============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 5 1.040 -12.652 -1.672 4.452 -99.200 -91.000 TRP6 5 1.020 -12.422 0.371 5.692 -99.200 -91.000 TYR 12 0.840 -7.370 4.045 -1.311 -99.200 -91.000 TYR 17 0.840 1.911 14.446 -4.063 -99.200 -91.000 TRP 37 1.040 -5.067 -5.526 -3.245 -99.200 -91.000 TRP6 37 1.020 -4.734 -7.540 -1.985 -99.200 -91.000 PHE 45 1.000 -8.697 -1.120 -3.083 -99.200 -91.000 PHE 59 1.000 4.901 8.793 -0.333 -99.200 -91.000 HIS 64 0.900 4.519 7.479 11.150 -99.200 -91.000 TYR 68 0.840 1.033 1.263 13.830 -99.200 -91.000 PHE 70 1.000 7.268 1.781 15.855 -99.200 -91.000 HIS 79 0.900 2.527 1.964 9.419 -99.200 -91.000 PHE 81 1.000 -3.717 2.406 12.283 -99.200 -91.000 HIS 92 0.900 0.349 6.964 8.732 -99.200 -91.000 PHE 93 1.000 2.706 3.849 0.406 -99.200 -91.000 TRP 99 1.040 9.910 5.499 -1.138 -99.200 -91.000 TRP6 99 1.020 9.015 3.281 -0.937 -99.200 -91.000 PHE 106 1.000 14.099 -0.762 -0.348 -99.200 -91.000 PHE 109 1.000 2.336 -2.453 -9.775 -99.200 -91.000 HIS 114 0.900 3.043 -6.703 2.335 -99.200 -91.000 PHE 116 1.000 -3.114 0.809 -1.902 -99.200 -91.000 HIS 118 0.900 -0.559 -5.512 6.483 -99.200 -91.000 HIS 124 0.900 3.075 -8.372 8.261 -99.200 -91.000 TYR 133 0.840 7.478 -14.999 3.539 -99.200 -91.000 TYR 136 0.840 12.766 -5.347 -2.300 -99.200 -91.000 TYR 138 0.840 12.000 -5.503 -9.341 -99.200 -91.000 TYR 142 0.840 5.890 -6.593 -19.024 -99.200 -91.000 PHE 144 1.000 3.003 -7.996 -9.445 -99.200 -91.000 HIS 145 0.900 -3.001 -11.970 -10.463 -99.200 -91.000 TYR 158 0.840 -12.916 -5.714 -0.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsdA11 GLY 113 HA2 -0.03 -0.06 0.17 -0.51 4.01 3.58 2jsdA11 GLY 113 HA3 -0.03 -0.03 0.12 -0.51 4.01 3.55 2jsdA11 GLU 114 H -0.04 0.07 0.07 -0.55 8.60 8.16 2jsdA11 GLU 114 HA -0.06 0.16 0.52 -0.75 4.29 4.16 2jsdA11 GLU 114 HB2 -0.06 0.01 0.15 -0.04 2.09 2.15 2jsdA11 GLU 114 HB3 -0.07 0.04 0.06 -0.04 1.99 1.98 2jsdA11 GLU 114 HG2 -0.04 0.05 0.03 -0.04 2.34 2.35 2jsdA11 GLU 114 HG3 -0.03 0.03 -0.08 -0.04 2.34 2.22 2jsdA11 PRO 115 HA -0.14 0.07 0.35 -0.51 4.44 4.21 2jsdA11 PRO 115 HB2 -0.16 0.09 0.03 -0.04 2.28 2.20 2jsdA11 PRO 115 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.90 2jsdA11 PRO 115 HG2 -0.12 0.05 0.05 -0.04 2.03 1.97 2jsdA11 PRO 115 HG3 -0.07 -0.00 0.09 -0.04 2.03 2.01 2jsdA11 PRO 115 HD2 -0.08 0.05 0.28 -0.04 3.68 3.89 2jsdA11 PRO 115 HD3 -0.07 0.36 0.31 -0.04 3.65 4.22 2jsdA11 LYS 116 H -0.17 -0.01 -0.27 -0.55 8.42 7.41 2jsdA11 LYS 116 HA -0.50 0.08 0.34 -0.75 4.32 3.48 2jsdA11 LYS 116 HB2 -0.25 -0.00 0.19 -0.04 1.87 1.77 2jsdA11 LYS 116 HB3 -0.18 -0.00 0.18 -0.04 1.79 1.75 2jsdA11 LYS 116 HG2 -0.13 -0.03 0.09 -0.04 1.46 1.35 2jsdA11 LYS 116 HG3 -0.13 -0.15 -0.03 -0.04 1.46 1.11 2jsdA11 LYS 116 HD2 -0.13 -0.07 -0.44 -0.04 1.69 1.01 2jsdA11 LYS 116 HD3 -0.20 0.10 -0.08 -0.04 1.68 1.46 2jsdA11 LYS 116 HE2 -0.09 0.02 0.10 -0.04 2.99 2.98 2jsdA11 LYS 116 HE3 -0.08 -0.15 -0.03 -0.04 2.99 2.69 2jsdA11 TRP 117 H -0.44 0.14 0.17 -0.55 7.97 7.29 2jsdA11 TRP 117 HA -0.09 0.04 0.45 -0.75 4.62 4.28 2jsdA11 TRP 117 HB2 -0.22 0.12 0.14 -0.04 3.23 3.24 2jsdA11 TRP 117 HB3 -0.07 -0.09 0.10 -0.04 3.23 3.13 2jsdA11 TRP 117 HD1 -0.13 0.00 0.14 -0.04 7.22 7.19 2jsdA11 TRP 117 HE1 0.03 0.46 0.28 -0.04 10.20 10.94 2jsdA11 TRP 117 HE3 -0.05 -0.04 0.04 -0.04 7.59 7.50 2jsdA11 TRP 117 HZ2 -0.04 0.03 0.04 -0.04 7.44 7.43 2jsdA11 TRP 117 HZ3 -0.06 0.02 -0.01 -0.04 7.13 7.04 2jsdA11 TRP 117 HH2 -0.08 0.23 -0.09 -0.04 7.19 7.21 2jsdA11 LYS 118 H 0.14 0.10 0.17 -0.55 8.42 8.27 2jsdA11 LYS 118 HA 0.00 0.22 0.71 -0.75 4.32 4.50 2jsdA11 LYS 118 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 2jsdA11 LYS 118 HB3 0.02 -0.05 0.21 -0.04 1.79 1.92 2jsdA11 LYS 118 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2jsdA11 LYS 118 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 2jsdA11 LYS 118 HD2 -0.04 -0.05 -0.03 -0.04 1.69 1.53 2jsdA11 LYS 118 HD3 -0.05 0.14 -0.30 -0.04 1.68 1.43 2jsdA11 LYS 118 HE2 -0.09 0.22 -0.02 -0.04 2.99 3.06 2jsdA11 LYS 118 HE3 -0.02 -0.15 0.06 -0.04 2.99 2.84 2jsdA11 LYS 119 H 0.11 0.22 -0.36 -0.55 8.42 7.84 2jsdA11 LYS 119 HA 0.03 0.13 0.31 -0.75 4.32 4.04 2jsdA11 LYS 119 HB2 0.01 -0.06 0.20 -0.04 1.87 1.99 2jsdA11 LYS 119 HB3 0.03 0.06 -0.14 -0.04 1.79 1.70 2jsdA11 LYS 119 HG2 -0.01 -0.29 -0.07 -0.04 1.46 1.05 2jsdA11 LYS 119 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 2jsdA11 LYS 119 HD2 0.09 -0.09 -0.08 -0.04 1.69 1.56 2jsdA11 LYS 119 HD3 -0.09 0.08 -0.29 -0.04 1.68 1.34 2jsdA11 LYS 119 HE2 0.08 -0.05 -0.03 -0.04 2.99 2.95 2jsdA11 LYS 119 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2jsdA11 ASN 120 H 0.03 0.12 0.13 -0.55 8.53 8.27 2jsdA11 ASN 120 HA 0.26 0.22 0.63 -0.75 4.76 5.12 2jsdA11 ASN 120 HB2 0.02 -0.08 0.05 -0.04 2.88 2.83 2jsdA11 ASN 120 HB3 0.05 0.04 0.19 -0.04 2.79 3.03 2jsdA11 ASN 120 HD21 0.12 0.50 0.22 -0.04 7.03 7.83 2jsdA11 ASN 120 HD22 0.12 0.29 0.10 -0.04 7.74 8.20 2jsdA11 THR 121 H -0.01 0.03 0.01 -0.55 8.28 7.76 2jsdA11 THR 121 HA -0.08 0.18 0.81 -0.75 4.39 4.55 2jsdA11 THR 121 HB -0.04 0.01 -0.02 -0.04 4.32 4.22 2jsdA11 THR 121 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.07 2jsdA11 LEU 122 H -0.07 0.79 0.40 -0.55 8.37 8.94 2jsdA11 LEU 122 HA -0.22 0.11 0.92 -0.75 4.35 4.41 2jsdA11 LEU 122 HB2 0.09 -0.01 0.10 -0.04 1.64 1.78 2jsdA11 LEU 122 HB3 -0.39 -0.02 0.02 -0.04 1.64 1.21 2jsdA11 LEU 122 HG -0.24 -0.00 -0.44 -0.04 1.64 0.91 2jsdA11 LEU 122 HD13 -0.51 0.01 -0.07 -0.04 0.93 0.32 2jsdA11 LEU 122 HD23 -0.98 0.04 -0.05 -0.04 0.89 -0.13 2jsdA11 THR 123 H -0.19 0.19 0.25 -0.55 8.28 7.98 2jsdA11 THR 123 HA 0.09 0.33 0.94 -0.75 4.39 5.00 2jsdA11 THR 123 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2jsdA11 THR 123 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.05 2jsdA11 TYR 124 H 0.18 0.55 0.56 -0.55 8.29 9.03 2jsdA11 TYR 124 HA -0.09 0.17 0.92 -0.75 4.56 4.81 2jsdA11 TYR 124 HB2 -0.10 -0.04 -0.04 -0.04 3.06 2.84 2jsdA11 TYR 124 HB3 -0.09 -0.04 0.03 -0.04 2.98 2.83 2jsdA11 TYR 124 HD2 -0.13 0.03 -0.14 -0.04 7.15 6.87 2jsdA11 TYR 124 HE2 -0.39 0.01 -0.11 -0.04 6.85 6.32 2jsdA11 ARG 125 H 0.08 0.59 0.26 -0.55 8.46 8.84 2jsdA11 ARG 125 HA 0.02 -0.10 0.70 -0.75 4.34 4.21 2jsdA11 ARG 125 HB2 0.01 -0.00 -0.47 -0.04 1.90 1.39 2jsdA11 