============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TRP 2 1.040 18.471 7.256 35.545 -99.200 -91.000 TRP6 2 1.020 18.657 7.189 33.172 -99.200 -91.000 HIS 6 0.900 14.664 18.478 37.359 -99.200 -91.000 TYR 9 0.840 6.912 8.847 31.717 -99.200 -91.000 TYR 14 0.840 0.151 4.207 24.298 -99.200 -91.000 HIS 25 0.900 -4.649 5.773 36.314 -99.200 -91.000 PHE 31 1.000 7.973 6.517 34.491 -99.200 -91.000 TRP 34 1.040 9.854 3.402 41.452 -99.200 -91.000 TRP6 34 1.020 10.748 2.216 43.288 -99.200 -91.000 PHE 42 1.000 10.333 9.620 37.313 -99.200 -91.000 PHE 56 1.000 3.366 -1.981 26.804 -99.200 -91.000 HIS 61 0.900 12.702 -8.131 23.134 -99.200 -91.000 PHE 67 1.000 10.383 -9.945 27.314 -99.200 -91.000 HIS 76 0.900 13.961 -7.335 28.725 -99.200 -91.000 PHE 78 1.000 17.251 -3.091 28.389 -99.200 -91.000 HIS 89 0.900 13.326 -3.175 25.730 -99.200 -91.000 PHE 90 1.000 6.437 -2.955 30.661 -99.200 -91.000 TRP 96 1.040 1.380 -6.946 28.659 -99.200 -91.000 TRP6 96 1.020 2.772 -7.497 30.519 -99.200 -91.000 PHE 100 1.000 -9.982 -10.620 39.343 -99.200 -91.000 TYR 103 0.840 1.465 -12.991 34.102 -99.200 -91.000 HIS 106 0.900 0.493 0.711 39.567 -99.200 -91.000 HIS 111 0.900 10.555 -6.158 40.046 -99.200 -91.000 HIS 115 0.900 14.981 -4.701 37.889 -99.200 -91.000 HIS 121 0.900 15.596 -9.270 40.373 -99.200 -91.000 TYR 130 0.840 10.798 -12.138 46.522 -99.200 -91.000 TYR 133 0.840 1.868 -10.702 38.650 -99.200 -91.000 PHE 135 1.000 -4.055 -7.471 41.985 -99.200 -91.000 TYR 153 0.840 18.404 8.037 41.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 966cA1 ARG 108 HA -0.06 0.03 0.15 -0.75 4.34 3.71 966cA1 ARG 108 HB2 0.03 0.03 -0.01 -0.04 1.90 1.92 966cA1 ARG 108 HB3 -0.15 -0.00 0.05 -0.04 1.80 1.66 966cA1 ARG 108 HG2 -0.10 0.02 -0.03 -0.04 1.67 1.52 966cA1 ARG 108 HG3 -0.07 -0.07 -0.02 -0.04 1.67 1.47 966cA1 ARG 108 HD2 0.01 -0.07 -0.17 -0.04 3.22 2.95 966cA1 ARG 108 HD3 0.02 -0.10 -0.49 -0.04 3.22 2.62 966cA1 TRP 109 H 0.63 0.16 0.05 -0.55 7.97 8.27 966cA1 TRP 109 HE1 0.03 0.32 0.09 -0.04 10.20 10.60 966cA1 TRP 109 HA 0.08 0.09 0.64 -0.75 4.62 4.68 966cA1 TRP 109 HB2 0.01 0.05 -0.02 -0.04 3.23 3.23 966cA1 TRP 109 HB3 0.04 -0.05 -0.04 -0.04 3.23 3.13 966cA1 TRP 109 HD1 0.06 0.03 0.06 -0.04 7.22 7.33 966cA1 TRP 109 HE3 0.05 -0.09 -0.04 -0.04 7.59 7.47 966cA1 TRP 109 HZ2 0.06 0.07 -0.00 -0.04 7.44 7.52 966cA1 TRP 109 HZ3 0.04 -0.05 -0.10 -0.04 7.13 6.98 966cA1 TRP 109 HH2 0.06 0.33 -0.14 -0.04 7.19 7.40 966cA1 GLU 110 H 0.26 0.10 0.14 -0.55 8.60 8.56 966cA1 GLU 110 HA 0.14 0.11 0.38 -0.75 4.29 4.17 966cA1 GLU 110 HB2 0.14 -0.13 0.16 -0.04 2.09 2.21 966cA1 GLU 110 HB3 0.10 -0.01 0.01 -0.04 1.99 2.04 966cA1 GLU 110 HG2 0.08 0.07 0.05 -0.04 2.34 2.50 966cA1 GLU 110 HG3 0.11 0.02 0.11 -0.04 2.34 2.54 966cA1 GLN 111 H 0.18 0.04 -0.00 -0.55 8.47 8.14 966cA1 GLN 111 HE21 0.12 0.01 0.05 -0.04 6.97 7.11 966cA1 GLN 111 HE22 0.08 0.02 0.01 -0.04 7.69 7.76 966cA1 GLN 111 HA 0.09 0.13 0.70 -0.75 4.36 4.53 966cA1 GLN 111 HB2 0.05 0.10 0.05 -0.04 2.15 2.32 966cA1 GLN 111 HB3 0.10 -0.06 0.08 -0.04 2.02 2.10 966cA1 GLN 111 HG2 0.06 0.02 0.04 -0.04 2.40 2.47 966cA1 GLN 111 HG3 0.08 0.01 -0.02 -0.04 2.39 2.42 966cA1 THR 112 H 0.02 0.16 0.15 -0.55 8.28 8.07 966cA1 THR 112 HA -0.19 0.19 0.41 -0.75 4.39 4.04 966cA1 THR 112 HB -0.24 0.04 -0.10 -0.04 4.32 3.99 966cA1 THR 112 HG23 0.01 0.04 0.01 -0.04 1.22 1.23 966cA1 HIS 113 H 0.01 -0.01 -0.46 -0.55 8.41 7.40 966cA1 HIS 113 HA -0.19 0.18 0.79 -0.75 4.63 4.66 966cA1 HIS 113 HB2 -0.07 -0.05 0.13 -0.04 3.26 3.24 966cA1 HIS 113 HB3 -0.09 0.01 -0.02 -0.04 3.20 3.05 966cA1 HIS 113 HD2 -0.04 -0.07 0.00 -0.04 6.97 6.82 966cA1 HIS 113 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 966cA1 LEU 114 H -0.25 0.82 0.29 -0.55 8.37 8.69 966cA1 LEU 114 HA -0.14 0.16 1.17 -0.75 4.35 4.78 966cA1 LEU 114 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.57 966cA1 LEU 114 HB3 -0.38 0.01 0.05 -0.04 1.64 1.28 966cA1 LEU 114 HG -0.89 0.02 -0.09 -0.04 1.64 0.64 966cA1 LEU 114 HD13 -0.41 0.03 -0.28 -0.04 0.93 0.23 966cA1 LEU 114 HD23 -0.37 -0.03 -0.25 -0.04 0.89 0.20 966cA1 THR 115 H -0.09 0.12 0.23 -0.55 8.28 7.99 966cA1 THR 115 HA -0.05 0.36 1.14 -0.75 4.39 5.08 966cA1 THR 115 HB -0.09 0.10 0.13 -0.04 4.32 4.42 966cA1 THR 115 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.11 966cA1 TYR 116 H -0.29 0.68 0.41 -0.55 8.29 8.54 966cA1 TYR 116 HA -0.01 0.26 0.67 -0.75 4.56 4.72 966cA1 TYR 116 HB2 0.07 0.06 0.07 -0.04 3.06 3.22 966cA1 TYR 116 HB3 -0.11 0.04 -0.09 -0.04 2.98 2.77 966cA1 TYR 116 HD2 -0.32 0.02 -0.26 -0.04 7.15 6.54 966cA1 TYR 116 HE2 -0.27 -0.00 -0.20 -0.04 6.85 6.34 966cA1 ARG 117 H 0.15 0.50 0.21 -0.55 8.46 8.77 966cA1 ARG 117 HA -0.09 0.03 0.76 -0.75 4.34 4.28 966cA1 ARG 117 HB2 -0.07 0.13 -0.04 -0.04 1.90 1.89 966cA1 ARG 117 HB3 0.00 -0.08 -0.11 -0.04 1.80 1.58 966cA1 ARG 117 HG2 0.02 -0.13 -0.52 -0.04 1.67 1.00 966cA1 ARG 117 HG3 0.00 0.09 -0.24 -0.04 1.67 1.48 966cA1 ARG 117 HD2 -0.00 -0.13 -0.56 -0.04 3.22 2.49 966cA1 ARG 117 HD3 0.01 0.16 -0.21 -0.04 3.22 3.14 966cA1 ILE 118 H 0.02 0.13 0.07 -0.55 8.25 7.92 966cA1 ILE 118 HA -0.04 0.06 0.57 -0.75 4.18 4.02 966cA1 ILE 118 HB -0.24 -0.00 0.13 -0.04 1.89 1.74 966cA1 ILE 118 HG12 0.01 0.01 -0.02 -0.04 1.49 1.45 966cA1 ILE 118 HG13 0.10 -0.04 0.04 -0.04 1.21 1.27 966cA1 ILE 118 HG23 -0.76 -0.01 -0.11 -0.04 0.93 0.01 966cA1 ILE 118 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 966cA1 GLU 119 H 0.01 0.63 0.51 -0.55 8.60 9.20 966cA1 GLU 119 HA 0.04 0.07 0.60 -0.75 4.29 4.24 966cA1 GLU 119 HB2 0.04 0.15 0.20 -0.04 2.09 2.44 966cA1 GLU 119 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 966cA1 GLU 119 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 966cA1 GLU 119 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 966cA1 ASN 120 H 0.06 0.21 0.17 -0.55 8.53 8.43 966cA1 ASN 120 HD21 0.15 0.46 0.14 -0.04 7.03 7.75 966cA1 ASN 120 HD22 0.12 -0.02 0.04 -0.04 7.74 7.84 966cA1 ASN 120 HA 0.20 