 0.15 -0.05 0.02 -0.04 1.67 1.74 2z93B1 ARG 211 HG3 0.17 0.01 0.04 -0.04 1.67 1.84 2z93B1 ARG 211 HD2 -1.49 -0.05 -0.04 -0.04 3.22 1.59 2z93B1 ARG 211 HD3 -0.18 0.56 0.20 -0.04 3.22 3.76 2z93B1 ASN 212 H 0.06 -0.03 -0.28 -0.55 8.53 7.73 2z93B1 ASN 212 HA 0.05 0.27 0.70 -0.75 4.76 5.02 2z93B1 ASN 212 HB2 0.01 -0.03 0.02 -0.04 2.88 2.84 2z93B1 ASN 212 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 2z93B1 ASN 212 HD21 0.01 0.04 -0.16 -0.04 7.03 6.88 2z93B1 ASN 212 HD22 0.03 0.11 -0.20 -0.04 7.74 7.64