ARG 125 HB3 0.00 0.01 -0.11 -0.04 1.80 1.66 2jsdA11 ARG 125 HG2 0.00 -0.13 -0.27 -0.04 1.67 1.23 2jsdA11 ARG 125 HG3 0.00 0.08 -0.39 -0.04 1.67 1.32 2jsdA11 ARG 125 HD2 -0.00 0.00 -0.21 -0.04 3.22 2.97 2jsdA11 ARG 125 HD3 -0.01 -0.09 -0.75 -0.04 3.22 2.33 2jsdA11 ILE 126 H -0.02 0.08 0.12 -0.55 8.25 7.88 2jsdA11 ILE 126 HA -0.10 0.26 0.81 -0.75 4.18 4.40 2jsdA11 ILE 126 HB -0.08 -0.00 0.14 -0.04 1.89 1.91 2jsdA11 ILE 126 HG12 -0.09 0.07 0.04 -0.04 1.49 1.47 2jsdA11 ILE 126 HG13 -0.04 -0.10 0.06 -0.04 1.21 1.09 2jsdA11 ILE 126 HG23 -0.59 0.03 -0.08 -0.04 0.93 0.24 2jsdA11 ILE 126 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 2jsdA11 SER 127 H -0.10 0.35 0.28 -0.55 8.46 8.44 2jsdA11 SER 127 HA -0.05 0.14 0.72 -0.75 4.49 4.55 2jsdA11 SER 127 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 2jsdA11 SER 127 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.90 2jsdA11 LYS 128 H -0.21 0.20 0.26 -0.55 8.42 8.12 2jsdA11 LYS 128 HA -0.10 0.13 0.71 -0.75 4.32 4.30 2jsdA11 LYS 128 HB2 0.04 0.06 0.10 -0.04 1.87 2.02 2jsdA11 LYS 128 HB3 0.01 0.13 -0.19 -0.04 1.79 1.69 2jsdA11 LYS 128 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 2jsdA11 LYS 128 HG3 0.12 -0.20 0.03 -0.04 1.46 1.37 2jsdA11 LYS 128 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.56 2jsdA11 LYS 128 HD3 0.08 0.19 0.04 -0.04 1.68 1.95 2jsdA11 LYS 128 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2jsdA11 LYS 128 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.87 2jsdA11 TYR 129 H 0.08 0.25 0.20 -0.55 8.29 8.27 2jsdA11 TYR 129 HA -0.36 0.12 0.84 -0.75 4.56 4.40 2jsdA11 TYR 129 HB2 -0.15 0.05 -0.10 -0.04 3.06 2.82 2jsdA11 TYR 129 HB3 -0.24 0.05 0.05 -0.04 2.98 2.80 2jsdA11 TYR 129 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.03 2jsdA11 TYR 129 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.81 2jsdA11 THR 130 H -0.90 0.10 0.17 -0.55 8.28 7.10 2jsdA11 THR 130 HA -0.30 0.22 0.68 -0.75 4.39 4.25 2jsdA11 THR 130 HB -1.14 0.07 0.06 -0.04 4.32 3.27 2jsdA11 THR 130 HG23 -0.41 -0.06 0.05 -0.04 1.22 0.76 2jsdA11 PRO 131 HA -0.03 0.10 0.36 -0.51 4.44 4.35 2jsdA11 PRO 131 HB2 0.01 0.03 0.03 -0.04 2.28 2.32 2jsdA11 PRO 131 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jsdA11 PRO 131 HG2 0.06 -0.00 0.05 -0.04 2.03 2.10 2jsdA11 PRO 131 HG3 0.04 0.09 0.08 -0.04 2.03 2.20 2jsdA11 PRO 131 HD2 0.05 0.11 0.26 -0.04 3.68 4.06 2jsdA11 PRO 131 HD3 -0.00 0.20 0.21 -0.04 3.65 4.01 2jsdA11 SER 132 H 0.05 0.05 -0.26 -0.55 8.46 7.76 2jsdA11 SER 132 HA 0.07 0.08 0.50 -0.75 4.49 4.38 2jsdA11 SER 132 HB2 0.23 0.04 0.18 -0.04 3.95 4.35 2jsdA11 SER 132 HB3 0.15 -0.11 0.05 -0.04 3.93 3.97 2jsdA11 MET 133 H -0.01 0.11 -0.12 -0.55 8.47 7.90 2jsdA11 MET 133 HA 0.01 0.13 0.81 -0.75 4.52 4.71 2jsdA11 MET 133 HB2 0.02 -0.05 -0.15 -0.04 2.15 1.92 2jsdA11 MET 133 HB3 0.05 0.04 -0.12 -0.04 2.03 1.96 2jsdA11 MET 133 HG2 0.09 -0.03 -0.14 -0.04 2.63 2.52 2jsdA11 MET 133 HG3 -0.02 0.02 0.00 -0.04 2.56 2.52 2jsdA11 MET 133 HE3 0.16 -0.01 -0.13 -0.04 2.10 2.08 2jsdA11 SER 134 H -0.03 0.13 0.13 -0.55 8.46 8.13 2jsdA11 SER 134 HA -0.15 0.18 0.43 -0.75 4.49 4.20 2jsdA11 SER 134 HB2 -0.05 -0.14 0.08 -0.04 3.95 3.80 2jsdA11 SER 134 HB3 -0.10 -0.02 0.11 -0.04 3.93 3.88 2jsdA11 SER 135 H -0.34 0.25 0.16 -0.55 8.46 7.98 2jsdA11 SER 135 HA -0.24 0.10 0.35 -0.75 4.49 3.95 2jsdA11 SER 135 HB2 -0.72 0.09 0.13 -0.04 3.95 3.41 2jsdA11 SER 135 HB3 -0.19 -0.04 0.15 -0.04 3.93 3.81 2jsdA11 VAL 136 H -0.08 0.09 -0.23 -0.55 8.24 7.48 2jsdA11 VAL 136 HA -0.00 0.12 0.32 -0.75 4.13 3.81 2jsdA11 VAL 136 HB -0.03 0.03 0.08 -0.04 2.12 2.16 2jsdA11 VAL 136 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2jsdA11 VAL 136 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 2jsdA11 GLU 137 H -0.03 0.08 -0.29 -0.55 8.60 7.81 2jsdA11 GLU 137 HA 0.00 0.08 0.35 -0.75 4.29 3.97 2jsdA11 GLU 137 HB2 -0.00 0.07 0.05 -0.04 2.09 2.16 2jsdA11 GLU 137 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2jsdA11 GLU 137 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 2jsdA11 GLU 137 HG3 -0.01 -0.16 0.12 -0.04 2.34 2.25 2jsdA11 VAL 138 H 0.01 0.70 -0.17 -0.55 8.24 8.24 2jsdA11 VAL 138 HA 0.03 -0.01 0.45 -0.75 4.13 3.85 2jsdA11 VAL 138 HB 0.18 0.09 0.08 -0.04 2.12 2.42 2jsdA11 VAL 138 HG13 0.13 -0.00 -0.11 -0.04 0.97 0.94 2jsdA11 VAL 138 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 2jsdA11 ASP 139 H 0.06 0.60 -0.04 -0.55 8.40 8.47 2jsdA11 ASP 139 HA -0.00 0.02 0.37 -0.75 4.63 4.26 2jsdA11 ASP 139 HB2 0.06 0.18 0.18 -0.04 2.71 3.08 2jsdA11 ASP 139 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 2jsdA11 LYS 140 H -0.00 0.60 -0.15 -0.55 8.42 8.31 2jsdA11 LYS 140 HA -0.04 0.01 0.43 -0.75 4.32 3.96 2jsdA11 LYS 140 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 2jsdA11 LYS 140 HB3 -0.01 0.05 0.20 -0.04 1.79 1.98 2jsdA11 LYS 140 HG2 -0.05 -0.03 0.06 -0.04 1.46 1.39 2jsdA11 LYS 140 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 2jsdA11 LYS 140 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.60 2jsdA11 LYS 140 HD3 -0.07 -0.04 -0.33 -0.04 1.68 1.20 2jsdA11 LYS 140 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2jsdA11 LYS 140 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2jsdA11 ALA 141 H -0.00 0.54 -0.21 -0.55 8.40 8.18 2jsdA11 ALA 141 HA -0.06 -0.01 0.50 -0.75 4.34 4.01 2jsdA11 ALA 141 HB3 0.07 -0.03 0.16 -0.04 1.41 1.57 2jsdA11 VAL 142 H -0.00 0.59 -0.16 -0.55 8.24 8.12 2jsdA11 VAL 142 HA 0.14 0.04 0.64 -0.75 4.13 4.20 2jsdA11 VAL 142 HB 0.33 -0.03 0.01 -0.04 2.12 2.38 2jsdA11 VAL 142 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.82 2jsdA11 VAL 142 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2jsdA11 GLU 143 H -0.03 0.55 -0.06 -0.55 8.60 8.52 2jsdA11 GLU 143 HA -0.03 0.03 0.30 -0.75 4.29 3.83 2jsdA11 GLU 143 HB2 -0.05 -0.02 0.11 -0.04 2.09 2.09 2jsdA11 GLU 143 HB3 -0.05 0.21 0.16 -0.04 1.99 2.27 2jsdA11 GLU 143 HG2 -0.09 0.14 0.15 -0.04 2.34 2.50 2jsdA11 GLU 143 HG3 -0.06 -0.03 -0.10 -0.04 2.34 2.12 2jsdA11 MET 144 H -0.18 0.43 -0.14 -0.55 8.47 8.04 2jsdA11 MET 144 HA -0.15 0.05 0.40 -0.75 4.52 4.06 2jsdA11 MET 144 HB2 -1.34 0.06 0.06 -0.04 2.15 0.89 2jsdA11 MET 144 HB3 -0.82 -0.03 0.07 -0.04 2.03 1.21 2jsdA11 MET 144 HG2 -0.22 -0.05 0.06 -0.04 2.63 2.38 2jsdA11 