============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. HIS 5 0.900 9.488 44.335 7.545 -99.200 -91.000 TRP 28 1.040 17.131 39.301 3.551 -99.200 -91.000 TRP6 28 1.020 15.442 40.164 2.146 -99.200 -91.000 HIS 33 0.900 10.250 52.243 6.636 -99.200 -91.000 PHE 35 1.000 10.964 44.903 14.341 -99.200 -91.000 HIS 40 0.900 21.349 35.758 15.965 -99.200 -91.000 HIS 49 0.900 17.900 35.207 19.901 -99.200 -91.000 PHE 53 1.000 2.475 26.669 17.973 -99.200 -91.000 TYR 54 0.840 9.149 32.329 16.188 -99.200 -91.000 TYR 55 0.840 2.000 35.398 8.812 -99.200 -91.000 TYR 57 0.840 6.307 39.205 7.095 -99.200 -91.000 TYR 61 0.840 8.912 45.384 -7.632 -99.200 -91.000 PHE 62 1.000 10.883 37.140 -8.382 -99.200 -91.000 TYR 68 0.840 11.974 27.974 -4.707 -99.200 -91.000 TYR 70 0.840 14.541 25.875 0.601 -99.200 -91.000 TYR 72 0.840 20.345 25.166 6.132 -99.200 -91.000 TYR 75 0.840 17.375 15.940 7.596 -99.200 -91.000 TYR 90 0.840 6.444 48.136 -17.788 -99.200 -91.000 TYR 93 0.840 5.279 39.202 -13.539 -99.200 -91.000 TYR 96 0.840 2.940 38.735 2.575 -99.200 -91.000 PHE 101 1.000 5.705 27.144 7.597 -99.200 -91.000 PHE 110 1.000 17.885 29.329 2.966 -99.200 -91.000 HIS 117 0.900 12.190 37.577 -17.281 -99.200 -91.000 HIS 123 0.900 13.020 51.317 2.569 -99.200 -91.000 PHE 127 1.000 7.797 43.535 2.698 -99.200 -91.000 PHE 128 1.000 13.415 36.008 5.994 -99.200 -91.000 PHE 131 1.000 3.768 37.943 13.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2qA1 ARG 121 H 0.05 0.07 0.07 -0.55 8.46 8.09 1d2qA1 ARG 121 HA 0.06 -0.07 0.19 -0.75 4.34 3.76 1d2qA1 ARG 121 HB2 0.08 -0.04 -0.02 -0.04 1.90 1.88 1d2qA1 ARG 121 HB3 0.07 0.00 -0.10 -0.04 1.80 1.74 1d2qA1 ARG 121 HG2 0.02 0.01 -0.01 -0.04 1.67 1.65 1d2qA1 ARG 121 HG3 0.03 0.00 0.02 -0.04 1.67 1.68 1d2qA1 ARG 121 HD2 0.02 0.00 0.01 -0.04 3.22 3.20 1d2qA1 ARG 121 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 1d2qA1 VAL 122 H 0.09 0.15 0.07 -0.55 8.24 8.00 1d2qA1 VAL 122 HA 0.09 0.36 0.90 -0.75 4.13 4.72 1d2qA1 VAL 122 HB 0.12 -0.09 0.23 -0.04 2.12 2.34 1d2qA1 VAL 122 HG13 0.24 0.04 -0.00 -0.04 0.97 1.21 1d2qA1 VAL 122 HG23 0.08 -0.00 -0.06 -0.04 0.95 0.93 1d2qA1 ALA 123 H 0.08 0.63 0.26 -0.55 8.40 8.82 1d2qA1 ALA 123 HA 0.20 0.15 0.76 -0.75 4.34 4.70 1d2qA1 ALA 123 HB3 0.25 0.01 -0.08 -0.04 1.41 1.55 1d2qA1 ALA 124 H 0.01 0.59 0.36 -0.55 8.40 8.81 1d2qA1 ALA 124 HA -0.89 0.06 0.62 -0.75 4.34 3.37 1d2qA1 ALA 124 HB3 -0.32 0.02 -0.06 -0.04 1.41 1.01 1d2qA1 HIS 125 H -0.60 0.39 0.17 -0.55 8.41 7.82 1d2qA1 HIS 125 HA -0.16 0.13 0.76 -0.75 4.63 4.61 1d2qA1 HIS 125 HB2 0.17 0.01 -0.05 -0.04 3.26 3.35 1d2qA1 HIS 125 HB3 0.22 -0.06 0.17 -0.04 3.20 3.49 1d2qA1 HIS 125 HD2 0.17 0.14 -0.06 -0.04 6.97 7.17 1d2qA1 HIS 125 HE1 -0.95 -0.02 -0.11 -0.04 7.75 6.63 1d2qA1 ILE 126 H -0.48 1.03 0.41 -0.55 8.25 8.67 1d2qA1 ILE 126 HA -0.04 0.10 1.12 -0.75 4.18 4.61 1d2qA1 ILE 126 HB -0.01 -0.07 -0.02 -0.04 1.89 1.76 1d2qA1 ILE 126 HG12 -0.59 0.33 0.13 -0.04 1.49 1.32 1d2qA1 ILE 126 HG13 -0.82 -0.06 -0.03 -0.04 1.21 0.26 1d2qA1 ILE 126 HG23 -0.17 -0.01 -0.18 -0.04 0.93 0.52 1d2qA1 ILE 126 HD13 -0.16 -0.03 -0.17 -0.04 0.88 0.49 1d2qA1 THR 127 H 0.14 0.22 0.23 -0.55 8.28 8.31 1d2qA1 THR 127 HA 0.28 0.21 0.81 -0.75 4.39 4.93 1d2qA1 THR 127 HB 0.20 -0.12 0.05 -0.04 4.32 4.41 1d2qA1 THR 127 HG23 0.25 0.01 -0.31 -0.04 1.22 1.13 1d2qA1 GLY 128 H 0.50 0.39 0.29 -0.55 8.43 9.06 1d2qA1 GLY 128 HA2 0.40 0.03 0.69 -0.51 4.01 4.62 1d2qA1 GLY 128 HA3 0.39 0.06 0.25 -0.51 4.01 4.20 1d2qA1 THR 129 H 0.10 0.33 0.13 -0.55 8.28 8.30 1d2qA1 THR 129 HA 0.14 0.07 0.89 -0.75 4.39 4.74 1d2qA1 THR 129 HB 0.10 -0.03 -0.07 -0.04 4.32 4.28 1d2qA1 THR 129 HG23 0.03 0.06 0.09 -0.04 1.22 1.36 1d2qA1 ARG 130 H 0.09 0.16 0.15 -0.55 8.46 8.30 1d2qA1 ARG 130 HA -0.00 0.12 0.92 -0.75 4.34 4.62 1d2qA1 ARG 130 HB2 0.01 -0.03 -0.10 -0.04 1.90 1.73 1d2qA1 ARG 130 HB3 0.04 -0.09 -0.38 -0.04 1.80 1.33 1d2qA1 ARG 130 HG2 0.07 -0.07 -0.15 -0.04 1.67 1.49 1d2qA1 ARG 130 HG3 0.05 0.07 0.05 -0.04 1.67 1.80 1d2qA1 ARG 130 HD2 0.02 0.11 -0.23 -0.04 3.22 3.08 1d2qA1 ARG 130 HD3 0.02 -0.10 -0.21 -0.04 3.22 2.90 1d2qA1 GLY 131 H -0.01 0.14 0.07 -0.55 8.43 8.08 1d2qA1 GLY 131 HA2 0.01 0.22 0.59 -0.51 4.01 4.32 1d2qA1 GLY 131 HA3 -0.00 0.07 0.18 -0.51 4.01 3.75 1d2qA1 ASN 134 H -0.03 -0.01 0.06 -0.55 8.53 8.01 1d2qA1 ASN 134 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.93 1d2qA1 ASN 134 HD22 -0.04 -0.04 -0.03 -0.04 7.74 7.59 1d2qA1 ASN 134 HA -0.06 -0.04 0.13 -0.75 4.76 4.03 1d2qA1 ASN 134 HB2 -0.07 -0.03 0.01 -0.04 2.88 2.75 1d2qA1 ASN 134 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.77 1d2qA1 THR 135 H -0.03 0.02 0.05 -0.55 8.28 7.77 1d2qA1 THR 135 HA -0.02 0.04 0.38 -0.75 4.39 4.04 1d2qA1 LEU 136 H -0.04 0.53 0.55 -0.55 8.37 8.87 1d2qA1 LEU 136 HA -0.03 0.25 0.76 -0.75 4.35 4.58 1d2qA1 SER 141 H 0.10 0.10 0.18 -0.55 8.46 8.29 1d2qA1 SER 141 HA 0.06 -0.00 0.20 -0.75 4.49 3.99 1d2qA1 SER 141 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 1d2qA1 SER 141 HB3 0.02 -0.24 0.26 -0.04 3.93 3.93 1d2qA1 LYS 142 H 0.02 0.29 0.17 -0.55 8.42 8.35 1d2qA1 LYS 142 HA -0.01 -0.12 0.69 -0.75 4.32 4.13 1d2qA1 LYS 142 HB2 -0.04 0.01 0.02 -0.04 1.87 1.82 1d2qA1 LYS 142 HB3 -0.00 0.10 -0.10 -0.04 1.79 1.75 1d2qA1 LYS 142 HG2 0.02 -0.09 -0.11 -0.04 1.46 1.23 1d2qA1 LYS 