============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 21 1.000 21.450 6.043 49.521 -99.200 -91.000 TRP 29 1.040 8.929 18.387 48.176 -99.200 -91.000 TRP6 29 1.020 7.984 17.571 50.191 -99.200 -91.000 PHE 50 1.000 16.909 5.342 47.388 -99.200 -91.000 HIS 58 0.900 6.674 4.924 55.690 -99.200 -91.000 HIS 62 0.900 12.537 11.635 69.786 -99.200 -91.000 TYR 69 0.840 10.811 17.205 55.405 -99.200 -91.000 HIS 96 0.900 32.871 27.442 65.274 -99.200 -91.000 HIS 99 0.900 30.242 29.086 70.764 -99.200 -91.000 PHE 100 1.000 29.964 23.804 69.813 -99.200 -91.000 TYR 108 0.840 24.775 20.482 71.266 -99.200 -91.000 TYR 118 0.840 10.685 7.159 67.956 -99.200 -91.000 PHE 124 1.000 13.494 0.723 63.233 -99.200 -91.000 HIS 126 0.900 22.633 5.357 63.732 -99.200 -91.000 PHE 147 1.000 18.094 7.722 61.138 -99.200 -91.000 HIS 157 0.900 22.135 -11.540 67.921 -99.200 -91.000 TYR 158 0.840 21.883 -7.582 60.841 -99.200 -91.000 PHE 163 1.000 37.430 -2.216 60.784 -99.200 -91.000 TRP 165 1.040 32.948 6.343 66.333 -99.200 -91.000 TRP6 165 1.020 34.650 6.762 64.715 -99.200 -91.000 PHE 176 1.000 27.332 -4.774 64.002 -99.200 -91.000 HIS 178 0.900 17.824 -2.027 71.054 -99.200 -91.000 TRP 183 1.040 32.241 0.217 72.444 -99.200 -91.000 TRP6 183 1.020 33.429 -0.938 74.105 -99.200 -91.000 PHE 185 1.000 25.090 8.390 74.527 -99.200 -91.000 TRP 190 1.040 37.463 9.961 74.397 -99.200 -91.000 TRP6 190 1.020 38.673 10.292 72.396 -99.200 -91.000 PHE 193 1.000 31.292 16.214 77.507 -99.200 -91.000 TYR 195 0.840 36.184 20.853 73.560 -99.200 -91.000 TRP 200 1.040 40.248 3.051 70.194 -99.200 -91.000 TRP6 200 1.020 41.708 2.640 72.002 -99.200 -91.000 HIS 210 0.900 46.440 -7.457 71.713 -99.200 -91.000 TYR 230 0.840 36.839 8.737 81.692 -99.200 -91.000 TRP 237 1.040 33.359 3.379 75.865 -99.200 -91.000 TRP6 237 1.020 34.776 5.131 76.530 -99.200 -91.000 HIS 239 0.900 34.741 -8.246 77.371 -99.200 -91.000 PHE 247 1.000 21.314 4.331 73.471 -99.200 -91.000 PHE 253 1.000 23.247 5.908 85.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4dA1 LEU 117 HA 0.07 -0.07 0.17 -0.75 4.35 3.77 1u4dA1 LEU 117 HB2 0.07 -0.05 0.03 -0.04 1.64 1.65 1u4dA1 LEU 117 HB3 0.12 -0.03 -0.10 -0.04 1.64 1.59 1u4dA1 LEU 117 HG 0.10 0.05 -0.04 -0.04 1.64 1.71 1u4dA1 LEU 117 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1u4dA1 LEU 117 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.85 1u4dA1 THR 118 H 0.16 0.11 0.08 -0.55 8.28 8.08 1u4dA1 THR 118 HA 0.11 0.39 0.63 -0.75 4.39 4.77 1u4dA1 THR 118 HB 0.22 -0.10 0.08 -0.04 4.32 4.48 1u4dA1 THR 118 HG23 0.05 -0.01 -0.27 -0.04 1.22 0.95 1u4dA1 CYS 119 H 0.06 0.53 0.24 -0.55 8.50 8.78 1u4dA1 CYS 119 HA 0.08 0.11 0.79 -0.75 4.58 4.80 1u4dA1 CYS 119 HB2 0.07 -0.06 -0.09 -0.04 2.97 2.85 1u4dA1 CYS 119 HB3 0.14 0.22 -0.03 -0.04 2.97 3.26 1u4dA1 LEU 120 H 0.04 0.12 0.18 -0.55 8.37 8.18 1u4dA1 LEU 120 HA 0.00 0.27 0.92 -0.75 4.35 4.79 1u4dA1 LEU 120 HB2 0.04 -0.04 0.13 -0.04 1.64 1.73 1u4dA1 LEU 120 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 1u4dA1 LEU 120 HG 0.02 0.01 0.06 -0.04 1.64 1.68 1u4dA1 LEU 120 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 1u4dA1 LEU 120 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1u4dA1 ILE 121 H -0.02 0.77 0.28 -0.55 8.25 8.73 1u4dA1 ILE 121 HA 0.12 0.14 0.81 -0.75 4.18 4.50 1u4dA1 ILE 121 HB -0.15 -0.04 -0.25 -0.04 1.89 1.41 1u4dA1 ILE 121 HG12 0.07 0.05 -0.16 -0.04 1.49 1.42 1u4dA1 ILE 121 HG13 -0.14 -0.03 -0.61 -0.04 1.21 0.39 1u4dA1 ILE 121 HG23 0.02 0.03 -0.25 -0.04 0.93 0.69 1u4dA1 ILE 121 HD13 -1.26 -0.01 -0.29 -0.04 0.88 -0.72 1u4dA1 GLY 122 H 0.11 0.17 0.09 -0.55 8.43 8.25 1u4dA1 GLY 122 HA2 0.03 0.11 0.68 -0.51 4.01 4.32 1u4dA1 GLY 122 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 1u4dA1 GLU 123 H 0.02 0.16 0.15 -0.55 8.60 8.38 1u4dA1 GLU 123 HA 0.03 0.13 0.36 -0.75 4.29 4.06 1u4dA1 GLU 123 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 1u4dA1 GLU 123 HB3 0.01 -0.02 0.14 -0.04 1.99 2.08 1u4dA1 GLU 123 HG2 0.02 -0.14 -0.07 -0.04 2.34 2.10 1u4dA1 GLU 123 HG3 0.02 0.05 -0.24 -0.04 2.34 2.13 1u4dA1 LYS 124 H 0.04 -0.01 -0.29 -0.55 8.42 7.61 1u4dA1 LYS 124 HA 0.04 0.09 0.30 -0.75 4.32 3.99 1u4dA1 LYS 124 HB2 0.04 -0.05 0.00 -0.04 1.87 1.83 1u4dA1 LYS 124 HB3 0.03 0.05 -0.01 -0.04 1.79 1.82 1u4dA1 LYS 124 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1u4dA1 LYS 124 HG3 0.02 -0.07 0.03 -0.04 1.46 1.41 1u4dA1 LYS 124 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1u4dA1 LYS 124 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1u4dA1 LYS 124 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1u4dA1 LYS 124 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1u4dA1 ASP 125 H 0.10 0.33 -0.41 -0.55 8.40 7.87 1u4dA1 ASP 125 HA 0.09 0.19 0.78 -0.75 4.63 4.93 1u4dA1 ASP 125 HB2 0.24 -0.01 0.10 -0.04 2.71 2.99 1u4dA1 ASP 125 HB3 0.18 0.03 0.25 -0.04 2.70 3.12 1u4dA1 LEU 126 H 0.09 0.53 -0.43 -0.55 8.37 8.02 1u4dA1 LEU 126 HA 0.17 0.27 0.98 -0.75 4.35 5.02 1u4dA1 LEU 126 HB2 0.08 -0.05 -0.28 -0.04 1.64 1.35 1u4dA1 LEU 126 HB3 0.05 0.03 0.05 -0.04 1.64 1.73 1u4dA1 LEU 126 HG 0.05 -0.01 -0.34 -0.04 1.64 1.31 1u4dA1 LEU 126 HD13 0.04 0.03 -0.22 -0.04 0.93 0.74 1u4dA1 LEU 126 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.59 1u4dA1 ARG 127 H 0.09 0.41 0.19 -0.55 8.46 8.60 1u4dA1 ARG 127 HA 0.04 0.14 0.86 -0.75 4.34 4.63 1u4dA1 ARG 127 HB2 0.06 -0.02 0.11 -0.04 1.90 2.01 1u4dA1 ARG 127 HB3 0.04 0.02 -0.09 -0.04 1.80 1.73 1u4dA1 ARG 127 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 1u4dA1 ARG 127 HG3 0.04 0.05 -0.09 -0.04 1.67 1.63 1u4dA1 ARG 127 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 1u4dA1 ARG 127 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.16 1u4dA1 LEU 128 H 0.03 0.17 0.15 -0.55 8.37 8.18 1u4dA1 LEU 128 HA 0.04 0.16 0.74 -0.75 4.35 4.53 1u4dA1 LEU 128 HB2 0.02 -0.03 0.08 -0.04 1.64 1.68 1u4dA1 LEU 128 HB3 0.02 0.07 -0.00 -0.04 1.64 1.68 1u4dA1 LEU 128 HG 0.03 -0.02 -0.30 -0.04 1.64 1.31 1u4dA1 LEU 128 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1u4dA1 LEU 128 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1u4dA1 LEU 129 H 0.03 0.85 0.21 -0.55 8.37 8.91 1u4dA1 LEU 129 HA 0.02 0.17 0.83 -0.75 4.35 4.62 1u4dA1 LEU 129 HB2 0.03 0.02 -0.00 -0.04 1.64 1.64 1u4dA1 LEU 129 HB3 0.02 -0.12 0.16 -0.04 1.64 1.65 1u4dA1 LEU 129 HG 0.03 -0.01 -0.68 -0.04 1.64 0.94 1u4dA1 LEU 129 HD13 0.03 -0.00 -0.22 -0.04 0.93 0.70 1u4dA1 LEU 129 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 1u4dA1 GLU 130 H 0.02 0.07 0.13 -0.55 8.60 8.27 1u4dA1 GLU 130 HA 0.01 0.00 0.41 -0.75 4.29 3.96 1u4dA1 GLU 130 HB2 0.01 0.27 0.03 -0.04 2.09 2.35 1u4dA1 GLU 130 HB3 0.01 -0.01 0.15 -0.04 1.99 2.10 1u4dA1 GLU 130 HG2 0.01 -0.03 0.12 -0.04 2.34 2.41 1u4dA1 GLU 130 HG3 0.02 -0.12 0.09 -0.04 2.34 2.28 1u4dA1 LYS 131 H 0.01 0.07 0.22 -0.55 8.42 8.16 1u4dA1 LYS 131 HA 0.00 0.12 0.77 -0.75 4.32 4.45 1u4dA1 LYS 131 HB2 0.00 -0.02 0.16 -0.04 1.87 1.97 1u4dA1 LYS 131 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 1u4dA1 LYS 131 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1u4dA1 LYS 131 HG3 0.00 0.03 0.10 -0.04 1.46 1.56 1u4dA1 LYS 131 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1u4dA1 LYS 131 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1u4dA1 LYS 131 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1u4dA1 LYS 131 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1u4dA1 LEU 132 H -0.01 0.73 0.52 -0.55 8.37 9.07 1u4dA1 LEU 132 HA -0.01 0.18 0.90 -0.75 4.35 4.66 1u4dA1 LEU 132 HB2 -0.01 0.07 -0.18 -0.04 1.64 1.47 1u4dA1 LEU 132 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 1u4dA1 LEU 132 HG 0.00 -0.06 -0.25 -0.04 1.64 1.29 1u4dA1 LEU 132 HD13 -0.00 0.00 -0.17 -0.04 0.93 0.72 1u4dA1 LEU 132 HD23 0.00 0.04 0.01 -0.04 0.89 0.89 1u4dA1 GLY 133 H -0.02 0.21 0.36 -0.55 8.43 8.43 1u4dA1 GLY 133 HA2 -0.03 0.07 0.40 -0.51 4.01 3.94 1u4dA1 GLY 133 HA3 -0.04 0.10 0.44 -0.51 4.01 4.00 1u4dA1 ASP 134 H -0.06 0.25 0.18 -0.55 8.40 8.23 1u4dA1 ASP 134 HA -0.06 0.20 0.93 -0.75 4.63 4.95 1u4dA1 ASP 134 HB2 -0.04 -0.05 0.01 -0.04 2.71 2.59 1u4dA1 ASP 134 HB3 -0.06 0.05 -0.08 -0.04 2.70 2.57 1u4dA1 GLY 135 H -0.11 0.51 0.22 -0.55 8.43 8.50 1u4dA1 GLY 135 HA2 -0.17 0.17 0.66 -0.51 4.01 4.16 1u4dA1 GLY 135 HA3 -0.23 -0.01 0.31 -0.51 4.01 3.57 1u4dA1 SER 136 H -0.24 0.12 0.10 -0.55 8.46 7.89 1u4dA1 SER 136 HA -0.12 0.09 0.36 -0.75 4.49 4.06 1u4dA1 SER 136 HB2 -0.18 0.08 -0.04 -0.04 3.95 3.77 1u4dA1 SER 136 HB3 -0.11 0.10 0.07 -0.04 3.93 3.95 1u4dA1 PHE 137 H -0.74 -0.03 -0.24 -0.55 8.34 6.78 1u4dA1 PHE 137 HA 0.00 0.30 1.10 -0.75 4.62 5.27 1u4dA1 PHE 137 HB2 0.04 0.02 0.16 -0.04 3.15 3.33 1u4dA1 PHE 137 HB3 0.03 0.03 -0.06 -0.04 3.06 3.02 