0.19 0.63 -0.75 4.76 5.02 966cA1 ASN 120 HB2 0.15 -0.01 0.17 -0.04 2.88 3.15 966cA1 ASN 120 HB3 0.11 0.06 -0.01 -0.04 2.79 2.92 966cA1 TYR 121 H 0.28 0.21 0.13 -0.55 8.29 8.36 966cA1 TYR 121 HA 0.09 0.16 0.97 -0.75 4.56 5.02 966cA1 TYR 121 HB2 -0.00 -0.00 0.01 -0.04 3.06 3.02 966cA1 TYR 121 HB3 -0.07 0.08 -0.13 -0.04 2.98 2.81 966cA1 TYR 121 HD2 0.03 -0.04 -0.13 -0.04 7.15 6.98 966cA1 TYR 121 HE2 0.05 0.08 -0.06 -0.04 6.85 6.88 966cA1 THR 122 H -0.93 0.12 0.08 -0.55 8.28 7.01 966cA1 THR 122 HA -0.17 0.18 0.53 -0.75 4.39 4.18 966cA1 THR 122 HB -0.82 0.04 0.07 -0.04 4.32 3.58 966cA1 THR 122 HG23 -0.78 -0.01 0.04 -0.04 1.22 0.43 966cA1 PRO 123 HA -0.01 0.10 0.39 -0.51 4.44 4.40 966cA1 PRO 123 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 966cA1 PRO 123 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 966cA1 PRO 123 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 966cA1 PRO 123 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 966cA1 PRO 123 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 966cA1 PRO 123 HD3 0.01 0.22 0.30 -0.04 3.65 4.14 966cA1 ASP 124 H -0.00 0.01 -0.44 -0.55 8.40 7.42 966cA1 ASP 124 HA 0.00 0.02 0.29 -0.75 4.63 4.19 966cA1 ASP 124 HB2 0.10 -0.09 0.01 -0.04 2.71 2.69 966cA1 ASP 124 HB3 0.07 0.24 0.09 -0.04 2.70 3.06 966cA1 LEU 125 H -0.02 0.34 -0.61 -0.55 8.37 7.53 966cA1 LEU 125 HA 0.00 0.21 0.95 -0.75 4.35 4.76 966cA1 LEU 125 HB2 -0.00 -0.04 -0.16 -0.04 1.64 1.39 966cA1 LEU 125 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 966cA1 LEU 125 HG 0.05 -0.09 -0.28 -0.04 1.64 1.27 966cA1 LEU 125 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 966cA1 LEU 125 HD23 0.09 -0.06 -0.53 -0.04 0.89 0.35 966cA1 PRO 126 HA -0.02 0.14 0.52 -0.51 4.44 4.57 966cA1 PRO 126 HB2 0.01 -0.20 0.09 -0.04 2.28 2.14 966cA1 PRO 126 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 966cA1 PRO 126 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 966cA1 PRO 126 HG3 -0.01 0.14 0.10 -0.04 2.03 2.22 966cA1 PRO 126 HD2 0.01 -0.04 0.23 -0.04 3.68 3.84 966cA1 PRO 126 HD3 0.00 0.23 0.25 -0.04 3.65 4.10 966cA1 ARG 127 H -0.07 0.25 0.15 -0.55 8.46 8.24 966cA1 ARG 127 HA 0.09 0.11 0.24 -0.75 4.34 4.03 966cA1 ARG 127 HB2 -0.92 0.02 0.06 -0.04 1.90 1.02 966cA1 ARG 127 HB3 -0.42 0.10 0.09 -0.04 1.80 1.53 966cA1 ARG 127 HG2 -0.22 0.02 0.07 -0.04 1.67 1.50 966cA1 ARG 127 HG3 -0.16 -0.04 -0.09 -0.04 1.67 1.34 966cA1 ARG 127 HD2 -0.23 0.02 -0.03 -0.04 3.22 2.93 966cA1 ARG 127 HD3 -0.56 -0.00 -0.06 -0.04 3.22 2.56 966cA1 ALA 128 H -0.00 0.10 -0.41 -0.55 8.40 7.54 966cA1 ALA 128 HA 0.07 0.11 0.39 -0.75 4.34 4.16 966cA1 ALA 128 HB3 0.03 0.03 0.05 -0.04 1.41 1.49 966cA1 ASP 129 H 0.06 0.24 -0.09 -0.55 8.40 8.06 966cA1 ASP 129 HA 0.12 0.05 0.36 -0.75 4.63 4.40 966cA1 ASP 129 HB2 0.04 0.17 0.09 -0.04 2.71 2.97 966cA1 ASP 129 HB3 0.03 -0.02 0.03 -0.04 2.70 2.71 966cA1 VAL 130 H 0.10 0.27 -0.55 -0.55 8.24 7.51 966cA1 VAL 130 HA 0.07 0.00 0.33 -0.75 4.13 3.78 966cA1 VAL 130 HB 0.36 0.21 0.13 -0.04 2.12 2.77 966cA1 VAL 130 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.89 966cA1 VAL 130 HG23 0.04 0.04 -0.16 -0.04 0.95 0.82 966cA1 ASP 131 H 0.21 0.64 -0.03 -0.55 8.40 8.66 966cA1 ASP 131 HA 0.16 0.01 0.37 -0.75 4.63 4.42 966cA1 ASP 131 HB2 0.13 0.13 0.17 -0.04 2.71 3.10 966cA1 ASP 131 HB3 0.11 -0.04 -0.00 -0.04 2.70 2.73 966cA1 HIS 132 H 0.18 0.53 -0.26 -0.55 8.41 8.31 966cA1 HIS 132 HA 0.04 0.02 0.45 -0.75 4.63 4.38 966cA1 HIS 132 HB2 0.03 0.05 0.11 -0.04 3.26 3.42 966cA1 HIS 132 HB3 0.02 0.09 0.16 -0.04 3.20 3.42 966cA1 HIS 132 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 966cA1 HIS 132 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 966cA1 ALA 133 H 0.16 0.77 -0.05 -0.55 8.40 8.72 966cA1 ALA 133 HA 0.08 0.01 0.33 -0.75 4.34 4.00 966cA1 ALA 133 HB3 0.11 -0.00 0.05 -0.04 1.41 1.53 966cA1 ILE 134 H 0.12 0.42 -0.40 -0.55 8.25 7.84 966cA1 ILE 134 HA 0.08 0.08 0.38 -0.75 4.18 3.96 966cA1 ILE 134 HB 0.16 0.03 0.12 -0.04 1.89 2.16 966cA1 ILE 134 HG12 0.08 0.57 0.12 -0.04 1.49 2.22 966cA1 ILE 134 HG13 0.08 -0.06 -0.07 -0.04 1.21 1.12 966cA1 ILE 134 HG23 0.21 -0.01 -0.20 -0.04 0.93 0.89 966cA1 ILE 134 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 966cA1 GLU 135 H 0.13 0.67 0.09 -0.55 8.60 8.95 966cA1 GLU 135 HA 0.12 0.02 0.45 -0.75 4.29 4.13 966cA1 GLU 135 HB2 0.11 -0.03 0.11 -0.04 2.09 2.24 966cA1 GLU 135 HB3 0.07 0.28 0.23 -0.04 1.99 2.52 966cA1 GLU 135 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.24 966cA1 GLU 135 HG3 0.05 -0.04 -0.23 -0.04 2.34 2.07 966cA1 LYS 136 H 0.11 0.59 -0.22 -0.55 8.42 8.35 966cA1 LYS 136 HA 0.07 -0.01 0.32 -0.75 4.32 3.94 966cA1 LYS 136 HB2 0.11 0.07 0.08 -0.04 1.87 2.08 966cA1 LYS 136 HB3 -0.11 0.05 0.01 -0.04 1.79 1.70 966cA1 LYS 136 HG2 -0.47 -0.05 -0.04 -0.04 1.46 0.85 966cA1 LYS 136 HG3 -0.49 0.01 -0.11 -0.04 1.46 0.83 966cA1 LYS 136 HD2 0.02 -0.02 0.09 -0.04 1.69 1.73 966cA1 LYS 136 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 966cA1 LYS 136 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 966cA1 LYS 136 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 966cA1 ALA 137 H 0.19 0.24 -0.56 -0.55 8.40 7.72 966cA1 ALA 137 HA 0.08 0.01 0.52 -0.75 4.34 4.20 966cA1 ALA 137 HB3 -0.03 0.08 0.04 -0.04 1.41 1.46 966cA1 PHE 138 H 0.12 0.61 -0.04 -0.55 8.34 8.48 966cA1 PHE 138 HA -0.18 0.03 0.30 -0.75 4.62 4.02 966cA1 PHE 138 HB2 -0.23 0.08 0.16 -0.04 3.15 3.12 966cA1 PHE 138 HB3 -0.40 -0.04 -0.01 -0.04 3.06 2.57 966cA1 PHE 138 HD2 -1.52 0.12 -0.15 -0.04 7.28 5.69 966cA1 PHE 138 HE2 -0.60 -0.01 -0.14 -0.04 7.38 6.59 966cA1 PHE 138 HZ -0.34 0.01 -0.11 -0.04 7.32 6.83 966cA1 GLN 139 H 0.14 0.51 -0.34 -0.55 8.47 8.24 966cA1 GLN 139 HE21 -0.04 -0.07 -0.12 -0.04 6.97 6.70 966cA1 GLN 139 HE22 -0.00 0.01 -1.16 -0.04 7.69 6.50 966cA1 GLN 139 HA 0.18 -0.01 0.21 -0.75 4.36 3.99 966cA1 GLN 139 HB2 0.06 -0.06 0.01 -0.04 2.15 2.11 966cA1 GLN 139 HB3 0.09 0.01 0.05 -0.04 2.02 2.13 966cA1 GLN 