142 HG3 -0.00 0.03 -0.22 -0.04 1.46 1.22 1d2qA1 LYS 142 HD2 0.01 0.03 -0.11 -0.04 1.69 1.58 1d2qA1 LYS 142 HD3 0.02 0.04 -0.12 -0.04 1.68 1.57 1d2qA1 LYS 142 HE2 0.04 -0.09 -0.14 -0.04 2.99 2.75 1d2qA1 LYS 142 HE3 0.02 0.01 -0.07 -0.04 2.99 2.90 1d2qA1 ASN 143 H -0.05 0.24 -0.13 -0.55 8.53 8.04 1d2qA1 ASN 143 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.95 1d2qA1 ASN 143 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.66 1d2qA1 ASN 143 HA -0.02 -0.03 0.45 -0.75 4.76 4.41 1d2qA1 ASN 143 HB2 -0.02 0.03 -0.45 -0.04 2.88 2.40 1d2qA1 ASN 143 HB3 -0.03 0.01 -0.04 -0.04 2.79 2.68 1d2qA1 GLU 144 H -0.02 0.10 0.04 -0.55 8.60 8.18 1d2qA1 GLU 144 HA -0.01 0.03 0.31 -0.75 4.29 3.87 1d2qA1 GLU 144 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1d2qA1 GLU 144 HB3 -0.01 -0.20 0.18 -0.04 1.99 1.91 1d2qA1 GLU 144 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1d2qA1 GLU 144 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1d2qA1 LYS 145 H -0.02 -0.00 0.10 -0.55 8.42 7.94 1d2qA1 LYS 145 HA -0.02 0.03 0.47 -0.75 4.32 4.05 1d2qA1 LYS 145 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1d2qA1 LYS 145 HB3 -0.01 -0.06 0.18 -0.04 1.79 1.85 1d2qA1 LYS 145 HG2 -0.03 -0.01 0.11 -0.04 1.46 1.49 1d2qA1 LYS 145 HG3 -0.08 -0.09 0.19 -0.04 1.46 1.44 1d2qA1 LYS 145 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1d2qA1 LYS 145 HD3 0.05 0.03 0.07 -0.04 1.68 1.79 1d2qA1 LYS 145 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1d2qA1 LYS 145 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1d2qA1 ALA 146 H -0.10 0.09 0.12 -0.55 8.40 7.96 1d2qA1 ALA 146 HA -0.35 0.16 0.99 -0.75 4.34 4.39 1d2qA1 ALA 146 HB3 -0.45 -0.01 -0.03 -0.04 1.41 0.88 1d2qA1 LEU 147 H -0.15 0.09 0.08 -0.55 8.37 7.84 1d2qA1 LEU 147 HA -0.10 -0.21 0.68 -0.75 4.35 3.96 1d2qA1 LEU 147 HB2 -1.23 0.03 -0.07 -0.04 1.64 0.32 1d2qA1 LEU 147 HB3 -0.22 0.02 0.17 -0.04 1.64 1.57 1d2qA1 LEU 147 HG -0.14 0.01 0.03 -0.04 1.64 1.50 1d2qA1 LEU 147 HD13 -0.47 0.00 -0.06 -0.04 0.93 0.36 1d2qA1 LEU 147 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 1d2qA1 GLY 148 H 0.07 0.33 0.16 -0.55 8.43 8.44 1d2qA1 GLY 148 HA2 0.17 -0.06 0.16 -0.51 4.01 3.77 1d2qA1 GLY 148 HA3 0.34 -0.01 0.01 -0.51 4.01 3.83 1d2qA1 ARG 149 H 0.11 0.82 0.29 -0.55 8.46 9.13 1d2qA1 ARG 149 HA 0.00 0.14 0.83 -0.75 4.34 4.57 1d2qA1 ARG 149 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.89 1d2qA1 ARG 149 HB3 -0.02 0.03 0.02 -0.04 1.80 1.79 1d2qA1 ARG 149 HG2 0.01 0.07 -0.27 -0.04 1.67 1.45 1d2qA1 ARG 149 HG3 0.04 -0.06 -0.07 -0.04 1.67 1.54 1d2qA1 ARG 149 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 1d2qA1 ARG 149 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 1d2qA1 LYS 150 H -0.05 0.13 0.07 -0.55 8.42 8.02 1d2qA1 LYS 150 HA 0.08 0.11 0.54 -0.75 4.32 4.30 1d2qA1 LYS 150 HB2 -0.35 -0.00 0.01 -0.04 1.87 1.49 1d2qA1 LYS 150 HB3 -0.22 -0.05 0.05 -0.04 1.79 1.54 1d2qA1 LYS 150 HG2 -0.21 -0.03 -0.43 -0.04 1.46 0.75 1d2qA1 LYS 150 HG3 -0.14 0.11 -0.01 -0.04 1.46 1.38 1d2qA1 LYS 150 HD2 -2.04 -0.05 -0.13 -0.04 1.69 -0.57 1d2qA1 LYS 150 HD3 -0.92 -0.06 -0.09 -0.04 1.68 0.56 1d2qA1 LYS 150 HE2 -0.23 -0.02 -0.12 -0.04 2.99 2.58 1d2qA1 LYS 150 HE3 -0.20 0.08 -0.16 -0.04 2.99 2.67 1d2qA1 ILE 151 H 0.05 0.63 0.36 -0.55 8.25 8.75 1d2qA1 ILE 151 HA -0.20 0.05 0.67 -0.75 4.18 3.94 1d2qA1 ILE 151 HB -0.03 0.03 0.15 -0.04 1.89 2.00 1d2qA1 ILE 151 HG12 -0.15 0.02 -0.09 -0.04 1.49 1.23 1d2qA1 ILE 151 HG13 0.00 0.07 -0.08 -0.04 1.21 1.16 1d2qA1 ILE 151 HG23 -0.98 -0.04 -0.12 -0.04 0.93 -0.25 1d2qA1 ILE 151 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.60 1d2qA1 ASN 152 H -0.25 0.13 0.16 -0.55 8.53 8.04 1d2qA1 ASN 152 HD21 -0.10 0.05 -0.10 -0.04 7.03 6.84 1d2qA1 ASN 152 HD22 -0.09 -0.02 -0.05 -0.04 7.74 7.54 1d2qA1 ASN 152 HA -0.05 0.24 0.90 -0.75 4.76 5.09 1d2qA1 ASN 152 HB2 -0.04 -0.08 -0.04 -0.04 2.88 2.68 1d2qA1 ASN 152 HB3 -0.08 0.16 -0.20 -0.04 2.79 2.63 1d2qA1 SER 153 H -0.51 0.08 0.03 -0.55 8.46 7.51 1d2qA1 SER 153 HA -0.10 0.27 0.93 -0.75 4.49 4.83 1d2qA1 SER 153 HB2 -0.14 0.07 0.26 -0.04 3.95 4.11 1d2qA1 SER 153 HB3 -0.16 -0.02 0.07 -0.04 3.93 3.78 1d2qA1 TRP 154 H -0.13 0.00 -0.45 -0.55 7.97 6.84 1d2qA1 TRP 154 HE1 -0.14 0.08 -0.00 -0.04 10.20 10.10 1d2qA1 TRP 154 HA 0.06 0.24 0.53 -0.75 4.62 4.70 1d2qA1 TRP 154 HB2 0.08 -0.06 -0.13 -0.04 3.23 3.08 1d2qA1 TRP 154 HB3 0.09 -0.05 -0.02 -0.04 3.23 3.21 1d2qA1 TRP 154 HD1 0.10 0.03 -0.11 -0.04 7.22 7.20 1d2qA1 TRP 154 HE3 0.09 0.16 -0.93 -0.04 7.59 6.87 1d2qA1 TRP 154 HZ2 -0.16 -0.02 -0.13 -0.04 7.44 7.10 1d2qA1 TRP 154 HZ3 0.06 0.27 -0.40 -0.04 7.13 7.02 1d2qA1 TRP 154 HH2 -0.04 0.05 -0.28 -0.04 7.19 6.88 1d2qA1 GLU 155 H 0.35 0.21 0.11 -0.55 8.60 8.72 1d2qA1 GLU 155 HA 0.14 -0.00 0.37 -0.75 4.29 4.05 1d2qA1 GLU 155 HB2 0.09 -0.00 0.09 -0.04 2.09 2.23 1d2qA1 GLU 155 HB3 0.13 0.18 -0.45 -0.04 1.99 1.81 1d2qA1 GLU 155 HG2 0.14 -0.07 -0.11 -0.04 2.34 2.26 1d2qA1 GLU 155 HG3 0.09 0.05 -0.37 -0.04 2.34 2.06 1d2qA1 SER 156 H 0.09 0.16 0.03 -0.55 8.46 8.19 1d2qA1 SER 156 HA 0.07 0.20 0.48 -0.75 4.49 4.49 1d2qA1 SER 156 HB2 0.06 0.05 0.05 -0.04 3.95 4.07 1d2qA1 SER 156 HB3 0.05 0.02 -0.04 -0.04 3.93 3.91 1d2qA1 SER 159 H -0.01 0.17 0.10 -0.55 8.46 8.18 1d2qA1 SER 159 HA -0.08 -0.02 0.20 -0.75 4.49 3.84 1d2qA1 SER 