1u4dA1 PHE 137 HD2 0.06 -0.01 -0.25 -0.04 7.28 7.05 1u4dA1 PHE 137 HE2 0.07 0.07 -0.20 -0.04 7.38 7.28 1u4dA1 PHE 137 HZ -0.11 0.03 -0.08 -0.04 7.32 7.11 1u4dA1 GLY 138 H -0.10 0.28 0.05 -0.55 8.43 8.11 1u4dA1 GLY 138 HA2 0.04 0.09 0.25 -0.51 4.01 3.88 1u4dA1 GLY 138 HA3 0.11 0.01 0.70 -0.51 4.01 4.33 1u4dA1 VAL 139 H 0.03 0.13 0.20 -0.55 8.24 8.06 1u4dA1 VAL 139 HA -0.01 0.14 0.57 -0.75 4.13 4.08 1u4dA1 VAL 139 HB 0.02 -0.00 0.03 -0.04 2.12 2.13 1u4dA1 VAL 139 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 1u4dA1 VAL 139 HG23 0.02 0.01 0.11 -0.04 0.95 1.05 1u4dA1 VAL 140 H -0.02 0.36 0.32 -0.55 8.24 8.35 1u4dA1 VAL 140 HA -0.01 0.36 0.89 -0.75 4.13 4.62 1u4dA1 VAL 140 HB -0.04 -0.15 -0.03 -0.04 2.12 1.85 1u4dA1 VAL 140 HG13 -0.04 0.02 -0.28 -0.04 0.97 0.63 1u4dA1 VAL 140 HG23 -0.08 0.01 -0.33 -0.04 0.95 0.50 1u4dA1 ARG 141 H 0.01 0.71 0.28 -0.55 8.46 8.91 1u4dA1 ARG 141 HA 0.01 0.21 1.05 -0.75 4.34 4.86 1u4dA1 ARG 141 HB2 0.02 -0.04 0.02 -0.04 1.90 1.86 1u4dA1 ARG 141 HB3 0.02 0.22 0.01 -0.04 1.80 2.01 1u4dA1 ARG 141 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 1u4dA1 ARG 141 HG3 0.01 -0.22 -0.36 -0.04 1.67 1.06 1u4dA1 ARG 141 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.05 1u4dA1 ARG 141 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.08 1u4dA1 ARG 142 H 0.01 0.50 0.14 -0.55 8.46 8.56 1u4dA1 ARG 142 HA 0.03 0.20 0.92 -0.75 4.34 4.73 1u4dA1 ARG 142 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 1u4dA1 ARG 142 HB3 0.02 -0.15 0.05 -0.04 1.80 1.68 1u4dA1 ARG 142 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 1u4dA1 ARG 142 HG3 0.04 0.15 0.23 -0.04 1.67 2.04 1u4dA1 ARG 142 HD2 0.02 0.01 0.00 -0.04 3.22 3.22 1u4dA1 ARG 142 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1u4dA1 GLY 143 H 0.06 0.57 0.33 -0.55 8.43 8.84 1u4dA1 GLY 143 HA2 0.05 0.16 0.78 -0.51 4.01 4.49 1u4dA1 GLY 143 HA3 0.07 -0.00 0.17 -0.51 4.01 3.73 1u4dA1 GLU 144 H 0.09 0.68 0.30 -0.55 8.60 9.12 1u4dA1 GLU 144 HA 0.12 0.24 0.78 -0.75 4.29 4.67 1u4dA1 GLU 144 HB2 0.07 -0.05 0.09 -0.04 2.09 2.16 1u4dA1 GLU 144 HB3 0.06 -0.01 -0.06 -0.04 1.99 1.94 1u4dA1 GLU 144 HG2 0.06 0.08 -0.06 -0.04 2.34 2.37 1u4dA1 GLU 144 HG3 0.05 -0.03 -0.31 -0.04 2.34 2.00 1u4dA1 TRP 145 H 0.22 0.54 0.22 -0.55 7.97 8.41 1u4dA1 TRP 145 HA 0.02 0.35 1.02 -0.75 4.62 5.25 1u4dA1 TRP 145 HB2 0.04 -0.02 -0.16 -0.04 3.23 3.06 1u4dA1 TRP 145 HB3 -0.00 -0.04 0.06 -0.04 3.23 3.21 1u4dA1 TRP 145 HD1 0.01 0.28 -0.05 -0.04 7.22 7.42 1u4dA1 TRP 145 HE1 0.01 -0.01 -0.13 -0.04 10.20 10.02 1u4dA1 TRP 145 HE3 -0.17 -0.01 -0.13 -0.04 7.59 7.24 1u4dA1 TRP 145 HZ2 -0.00 0.02 -0.06 -0.04 7.44 7.35 1u4dA1 TRP 145 HZ3 -0.43 0.04 -0.07 -0.04 7.13 6.62 1u4dA1 TRP 145 HH2 -0.04 0.08 -0.05 -0.04 7.19 7.13 1u4dA1 ASP 146 H 0.15 0.65 0.18 -0.55 8.40 8.84 1u4dA1 ASP 146 HA -0.22 0.08 0.74 -0.75 4.63 4.47 1u4dA1 ASP 146 HB2 0.01 -0.03 0.22 -0.04 2.71 2.86 1u4dA1 ASP 146 HB3 -0.09 0.03 -0.00 -0.04 2.70 2.59 1u4dA1 ALA 147 H -0.71 0.48 0.18 -0.55 8.40 7.81 1u4dA1 ALA 147 HA -1.59 0.12 0.43 -0.75 4.34 2.54 1u4dA1 ALA 147 HB3 -1.16 0.00 0.09 -0.04 1.41 0.30 1u4dA1 PRO 148 HA -0.10 0.11 0.37 -0.51 4.44 4.31 1u4dA1 PRO 148 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.22 1u4dA1 PRO 148 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 1u4dA1 PRO 148 HG2 -0.09 -0.04 0.09 -0.04 2.03 1.95 1u4dA1 PRO 148 HG3 0.06 0.09 0.07 -0.04 2.03 2.21 1u4dA1 PRO 148 HD2 -0.50 0.09 0.22 -0.04 3.68 3.45 1u4dA1 PRO 148 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 1u4dA1 SER 149 H -0.20 0.10 -0.19 -0.55 8.46 7.63 1u4dA1 SER 149 HA -0.09 0.07 0.42 -0.75 4.49 4.14 1u4dA1 SER 149 HB2 -0.11 0.03 -0.00 -0.04 3.95 3.82 1u4dA1 SER 149 HB3 -0.13 0.03 0.06 -0.04 3.93 3.85 1u4dA1 GLY 150 H -0.19 0.48 -0.49 -0.55 8.43 7.69 1u4dA1 GLY 150 HA2 -0.10 0.04 0.21 -0.51 4.01 3.64 1u4dA1 GLY 150 HA3 -0.08 0.12 0.65 -0.51 4.01 4.19 1u4dA1 LYS 151 H -0.19 0.02 -0.12 -0.55 8.42 7.57 1u4dA1 LYS 151 HA -0.10 0.19 0.87 -0.75 4.32 4.53 1u4dA1 LYS 151 HB2 -0.14 -0.04 -0.05 -0.04 1.87 1.59 1u4dA1 LYS 151 HB3 -0.09 0.03 0.00 -0.04 1.79 1.69 1u4dA1 LYS 151 HG2 -0.07 0.05 -0.08 -0.04 1.46 1.32 1u4dA1 LYS 151 HG3 -0.09 0.02 -0.34 -0.04 1.46 1.02 1u4dA1 LYS 151 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.48 1u4dA1 LYS 151 HD3 -0.05 -0.00 -0.04 -0.04 1.68 1.54 1u4dA1 LYS 151 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 1u4dA1 LYS 151 HE3 -0.05 0.04 -0.08 -0.04 2.99 2.86 1u4dA1 THR 152 H -0.08 0.16 0.13 -0.55 8.28 7.95 1u4dA1 THR 152 HA -0.13 0.30 0.88 -0.75 4.39 4.69 1u4dA1 THR 152 HB -0.04 -0.03 0.15 -0.04 4.32 4.36 1u4dA1 THR 152 HG23 0.01 -0.01 -0.22 -0.04 1.22 0.96 1u4dA1 VAL 153 H -0.05 0.63 0.36 -0.55 8.24 8.62 1u4dA1 VAL 153 HA -0.00 0.10 0.63 -0.75 4.13 4.11 1u4dA1 VAL 153 HB 0.13 -0.03 0.08 -0.04 2.12 2.26 1u4dA1 VAL 153 HG13 0.03 0.05 -0.11 -0.04 0.97 0.90 1u4dA1 VAL 153 HG23 -0.24 0.02 -0.09 -0.04 0.95 0.60 1u4dA1 SER 154 H 0.07 0.13 0.20 -0.55 8.46 8.31 1u4dA1 SER 154 HA 0.10 0.19 0.86 -0.75 4.49 4.89 1u4dA1 SER 154 HB2 0.07 -0.03 0.22 -0.04 3.95 4.17 1u4dA1 SER 154 HB3 0.08 0.02 0.02 -0.04 3.93 4.00 1u4dA1 VAL 155 H 0.12 0.48 0.25 -0.55 8.24 8.54 1u4dA1 VAL 155 HA 0.19 0.15 0.93 -0.75 4.13 4.65 1u4dA1 VAL 155 HB 0.14 0.12 -0.07 -0.04 2.12 2.27 1u4dA1 VAL 155 HG13 0.43 -0.00 -0.42 -0.04 0.97 0.93 1u4dA1 VAL 155 HG23 0.14 -0.01 -0.44 -0.04 0.95 0.60 1u4dA1 ALA 156 H 0.03 0.69 0.09 -0.55 8.40 8.67 1u4dA1 ALA 156 HA 0.02 0.23 0.91 -0.75 4.34 4.74 1u4dA1 ALA 156 HB3 -0.02 -0.02 -0.08 -0.04 1.41 1.25 1u4dA1 VAL 157 H 0.01 0.84 0.23 -0.55 8.24 8.77 1u4dA1 VAL 157 HA 0.01 0.33 1.10 -0.75 4.13 4.81 1u4dA1 VAL 157 HB 0.02 -0.04 -0.05 -0.04 2.12 2.02 1u4dA1 VAL 157 HG13 0.03 -0.00 -0.33 -0.04 0.97 0.62 1u4dA1 VAL 157 HG23 0.02 -0.00 -0.40 -0.04 0.95 0.53 1u4dA1 LYS 158 H 0.05 0.67 0.32 -0.55 8.42 8.91 1u4dA1 LYS 158 HA 0.02 0.29 0.89 -0.75 4.32 4.76 1u4dA1 LYS 158 HB2 -0.04 0.01 -0.03 -0.04 1.87 1.77 1u4dA1 LYS 158 HB3 0.08 -0.05 0.12 -0.04 1.79 1.90 1u4dA1 LYS 158 HG2 -0.36 -0.08 -0.15 -0.04 1.46 0.82 1u4dA1 LYS 158 HG3 -0.13 0.14 -0.09 -0.04 1.46 1.34 1u4dA1 LYS 158 HD2 -0.19 0.02 -0.12 -0.04 1.69 1.36 1u4dA1 LYS 158 HD3 -0.16 0.05 -0.08 -0.04 1.68 1.44 1u4dA1 LYS 158 HE2 -0.60 0.06 -0.07 -0.04 2.99 2.33 1u4dA1 LYS 158 HE3 -0.50 -0.16 -0.08 -0.04 2.99 2.21 1u4dA1 CYS 159 H 0.11 0.47 0.08 -0.55 8.50 8.60 1u4dA1 CYS 159 HA 0.18 0.39 0.72 -0.75 4.58 5.12 1u4dA1 CYS 159 HB2 0.07 -0.12 0.09 -0.04 2.97 2.97 1u4dA1 CYS 159 HB3 0.05 0.10 0.01 -0.04 2.97 3.08 1u4dA1 PRO 168 HA -0.02 0.05 0.28 -0.51 4.44 4.23 1u4dA1 PRO 168 HB2 -0.01 0.05 0.01 -0.04 2.28 2.30 1u4dA1 PRO 168 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1u4dA1 PRO 168 HG2 -0.00 -0.04 0.14 -0.04 2.03 2.08 1u4dA1 PRO 168 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 1u4dA1 PRO 168 HD2 -0.01 -0.13 0.17 -0.04 3.68 3.67 1u4dA1 PRO 168 HD3 -0.02 0.11 0.10 -0.04 3.65 3.80 1u4dA1 GLU 169 H -0.00 0.21 0.18 -0.55 8.60 8.44 1u4dA1 GLU 169 HA 0.00 0.17 0.73 -0.75 4.29 4.44 1u4dA1 GLU 169 HB2 0.01 0.07 -0.01 -0.04 2.09 2.12 1u4dA1 GLU 169 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 1u4dA1 GLU 169 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1u4dA1 GLU 169 HG3 0.00 -0.03 0.13 -0.04 2.34 2.40 1u4dA1 ALA 170 H -0.01 0.12 0.07 -0.55 8.40 8.04 1u4dA1 ALA 170 HA 0.02 0.17 0.62 -0.75 4.34 4.40 1u4dA1 ALA 170 HB3 -0.02 0.04 0.27 -0.04 1.41 1.66 1u4dA1 MET 171 H -0.04 0.08 -0.40 -0.55 8.47 7.57 1u4dA1 MET 171 HA -0.11 0.10 0.32 -0.75 4.52 4.08 1u4dA1 MET 171 HB2 -0.09 0.01 0.02 -0.04 2.15 2.05 1u4dA1 MET 171 HB3 -0.04 0.16 0.05 -0.04 2.03 2.16 1u4dA1 MET 171 HG2 -0.05 0.02 -0.02 -0.04 2.63 2.54 1u4dA1 MET 171 HG3 -0.02 0.03 -0.31 -0.04 2.56 2.22 1u4dA1 MET 171 HE3 -0.04 0.01 -0.03 -0.04 2.10 2.00 1u4dA1 ASP 172 H -0.01 0.28 -0.16 -0.55 8.40 7.97 1u4dA1 ASP 172 HA 0.01 0.05 0.48 -0.75 4.63 4.43 1u4dA1 ASP 172 HB2 0.01 0.07 0.17 -0.04 2.71 2.92 1u4dA1 ASP 172 HB3 0.01 0.03 -0.01 -0.04 2.70 2.70 1u4dA1 ASP 173 H 0.02 0.20 -0.60 -0.55 8.40 7.47 1u4dA1 ASP 173 HA 0.04 0.10 0.35 -0.75 4.63 4.36 1u4dA1 ASP 173 HB2 0.07 0.02 0.17 -0.04 2.71 2.93 1u4dA1 ASP 173 HB3 0.14 -0.02 -0.03 -0.04 2.70 2.75 1u4dA1 PHE 174 H 0.03 0.44 -0.18 -0.55 8.34 8.08 1u4dA1 PHE 174 HA -0.27 -0.02 0.40 -0.75 4.62 3.98 1u4dA1 PHE 174 HB2 -0.69 0.06 0.08 -0.04 3.15 2.57 1u4dA1 PHE 174 HB3 -0.26 0.11 0.13 -0.04 3.06 3.00 1u4dA1 PHE 174 HD2 -0.92 0.01 -0.16 -0.04 7.28 6.17 1u4dA1 PHE 174 HE2 -0.06 0.02 -0.20 -0.04 7.38 7.10 1u4dA1 PHE 174 HZ -0.05 0.06 -0.30 -0.04 7.32 6.99 1u4dA1 ILE 175 H 0.10 0.48 -0.26 -0.55 8.25 8.01 1u4dA1 ILE 175 HA -0.05 0.00 0.35 -0.75 4.18 3.73 1u4dA1 ILE 175 HB 0.04 0.10 0.11 -0.04 1.89 2.10 1u4dA1 ILE 175 HG12 0.08 -0.02 -0.02 -0.04 1.49 1.49 1u4dA1 ILE 175 HG13 0.27 -0.07 -0.05 -0.04 1.21 1.31 1u4dA1 ILE 175 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.76 1u4dA1 ILE 175 HD13 0.04 0.04 -0.06 -0.04 0.88 0.86 1u4dA1 ARG 176 H 0.00 0.49 -0.18 -0.55 8.46 8.22 1u4dA1 ARG 176 HA -0.01 -0.00 0.37 -0.75 4.34 3.94 1u4dA1 ARG 176 HB2 -0.00 0.07 0.14 -0.04 1.90 2.08 1u4dA1 ARG 176 HB3 -0.01 0.04 0.02 -0.04 1.80 1.80 1u4dA1 ARG 176 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 1u4dA1 ARG 176 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 1u4dA1 ARG 176 HD2 0.01 -0.05 -0.11 -0.04 3.22 3.03 1u4dA1 ARG 176 HD3 0.01 0.01 -0.06 -0.04 3.22 3.13 1u4dA1 GLU 177 H -0.02 0.45 -0.25 -0.55 8.60 8.23 1u4dA1 GLU 177 HA -0.04 0.13 0.40 -0.75 4.29 4.03 1u4dA1 GLU 177 HB2 0.05 0.06 0.04 -0.04 2.09 2.20 1u4dA1 GLU 177 HB3 0.04 0.10 0.11 -0.04 1.99 2.21 1u4dA1 GLU 177 HG2 -0.02 0.01 -0.30 -0.04 2.34 1.99 1u4dA1 GLU 177 HG3 0.01 -0.01 -0.21 -0.04 2.34 2.10 1u4dA1 VAL 178 H -0.22 0.57 -0.03 -0.55 8.24 8.01 1u4dA1 VAL 178 HA -0.13 -0.02 0.44 -0.75 4.13 3.66 1u4dA1 VAL 178 HB -0.19 0.09 0.12 -0.04 2.12 2.10 1u4dA1 VAL 178 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 1u4dA1 VAL 178 HG23 -0.54 0.03 -0.02 -0.04 0.95 0.38 1u4dA1 ASN 179 H -0.07 0.69 -0.15 -0.55 8.53 8.46 1u4dA1 ASN 179 HA 0.00 -0.03 0.38 -0.75 4.76 4.36 1u4dA1 ASN 179 HB2 -0.01 0.17 0.16 -0.04 2.88 3.16 1u4dA1 ASN 179 HB3 0.02 -0.06 -0.00 -0.04 2.79 2.71 1u4dA1 ASN 179 HD21 -0.01 -0.10 -0.07 -0.04 7.03 6.80 1u4dA1 ASN 179 HD22 -0.00 -0.02 -0.11 -0.04 7.74 7.56 1u4dA1 ALA 180 H -0.05 0.55 -0.13 -0.55 8.40 8.22 1u4dA1 ALA 180 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 1u4dA1 ALA 180 HB3 -0.16 0.00 0.05 -0.04 1.41 1.26 1u4dA1 MET 181 H -0.13 0.56 -0.12 -0.55 8.47 8.23 1u4dA1 MET 181 HA -0.40 0.00 0.47 -0.75 4.52 3.83 1u4dA1 MET 181 HB2 -0.08 0.14 0.15 -0.04 2.15 2.31 1u4dA1 MET 181 HB3 -0.09 -0.07 -0.00 -0.04 2.03 1.83 1u4dA1 MET 181 HG2 -0.13 -0.01 0.01 -0.04 2.63 2.45 1u4dA1 MET 181 HG3 -0.01 0.07 0.02 -0.04 2.56 2.60 1u4dA1 MET 181 HE3 0.12 -0.01 -0.19 -0.04 2.10 1.98 1u4dA1 HIS 182 H 0.03 0.44 -0.25 -0.55 8.41 8.09 1u4dA1 HIS 182 HA -0.04 0.03 0.33 -0.75 4.63 4.19 1u4dA1 HIS 182 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.21 1u4dA1 HIS 182 HB3 -0.02 0.12 0.16 -0.04 3.20 3.41 1u4dA1 HIS 182 HD2 0.01 -0.01 -0.11 -0.04 6.97 6.82 1u4dA1 HIS 182 HE1 0.02 -0.07 -0.02 -0.04 7.75 7.64 1u4dA1 SER 183 H 0.04 0.30 -0.11 -0.55 8.46 8.15 1u4dA1 SER 183 HA -0.08 -0.04 0.42 -0.75 4.49 4.04 1u4dA1 SER 183 HB2 0.12 -0.00 -0.06 -0.04 3.95 3.97 1u4dA1 SER 183 HB3 0.14 -0.09 0.09 -0.04 3.93 4.03 1u4dA1 LEU 184 H -0.14 0.39 -0.63 -0.55 8.37 7.45 1u4dA1 LEU 184 HA 0.12 -0.04 0.07 -0.75 4.35 3.75 1u4dA1 LEU 184 HB2 -0.27 0.22 0.15 -0.04 1.64 1.70 1u4dA1 LEU 184 HB3 -0.17 -0.09 -0.16 -0.04 1.64 1.18 1u4dA1 LEU 184 HG -0.08 -0.11 -0.10 -0.04 1.64 1.31 1u4dA1 LEU 184 HD13 -0.45 0.06 -0.10 -0.04 0.93 0.40 1u4dA1 LEU 184 HD23 -0.86 -0.01 -0.09 -0.04 0.89 -0.11 1u4dA1 ASP 185 H 0.15 0.11 0.04 -0.55 8.40 8.16 1u4dA1 ASP 185 HA -0.08 0.13 0.70 -0.75 4.63 4.63 1u4dA1 ASP 185 HB2 -0.02 0.20 -0.13 -0.04 2.71 2.73 1u4dA1 ASP 185 HB3 0.03 -0.03 0.11 -0.04 2.70 2.77 1u4dA1 HIS 186 H -0.15 0.36 0.09 -0.55 8.41 8.16 1u4dA1 HIS 186 HA -0.31 0.14 0.70 -0.75 4.63 4.41 1u4dA1 HIS 186 HB2 -1.46 0.10 -0.17 -0.04 3.26 1.69 1u4dA1 HIS 186 HB3 -0.43 -0.02 -0.04 -0.04 3.20 2.66 1u4dA1 HIS 186 HD2 -0.20 0.09 0.07 -0.04 6.97 6.88 1u4dA1 HIS 186 HE1 -0.02 0.04 -0.12 -0.04 7.75 7.61 1u4dA1 ARG 187 H -0.80 0.17 0.13 -0.55 8.46 7.41 1u4dA1 ARG 187 HA -0.11 0.15 0.36 -0.75 4.34 3.98 1u4dA1 ARG 187 HB2 -0.10 0.02 0.13 -0.04 1.90 1.90 1u4dA1 ARG 187 HB3 -0.25 -0.00 0.14 -0.04 1.80 1.65 1u4dA1 ARG 187 HG2 -0.22 -0.04 -0.05 -0.04 1.67 1.33 1u4dA1 ARG 187 HG3 -0.06 0.02 -0.13 -0.04 1.67 1.46 1u4dA1 ARG 187 HD2 -0.13 0.00 0.03 -0.04 3.22 3.08 1u4dA1 ARG 187 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.12 1u4dA1 ASN 188 H 0.50 0.03 -0.39 -0.55 8.53 8.12 1u4dA1 ASN 188 HA 0.06 0.31 0.97 -0.75 4.76 5.34 1u4dA1 ASN 188 HB2 0.18 -0.09 0.14 -0.04 2.88 3.07 1u4dA1 ASN 188 HB3 0.08 0.01 0.22 -0.04 2.79 3.06 1u4dA1 ASN 188 HD21 0.06 -0.07 -0.00 -0.04 7.03 6.98 1u4dA1 ASN 188 HD22 0.05 0.41 0.12 -0.04 7.74 8.29 1u4dA1 LEU 189 H 0.05 0.53 -0.31 -0.55 8.37 8.10 1u4dA1 LEU 189 HA 0.16 0.15 0.77 -0.75 4.35 4.67 1u4dA1 LEU 189 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.60 1u4dA1 LEU 189 HB3 0.14 0.11 -0.02 -0.04 1.64 1.83 1u4dA1 LEU 189 HG 0.00 -0.20 -0.33 -0.04 1.64 1.07 1u4dA1 LEU 189 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.73 1u4dA1 LEU 189 HD23 0.14 0.07 -0.01 -0.04 0.89 1.05 1u4dA1 ILE 190 H 0.13 0.55 0.12 -0.55 8.25 8.50 1u4dA1 ILE 190 HA -0.02 -0.02 0.42 -0.75 4.18 3.80 1u4dA1 ILE 190 HB 0.03 -0.03 0.16 -0.04 1.89 2.00 1u4dA1 ILE 190 HG12 -0.04 0.04 -0.27 -0.04 1.49 1.18 1u4dA1 ILE 190 HG13 -0.09 -0.08 -0.13 -0.04 1.21 0.86 1u4dA1 ILE 190 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.68 1u4dA1 ILE 190 HD13 -0.05 0.03 -0.17 -0.04 0.88 0.65 1u4dA1 ARG 191 H -0.11 0.03 0.22 -0.55 8.46 8.05 1u4dA1 ARG 191 HA -0.07 0.24 0.61 -0.75 4.34 4.36 1u4dA1 ARG 191 HB2 -0.21 -0.16 0.11 -0.04 1.90 1.60 1u4dA1 ARG 191 HB3 -0.06 0.19 -0.03 -0.04 1.80 1.86 1u4dA1 ARG 191 HG2 -0.03 0.08 0.04 -0.04 1.67 1.71 1u4dA1 ARG 191 HG3 -0.04 0.13 0.05 -0.04 1.67 1.77 1u4dA1 ARG 191 HD2 0.02 -0.09 0.03 -0.04 3.22 3.13 1u4dA1 ARG 191 HD3 0.07 0.04 -0.00 -0.04 3.22 3.29 1u4dA1 LEU 192 H -0.08 0.34 0.15 -0.55 8.37 8.24 1u4dA1 LEU 192 HA -0.13 0.02 0.83 -0.75 4.35 4.32 1u4dA1 LEU 192 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.58 1u4dA1 LEU 192 HB3 -0.02 0.11 0.05 -0.04 1.64 1.73 1u4dA1 LEU 192 HG -0.06 -0.07 -0.03 -0.04 1.64 1.44 1u4dA1 LEU 192 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.74 1u4dA1 LEU 192 HD23 -0.07 -0.07 0.03 -0.04 0.89 0.74 1u4dA1 TYR 193 H -0.15 0.39 0.36 -0.55 8.29 8.35 1u4dA1 TYR 193 HA 0.01 0.25 0.80 -0.75 4.56 4.86 1u4dA1 TYR 193 HB2 -0.28 0.03 -0.04 -0.04 3.06 2.73 1u4dA1 TYR 193 HB3 -0.25 -0.07 -0.07 -0.04 2.98 2.55 1u4dA1 TYR 193 HD2 0.08 0.08 -0.20 -0.04 7.15 7.07 1u4dA1 TYR 193 HE2 0.11 0.05 -0.06 -0.04 6.85 6.91 1u4dA1 GLY 194 H -0.11 0.43 0.26 -0.55 8.43 8.47 1u4dA1 GLY 194 HA2 -0.06 0.11 0.40 -0.51 4.01 3.94 1u4dA1 GLY 194 HA3 -0.25 0.00 0.39 -0.51 4.01 3.65 1u4dA1 VAL 195 H -0.08 0.58 0.33 -0.55 8.24 8.52 1u4dA1 VAL 195 HA -0.00 0.23 1.10 -0.75 4.13 4.71 1u4dA1 VAL 195 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1u4dA1 VAL 195 HG13 0.18 -0.01 -0.27 -0.04 0.97 0.83 1u4dA1 VAL 195 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 1u4dA1 VAL 196 H 0.04 0.64 0.28 -0.55 8.24 8.65 1u4dA1 VAL 196 HA -0.00 0.27 0.96 -0.75 4.13 4.60 1u4dA1 VAL 196 HB 0.00 -0.00 0.19 -0.04 2.12 2.26 1u4dA1 VAL 196 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1u4dA1 VAL 196 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 1u4dA1 LEU 197 H 0.00 0.19 0.08 -0.55 8.37 8.10 1u4dA1 LEU 197 HA -0.05 0.16 0.68 -0.75 4.35 4.39 1u4dA1 LEU 197 HB2 -0.00 -0.00 0.04 -0.04 1.64 1.64 1u4dA1 LEU 197 HB3 -0.02 0.01 0.14 -0.04 1.64 1.73 1u4dA1 LEU 197 HG 0.03 0.00 -0.15 -0.04 1.64 1.48 1u4dA1 LEU 197 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1u4dA1 LEU 197 HD23 0.07 0.02 -0.10 -0.04 0.89 0.83 1u4dA1 THR 198 H -0.02 0.05 -0.25 -0.55 8.28 7.51 1u4dA1 THR 198 HA -0.03 0.15 0.76 -0.75 4.39 4.51 1u4dA1 THR 198 HB -0.02 0.14 -0.02 -0.04 4.32 4.38 1u4dA1 THR 198 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 1u4dA1 PRO 199 HA -0.10 -0.12 0.23 -0.51 4.44 3.94 1u4dA1 PRO 199 HB2 -0.05 0.02 0.04 -0.04 2.28 2.25 1u4dA1 PRO 199 HB3 -0.08 -0.01 0.10 -0.04 2.02 1.99 1u4dA1 PRO 199 HG2 -0.05 0.01 0.09 -0.04 2.03 2.03 1u4dA1 PRO 199 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 1u4dA1 PRO 199 HD2 -0.04 0.04 0.19 -0.04 3.68 3.84 1u4dA1 PRO 199 HD3 -0.06 0.36 0.28 -0.04 3.65 4.19 1u4dA1 PRO 200 HA -0.11 -0.07 0.41 -0.51 4.44 4.17 1u4dA1 PRO 200 HB2 -0.05 0.13 -0.00 -0.04 2.28 2.31 1u4dA1 PRO 200 HB3 -0.05 -0.04 0.11 -0.04 2.02 2.00 1u4dA1 PRO 200 HG2 -0.02 0.05 0.10 -0.04 2.03 2.12 1u4dA1 PRO 200 HG3 -0.02 -0.02 0.09 -0.04 2.03 2.04 1u4dA1 PRO 200 HD2 -0.02 0.12 0.38 -0.04 3.68 4.11 1u4dA1 PRO 200 HD3 -0.03 0.03 0.15 -0.04 3.65 3.76 1u4dA1 MET 201 H -0.24 0.00 0.08 -0.55 8.47 7.77 1u4dA1 MET 201 HA -0.14 0.23 0.12 -0.75 4.52 3.98 1u4dA1 MET 201 HB2 -1.05 -0.02 -0.03 -0.04 2.15 1.01 1u4dA1 MET 201 HB3 -0.51 0.07 0.09 -0.04 2.03 1.64 1u4dA1 MET 201 HG2 -0.25 -0.04 -0.14 -0.04 2.63 2.15 1u4dA1 MET 201 HG3 -0.46 -0.05 0.05 -0.04 2.56 2.06 1u4dA1 MET 201 HE3 -0.12 -0.00 -0.01 -0.04 2.10 1.92 1u4dA1 LYS 202 H 0.06 0.41 0.28 -0.55 8.42 8.62 1u4dA1 LYS 202 HA 0.19 0.35 0.93 -0.75 4.32 5.04 1u4dA1 LYS 202 HB2 0.03 -0.10 -0.01 -0.04 1.87 1.75 1u4dA1 LYS 202 HB3 0.05 -0.04 -0.22 -0.04 1.79 1.54 1u4dA1 LYS 202 HG2 0.05 -0.08 -0.27 -0.04 1.46 1.11 1u4dA1 LYS 202 HG3 0.02 0.28 -0.56 -0.04 1.46 1.16 1u4dA1 LYS 202 HD2 0.01 -0.02 -0.13 -0.04 1.69 1.50 1u4dA1 LYS 202 HD3 0.02 -0.06 -0.18 -0.04 1.68 1.41 1u4dA1 LYS 202 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.82 1u4dA1 LYS 202 HE3 0.01 -0.06 -0.13 -0.04 2.99 2.78 1u4dA1 MET 203 H 0.25 0.67 0.33 -0.55 8.47 9.17 1u4dA1 MET 203 HA 0.03 0.21 0.98 -0.75 4.52 4.99 1u4dA1 MET 203 HB2 0.10 -0.09 0.22 -0.04 2.15 2.34 1u4dA1 MET 203 HB3 -0.02 0.04 -0.02 -0.04 2.03 1.99 1u4dA1 MET 203 HG2 -0.26 0.06 -0.00 -0.04 2.63 2.38 1u4dA1 MET 203 HG3 0.07 -0.01 -0.05 -0.04 2.56 2.53 1u4dA1 MET 203 HE3 -0.08 0.03 -0.14 -0.04 2.10 1.87 1u4dA1 VAL 204 H -0.08 0.66 0.17 -0.55 8.24 8.44 1u4dA1 VAL 204 HA -0.05 0.22 0.95 -0.75 4.13 4.50 1u4dA1 VAL 204 HB -0.31 -0.09 0.01 -0.04 2.12 1.68 1u4dA1 VAL 204 HG13 -0.16 0.00 -0.23 -0.04 0.97 0.54 1u4dA1 VAL 204 HG23 -0.20 0.00 -0.30 -0.04 0.95 0.41 1u4dA1 THR 205 H -0.06 0.76 0.30 -0.55 8.28 8.74 1u4dA1 THR 205 HA -0.29 0.10 1.16 -0.75 4.39 4.61 1u4dA1 THR 205 HB -0.16 0.09 0.08 -0.04 4.32 4.29 1u4dA1 THR 205 HG23 -0.08 -0.02 -0.21 -0.04 1.22 0.87 1u4dA1 GLU 206 H -0.55 0.54 0.26 -0.55 8.60 8.29 1u4dA1 GLU 206 HA -0.13 0.07 0.57 -0.75 4.29 4.04 1u4dA1 GLU 206 HB2 -0.41 0.07 0.20 -0.04 2.09 1.90 1u4dA1 GLU 206 HB3 -0.18 -0.12 0.17 -0.04 1.99 1.82 1u4dA1 GLU 206 HG2 -0.03 0.02 -0.37 -0.04 2.34 1.92 1u4dA1 GLU 206 HG3 0.04 0.04 0.02 -0.04 2.34 2.40 1u4dA1 LEU 207 H 0.08 0.26 0.17 -0.55 8.37 8.33 1u4dA1 LEU 207 HA -0.01 0.09 0.70 -0.75 4.35 4.38 1u4dA1 LEU 207 HB2 0.05 -0.06 -0.42 -0.04 1.64 1.18 1u4dA1 LEU 207 HB3 0.07 0.06 -0.08 -0.04 1.64 1.64 1u4dA1 LEU 207 HG 0.02 -0.03 -0.62 -0.04 1.64 0.98 1u4dA1 LEU 207 HD13 0.02 0.02 -0.16 -0.04 0.93 0.76 1u4dA1 LEU 207 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 1u4dA1 ALA 208 H -0.02 0.16 -0.02 -0.55 8.40 7.97 1u4dA1 ALA 208 HA 0.00 0.18 0.71 -0.75 4.34 4.49 1u4dA1 ALA 208 HB3 -0.02 0.04 -0.25 -0.04 1.41 1.13 1u4dA1 PRO 209 HA 0.02 0.03 0.23 -0.51 4.44 4.20 1u4dA1 PRO 209 HB2 0.03 0.06 0.04 -0.04 2.28 2.36 1u4dA1 PRO 209 HB3 0.03 -0.02 0.09 -0.04 2.02 2.07 1u4dA1 PRO 209 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 1u4dA1 PRO 209 HG3 0.03 0.00 0.02 -0.04 2.03 2.05 1u4dA1 PRO 209 HD2 0.02 0.36 0.38 -0.04 3.68 4.40 1u4dA1 PRO 209 HD3 0.02 0.26 0.28 -0.04 3.65 4.18 1u4dA1 LEU 210 H 0.02 0.40 -0.22 -0.55 8.37 8.02 1u4dA1 LEU 210 HA 0.03 0.11 0.64 -0.75 4.35 4.38 1u4dA1 LEU 210 HB2 0.04 0.13 -0.11 -0.04 1.64 1.65 1u4dA1 LEU 210 HB3 0.07 -0.05 0.01 -0.04 1.64 1.62 1u4dA1 LEU 210 HG 0.05 0.13 -0.26 -0.04 1.64 1.52 1u4dA1 LEU 210 HD13 0.09 -0.03 -0.23 -0.04 0.93 0.72 1u4dA1 LEU 210 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.71 1u4dA1 GLY 211 H -0.00 0.35 -0.24 -0.55 8.43 7.98 1u4dA1 GLY 211 HA2 -0.02 0.04 0.28 -0.51 4.01 3.80 1u4dA1 GLY 211 HA3 -0.01 0.08 0.39 -0.51 4.01 3.96 1u4dA1 SER 212 H -0.03 0.13 0.20 -0.55 8.46 8.22 1u4dA1 SER 212 HA -0.06 0.26 0.66 -0.75 4.49 4.60 1u4dA1 SER 212 HB2 -0.04 0.06 0.25 -0.04 3.95 4.17 1u4dA1 SER 212 HB3 -0.04 -0.23 0.21 -0.04 3.93 3.83 1u4dA1 LEU 213 H -0.09 0.63 0.33 -0.55 8.37 8.69 1u4dA1 LEU 213 HA -0.08 0.07 0.47 -0.75 4.35 4.05 1u4dA1 LEU 213 HB2 -0.21 -0.02 -0.09 -0.04 1.64 1.28 1u4dA1 LEU 213 HB3 -0.13 0.10 0.07 -0.04 1.64 1.63 1u4dA1 LEU 213 HG -0.18 -0.01 -0.30 -0.04 1.64 1.11 1u4dA1 LEU 213 HD13 -0.32 -0.00 -0.04 -0.04 0.93 0.53 1u4dA1 LEU 213 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 1u4dA1 LEU 214 H -0.06 0.27 -0.13 -0.55 8.37 7.90 1u4dA1 LEU 214 HA -0.04 0.09 0.28 -0.75 4.35 3.93 1u4dA1 LEU 214 HB2 -0.01 -0.06 -0.37 -0.04 1.64 1.15 1u4dA1 LEU 214 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1u4dA1 LEU 214 HG 0.02 0.06 -0.28 -0.04 1.64 1.40 1u4dA1 LEU 214 HD13 0.06 0.02 -0.04 -0.04 0.93 0.94 1u4dA1 LEU 214 HD23 0.05 -0.03 -0.06 -0.04 0.89 0.81 1u4dA1 ASP 215 H -0.03 0.11 -0.21 -0.55 8.40 7.72 1u4dA1 ASP 215 HA -0.02 0.05 0.42 -0.75 4.63 4.33 1u4dA1 ASP 215 HB2 -0.03 0.13 0.14 -0.04 2.71 2.91 1u4dA1 ASP 215 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1u4dA1 ARG 216 H -0.02 0.38 -0.19 -0.55 8.46 8.08 1u4dA1 ARG 216 HA -0.21 0.01 0.41 -0.75 4.34 3.80 1u4dA1 ARG 216 HB2 0.12 0.08 0.11 -0.04 1.90 2.17 1u4dA1 ARG 216 HB3 0.45 -0.05 -0.00 -0.04 1.80 2.16 1u4dA1 ARG 216 HG2 0.01 -0.06 0.01 -0.04 1.67 1.59 1u4dA1 ARG 216 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 1u4dA1 ARG 216 HD2 0.11 0.02 -0.12 -0.04 3.22 3.19 1u4dA1 ARG 216 HD3 0.25 -0.09 -0.05 -0.04 3.22 3.29 1u4dA1 LEU 217 H -0.06 0.58 -0.16 -0.55 8.37 8.18 1u4dA1 LEU 217 HA 0.06 -0.00 0.48 -0.75 4.35 4.13 1u4dA1 LEU 217 HB2 -0.04 0.11 -0.03 -0.04 1.64 1.65 1u4dA1 LEU 217 HB3 0.02 -0.05 -0.14 -0.04 1.64 1.43 1u4dA1 LEU 217 HG -0.31 0.13 -0.02 -0.04 1.64 1.40 1u4dA1 LEU 217 HD13 -0.12 -0.03 -0.13 -0.04 0.93 0.61 1u4dA1 LEU 217 HD23 -0.49 0.00 0.02 -0.04 0.89 0.38 1u4dA1 ARG 218 H 0.00 0.32 -0.23 -0.55 8.46 8.01 1u4dA1 ARG 218 HA 0.05 0.24 0.53 -0.75 4.34 4.40 1u4dA1 ARG 218 HB2 0.00 0.00 0.18 -0.04 1.90 2.04 1u4dA1 ARG 218 HB3 0.02 -0.08 0.03 -0.04 1.80 1.73 1u4dA1 ARG 218 HG2 0.04 0.07 0.08 -0.04 1.67 1.82 1u4dA1 ARG 218 HG3 0.03 0.07 0.09 -0.04 1.67 1.82 1u4dA1 ARG 218 HD2 0.02 -0.09 -0.04 -0.04 3.22 3.07 1u4dA1 ARG 218 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 1u4dA1 LYS 219 H -0.07 0.48 0.01 -0.55 8.42 8.28 1u4dA1 LYS 219 HA -0.00 0.00 0.45 -0.75 4.32 4.02 1u4dA1 LYS 219 HB2 -0.63 0.03 0.16 -0.04 1.87 1.39 1u4dA1 LYS 219 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.64 1u4dA1 LYS 219 HG2 -0.05 -0.05 0.05 -0.04 1.46 1.38 1u4dA1 LYS 219 HG3 -0.13 0.18 0.06 -0.04 1.46 1.53 1u4dA1 LYS 219 HD2 -0.06 -0.01 -0.01 -0.04 1.69 1.57 1u4dA1 LYS 219 HD3 -0.02 -0.04 -0.00 -0.04 1.68 1.57 1u4dA1 LYS 219 HE2 -0.07 -0.03 -0.08 -0.04 2.99 2.77 1u4dA1 LYS 219 HE3 -0.21 0.01 -0.11 -0.04 2.99 2.65 1u4dA1 HIS 220 H 0.07 0.46 -0.18 -0.55 8.41 8.22 1u4dA1 HIS 220 HA -0.00 0.08 0.28 -0.75 4.63 4.24 1u4dA1 HIS 220 HB2 0.26 0.23 0.04 -0.04 3.26 3.75 1u4dA1 HIS 220 HB3 -0.05 -0.13 0.03 -0.04 3.20 3.00 1u4dA1 HIS 220 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.91 1u4dA1 HIS 220 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.63 1u4dA1 GLN 221 H 0.14 0.46 -0.07 -0.55 8.47 8.45 1u4dA1 GLN 221 HA -0.17 0.14 0.46 -0.75 4.36 4.04 1u4dA1 GLN 221 HB2 -0.14 -0.07 -0.12 -0.04 2.15 1.79 1u4dA1 GLN 221 HB3 -0.50 -0.05 0.11 -0.04 2.02 1.54 1u4dA1 GLN 221 HG2 -0.02 0.04 0.10 -0.04 2.40 2.48 1u4dA1 GLN 221 HG3 0.01 0.21 0.03 -0.04 2.39 2.60 1u4dA1 GLN 221 HE21 0.01 -0.19 0.05 -0.04 6.97 6.80 1u4dA1 GLN 221 HE22 0.02 0.89 0.17 -0.04 7.69 8.72 1u4dA1 GLY 222 H -0.28 0.10 0.16 -0.55 8.43 7.87 1u4dA1 GLY 222 HA2 -0.25 0.09 0.34 -0.51 4.01 3.68 1u4dA1 GLY 222 HA3 -0.15 -0.03 0.32 -0.51 4.01 3.64 1u4dA1 HIS 223 H 0.01 0.51 -0.12 -0.55 8.41 8.27 1u4dA1 HIS 223 HA -0.14 -0.05 0.46 -0.75 4.63 4.15 1u4dA1 HIS 223 HB2 -0.21 -0.03 0.10 -0.04 3.26 3.08 1u4dA1 HIS 223 HB3 -0.26 0.11 -0.05 -0.04 3.20 2.96 1u4dA1 HIS 223 HD2 -1.02 0.03 -0.15 -0.04 6.97 5.78 1u4dA1 HIS 223 HE1 -0.17 -0.04 0.00 -0.04 7.75 7.50 1u4dA1 PHE 224 H 0.09 0.55 -0.38 -0.55 8.34 8.05 1u4dA1 PHE 224 HA -0.28 -0.05 0.48 -0.75 4.62 4.02 1u4dA1 PHE 224 HB2 0.05 0.25 0.16 -0.04 3.15 3.57 1u4dA1 PHE 224 HB3 -0.04 -0.08 -0.03 -0.04 3.06 2.87 1u4dA1 PHE 224 HD2 0.05 0.09 -0.07 -0.04 7.28 7.31 1u4dA1 PHE 224 HE2 0.23 0.11 -0.23 -0.04 7.38 7.45 1u4dA1 PHE 224 HZ 0.20 -0.04 -0.13 -0.04 7.32 7.31 1u4dA1 LEU 225 H -0.12 0.08 0.23 -0.55 8.37 8.02 1u4dA1 LEU 225 HA 0.00 0.23 0.44 -0.75 4.35 4.27 1u4dA1 LEU 225 HB2 -0.06 -0.15 0.15 -0.04 1.64 1.55 1u4dA1 LEU 225 HB3 -0.02 -0.08 0.19 -0.04 1.64 1.69 1u4dA1 LEU 225 HG -0.13 0.19 0.14 -0.04 1.64 1.80 1u4dA1 LEU 225 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 1u4dA1 LEU 225 HD23 -0.04 0.05 -0.02 -0.04 0.89 0.84 1u4dA1 LEU 226 H 0.03 0.19 0.20 -0.55 8.37 8.24 1u4dA1 LEU 226 HA 0.02 0.16 0.35 -0.75 4.35 4.13 1u4dA1 LEU 226 HB2 0.06 -0.03 0.15 -0.04 1.64 1.78 1u4dA1 LEU 226 HB3 0.15 0.01 0.11 -0.04 1.64 1.88 1u4dA1 LEU 226 HG 0.08 -0.03 0.15 -0.04 1.64 1.80 1u4dA1 LEU 226 HD13 0.08 0.02 0.11 -0.04 0.93 1.10 1u4dA1 LEU 226 HD23 0.19 0.04 0.04 -0.04 0.89 1.11 1u4dA1 GLY 227 H -0.00 0.06 -0.22 -0.55 8.43 7.71 1u4dA1 GLY 227 HA2 0.02 0.12 0.47 -0.51 4.01 4.10 1u4dA1 GLY 227 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 1u4dA1 THR 228 H -0.09 0.11 -0.16 -0.55 8.28 7.59 1u4dA1 THR 228 HA -0.22 0.07 0.51 -0.75 4.39 4.00 1u4dA1 THR 228 HB -0.13 0.17 0.10 -0.04 4.32 4.42 1u4dA1 THR 228 HG23 -0.38 0.02 -0.05 -0.04 1.22 0.77 1u4dA1 