139 HG2 0.05 -0.13 0.07 -0.04 2.40 2.34 966cA1 GLN 139 HG3 0.07 0.63 0.18 -0.04 2.39 3.23 966cA1 LEU 140 H -0.06 0.42 -0.29 -0.55 8.37 7.89 966cA1 LEU 140 HA -0.17 -0.02 0.32 -0.75 4.35 3.73 966cA1 LEU 140 HB2 -0.90 0.07 0.13 -0.04 1.64 0.90 966cA1 LEU 140 HB3 -0.73 -0.12 -0.00 -0.04 1.64 0.75 966cA1 LEU 140 HG -0.37 -0.10 -0.02 -0.04 1.64 1.11 966cA1 LEU 140 HD13 -0.05 -0.02 0.08 -0.04 0.93 0.89 966cA1 LEU 140 HD23 -0.17 0.04 0.18 -0.04 0.89 0.89 966cA1 TRP 141 H -0.25 0.31 -0.19 -0.55 7.97 7.30 966cA1 TRP 141 HE1 -0.13 0.32 0.03 -0.04 10.20 10.38 966cA1 TRP 141 HA 0.08 -0.02 0.29 -0.75 4.62 4.21 966cA1 TRP 141 HB2 0.14 0.13 0.04 -0.04 3.23 3.49 966cA1 TRP 141 HB3 0.14 0.00 -0.01 -0.04 3.23 3.32 966cA1 TRP 141 HD1 -0.22 0.05 -0.10 -0.04 7.22 6.92 966cA1 TRP 141 HE3 0.06 0.02 -0.05 -0.04 7.59 7.58 966cA1 TRP 141 HZ2 -0.07 0.05 -0.10 -0.04 7.44 7.27 966cA1 TRP 141 HZ3 0.02 0.03 -0.12 -0.04 7.13 7.02 966cA1 TRP 141 HH2 -0.02 -0.15 -0.04 -0.04 7.19 6.93 966cA1 SER 142 H 0.35 0.45 -0.16 -0.55 8.46 8.55 966cA1 SER 142 HA 0.16 0.13 0.45 -0.75 4.49 4.47 966cA1 SER 142 HB2 0.09 0.06 0.12 -0.04 3.95 4.18 966cA1 SER 142 HB3 0.41 -0.04 0.01 -0.04 3.93 4.27 966cA1 ASN 143 H 0.08 0.67 -0.20 -0.55 8.53 8.54 966cA1 ASN 143 HD21 0.02 -0.06 0.01 -0.04 7.03 6.96 966cA1 ASN 143 HD22 0.02 0.01 0.07 -0.04 7.74 7.81 966cA1 ASN 143 HA 0.04 -0.06 0.20 -0.75 4.76 4.19 966cA1 ASN 143 HB2 -0.01 0.26 0.18 -0.04 2.88 3.27 966cA1 ASN 143 HB3 -0.00 -0.12 0.07 -0.04 2.79 2.69 966cA1 VAL 144 H 0.10 0.32 -0.61 -0.55 8.24 7.50 966cA1 VAL 144 HA 0.05 0.05 0.96 -0.75 4.13 4.44 966cA1 VAL 144 HB 0.06 -0.10 0.15 -0.04 2.12 2.19 966cA1 VAL 144 HG13 0.01 0.01 -0.22 -0.04 0.97 0.72 966cA1 VAL 144 HG23 0.15 0.02 -0.08 -0.04 0.95 0.99 966cA1 THR 145 H 0.11 0.40 0.16 -0.55 8.28 8.39 966cA1 THR 145 HA 0.10 0.22 0.68 -0.75 4.39 4.64 966cA1 THR 145 HB 0.16 0.07 0.04 -0.04 4.32 4.56 966cA1 THR 145 HG23 0.26 0.01 -0.14 -0.04 1.22 1.31 966cA1 PRO 146 HA -0.04 0.05 0.66 -0.51 4.44 4.60 966cA1 PRO 146 HB2 -0.05 -0.07 0.11 -0.04 2.28 2.23 966cA1 PRO 146 HB3 -0.00 0.02 0.12 -0.04 2.02 2.13 966cA1 PRO 146 HG2 0.02 -0.04 0.01 -0.04 2.03 1.98 966cA1 PRO 146 HG3 0.05 0.12 0.13 -0.04 2.03 2.28 966cA1 PRO 146 HD2 0.13 0.07 -0.13 -0.04 3.68 3.71 966cA1 PRO 146 HD3 0.07 0.15 -0.45 -0.04 3.65 3.37 966cA1 LEU 147 H -0.07 -0.03 -0.50 -0.55 8.37 7.23 966cA1 LEU 147 HA -0.36 0.25 0.54 -0.75 4.35 4.02 966cA1 LEU 147 HB2 -0.13 -0.05 -0.11 -0.04 1.64 1.31 966cA1 LEU 147 HB3 -0.62 0.00 -0.08 -0.04 1.64 0.91 966cA1 LEU 147 HG -0.21 -0.04 0.01 -0.04 1.64 1.35 966cA1 LEU 147 HD13 -0.18 0.00 -0.06 -0.04 0.93 0.65 966cA1 LEU 147 HD23 -0.64 0.01 0.00 -0.04 0.89 0.22 966cA1 THR 148 H -0.61 0.71 0.46 -0.55 8.28 8.29 966cA1 THR 148 HA -0.35 0.10 0.87 -0.75 4.39 4.26 966cA1 THR 148 HB -0.14 -0.05 -0.02 -0.04 4.32 4.07 966cA1 THR 148 HG23 -0.22 0.06 -0.17 -0.04 1.22 0.86 966cA1 PHE 149 H -0.10 0.16 0.15 -0.55 8.34 7.99 966cA1 PHE 149 HA -0.02 0.51 1.19 -0.75 4.62 5.54 966cA1 PHE 149 HB2 0.03 -0.06 0.05 -0.04 3.15 3.13 966cA1 PHE 149 HB3 -0.03 -0.02 -0.10 -0.04 3.06 2.86 966cA1 PHE 149 HD2 0.08 0.03 -0.14 -0.04 7.28 7.21 966cA1 PHE 149 HE2 0.08 0.03 -0.15 -0.04 7.38 7.30 966cA1 PHE 149 HZ 0.06 0.02 -0.16 -0.04 7.32 7.20 966cA1 THR 150 H 0.05 0.72 0.34 -0.55 8.28 8.84 966cA1 THR 150 HA -0.05 0.16 0.99 -0.75 4.39 4.73 966cA1 THR 150 HB -0.08 -0.06 0.07 -0.04 4.32 4.21 966cA1 THR 150 HG23 -0.09 0.05 -0.04 -0.04 1.22 1.09 966cA1 LYS 151 H -0.33 0.12 0.13 -0.55 8.42 7.78 966cA1 LYS 151 HA -1.14 0.44 1.00 -0.75 4.32 3.87 966cA1 LYS 151 HB2 -0.61 0.02 0.08 -0.04 1.87 1.32 966cA1 LYS 151 HB3 -1.69 -0.05 0.04 -0.04 1.79 0.05 966cA1 LYS 151 HG2 -0.21 -0.04 0.11 -0.04 1.46 1.28 966cA1 LYS 151 HG3 -0.17 0.00 -0.13 -0.04 1.46 1.12 966cA1 LYS 151 HD2 0.10 -0.01 -0.00 -0.04 1.69 1.74 966cA1 LYS 151 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 966cA1 LYS 151 HE2 0.09 -0.04 -0.00 -0.04 2.99 3.00 966cA1 LYS 151 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 966cA1 VAL 152 H -0.29 0.62 0.38 -0.55 8.24 8.40 966cA1 VAL 152 HA -0.11 0.09 0.81 -0.75 4.13 4.17 966cA1 VAL 152 HB -0.06 0.00 0.06 -0.04 2.12 2.07 966cA1 VAL 152 HG13 -0.11 0.03 -0.25 -0.04 0.97 0.60 966cA1 VAL 152 HG23 -0.07 0.03 -0.22 -0.04 0.95 0.65 966cA1 SER 153 H -0.05 0.15 0.12 -0.55 8.46 8.14 966cA1 SER 153 HA -0.01 0.24 0.87 -0.75 4.49 4.83 966cA1 SER 153 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 966cA1 SER 153 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 966cA1 GLU 154 H -0.02 0.12 -0.19 -0.55 8.60 7.96 966cA1 GLU 154 HA 0.01 0.13 0.59 -0.75 4.29 4.26 966cA1 GLU 154 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.00 966cA1 GLU 154 HB3 0.01 0.19 -0.13 -0.04 1.99 2.01 966cA1 GLU 154 HG2 -0.01 -0.10 -0.21 -0.04 2.34 1.98 966cA1 GLU 154 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 966cA1 GLY 155 H 0.01 0.12 0.08 -0.55 8.43 8.10 966cA1 GLY 155 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 966cA1 GLY 155 HA3 0.00 0.20 0.81 -0.51 4.01 4.51 966cA1 GLN 156 H 0.01 0.06 0.12 -0.55 8.47 8.11 966cA1 GLN 156 HE21 0.04 0.01 -0.02 -0.04 6.97 6.95 966cA1 GLN 156 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 966cA1 GLN 156 HA 0.03 0.09 0.54 -0.75 4.36 4.27 966cA1 GLN 156 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 966cA1 GLN 156 HB3 0.04 0.14 0.07 -0.04 2.02 2.22 966cA1 GLN 156 HG2 0.02 -0.09 0.05 -0.04 2.40 2.34 966cA1 GLN 156 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 966cA1 ALA 157 H 0.04 0.21 0.06 -0.55 8.40 8.16 966cA1 ALA 157 HA -0.00 0.12 0.54 -0.75 4.34 4.25 966cA1 ALA 157 HB3 -0.00 0.00 -0.37 -0.04 1.41 1.00 966cA1 ASP 158 H -0.02 0.12 0.05 -0.55 8.40 8.00 966cA1 ASP 158 HA 0.11 0.06 0.42 -0.75 4.63 4.46 966cA1 ASP 158 HB2 -0.35 0.10 0.20 -0.04 2.71 2.62 966cA1 ASP 158 HB3 -0.36 0.05 0.08 -0.04 2.70 2.42 966cA1 ILE 159 H 0.04 0.48 0.18 -0.55 8.25 8.40 966cA1 ILE 159 HA 0.22 0.34 0.56 -0.75 4.18 4.55 