159 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1d2qA1 SER 159 HB3 -0.05 0.01 0.03 -0.04 3.93 3.89 1d2qA1 GLY 160 H -0.09 0.10 0.18 -0.55 8.43 8.08 1d2qA1 GLY 160 HA2 -0.85 0.23 0.81 -0.51 4.01 3.69 1d2qA1 GLY 160 HA3 -0.27 0.04 0.28 -0.51 4.01 3.55 1d2qA1 HIS 161 H -0.08 0.05 0.11 -0.55 8.41 7.94 1d2qA1 HIS 161 HA 0.06 0.01 0.29 -0.75 4.63 4.24 1d2qA1 HIS 161 HB2 0.24 0.39 0.26 -0.04 3.26 4.11 1d2qA1 HIS 161 HB3 0.06 -0.02 0.20 -0.04 3.20 3.39 1d2qA1 HIS 161 HD2 0.02 -0.01 -0.04 -0.04 6.97 6.89 1d2qA1 HIS 161 HE1 0.20 -0.01 -0.09 -0.04 7.75 7.80 1d2qA1 SER 162 H 0.17 -0.07 0.02 -0.55 8.46 8.03 1d2qA1 SER 162 HA 0.41 0.42 1.11 -0.75 4.49 5.67 1d2qA1 SER 162 HB2 0.12 0.08 0.31 -0.04 3.95 4.41 1d2qA1 SER 162 HB3 0.18 -0.09 0.16 -0.04 3.93 4.14 1d2qA1 PHE 163 H 0.19 0.58 0.41 -0.55 8.34 8.97 1d2qA1 PHE 163 HA 0.05 0.11 0.79 -0.75 4.62 4.81 1d2qA1 PHE 163 HB2 0.03 -0.03 0.12 -0.04 3.15 3.22 1d2qA1 PHE 163 HB3 0.04 0.04 -0.18 -0.04 3.06 2.92 1d2qA1 PHE 163 HD2 0.05 0.03 -0.10 -0.04 7.28 7.21 1d2qA1 PHE 163 HE2 0.02 0.04 -0.15 -0.04 7.38 7.25 1d2qA1 PHE 163 HZ 0.01 0.00 -0.21 -0.04 7.32 7.08 1d2qA1 LEU 164 H 0.17 0.22 0.13 -0.55 8.37 8.34 1d2qA1 LEU 164 HA -0.31 0.11 0.77 -0.75 4.35 4.16 1d2qA1 LEU 164 HB2 0.00 -0.10 0.05 -0.04 1.64 1.55 1d2qA1 LEU 164 HB3 -0.03 0.24 0.09 -0.04 1.64 1.91 1d2qA1 LEU 164 HG -0.13 0.14 -0.19 -0.04 1.64 1.43 1d2qA1 LEU 164 HD13 0.02 -0.04 -0.07 -0.04 0.93 0.79 1d2qA1 LEU 164 HD23 -0.18 0.02 -0.35 -0.04 0.89 0.33 1d2qA1 SER 165 H -0.15 0.59 0.27 -0.55 8.46 8.63 1d2qA1 SER 165 HA 0.07 0.10 1.07 -0.75 4.49 4.97 1d2qA1 SER 165 HB2 0.28 -0.06 -0.05 -0.04 3.95 4.08 1d2qA1 SER 165 HB3 0.20 -0.01 0.17 -0.04 3.93 4.25 1d2qA1 ASN 166 H 0.02 0.18 0.20 -0.55 8.53 8.38 1d2qA1 ASN 166 HD21 0.07 0.47 -0.25 -0.04 7.03 7.27 1d2qA1 ASN 166 HD22 0.06 -0.07 -0.03 -0.04 7.74 7.66 1d2qA1 ASN 166 HA 0.01 0.01 0.35 -0.75 4.76 4.37 1d2qA1 ASN 166 HB2 0.04 0.22 -0.09 -0.04 2.88 3.00 1d2qA1 ASN 166 HB3 0.05 -0.10 0.28 -0.04 2.79 2.97 1d2qA1 LEU 167 H -0.22 0.23 -0.22 -0.55 8.37 7.61 1d2qA1 LEU 167 HA -0.65 0.17 0.50 -0.75 4.35 3.61 1d2qA1 LEU 167 HB2 -0.20 -0.02 -0.31 -0.04 1.64 1.07 1d2qA1 LEU 167 HB3 -0.25 0.01 -0.13 -0.04 1.64 1.23 1d2qA1 LEU 167 HG -0.22 0.03 0.16 -0.04 1.64 1.56 1d2qA1 LEU 167 HD13 -0.03 0.01 -0.29 -0.04 0.93 0.58 1d2qA1 LEU 167 HD23 -0.31 0.01 -0.24 -0.04 0.89 0.31 1d2qA1 HIS 168 H -0.34 0.44 0.21 -0.55 8.41 8.17 1d2qA1 HIS 168 HA -0.05 0.16 0.78 -0.75 4.63 4.77 1d2qA1 HIS 168 HB2 0.05 -0.01 0.12 -0.04 3.26 3.38 1d2qA1 HIS 168 HB3 0.08 0.01 -0.19 -0.04 3.20 3.06 1d2qA1 HIS 168 HD2 0.05 0.06 -0.58 -0.04 6.97 6.46 1d2qA1 HIS 168 HE1 0.08 0.03 -0.13 -0.04 7.75 7.69 1d2qA1 LEU 169 H 0.17 0.16 0.15 -0.55 8.37 8.31 1d2qA1 LEU 169 HA 0.06 0.38 1.02 -0.75 4.35 5.06 1d2qA1 LEU 169 HB2 0.05 -0.00 -0.10 -0.04 1.64 1.54 1d2qA1 LEU 169 HB3 0.10 -0.03 0.06 -0.04 1.64 1.73 1d2qA1 LEU 169 HG 0.15 -0.09 -0.24 -0.04 1.64 1.41 1d2qA1 LEU 169 HD13 0.17 0.08 -0.27 -0.04 0.93 0.86 1d2qA1 LEU 169 HD23 0.17 -0.00 -0.26 -0.04 0.89 0.76 1d2qA1 ARG 170 H 0.12 0.68 0.27 -0.55 8.46 8.98 1d2qA1 ARG 170 HA 0.11 0.08 0.69 -0.75 4.34 4.46 1d2qA1 ARG 170 HB2 0.26 0.06 -0.22 -0.04 1.90 1.96 1d2qA1 ARG 170 HB3 0.15 0.04 -0.03 -0.04 1.80 1.92 1d2qA1 ARG 170 HG2 0.09 0.03 -0.10 -0.04 1.67 1.65 1d2qA1 ARG 170 HG3 0.05 -0.00 -0.15 -0.04 1.67 1.53 1d2qA1 ARG 170 HD2 0.05 -0.03 0.09 -0.04 3.22 3.29 1d2qA1 ARG 170 HD3 0.05 0.02 -0.00 -0.04 3.22 3.24 1d2qA1 ASN 171 H 0.05 0.20 0.12 -0.55 8.53 8.36 1d2qA1 ASN 171 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.91 1d2qA1 ASN 171 HD22 -0.03 0.05 -0.13 -0.04 7.74 7.59 1d2qA1 ASN 171 HA 0.01 0.06 0.32 -0.75 4.76 4.39 1d2qA1 ASN 171 HB2 -0.00 0.18 -0.11 -0.04 2.88 2.90 1d2qA1 ASN 171 HB3 -0.04 0.03 0.16 -0.04 2.79 2.90 1d2qA1 GLY 172 H 0.11 -0.05 -0.55 -0.55 8.43 7.39 1d2qA1 GLY 172 HA2 0.27 -0.07 0.18 -0.51 4.01 3.88 1d2qA1 GLY 172 HA3 0.12 0.10 0.57 -0.51 4.01 4.30 1d2qA1 GLU 173 H 0.14 0.29 -0.21 -0.55 8.60 8.28 1d2qA1 GLU 173 HA 0.32 0.25 0.99 -0.75 4.29 5.09 1d2qA1 GLU 173 HB2 0.11 0.05 -0.05 -0.04 2.09 2.16 1d2qA1 GLU 173 HB3 0.21 -0.02 -0.15 -0.04 1.99 1.98 1d2qA1 GLU 173 HG2 0.30 -0.02 -0.27 -0.04 2.34 2.31 1d2qA1 GLU 173 HG3 0.07 0.09 -0.45 -0.04 2.34 2.01 1d2qA1 LEU 174 H 0.24 0.75 0.31 -0.55 8.37 9.13 1d2qA1 LEU 174 HA -0.09 0.19 0.82 -0.75 4.35 4.52 1d2qA1 LEU 174 HB2 -0.10 0.02 0.15 -0.04 1.64 1.67 1d2qA1 LEU 174 HB3 -0.26 0.00 -0.08 -0.04 1.64 1.26 1d2qA1 LEU 174 HG -0.38 0.01 -0.15 -0.04 1.64 1.08 1d2qA1 LEU 174 HD13 -0.82 0.01 -0.22 -0.04 0.93 -0.14 1d2qA1 LEU 174 HD23 -0.22 0.00 -0.19 -0.04 0.89 0.44 1d2qA1 VAL 175 H -0.26 0.53 0.29 -0.55 8.24 8.25 1d2qA1 VAL 175 HA -0.10 0.25 0.76 -0.75 4.13 4.29 1d2qA1 VAL 175 HB -1.11 -0.10 0.05 -0.04 2.12 0.92 1d2qA1 VAL 175 HG13 0.00 0.02 -0.23 -0.04 0.97 0.71 1d2qA1 VAL 175 HG23 -0.03 0.02 -0.15 -0.04 0.95 0.75 1d2qA1 ILE 176 H -0.07 0.75 0.23 -0.55 8.25 8.61 1d2qA1 ILE 176 HA -0.15 0.05 0.59 -0.75 4.18 3.91 1d2qA1 ILE 176 HB -0.04 -0.08 0.18 -0.04 1.89 1.91 1d2qA1 ILE 176 HG12 -0.17 0.25 -0.02 -0.04 1.49 1.51 1d2qA1 ILE 176 HG13 -0.28 -0.05 -0.09 -0.04 1.21 0.75 1d2qA1 ILE 176 HG23 -0.01 -0.06 -0.40 -0.04 0.93 0.42 1d2qA1 ILE 176 HD13 -0.57 -0.01 -0.21 -0.04 0.88 0.04 1d2qA1 HIS 177 H 0.06 0.20 0.22 -0.55 8.41 8.35 