LEU 229 H -0.17 0.47 -0.20 -0.55 8.37 7.92 1u4dA1 LEU 229 HA -0.23 0.03 0.31 -0.75 4.35 3.70 1u4dA1 LEU 229 HB2 -0.39 0.07 0.04 -0.04 1.64 1.32 1u4dA1 LEU 229 HB3 -0.76 -0.02 -0.08 -0.04 1.64 0.74 1u4dA1 LEU 229 HG -0.17 0.09 -0.13 -0.04 1.64 1.38 1u4dA1 LEU 229 HD13 -0.70 0.00 -0.14 -0.04 0.93 0.06 1u4dA1 LEU 229 HD23 -0.26 -0.02 -0.06 -0.04 0.89 0.51 1u4dA1 SER 230 H 0.02 0.39 -0.30 -0.55 8.46 8.03 1u4dA1 SER 230 HA 0.21 0.01 0.43 -0.75 4.49 4.39 1u4dA1 SER 230 HB2 0.16 0.01 0.11 -0.04 3.95 4.19 1u4dA1 SER 230 HB3 0.06 0.08 0.23 -0.04 3.93 4.25 1u4dA1 ARG 231 H -0.02 0.47 -0.16 -0.55 8.46 8.19 1u4dA1 ARG 231 HA 0.07 0.03 0.50 -0.75 4.34 4.18 1u4dA1 ARG 231 HB2 -0.00 0.03 0.15 -0.04 1.90 2.04 1u4dA1 ARG 231 HB3 -0.10 0.15 0.21 -0.04 1.80 2.02 1u4dA1 ARG 231 HG2 0.09 -0.08 0.01 -0.04 1.67 1.65 1u4dA1 ARG 231 HG3 0.04 -0.03 0.05 -0.04 1.67 1.69 1u4dA1 ARG 231 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.21 1u4dA1 ARG 231 HD3 0.16 0.06 -0.07 -0.04 3.22 3.33 1u4dA1 TYR 232 H -0.01 0.54 -0.21 -0.55 8.29 8.05 1u4dA1 TYR 232 HA 0.05 -0.02 0.35 -0.75 4.56 4.18 1u4dA1 TYR 232 HB2 -0.01 0.19 0.14 -0.04 3.06 3.34 1u4dA1 TYR 232 HB3 0.00 -0.09 -0.06 -0.04 2.98 2.79 1u4dA1 TYR 232 HD2 -0.05 -0.04 -0.12 -0.04 7.15 6.90 1u4dA1 TYR 232 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.63 1u4dA1 ALA 233 H 0.20 0.57 -0.23 -0.55 8.40 8.39 1u4dA1 ALA 233 HA 0.24 -0.05 0.35 -0.75 4.34 4.13 1u4dA1 ALA 233 HB3 0.23 0.04 0.08 -0.04 1.41 1.72 1u4dA1 VAL 234 H 0.17 0.51 -0.21 -0.55 8.24 8.15 1u4dA1 VAL 234 HA 0.15 0.00 0.45 -0.75 4.13 3.98 1u4dA1 VAL 234 HB 0.11 0.13 0.18 -0.04 2.12 2.49 1u4dA1 VAL 234 HG13 0.08 -0.02 -0.06 -0.04 0.97 0.93 1u4dA1 VAL 234 HG23 0.10 0.06 -0.04 -0.04 0.95 1.03 1u4dA1 GLN 235 H 0.16 0.56 -0.16 -0.55 8.47 8.48 1u4dA1 GLN 235 HA 0.11 -0.02 0.43 -0.75 4.36 4.12 1u4dA1 GLN 235 HB2 0.15 0.13 0.24 -0.04 2.15 2.63 1u4dA1 GLN 235 HB3 0.10 0.01 0.11 -0.04 2.02 2.20 1u4dA1 GLN 235 HG2 0.10 -0.07 0.07 -0.04 2.40 2.45 1u4dA1 GLN 235 HG3 0.12 0.13 0.09 -0.04 2.39 2.68 1u4dA1 GLN 235 HE21 0.13 0.56 0.23 -0.04 6.97 7.84 1u4dA1 GLN 235 HE22 0.10 -0.06 0.05 -0.04 7.69 7.73 1u4dA1 VAL 236 H 0.18 0.57 -0.11 -0.55 8.24 8.33 1u4dA1 VAL 236 HA 0.08 0.01 0.42 -0.75 4.13 3.89 1u4dA1 VAL 236 HB 0.45 0.13 0.08 -0.04 2.12 2.73 1u4dA1 VAL 236 HG13 0.23 -0.02 -0.10 -0.04 0.97 1.04 1u4dA1 VAL 236 HG23 0.10 0.06 -0.05 -0.04 0.95 1.02 1u4dA1 ALA 237 H 0.20 0.59 -0.17 -0.55 8.40 8.47 1u4dA1 ALA 237 HA -0.11 -0.04 0.40 -0.75 4.34 3.83 1u4dA1 ALA 237 HB3 0.02 0.06 0.09 -0.04 1.41 1.53 1u4dA1 GLU 238 H 0.06 0.48 -0.34 -0.55 8.60 8.25 1u4dA1 GLU 238 HA 0.02 -0.00 0.41 -0.75 4.29 3.96 1u4dA1 GLU 238 HB2 0.10 0.16 0.22 -0.04 2.09 2.54 1u4dA1 GLU 238 HB3 0.15 -0.08 0.01 -0.04 1.99 2.04 1u4dA1 GLU 238 HG2 0.08 -0.06 0.02 -0.04 2.34 2.35 1u4dA1 GLU 238 HG3 0.07 0.02 0.01 -0.04 2.34 2.39 1u4dA1 GLY 239 H -0.01 0.68 0.09 -0.55 8.43 8.64 1u4dA1 GLY 239 HA2 -0.36 -0.06 0.49 -0.51 4.01 3.57 1u4dA1 GLY 239 HA3 -0.07 0.17 0.35 -0.51 4.01 3.95 1u4dA1 MET 240 H -0.23 0.67 -0.12 -0.55 8.47 8.24 1u4dA1 MET 240 HA -0.27 0.02 0.40 -0.75 4.52 3.91 1u4dA1 MET 240 HB2 -1.32 0.10 0.08 -0.04 2.15 0.97 1u4dA1 MET 240 HB3 -1.94 -0.08 0.04 -0.04 2.03 0.01 1u4dA1 MET 240 HG2 -0.27 0.22 0.05 -0.04 2.63 2.59 1u4dA1 MET 240 HG3 -0.48 -0.02 -0.04 -0.04 2.56 1.97 1u4dA1 MET 240 HE3 -0.17 -0.03 0.04 -0.04 2.10 1.90 1u4dA1 GLY 241 H -0.16 0.53 -0.27 -0.55 8.43 7.98 1u4dA1 GLY 241 HA2 0.07 -0.09 0.61 -0.51 4.01 4.10 1u4dA1 GLY 241 HA3 0.02 0.11 0.28 -0.51 4.01 3.91 1u4dA1 TYR 242 H -0.05 0.46 -0.20 -0.55 8.29 7.95 1u4dA1 TYR 242 HA -0.06 0.05 0.58 -0.75 4.56 4.37 1u4dA1 TYR 242 HB2 -0.41 -0.01 0.12 -0.04 3.06 2.72 1u4dA1 TYR 242 HB3 -0.35 0.18 0.19 -0.04 2.98 2.96 1u4dA1 TYR 242 HD2 -0.01 0.00 -0.10 -0.04 7.15 7.00 1u4dA1 TYR 242 HE2 0.00 0.01 -0.05 -0.04 6.85 6.78 1u4dA1 LEU 243 H 0.04 0.44 -0.06 -0.55 8.37 8.24 1u4dA1 LEU 243 HA 0.08 0.06 0.33 -0.75 4.35 4.07 1u4dA1 LEU 243 HB2 0.01 0.05 0.15 -0.04 1.64 1.81 1u4dA1 LEU 243 HB3 0.13 0.05 -0.06 -0.04 1.64 1.71 1u4dA1 LEU 243 HG 0.06 0.11 0.00 -0.04 1.64 1.77 1u4dA1 LEU 243 HD13 0.15 -0.03 -0.12 -0.04 0.93 0.89 1u4dA1 LEU 243 HD23 -0.13 0.00 -0.10 -0.04 0.89 0.62 1u4dA1 GLU 244 H 0.05 0.41 -0.30 -0.55 8.60 8.22 1u4dA1 GLU 244 HA 0.45 0.06 0.36 -0.75 4.29 4.41 1u4dA1 GLU 244 HB2 0.35 0.07 0.21 -0.04 2.09 2.68 1u4dA1 GLU 244 HB3 0.12 0.06 0.24 -0.04 1.99 2.37 1u4dA1 GLU 244 HG2 -0.05 0.05 -0.05 -0.04 2.34 2.25 1u4dA1 GLU 244 HG3 -0.11 -0.02 0.10 -0.04 2.34 2.27 1u4dA1 SER 245 H -0.03 0.36 -0.33 -0.55 8.46 7.91 1u4dA1 SER 245 HA -0.06 -0.01 0.46 -0.75 4.49 4.13 1u4dA1 SER 245 HB2 -0.08 -0.06 0.12 -0.04 3.95 3.89 1u4dA1 SER 245 HB3 -0.04 -0.02 0.17 -0.04 3.93 3.99 1u4dA1 LYS 246 H -0.11 0.38 -0.30 -0.55 8.42 7.83 1u4dA1 LYS 246 HA -0.12 0.11 0.75 -0.75 4.32 4.30 1u4dA1 LYS 246 HB2 0.14 0.03 0.06 -0.04 1.87 2.06 1u4dA1 LYS 246 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.84 1u4dA1 LYS 246 HG2 -0.47 0.03 -0.02 -0.04 1.46 0.95 1u4dA1 LYS 246 HG3 -0.51 -0.05 -0.05 -0.04 1.46 0.81 1u4dA1 LYS 246 HD2 -0.08 0.00 0.02 -0.04 1.69 1.59 1u4dA1 LYS 246 HD3 -0.18 -0.03 -0.07 -0.04 1.68 1.36 1u4dA1 LYS 246 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 1u4dA1 LYS 246 HE3 -0.27 -0.04 -0.02 -0.04 2.99 2.62 1u4dA1 ARG 247 H 0.01 0.37 -0.43 -0.55 8.46 7.85 1u4dA1 ARG 247 HA 0.18 0.01 0.31 -0.75 4.34 4.09 1u4dA1 ARG 247 HB2 -0.19 0.21 -0.04 -0.04 1.90 1.85 1u4dA1 ARG 247 HB3 -0.04 -0.13 0.22 -0.04 1.80 1.81 1u4dA1 ARG 247 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 1u4dA1 ARG 247 HG3 -0.08 0.07 -0.24 -0.04 1.67 1.38 1u4dA1 ARG 247 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.10 1u4dA1 ARG 247 HD3 -0.08 0.02 -0.02 -0.04 3.22 3.10 1u4dA1 PHE 248 H 0.17 0.53 -0.20 -0.55 8.34 8.28 1u4dA1 PHE 248 HA -0.03 0.25 1.03 -0.75 4.62 5.11 1u4dA1 PHE 248 HB2 -0.04 -0.07 0.02 -0.04 3.15 3.03 1u4dA1 PHE 248 HB3 -0.05 -0.03 -0.17 -0.04 3.06 2.77 1u4dA1 PHE 248 HD2 -0.08 0.02 -0.19 -0.04 7.28 6.98 1u4dA1 PHE 248 HE2 -0.07 -0.04 -0.09 -0.04 7.38 7.14 1u4dA1 PHE 248 HZ -0.05 -0.02 -0.00 -0.04 7.32 7.21 1u4dA1 ILE 249 H 0.06 0.59 0.18 -0.55 8.25 8.52 1u4dA1 ILE 249 HA -0.04 0.07 0.72 -0.75 4.18 4.18 1u4dA1 ILE 249 HB 0.05 -0.11 -0.11 -0.04 1.89 1.68 1u4dA1 ILE 249 HG12 -0.00 0.11 -0.12 -0.04 1.49 1.44 1u4dA1 ILE 249 HG13 -0.05 -0.02 0.01 -0.04 1.21 1.12 1u4dA1 ILE 249 HG23 -0.24 -0.01 -0.35 -0.04 0.93 0.29 1u4dA1 ILE 249 HD13 0.12 -0.01 -0.22 -0.04 0.88 0.72 1u4dA1 HIS 250 H 0.17 0.07 0.05 -0.55 8.41 8.16 1u4dA1 HIS 250 HA 0.05 0.17 0.39 -0.75 4.63 4.50 1u4dA1 HIS 250 HB2 0.06 0.07 -0.01 -0.04 3.26 3.35 1u4dA1 HIS 250 HB3 0.08 -0.10 0.11 -0.04 3.20 3.25 1u4dA1 HIS 250 HD2 0.28 0.01 -0.13 -0.04 6.97 7.08 1u4dA1 HIS 250 HE1 -0.13 0.20 -0.19 -0.04 7.75 7.58 1u4dA1 ARG 251 H 0.22 -0.00 0.01 -0.55 8.46 8.14 1u4dA1 ARG 251 HA 0.22 -0.04 0.24 -0.75 4.34 4.00 1u4dA1 ARG 251 HB2 -0.17 0.22 -0.03 -0.04 1.90 1.88 1u4dA1 ARG 251 HB3 -0.22 0.02 0.09 -0.04 1.80 1.64 1u4dA1 ARG 251 HG2 0.02 -0.18 -0.21 -0.04 1.67 1.27 1u4dA1 ARG 251 HG3 -0.13 0.13 -0.63 -0.04 1.67 1.00 1u4dA1 ARG 251 HD2 -1.41 -0.02 -0.11 -0.04 3.22 1.64 1u4dA1 ARG 251 HD3 -0.32 -0.07 -0.14 -0.04 3.22 2.65 1u4dA1 ASP 252 H 0.61 -0.00 -0.54 -0.55 8.40 7.91 1u4dA1 ASP 252 HA 0.06 0.19 0.43 -0.75 4.63 4.56 1u4dA1 ASP 252 HB2 -0.05 0.07 -0.24 -0.04 2.71 2.45 1u4dA1 ASP 252 HB3 0.06 0.08 0.06 -0.04 2.70 2.85 1u4dA1 LEU 253 H 0.19 0.07 -0.06 -0.55 8.37 8.02 1u4dA1 LEU 253 HA -0.24 0.11 0.50 -0.75 4.35 3.98 1u4dA1 LEU 253 HB2 -0.16 -0.06 0.05 -0.04 1.64 1.44 1u4dA1 LEU 253 HB3 0.18 -0.00 0.10 -0.04 1.64 1.88 1u4dA1 LEU 253 HG 0.16 0.03 -0.29 -0.04 1.64 1.50 1u4dA1 LEU 253 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.75 1u4dA1 LEU 253 HD23 0.35 0.01 -0.07 -0.04 0.89 1.14 1u4dA1 ALA 254 H -0.12 0.35 0.28 -0.55 8.40 8.36 1u4dA1 ALA 254 HA 0.11 0.17 0.44 -0.75 4.34 4.31 1u4dA1 ALA 254 HB3 -0.69 0.02 -0.04 -0.04 1.41 0.66 1u4dA1 ALA 255 H 0.18 0.25 0.12 -0.55 8.40 8.40 1u4dA1 ALA 255 HA -0.00 0.11 0.32 -0.75 4.34 4.01 1u4dA1 ALA 255 HB3 0.07 0.05 0.05 -0.04 1.41 1.53 1u4dA1 ARG 256 H -0.05 0.11 -0.16 -0.55 8.46 7.80 1u4dA1 ARG 256 HA -0.05 0.00 0.54 -0.75 4.34 4.07 1u4dA1 ARG 256 HB2 -0.09 0.04 0.06 -0.04 1.90 1.87 1u4dA1 ARG 256 HB3 -0.06 0.02 0.08 -0.04 1.80 1.80 1u4dA1 ARG 256 HG2 -0.23 -0.16 -0.05 -0.04 1.67 1.18 1u4dA1 ARG 256 HG3 -0.18 0.09 -0.18 -0.04 1.67 1.36 1u4dA1 ARG 256 HD2 -0.17 0.02 -0.04 -0.04 3.22 2.99 1u4dA1 ARG 256 HD3 -0.33 -0.00 -0.03 -0.04 3.22 2.81 1u4dA1 ASN 257 H -0.13 0.24 -0.34 -0.55 8.53 7.76 1u4dA1 ASN 257 HA -0.13 0.16 0.77 -0.75 4.76 4.81 1u4dA1 ASN 257 HB2 -0.14 0.03 0.18 -0.04 2.88 2.91 1u4dA1 ASN 257 HB3 -0.15 0.05 0.08 -0.04 2.79 2.73 1u4dA1 