MET 144 HG3 -0.36 0.21 0.12 -0.04 2.56 2.48 2jsdA11 MET 144 HE3 -0.32 -0.01 0.04 -0.04 2.10 1.77 2jsdA11 ALA 145 H 0.08 0.26 -0.47 -0.55 8.40 7.73 2jsdA11 ALA 145 HA 0.39 0.02 0.55 -0.75 4.34 4.55 2jsdA11 ALA 145 HB3 0.44 0.07 0.04 -0.04 1.41 1.92 2jsdA11 LEU 146 H 0.19 0.37 -0.18 -0.55 8.37 8.20 2jsdA11 LEU 146 HA 0.54 0.04 0.44 -0.75 4.35 4.62 2jsdA11 LEU 146 HB2 0.10 0.15 0.18 -0.04 1.64 2.02 2jsdA11 LEU 146 HB3 0.29 -0.03 0.10 -0.04 1.64 1.96 2jsdA11 LEU 146 HG 0.03 0.17 0.09 -0.04 1.64 1.90 2jsdA11 LEU 146 HD13 -0.17 0.01 -0.05 -0.04 0.93 0.68 2jsdA11 LEU 146 HD23 -0.64 -0.03 -0.11 -0.04 0.89 0.06 2jsdA11 GLN 147 H 0.10 0.36 -0.16 -0.55 8.47 8.22 2jsdA11 GLN 147 HA 0.04 0.07 0.39 -0.75 4.36 4.10 2jsdA11 GLN 147 HB2 0.01 0.01 0.10 -0.04 2.15 2.22 2jsdA11 GLN 147 HB3 0.02 0.16 0.12 -0.04 2.02 2.28 2jsdA11 GLN 147 HG2 0.00 0.01 0.00 -0.04 2.40 2.37 2jsdA11 GLN 147 HG3 -0.01 -0.02 -0.00 -0.04 2.39 2.32 2jsdA11 GLN 147 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2jsdA11 GLN 147 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2jsdA11 ALA 148 H 0.06 0.30 -0.29 -0.55 8.40 7.92 2jsdA11 ALA 148 HA -0.09 0.03 0.38 -0.75 4.34 3.90 2jsdA11 ALA 148 HB3 -0.28 0.03 0.06 -0.04 1.41 1.18 2jsdA11 TRP 149 H 0.21 0.33 -0.27 -0.55 7.97 7.69 2jsdA11 TRP 149 HA 0.00 0.02 0.62 -0.75 4.62 4.51 2jsdA11 TRP 149 HB2 0.25 0.13 0.10 -0.04 3.23 3.66 2jsdA11 TRP 149 HB3 0.01 0.01 -0.01 -0.04 3.23 3.20 2jsdA11 TRP 149 HD1 0.41 0.09 -0.02 -0.04 7.22 7.65 2jsdA11 TRP 149 HE1 0.26 0.16 0.10 -0.04 10.20 10.68 2jsdA11 TRP 149 HE3 0.04 0.01 0.01 -0.04 7.59 7.62 2jsdA11 TRP 149 HZ2 0.06 0.11 0.02 -0.04 7.44 7.59 2jsdA11 TRP 149 HZ3 0.05 0.08 -0.01 -0.04 7.13 7.21 2jsdA11 TRP 149 HH2 0.01 -0.10 0.03 -0.04 7.19 7.08 2jsdA11 SER 150 H 0.15 0.45 0.01 -0.55 8.46 8.52 2jsdA11 SER 150 HA -0.08 0.26 0.58 -0.75 4.49 4.49 2jsdA11 SER 150 HB2 -0.08 0.07 0.19 -0.04 3.95 4.09 2jsdA11 SER 150 HB3 -0.06 -0.03 0.08 -0.04 3.93 3.89 2jsdA11 SER 151 H -0.02 0.20 -0.53 -0.55 8.46 7.57 2jsdA11 SER 151 HA -0.06 0.07 0.68 -0.75 4.49 4.43 2jsdA11 SER 151 HB2 -0.14 0.13 0.13 -0.04 3.95 4.03 2jsdA11 SER 151 HB3 -0.24 -0.04 -0.01 -0.04 3.93 3.60 2jsdA11 ALA 152 H -0.05 0.16 -0.07 -0.55 8.40 7.90 2jsdA11 ALA 152 HA -0.07 -0.02 0.30 -0.75 4.34 3.80 2jsdA11 ALA 152 HB3 0.07 -0.00 0.18 -0.04 1.41 1.61 2jsdA11 VAL 153 H -0.01 0.39 -0.25 -0.55 8.24 7.82 2jsdA11 VAL 153 HA -0.00 0.15 0.70 -0.75 4.13 4.23 2jsdA11 VAL 153 HB -0.02 0.09 -0.29 -0.04 2.12 1.87 2jsdA11 VAL 153 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.76 2jsdA11 VAL 153 HG23 -0.11 -0.04 -0.20 -0.04 0.95 0.56 2jsdA11 PRO 154 HA -0.06 0.11 0.62 -0.51 4.44 4.60 2jsdA11 PRO 154 HB2 -0.01 -0.01 0.12 -0.04 2.28 2.34 2jsdA11 PRO 154 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2jsdA11 PRO 154 HG2 0.03 0.10 0.13 -0.04 2.03 2.25 2jsdA11 PRO 154 HG3 0.01 0.01 0.09 -0.04 2.03 2.09 2jsdA11 PRO 154 HD2 0.02 0.09 0.12 -0.04 3.68 3.88 2jsdA11 PRO 154 HD3 -0.00 0.13 0.13 -0.04 3.65 3.87 2jsdA11 LEU 155 H -0.16 0.42 0.24 -0.55 8.37 8.32 2jsdA11 LEU 155 HA -0.14 0.11 0.38 -0.75 4.35 3.94 2jsdA11 LEU 155 HB2 -0.51 0.14 0.23 -0.04 1.64 1.46 2jsdA11 LEU 155 HB3 -0.48 0.06 -0.21 -0.04 1.64 0.97 2jsdA11 LEU 155 HG -0.49 0.06 -0.22 -0.04 1.64 0.95 2jsdA11 LEU 155 HD13 -1.49 -0.04 -0.23 -0.04 0.93 -0.87 2jsdA11 LEU 155 HD23 -1.26 -0.02 -0.15 -0.04 0.89 -0.58 2jsdA11 SER 156 H -0.32 0.62 0.30 -0.55 8.46 8.51 2jsdA11 SER 156 HA -0.19 0.07 0.65 -0.75 4.49 4.27 2jsdA11 SER 156 HB2 -0.09 -0.07 0.07 -0.04 3.95 3.81 2jsdA11 SER 156 HB3 -0.07 -0.03 -0.04 -0.04 3.93 3.75 2jsdA11 PHE 157 H -0.02 0.22 0.14 -0.55 8.34 8.12 2jsdA11 PHE 157 HA 0.01 0.28 0.89 -0.75 4.62 5.05 2jsdA11 PHE 157 HB2 -0.20 -0.05 0.15 -0.04 3.15 3.01 2jsdA11 PHE 157 HB3 -0.40 -0.02 -0.04 -0.04 3.06 2.56 2jsdA11 PHE 157 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 2jsdA11 PHE 157 HE2 0.04 0.03 -0.07 -0.04 7.38 7.35 2jsdA11 PHE 157 HZ -0.40 0.02 -0.12 -0.04 7.32 6.78 2jsdA11 VAL 158 H 0.14 0.73 0.35 -0.55 8.24 8.91 2jsdA11 VAL 158 HA -0.06 0.11 0.80 -0.75 4.13 4.23 2jsdA11 VAL 158 HB -0.01 0.01 -0.03 -0.04 2.12 2.04 2jsdA11 VAL 158 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 2jsdA11 VAL 158 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2jsdA11 ARG 159 H -0.07 0.22 0.12 -0.55 8.46 8.18 2jsdA11 ARG 159 HA 0.05 0.10 1.01 -0.75 4.34 4.75 2jsdA11 ARG 159 HB2 -0.01 -0.09 -0.03 -0.04 1.90 1.73 2jsdA11 ARG 159 HB3 -0.11 0.02 -0.04 -0.04 1.80 1.63 2jsdA11 ARG 159 HG2 -0.03 0.05 0.13 -0.04 1.67 1.78 2jsdA11 ARG 159 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 2jsdA11 ARG 159 HD2 -0.13 0.02 -0.00 -0.04 3.22 3.06 2jsdA11 ARG 159 HD3 -0.11 -0.04 0.10 -0.04 3.22 3.12 2jsdA11 ILE 160 H 0.03 0.60 0.35 -0.55 8.25 8.68 2jsdA11 ILE 160 HA 0.00 0.08 0.48 -0.75 4.18 3.99 2jsdA11 ILE 160 HB 0.00 0.18 0.10 -0.04 1.89 2.13 2jsdA11 ILE 160 HG12 0.01 0.01 -0.01 -0.04 1.49 1.46 2jsdA11 ILE 160 HG13 0.01 -0.10 -0.18 -0.04 1.21 0.90 2jsdA11 ILE 160 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 2jsdA11 ILE 160 HD13 -0.01 0.04 -0.55 -0.04 0.88 0.32 2jsdA11 ASN 161 H 0.01 0.06 -0.26 -0.55 8.53 7.79 2jsdA11 ASN 161 HA 0.01 -0.12 0.31 -0.75 4.76 4.21 2jsdA11 ASN 161 HB2 0.01 0.09 -0.31 -0.04 2.88 2.63 2jsdA11 ASN 161 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 2jsdA11 ASN 161 HD21 0.00 0.09 -0.03 -0.04 7.03 7.05 2jsdA11 ASN 161 HD22 0.03 -0.05 0.03 -0.04 7.74 7.71 2jsdA11 SER 162 H 0.01 0.38 -0.99 -0.55 8.46 7.31 2jsdA11 SER 162 HA 0.01 0.06 0.65 -0.75 4.49 4.45 2jsdA11 SER 162 HB2 0.01 0.09 -0.24 -0.04 3.95 3.78 2jsdA11 SER 162 HB3 0.01 0.10 -0.06 -0.04 3.93 3.93 2jsdA11 GLY 163 H 0.00 0.13 0.11 -0.55 8.43 8.12 2jsdA11 GLY 163 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2jsdA11 GLY 163 HA3 -0.00 0.16 0.67 -0.51 4.01 4.33 2jsdA11 GLU 164 H -0.01 0.15 0.08 -0.55 8.60 8.28 2jsdA11 GLU 164 HA -0.01 0.11 0.82 -0.75 4.29 4.45 2jsdA11 GLU 164 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.03 2jsdA11 GLU 164 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 2jsdA11 GLU 164 HG2 -0.01 0.08 -0.20 -0.04 2.34 2.16 2jsdA11 GLU 164 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 2jsdA11 ALA 165 H -0.02 0.16 -0.06 -0.55 8.40 7.93 2jsdA11 ALA 165 HA -0.04 0.13 0.56 -0.75 4.34 4.23 2jsdA11 ALA 165 HB3 -0.03 0.03 -0.40 -0.04 1.41 0.97 2jsdA11 ASP 166 H -0.14 0.30 0.16 -0.55 8.40 8.18 2jsdA11 ASP 166 HA -0.06 0.21 0.82 -0.75 4.63 4.83 2jsdA11 ASP 166 HB2 -0.22 -0.11 0.19 -0.04 2.71 2.53 2jsdA11 ASP 166 HB3 -0.38 0.02 0.06 -0.04 2.70 2.36 2jsdA11 ILE 167 H -0.26 0.31 0.20 -0.55 8.25 7.95 2jsdA11 ILE 167 HA -0.17 0.24 0.71 -0.75 4.18 4.21 2jsdA11 ILE 167 HB -1.31 -0.12 0.09 -0.04 1.89 0.51 2jsdA11 ILE 167 HG12 -0.29 0.22 -0.26 -0.04 1.49 1.12 2jsdA11 ILE 167 HG13 -0.59 -0.09 -0.23 -0.04 1.21 0.25 2jsdA11 ILE 167 HG23 -0.30 -0.02 -0.07 -0.04 0.93 0.51 2jsdA11 ILE 167 HD13 -0.84 -0.01 -0.09 -0.04 0.88 -0.09 2jsdA11 MET 168 H -0.04 0.30 0.02 -0.55 8.47 8.21 2jsdA11 MET 168 HA 0.01 0.14 0.77 -0.75 4.52 4.69 2jsdA11 MET 168 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 2jsdA11 MET 168 HB3 0.03 0.02 0.04 -0.04 2.03 2.08 2jsdA11 MET 168 HG2 -0.00 0.03 -0.08 -0.04 2.63 2.54 2jsdA11 MET 168 HG3 -0.02 -0.00 -0.23 -0.04 2.56 2.27 2jsdA11 MET 168 HE3 0.02 -0.00 -0.05 -0.04 2.10 2.03 2jsdA11 ILE 169 H 0.07 0.13 0.07 -0.55 8.25 7.98 2jsdA11 ILE 169 HA 0.07 0.18 0.59 -0.75 4.18 4.27 2jsdA11 ILE 169 HB -0.26 -0.00 -0.05 -0.04 1.89 1.54 2jsdA11 ILE 169 HG12 -0.05 -0.03 0.05 -0.04 1.49 1.42 2jsdA11 ILE 169 HG13 -0.08 -0.02 -0.03 -0.04 1.21 1.04 2jsdA11 ILE 169 HG23 0.24 -0.00 -0.07 -0.04 0.93 1.06 2jsdA11 ILE 169 HD13 0.11 0.01 -0.06 -0.04 0.88 0.90 2jsdA11 SER 170 H 0.05 0.62 0.43 -0.55 8.46 9.02 2jsdA11 SER 170 HA -0.00 0.05 0.86 -0.75 4.49 4.64 2jsdA11 SER 170 HB2 0.03 0.03 -0.04 -0.04 3.95 3.93 2jsdA11 SER 170 HB3 0.02 -0.05 0.01 -0.04 3.93 3.88 2jsdA11 PHE 171 H 0.22 0.14 0.03 -0.55 8.34 8.18 2jsdA11 PHE 171 HA 0.05 0.17 0.72 -0.75 4.62 4.81 2jsdA11 PHE 171 HB2 -0.01 -0.01 -0.08 -0.04 3.15 3.01 2jsdA11 PHE 171 HB3 0.05 0.06 -0.12 -0.04 3.06 3.00 2jsdA11 PHE 171 HD2 -0.09 0.16 -0.18 -0.04 7.28 7.12 2jsdA11 PHE 171 HE2 -0.54 0.04 -0.03 -0.04 7.38 6.81 2jsdA11 PHE 171 HZ -0.46 -0.03 -0.03 -0.04 7.32 6.75 2jsdA11 GLU 172 H 0.04 0.67 0.26 -0.55 8.60 9.03 2jsdA11 GLU 172 HA -0.03 0.16 0.72 -0.75 4.29 4.39 2jsdA11 GLU 172 HB2 -0.66 0.02 -0.16 -0.04 2.09 1.25 2jsdA11 GLU 172 HB3 -0.67 -0.03 -0.10 -0.04 1.99 1.15 2jsdA11 GLU 172 HG2 -0.37 0.06 -0.49 -0.04 2.34 1.50 2jsdA11 GLU 172 HG3 -1.04 0.07 -0.18 -0.04 2.34 1.15 2jsdA11 ASN 173 H 0.08 0.28 -0.04 -0.55 8.53 8.30 2jsdA11 ASN 173 HA 0.17 0.02 0.68 -0.75 4.76 4.87 2jsdA11 ASN 173 HB2 0.12 -0.01 0.01 -0.04 2.88 2.96 2jsdA11 ASN 173 HB3 0.14 -0.08 -0.19 -0.04 2.79 2.62 2jsdA11 ASN 173 HD21 0.10 -0.10 -0.21 -0.04 7.03 6.77 2jsdA11 ASN 173 HD22 0.08 0.05 -0.06 -0.04 7.74 7.77 2jsdA11 GLY 174 H 0.33 0.18 -0.26 -0.55 8.43 8.13 2jsdA11 GLY 174 HA2 0.11 0.00 -0.10 -0.51 4.01 3.51 2jsdA11 GLY 174 HA3 0.12 0.10 0.28 -0.51 4.01 4.00 2jsdA11 ASP 175 H -0.02 0.55 -0.16 -0.55 8.40 8.23 2jsdA11 ASP 175 HA -0.06 0.00 0.34 -0.75 4.63 4.15 2jsdA11 ASP 175 HB2 0.01 -0.01 0.18 -0.04 2.71 2.85 2jsdA11 ASP 175 HB3 0.02 0.05 0.11 -0.04 2.70 2.83 2jsdA11 HIS 176 H -0.12 0.04 -0.83 -0.55 8.41 6.95 2jsdA11 HIS 176 HA 0.00 0.14 0.09 -0.75 4.63 4.11 2jsdA11 HIS 176 HB2 -0.10 0.01 0.02 -0.04 3.26 3.16 2jsdA11 HIS 176 HB3 -0.01 0.08 -0.16 -0.04 3.20 3.07 2jsdA11 HIS 176 HD2 0.01 0.01 -0.30 -0.04 6.97 6.63 2jsdA11 HIS 176 HE1 0.10 0.17 0.03 -0.04 7.75 8.00 2jsdA11 GLY 177 H 0.01 0.24 -0.37 -0.55 8.43 7.76 2jsdA11 GLY 177 HA2 0.04 0.00 0.22 -0.51 4.01 3.77 2jsdA11 GLY 177 HA3 0.10 0.11 0.35 -0.51 4.01 4.05 2jsdA11 ASP 178 H -0.02 0.18 -0.10 -0.55 8.40 7.92 2jsdA11 ASP 178 HA 0.07 0.11 0.31 -0.75 4.63 4.37 2jsdA11 ASP 178 HB2 0.41 -0.05 0.08 -0.04 2.71 3.10 2jsdA11 ASP 178 HB3 0.40 0.23 -0.17 -0.04 2.70 3.12 2jsdA11 SER 179 H -0.12 0.19 0.05 -0.55 8.46 8.03 2jsdA11 SER 179 HA -0.21 0.07 0.23 -0.75 4.49 3.82 2jsdA11 SER 179 HB2 -0.25 -0.02 0.12 -0.04 3.95 3.75 2jsdA11 SER 179 HB3 -0.57 0.06 -0.01 -0.04 3.93 3.36 2jsdA11 TYR 180 H -0.50 0.03 -0.78 -0.55 8.29 6.49 2jsdA11 TYR 180 HA -1.07 0.20 0.79 -0.75 4.56 3.72 2jsdA11 TYR 180 HB2 -0.69 0.04 0.12 -0.04 3.06 2.48 2jsdA11 TYR 180 HB3 -0.96 0.02 0.04 -0.04 2.98 2.04 2jsdA11 TYR 180 HD2 -0.13 0.02 -0.11 -0.04 7.15 6.89 2jsdA11 TYR 180 HE2 -0.49 0.03 -0.09 -0.04 6.85 6.25 2jsdA11 PRO 181 HA -0.37 -0.03 0.36 -0.51 4.44 3.90 2jsdA11 PRO 181 HB2 -0.05 -0.02 0.24 -0.04 2.28 2.42 2jsdA11 PRO 181 HB3 -0.13 0.07 0.09 -0.04 2.02 2.00 2jsdA11 PRO 181 HG2 0.06 0.01 -0.03 -0.04 2.03 2.04 2jsdA11 PRO 181 HG3 -0.04 0.06 0.02 -0.04 2.03 2.03 2jsdA11 PRO 181 HD2 -0.34 0.28 -0.03 -0.04 3.68 3.55 2jsdA11 PRO 181 HD3 -0.26 0.18 -0.25 -0.04 3.65 3.27 2jsdA11 PHE 182 H -0.68 0.70 -0.66 -0.55 8.34 7.15 2jsdA11 PHE 182 HA 0.03 0.04 0.70 -0.75 4.62 4.64 2jsdA11 PHE 182 HB2 0.01 -0.03 0.01 -0.04 3.15 3.11 2jsdA11 PHE 182 HB3 0.00 0.08 -0.10 -0.04 3.06 3.00 2jsdA11 PHE 182 HD2 -0.01 0.04 -0.28 -0.04 7.28 6.98 2jsdA11 PHE 182 HE2 -0.03 0.05 -0.04 -0.04 7.38 7.32 2jsdA11 PHE 182 HZ 0.05 0.05 -0.01 -0.04 7.32 7.37 2jsdA11 ASP 183 H 0.26 0.06 0.14 -0.55 8.40 8.31 2jsdA11 ASP 183 HA 0.25 0.14 0.33 -0.75 4.63 4.60 2jsdA11 ASP 183 HB2 0.21 0.12 0.16 -0.04 2.71 3.16 2jsdA11 ASP 183 HB3 0.26 -0.33 -0.15 -0.04 2.70 2.44 2jsdA11 GLY 184 H 0.13 -0.07 0.11 -0.55 8.43 8.05 2jsdA11 GLY 184 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 2jsdA11 GLY 184 HA3 0.04 0.14 0.29 -0.51 4.01 3.97 2jsdA11 PRO 185 HA 0.04 0.10 0.54 -0.51 4.44 4.61 2jsdA11 PRO 185 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 2jsdA11 PRO 185 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2jsdA11 PRO 185 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2jsdA11 PRO 185 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2jsdA11 PRO 185 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 2jsdA11 PRO 185 HD3 0.04 0.08 0.16 -0.04 3.65 3.89 2jsdA11 ARG 186 H 0.03 0.11 0.06 -0.55 8.46 8.11 2jsdA11 ARG 186 HA 0.02 0.02 0.17 -0.75 4.34 3.80 2jsdA11 ARG 186 HB2 0.10 -0.01 0.13 -0.04 1.90 2.08 2jsdA11 ARG 186 HB3 0.08 -0.03 0.05 -0.04 1.80 1.86 2jsdA11 ARG 186 HG2 0.01 0.16 0.07 -0.04 1.67 1.87 2jsdA11 ARG 186 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 2jsdA11 ARG 186 HD2 0.01 -0.03 -0.12 -0.04 3.22 3.04 2jsdA11 ARG 186 HD3 0.01 0.01 -0.46 -0.04 3.22 2.74 2jsdA11 GLY 187 H -0.03 0.03 0.07 -0.55 8.43 7.96 2jsdA11 