1d2qA1 HIS 177 HA 0.03 0.14 0.79 -0.75 4.63 4.84 1d2qA1 HIS 177 HB2 0.05 0.14 0.13 -0.04 3.26 3.55 1d2qA1 HIS 177 HB3 0.05 -0.02 -0.05 -0.04 3.20 3.14 1d2qA1 HIS 177 HD2 -0.01 0.02 -0.62 -0.04 6.97 6.32 1d2qA1 HIS 177 HE1 0.13 -0.01 -0.16 -0.04 7.75 7.67 1d2qA1 GLU 178 H 0.19 0.10 0.15 -0.55 8.60 8.50 1d2qA1 GLU 178 HA 0.10 0.13 0.84 -0.75 4.29 4.61 1d2qA1 GLU 178 HB2 0.16 -0.00 0.12 -0.04 2.09 2.33 1d2qA1 GLU 178 HB3 0.10 0.10 -0.12 -0.04 1.99 2.02 1d2qA1 GLU 178 HG2 0.08 0.02 0.01 -0.04 2.34 2.40 1d2qA1 GLU 178 HG3 0.09 -0.00 -0.01 -0.04 2.34 2.38 1d2qA1 LYS 179 H 0.06 0.12 0.16 -0.55 8.42 8.21 1d2qA1 LYS 179 HA 0.11 0.21 0.57 -0.75 4.32 4.45 1d2qA1 LYS 179 HB2 0.04 -0.15 0.18 -0.04 1.87 1.89 1d2qA1 LYS 179 HB3 0.00 -0.01 0.19 -0.04 1.79 1.93 1d2qA1 LYS 179 HG2 -0.04 -0.04 -0.08 -0.04 1.46 1.26 1d2qA1 LYS 179 HG3 0.00 0.22 0.11 -0.04 1.46 1.75 1d2qA1 LYS 179 HD2 0.04 -0.16 0.13 -0.04 1.69 1.66 1d2qA1 LYS 179 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1d2qA1 LYS 179 HE2 0.00 0.00 -0.07 -0.04 2.99 2.89 1d2qA1 LYS 179 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 1d2qA1 GLY 180 H 0.09 0.54 0.36 -0.55 8.43 8.87 1d2qA1 GLY 180 HA2 -0.41 -0.00 0.36 -0.51 4.01 3.45 1d2qA1 GLY 180 HA3 -0.30 0.14 0.55 -0.51 4.01 3.89 1d2qA1 PHE 181 H -0.62 0.18 0.23 -0.55 8.34 7.57 1d2qA1 PHE 181 HA 0.02 0.15 0.62 -0.75 4.62 4.66 1d2qA1 PHE 181 HB2 -0.08 0.06 0.12 -0.04 3.15 3.22 1d2qA1 PHE 181 HB3 -0.03 -0.03 -0.02 -0.04 3.06 2.94 1d2qA1 PHE 181 HD2 -0.02 0.03 -0.05 -0.04 7.28 7.21 1d2qA1 PHE 181 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1d2qA1 PHE 181 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 1d2qA1 TYR 182 H 0.27 0.68 0.43 -0.55 8.29 9.12 1d2qA1 TYR 182 HA -0.02 0.35 1.08 -0.75 4.56 5.22 1d2qA1 TYR 182 HB2 0.04 0.06 0.08 -0.04 3.06 3.20 1d2qA1 TYR 182 HB3 -0.04 -0.07 -0.15 -0.04 2.98 2.68 1d2qA1 TYR 182 HD2 0.02 -0.02 -0.30 -0.04 7.15 6.82 1d2qA1 TYR 182 HE2 0.01 0.04 -0.12 -0.04 6.85 6.73 1d2qA1 TYR 183 H -0.26 0.56 0.26 -0.55 8.29 8.30 1d2qA1 TYR 183 HA -0.05 0.14 0.53 -0.75 4.56 4.44 1d2qA1 TYR 183 HB2 -0.35 -0.03 0.02 -0.04 3.06 2.66 1d2qA1 TYR 183 HB3 -1.51 0.01 0.18 -0.04 2.98 1.62 1d2qA1 TYR 183 HD2 0.15 -0.04 -0.14 -0.04 7.15 7.07 1d2qA1 TYR 183 HE2 0.19 0.01 -0.19 -0.04 6.85 6.82 1d2qA1 ILE 184 H -0.09 0.69 0.33 -0.55 8.25 8.64 1d2qA1 ILE 184 HA -0.09 0.18 0.96 -0.75 4.18 4.48 1d2qA1 ILE 184 HB -0.04 0.03 0.12 -0.04 1.89 1.95 1d2qA1 ILE 184 HG12 -0.12 0.01 -0.05 -0.04 1.49 1.29 1d2qA1 ILE 184 HG13 -0.06 -0.10 -0.17 -0.04 1.21 0.84 1d2qA1 ILE 184 HG23 -0.07 0.03 -0.10 -0.04 0.93 0.75 1d2qA1 ILE 184 HD13 0.04 0.06 -0.03 -0.04 0.88 0.90 1d2qA1 TYR 185 H -0.32 0.53 0.34 -0.55 8.29 8.29 1d2qA1 TYR 185 HA -0.19 0.34 1.05 -0.75 4.56 5.01 1d2qA1 TYR 185 HB2 -0.31 0.00 -0.06 -0.04 3.06 2.65 1d2qA1 TYR 185 HB3 0.06 -0.06 -0.30 -0.04 2.98 2.64 1d2qA1 TYR 185 HD2 0.43 0.05 -0.30 -0.04 7.15 7.29 1d2qA1 TYR 185 HE2 0.48 0.00 -0.17 -0.04 6.85 7.12 1d2qA1 SER 186 H -0.20 0.56 0.36 -0.55 8.46 8.63 1d2qA1 SER 186 HA 0.05 0.12 0.77 -0.75 4.49 4.67 1d2qA1 SER 186 HB2 0.07 0.03 0.01 -0.04 3.95 4.02 1d2qA1 SER 186 HB3 -0.04 -0.02 -0.03 -0.04 3.93 3.79 1d2qA1 GLN 187 H -0.10 0.57 0.27 -0.55 8.47 8.67 1d2qA1 GLN 187 HE21 0.06 0.08 -0.11 -0.04 6.97 6.96 1d2qA1 GLN 187 HE22 0.28 -0.03 -0.07 -0.04 7.69 7.83 1d2qA1 GLN 187 HA 0.01 0.54 1.09 -0.75 4.36 5.25 1d2qA1 GLN 187 HB2 0.11 -0.05 -0.08 -0.04 2.15 2.10 1d2qA1 GLN 187 HB3 -1.50 -0.10 0.10 -0.04 2.02 0.47 1d2qA1 GLN 187 HG2 -0.31 0.28 -0.17 -0.04 2.40 2.16 1d2qA1 GLN 187 HG3 -0.01 -0.08 -0.20 -0.04 2.39 2.07 1d2qA1 THR 188 H 0.08 0.51 0.23 -0.55 8.28 8.55 1d2qA1 THR 188 HA 0.04 0.12 0.93 -0.75 4.39 4.73 1d2qA1 THR 188 HB -0.21 0.03 -0.09 -0.04 4.32 4.01 1d2qA1 THR 188 HG23 0.09 -0.01 -0.18 -0.04 1.22 1.08 1d2qA1 TYR 189 H 0.11 0.22 0.05 -0.55 8.29 8.12 1d2qA1 TYR 189 HA 0.11 0.00 0.65 -0.75 4.56 4.57 1d2qA1 TYR 189 HB2 0.02 0.26 0.04 -0.04 3.06 3.34 1d2qA1 TYR 189 HB3 -0.00 0.11 0.17 -0.04 2.98 3.22 1d2qA1 TYR 189 HD2 0.09 -0.03 -0.10 -0.04 7.15 7.07 1d2qA1 TYR 189 HE2 0.07 -0.07 -0.06 -0.04 6.85 6.74 1d2qA1 PHE 190 H 0.57 0.48 0.14 -0.55 8.34 8.98 1d2qA1 PHE 190 HA -0.03 0.26 0.91 -0.75 4.62 5.01 1d2qA1 PHE 190 HB2 0.19 0.07 0.27 -0.04 3.15 3.64 1d2qA1 PHE 190 HB3 0.06 0.05 0.02 -0.04 3.06 3.16 1d2qA1 PHE 190 HD2 0.06 0.37 0.01 -0.04 7.28 7.69 1d2qA1 PHE 190 HE2 -0.00 0.10 -0.05 -0.04 7.38 7.39 1d2qA1 PHE 190 HZ -0.04 -0.11 -0.22 -0.04 7.32 6.91 1d2qA1 ARG 191 H -0.12 0.44 -0.16 -0.55 8.46 8.07 1d2qA1 ARG 191 HA -0.07 0.33 0.58 -0.75 4.34 4.42 1d2qA1 ARG 191 HB2 -1.02 0.04 -0.21 -0.04 1.90 0.67 1d2qA1 ARG 191 HB3 -0.48 -0.05 -0.15 -0.04 1.80 1.09 1d2qA1 ARG 191 HG2 -0.16 -0.07 -0.04 -0.04 1.67 1.36 1d2qA1 ARG 191 HG3 -0.10 0.01 0.02 -0.04 1.67 1.55 1d2qA1 ARG 191 HD2 -0.03 0.03 0.01 -0.04 3.22 3.18 1d2qA1 ARG 191 HD3 -0.19 0.01 -0.03 -0.04 3.22 2.97 1d2qA1 GLN 205 H -0.17 0.08 0.08 -0.55 8.47 7.91 1d2qA1 GLN 205 HE21 -0.04 0.01 0.02 -0.04 6.97 6.92 1d2qA1 GLN 205 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1d2qA1 GLN 205 HA -0.14 0.13 0.34 -0.75 4.36 3.93 1d2qA1 GLN 205 HB2 -0.09 -0.04 0.12 -0.04 2.15 2.10 1d2qA1 GLN 205 HB3 -0.07 -0.07 0.22 -0.04 2.02 2.07 1d2qA1 GLN 205 HG2 -0.06 0.00 -0.01 -0.04 2.40 2.30 1d2qA1 GLN 205 HG3 -0.07 0.01 0.04 -0.04 2.39 2.33 1d2qA1 MET 206 H -0.30 0.36 0.17 -0.55 8.47 8.14 1d2qA1 MET 206 HA -0.32 0.14 0.86 -0.75 4.52 4.45 1d2qA1 MET 206 HB2 -0.79 -0.10 0.17 -0.04 2.15 1.38 1d2qA1 MET 206 HB3 -2.03 0.08 0.01 -0.04 2.03 0.05 1d2qA1 MET 206 HG2 -0.28 0.76 -0.12 -0.04 2.63 2.94 1d2qA1 MET 206 HG3 -0.41 -0.19 0.08 -0.04 2.56 2.00 1d2qA1 MET 206 HE3 -0.90 -0.05 -0.03 -0.04 2.10 1.07 1d2qA1 VAL 207 H -0.15 0.21 0.27 -0.55 8.24 8.02 1d2qA1 VAL 207 HA -0.24 0.32 1.31 -0.75 4.13 4.77 1d2qA1 VAL 207 HB -0.35 -0.05 0.06 -0.04 2.12 1.73 1d2qA1 VAL 207 HG13 -0.38 0.01 -0.34 -0.04 0.97 0.22 1d2qA1 VAL 207 HG23 -0.10 -0.01 -0.18 -0.04 0.95 0.63 1d2qA1 GLN 208 H -0.18 0.91 0.44 -0.55 8.47 9.09 1d2qA1 GLN 208 HE21 0.02 0.45 -0.02 -0.04 6.97 7.38 1d2qA1 GLN 208 HE22 0.10 -0.13 0.05 -0.04 7.69 7.66 1d2qA1 GLN 208 HA -0.05 0.13 0.94 -0.75 4.36 4.63 1d2qA1 GLN 208 HB2 0.15 0.02 0.09 -0.04 2.15 2.37 1d2qA1 GLN 208 HB3 -0.01 -0.07 0.15 -0.04 2.02 2.05 1d2qA1 GLN 208 HG2 0.01 0.12 -0.03 -0.04 2.40 2.46 1d2qA1 GLN 208 HG3 0.08 -0.04 -0.00 -0.04 2.39 2.38 1d2qA1 TYR 209 H 0.03 0.85 0.48 -0.55 8.29 9.10 1d2qA1 TYR 209 HA -0.09 0.24 1.06 -0.75 4.56 5.01 1d2qA1 TYR 209 HB2 0.17 -0.05 -0.00 -0.04 3.06 3.14 1d2qA1 TYR 209 HB3 -0.15 -0.05 0.03 -0.04 2.98 2.77 1d2qA1 TYR 209 HD2 0.04 0.01 -0.32 -0.04 7.15 6.84 1d2qA1 TYR 209 HE2 0.04 -0.01 -0.19 -0.04 6.85 6.65 1d2qA1 ILE 210 H -0.22 0.43 0.22 -0.55 8.25 8.13 1d2qA1 ILE 210 HA -0.18 0.22 0.95 -0.75 4.18 4.42 1d2qA1 ILE 210 HB -0.22 -0.14 0.14 -0.04 1.89 1.63 1d2qA1 ILE 210 HG12 -0.10 0.25 -0.26 -0.04 1.49 1.34 1d2qA1 ILE 210 HG13 -0.09 -0.04 -0.41 -0.04 1.21 0.63 1d2qA1 ILE 210 HG23 -0.19 0.01 -0.14 -0.04 0.93 0.56 1d2qA1 ILE 210 HD13 -0.05 0.01 -0.20 -0.04 0.88 0.59 1d2qA1 TYR 211 H -0.43 0.61 0.28 -0.55 8.29 8.20 1d2qA1 TYR 211 HA -0.38 0.16 1.01 -0.75 4.56 4.60 1d2qA1 TYR 211 HB2 -2.02 0.03 -0.01 -0.04 3.06 1.02 1d2qA1 TYR 211 HB3 -0.70 0.02 -0.09 -0.04 2.98 2.17 1d2qA1 TYR 211 HD2 -0.27 -0.00 -0.41 -0.04 7.15 6.42 1d2qA1 TYR 211 HE2 -0.18 0.09 -0.08 -0.04 6.85 6.64 1d2qA1 LYS 212 H -0.18 0.54 0.32 -0.55 8.42 8.54 1d2qA1 LYS 212 HA -0.06 0.20 0.98 -0.75 4.32 4.68 1d2qA1 LYS 212 HB2 -0.16 0.01 -0.04 -0.04 1.87 1.63 1d2qA1 LYS 212 HB3 -0.17 0.09 0.11 -0.04 1.79 1.79 1d2qA1 LYS 212 HG2 -0.03 -0.09 -0.38 -0.04 1.46 0.91 1d2qA1 LYS 212 HG3 -0.01 0.02 -0.19 -0.04 1.46 1.25 1d2qA1 LYS 212 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 1d2qA1 LYS 212 HD3 -0.08 0.02 -0.06 -0.04 1.68 1.53 1d2qA1 LYS 212 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1d2qA1 LYS 212 HE3 0.02 -0.09 -0.05 -0.04 2.99 2.83 1d2qA1 TYR 213 H 0.17 1.11 0.38 -0.55 8.29 9.39 1d2qA1 TYR 213 HA 0.09 0.12 0.92 -0.75 4.56 4.93 1d2qA1 TYR 213 HB2 0.13 0.07 0.19 -0.04 3.06 3.40 1d2qA1 TYR 213 HB3 0.09 0.03 0.09 -0.04 2.98 3.15 1d2qA1 TYR 213 HD2 0.27 0.05 -0.14 -0.04 7.15 7.29 1d2qA1 TYR 213 HE2 0.17 0.07 -0.09 -0.04 6.85 6.95 1d2qA1 THR 214 H 0.10 0.24 0.11 -0.55 8.28 8.18 1d2qA1 THR 214 HA 0.10 0.18 0.79 -0.75 4.39 4.70 1d2qA1 THR 214 HB 0.04 0.03 -0.00 -0.04 4.32 4.35 1d2qA1 THR 214 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 1d2qA1 SER 215 H 0.10 0.12 0.04 -0.55 8.46 8.18 1d2qA1 SER 215 HA 0.10 0.15 0.44 -0.75 4.49 4.43 1d2qA1 SER 215 HB2 0.06 0.02 0.15 -0.04 3.95 4.14 1d2qA1 SER 215 HB3 0.07 0.01 0.09 -0.04 3.93 4.06 1d2qA1 TYR 216 H 0.21 0.60 -0.96 -0.55 8.29 7.59 1d2qA1 TYR 216 HA 0.04 0.17 0.77 -0.75 4.56 4.78 1d2qA1 TYR 216 HB2 0.03 -0.00 -0.21 -0.04 3.06 2.83 1d2qA1 TYR 216 HB3 0.02 -0.00 -0.00 -0.04 2.98 2.96 1d2qA1 TYR 216 HD2 0.01 0.05 -0.11 -0.04 7.15 7.06 1d2qA1 TYR 216 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 1d2qA1 PRO 217 HA 0.04 0.04 0.34 -0.51 4.44 4.35 1d2qA1 PRO 217 HB2 -0.26 0.00 0.02 -0.04 2.28 2.01 1d2qA1 PRO 217 HB3 -0.09 0.01 0.07 -0.04 2.02 1.97 1d2qA1 PRO 217 HG2 -0.35 0.03 0.07 -0.04 2.03 1.74 1d2qA1 PRO 217 HG3 -0.13 0.04 0.07 -0.04 2.03 1.97 1d2qA1 PRO 217 HD2 -0.50 0.11 0.22 -0.04 3.68 3.46 1d2qA1 PRO 217 HD3 -0.10 0.16 0.06 -0.04 3.65 3.73 1d2qA1 ASP 218 H 0.28 0.01 -0.38 -0.55 8.40 7.76 1d2qA1 ASP 218 HA 0.10 0.23 1.12 -0.75 4.63 5.33 1d2qA1 ASP 218 HB2 0.28 -0.03 -0.01 -0.04 2.71 2.90 1d2qA1 ASP 218 HB3 0.06 0.10 0.08 -0.04 2.70 2.90 1d2qA1 PRO 219 HA -0.60 0.12 0.58 -0.51 4.44 4.02 1d2qA1 PRO 219 HB2 -0.31 -0.03 -0.11 -0.04 2.28 1.79 1d2qA1 PRO 219 HB3 -0.80 0.01 -0.00 -0.04 2.02 1.19 1d2qA1 PRO 219 HG2 -0.23 0.15 -0.10 -0.04 2.03 1.81 1d2qA1 PRO 219 HG3 -0.17 -0.01 -0.06 -0.04 2.03 1.75 1d2qA1 PRO 219 HD2 -0.04 0.04 0.20 -0.04 3.68 3.84 1d2qA1 PRO 219 HD3 -0.04 0.16 0.19 -0.04 3.65 3.92 1d2qA1 ILE 220 H -0.15 0.68 0.43 -0.55 8.25 8.65 1d2qA1 ILE 220 HA -0.06 0.12 0.83 -0.75 4.18 4.32 1d2qA1 ILE 220 HB -0.11 -0.01 0.24 -0.04 1.89 1.96 1d2qA1 ILE 220 HG12 -0.21 -0.03 0.01 -0.04 1.49 1.22 1d2qA1 ILE 220 HG13 -0.16 0.10 -0.15 -0.04 1.21 0.96 1d2qA1 ILE 220 HG23 -0.11 0.00 -0.14 -0.04 0.93 0.65 1d2qA1 ILE 220 HD13 -0.11 -0.02 0.06 -0.04 0.88 0.77 1d2qA1 LEU 221 H -0.07 0.19 0.16 -0.55 8.37 8.10 1d2qA1 LEU 221 HA -0.86 0.01 0.56 -0.75 4.35 3.31 1d2qA1 LEU 221 HB2 -0.49 0.00 0.06 -0.04 1.64 1.17 1d2qA1 LEU 221 HB3 -0.19 0.01 0.12 -0.04 1.64 1.54 1d2qA1 LEU 221 HG -0.28 0.04 -0.49 -0.04 1.64 0.87 1d2qA1 LEU 221 HD13 -0.65 0.03 -0.04 -0.04 0.93 0.23 1d2qA1 LEU 221 