ASN 257 HD21 -0.16 -0.09 0.03 -0.04 7.03 6.77 1u4dA1 ASN 257 HD22 -0.07 0.48 0.19 -0.04 7.74 8.29 1u4dA1 LEU 258 H -0.09 0.32 -0.44 -0.55 8.37 7.61 1u4dA1 LEU 258 HA -0.10 0.21 0.88 -0.75 4.35 4.58 1u4dA1 LEU 258 HB2 -0.09 0.04 0.15 -0.04 1.64 1.70 1u4dA1 LEU 258 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.40 1u4dA1 LEU 258 HG -0.05 0.05 -0.13 -0.04 1.64 1.47 1u4dA1 LEU 258 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1u4dA1 LEU 258 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.67 1u4dA1 LEU 259 H -0.10 0.63 0.26 -0.55 8.37 8.62 1u4dA1 LEU 259 HA -0.08 0.21 0.94 -0.75 4.35 4.67 1u4dA1 LEU 259 HB2 -0.07 -0.01 -0.00 -0.04 1.64 1.52 1u4dA1 LEU 259 HB3 -0.06 0.01 -0.10 -0.04 1.64 1.45 1u4dA1 LEU 259 HG -0.10 -0.08 -0.68 -0.04 1.64 0.73 1u4dA1 LEU 259 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 1u4dA1 LEU 259 HD23 -0.07 0.00 -0.24 -0.04 0.89 0.54 1u4dA1 LEU 260 H -0.06 0.63 0.10 -0.55 8.37 8.49 1u4dA1 LEU 260 HA -0.09 0.18 0.99 -0.75 4.35 4.67 1u4dA1 LEU 260 HB2 0.00 0.02 -0.08 -0.04 1.64 1.54 1u4dA1 LEU 260 HB3 0.02 0.05 -0.26 -0.04 1.64 1.41 1u4dA1 LEU 260 HG -0.12 -0.08 -0.13 -0.04 1.64 1.27 1u4dA1 LEU 260 HD13 0.20 0.00 -0.15 -0.04 0.93 0.94 1u4dA1 LEU 260 HD23 -0.40 0.03 -0.17 -0.04 0.89 0.30 1u4dA1 ALA 261 H -0.02 0.50 0.28 -0.55 8.40 8.61 1u4dA1 ALA 261 HA 0.01 -0.02 0.69 -0.75 4.34 4.27 1u4dA1 ALA 261 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1u4dA1 THR 262 H 0.04 0.27 0.19 -0.55 8.28 8.23 1u4dA1 THR 262 HA 0.05 0.24 0.60 -0.75 4.39 4.53 1u4dA1 THR 262 HB 0.06 -0.06 0.17 -0.04 4.32 4.45 1u4dA1 THR 262 HG23 0.04 0.04 -0.16 -0.04 1.22 1.09 1u4dA1 ARG 263 H 0.09 0.19 0.11 -0.55 8.46 8.29 1u4dA1 ARG 263 HA 0.22 0.13 0.39 -0.75 4.34 4.33 1u4dA1 ARG 263 HB2 0.10 0.03 0.10 -0.04 1.90 2.09 1u4dA1 ARG 263 HB3 0.09 -0.02 0.07 -0.04 1.80 1.90 1u4dA1 ARG 263 HG2 0.12 0.00 -0.01 -0.04 1.67 1.74 1u4dA1 ARG 263 HG3 0.15 0.03 0.03 -0.04 1.67 1.84 1u4dA1 ARG 263 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 1u4dA1 ARG 263 HD3 0.07 0.01 0.00 -0.04 3.22 3.26 1u4dA1 ASP 264 H 0.11 -0.03 -0.35 -0.55 8.40 7.58 1u4dA1 ASP 264 HA 0.20 0.27 0.85 -0.75 4.63 5.20 1u4dA1 ASP 264 HB2 0.07 -0.02 -0.03 -0.04 2.71 2.69 1u4dA1 ASP 264 HB3 0.08 0.04 0.10 -0.04 2.70 2.87 1u4dA1 LEU 265 H 0.11 0.31 -0.27 -0.55 8.37 7.97 1u4dA1 LEU 265 HA 0.09 0.22 0.99 -0.75 4.35 4.90 1u4dA1 LEU 265 HB2 0.05 0.01 -0.21 -0.04 1.64 1.45 1u4dA1 LEU 265 HB3 0.04 -0.21 0.12 -0.04 1.64 1.54 1u4dA1 LEU 265 HG 0.01 0.05 -0.23 -0.04 1.64 1.43 1u4dA1 LEU 265 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1u4dA1 LEU 265 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1u4dA1 VAL 266 H 0.03 0.21 0.13 -0.55 8.24 8.05 1u4dA1 VAL 266 HA -0.12 0.24 1.04 -0.75 4.13 4.54 1u4dA1 VAL 266 HB -0.43 -0.01 -0.05 -0.04 2.12 1.58 1u4dA1 VAL 266 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1u4dA1 VAL 266 HG23 -0.20 -0.00 -0.18 -0.04 0.95 0.53 1u4dA1 LYS 267 H -0.07 0.72 0.33 -0.55 8.42 8.85 1u4dA1 LYS 267 HA 0.00 0.20 0.81 -0.75 4.32 4.58 1u4dA1 LYS 267 HB2 -0.03 -0.05 -0.21 -0.04 1.87 1.55 1u4dA1 LYS 267 HB3 0.01 -0.03 -0.38 -0.04 1.79 1.35 1u4dA1 LYS 267 HG2 -0.00 0.07 -0.58 -0.04 1.46 0.90 1u4dA1 LYS 267 HG3 -0.02 -0.05 -0.20 -0.04 1.46 1.14 1u4dA1 LYS 267 HD2 -0.01 -0.07 -0.21 -0.04 1.69 1.35 1u4dA1 LYS 267 HD3 -0.00 0.13 -0.24 -0.04 1.68 1.53 1u4dA1 LYS 267 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.83 1u4dA1 LYS 267 HE3 0.00 -0.08 -0.08 -0.04 2.99 2.79 1u4dA1 ILE 268 H 0.02 0.64 0.16 -0.55 8.25 8.52 1u4dA1 ILE 268 HA -0.10 0.10 0.70 -0.75 4.18 4.13 1u4dA1 ILE 268 HB 0.09 0.04 0.25 -0.04 1.89 2.23 1u4dA1 ILE 268 HG12 -0.07 -0.03 0.02 -0.04 1.49 1.37 1u4dA1 ILE 268 HG13 -0.01 -0.07 0.03 -0.04 1.21 1.11 1u4dA1 ILE 268 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1u4dA1 ILE 268 HD13 -0.02 0.03 0.08 -0.04 0.88 0.93 1u4dA1 GLY 269 H -0.21 0.62 0.36 -0.55 8.43 8.66 1u4dA1 GLY 269 HA2 -0.56 0.11 0.78 -0.51 4.01 3.83 1u4dA1 GLY 269 HA3 -0.28 -0.00 0.32 -0.51 4.01 3.53 1u4dA1 ASP 270 H -0.40 0.12 0.11 -0.55 8.40 7.68 1u4dA1 ASP 270 HA -0.30 -0.05 0.40 -0.75 4.63 3.93 1u4dA1 ASP 270 HB2 -0.21 0.02 -0.05 -0.04 2.71 2.43 1u4dA1 ASP 270 HB3 -0.17 0.20 0.23 -0.04 2.70 2.91 1u4dA1 PHE 271 H -0.36 0.13 -0.02 -0.55 8.34 7.54 1u4dA1 PHE 271 HA -0.41 0.22 0.73 -0.75 4.62 4.41 1u4dA1 PHE 271 HB2 -0.17 0.04 0.06 -0.04 3.15 3.03 1u4dA1 PHE 271 HB3 -0.24 0.06 0.12 -0.04 3.06 2.97 1u4dA1 PHE 271 HD2 -0.14 -0.01 -0.10 -0.04 7.28 6.99 1u4dA1 PHE 271 HE2 0.01 0.10 -0.08 -0.04 7.38 7.36 1u4dA1 PHE 271 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 1u4dA1 GLY 272 H -0.19 0.02 -0.52 -0.55 8.43 7.20 1u4dA1 GLY 272 HA2 -0.05 0.08 0.32 -0.51 4.01 3.85 1u4dA1 GLY 272 HA3 -0.12 -0.07 0.24 -0.51 4.01 3.55 1u4dA1 LEU 273 H -0.20 0.10 -0.27 -0.55 8.37 7.46 1u4dA1 LEU 273 HA -0.14 0.19 0.76 -0.75 4.35 4.40 1u4dA1 LEU 273 HB2 -0.17 0.05 -0.08 -0.04 1.64 1.40 1u4dA1 LEU 273 HB3 -0.20 0.01 0.08 -0.04 1.64 1.48 1u4dA1 LEU 273 HG -0.12 -0.16 -0.20 -0.04 1.64 1.12 1u4dA1 LEU 273 HD13 -0.10 0.01 0.00 -0.04 0.93 0.80 1u4dA1 LEU 273 HD23 -0.10 0.06 -0.05 -0.04 0.89 0.76 1u4dA1 MET 274 H -0.16 0.10 -0.23 -0.55 8.47 7.63 1u4dA1 MET 274 HA -0.13 0.24 0.55 -0.75 4.52 4.43 1u4dA1 MET 274 HB2 -0.12 -0.15 0.12 -0.04 2.15 1.96 1u4dA1 MET 274 HB3 -0.10 0.06 0.13 -0.04 2.03 2.08 1u4dA1 MET 274 HG2 -0.15 -0.03 -0.27 -0.04 2.63 2.14 1u4dA1 MET 274 HG3 0.01 0.21 -0.12 -0.04 2.56 2.62 1u4dA1 MET 274 HE3 -0.89 0.02 -0.16 -0.04 2.10 1.03 1u4dA1 ARG 275 H -0.09 0.32 0.27 -0.55 8.46 8.40 1u4dA1 ARG 275 HA -0.08 0.15 0.84 -0.75 4.34 4.50 1u4dA1 ARG 275 HB2 -0.39 -0.09 -0.03 -0.04 1.90 1.34 1u4dA1 ARG 275 HB3 -0.31 0.07 0.01 -0.04 1.80 1.52 1u4dA1 ARG 275 HG2 -0.54 0.17 -0.19 -0.04 1.67 1.06 1u4dA1 ARG 275 HG3 -1.54 -0.05 -0.08 -0.04 1.67 -0.05 1u4dA1 ARG 275 HD2 -0.23 -0.06 -0.02 -0.04 3.22 2.87 1u4dA1 ARG 275 HD3 -0.18 0.17 -0.12 -0.04 3.22 3.04 1u4dA1 ALA 276 H 0.01 0.12 0.11 -0.55 8.40 8.09 1u4dA1 ALA 276 HA -0.22 0.19 0.83 -0.75 4.34 4.38 1u4dA1 ALA 276 HB3 -0.14 0.01 0.04 -0.04 1.41 1.28 1u4dA1 LEU 277 H -0.11 0.58 0.27 -0.55 8.37 8.56 1u4dA1 LEU 277 HA 0.05 0.13 0.62 -0.75 4.35 4.39 1u4dA1 LEU 277 HB2 0.02 0.00 0.13 -0.04 1.64 1.76 1u4dA1 LEU 277 HB3 0.04 0.08 -0.06 -0.04 1.64 1.65 1u4dA1 LEU 277 HG 0.06 0.07 -0.11 -0.04 1.64 1.62 1u4dA1 LEU 277 HD13 0.26 -0.04 -0.14 -0.04 0.93 0.97 1u4dA1 LEU 277 HD23 0.13 0.00 -0.27 -0.04 0.89 0.71 1u4dA1 PRO 278 HA -0.03 0.12 0.58 -0.51 4.44 4.60 1u4dA1 PRO 278 HB2 -0.01 0.01 0.17 -0.04 2.28 2.41 1u4dA1 PRO 278 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 1u4dA1 PRO 278 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1u4dA1 PRO 278 HG3 0.01 0.01 0.09 -0.04 2.03 2.11 1u4dA1 PRO 278 HD2 -0.01 0.14 -0.00 -0.04 3.68 3.77 1u4dA1 PRO 278 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 1u4dA1 GLN 279 H -0.04 0.30 -0.14 -0.55 8.47 8.05 1u4dA1 GLN 279 HA -0.03 0.05 0.21 -0.75 4.36 3.84 1u4dA1 GLN 279 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.08 1u4dA1 GLN 279 HB3 -0.02 0.08 -0.22 -0.04 2.02 1.82 1u4dA1 GLN 279 HG2 -0.02 0.00 0.07 -0.04 2.40 2.41 1u4dA1 GLN 279 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.40 1u4dA1 GLN 279 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 1u4dA1 GLN 279 HE22 -0.02 0.02 0.03 -0.04 7.69 7.67 1u4dA1 ASP 282 HA 0.08 -0.07 0.24 -0.75 4.63 4.12 1u4dA1 ASP 282 HB2 0.02 0.02 0.00 -0.04 2.71 2.71 1u4dA1 ASP 282 HB3 0.05 0.00 -0.03 -0.04 2.70 2.69 1u4dA1 HIS 283 H -0.14 0.33 0.20 -0.55 8.41 8.25 1u4dA1 HIS 283 HA 0.14 -0.01 0.31 -0.75 4.63 4.31 1u4dA1 HIS 283 HB2 0.12 0.17 0.25 -0.04 3.26 3.76 1u4dA1 HIS 283 HB3 0.08 0.01 -0.10 -0.04 3.20 3.14 1u4dA1 HIS 283 HD2 0.03 -0.03 -0.13 -0.04 6.97 6.80 1u4dA1 HIS 283 HE1 -0.01 -0.01 -0.13 -0.04 7.75 7.56 1u4dA1 TYR 284 H 0.43 0.47 0.28 -0.55 8.29 8.92 1u4dA1 TYR 284 HA 0.13 0.17 0.92 -0.75 4.56 5.02 1u4dA1 TYR 284 HB2 0.08 0.04 -0.09 -0.04 3.06 3.05 1u4dA1 TYR 284 HB3 0.15 -0.07 0.04 -0.04 2.98 3.06 1u4dA1 TYR 284 HD2 0.05 -0.01 -0.15 -0.04 7.15 7.00 1u4dA1 TYR 284 HE2 -0.01 0.07 -0.09 -0.04 6.85 6.77 1u4dA1 VAL 285 H -0.36 0.22 0.17 -0.55 8.24 7.72 1u4dA1 VAL 285 HA 0.10 0.36 1.16 -0.75 4.13 4.99 1u4dA1 VAL 285 HB -0.05 -0.06 0.15 -0.04 2.12 2.12 1u4dA1 VAL 285 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.85 1u4dA1 VAL 285 HG23 0.16 -0.02 -0.11 -0.04 0.95 0.93 1u4dA1 MET 286 H 0.19 0.41 0.14 -0.55 8.47 8.66 1u4dA1 MET 286 HA 0.03 0.04 0.02 -0.75 4.52 3.86 1u4dA1 MET 286 HB2 -0.18 0.11 0.28 -0.04 2.15 2.31 1u4dA1 MET 286 HB3 0.07 -0.04 0.13 -0.04 2.03 2.15 1u4dA1 MET 286 HG2 -0.06 0.04 -0.03 -0.04 2.63 2.53 1u4dA1 MET 286 HG3 -0.04 -0.03 0.12 -0.04 2.56 2.56 1u4dA1 MET 286 