GLY 187 HA2 -0.04 -0.03 0.32 -0.51 4.01 3.75 2jsdA11 GLY 187 HA3 -0.03 0.06 0.34 -0.51 4.01 3.87 2jsdA11 THR 188 H -0.03 0.23 0.21 -0.55 8.28 8.15 2jsdA11 THR 188 HA -0.05 -0.03 0.51 -0.75 4.39 4.07 2jsdA11 THR 188 HB 0.04 0.30 0.24 -0.04 4.32 4.85 2jsdA11 THR 188 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.10 2jsdA11 LEU 189 H -0.13 0.16 0.21 -0.55 8.37 8.07 2jsdA11 LEU 189 HA -0.17 0.10 0.43 -0.75 4.35 3.95 2jsdA11 LEU 189 HB2 -0.11 -0.01 -0.01 -0.04 1.64 1.48 2jsdA11 LEU 189 HB3 -0.23 -0.06 0.02 -0.04 1.64 1.33 2jsdA11 LEU 189 HG -0.31 0.11 0.08 -0.04 1.64 1.48 2jsdA11 LEU 189 HD13 -0.49 -0.02 -0.00 -0.04 0.93 0.38 2jsdA11 LEU 189 HD23 -1.21 -0.01 -0.16 -0.04 0.89 -0.52 2jsdA11 ALA 190 H -0.04 0.20 -0.02 -0.55 8.40 8.00 2jsdA11 ALA 190 HA -0.12 -0.04 0.62 -0.75 4.34 4.04 2jsdA11 ALA 190 HB3 -0.32 0.02 -0.19 -0.04 1.41 0.89 2jsdA11 HIS 191 H -0.34 0.22 0.07 -0.55 8.41 7.83 2jsdA11 HIS 191 HA -0.12 0.05 0.70 -0.75 4.63 4.51 2jsdA11 HIS 191 HB2 -0.17 0.04 0.05 -0.04 3.26 3.14 2jsdA11 HIS 191 HB3 -0.09 -0.07 -0.34 -0.04 3.20 2.65 2jsdA11 HIS 191 HD2 -0.57 0.28 -0.19 -0.04 6.97 6.44 2jsdA11 HIS 191 HE1 0.58 -0.04 -0.10 -0.04 7.75 8.15 2jsdA11 ALA 192 H -0.09 0.16 0.14 -0.55 8.40 8.07 2jsdA11 ALA 192 HA -0.25 0.11 0.96 -0.75 4.34 4.40 2jsdA11 ALA 192 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 2jsdA11 PHE 193 H 0.16 0.58 0.12 -0.55 8.34 8.64 2jsdA11 PHE 193 HA 0.07 0.05 0.67 -0.75 4.62 4.66 2jsdA11 PHE 193 HB2 -0.00 0.19 0.20 -0.04 3.15 3.49 2jsdA11 PHE 193 HB3 0.04 -0.03 0.09 -0.04 3.06 3.12 2jsdA11 PHE 193 HD2 0.03 0.05 -0.04 -0.04 7.28 7.28 2jsdA11 PHE 193 HE2 0.13 -0.03 -0.06 -0.04 7.38 7.38 2jsdA11 PHE 193 HZ -0.04 -0.14 -0.01 -0.04 7.32 7.09 2jsdA11 ALA 194 H 0.27 0.01 0.08 -0.55 8.40 8.22 2jsdA11 ALA 194 HA 0.09 0.42 0.59 -0.75 4.34 4.69 2jsdA11 ALA 194 HB3 0.06 -0.01 0.05 -0.04 1.41 1.48 2jsdA11 PRO 195 HA -0.30 0.02 0.31 -0.51 4.44 3.95 2jsdA11 PRO 195 HB2 -1.14 0.12 -0.12 -0.04 2.28 1.10 2jsdA11 PRO 195 HB3 -0.64 0.19 -0.08 -0.04 2.02 1.45 2jsdA11 PRO 195 HG2 -0.28 0.00 -0.16 -0.04 2.03 1.56 2jsdA11 PRO 195 HG3 -0.24 0.15 -0.31 -0.04 2.03 1.59 2jsdA11 PRO 195 HD2 -0.05 0.03 0.15 -0.04 3.68 3.77 2jsdA11 PRO 195 HD3 -0.01 0.17 -0.18 -0.04 3.65 3.59 2jsdA11 GLY 196 H -0.72 0.21 -0.16 -0.55 8.43 7.21 2jsdA11 GLY 196 HA2 -0.28 0.20 0.41 -0.51 4.01 3.83 2jsdA11 GLY 196 HA3 -0.18 -0.18 0.33 -0.51 4.01 3.47 2jsdA11 GLU 197 H -0.12 -0.05 0.01 -0.55 8.60 7.90 2jsdA11 GLU 197 HA 0.03 0.21 0.61 -0.75 4.29 4.39 2jsdA11 GLU 197 HB2 -0.06 -0.10 0.17 -0.04 2.09 2.05 2jsdA11 GLU 197 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 2jsdA11 GLU 197 HG2 -0.06 0.17 -0.24 -0.04 2.34 2.16 2jsdA11 GLU 197 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.22 2jsdA11 GLY 198 H -0.06 0.05 0.14 -0.55 8.43 8.01 2jsdA11 GLY 198 HA2 -0.05 0.14 0.37 -0.51 4.01 3.96 2jsdA11 GLY 198 HA3 -0.08 -0.06 0.42 -0.51 4.01 3.78 2jsdA11 LEU 199 H -0.23 0.04 0.13 -0.55 8.37 7.77 2jsdA11 LEU 199 HA -0.36 0.13 0.42 -0.75 4.35 3.79 2jsdA11 LEU 199 HB2 -0.91 -0.04 0.04 -0.04 1.64 0.69 2jsdA11 LEU 199 HB3 -1.29 0.03 0.06 -0.04 1.64 0.40 2jsdA11 LEU 199 HG -0.18 -0.07 0.11 -0.04 1.64 1.46 2jsdA11 LEU 199 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.87 2jsdA11 LEU 199 HD23 -0.05 0.03 0.04 -0.04 0.89 0.86 2jsdA11 GLY 200 H -0.35 -0.15 -0.29 -0.55 8.43 7.10 2jsdA11 GLY 200 HA2 -0.04 0.18 0.38 -0.51 4.01 4.02 2jsdA11 GLY 200 HA3 -0.12 -0.13 0.06 -0.51 4.01 3.31 2jsdA11 GLY 201 H 0.18 0.44 -0.14 -0.55 8.43 8.35 2jsdA11 GLY 201 HA2 0.34 0.06 0.20 -0.51 4.01 4.10 2jsdA11 GLY 201 HA3 0.45 0.13 0.55 -0.51 4.01 4.63 2jsdA11 ASP 202 H 0.01 0.39 -0.35 -0.55 8.40 7.90 2jsdA11 ASP 202 HA -0.03 -0.10 0.36 -0.75 4.63 4.10 2jsdA11 ASP 202 HB2 -0.12 0.04 0.12 -0.04 2.71 2.70 2jsdA11 ASP 202 HB3 -0.09 -0.05 0.05 -0.04 2.70 2.57 2jsdA11 THR 203 H 0.02 0.09 -0.00 -0.55 8.28 7.84 2jsdA11 THR 203 HA -0.02 0.05 0.63 -0.75 4.39 4.30 2jsdA11 THR 203 HB 0.35 -0.07 -0.13 -0.04 4.32 4.43 2jsdA11 THR 203 HG23 0.33 0.05 -0.21 -0.04 1.22 1.34 2jsdA11 HIS 204 H -0.17 0.29 0.13 -0.55 8.41 8.12 2jsdA11 HIS 204 HA -0.07 0.31 0.97 -0.75 4.63 5.08 2jsdA11 HIS 204 HB2 -0.51 0.20 0.17 -0.04 3.26 3.08 2jsdA11 HIS 204 HB3 -0.20 -0.07 -0.06 -0.04 3.20 2.83 2jsdA11 HIS 204 HD2 0.00 0.20 -0.08 -0.04 6.97 7.06 2jsdA11 HIS 204 HE1 0.35 0.01 -0.22 -0.04 7.75 7.85 2jsdA11 PHE 205 H 0.03 0.54 0.25 -0.55 8.34 8.61 2jsdA11 PHE 205 HA -0.13 -0.04 0.37 -0.75 4.62 4.07 2jsdA11 PHE 205 HB2 -1.27 -0.01 -0.01 -0.04 3.15 1.82 2jsdA11 PHE 205 HB3 -0.64 0.07 -0.09 -0.04 3.06 2.35 2jsdA11 PHE 205 HD2 -0.60 0.03 -0.15 -0.04 7.28 6.52 2jsdA11 PHE 205 HE2 -0.24 0.01 -0.14 -0.04 7.38 6.97 2jsdA11 PHE 205 HZ -0.39 -0.00 -0.09 -0.04 7.32 6.79 2jsdA11 ASP 206 H 0.14 0.16 0.22 -0.55 8.40 8.37 2jsdA11 ASP 206 HA 0.19 0.16 0.45 -0.75 4.63 4.67 2jsdA11 ASP 206 HB2 0.27 0.19 0.01 -0.04 2.71 3.14 2jsdA11 ASP 206 HB3 0.20 -0.04 0.01 -0.04 2.70 2.83 2jsdA11 ASN 207 H 0.24 0.70 0.34 -0.55 8.53 9.26 2jsdA11 ASN 207 HA 0.57 0.14 0.61 -0.75 4.76 5.33 2jsdA11 ASN 207 HB2 0.31 0.02 -0.14 -0.04 2.88 3.03 2jsdA11 ASN 207 HB3 0.19 -0.01 -0.16 -0.04 2.79 2.78 2jsdA11 ASN 207 HD21 0.29 0.07 0.27 -0.04 7.03 7.62 2jsdA11 ASN 207 HD22 0.16 -0.07 0.11 -0.04 7.74 7.90 2jsdA11 ALA 208 H 0.19 0.15 -0.12 -0.55 8.40 8.06 2jsdA11 ALA 208 HA 0.10 0.08 0.34 -0.75 4.34 4.10 2jsdA11 ALA 208 HB3 0.10 0.03 -0.04 -0.04 1.41 1.46 2jsdA11 GLU 209 H 0.14 0.18 -1.02 -0.55 8.60 7.35 2jsdA11 GLU 209 HA -0.02 0.09 0.72 -0.75 4.29 4.33 2jsdA11 GLU 209 HB2 -0.04 -0.12 0.13 -0.04 2.09 2.02 2jsdA11 GLU 209 HB3 0.02 -0.08 -0.18 -0.04 1.99 1.70 2jsdA11 GLU 209 HG2 0.10 -0.06 -0.27 -0.04 2.34 2.07 2jsdA11 GLU 209 HG3 -0.38 0.09 -0.13 -0.04 2.34 1.87 2jsdA11 LYS 210 H -0.21 0.10 0.14 -0.55 8.42 7.89 2jsdA11 LYS 210 HA -0.11 0.11 0.71 -0.75 4.32 4.28 2jsdA11 LYS 210 HB2 -0.20 -0.03 -0.10 -0.04 1.87 1.49 2jsdA11 LYS 210 HB3 -0.16 0.06 0.06 -0.04 1.79 1.70 2jsdA11 LYS 210 HG2 -0.52 -0.01 0.15 -0.04 1.46 1.04 2jsdA11 LYS 210 HG3 -0.60 -0.16 0.01 -0.04 1.46 0.66 2jsdA11 LYS 210 HD2 -0.51 0.06 0.01 -0.04 1.69 1.20 2jsdA11 LYS 210 HD3 -0.25 0.02 -0.01 -0.04 1.68 1.39 2jsdA11 LYS 210 HE2 -0.14 0.01 0.04 -0.04 2.99 2.85 2jsdA11 LYS 210 HE3 -0.19 -0.03 0.08 -0.04 2.99 2.81 2jsdA11 TRP 