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.61 1d2qA1 LEU 222 H -0.49 0.57 0.45 -0.55 8.37 8.36 1d2qA1 LEU 222 HA -0.21 0.13 0.80 -0.75 4.35 4.32 1d2qA1 LEU 222 HB2 -0.67 0.07 0.16 -0.04 1.64 1.16 1d2qA1 LEU 222 HB3 -1.85 -0.04 -0.02 -0.04 1.64 -0.31 1d2qA1 LEU 222 HG -0.43 0.07 -0.05 -0.04 1.64 1.20 1d2qA1 LEU 222 HD13 -0.71 -0.02 -0.13 -0.04 0.93 0.03 1d2qA1 LEU 222 HD23 -0.30 -0.00 -0.09 -0.04 0.89 0.46 1d2qA1 MET 223 H -0.29 0.28 0.29 -0.55 8.47 8.20 1d2qA1 MET 223 HA 0.00 0.23 0.86 -0.75 4.52 4.86 1d2qA1 MET 223 HB2 -0.07 -0.03 -0.12 -0.04 2.15 1.89 1d2qA1 MET 223 HB3 0.02 -0.01 -0.02 -0.04 2.03 1.99 1d2qA1 MET 223 HG2 0.34 0.12 -0.25 -0.04 2.63 2.80 1d2qA1 MET 223 HG3 -0.13 -0.11 -0.42 -0.04 2.56 1.86 1d2qA1 MET 223 HE3 -0.07 0.00 -0.18 -0.04 2.10 1.81 1d2qA1 LYS 224 H -0.00 0.24 0.10 -0.55 8.42 8.21 1d2qA1 LYS 224 HA -0.03 0.30 0.81 -0.75 4.32 4.65 1d2qA1 LYS 224 HB2 0.18 0.04 0.02 -0.04 1.87 2.07 1d2qA1 LYS 224 HB3 0.07 -0.03 -0.30 -0.04 1.79 1.49 1d2qA1 LYS 224 HG2 0.02 -0.02 0.10 -0.04 1.46 1.51 1d2qA1 LYS 224 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.22 1d2qA1 LYS 224 HD2 0.11 0.00 -0.10 -0.04 1.69 1.66 1d2qA1 LYS 224 HD3 0.03 0.01 -0.07 -0.04 1.68 1.62 1d2qA1 LYS 224 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1d2qA1 LYS 224 HE3 0.06 -0.01 -0.09 -0.04 2.99 2.91 1d2qA1 SER 225 H -0.11 0.76 0.26 -0.55 8.46 8.82 1d2qA1 SER 225 HA -0.02 0.14 0.96 -0.75 4.49 4.82 1d2qA1 SER 225 HB2 -0.00 -0.03 -0.07 -0.04 3.95 3.81 1d2qA1 SER 225 HB3 -0.01 -0.04 0.12 -0.04 3.93 3.96 1d2qA1 ALA 226 H -0.04 0.20 0.16 -0.55 8.40 8.18 1d2qA1 ALA 226 HA -0.14 0.20 1.11 -0.75 4.34 4.75 1d2qA1 ALA 226 HB3 -0.06 0.00 -0.05 -0.04 1.41 1.26 1d2qA1 ARG 227 H -0.17 0.37 0.11 -0.55 8.46 8.22 1d2qA1 ARG 227 HA -0.04 0.12 0.75 -0.75 4.34 4.42 1d2qA1 ARG 227 HB2 -0.20 0.19 0.08 -0.04 1.90 1.93 1d2qA1 ARG 227 HB3 -0.06 -0.04 0.02 -0.04 1.80 1.69 1d2qA1 ARG 227 HG2 0.01 0.01 -0.16 -0.04 1.67 1.49 1d2qA1 ARG 227 HG3 0.13 -0.01 0.02 -0.04 1.67 1.77 1d2qA1 ARG 227 HD2 -0.00 0.02 0.51 -0.04 3.22 3.71 1d2qA1 ARG 227 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1d2qA1 ASN 228 H -0.04 0.29 0.20 -0.55 8.53 8.42 1d2qA1 ASN 228 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.96 1d2qA1 ASN 228 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 1d2qA1 ASN 228 HA -0.18 0.07 0.86 -0.75 4.76 4.75 1d2qA1 ASN 228 HB2 -0.08 0.01 0.12 -0.04 2.88 2.89 1d2qA1 ASN 228 HB3 -0.06 -0.04 -0.09 -0.04 2.79 2.56 1d2qA1 SER 229 H -0.22 0.10 0.13 -0.55 8.46 7.92 1d2qA1 SER 229 HA -0.14 0.10 0.49 -0.75 4.49 4.19 1d2qA1 SER 229 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 1d2qA1 SER 229 HB3 -0.38 0.02 0.06 -0.04 3.93 3.59 1d2qA1 CYS 230 H 0.16 0.06 0.08 -0.55 8.50 8.24 1d2qA1 CYS 230 HA 0.05 0.16 0.30 -0.75 4.58 4.33 1d2qA1 CYS 230 HB2 0.08 -0.00 0.17 -0.04 2.97 3.18 1d2qA1 CYS 230 HB3 0.03 0.01 0.14 -0.04 2.97 3.12 1d2qA1 TYR 237 H -0.28 0.22 0.15 -0.55 8.29 7.84 1d2qA1 TYR 237 HA -0.02 -0.05 0.19 -0.75 4.56 3.93 1d2qA1 TYR 237 HB2 0.01 -0.10 0.10 -0.04 3.06 3.03 1d2qA1 TYR 237 HB3 -0.00 -0.00 0.06 -0.04 2.98 3.00 1d2qA1 TYR 237 HD2 0.02 -0.00 -0.17 -0.04 7.15 6.96 1d2qA1 TYR 237 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 1d2qA1 GLY 238 H 0.27 0.16 0.09 -0.55 8.43 8.42 1d2qA1 GLY 238 HA2 0.14 0.16 0.74 -0.51 4.01 4.54 1d2qA1 GLY 238 HA3 0.32 0.05 0.16 -0.51 4.01 4.02 1d2qA1 LEU 239 H -0.06 0.22 0.06 -0.55 8.37 8.05 1d2qA1 LEU 239 HA 0.27 0.20 0.89 -0.75 4.35 4.96 1d2qA1 LEU 239 HB2 0.02 0.01 0.20 -0.04 1.64 1.83 1d2qA1 LEU 239 HB3 0.22 0.01 0.07 -0.04 1.64 1.90 1d2qA1 LEU 239 HG 0.28 -0.05 -0.19 -0.04 1.64 1.64 1d2qA1 LEU 239 HD13 0.16 0.01 -0.03 -0.04 0.93 1.02 1d2qA1 LEU 239 HD23 0.23 0.11 -0.26 -0.04 0.89 0.92 1d2qA1 TYR 240 H 0.42 0.72 0.11 -0.55 8.29 8.99 1d2qA1 TYR 240 HA 0.15 0.19 1.00 -0.75 4.56 5.15 1d2qA1 TYR 240 HB2 0.14 0.04 0.14 -0.04 3.06 3.34 1d2qA1 TYR 240 HB3 0.01 0.06 0.09 -0.04 2.98 3.10 1d2qA1 TYR 240 HD2 0.05 0.02 -0.20 -0.04 7.15 6.97 1d2qA1 TYR 240 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1d2qA1 SER 241 H 0.21 0.11 0.02 -0.55 8.46 8.25 1d2qA1 SER 241 HA 0.40 0.06 0.61 -0.75 4.49 4.81 1d2qA1 SER 241 HB2 0.07 0.00 -0.08 -0.04 3.95 3.91 1d2qA1 SER 241 HB3 -0.01 0.07 0.04 -0.04 3.93 3.99 1d2qA1 ILE 242 H 0.22 0.20 0.07 -0.55 8.25 8.19 1d2qA1 ILE 242 HA 0.16 0.15 0.89 -0.75 4.18 4.64 1d2qA1 ILE 242 HB 0.27 -0.00 0.17 -0.04 1.89 2.29 1d2qA1 ILE 242 HG12 0.09 -0.01 -0.08 -0.04 1.49 1.45 1d2qA1 ILE 242 HG13 0.23 0.08 -0.74 -0.04 1.21 0.73 1d2qA1 ILE 242 HG23 0.08 0.00 -0.17 -0.04 0.93 0.80 1d2qA1 ILE 242 HD13 -0.10 -0.01 -0.07 -0.04 0.88 0.65 1d2qA1 TYR 243 H 0.23 0.19 0.13 -0.55 8.29 8.30 1d2qA1 TYR 243 HA 0.13 0.46 1.18 -0.75 4.56 5.57 1d2qA1 TYR 243 HB2 0.14 -0.02 -0.05 -0.04 3.06 3.09 1d2qA1 TYR 243 HB3 0.12 -0.02 0.06 -0.04 2.98 3.10 1d2qA1 TYR 243 HD2 0.28 -0.00 -0.35 -0.04 7.15 7.03 1d2qA1 TYR 243 HE2 0.25 -0.02 -0.20 -0.04 6.85 6.85 1d2qA1 GLN 244 H -0.55 0.40 0.29 -0.55 8.47 8.07 1d2qA1 GLN 244 HE21 -0.05 0.03 -0.35 -0.04 6.97 6.55 1d2qA1 GLN 244 HE22 -0.05 0.03 -0.42 -0.04 7.69 7.21 1d2qA1 GLN 244 HA 0.13 0.07 0.59 -0.75 4.36 4.39 1d2qA1 GLN 244 HB2 0.03 0.02 0.07 -0.04 2.15 2.24 1d2qA1 GLN 244 HB3 0.02 0.04 -0.33 -0.04 2.02 1.71 1d2qA1 GLN 244 HG2 -0.07 0.03 -0.07 -0.04 2.40 