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1u4dA1 VAL 292 HA -0.20 -0.06 0.21 -0.75 4.13 3.32 1u4dA1 VAL 292 HB -0.09 0.02 0.03 -0.04 2.12 2.04 1u4dA1 VAL 292 HG13 -0.14 -0.03 -0.10 -0.04 0.97 0.66 1u4dA1 VAL 292 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.83 1u4dA1 PRO 293 HA 0.07 0.01 0.42 -0.51 4.44 4.42 1u4dA1 PRO 293 HB2 0.10 -0.08 0.08 -0.04 2.28 2.34 1u4dA1 PRO 293 HB3 -0.17 0.01 0.04 -0.04 2.02 1.86 1u4dA1 PRO 293 HG2 0.19 -0.01 0.02 -0.04 2.03 2.18 1u4dA1 PRO 293 HG3 -0.02 0.02 0.06 -0.04 2.03 2.05 1u4dA1 PRO 293 HD2 0.09 0.27 0.08 -0.04 3.68 4.09 1u4dA1 PRO 293 HD3 -0.03 0.06 0.16 -0.04 3.65 3.80 1u4dA1 PHE 294 H 0.06 0.31 0.30 -0.55 8.34 8.46 1u4dA1 PHE 294 HA 0.14 0.10 0.10 -0.75 4.62 4.20 1u4dA1 PHE 294 HB2 0.15 -0.04 0.16 -0.04 3.15 3.37 1u4dA1 PHE 294 HB3 0.06 -0.01 -0.07 -0.04 3.06 3.00 1u4dA1 PHE 294 HD2 0.07 -0.00 0.04 -0.04 7.28 7.35 1u4dA1 PHE 294 HE2 0.04 0.02 0.04 -0.04 7.38 7.44 1u4dA1 PHE 294 HZ 0.03 0.01 0.04 -0.04 7.32 7.36 1u4dA1 ALA 295 H 0.49 0.06 -0.15 -0.55 8.40 8.26 1u4dA1 ALA 295 HA 0.16 0.09 0.33 -0.75 4.34 4.16 1u4dA1 ALA 295 HB3 -0.12 -0.00 -0.04 -0.04 1.41 1.21 1u4dA1 TRP 296 H 0.76 0.36 -0.33 -0.55 7.97 8.21 1u4dA1 TRP 296 HA 0.30 0.12 0.69 -0.75 4.62 4.98 1u4dA1 TRP 296 HB2 0.19 0.14 -0.01 -0.04 3.23 3.51 1u4dA1 TRP 296 HB3 0.25 -0.01 0.02 -0.04 3.23 3.45 1u4dA1 TRP 296 HD1 0.19 0.13 0.07 -0.04 7.22 7.57 1u4dA1 TRP 296 HE1 0.14 -0.11 -0.04 -0.04 10.20 10.15 1u4dA1 TRP 296 HE3 0.15 0.02 -0.21 -0.04 7.59 7.51 1u4dA1 TRP 296 HZ2 0.11 -0.02 -0.01 -0.04 7.44 7.48 1u4dA1 TRP 296 HZ3 0.12 -0.03 -0.07 -0.04 7.13 7.10 1u4dA1 TRP 296 HH2 0.10 0.00 -0.03 -0.04 7.19 7.22 1u4dA1 CYS 297 H 0.34 0.30 -0.31 -0.55 8.50 8.28 1u4dA1 CYS 297 HA 0.24 -0.02 0.29 -0.75 4.58 4.34 1u4dA1 CYS 297 HB2 0.16 0.14 -0.01 -0.04 2.97 3.22 1u4dA1 CYS 297 HB3 -0.00 -0.05 -0.16 -0.04 2.97 2.72 1u4dA1 ALA 298 H -0.17 0.05 0.16 -0.55 8.40 7.89 1u4dA1 ALA 298 HA -2.31 0.26 0.55 -0.75 4.34 2.09 1u4dA1 ALA 298 HB3 -0.38 0.00 0.20 -0.04 1.41 1.19 1u4dA1 PRO 299 HA -0.34 0.07 0.54 -0.51 4.44 4.20 1u4dA1 PRO 299 HB2 -0.27 0.01 0.01 -0.04 2.28 1.99 1u4dA1 PRO 299 HB3 -0.21 0.06 0.05 -0.04 2.02 1.88 1u4dA1 PRO 299 HG2 -0.52 0.09 0.14 -0.04 2.03 1.69 1u4dA1 PRO 299 HG3 -0.34 0.18 0.04 -0.04 2.03 1.87 1u4dA1 PRO 299 HD2 -1.75 0.12 0.24 -0.04 3.68 2.25 1u4dA1 PRO 299 HD3 -1.92 0.24 0.13 -0.04 3.65 2.05 1u4dA1 GLU 300 H -0.36 0.21 -0.11 -0.55 8.60 7.80 1u4dA1 GLU 300 HA -0.20 0.06 0.50 -0.75 4.29 3.89 1u4dA1 GLU 300 HB2 -0.20 -0.00 0.04 -0.04 2.09 1.89 1u4dA1 GLU 300 HB3 -0.21 0.05 0.09 -0.04 1.99 1.87 1u4dA1 GLU 300 HG2 -0.27 0.18 -0.14 -0.04 2.34 2.06 1u4dA1 GLU 300 HG3 -0.17 -0.02 -0.12 -0.04 2.34 1.98 1u4dA1 SER 301 H -0.36 0.16 -0.39 -0.55 8.46 7.33 1u4dA1 SER 301 HA -0.60 0.00 0.55 -0.75 4.49 3.68 1u4dA1 SER 301 HB2 -0.28 0.06 -0.01 -0.04 3.95 3.68 1u4dA1 SER 301 HB3 -0.99 0.01 -0.07 -0.04 3.93 2.84 1u4dA1 LEU 302 H -0.22 0.47 -0.12 -0.55 8.37 7.96 1u4dA1 LEU 302 HA 0.00 0.06 0.46 -0.75 4.35 4.12 1u4dA1 LEU 302 HB2 -0.17 0.07 0.12 -0.04 1.64 1.62 1u4dA1 LEU 302 HB3 -0.13 -0.06 -0.02 -0.04 1.64 1.39 1u4dA1 LEU 302 HG -0.09 0.08 -0.12 -0.04 1.64 1.47 1u4dA1 LEU 302 HD13 -0.17 0.02 -0.07 -0.04 0.93 0.67 1u4dA1 LEU 302 HD23 0.12 0.00 -0.00 -0.04 0.89 0.97 1u4dA1 LYS 303 H -0.16 0.41 -0.21 -0.55 8.42 7.91 1u4dA1 LYS 303 HA -0.08 0.04 0.38 -0.75 4.32 3.91 1u4dA1 LYS 303 HB2 -0.13 0.24 0.13 -0.04 1.87 2.08 1u4dA1 LYS 303 HB3 -0.10 -0.02 0.03 -0.04 1.79 1.66 1u4dA1 LYS 303 HG2 -0.06 -0.02 -0.02 -0.04 1.46 1.31 1u4dA1 LYS 303 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.33 1u4dA1 LYS 303 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 1u4dA1 LYS 303 HD3 -0.06 -0.00 -0.04 -0.04 1.68 1.54 1u4dA1 LYS 303 HE2 -0.10 0.03 -0.17 -0.04 2.99 2.72 1u4dA1 LYS 303 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.81 1u4dA1 THR 304 H -0.13 0.44 -0.07 -0.55 8.28 7.97 1u4dA1 THR 304 HA -0.05 0.20 0.78 -0.75 4.39 4.58 1u4dA1 THR 304 HB -0.06 -0.01 0.09 -0.04 4.32 4.30 1u4dA1 THR 304 HG23 -0.08 0.00 -0.12 -0.04 1.22 0.98 1u4dA1 ARG 305 H -0.08 0.30 -0.24 -0.55 8.46 7.89 1u4dA1 ARG 305 HA -0.16 0.24 0.38 -0.75 4.34 4.05 1u4dA1 ARG 305 HB2 0.10 0.01 0.01 -0.04 1.90 1.97 1u4dA1 ARG 305 HB3 0.34 -0.07 0.23 -0.04 1.80 2.27 1u4dA1 ARG 305 HG2 0.19 0.06 0.06 -0.04 1.67 1.94 1u4dA1 ARG 305 HG3 0.07 0.09 -0.05 -0.04 1.67 1.73 1u4dA1 ARG 305 HD2 0.06 0.01 -0.08 -0.04 3.22 3.17 1u4dA1 ARG 305 HD3 0.11 -0.15 0.02 -0.04 3.22 3.16 1u4dA1 THR 306 H -0.28 0.26 -0.29 -0.55 8.28 7.43 1u4dA1 THR 306 HA 0.00 0.30 1.05 -0.75 4.39 4.99 1u4dA1 THR 306 HB -0.24 -0.12 -0.11 -0.04 4.32 3.81 1u4dA1 THR 306 HG23 -0.35 -0.01 -0.17 -0.04 1.22 0.64 1u4dA1 PHE 307 H 0.32 0.73 0.33 -0.55 8.34 9.16 1u4dA1 PHE 307 HA 0.07 0.03 0.82 -0.75 4.62 4.78 1u4dA1 PHE 307 HB2 0.19 0.06 0.00 -0.04 3.15 3.36 1u4dA1 PHE 307 HB3 0.11 -0.09 0.00 -0.04 3.06 3.04 1u4dA1 PHE 307 HD2 0.15 0.03 -0.13 -0.04 7.28 7.29 1u4dA1 PHE 307 HE2 0.10 0.03 -0.13 -0.04 7.38 7.33 1u4dA1 PHE 307 HZ 0.08 0.06 -0.38 -0.04 7.32 7.03 1u4dA1 SER 308 H 0.22 0.14 0.25 -0.55 8.46 8.52 1u4dA1 SER 308 HA 0.20 0.25 0.71 -0.75 4.49 4.89 1u4dA1 SER 308 HB2 0.20 0.11 0.27 -0.04 3.95 4.48 1u4dA1 SER 308 HB3 0.15 0.19 -0.18 -0.04 3.93 4.05 1u4dA1 HIS 309 H 0.33 0.35 0.19 -0.55 8.41 8.73 1u4dA1 HIS 309 HA 0.23 0.10 0.72 -0.75 4.63 4.93 1u4dA1 HIS 309 HB2 0.12 0.04 0.17 -0.04 3.26 3.54 1u4dA1 HIS 309 HB3 0.18 -0.01 0.08 -0.04 3.20 3.40 1u4dA1 HIS 309 HD2 0.10 0.04 0.07 -0.04 6.97 7.13 1u4dA1 HIS 309 HE1 0.06 0.05 0.00 -0.04 7.75 7.82 1u4dA1 ALA 310 H 0.19 0.13 -0.06 -0.55 8.40 8.12 1u4dA1 ALA 310 HA 0.11 0.20 0.44 -0.75 4.34 4.33 1u4dA1 ALA 310 HB3 0.10 0.06 0.08 -0.04 1.41 1.61 1u4dA1 SER 311 H 0.17 0.01 -0.32 -0.55 8.46 7.78 1u4dA1 SER 311 HA 0.18 0.16 0.59 -0.75 4.49 4.66 1u4dA1 SER 311 HB2 0.03 0.04 0.18 -0.04 3.95 4.16 1u4dA1 SER 311 HB3 0.05 0.01 0.15 -0.04 3.93 4.10 1u4dA1 ASP 312 H 0.26 0.40 -0.04 -0.55 8.40 8.47 1u4dA1 ASP 312 HA 0.36 -0.03 0.58 -0.75 4.63 4.79 1u4dA1 ASP 312 HB2 0.36 0.23 0.29 -0.04 2.71 3.54 1u4dA1 ASP 312 HB3 0.53 0.02 0.01 -0.04 2.70 3.22 1u4dA1 THR 313 H 0.23 0.34 -0.26 -0.55 8.28 8.05 1u4dA1 THR 313 HA -0.02 -0.05 0.47 -0.75 4.39 4.05 1u4dA1 THR 313 HB 0.06 0.16 0.23 -0.04 4.32 4.73 1u4dA1 THR 313 HG23 -0.11 0.03 0.00 -0.04 1.22 1.10 1u4dA1 TRP 314 H 0.45 0.31 -0.15 -0.55 7.97 8.02 1u4dA1 TRP 314 HA 0.33 0.23 0.42 -0.75 4.62 4.84 1u4dA1 TRP 314 HB2 0.18 0.09 0.22 -0.04 3.23 3.68 1u4dA1 TRP 314 HB3 0.21 0.06 0.26 -0.04 3.23 3.71 1u4dA1 TRP 314 HD1 0.25 0.25 -0.45 -0.04 7.22 7.22 1u4dA1 TRP 314 HE1 -0.00 0.04 -0.38 -0.04 10.20 9.82 1u4dA1 TRP 314 HE3 0.17 0.14 0.03 -0.04 7.59 7.88 1u4dA1 TRP 314 HZ2 -0.17 -0.02 -0.05 -0.04 7.44 7.15 1u4dA1 TRP 314 HZ3 0.12 0.17 -0.31 -0.04 7.13 7.07 1u4dA1 TRP 314 HH2 -0.01 0.06 -0.01 -0.04 7.19 7.19 1u4dA1 MET 315 H 0.53 0.27 -0.29 -0.55 8.47 8.43 1u4dA1 MET 315 HA 0.60 0.19 0.32 -0.75 4.52 4.88 1u4dA1 MET 315 HB2 0.41 0.04 0.21 -0.04 2.15 2.76 1u4dA1 MET 315 HB3 0.41 0.13 0.12 -0.04 2.03 2.65 1u4dA1 MET 315 HG2 0.52 0.32 -0.01 -0.04 2.63 3.42 1u4dA1 MET 315 HG3 0.44 0.21 0.14 -0.04 2.56 3.31 1u4dA1 MET 315 HE3 0.30 0.11 -0.28 -0.04 2.10 2.18 1u4dA1 PHE 316 H 0.51 0.42 -0.25 -0.55 8.34 8.47 1u4dA1 PHE 316 HA 0.24 -0.07 0.36 -0.75 4.62 4.40 1u4dA1 PHE 316 HB2 0.48 -0.03 0.07 -0.04 3.15 3.64 1u4dA1 PHE 316 HB3 0.18 0.23 0.16 -0.04 3.06 3.60 1u4dA1 PHE 316 HD2 0.12 0.04 -0.14 -0.04 7.28 7.26 1u4dA1 PHE 316 HE2 0.10 -0.02 -0.10 -0.04 7.38 7.32 1u4dA1 PHE 316 HZ 0.13 0.08 -0.05 -0.04 7.32 7.44 1u4dA1 GLY 317 H 0.18 0.53 -0.20 -0.55 8.43 8.40 1u4dA1 GLY 317 HA2 -0.34 -0.05 0.47 -0.51 4.01 3.58 1u4dA1 GLY 317 HA3 -0.47 0.19 0.30 -0.51 4.01 3.53 1u4dA1 VAL 318 H 0.41 0.50 -0.14 -0.55 8.24 8.46 1u4dA1 VAL 318 HA 0.41 0.01 0.46 -0.75 4.13 4.26 1u4dA1 VAL 318 HB 0.37 0.13 0.15 -0.04 2.12 2.73 1u4dA1 VAL 318 HG13 -0.46 -0.04 -0.07 -0.04 0.97 0.36 1u4dA1 VAL 318 HG23 0.06 0.07 0.02 -0.04 0.95 1.06 1u4dA1 THR 319 H 0.27 0.64 -0.14 -0.55 8.28 8.51 1u4dA1 THR 319 HA 0.30 -0.12 0.48 -0.75 4.39 4.29 1u4dA1 THR 319 HB -0.02 0.19 0.11 -0.04 4.32 4.55 1u4dA1 THR 319 HG23 0.05 -0.06 -0.22 -0.04 1.22 0.96 1u4dA1 LEU 320 H -0.17 0.67 -0.10 -0.55 8.37 8.22 1u4dA1 LEU 320 HA 0.01 -0.03 0.47 -0.75 4.35 4.05 1u4dA1 LEU 320 HB2 -0.19 0.21 0.17 -0.04 1.64 1.79 1u4dA1 LEU 320 HB3 -0.08 -0.05 -0.10 -0.04 1.64 1.37 1u4dA1 LEU 320 HG -0.90 0.09 0.01 -0.04 1.64 0.80 1u4dA1 LEU 320 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.65 1u4dA1 LEU 320 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1u4dA1 TRP 321 H 0.31 0.62 -0.15 -0.55 7.97 8.21 1u4dA1 TRP 321 HA 0.08 0.00 0.44 -0.75 4.62 4.39 1u4dA1 TRP 321 HB2 0.33 0.06 0.08 -0.04 3.23 3.67 1u4dA1 TRP 321 HB3 0.13 0.13 0.15 -0.04 3.23 