211 H 0.08 0.24 0.22 -0.55 7.97 7.96 2jsdA11 TRP 211 HA 0.16 0.22 0.83 -0.75 4.62 5.08 2jsdA11 TRP 211 HB2 0.09 -0.09 0.12 -0.04 3.23 3.30 2jsdA11 TRP 211 HB3 0.15 -0.03 0.03 -0.04 3.23 3.34 2jsdA11 TRP 211 HD1 0.13 -0.01 -0.09 -0.04 7.22 7.22 2jsdA11 TRP 211 HE1 0.28 0.32 -0.05 -0.04 10.20 10.71 2jsdA11 TRP 211 HE3 0.24 -0.05 -0.13 -0.04 7.59 7.60 2jsdA11 TRP 211 HZ2 0.14 0.25 0.10 -0.04 7.44 7.89 2jsdA11 TRP 211 HZ3 0.18 -0.03 -0.38 -0.04 7.13 6.86 2jsdA11 TRP 211 HH2 0.00 0.04 -0.08 -0.04 7.19 7.12 2jsdA11 THR 212 H 0.29 0.72 0.27 -0.55 8.28 9.01 2jsdA11 THR 212 HA 0.17 0.13 0.37 -0.75 4.39 4.30 2jsdA11 THR 212 HB 0.07 0.16 -0.03 -0.04 4.32 4.48 2jsdA11 THR 212 HG23 0.05 -0.04 -0.12 -0.04 1.22 1.07 2jsdA11 MET 213 H 0.13 0.17 0.08 -0.55 8.47 8.30 2jsdA11 MET 213 HA 0.19 0.11 0.55 -0.75 4.52 4.61 2jsdA11 MET 213 HB2 0.11 0.02 0.08 -0.04 2.15 2.32 2jsdA11 MET 213 HB3 0.14 0.04 0.21 -0.04 2.03 2.39 2jsdA11 MET 213 HG2 0.15 -0.04 -0.29 -0.04 2.63 2.41 2jsdA11 MET 213 HG3 0.11 0.03 -0.00 -0.04 2.56 2.65 2jsdA11 MET 213 HE3 0.09 0.02 0.03 -0.04 2.10 2.20 2jsdA11 GLY 214 H 0.14 0.14 -0.08 -0.55 8.43 8.09 2jsdA11 GLY 214 HA2 0.12 0.19 0.74 -0.51 4.01 4.54 2jsdA11 GLY 214 HA3 0.07 0.02 0.26 -0.51 4.01 3.85 2jsdA11 THR 215 H 0.03 0.18 0.08 -0.55 8.28 8.02 2jsdA11 THR 215 HA 0.12 0.11 0.08 -0.75 4.39 3.94 2jsdA11 THR 215 HB -0.15 0.07 0.03 -0.04 4.32 4.23 2jsdA11 THR 215 HG23 -0.48 0.01 0.02 -0.04 1.22 0.73 2jsdA11 ASN 216 H -0.00 -0.05 -0.40 -0.55 8.53 7.53 2jsdA11 ASN 216 HA -0.06 0.06 0.52 -0.75 4.76 4.53 2jsdA11 ASN 216 HB2 -0.04 0.00 0.07 -0.04 2.88 2.86 2jsdA11 ASN 216 HB3 -0.03 -0.08 0.07 -0.04 2.79 2.71 2jsdA11 ASN 216 HD21 -0.05 -0.02 -0.02 -0.04 7.03 6.90 2jsdA11 ASN 216 HD22 -0.08 0.01 -0.06 -0.04 7.74 7.57 2jsdA11 GLY 217 H -0.06 0.04 -0.03 -0.55 8.43 7.83 2jsdA11 GLY 217 HA2 -0.55 0.15 0.50 -0.51 4.01 3.60 2jsdA11 GLY 217 HA3 -0.27 -0.09 0.22 -0.51 4.01 3.36 2jsdA11 PHE 218 H -0.42 0.13 0.02 -0.55 8.34 7.52 2jsdA11 PHE 218 HA -0.02 0.14 0.53 -0.75 4.62 4.52 2jsdA11 PHE 218 HB2 -0.69 0.15 0.11 -0.04 3.15 2.69 2jsdA11 PHE 218 HB3 -0.18 0.01 0.01 -0.04 3.06 2.86 2jsdA11 PHE 218 HD2 -0.92 0.12 -0.02 -0.04 7.28 6.41 2jsdA11 PHE 218 HE2 -0.54 -0.01 -0.01 -0.04 7.38 6.77 2jsdA11 PHE 218 HZ -0.27 -0.02 0.00 -0.04 7.32 7.00 2jsdA11 ASN 219 H 0.39 0.20 0.12 -0.55 8.53 8.69 2jsdA11 ASN 219 HA 0.34 0.34 0.78 -0.75 4.76 5.47 2jsdA11 ASN 219 HB2 0.06 -0.07 0.12 -0.04 2.88 2.95 2jsdA11 ASN 219 HB3 0.15 -0.04 0.04 -0.04 2.79 2.90 2jsdA11 ASN 219 HD21 -0.29 0.00 0.06 -0.04 7.03 6.76 2jsdA11 ASN 219 HD22 -0.88 0.06 -0.08 -0.04 7.74 6.81 2jsdA11 LEU 220 H 0.42 0.34 0.23 -0.55 8.37 8.81 2jsdA11 LEU 220 HA 0.20 0.11 0.34 -0.75 4.35 4.24 2jsdA11 LEU 220 HB2 0.16 0.04 0.12 -0.04 1.64 1.92 2jsdA11 LEU 220 HB3 0.15 -0.02 0.12 -0.04 1.64 1.84 2jsdA11 LEU 220 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 2jsdA11 LEU 220 HD13 -0.46 0.01 -0.03 -0.04 0.93 0.41 2jsdA11 LEU 220 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.66 2jsdA11 PHE 221 H 0.33 0.09 -0.02 -0.55 8.34 8.19 2jsdA11 PHE 221 HA 0.09 0.23 0.35 -0.75 4.62 4.53 2jsdA11 PHE 221 HB2 0.10 0.06 0.21 -0.04 3.15 3.47 2jsdA11 PHE 221 HB3 0.11 -0.09 0.13 -0.04 3.06 3.17 2jsdA11 PHE 221 HD2 0.12 -0.02 0.04 -0.04 7.28 7.39 2jsdA11 PHE 221 HE2 0.13 0.05 -0.22 -0.04 7.38 7.30 2jsdA11 PHE 221 HZ 0.01 0.00 -0.12 -0.04 7.32 7.17 2jsdA11 THR 222 H 0.05 0.04 -0.17 -0.55 8.28 7.66 2jsdA11 THR 222 HA -0.14 0.06 0.39 -0.75 4.39 3.95 2jsdA11 THR 222 HB -0.03 0.05 0.14 -0.04 4.32 4.43 2jsdA11 THR 222 HG23 -0.22 0.02 0.12 -0.04 1.22 1.10 2jsdA11 VAL 223 H 0.18 0.44 -0.10 -0.55 8.24 8.22 2jsdA11 VAL 223 HA 0.01 0.12 0.66 -0.75 4.13 4.18 2jsdA11 VAL 223 HB -0.04 -0.06 -0.03 -0.04 2.12 1.95 2jsdA11 VAL 223 HG13 0.25 0.04 -0.04 -0.04 0.97 1.18 2jsdA11 VAL 223 HG23 0.19 0.03 -0.06 -0.04 0.95 1.06 2jsdA11 ALA 224 H 0.12 0.63 -0.09 -0.55 8.40 8.52 2jsdA11 ALA 224 HA -0.14 -0.03 0.27 -0.75 4.34 3.69 2jsdA11 ALA 224 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 2jsdA11 ALA 225 H 0.09 0.48 -0.04 -0.55 8.40 8.39 2jsdA11 ALA 225 HA 0.48 0.06 0.39 -0.75 4.34 4.51 2jsdA11 ALA 225 HB3 0.03 0.02 0.06 -0.04 1.41 1.47 2jsdA11 HIS 226 H 0.18 0.22 -0.51 -0.55 8.41 7.75 2jsdA11 HIS 226 HA 0.21 -0.01 0.36 -0.75 4.63 4.44 2jsdA11 HIS 226 HB2 0.07 0.04 0.03 -0.04 3.26 3.36 2jsdA11 HIS 226 HB3 0.05 0.11 0.11 -0.04 3.20 3.43 2jsdA11 HIS 226 HD2 0.05 -0.04 -0.43 -0.04 6.97 6.50 2jsdA11 HIS 226 HE1 0.22 0.24 -0.17 -0.04 7.75 7.99 2jsdA11 GLU 227 H 0.00 0.61 -0.03 -0.55 8.60 8.63 2jsdA11 GLU 227 HA 0.17 -0.01 0.39 -0.75 4.29 4.09 2jsdA11 GLU 227 HB2 -0.31 0.08 0.08 -0.04 2.09 1.90 2jsdA11 GLU 227 HB3 -0.08 -0.01 -0.14 -0.04 1.99 1.73 2jsdA11 GLU 227 HG2 -0.21 -0.05 -0.16 -0.04 2.34 1.88 2jsdA11 GLU 227 HG3 -0.57 0.07 -0.16 -0.04 2.34 1.64 2jsdA11 PHE 228 H -0.15 0.62 -0.17 -0.55 8.34 8.08 2jsdA11 PHE 228 HA 0.02 0.03 0.30 -0.75 4.62 4.22 2jsdA11 PHE 228 HB2 0.31 0.13 0.06 -0.04 3.15 3.61 2jsdA11 PHE 228 HB3 -0.26 -0.02 -0.03 -0.04 3.06 2.71 2jsdA11 PHE 228 HD2 0.15 -0.01 -0.19 -0.04 7.28 7.19 2jsdA11 PHE 228 HE2 0.11 0.01 -0.10 -0.04 7.38 7.36 2jsdA11 PHE 228 HZ -0.07 -0.08 -0.08 -0.04 7.32 7.05 2jsdA11 GLY 229 H 0.34 0.37 -0.42 -0.55 8.43 8.18 2jsdA11 GLY 229 HA2 -0.56 -0.05 0.31 -0.51 4.01 3.20 2jsdA11 GLY 229 HA3 0.11 0.07 0.28 -0.51 4.01 3.97 2jsdA11 HIS 230 H 0.08 0.46 -0.42 -0.55 8.41 7.98 2jsdA11 HIS 230 HA -0.02 0.23 0.58 -0.75 4.63 4.67 2jsdA11 HIS 230 HB2 0.05 0.10 0.09 -0.04 3.26 3.46 2jsdA11 HIS 230 HB3 0.02 0.03 -0.25 -0.04 3.20 2.97 2jsdA11 HIS 230 HD2 0.15 -0.09 -0.06 -0.04 6.97 6.93 2jsdA11 HIS 230 HE1 -0.85 -0.18 -0.09 -0.04 7.75 6.58 2jsdA11 ALA 231 H 0.17 0.29 -0.10 -0.55 8.40 8.22 2jsdA11 ALA 231 HA 0.23 0.08 0.24 -0.75 4.34 4.13 2jsdA11 ALA 231 HB3 0.20 -0.02 0.05 -0.04 1.41 1.60 2jsdA11 LEU 232 H 0.08 0.22 -0.45 -0.55 8.37 7.67 2jsdA11 LEU 232 HA 0.46 0.04 0.56 -0.75 4.35 4.66 2jsdA11 LEU 232 HB2 -0.07 0.00 0.09 -0.04 1.64 1.61 2jsdA11 LEU 232 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.63 2jsdA11 LEU 232 HG -0.33 0.12 -0.03 -0.04 1.64 1.37 2jsdA11 LEU 232 HD13 -1.28 -0.02 -0.01 -0.04 0.93 -0.41 2jsdA11 LEU 232 HD23 -0.11 -0.03 -0.18 -0.04 0.89 0.52 2jsdA11 GLY 233 H 0.03 0.18 -0.03 -0.55 8.43 8.07 2jsdA11 GLY 