966cA1 ILE 159 HB 0.28 -0.17 0.19 -0.04 1.89 2.14 966cA1 ILE 159 HG12 0.20 0.22 -0.01 -0.04 1.49 1.86 966cA1 ILE 159 HG13 -0.07 -0.07 -0.08 -0.04 1.21 0.94 966cA1 ILE 159 HG23 0.20 0.06 -0.12 -0.04 0.93 1.03 966cA1 ILE 159 HD13 0.16 -0.02 -0.12 -0.04 0.88 0.86 966cA1 MET 160 H 0.18 0.37 0.04 -0.55 8.47 8.51 966cA1 MET 160 HA 0.12 0.08 0.89 -0.75 4.52 4.85 966cA1 MET 160 HB2 0.15 0.08 0.14 -0.04 2.15 2.48 966cA1 MET 160 HB3 0.12 -0.04 0.00 -0.04 2.03 2.08 966cA1 MET 160 HG2 0.10 0.24 -0.21 -0.04 2.63 2.72 966cA1 MET 160 HG3 0.08 -0.02 -0.01 -0.04 2.56 2.57 966cA1 MET 160 HE3 0.05 -0.00 -0.03 -0.04 2.10 2.07 966cA1 ILE 161 H 0.10 0.44 0.26 -0.55 8.25 8.50 966cA1 ILE 161 HA 0.11 0.40 1.11 -0.75 4.18 5.04 966cA1 ILE 161 HB 0.07 -0.07 0.01 -0.04 1.89 1.86 966cA1 ILE 161 HG12 0.14 0.07 -0.14 -0.04 1.49 1.52 966cA1 ILE 161 HG13 0.19 -0.02 -0.50 -0.04 1.21 0.84 966cA1 ILE 161 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 966cA1 ILE 161 HD13 0.27 -0.02 -0.15 -0.04 0.88 0.94 966cA1 SER 162 H 0.03 0.68 0.40 -0.55 8.46 9.03 966cA1 SER 162 HA -0.10 0.04 0.66 -0.75 4.49 4.34 966cA1 SER 162 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 966cA1 SER 162 HB3 -0.01 0.04 -0.23 -0.04 3.93 3.69 966cA1 PHE 163 H 0.17 0.19 0.13 -0.55 8.34 8.28 966cA1 PHE 163 HA 0.09 0.17 0.85 -0.75 4.62 4.98 966cA1 PHE 163 HB2 0.02 -0.00 -0.00 -0.04 3.15 3.13 966cA1 PHE 163 HB3 0.05 0.04 -0.04 -0.04 3.06 3.07 966cA1 PHE 163 HD2 -0.34 0.08 -0.16 -0.04 7.28 6.82 966cA1 PHE 163 HE2 -0.83 0.06 -0.02 -0.04 7.38 6.56 966cA1 PHE 163 HZ -0.52 0.01 -0.06 -0.04 7.32 6.71 966cA1 VAL 164 H 0.18 0.80 0.40 -0.55 8.24 9.08 966cA1 VAL 164 HA 0.12 0.18 0.79 -0.75 4.13 4.47 966cA1 VAL 164 HB 0.03 -0.08 0.17 -0.04 2.12 2.20 966cA1 VAL 164 HG13 -0.11 -0.00 -0.28 -0.04 0.97 0.54 966cA1 VAL 164 HG23 -0.48 0.02 -0.16 -0.04 0.95 0.30 966cA1 ARG 165 H 0.23 0.39 0.13 -0.55 8.46 8.66 966cA1 ARG 165 HA 0.34 -0.02 0.51 -0.75 4.34 4.41 966cA1 ARG 165 HB2 0.15 0.02 -0.11 -0.04 1.90 1.92 966cA1 ARG 165 HB3 0.16 0.03 -0.06 -0.04 1.80 1.88 966cA1 ARG 165 HG2 0.13 -0.11 0.09 -0.04 1.67 1.74 966cA1 ARG 165 HG3 0.15 0.13 -0.09 -0.04 1.67 1.82 966cA1 ARG 165 HD2 0.10 0.01 -0.10 -0.04 3.22 3.19 966cA1 ARG 165 HD3 0.08 0.01 -0.06 -0.04 3.22 3.21 966cA1 GLY 166 H 0.30 0.02 0.08 -0.55 8.43 8.29 966cA1 GLY 166 HA2 0.16 0.46 0.40 -0.51 4.01 4.52 966cA1 GLY 166 HA3 0.12 0.02 0.38 -0.51 4.01 4.02 966cA1 ASP 167 H 0.04 0.08 0.19 -0.55 8.40 8.16 966cA1 ASP 167 HA -0.16 0.05 0.43 -0.75 4.63 4.20 966cA1 ASP 167 HB2 -0.03 0.02 0.13 -0.04 2.71 2.79 966cA1 ASP 167 HB3 0.01 -0.01 0.18 -0.04 2.70 2.84 966cA1 HIS 168 H -0.39 0.23 -0.10 -0.55 8.41 7.61 966cA1 HIS 168 HA 0.03 0.12 0.69 -0.75 4.63 4.72 966cA1 HIS 168 HB2 0.02 -0.06 0.14 -0.04 3.26 3.33 966cA1 HIS 168 HB3 0.08 0.13 -0.08 -0.04 3.20 3.29 966cA1 HIS 168 HD2 0.10 -0.09 -0.02 -0.04 6.97 6.92 966cA1 HIS 168 HE1 -0.81 -0.05 -0.14 -0.04 7.75 6.71 966cA1 ARG 169 H -0.01 0.15 -0.12 -0.55 8.46 7.92 966cA1 ARG 169 HA -0.00 0.02 0.32 -0.75 4.34 3.92 966cA1 ARG 169 HB2 0.07 0.31 0.32 -0.04 1.90 2.56 966cA1 ARG 169 HB3 0.01 -0.01 0.08 -0.04 1.80 1.84 966cA1 ARG 169 HG2 0.05 -0.08 -0.35 -0.04 1.67 1.25 966cA1 ARG 169 HG3 0.03 0.04 -0.12 -0.04 1.67 1.58 966cA1 ARG 169 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 966cA1 ARG 169 HD3 0.02 0.00 -0.05 -0.04 3.22 3.15 966cA1 ASP 170 H 0.07 0.29 0.16 -0.55 8.40 8.37 966cA1 ASP 170 HA -0.05 0.02 0.25 -0.75 4.63 4.10 966cA1 ASP 170 HB2 -0.03 -0.00 0.01 -0.04 2.71 2.65 966cA1 ASP 170 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 966cA1 ASN 171 H -0.06 0.12 0.08 -0.55 8.53 8.12 966cA1 ASN 171 HD21 -0.05 0.02 0.01 -0.04 7.03 6.97 966cA1 ASN 171 HD22 -0.05 0.00 0.04 -0.04 7.74 7.70 966cA1 ASN 171 HA -0.08 0.11 0.46 -0.75 4.76 4.50 966cA1 ASN 171 HB2 -0.05 0.02 0.22 -0.04 2.88 3.02 966cA1 ASN 171 HB3 -0.05 0.01 0.12 -0.04 2.79 2.83 966cA1 SER 172 H -0.16 0.43 -0.92 -0.55 8.46 7.26 966cA1 SER 172 HA -0.11 0.15 0.59 -0.75 4.49 4.37 966cA1 SER 172 HB2 -0.36 0.01 -0.00 -0.04 3.95 3.55 966cA1 SER 172 HB3 -0.17 0.07 -0.09 -0.04 3.93 3.70 966cA1 PRO 173 HA -0.42 0.24 0.30 -0.51 4.44 4.05 966cA1 PRO 173 HB2 -0.03 0.02 -0.27 -0.04 2.28 1.96 966cA1 PRO 173 HB3 -0.13 -0.06 -0.11 -0.04 2.02 1.68 966cA1 PRO 173 HG2 -0.03 0.04 -0.08 -0.04 2.03 1.92 966cA1 PRO 173 HG3 -0.05 0.02 -0.06 -0.04 2.03 1.90 966cA1 PRO 173 HD2 -0.08 0.17 -0.07 -0.04 3.68 3.66 966cA1 PRO 173 HD3 -0.12 0.09 -0.13 -0.04 3.65 3.45 966cA1 PHE 174 H 0.19 0.39 0.04 -0.55 8.34 8.41 966cA1 PHE 174 HA 0.13 0.21 0.62 -0.75 4.62 4.83 966cA1 PHE 174 HB2 0.21 -0.16 0.06 -0.04 3.15 3.22 966cA1 PHE 174 HB3 0.11 0.01 0.08 -0.04 3.06 3.22 966cA1 PHE 174 HD2 0.06 -0.06 -0.21 -0.04 7.28 7.03 966cA1 PHE 174 HE2 -0.19 -0.03 -0.51 -0.04 7.38 6.61 966cA1 PHE 174 HZ -0.75 0.02 -0.25 -0.04 7.32 6.30 966cA1 ASP 175 H 0.32 0.23 0.11 -0.55 8.40 8.51 966cA1 ASP 175 HA 0.11 0.13 0.72 -0.75 4.63 4.83 966cA1 ASP 175 HB2 0.07 0.00 0.16 -0.04 2.71 2.90 966cA1 ASP 175 HB3 0.11 -0.01 0.05 -0.04 2.70 2.81 966cA1 GLY 176 H 0.15 -0.11 -0.26 -0.55 8.43 7.65 966cA1 GLY 176 HA2 0.05 -0.10 0.31 -0.51 4.01 3.76 966cA1 GLY 176 HA3 0.04 0.15 0.48 -0.51 4.01 4.17 966cA1 PRO 177 HA -0.09 0.03 0.21 -0.51 4.44 4.08 966cA1 PRO 177 HB2 -0.03 -0.04 0.01 -0.04 2.28 2.19 966cA1 PRO 177 HB3 -0.05 0.02 0.13 -0.04 2.02 2.07 966cA1 PRO 177 HG2 -0.02 -0.02 0.11 -0.04 2.03 2.05 966cA1 PRO 177 HG3 -0.03 0.21 0.19 -0.04 2.03 2.36 966cA1 PRO 177 HD2 0.00 0.11 0.20 -0.04 3.68 3.94 966cA1 PRO 177 HD3 0.01 -0.00 0.24 -0.04 3.65 3.85 966cA1 GLY 178 H -0.07 0.01 0.06 -0.55 8.43 7.88 966cA1 GLY 178 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.73 966cA1 GLY 178 HA3 -0.01 0.03 0.39 -0.51 4.01 3.92 966cA1 GLY 179 H -0.01 0.02 0.10 -0.55 8.43 7.99 966cA1 GLY 179 HA2 0.00 -0.01 0.33 -0.51 4.01 3.81 966cA1 GLY 179 HA3 0.01 0.10 0.40 -0.51 4.01 4.01 966cA1 ASN 180 H 0.05 0.10 0.16 -0.55 8.53 8.29 966cA1 ASN 180 HD21 0.14 0.03 -0.01 -0.04 