2.25 1d2qA1 GLN 244 HG3 -0.05 0.03 -0.39 -0.04 2.39 1.94 1d2qA1 GLY 245 H 0.10 0.24 0.22 -0.55 8.43 8.44 1d2qA1 GLY 245 HA2 -0.12 0.36 0.95 -0.51 4.01 4.69 1d2qA1 GLY 245 HA3 -0.11 -0.07 0.33 -0.51 4.01 3.65 1d2qA1 GLY 246 H -0.58 0.48 0.25 -0.55 8.43 8.03 1d2qA1 GLY 246 HA2 -0.08 -0.03 0.44 -0.51 4.01 3.83 1d2qA1 GLY 246 HA3 -0.04 0.13 0.43 -0.51 4.01 4.02 1d2qA1 ILE 247 H -0.14 0.11 0.17 -0.55 8.25 7.85 1d2qA1 ILE 247 HA 0.00 0.17 0.55 -0.75 4.18 4.15 1d2qA1 ILE 247 HB -0.18 0.01 0.06 -0.04 1.89 1.74 1d2qA1 ILE 247 HG12 0.11 0.00 -0.05 -0.04 1.49 1.51 1d2qA1 ILE 247 HG13 0.08 -0.07 0.08 -0.04 1.21 1.27 1d2qA1 ILE 247 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.68 1d2qA1 ILE 247 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 1d2qA1 PHE 248 H 0.16 0.47 0.40 -0.55 8.34 8.82 1d2qA1 PHE 248 HA 0.01 0.11 0.78 -0.75 4.62 4.76 1d2qA1 PHE 248 HB2 0.00 0.03 0.06 -0.04 3.15 3.20 1d2qA1 PHE 248 HB3 0.01 0.04 -0.05 -0.04 3.06 3.02 1d2qA1 PHE 248 HD2 -0.06 0.07 -0.10 -0.04 7.28 7.14 1d2qA1 PHE 248 HE2 -0.08 0.00 -0.09 -0.04 7.38 7.17 1d2qA1 PHE 248 HZ -0.07 0.14 -0.18 -0.04 7.32 7.17 1d2qA1 GLU 249 H 0.21 0.17 0.15 -0.55 8.60 8.58 1d2qA1 GLU 249 HA 0.34 0.11 0.68 -0.75 4.29 4.66 1d2qA1 GLU 249 HB2 0.29 -0.02 0.07 -0.04 2.09 2.38 1d2qA1 GLU 249 HB3 0.17 0.02 0.10 -0.04 1.99 2.24 1d2qA1 GLU 249 HG2 0.13 0.00 -0.17 -0.04 2.34 2.26 1d2qA1 GLU 249 HG3 0.16 0.01 -0.08 -0.04 2.34 2.38 1d2qA1 LEU 250 H 0.23 0.55 0.34 -0.55 8.37 8.95 1d2qA1 LEU 250 HA 0.10 0.16 0.93 -0.75 4.35 4.79 1d2qA1 LEU 250 HB2 0.17 0.05 0.04 -0.04 1.64 1.85 1d2qA1 LEU 250 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 1d2qA1 LEU 250 HG 0.19 -0.01 -0.52 -0.04 1.64 1.26 1d2qA1 LEU 250 HD13 -0.20 0.00 -0.12 -0.04 0.93 0.57 1d2qA1 LEU 250 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.74 1d2qA1 LYS 251 H 0.06 0.17 0.13 -0.55 8.42 8.22 1d2qA1 LYS 251 HA 0.06 0.12 0.87 -0.75 4.32 4.61 1d2qA1 LYS 251 HB2 0.05 0.00 -0.00 -0.04 1.87 1.88 1d2qA1 LYS 251 HB3 0.04 0.06 0.02 -0.04 1.79 1.88 1d2qA1 LYS 251 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 1d2qA1 LYS 251 HG3 0.06 -0.04 -0.28 -0.04 1.46 1.15 1d2qA1 LYS 251 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 1d2qA1 LYS 251 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 1d2qA1 LYS 251 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.92 1d2qA1 LYS 251 HE3 0.04 0.01 -0.05 -0.04 2.99 2.96 1d2qA1 GLU 252 H 0.05 0.08 0.05 -0.55 8.60 8.24 1d2qA1 GLU 252 HA 0.06 0.04 0.03 -0.75 4.29 3.67 1d2qA1 GLU 252 HB2 0.04 -0.03 0.10 -0.04 2.09 2.17 1d2qA1 GLU 252 HB3 0.03 -0.06 0.13 -0.04 1.99 2.06 1d2qA1 GLU 252 HG2 0.02 -0.04 -0.15 -0.04 2.34 2.13 1d2qA1 GLU 252 HG3 0.04 0.10 0.07 -0.04 2.34 2.51 1d2qA1 ASN 253 H 0.05 0.58 0.24 -0.55 8.53 8.85 1d2qA1 ASN 253 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 1d2qA1 ASN 253 HD22 0.01 -0.06 -0.08 -0.04 7.74 7.57 1d2qA1 ASN 253 HA 0.04 0.03 0.33 -0.75 4.76 4.41 1d2qA1 ASN 253 HB2 0.04 0.33 0.46 -0.04 2.88 3.67 1d2qA1 ASN 253 HB3 0.04 -0.06 0.17 -0.04 2.79 2.89 1d2qA1 ASP 254 H 0.02 0.36 0.05 -0.55 8.40 8.29 1d2qA1 ASP 254 HA 0.06 0.21 0.60 -0.75 4.63 4.75 1d2qA1 ASP 254 HB2 -0.00 0.00 0.16 -0.04 2.71 2.82 1d2qA1 ASP 254 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 1d2qA1 ARG 255 H 0.11 0.60 0.37 -0.55 8.46 8.99 1d2qA1 ARG 255 HA 0.03 0.32 0.98 -0.75 4.34 4.91 1d2qA1 ARG 255 HB2 0.19 -0.04 0.12 -0.04 1.90 2.14 1d2qA1 ARG 255 HB3 0.13 -0.01 -0.12 -0.04 1.80 1.75 1d2qA1 ARG 255 HG2 0.03 -0.06 -0.17 -0.04 1.67 1.43 1d2qA1 ARG 255 HG3 0.05 0.12 -0.35 -0.04 1.67 1.44 1d2qA1 ARG 255 HD2 0.01 -0.05 -0.08 -0.04 3.22 3.06 1d2qA1 ARG 255 HD3 0.04 0.10 -0.02 -0.04 3.22 3.29 1d2qA1 ILE 256 H 0.08 0.55 0.28 -0.55 8.25 8.60 1d2qA1 ILE 256 HA 0.04 0.24 1.14 -0.75 4.18 4.85 1d2qA1 ILE 256 HB 0.06 0.06 0.06 -0.04 1.89 2.03 1d2qA1 ILE 256 HG12 -0.01 0.21 0.23 -0.04 1.49 1.88 1d2qA1 ILE 256 HG13 0.13 -0.07 -0.03 -0.04 1.21 1.21 1d2qA1 ILE 256 HG23 -0.08 -0.02 -0.13 -0.04 0.93 0.65 1d2qA1 ILE 256 HD13 -0.19 -0.02 -0.11 -0.04 0.88 0.52 1d2qA1 PHE 257 H -0.20 0.63 0.28 -0.55 8.34 8.50 1d2qA1 PHE 257 HA -0.07 0.11 0.73 -0.75 4.62 4.65 1d2qA1 PHE 257 HB2 0.07 0.18 0.14 -0.04 3.15 3.49 1d2qA1 PHE 257 HB3 0.12 -0.00 -0.25 -0.04 3.06 2.89 1d2qA1 PHE 257 HD2 0.17 0.10 -0.47 -0.04 7.28 7.04 1d2qA1 PHE 257 HE2 0.15 0.01 -0.23 -0.04 7.38 7.27 1d2qA1 PHE 257 HZ -0.35 0.01 -0.14 -0.04 7.32 6.80 1d2qA1 VAL 258 H -0.04 0.25 0.24 -0.55 8.24 8.15 1d2qA1 VAL 258 HA -0.08 0.23 1.00 -0.75 4.13 4.52 1d2qA1 VAL 258 HB 0.09 -0.04 0.12 -0.04 2.12 2.26 1d2qA1 VAL 258 HG13 0.07 0.04 -0.11 -0.04 0.97 0.93 1d2qA1 VAL 258 HG23 -0.82 0.00 -0.01 -0.04 0.95 0.07 1d2qA1 SER 259 H 0.19 0.63 0.23 -0.55 8.46 8.97 1d2qA1 SER 259 HA 0.24 0.17 0.77 -0.75 4.49 4.91 1d2qA1 SER 259 HB2 0.59 -0.02 -0.30 -0.04 3.95 4.17 1d2qA1 SER 259 HB3 0.57 -0.11 -0.11 -0.04 3.93 4.23 1d2qA1 VAL 260 H 0.16 0.53 0.18 -0.55 8.24 8.57 1d2qA1 VAL 260 HA 0.13 0.35 1.04 -0.75 4.13 4.89 1d2qA1 VAL 260 HB 0.19 0.09 -0.04 -0.04 2.12 2.32 1d2qA1 VAL 260 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.72 1d2qA1 VAL 260 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.67 1d2qA1 THR 261 H 0.15 0.52 0.32 -0.55 8.28 8.73 1d2qA1 THR 261 HA 0.13 0.02 0.94 -0.75 4.39 4.72 1d2qA1 THR 261 HB 0.06 