233 HA2 -0.04 0.05 0.36 -0.51 4.01 3.86 2jsdA11 GLY 233 HA3 -0.05 0.07 0.56 -0.51 4.01 4.08 2jsdA11 LEU 234 H -0.03 0.23 0.26 -0.55 8.37 8.27 2jsdA11 LEU 234 HA -0.01 0.07 0.53 -0.75 4.35 4.18 2jsdA11 LEU 234 HB2 -0.13 0.06 -0.05 -0.04 1.64 1.47 2jsdA11 LEU 234 HB3 -0.04 -0.11 0.13 -0.04 1.64 1.57 2jsdA11 LEU 234 HG -0.07 0.05 0.06 -0.04 1.64 1.64 2jsdA11 LEU 234 HD13 0.08 -0.04 0.08 -0.04 0.93 1.01 2jsdA11 LEU 234 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.71 2jsdA11 ALA 235 H -0.04 0.11 0.18 -0.55 8.40 8.10 2jsdA11 ALA 235 HA 0.01 0.19 0.67 -0.75 4.34 4.45 2jsdA11 ALA 235 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2jsdA11 HIS 236 H -0.06 0.15 0.08 -0.55 8.41 8.03 2jsdA11 HIS 236 HA -0.00 0.31 0.34 -0.75 4.63 4.52 2jsdA11 HIS 236 HB2 -0.00 -0.05 0.17 -0.04 3.26 3.34 2jsdA11 HIS 236 HB3 -0.04 0.05 0.04 -0.04 3.20 3.21 2jsdA11 HIS 236 HD2 0.26 0.26 -0.09 -0.04 6.97 7.35 2jsdA11 HIS 236 HE1 -0.04 0.01 0.01 -0.04 7.75 7.68 2jsdA11 SER 237 H 0.00 0.19 0.11 -0.55 8.46 8.21 2jsdA11 SER 237 HA 0.03 0.07 0.32 -0.75 4.49 4.15 2jsdA11 SER 237 HB2 0.05 -0.14 0.12 -0.04 3.95 3.94 2jsdA11 SER 237 HB3 0.07 -0.08 -0.03 -0.04 3.93 3.85 2jsdA11 THR 238 H 0.02 0.21 0.14 -0.55 8.28 8.10 2jsdA11 THR 238 HA -0.15 0.14 0.36 -0.75 4.39 3.99 2jsdA11 THR 238 HB 0.05 -0.02 0.16 -0.04 4.32 4.47 2jsdA11 THR 238 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 2jsdA11 ASP 239 H 0.25 0.40 -0.61 -0.55 8.40 7.89 2jsdA11 ASP 239 HA 0.12 0.19 0.36 -0.75 4.63 4.54 2jsdA11 ASP 239 HB2 0.11 -0.01 -0.15 -0.04 2.71 2.62 2jsdA11 ASP 239 HB3 0.12 -0.13 -0.14 -0.04 2.70 2.51 2jsdA11 PRO 240 HA -0.07 0.16 0.54 -0.51 4.44 4.56 2jsdA11 PRO 240 HB2 -0.01 0.04 0.09 -0.04 2.28 2.35 2jsdA11 PRO 240 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 2jsdA11 PRO 240 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 2jsdA11 PRO 240 HG3 0.02 0.06 0.05 -0.04 2.03 2.13 2jsdA11 PRO 240 HD2 0.05 0.04 0.18 -0.04 3.68 3.91 2jsdA11 PRO 240 HD3 0.05 0.23 0.17 -0.04 3.65 4.07 2jsdA11 SER 241 H 0.04 -0.02 -0.51 -0.55 8.46 7.42 2jsdA11 SER 241 HA -0.00 0.22 0.33 -0.75 4.49 4.28 2jsdA11 SER 241 HB2 0.02 -0.05 -0.02 -0.04 3.95 3.86 2jsdA11 SER 241 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.85 2jsdA11 ALA 242 H 0.06 0.48 -0.03 -0.55 8.40 8.36 2jsdA11 ALA 242 HA 0.06 -0.08 0.86 -0.75 4.34 4.43 2jsdA11 ALA 242 HB3 0.13 0.03 0.09 -0.04 1.41 1.62 2jsdA11 LEU 243 H 0.05 -0.00 0.20 -0.55 8.37 8.07 2jsdA11 LEU 243 HA 0.09 0.24 0.77 -0.75 4.35 4.70 2jsdA11 LEU 243 HB2 0.00 0.04 0.13 -0.04 1.64 1.78 2jsdA11 LEU 243 HB3 -0.00 -0.09 0.15 -0.04 1.64 1.66 2jsdA11 LEU 243 HG 0.12 0.03 -0.24 -0.04 1.64 1.50 2jsdA11 LEU 243 HD13 0.13 0.05 0.07 -0.04 0.93 1.13 2jsdA11 LEU 243 HD23 -0.09 -0.01 -0.20 -0.04 0.89 0.56 2jsdA11 MET 244 H -0.00 -0.10 0.12 -0.55 8.47 7.94 2jsdA11 MET 244 HA -0.94 0.18 0.32 -0.75 4.52 3.32 2jsdA11 MET 244 HB2 -0.08 -0.14 0.17 -0.04 2.15 2.05 2jsdA11 MET 244 HB3 -0.13 -0.09 0.15 -0.04 2.03 1.92 2jsdA11 MET 244 HG2 -0.31 0.02 -0.10 -0.04 2.63 2.20 2jsdA11 MET 244 HG3 -0.67 0.02 -0.18 -0.04 2.56 1.69 2jsdA11 MET 244 HE3 0.28 -0.05 0.01 -0.04 2.10 2.29 2jsdA11 TYR 245 H 0.19 -0.15 -0.93 -0.55 8.29 6.85 2jsdA11 TYR 245 HA 0.10 0.21 0.28 -0.75 4.56 4.39 2jsdA11 TYR 245 HB2 0.05 -0.10 0.02 -0.04 3.06 2.99 2jsdA11 TYR 245 HB3 0.07 0.04 -0.09 -0.04 2.98 2.95 2jsdA11 TYR 245 HD2 0.05 -0.06 -0.23 -0.04 7.15 6.86 2jsdA11 TYR 245 HE2 0.03 0.00 -0.25 -0.04 6.85 6.59 2jsdA11 PRO 246 HA 0.08 0.13 0.41 -0.51 4.44 4.55 2jsdA11 PRO 246 HB2 -0.19 -0.01 0.15 -0.04 2.28 2.19 2jsdA11 PRO 246 HB3 -0.29 0.02 0.09 -0.04 2.02 1.79 2jsdA11 PRO 246 HG2 -0.40 0.01 0.08 -0.04 2.03 1.67 2jsdA11 PRO 246 HG3 -0.22 0.04 0.02 -0.04 2.03 1.82 2jsdA11 PRO 246 HD2 -1.53 0.07 0.01 -0.04 3.68 2.19 2jsdA11 PRO 246 HD3 -0.25 0.10 -0.10 -0.04 3.65 3.36 2jsdA11 THR 247 H 0.20 0.64 0.19 -0.55 8.28 8.76 2jsdA11 THR 247 HA 0.08 0.01 0.31 -0.75 4.39 4.04 2jsdA11 THR 247 HB 0.26 0.14 -0.16 -0.04 4.32 4.51 2jsdA11 THR 247 HG23 0.16 0.04 -0.36 -0.04 1.22 1.01 2jsdA11 TYR 248 H 0.16 0.13 0.13 -0.55 8.29 8.15 2jsdA11 TYR 248 HA -0.03 0.09 0.70 -0.75 4.56 4.56 2jsdA11 TYR 248 HB2 -0.12 0.02 0.09 -0.04 3.06 3.01 2jsdA11 TYR 248 HB3 0.02 -0.01 0.13 -0.04 2.98 3.08 2jsdA11 TYR 248 HD2 0.02 0.01 -0.05 -0.04 7.15 7.09 2jsdA11 TYR 248 HE2 0.16 -0.05 -0.07 -0.04 6.85 6.85 2jsdA11 LYS 249 H -0.42 0.25 0.19 -0.55 8.42 7.88 2jsdA11 LYS 249 HA -0.44 0.12 0.65 -0.75 4.32 3.90 2jsdA11 LYS 249 HB2 -0.13 0.10 -0.23 -0.04 1.87 1.57 2jsdA11 LYS 249 HB3 -0.16 0.03 -0.03 -0.04 1.79 1.60 2jsdA11 LYS 249 HG2 -0.13 0.03 -0.13 -0.04 1.46 1.19 2jsdA11 LYS 249 HG3 -0.19 -0.06 -0.48 -0.04 1.46 0.69 2jsdA11 LYS 249 HD2 -0.10 0.04 -0.05 -0.04 1.69 1.54 2jsdA11 LYS 249 HD3 -0.13 -0.01 0.07 -0.04 1.68 1.56 2jsdA11 LYS 249 HE2 -0.12 0.04 -0.06 -0.04 2.99 2.80 2jsdA11 LYS 249 HE3 -0.11 0.00 -0.05 -0.04 2.99 2.80 2jsdA11 TYR 250 H -0.20 0.22 0.07 -0.55 8.29 7.83 2jsdA11 TYR 250 HA -0.23 0.09 0.87 -0.75 4.56 4.53 2jsdA11 TYR 250 HB2 -0.11 0.03 0.05 -0.04 3.06 2.99 2jsdA11 TYR 250 HB3 -0.12 0.01 0.13 -0.04 2.98 2.96 2jsdA11 TYR 250 HD2 0.02 0.01 -0.29 -0.04 7.15 6.84 2jsdA11 TYR 250 HE2 0.02 -0.02 -0.20 -0.04 6.85 6.61 2jsdA11 LYS 251 H -0.51 0.21 0.07 -0.55 8.42 7.64 2jsdA11 LYS 251 HA -0.33 0.12 0.75 -0.75 4.32 4.10 2jsdA11 LYS 251 HB2 -1.29 -0.07 -0.03 -0.04 1.87 0.45 2jsdA11 LYS 251 HB3 -1.41 0.06 -0.06 -0.04 1.79 0.33 2jsdA11 LYS 251 HG2 -0.33 0.02 -0.06 -0.04 1.46 1.05 2jsdA11 LYS 251 HG3 -0.27 0.05 -0.03 -0.04 1.46 1.17 2jsdA11 LYS 251 HD2 -0.18 0.03 -0.05 -0.04 1.69 1.44 2jsdA11 LYS 251 HD3 -0.21 -0.02 -0.18 -0.04 1.68 1.23 2jsdA11 LYS 251 HE2 -0.09 0.01 -0.07 -0.04 2.99 2.81 2jsdA11 LYS 251 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2jsdA11 ASN 252 H -0.23 0.18 0.10 -0.55 8.53 8.03 2jsdA11 ASN 252 HA 0.06 0.13 0.52 -0.75 4.76 4.71 2jsdA11 ASN 252 HB2 -0.05 0.01 0.17 -0.04 2.88 2.96 2jsdA11 ASN 252 HB3 -0.03 0.00 0.02 -0.04 2.79 2.74 2jsdA11 ASN 252 HD21 -0.04 0.01 0.04 -0.04 7.03 7.00 2jsdA11 ASN 252 HD22 -0.05 0.02 0.01 -0.04 7.74 7.67 2jsdA11 PRO 253 HA 0.38 0.08 0.23 -0.51 4.44 4.62 2jsdA11 PRO 253 HB2 0.57 0.01 0.21 -0.04 2.28 3.03 2jsdA11 PRO 253 HB3 0.22 0.02 0.08 -0.04 2.02 2.31 2jsdA11 PRO 253 HG2 0.29 0.04 0.06 -0.04 2.03 2.38 