7.03 7.15 966cA1 ASN 180 HD22 0.23 -0.02 -0.03 -0.04 7.74 7.88 966cA1 ASN 180 HA 0.03 -0.04 0.34 -0.75 4.76 4.34 966cA1 ASN 180 HB2 0.21 -0.03 0.16 -0.04 2.88 3.18 966cA1 ASN 180 HB3 0.40 0.01 -0.09 -0.04 2.79 3.06 966cA1 LEU 181 H -0.03 0.08 0.20 -0.55 8.37 8.07 966cA1 LEU 181 HA -0.23 0.19 0.77 -0.75 4.35 4.33 966cA1 LEU 181 HB2 0.03 -0.02 0.02 -0.04 1.64 1.63 966cA1 LEU 181 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.55 966cA1 LEU 181 HG -0.24 0.13 0.05 -0.04 1.64 1.54 966cA1 LEU 181 HD13 -0.20 -0.02 -0.01 -0.04 0.93 0.66 966cA1 LEU 181 HD23 -1.15 0.00 -0.13 -0.04 0.89 -0.43 966cA1 ALA 182 H 0.05 0.17 0.17 -0.55 8.40 8.24 966cA1 ALA 182 HA -0.10 0.18 0.33 -0.75 4.34 4.00 966cA1 ALA 182 HB3 -0.25 0.01 0.01 -0.04 1.41 1.14 966cA1 HIS 183 H -0.30 0.61 0.25 -0.55 8.41 8.42 966cA1 HIS 183 HA -0.17 0.06 0.53 -0.75 4.63 4.28 966cA1 HIS 183 HB2 -0.32 0.10 0.04 -0.04 3.26 3.04 966cA1 HIS 183 HB3 -0.06 0.02 -0.05 -0.04 3.20 3.06 966cA1 HIS 183 HD2 -0.23 -0.02 -0.20 -0.04 6.97 6.47 966cA1 HIS 183 HE1 0.49 -0.05 -0.10 -0.04 7.75 8.05 966cA1 ALA 184 H -0.32 0.15 0.13 -0.55 8.40 7.81 966cA1 ALA 184 HA -0.49 0.22 1.13 -0.75 4.34 4.45 966cA1 ALA 184 HB3 -0.14 -0.02 -0.06 -0.04 1.41 1.15 966cA1 PHE 185 H -0.17 0.51 0.10 -0.55 8.34 8.23 966cA1 PHE 185 HA -0.15 0.08 0.82 -0.75 4.62 4.61 966cA1 PHE 185 HB2 -0.08 -0.02 0.20 -0.04 3.15 3.21 966cA1 PHE 185 HB3 -0.12 -0.06 0.01 -0.04 3.06 2.85 966cA1 PHE 185 HD2 -0.19 0.01 0.01 -0.04 7.28 7.07 966cA1 PHE 185 HE2 -0.90 -0.07 -0.18 -0.04 7.38 6.19 966cA1 PHE 185 HZ -0.25 -0.05 -0.13 -0.04 7.32 6.85 966cA1 GLN 186 H -0.02 0.03 0.12 -0.55 8.47 8.05 966cA1 GLN 186 HE21 -0.06 0.28 -0.36 -0.04 6.97 6.79 966cA1 GLN 186 HE22 -0.07 -0.20 -0.06 -0.04 7.69 7.33 966cA1 GLN 186 HA -0.07 0.33 0.50 -0.75 4.36 4.37 966cA1 GLN 186 HB2 -0.09 -0.12 0.10 -0.04 2.15 2.00 966cA1 GLN 186 HB3 -0.13 0.15 0.10 -0.04 2.02 2.09 966cA1 GLN 186 HG2 -0.09 -0.11 0.03 -0.04 2.40 2.18 966cA1 GLN 186 HG3 -0.09 -0.06 0.04 -0.04 2.39 2.24 966cA1 PRO 187 HA -1.10 -0.01 0.43 -0.51 4.44 3.26 966cA1 PRO 187 HB2 -0.60 0.16 0.01 -0.04 2.28 1.81 966cA1 PRO 187 HB3 -1.92 -0.08 -0.17 -0.04 2.02 -0.19 966cA1 PRO 187 HG2 -0.23 0.06 -0.28 -0.04 2.03 1.54 966cA1 PRO 187 HG3 -0.29 0.32 0.06 -0.04 2.03 2.09 966cA1 PRO 187 HD2 -0.20 0.08 0.18 -0.04 3.68 3.69 966cA1 PRO 187 HD3 -0.11 0.23 0.15 -0.04 3.65 3.88 966cA1 GLY 188 H -0.92 0.31 0.11 -0.55 8.43 7.39 966cA1 GLY 188 HA2 -0.28 0.03 0.31 -0.51 4.01 3.56 966cA1 GLY 188 HA3 -0.20 0.05 0.47 -0.51 4.01 3.82 966cA1 PRO 189 HA 0.15 0.16 0.55 -0.51 4.44 4.79 966cA1 PRO 189 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 966cA1 PRO 189 HB3 0.06 -0.00 0.16 -0.04 2.02 2.19 966cA1 PRO 189 HG2 0.01 0.02 0.07 -0.04 2.03 2.10 966cA1 PRO 189 HG3 0.05 0.05 0.04 -0.04 2.03 2.13 966cA1 PRO 189 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 966cA1 PRO 189 HD3 -0.07 0.17 0.19 -0.04 3.65 3.90 966cA1 GLY 190 H 0.06 0.08 0.13 -0.55 8.43 8.16 966cA1 GLY 190 HA2 0.03 0.01 0.38 -0.51 4.01 3.92 966cA1 GLY 190 HA3 -0.01 -0.09 0.35 -0.51 4.01 3.75 966cA1 ILE 191 H -0.07 0.03 0.22 -0.55 8.25 7.88 966cA1 ILE 191 HA -0.14 0.04 0.41 -0.75 4.18 3.74 966cA1 ILE 191 HB -0.23 -0.08 0.12 -0.04 1.89 1.67 966cA1 ILE 191 HG12 -0.72 -0.08 0.01 -0.04 1.49 0.65 966cA1 ILE 191 HG13 -1.63 0.03 -0.05 -0.04 1.21 -0.49 966cA1 ILE 191 HG23 -0.22 0.01 -0.07 -0.04 0.93 0.60 966cA1 ILE 191 HD13 -0.44 0.01 0.07 -0.04 0.88 0.47 966cA1 GLY 192 H -0.05 0.30 -0.14 -0.55 8.43 7.99 966cA1 GLY 192 HA2 0.03 -0.00 0.34 -0.51 4.01 3.87 966cA1 GLY 192 HA3 -0.07 -0.03 0.16 -0.51 4.01 3.56 966cA1 GLY 193 H 0.07 0.50 -0.28 -0.55 8.43 8.17 966cA1 GLY 193 HA2 0.32 0.18 0.39 -0.51 4.01 4.38 966cA1 GLY 193 HA3 0.73 0.01 0.39 -0.51 4.01 4.63 966cA1 ASP 194 H 0.28 0.38 -0.64 -0.55 8.40 7.88 966cA1 ASP 194 HA 0.21 -0.11 0.67 -0.75 4.63 4.65 966cA1 ASP 194 HB2 0.21 0.14 0.19 -0.04 2.71 3.21 966cA1 ASP 194 HB3 0.29 -0.05 0.11 -0.04 2.70 3.00 966cA1 ALA 195 H 0.15 0.65 0.34 -0.55 8.40 8.99 966cA1 ALA 195 HA -0.24 0.17 1.12 -0.75 4.34 4.64 966cA1 ALA 195 HB3 -0.12 -0.02 -0.08 -0.04 1.41 1.16 966cA1 HIS 196 H -0.28 0.71 0.32 -0.55 8.41 8.62 966cA1 HIS 196 HA -0.19 0.31 1.26 -0.75 4.63 5.26 966cA1 HIS 196 HB2 -0.14 0.04 0.08 -0.04 3.26 3.20 966cA1 HIS 196 HB3 -0.11 -0.03 -0.07 -0.04 3.20 2.94 966cA1 HIS 196 HD2 0.09 0.27 -0.63 -0.04 6.97 6.65 966cA1 HIS 196 HE1 0.17 -0.06 -0.05 -0.04 7.75 7.76 966cA1 PHE 197 H -0.07 0.90 0.52 -0.55 8.34 9.14 966cA1 PHE 197 HA -0.19 0.18 0.92 -0.75 4.62 4.78 966cA1 PHE 197 HB2 -0.64 -0.04 0.07 -0.04 3.15 2.49 966cA1 PHE 197 HB3 -0.56 0.01 -0.02 -0.04 3.06 2.45 966cA1 PHE 197 HD2 -0.89 0.06 -0.11 -0.04 7.28 6.30 966cA1 PHE 197 HE2 -0.26 -0.01 -0.21 -0.04 7.38 6.86 966cA1 PHE 197 HZ -0.17 0.00 -0.14 -0.04 7.32 6.97 966cA1 ASP 198 H 0.10 0.57 0.24 -0.55 8.40 8.76 966cA1 ASP 198 HA -0.18 0.08 0.65 -0.75 4.63 4.42 966cA1 ASP 198 HB2 -1.61 0.05 -0.04 -0.04 2.71 1.06 966cA1 ASP 198 HB3 -0.22 0.01 0.26 -0.04 2.70 2.71 966cA1 GLU 199 H 0.24 0.67 0.39 -0.55 8.60 9.36 966cA1 GLU 199 HA 0.58 0.03 0.40 -0.75 4.29 4.54 966cA1 GLU 199 HB2 0.25 -0.03 -0.02 -0.04 2.09 2.24 966cA1 GLU 199 HB3 0.17 0.00 -0.02 -0.04 1.99 2.10 966cA1 GLU 199 HG2 0.13 0.00 -0.03 -0.04 2.34 2.41 966cA1 GLU 199 HG3 0.13 0.03 0.03 -0.04 2.34 2.49 966cA1 ASP 200 H 0.08 0.05 -0.38 -0.55 8.40 7.60 966cA1 ASP 200 HA 0.01 0.09 0.38 -0.75 4.63 4.35 966cA1 ASP 200 HB2 0.01 -0.00 -0.13 -0.04 2.71 2.55 966cA1 ASP 200 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.61 966cA1 GLU 201 H -0.10 0.39 -0.54 -0.55 8.60 7.81 966cA1 GLU 201 HA -0.33 0.00 0.59 -0.75 4.29 3.80 966cA1 GLU 201 HB2 -0.84 0.34 0.12 -0.04 2.09 1.68 966cA1 GLU 201 HB3 -1.58 -0.04 -0.08 -0.04 1.99 0.25 966cA1 GLU 201 HG2 -0.60 -0.02 0.03 -0.04 2.34 1.71 966cA1 GLU 201 HG3 -0.60 -0.10 -0.02 -0.04 2.34 1.57 966cA1 ARG 202 H -0.40 0.17 0.05 -0.55 8.46 7.73 966cA1 ARG 202 HA -0.22 0.11 0.71 -0.75 4.34 4.19 966cA1 ARG 202 HB2 -0.18 -0.01 0.09 -0.04 1.90 1.76 966cA1 ARG 202 HB3 -0.22 0.05 0.23 -0.04 1.80 1.80 966cA1 ARG 202 HG2 -0.11 0.03 0.06 -0.04 1.67 1.60 966cA1 ARG 202 HG3 -0.12 -0.04 0.02 -0.04 1.67 1.48 966cA1 ARG 202 HD2 -0.12 0.11 -0.26 -0.04 3.22 2.91 966cA1 ARG 202 HD3 -0.11 -0.04 -0.06 -0.04 3.22 2.97 966cA1 TRP 203 H -0.29 0.21 -0.04 -0.55 7.97 7.31 966cA1 TRP 203 HE1 0.10 0.04 -0.36 -0.04 10.20 9.94 966cA1 TRP 203 HA 0.05 0.21 0.69 -0.75 4.62 4.81 966cA1 TRP 203 HB2 -0.10 -0.07 0.03 -0.04 3.23 3.06 966cA1 TRP 203 HB3 -0.03 -0.07 -0.06 -0.04 3.23 3.03 966cA1 TRP 203 HD1 -0.09 -0.04 -0.00 -0.04 7.22 7.05 966cA1 TRP 203 HE3 0.12 -0.02 -0.14 -0.04 7.59 7.52 966cA1 TRP 203 HZ2 -0.03 -0.02 0.13 -0.04 7.44 7.48 966cA1 TRP 203 HZ3 0.15 -0.07 -0.15 -0.04 7.13 7.02 966cA1 TRP 203 HH2 -0.02 0.08 -0.04 -0.04 7.19 7.17 966cA1 THR 204 H 0.28 0.41 0.40 -0.55 8.28 8.82 966cA1 THR 204 HA 0.04 0.27 1.01 -0.75 4.39 4.96 966cA1 THR 204 HB -0.09 -0.20 0.02 -0.04 4.32 4.01 966cA1 THR 204 HG23 -0.12 0.10 -0.38 -0.04 1.22 0.79 966cA1 ASN 205 H -0.00 0.23 0.12 -0.55 8.53 8.33 966cA1 ASN 205 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 966cA1 ASN 205 HD22 -0.00 -0.04 0.06 -0.04 7.74 7.72 966cA1 ASN 205 HA 0.07 0.10 0.81 -0.75 4.76 4.99 966cA1 ASN 205 HB2 0.00 0.01 0.19 -0.04 2.88 3.04 966cA1 ASN 205 HB3 0.03 0.00 0.00 -0.04 2.79 2.78 966cA1 ASN 206 H -0.01 0.19 -0.20 -0.55 8.53 7.96 966cA1 ASN 206 HD21 -0.15 0.13 -0.04 -0.04 7.03 6.93 966cA1 ASN 206 HD22 -0.08 -0.07 -0.17 -0.04 7.74 7.38 966cA1 ASN 206 HA 0.07 0.22 0.64 -0.75 4.76 4.93 966cA1 ASN 206 HB2 -0.04 -0.13 0.18 -0.04 2.88 2.85 966cA1 ASN 206 HB3 -0.03 0.14 -0.15 -0.04 2.79 2.71 966cA1 PHE 207 H 0.01 0.17 0.10 -0.55 8.34 8.06 966cA1 PHE 207 HA -1.79 0.08 0.33 -0.75 4.62 2.48 966cA1 PHE 207 HB2 -0.40 0.03 0.04 -0.04 3.15 2.78 966cA1 PHE 207 HB3 -0.20 0.01 0.08 -0.04 3.06 2.91 966cA1 PHE 207 HD2 -0.12 -0.01 -0.12 -0.04 7.28 6.99 966cA1 PHE 207 HE2 -0.06 0.02 -0.04 -0.04 7.38 7.25 966cA1 PHE 207 HZ -0.05 0.03 -0.03 -0.04 7.32 7.22 966cA1 ARG 208 H -0.85 -0.03 -0.40 -0.55 8.46 6.62 966cA1 ARG 208 HA -0.42 0.09 0.72 -0.75 4.34 3.97 966cA1 ARG 208 HB2 -0.46 0.01 -0.05 -0.04 1.90 1.37 966cA1 ARG 208 HB3 -0.38 0.05 0.01 -0.04 1.80 1.43 966cA1 ARG 208 HG2 -1.14 0.03 -0.06 -0.04 1.67 0.46 966cA1 ARG 208 HG3 -1.65 -0.10 -0.03 -0.04 1.67 -0.15 966cA1 ARG 208 HD2 -0.33 0.03 -0.03 -0.04 3.22 2.85 966cA1 ARG 208 HD3 -0.25 0.03 -0.02 -0.04 3.22 2.94 966cA1 GLU 209 H -0.28 0.09 0.11 -0.55 8.60 7.97 966cA1 GLU 209 HA -0.31 -0.18 0.21 -0.75 4.29 3.26 966cA1 GLU 209 HB2 -0.45 -0.01 0.13 -0.04 2.09 1.72 966cA1 GLU 209 HB3 -1.21 0.05 -0.04 -0.04 1.99 0.74 966cA1 GLU 209 HG2 -0.63 -0.04 0.03 -0.04 2.34 1.66 966cA1 GLU 209 HG3 -0.22 0.01 0.08 -0.04 2.34 2.17 966cA1 TYR 210 H -0.29 0.04 -0.00 -0.55 8.29 7.48 966cA1 TYR 210 HA -0.13 -0.05 0.35 -0.75 4.56 3.98 966cA1 TYR 210 HB2 -0.50 0.31 0.30 -0.04 3.06 3.12 966cA1 TYR 210 HB3 -0.30 -0.03 0.04 -0.04 2.98 2.65 966cA1 TYR 210 HD2 -1.01 -0.02 -0.02 -0.04 7.15 6.06 966cA1 TYR 210 HE2 -0.42 -0.01 -0.02 -0.04 6.85 6.36 966cA1 ASN 211 H 0.59 0.07 0.06 -0.55 8.53 8.71 966cA1 ASN 211 HD21 0.24 -0.01 -0.24 -0.04 7.03 6.97 966cA1 ASN 211 HD22 0.16 0.31 -0.09 -0.04 7.74 8.08 966cA1 ASN 211 HA 0.24 0.17 0.67 -0.75 4.76 5.08 966cA1 ASN 211 HB2 0.30 0.24 0.02 -0.04 2.88 3.40 966cA1 ASN 211 HB3 0.48 -0.08 0.13 -0.04 2.79 3.27 966cA1 LEU 212 H 0.30 0.59 0.26 -0.55 8.37 8.98 966cA1 LEU 212 HA 0.30 0.06 0.25 -0.75 4.35 4.21 966cA1 LEU 212 HB2 0.20 0.05 0.08 -0.04 1.64 1.93 966cA1 LEU 212 HB3 0.12 -0.02 0.11 -0.04 1.64 1.82 966cA1 LEU 212 HG -0.14 -0.00 -0.23 -0.04 1.64 1.23 966cA1 LEU 212 HD13 -0.66 -0.00 -0.05 -0.04 0.93 0.17 966cA1 LEU 212 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.75 966cA1 HIS 213 H 0.25 0.16 -0.07 -0.55 8.41 8.20 966cA1 HIS 213 HA 0.06 0.17 0.26 -0.75 4.63 4.36 966cA1 HIS 213 HB2 0.07 -0.01 0.10 -0.04 3.26 3.38 966cA1 HIS 213 HB3 0.11 -0.06 0.02 -0.04 3.20 3.22 966cA1 HIS 213 HD2 0.04 0.40 0.09 -0.04 6.97 7.45 966cA1 HIS 213 HE1 -0.03 0.08 -0.05 -0.04 7.75 7.70 966cA1 ARG 214 H 0.19 0.07 -0.29 -0.55 8.46 7.87 966cA1 ARG 214 HA -0.16 0.08 0.49 -0.75 4.34 3.99 966cA1 ARG 214 HB2 0.20 0.02 0.13 -0.04 1.90 2.21 966cA1 ARG 214 HB3 -0.01 0.08 0.08 -0.04 1.80 1.91 966cA1 ARG 214 HG2 -0.11 0.06 0.09 -0.04 1.67 1.67 966cA1 ARG 214 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.59 966cA1 ARG 214 HD2 0.32 -0.06 -0.01 -0.04 3.22 3.43 966cA1 ARG 214 HD3 0.09 -0.05 0.10 -0.04 3.22 3.31 966cA1 VAL 215 H 0.28 0.41 -0.10 -0.55 8.24 8.27 966cA1 VAL 215 HA 0.24 0.05 0.29 -0.75 4.13 3.96 966cA1 VAL 215 HB 0.40 0.08 0.06 -0.04 2.12 2.62 966cA1 VAL 215 HG13 0.37 0.00 -0.20 -0.04 0.97 1.10 966cA1 VAL 215 HG23 0.56 0.01 -0.02 -0.04 0.95 1.46 966cA1 ALA 216 H 0.16 0.64 -0.21 -0.55 8.40 8.45 966cA1 ALA 216 HA 0.35 -0.03 0.22 -0.75 4.34 4.12 966cA1 ALA 216 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 966cA1 ALA 217 H -0.02 0.67 -0.16 -0.55 8.40 8.33 966cA1 ALA 217 HA 0.07 0.00 0.29 -0.75 4.34 3.94 966cA1 ALA 217 HB3 -0.18 0.04 0.11 -0.04 1.41 1.35 966cA1 HIS 218 H 0.20 0.44 -0.24 -0.55 8.41 8.26 966cA1 HIS 218 HA 0.16 -0.04 0.23 -0.75 4.63 4.23 966cA1 HIS 218 HB2 0.09 0.06 0.10 -0.04 3.26 3.47 966cA1 HIS 218 HB3 0.12 0.12 0.16 -0.04 3.20 3.55 966cA1 HIS 218 HD2 0.20 -0.04 -0.19 -0.04 6.97 6.90 966cA1 HIS 218 HE1 0.07 0.09 -0.52 -0.04 7.75 7.35 966cA1 GLU 219 H 0.20 0.68 -0.06 -0.55 8.60 8.88 966cA1 GLU 219 HA 0.11 -0.03 0.22 -0.75 4.29 3.84 966cA1 GLU 219 HB2 0.04 0.10 0.04 -0.04 2.09 2.23 966cA1 GLU 219 HB3 -0.13 -0.05 -0.18 -0.04 1.99 1.59 966cA1 GLU 219 HG2 0.07 0.16 -0.14 -0.04 2.34 2.39 966cA1 GLU 219 HG3 -0.45 -0.05 -0.22 -0.04 2.34 1.58 966cA1 LEU 220 H -0.00 0.85 -0.20 -0.55 8.37 8.47 966cA1 LEU 220 HA -0.20 0.02 0.38 -0.75 4.35 3.79 966cA1 LEU 220 HB2 -0.02 0.15 0.01 -0.04 1.64 1.74 966cA1 LEU 220 HB3 -0.39 -0.04 -0.05 -0.04 1.64 1.11 966cA1 LEU 220 HG -0.24 0.02 -0.07 -0.04 