0.02 0.28 -0.04 4.32 4.64 1d2qA1 THR 261 HG23 0.18 0.06 0.17 -0.04 1.22 1.59 1d2qA1 ASN 262 H 0.08 0.16 -7.94 -0.55 8.53 0.28 1d2qA1 ASN 262 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 1d2qA1 ASN 262 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 1d2qA1 ASN 262 HA 0.13 0.26 0.52 -0.75 4.76 4.92 1d2qA1 ASN 262 HB2 0.03 -0.02 0.34 -0.04 2.88 3.19 1d2qA1 ASN 262 HB3 0.03 -0.10 0.24 -0.04 2.79 2.93 1d2qA1 GLU 263 H 0.10 0.32 -1.36 -0.55 8.60 7.11 1d2qA1 GLU 263 HA -0.06 -0.04 0.34 -0.75 4.29 3.78 1d2qA1 HIS 264 H 0.11 0.23 0.19 -0.55 8.41 8.39 1d2qA1 HIS 264 HA 0.03 -0.15 0.36 -0.75 4.63 4.11 1d2qA1 HIS 264 HB2 -0.03 0.48 -47.41 -0.04 3.26 -43.74 1d2qA1 HIS 264 HB3 0.03 -0.05 0.06 -0.04 3.20 3.19 1d2qA1 HIS 264 HD2 -0.12 -0.03 -0.19 -0.04 6.97 6.58 1d2qA1 HIS 264 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.63 1d2qA1 LEU 265 H 0.10 -0.04 0.09 -0.55 8.37 7.98 1d2qA1 LEU 265 HA 0.01 0.01 0.42 -0.75 4.35 4.03 1d2qA1 ILE 266 H -0.09 0.02 0.28 -0.55 8.25 7.91 1d2qA1 ILE 266 HA -0.29 0.21 1.08 -0.75 4.18 4.43 1d2qA1 ILE 266 HB -0.21 -0.06 0.06 -0.04 1.89 1.65 1d2qA1 ILE 266 HG12 -0.55 0.21 -0.37 -0.04 1.49 0.73 1d2qA1 ILE 266 HG13 -0.39 -0.09 -0.20 -0.04 1.21 0.49 1d2qA1 ILE 266 HG23 -0.25 -0.03 -0.32 -0.04 0.93 0.29 1d2qA1 ILE 266 HD13 -1.39 -0.01 -0.31 -0.04 0.88 -0.87 1d2qA1 ASP 267 H -0.22 0.73 0.23 -0.55 8.40 8.59 1d2qA1 ASP 267 HA -0.08 0.08 0.77 -0.75 4.63 4.66 1d2qA1 ASP 267 HB2 -0.20 0.03 -0.00 -0.04 2.71 2.49 1d2qA1 ASP 267 HB3 -0.24 0.05 0.08 -0.04 2.70 2.55 1d2qA1 MET 268 H -0.03 0.18 0.04 -0.55 8.47 8.11 1d2qA1 MET 268 HA 0.02 0.19 0.37 -0.75 4.52 4.35 1d2qA1 MET 268 HB2 -0.02 -0.09 -0.17 -0.04 2.15 1.82 1d2qA1 MET 268 HB3 -0.00 -0.04 -0.53 -0.04 2.03 1.42 1d2qA1 MET 268 HG2 -0.13 0.04 -0.12 -0.04 2.63 2.38 1d2qA1 MET 268 HG3 -0.15 0.07 -0.06 -0.04 2.56 2.38 1d2qA1 MET 268 HE3 -0.54 -0.01 -0.11 -0.04 2.10 1.41 1d2qA1 ASP 269 H 0.12 0.25 -0.72 -0.55 8.40 7.50 1d2qA1 ASP 269 HA 0.10 0.06 0.46 -0.75 4.63 4.50 1d2qA1 ASP 269 HB2 0.18 0.06 0.14 -0.04 2.71 3.05 1d2qA1 ASP 269 HB3 0.06 -0.11 0.06 -0.04 2.70 2.66 1d2qA1 HIS 270 H 0.21 0.10 0.35 -0.55 8.41 8.53 1d2qA1 HIS 270 HA 0.26 0.17 0.48 -0.75 4.63 4.79 1d2qA1 HIS 270 HB2 0.18 -0.01 0.17 -0.04 3.26 3.56 1d2qA1 HIS 270 HB3 0.13 -0.00 0.24 -0.04 3.20 3.52 1d2qA1 HIS 270 HD2 0.06 -0.01 0.10 -0.04 6.97 7.08 1d2qA1 HIS 270 HE1 -0.01 -0.03 -0.12 -0.04 7.75 7.55 1d2qA1 GLU 271 H -0.12 -0.12 -0.73 -0.55 8.60 7.07 1d2qA1 GLU 271 HA 0.26 0.23 0.73 -0.75 4.29 4.76 1d2qA1 GLU 271 HB2 -0.08 -0.06 -0.05 -0.04 2.09 1.86 1d2qA1 GLU 271 HB3 0.05 0.02 0.01 -0.04 1.99 2.03 1d2qA1 GLU 271 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1d2qA1 GLU 271 HG3 -0.33 0.07 -0.21 -0.04 2.34 1.84 1d2qA1 ALA 272 H 0.12 0.19 -0.11 -0.55 8.40 8.06 1d2qA1 ALA 272 HA 0.03 0.18 0.84 -0.75 4.34 4.63 1d2qA1 ALA 272 HB3 0.06 -0.04 0.07 -0.04 1.41 1.47 1d2qA1 SER 273 H 0.20 0.57 -0.05 -0.55 8.46 8.63 1d2qA1 SER 273 HA -0.12 0.46 0.96 -0.75 4.49 5.04 1d2qA1 SER 273 HB2 0.20 -0.07 0.06 -0.04 3.95 4.10 1d2qA1 SER 273 HB3 0.21 0.01 0.08 -0.04 3.93 4.19 1d2qA1 PHE 274 H -0.60 0.35 0.27 -0.55 8.34 7.80 1d2qA1 PHE 274 HA -0.05 0.21 0.96 -0.75 4.62 4.98 1d2qA1 PHE 274 HB2 -0.45 -0.05 -0.01 -0.04 3.15 2.60 1d2qA1 PHE 274 HB3 0.04 0.12 -0.06 -0.04 3.06 3.11 1d2qA1 PHE 274 HD2 0.31 0.04 -0.34 -0.04 7.28 7.26 1d2qA1 PHE 274 HE2 0.39 0.09 -0.16 -0.04 7.38 7.67 1d2qA1 PHE 274 HZ 0.25 -0.02 -0.11 -0.04 7.32 7.40 1d2qA1 PHE 275 H -0.46 0.59 0.31 -0.55 8.34 8.23 1d2qA1 PHE 275 HA -0.46 0.17 0.92 -0.75 4.62 4.50 1d2qA1 PHE 275 HB2 -1.10 0.04 -0.14 -0.04 3.15 1.92 1d2qA1 PHE 275 HB3 -1.72 -0.03 0.03 -0.04 3.06 1.29 1d2qA1 PHE 275 HD2 -0.58 0.05 0.04 -0.04 7.28 6.75 1d2qA1 PHE 275 HE2 -0.14 0.01 -0.07 -0.04 7.38 7.13 1d2qA1 PHE 275 HZ -0.11 -0.02 -0.34 -0.04 7.32 6.82 1d2qA1 GLY 276 H -0.79 0.58 0.37 -0.55 8.43 8.04 1d2qA1 GLY 276 HA2 -0.70 0.02 0.53 -0.51 4.01 3.34 1d2qA1 GLY 276 HA3 -0.42 0.09 0.57 -0.51 4.01 3.73 1d2qA1 ALA 277 H -0.07 0.72 0.45 -0.55 8.40 8.95 1d2qA1 ALA 277 HA 0.13 0.33 0.58 -0.75 4.34 4.62 1d2qA1 ALA 277 HB3 -0.18 0.02 -0.10 -0.04 1.41 1.10 1d2qA1 PHE 278 H 0.03 0.27 0.17 -0.55 8.34 8.26 1d2qA1 PHE 278 HA 0.24 0.11 0.59 -0.75 4.62 4.81 1d2qA1 PHE 278 HB2 0.13 0.14 0.19 -0.04 3.15 3.58 1d2qA1 PHE 278 HB3 0.17 -0.01 0.07 -0.04 3.06 3.25 1d2qA1 PHE 278 HD2 0.23 0.07 -0.25 -0.04 7.28 7.30 1d2qA1 PHE 278 HE2 0.17 -0.00 -0.08 -0.04 7.38 7.43 1d2qA1 PHE 278 HZ -0.35 -0.01 -0.06 -0.04 7.32 6.85 1d2qA1 LEU 279 H 0.24 0.44 0.24 -0.55 8.37 8.74 1d2qA1 LEU 279 HA -0.61 0.26 0.68 -0.75 4.35 3.93 1d2qA1 LEU 279 HB2 -0.10 -0.02 0.16 -0.04 1.64 1.64 1d2qA1 LEU 279 HB3 -0.04 -0.05 0.12 -0.04 1.64 1.63 1d2qA1 LEU 279 HG -0.20 0.01 -0.08 -0.04 1.64 1.33 1d2qA1 LEU 279 HD13 -0.98 0.10 -0.09 -0.04 0.93 -0.08 1d2qA1 LEU 279 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1d2qA1 VAL 280 H -0.12 0.72 0.39 -0.55 8.24 8.67 1d2qA1 VAL 280 HA 0.11 0.18 0.94 -0.75 4.13 4.60 1d2qA1 VAL 280 HB 0.08 -0.03 0.04 -0.04 2.12 2.18 1d2qA1 VAL 280 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.83 1d2qA1 VAL 280 HG23 0.13 -0.00 -0.19 -0.04 0.95 0.84 1d2qA1 GLY 281 H 0.07 0.20 0.06 -0.55 8.43 8.22 1d2qA1 GLY 281 HA2 0.12 0.16 0.45 -0.51 4.01 4.23 1d2qA1 GLY 281 HA3 0.04 0.09 0.15 -0.51 4.01 3.78