2jsdA11 PRO 253 HG3 0.21 0.02 0.09 -0.04 2.03 2.31 2jsdA11 PRO 253 HD2 0.14 0.08 0.15 -0.04 3.68 4.01 2jsdA11 PRO 253 HD3 0.05 0.31 0.30 -0.04 3.65 4.26 2jsdA11 TYR 254 H 0.39 0.52 -0.21 -0.55 8.29 8.44 2jsdA11 TYR 254 HA 0.14 0.20 0.70 -0.75 4.56 4.84 2jsdA11 TYR 254 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.03 2jsdA11 TYR 254 HB3 0.07 0.05 0.15 -0.04 2.98 3.20 2jsdA11 TYR 254 HD2 0.08 0.01 -0.23 -0.04 7.15 6.97 2jsdA11 TYR 254 HE2 0.05 0.00 -0.03 -0.04 6.85 6.84 2jsdA11 GLY 255 H 0.30 0.22 -0.53 -0.55 8.43 7.87 2jsdA11 GLY 255 HA2 0.06 0.03 0.23 -0.51 4.01 3.82 2jsdA11 GLY 255 HA3 0.04 0.20 0.55 -0.51 4.01 4.29 2jsdA11 PHE 256 H 0.37 0.01 -0.20 -0.55 8.34 7.96 2jsdA11 PHE 256 HA -0.25 0.08 0.13 -0.75 4.62 3.82 2jsdA11 PHE 256 HB2 -0.14 0.02 -0.01 -0.04 3.15 2.97 2jsdA11 PHE 256 HB3 -0.06 0.03 0.07 -0.04 3.06 3.06 2jsdA11 PHE 256 HD2 -0.08 -0.11 -0.13 -0.04 7.28 6.93 2jsdA11 PHE 256 HE2 -0.40 -0.03 -0.09 -0.04 7.38 6.82 2jsdA11 PHE 256 HZ -0.65 -0.04 -0.12 -0.04 7.32 6.47 2jsdA11 HIS 257 H -0.84 -0.07 -0.61 -0.55 8.41 6.35 2jsdA11 HIS 257 HA -0.66 -0.08 0.23 -0.75 4.63 3.37 2jsdA11 HIS 257 HB2 -0.28 0.07 0.27 -0.04 3.26 3.28 2jsdA11 HIS 257 HB3 -0.23 0.03 0.07 -0.04 3.20 3.03 2jsdA11 HIS 257 HD2 -0.08 0.03 -0.03 -0.04 6.97 6.84 2jsdA11 HIS 257 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 2jsdA11 LEU 258 H 0.06 0.19 0.17 -0.55 8.37 8.25 2jsdA11 LEU 258 HA -0.16 0.09 0.73 -0.75 4.35 4.26 2jsdA11 LEU 258 HB2 -0.09 0.09 0.07 -0.04 1.64 1.66 2jsdA11 LEU 258 HB3 -0.10 -0.24 -0.09 -0.04 1.64 1.18 2jsdA11 LEU 258 HG -0.60 -0.12 -0.06 -0.04 1.64 0.82 2jsdA11 LEU 258 HD13 -1.30 0.04 -0.24 -0.04 0.93 -0.61 2jsdA11 LEU 258 HD23 -0.29 0.03 -0.10 -0.04 0.89 0.49 2jsdA11 PRO 259 HA 0.04 0.17 0.30 -0.51 4.44 4.44 2jsdA11 PRO 259 HB2 0.02 -0.01 -0.16 -0.04 2.28 2.09 2jsdA11 PRO 259 HB3 0.03 0.09 -0.04 -0.04 2.02 2.05 2jsdA11 PRO 259 HG2 0.03 -0.19 -0.38 -0.04 2.03 1.45 2jsdA11 PRO 259 HG3 0.03 0.23 -0.57 -0.04 2.03 1.68 2jsdA11 PRO 259 HD2 -0.02 -0.10 0.14 -0.04 3.68 3.66 2jsdA11 PRO 259 HD3 0.06 0.28 0.08 -0.04 3.65 4.03 2jsdA11 LYS 260 H 0.04 -0.12 -0.11 -0.55 8.42 7.67 2jsdA11 LYS 260 HA 0.05 0.15 0.42 -0.75 4.32 4.19 2jsdA11 LYS 260 HB2 0.04 0.24 -0.13 -0.04 1.87 1.98 2jsdA11 LYS 260 HB3 0.04 -0.06 0.13 -0.04 1.79 1.85 2jsdA11 LYS 260 HG2 0.04 -0.07 -0.08 -0.04 1.46 1.31 2jsdA11 LYS 260 HG3 0.04 0.01 0.08 -0.04 1.46 1.56 2jsdA11 LYS 260 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 2jsdA11 LYS 260 HD3 0.03 0.12 0.07 -0.04 1.68 1.86 2jsdA11 LYS 260 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 2jsdA11 LYS 260 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 2jsdA11 ASP 261 H 0.05 0.69 0.28 -0.55 8.40 8.87 2jsdA11 ASP 261 HA 0.05 0.11 0.09 -0.75 4.63 4.14 2jsdA11 ASP 261 HB2 0.06 0.04 0.05 -0.04 2.71 2.81 2jsdA11 ASP 261 HB3 0.07 -0.05 0.04 -0.04 2.70 2.72 2jsdA11 ASP 262 H 0.07 0.00 -0.19 -0.55 8.40 7.73 2jsdA11 ASP 262 HA 0.17 0.11 0.51 -0.75 4.63 4.67 2jsdA11 ASP 262 HB2 0.03 0.11 -0.02 -0.04 2.71 2.79 2jsdA11 ASP 262 HB3 0.33 0.12 0.12 -0.04 2.70 3.22 2jsdA11 VAL 263 H 0.07 0.62 -0.11 -0.55 8.24 8.27 2jsdA11 VAL 263 HA 0.15 0.07 0.51 -0.75 4.13 4.10 2jsdA11 VAL 263 HB 0.04 0.09 0.19 -0.04 2.12 2.39 2jsdA11 VAL 263 HG13 0.01 0.02 -0.02 -0.04 0.97 0.93 2jsdA11 VAL 263 HG23 -0.03 -0.02 0.03 -0.04 0.95 0.88 2jsdA11 LYS 264 H 0.07 0.19 -0.03 -0.55 8.42 8.09 2jsdA11 LYS 264 HA 0.06 0.12 0.49 -0.75 4.32 4.23 2jsdA11 LYS 264 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 2jsdA11 LYS 264 HB3 0.04 -0.01 0.08 -0.04 1.79 1.86 2jsdA11 LYS 264 HG2 0.04 -0.04 0.00 -0.04 1.46 1.43 2jsdA11 LYS 264 HG3 0.06 0.04 0.07 -0.04 1.46 1.58 2jsdA11 LYS 264 HD2 0.05 0.07 -0.40 -0.04 1.69 1.37 2jsdA11 LYS 264 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.60 2jsdA11 LYS 264 HE2 0.05 0.10 0.03 -0.04 2.99 3.14 2jsdA11 LYS 264 HE3 0.04 -0.00 -0.06 -0.04 2.99 2.93 2jsdA11 GLY 265 H 0.10 0.10 -0.57 -0.55 8.43 7.51 2jsdA11 GLY 265 HA2 0.07 0.09 0.54 -0.51 4.01 4.19 2jsdA11 GLY 265 HA3 0.10 -0.01 0.30 -0.51 4.01 3.89 2jsdA11 ILE 266 H 0.22 0.64 0.12 -0.55 8.25 8.68 2jsdA11 ILE 266 HA 0.15 0.04 0.35 -0.75 4.18 3.96 2jsdA11 ILE 266 HB 0.26 -0.02 0.14 -0.04 1.89 2.24 2jsdA11 ILE 266 HG12 0.18 -0.00 -0.14 -0.04 1.49 1.48 2jsdA11 ILE 266 HG13 0.19 -0.01 0.05 -0.04 1.21 1.41 2jsdA11 ILE 266 HG23 0.33 0.03 0.08 -0.04 0.93 1.32 2jsdA11 ILE 266 HD13 -0.20 0.01 -0.04 -0.04 0.88 0.61 2jsdA11 GLN 267 H 0.13 0.56 -0.15 -0.55 8.47 8.47 2jsdA11 GLN 267 HA 0.12 0.02 0.42 -0.75 4.36 4.17 2jsdA11 GLN 267 HB2 0.07 0.12 0.10 -0.04 2.15 2.40 2jsdA11 GLN 267 HB3 0.06 0.01 0.03 -0.04 2.02 2.08 2jsdA11 GLN 267 HG2 0.06 -0.06 0.14 -0.04 2.40 2.49 2jsdA11 GLN 267 HG3 0.05 0.12 0.07 -0.04 2.39 2.59 2jsdA11 GLN 267 HE21 0.03 0.05 0.03 -0.04 6.97 7.04 2jsdA11 GLN 267 HE22 0.02 -0.05 0.00 -0.04 7.69 7.62 2jsdA11 ALA 268 H 0.08 0.34 -0.52 -0.55 8.40 7.75 2jsdA11 ALA 268 HA 0.03 0.03 0.48 -0.75 4.34 4.13 2jsdA11 ALA 268 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2jsdA11 LEU 269 H 0.09 0.32 -0.50 -0.55 8.37 7.72 2jsdA11 LEU 269 HA -0.06 0.12 0.77 -0.75 4.35 4.43 2jsdA11 LEU 269 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 2jsdA11 LEU 269 HB3 -0.13 0.02 0.06 -0.04 1.64 1.54 2jsdA11 LEU 269 HG 0.08 0.12 0.03 -0.04 1.64 1.83 2jsdA11 LEU 269 HD13 0.08 0.00 -0.23 -0.04 0.93 0.75 2jsdA11 LEU 269 HD23 -0.01 -0.01 -0.20 -0.04 0.89 0.62 2jsdA11 TYR 270 H 0.25 0.45 0.16 -0.55 8.29 8.60 2jsdA11 TYR 270 HA 0.02 0.15 0.51 -0.75 4.56 4.50 2jsdA11 TYR 270 HB2 0.00 -0.03 -0.04 -0.04 3.06 2.96 2jsdA11 TYR 270 HB3 -0.01 0.08 0.02 -0.04 2.98 3.02 2jsdA11 TYR 270 HD2 -0.02 0.06 0.04 -0.04 7.15 7.19 2jsdA11 TYR 270 HE2 -0.04 -0.03 0.01 -0.04 6.85 6.74 2jsdA11 GLY 271 H 0.09 0.19 -0.20 -0.55 8.43 7.97 2jsdA11 GLY 271 HA2 0.05 -0.02 0.49 -0.51 4.01 4.02 2jsdA11 GLY 271 HA3 0.04 0.09 0.29 -0.51 4.01 3.92 2jsdA11 PRO 272 HA 0.00 0.07 0.25 -0.51 4.44 4.24 2jsdA11 PRO 272 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.24 2jsdA11 PRO 272 HB3 -0.00 -0.05 -0.02 -0.04 2.02 1.91 2jsdA11 PRO 272 HG2 -0.03 0.13 -0.02 -0.04 2.03 2.06 2jsdA11 PRO 272 HG3 -0.01 0.06 0.01 -0.04 2.03 2.04 2jsdA11 PRO 272 HD2 0.00 0.09 -0.55 -0.04 3.68 3.18 2jsdA11 PRO 272 HD3 0.01 0.06 -0.05 -0.04 3.65 3.63