1.64 1.32 966cA1 LEU 220 HD13 -1.03 -0.04 -0.19 -0.04 0.93 -0.37 966cA1 LEU 220 HD23 -0.55 -0.01 -0.09 -0.04 0.89 0.21 966cA1 GLY 221 H -0.09 0.45 -0.43 -0.55 8.43 7.82 966cA1 GLY 221 HA2 -1.31 -0.05 0.22 -0.51 4.01 2.36 966cA1 GLY 221 HA3 -0.48 0.03 0.26 -0.51 4.01 3.32 966cA1 HIS 222 H -0.28 0.32 -0.29 -0.55 8.41 7.62 966cA1 HIS 222 HA -0.20 0.25 0.30 -0.75 4.63 4.22 966cA1 HIS 222 HB2 -0.19 0.10 -0.00 -0.04 3.26 3.13 966cA1 HIS 222 HB3 -0.18 -0.01 -0.27 -0.04 3.20 2.69 966cA1 HIS 222 HD2 -0.23 0.21 0.01 -0.04 6.97 6.91 966cA1 HIS 222 HE1 0.28 -0.04 -0.12 -0.04 7.75 7.82 966cA1 SER 223 H -0.06 0.48 -0.15 -0.55 8.46 8.19 966cA1 SER 223 HA 0.09 0.24 0.44 -0.75 4.49 4.51 966cA1 SER 223 HB2 -0.06 0.12 0.14 -0.04 3.95 4.11 966cA1 SER 223 HB3 0.18 -0.04 0.01 -0.04 3.93 4.04 966cA1 LEU 224 H -0.09 0.41 -0.47 -0.55 8.37 7.67 966cA1 LEU 224 HA 0.54 0.06 0.61 -0.75 4.35 4.81 966cA1 LEU 224 HB2 -0.25 0.09 0.02 -0.04 1.64 1.45 966cA1 LEU 224 HB3 0.18 -0.07 0.11 -0.04 1.64 1.82 966cA1 LEU 224 HG -0.22 0.25 -0.03 -0.04 1.64 1.60 966cA1 LEU 224 HD13 -0.51 -0.04 -0.10 -0.04 0.93 0.24 966cA1 LEU 224 HD23 0.12 -0.01 -0.09 -0.04 0.89 0.86 966cA1 GLY 225 H -0.04 0.58 -0.30 -0.55 8.43 8.12 966cA1 GLY 225 HA2 -0.09 0.01 0.36 -0.51 4.01 3.78 966cA1 GLY 225 HA3 -0.05 0.18 0.88 -0.51 4.01 4.51 966cA1 LEU 226 H -0.17 0.29 -0.03 -0.55 8.37 7.90 966cA1 LEU 226 HA -0.12 0.02 0.43 -0.75 4.35 3.92 966cA1 LEU 226 HB2 -0.36 0.04 -0.22 -0.04 1.64 1.06 966cA1 LEU 226 HB3 -0.20 0.02 -0.04 -0.04 1.64 1.37 966cA1 LEU 226 HG -0.25 0.09 -0.04 -0.04 1.64 1.40 966cA1 LEU 226 HD13 -0.47 -0.04 -0.01 -0.04 0.93 0.37 966cA1 LEU 226 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 966cA1 SER 227 H -0.09 0.08 0.16 -0.55 8.46 8.06 966cA1 SER 227 HA -0.08 0.16 0.75 -0.75 4.49 4.57 966cA1 SER 227 HB2 -0.04 -0.02 0.09 -0.04 3.95 3.94 966cA1 SER 227 HB3 -0.04 -0.05 0.14 -0.04 3.93 3.94 966cA1 HIS 228 H -0.11 0.06 0.12 -0.55 8.41 7.95 966cA1 HIS 228 HA 0.01 0.30 0.53 -0.75 4.63 4.71 966cA1 HIS 228 HB2 0.01 -0.07 0.06 -0.04 3.26 3.23 966cA1 HIS 228 HB3 -0.03 0.04 0.07 -0.04 3.20 3.24 966cA1 HIS 228 HD2 0.20 0.09 -0.06 -0.04 6.97 7.15 966cA1 HIS 228 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 966cA1 SER 229 H 0.13 0.52 0.06 -0.55 8.46 8.62 966cA1 SER 229 HA 0.09 0.20 0.81 -0.75 4.49 4.83 966cA1 SER 229 HB2 0.11 0.05 -0.10 -0.04 3.95 3.97 966cA1 SER 229 HB3 0.17 -0.01 -0.32 -0.04 3.93 3.73 966cA1 THR 230 H 0.10 0.16 0.10 -0.55 8.28 8.09 966cA1 THR 230 HA 0.18 0.22 0.58 -0.75 4.39 4.62 966cA1 THR 230 HB 0.07 -0.03 0.08 -0.04 4.32 4.41 966cA1 THR 230 HG23 0.08 -0.00 -0.00 -0.04 1.22 1.25 966cA1 ASP 231 H 0.16 0.00 -0.26 -0.55 8.40 7.75 966cA1 ASP 231 HA 0.04 0.12 0.58 -0.75 4.63 4.61 966cA1 ASP 231 HB2 0.06 0.06 0.06 -0.04 2.71 2.85 966cA1 ASP 231 HB3 0.08 -0.06 0.10 -0.04 2.70 2.78 966cA1 ILE 232 H -0.09 0.26 0.18 -0.55 8.25 8.04 966cA1 ILE 232 HA -1.13 0.17 0.38 -0.75 4.18 2.84 966cA1 ILE 232 HB -0.19 -0.06 0.11 -0.04 1.89 1.71 966cA1 ILE 232 HG12 -0.38 0.06 0.01 -0.04 1.49 1.14 966cA1 ILE 232 HG13 -0.19 -0.00 0.04 -0.04 1.21 1.02 966cA1 ILE 232 HG23 -0.26 0.01 -0.11 -0.04 0.93 0.53 966cA1 ILE 232 HD13 -0.66 0.02 -0.01 -0.04 0.88 0.18 966cA1 GLY 233 H -0.07 -0.05 -0.33 -0.55 8.43 7.43 966cA1 GLY 233 HA2 -0.07 0.21 0.46 -0.51 4.01 4.10 966cA1 GLY 233 HA3 -0.04 -0.05 0.24 -0.51 4.01 3.65 966cA1 ALA 234 H 0.04 0.50 -0.52 -0.55 8.40 7.87 966cA1 ALA 234 HA 0.05 0.03 0.85 -0.75 4.34 4.51 966cA1 ALA 234 HB3 0.12 -0.01 0.03 -0.04 1.41 1.50 966cA1 LEU 235 H 0.07 -0.01 0.20 -0.55 8.37 8.09 966cA1 LEU 235 HA 0.08 0.19 0.43 -0.75 4.35 4.29 966cA1 LEU 235 HB2 -0.01 0.06 0.07 -0.04 1.64 1.73 966cA1 LEU 235 HB3 0.12 -0.12 0.08 -0.04 1.64 1.68 966cA1 LEU 235 HG 0.26 0.04 -0.29 -0.04 1.64 1.61 966cA1 LEU 235 HD13 -0.01 0.02 0.01 -0.04 0.93 0.92 966cA1 LEU 235 HD23 0.14 -0.01 -0.27 -0.04 0.89 0.71 966cA1 MET 236 H 0.21 -0.10 -0.16 -0.55 8.47 7.87 966cA1 MET 236 HA 0.29 0.20 0.49 -0.75 4.52 4.74 966cA1 MET 236 HB2 0.13 -0.15 -0.02 -0.04 2.15 2.07 966cA1 MET 236 HB3 0.03 0.17 0.08 -0.04 2.03 2.27 966cA1 MET 236 HG2 0.28 -0.16 -0.03 -0.04 2.63 2.68 966cA1 MET 236 HG3 -0.04 0.09 -0.06 -0.04 2.56 2.51 966cA1 MET 236 HE3 -0.85 0.01 -0.28 -0.04 2.10 0.94 966cA1 TYR 237 H 0.26 0.32 -0.82 -0.55 8.29 7.50 966cA1 TYR 237 HA 0.06 0.11 0.56 -0.75 4.56 4.54 966cA1 TYR 237 HB2 0.03 0.07 0.07 -0.04 3.06 3.19 966cA1 TYR 237 HB3 -0.00 0.09 0.09 -0.04 2.98 3.11 966cA1 TYR 237 HD2 -0.00 -0.01 -0.41 -0.04 7.15 6.68 966cA1 TYR 237 HE2 0.00 -0.03 -0.17 -0.04 6.85 6.61 966cA1 PRO 238 HA -0.39 0.09 0.24 -0.51 4.44 3.88 966cA1 PRO 238 HB2 -0.45 -0.00 0.21 -0.04 2.28 1.99 966cA1 PRO 238 HB3 -1.36 0.02 0.11 -0.04 2.02 0.74 966cA1 PRO 238 HG2 -0.70 0.01 0.02 -0.04 2.03 1.32 966cA1 PRO 238 HG3 -0.40 0.01 0.06 -0.04 2.03 1.65 966cA1 PRO 238 HD2 -1.48 0.17 0.16 -0.04 3.68 2.49 966cA1 PRO 238 HD3 -0.36 0.05 0.32 -0.04 3.65 3.63 966cA1 SER 239 H -0.05 0.79 0.10 -0.55 8.46 8.75 966cA1 SER 239 HA 0.04 0.02 0.57 -0.75 4.49 4.37 966cA1 SER 239 HB2 0.47 -0.02 -0.12 -0.04 3.95 4.24 966cA1 SER 239 HB3 0.18 0.02 -0.05 -0.04 3.93 4.04 966cA1 TYR 240 H 0.18 0.10 0.10 -0.55 8.29 8.12 966cA1 TYR 240 HA 0.04 0.13 0.66 -0.75 4.56 4.64 966cA1 TYR 240 HB2 0.07 0.01 0.09 -0.04 3.06 3.18 966cA1 TYR 240 HB3 0.13 -0.01 0.13 -0.04 2.98 3.19 966cA1 TYR 240 HD2 0.18 0.03 -0.23 -0.04 7.15 7.09 966cA1 TYR 240 HE2 0.22 -0.01 -0.05 -0.04 6.85 6.97 966cA1 THR 241 H -0.42 0.35 0.26 -0.55 8.28 7.93 966cA1 THR 241 HA 0.02 0.08 0.62 -0.75 4.39 4.36 966cA1 THR 241 HB -0.02 -0.02 0.06 -0.04 4.32 4.31 966cA1 THR 241 HG23 0.04 0.00 -0.26 -0.04 1.22 0.97 966cA1 PHE 242 H 0.11 0.18 0.13 -0.55 8.34 8.22 966cA1 PHE 242 HA -0.15 0.16 0.93 -0.75 4.62 4.80 966cA1 PHE 242 HB2 0.07 -0.04 -0.01 -0.04 3.15 3.14 966cA1 PHE 242 HB3 0.08 0.01 0.11 -0.04 3.06 3.22 966cA1 PHE 242 HD2 0.09 -0.03 -0.12 -0.04 7.28 7.17 966cA1 PHE 242 HE2 0.10 -0.03 -0.19 -0.04 7.38 7.23 966cA1 PHE 242 HZ 0.11 -0.01 -0.19 -0.04 7.32 7.19 966cA1 SER 243 H -0.70 0.25 0.07 -0.55 8.46 7.54 966cA1 SER 243 HA -0.27 0.09 0.84 -0.75 4.49 4.40 966cA1 SER 243 HB2 -0.24 -0.03 0.09 -0.04 3.95 3.73 966cA1 SER 243 HB3 -0.21 0.43 0.02 -0.04 3.93 4.13 966cA1 GLY 244 H -0.22 0.14 0.10 -0.55 8.43 7.90 966cA1 GLY 244 HA2 -0.16 0.01 0.30 -0.51 4.01 3.66 966cA1 GLY 244 HA3 -0.07 0.00 0.30 -0.51 4.01 3.73 966cA1 ASP 245 H -0.11 0.03 -0.14 -0.55 8.40 7.62 966cA1 ASP 245 HA -0.05 0.15 0.72 -0.75 4.63 4.69 966cA1 ASP 245 HB2 -0.04 0.01 0.03 -0.04 2.71 2.67 966cA1 ASP 245 HB3 -0.06 -0.03 0.03 -0.04 2.70 2.59 966cA1 VAL 246 H -0.04 0.18 -0.08 -0.55 8.24 7.75 966cA1 VAL 246 HA -0.10 0.16 0.71 -0.75 4.13 4.16 966cA1 VAL 246 HB -0.10 -0.00 0.07 -0.04 2.12 2.05 966cA1 VAL 246 HG13 -0.18 0.09 -0.06 -0.04 0.97 0.79 966cA1 VAL 246 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 966cA1 GLN 247 H -0.08 0.20 0.02 -0.55 8.47 8.06 966cA1 GLN 247 HE21 -0.05 -0.01 -0.08 -0.04 6.97 6.79 966cA1 GLN 247 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 966cA1 GLN 247 HA -0.10 0.17 0.69 -0.75 4.36 4.37 966cA1 GLN 247 HB2 -0.06 0.01 0.13 -0.04 2.15 2.20 966cA1 GLN 247 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.85 966cA1 GLN 247 HG2 -0.06 0.45 -0.20 -0.04 2.40 2.56 966cA1 GLN 247 HG3 -0.04 -0.05 -0.02 -0.04 2.39 2.23 966cA1 LEU 248 H -0.14 0.13 0.11 -0.55 8.37 7.93 966cA1 LEU 248 HA -0.12 0.06 0.52 -0.75 4.35 4.05 966cA1 LEU 248 HB2 -0.13 0.06 0.03 -0.04 1.64 1.56 966cA1 LEU 248 HB3 -0.14 -0.12 0.12 -0.04 1.64 1.45 966cA1 LEU 248 HG -0.35 -0.02 -0.00 -0.04 1.64 1.22 966cA1 LEU 248 HD13 -0.64 0.01 -0.18 -0.04 0.93 0.08 966cA1 LEU 248 HD23 -0.67 0.01 -0.12 -0.04 0.89 0.07 966cA1 ALA 249 H -0.01 -0.05 0.24 -0.55 8.40 8.04 966cA1 ALA 249 HA -0.01 0.29 0.75 -0.75 4.34 4.62 966cA1 ALA 249 HB3 0.02 0.06 0.03 -0.04 1.41 1.49 966cA1 GLN 250 H 0.01 0.23 0.13 -0.55 8.47 8.30 966cA1 GLN 250 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 966cA1 GLN 250 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 966cA1 GLN 250 HA 0.02 0.15 0.33 -0.75 4.36 4.10 966cA1 GLN 250 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 966cA1 GLN 250 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 966cA1 GLN 250 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 966cA1 GLN 250 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 966cA1 ASP 251 H 0.03 0.02 -0.21 -0.55 8.40 7.70 966cA1 ASP 251 HA 0.05 0.15 0.28 -0.75 4.63 4.35 966cA1 ASP 251 HB2 0.05 -0.01 0.07 -0.04 2.71 2.77 966cA1 ASP 251 HB3 0.07 -0.09 0.01 -0.04 2.70 2.65 966cA1 ASP 252 H 0.08 -0.07 -0.24 -0.55 8.40 7.63 966cA1 ASP 252 HA 0.21 0.11 0.38 -0.75 4.63 4.58 966cA1 ASP 252 HB2 0.06 0.08 0.17 -0.04 2.71 2.97 966cA1 ASP 252 HB3 0.27 0.15 -0.03 -0.04 2.70 3.05 966cA1 ILE 253 H 0.08 0.41 -0.15 -0.55 8.25 8.04 966cA1 ILE 253 HA 0.16 0.07 0.36 -0.75 4.18 4.02 966cA1 ILE 253 HB 0.05 0.02 0.14 -0.04 1.89 2.06 966cA1 ILE 253 HG12 0.02 0.04 -0.01 -0.04 1.49 1.50 966cA1 ILE 253 HG13 0.02 0.02 -0.02 -0.04 1.21 1.18 966cA1 ILE 253 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 966cA1 ILE 253 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 966cA1 ASP 254 H 0.07 0.68 -0.05 -0.55 8.40 8.55 966cA1 ASP 254 HA 0.05 -0.00 0.25 -0.75 4.63 4.18 966cA1 ASP 254 HB2 0.04 0.04 0.13 -0.04 2.71 2.88 966cA1 ASP 254 HB3 0.03 -0.00 -0.03 -0.04 2.70 2.66 966cA1 GLY 255 H 0.08 0.51 -0.26 -0.55 8.43 8.21 966cA1 GLY 255 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 966cA1 GLY 255 HA3 0.05 0.01 0.35 -0.51 4.01 3.91 966cA1 ILE 256 H 0.15 0.54 -0.05 -0.55 8.25 8.34 966cA1 ILE 256 HA 0.03 0.11 0.44 -0.75 4.18 4.00 966cA1 ILE 256 HB 0.16 -0.04 0.10 -0.04 1.89 2.08 966cA1 ILE 256 HG12 0.29 -0.03 0.01 -0.04 1.49 1.71 966cA1 ILE 256 HG13 0.36 -0.02 0.02 -0.04 1.21 1.53 966cA1 ILE 256 HG23 0.38 0.04 0.06 -0.04 0.93 1.36 966cA1 ILE 256 HD13 0.08 0.01 0.02 -0.04 0.88 0.96 966cA1 GLN 257 H 0.11 0.63 0.00 -0.55 8.47 8.66 966cA1 GLN 257 HE21 0.05 -0.16 0.07 -0.04 6.97 6.89 966cA1 GLN 257 HE22 0.07 0.42 0.23 -0.04 7.69 8.37 966cA1 GLN 257 HA 0.10 0.35 0.35 -0.75 4.36 4.40 966cA1 GLN 257 HB2 0.06 0.02 0.04 -0.04 2.15 2.22 966cA1 GLN 257 HB3 0.05 -0.13 -0.11 -0.04 2.02 1.79 966cA1 GLN 257 HG2 0.10 0.32 0.10 -0.04 2.40 2.88 966cA1 GLN 257 HG3 0.11 0.01 0.06 -0.04 2.39 2.53 966cA1 ALA 258 H 0.02 0.48 -0.24 -0.55 8.40 8.11 966cA1 ALA 258 HA -0.01 -0.01 0.49 -0.75 4.34 4.05 966cA1 ALA 258 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 966cA1 ILE 259 H -0.08 0.31 -0.43 -0.55 8.25 7.50 966cA1 ILE 259 HA -0.24 0.06 0.50 -0.75 4.18 3.75 966cA1 ILE 259 HB -0.62 0.05 0.18 -0.04 1.89 1.46 966cA1 ILE 259 HG12 -0.18 -0.09 0.01 -0.04 1.49 1.19 966cA1 ILE 259 HG13 -0.12 0.26 0.25 -0.04 1.21 1.55 966cA1 ILE 259 HG23 -0.88 0.01 -0.04 -0.04 0.93 -0.02 966cA1 ILE 259 HD13 -0.12 -0.04 -0.05 -0.04 0.88 0.62 966cA1 TYR 260 H -0.06 0.55 0.23 -0.55 8.29 8.46 966cA1 TYR 260 HA 0.03 0.19 0.83 -0.75 4.56 4.85 966cA1 TYR 260 HB2 0.06 0.02 0.09 -0.04 3.06 3.18 966cA1 TYR 260 HB3 0.03 -0.10 0.15 -0.04 2.98 3.02 966cA1 TYR 260 HD2 0.06 -0.00 0.04 -0.04 7.15 7.21 966cA1 TYR 260 HE2 0.11 0.16 0.08 -0.04 6.85 7.16 966cA1 GLY 261 H 0.04 0.29 -0.06 -0.55 8.43 8.17 966cA1 GLY 261 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 966cA1 GLY 261 HA3 0.06 0.06 0.76 -0.51 4.01 4.38 966cA1 ARG 262 H 0.05 0.09 0.21 -0.55 8.46 8.26 966cA1 ARG 262 HA 0.07 0.43 1.12 -0.75 4.34 5.21 966cA1 ARG 262 HB2 0.05 0.03 0.09 -0.04 1.90 2.03 966cA1 ARG 262 HB3 0.04 -0.06 0.02 -0.04 1.80 1.76 966cA1 ARG 262 HG2 0.03 0.09 -0.29 -0.04 1.67 1.46 966cA1 ARG 262 HG3 0.03 -0.14 -0.34 -0.04 1.67 1.18 966cA1 ARG 262 HD2 0.02 -0.08 -0.10 -0.04 3.22 3.02 966cA1 ARG 262 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 966cA1 SER 263 H 0.05 0.31 -0.15 -0.55 8.46 8.12 966cA1 SER 263 HA 0.02 0.20 0.32 -0.75 4.49 4.28 966cA1 GLN 264 H 0.02 0.30 -0.03 -0.55 8.47 8.21 966cA1 GLN 264 HA 0.01 0.01 0.16 -0.75 4.36 3.80