3.60 1u4dA1 TRP 321 HD1 0.27 0.01 -0.08 -0.04 7.22 7.38 1u4dA1 TRP 321 HE1 -0.06 0.42 -0.06 -0.04 10.20 10.46 1u4dA1 TRP 321 HE3 -0.10 0.11 -0.28 -0.04 7.59 7.28 1u4dA1 TRP 321 HZ2 -0.19 0.01 -0.05 -0.04 7.44 7.17 1u4dA1 TRP 321 HZ3 -0.16 0.03 -0.65 -0.04 7.13 6.30 1u4dA1 TRP 321 HH2 -0.19 0.01 -0.20 -0.04 7.19 6.77 1u4dA1 GLU 322 H 0.32 0.58 -0.15 -0.55 8.60 8.81 1u4dA1 GLU 322 HA 0.01 0.06 0.40 -0.75 4.29 4.01 1u4dA1 GLU 322 HB2 0.19 0.15 0.20 -0.04 2.09 2.59 1u4dA1 GLU 322 HB3 0.13 -0.11 -0.03 -0.04 1.99 1.94 1u4dA1 GLU 322 HG2 0.36 0.21 0.04 -0.04 2.34 2.90 1u4dA1 GLU 322 HG3 0.42 0.24 0.05 -0.04 2.34 3.00 1u4dA1 MET 323 H 0.03 0.52 -0.17 -0.55 8.47 8.30 1u4dA1 MET 323 HA -0.16 -0.01 0.46 -0.75 4.52 4.05 1u4dA1 MET 323 HB2 0.03 0.21 0.18 -0.04 2.15 2.52 1u4dA1 MET 323 HB3 -0.28 -0.06 -0.01 -0.04 2.03 1.65 1u4dA1 MET 323 HG2 -0.06 -0.09 -0.02 -0.04 2.63 2.42 1u4dA1 MET 323 HG3 -0.00 0.26 0.03 -0.04 2.56 2.81 1u4dA1 MET 323 HE3 0.00 -0.02 -0.21 -0.04 2.10 1.83 1u4dA1 PHE 324 H -0.04 0.49 -0.18 -0.55 8.34 8.06 1u4dA1 PHE 324 HA -0.46 0.09 0.34 -0.75 4.62 3.83 1u4dA1 PHE 324 HB2 -0.23 0.12 0.07 -0.04 3.15 3.07 1u4dA1 PHE 324 HB3 -0.27 -0.02 0.05 -0.04 3.06 2.79 1u4dA1 PHE 324 HD2 -0.13 0.17 0.03 -0.04 7.28 7.31 1u4dA1 PHE 324 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.24 1u4dA1 PHE 324 HZ -0.03 -0.03 -0.12 -0.04 7.32 7.11 1u4dA1 THR 325 H -0.50 0.34 -0.30 -0.55 8.28 7.28 1u4dA1 THR 325 HA -0.47 0.14 0.82 -0.75 4.39 4.13 1u4dA1 THR 325 HB -0.51 -0.08 0.14 -0.04 4.32 3.83 1u4dA1 THR 325 HG23 -1.43 -0.00 0.00 -0.04 1.22 -0.25 1u4dA1 TYR 326 H -0.59 0.30 -0.42 -0.55 8.29 7.04 1u4dA1 TYR 326 HA -0.13 0.09 0.31 -0.75 4.56 4.08 1u4dA1 TYR 326 HB2 -0.06 0.08 0.05 -0.04 3.06 3.09 1u4dA1 TYR 326 HB3 -0.02 0.13 0.19 -0.04 2.98 3.23 1u4dA1 TYR 326 HD2 -0.07 0.03 -0.13 -0.04 7.15 6.94 1u4dA1 TYR 326 HE2 -0.05 0.04 -0.08 -0.04 6.85 6.72 1u4dA1 GLY 327 H -0.12 0.56 -0.02 -0.55 8.43 8.30 1u4dA1 GLY 327 HA2 0.03 -0.08 0.22 -0.51 4.01 3.67 1u4dA1 GLY 327 HA3 0.03 0.10 0.56 -0.51 4.01 4.19 1u4dA1 GLN 328 H -0.16 0.10 -0.21 -0.55 8.47 7.66 1u4dA1 GLN 328 HA 0.04 0.06 0.62 -0.75 4.36 4.33 1u4dA1 GLN 328 HB2 -0.48 -0.02 0.00 -0.04 2.15 1.62 1u4dA1 GLN 328 HB3 0.10 0.01 -0.05 -0.04 2.02 2.04 1u4dA1 GLN 328 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 1u4dA1 GLN 328 HG3 -0.13 0.22 0.00 -0.04 2.39 2.44 1u4dA1 GLN 328 HE21 0.06 -0.03 -0.00 -0.04 6.97 6.96 1u4dA1 GLN 328 HE22 0.12 0.00 -0.01 -0.04 7.69 7.76 1u4dA1 GLU 329 H 0.13 0.11 0.11 -0.55 8.60 8.40 1u4dA1 GLU 329 HA 0.19 0.15 0.68 -0.75 4.29 4.55 1u4dA1 GLU 329 HB2 0.14 0.03 0.08 -0.04 2.09 2.30 1u4dA1 GLU 329 HB3 0.10 -0.08 0.11 -0.04 1.99 2.08 1u4dA1 GLU 329 HG2 0.06 0.16 -0.34 -0.04 2.34 2.18 1u4dA1 GLU 329 HG3 0.21 0.01 -0.01 -0.04 2.34 2.50 1u4dA1 PRO 330 HA -0.74 0.03 0.43 -0.51 4.44 3.66 1u4dA1 PRO 330 HB2 -0.69 0.14 -0.06 -0.04 2.28 1.63 1u4dA1 PRO 330 HB3 -0.80 0.06 0.04 -0.04 2.02 1.27 1u4dA1 PRO 330 HG2 -1.36 -0.06 -0.02 -0.04 2.03 0.55 1u4dA1 PRO 330 HG3 -1.33 0.05 -0.04 -0.04 2.03 0.67 1u4dA1 PRO 330 HD2 -0.13 0.01 0.18 -0.04 3.68 3.70 1u4dA1 PRO 330 HD3 0.07 0.28 0.11 -0.04 3.65 4.08 1u4dA1 TRP 331 H -0.84 0.14 0.14 -0.55 7.97 6.86 1u4dA1 TRP 331 HA -0.16 0.04 0.25 -0.75 4.62 3.99 1u4dA1 TRP 331 HB2 -0.18 0.12 -0.17 -0.04 3.23 2.95 1u4dA1 TRP 331 HB3 -0.13 -0.06 0.07 -0.04 3.23 3.07 1u4dA1 TRP 331 HD1 -0.31 0.12 -0.11 -0.04 7.22 6.89 1u4dA1 TRP 331 HE1 -0.36 0.10 -0.06 -0.04 10.20 9.84 1u4dA1 TRP 331 HE3 -0.15 -0.02 -0.06 -0.04 7.59 7.32 1u4dA1 TRP 331 HZ2 -0.36 0.08 -0.21 -0.04 7.44 6.91 1u4dA1 TRP 331 HZ3 -0.15 -0.01 -0.12 -0.04 7.13 6.82 1u4dA1 TRP 331 HH2 -0.20 0.01 -0.43 -0.04 7.19 6.53 1u4dA1 ILE 332 H -0.00 0.18 -0.19 -0.55 8.25 7.69 1u4dA1 ILE 332 HA 0.09 -0.00 0.14 -0.75 4.18 3.65 1u4dA1 ILE 332 HB 0.07 0.11 0.05 -0.04 1.89 2.08 1u4dA1 ILE 332 HG12 0.06 0.00 -0.28 -0.04 1.49 1.24 1u4dA1 ILE 332 HG13 0.08 -0.07 -0.01 -0.04 1.21 1.18 1u4dA1 ILE 332 HG23 0.05 -0.01 0.03 -0.04 0.93 0.96 1u4dA1 ILE 332 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.89 1u4dA1 GLY 333 H 0.09 0.12 0.16 -0.55 8.43 8.26 1u4dA1 GLY 333 HA2 0.07 -0.03 0.34 -0.51 4.01 3.88 1u4dA1 GLY 333 HA3 0.06 0.08 0.43 -0.51 4.01 4.06 1u4dA1 LEU 334 H 0.10 0.55 -0.20 -0.55 8.37 8.27 1u4dA1 LEU 334 HA 0.02 0.09 0.85 -0.75 4.35 4.56 1u4dA1 LEU 334 HB2 0.04 0.08 -0.02 -0.04 1.64 1.71 1u4dA1 LEU 334 HB3 -0.04 -0.12 -0.01 -0.04 1.64 1.43 1u4dA1 LEU 334 HG 0.18 0.11 -0.24 -0.04 1.64 1.65 1u4dA1 LEU 334 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 1u4dA1 LEU 334 HD23 0.06 -0.02 -0.24 -0.04 0.89 0.65 1u4dA1 ASN 335 H -0.02 0.08 0.15 -0.55 8.53 8.19 1u4dA1 ASN 335 HA 0.02 0.24 0.76 -0.75 4.76 5.03 1u4dA1 ASN 335 HB2 -0.04 -0.02 0.18 -0.04 2.88 2.97 1u4dA1 ASN 335 HB3 0.01 0.11 0.08 -0.04 2.79 2.95 1u4dA1 ASN 335 HD21 -0.04 0.03 0.04 -0.04 7.03 7.03 1u4dA1 ASN 335 HD22 -0.01 0.08 0.05 -0.04 7.74 7.82 1u4dA1 GLY 336 H -0.29 0.21 0.16 -0.55 8.43 7.96 1u4dA1 GLY 336 HA2 -0.45 0.13 0.30 -0.51 4.01 3.48 1u4dA1 GLY 336 HA3 -1.26 0.13 0.35 -0.51 4.01 2.72 1u4dA1 SER 337 H -0.24 0.03 -0.30 -0.55 8.46 7.40 1u4dA1 SER 337 HA -0.19 0.17 0.45 -0.75 4.49 4.16 1u4dA1 SER 337 HB2 -0.14 0.06 0.05 -0.04 3.95 3.88 1u4dA1 SER 337 HB3 -0.12 -0.06 0.05 -0.04 3.93 3.76 1u4dA1 GLN 338 H -0.14 0.13 -0.14 -0.55 8.47 7.76 1u4dA1 GLN 338 HA -0.06 0.12 0.61 -0.75 4.36 4.28 1u4dA1 GLN 338 HB2 -0.06 0.05 0.10 -0.04 2.15 2.20 1u4dA1 GLN 338 HB3 -0.05 -0.00 0.07 -0.04 2.02 1.99 1u4dA1 GLN 338 HG2 -0.10 0.08 0.18 -0.04 2.40 2.52 1u4dA1 GLN 338 HG3 -0.08 0.09 0.03 -0.04 2.39 2.39 1u4dA1 GLN 338 HE21 -0.01 0.05 0.04 -0.04 6.97 7.00 1u4dA1 GLN 338 HE22 -0.03 0.02 0.03 -0.04 7.69 7.67 1u4dA1 ILE 339 H -0.26 0.37 -0.31 -0.55 8.25 7.50 1u4dA1 ILE 339 HA -0.77 0.04 0.24 -0.75 4.18 2.94 1u4dA1 ILE 339 HB -0.31 0.05 0.00 -0.04 1.89 1.59 1u4dA1 ILE 339 HG12 -0.59 -0.01 -0.09 -0.04 1.49 0.76 1u4dA1 ILE 339 HG13 -0.24 -0.03 -0.19 -0.04 1.21 0.72 1u4dA1 ILE 339 HG23 -0.62 0.02 -0.21 -0.04 0.93 0.08 1u4dA1 ILE 339 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 1u4dA1 LEU 340 H -0.26 0.38 -0.21 -0.55 8.37 7.73 1u4dA1 LEU 340 HA -0.22 0.06 0.32 -0.75 4.35 3.77 1u4dA1 LEU 340 HB2 -0.18 0.07 0.10 -0.04 1.64 1.59 1u4dA1 LEU 340 HB3 -0.16 0.05 0.15 -0.04 1.64 1.65 1u4dA1 LEU 340 HG -0.09 -0.03 -0.27 -0.04 1.64 1.20 1u4dA1 LEU 340 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.78 1u4dA1 LEU 340 HD23 -0.11 0.00 -0.09 -0.04 0.89 0.65 1u4dA1 HIS 341 H -0.08 0.43 -0.29 -0.55 8.41 7.92 1u4dA1 HIS 341 HA -0.12 -0.02 0.37 -0.75 4.63 4.11 1u4dA1 HIS 341 HB2 -0.12 0.03 0.12 -0.04 3.26 3.25 1u4dA1 HIS 341 HB3 -0.15 0.10 0.16 -0.04 3.20 3.26 1u4dA1 HIS 341 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.82 1u4dA1 HIS 341 HE1 -0.05 0.02 -0.04 -0.04 7.75 7.63 1u4dA1 LYS 342 H -0.28 0.54 -0.20 -0.55 8.42 7.93 1u4dA1 LYS 342 HA -0.34 -0.04 0.39 -0.75 4.32 3.57 1u4dA1 LYS 342 HB2 -0.69 0.13 0.17 -0.04 1.87 1.44 1u4dA1 LYS 342 HB3 -0.53 -0.01 -0.05 -0.04 1.79 1.16 1u4dA1 LYS 342 HG2 -0.23 -0.05 0.01 -0.04 1.46 1.15 1u4dA1 LYS 342 HG3 -0.26 0.08 0.04 -0.04 1.46 1.28 1u4dA1 LYS 342 HD2 -0.19 -0.03 -0.10 -0.04 1.69 1.32 1u4dA1 LYS 342 HD3 -0.20 0.01 -0.07 -0.04 1.68 1.38 1u4dA1 LYS 342 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1u4dA1 LYS 342 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1u4dA1 ILE 343 H -0.33 0.63 -0.03 -0.55 8.25 7.97 1u4dA1 ILE 343 HA -0.03 0.26 0.43 -0.75 4.18 4.08 1u4dA1 ILE 343 HB 0.19 0.03 0.05 -0.04 1.89 2.12 1u4dA1 ILE 343 HG12 -0.23 0.06 0.06 -0.04 1.49 1.33 1u4dA1 ILE 343 HG13 -0.14 -0.04 -0.14 -0.04 1.21 0.85 1u4dA1 ILE 343 HG23 -0.23 0.05 -0.04 -0.04 0.93 0.66 1u4dA1 ILE 343 HD13 -0.22 -0.02 -0.12 -0.04 0.88 0.48 1u4dA1 ASP 344 H -0.11 0.53 -0.07 -0.55 8.40 8.20 1u4dA1 ASP 344 HA 0.06 0.09 0.61 -0.75 4.63 4.63 1u4dA1 ASP 344 HB2 -0.07 -0.05 0.13 -0.04 2.71 2.68 1u4dA1 ASP 344 HB3 -0.04 0.05 0.16 -0.04 2.70 2.82 1u4dA1 LYS 345 H -0.05 0.44 0.18 -0.55 8.42 8.44 1u4dA1 LYS 345 HA -0.03 0.11 0.59 -0.75 4.32 4.23 1u4dA1 LYS 345 HB2 0.16 0.13 0.17 -0.04 1.87 2.29 1u4dA1 LYS 345 HB3 0.08 -0.04 0.03 -0.04 1.79 1.82 1u4dA1 LYS 345 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.37 1u4dA1 LYS 345 HG3 0.14 -0.03 0.05 -0.04 1.46 1.58 1u4dA1 LYS 345 HD2 0.07 -0.02 0.00 -0.04 1.69 1.71 1u4dA1 LYS 345 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 1u4dA1 LYS 345 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1u4dA1 LYS 345 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1u4dA1 GLU 346 H -0.17 0.37 0.07 -0.55 8.60 8.33 1u4dA1 GLU 346 HA -0.09 0.15 0.82 -0.75 4.29 4.41 1u4dA1 GLU 346 HB2 -0.20 0.13 0.16 -0.04 2.09 2.14 1u4dA1 GLU 346 HB3 -0.12 -0.05 0.15 -0.04 1.99 1.94 1u4dA1 GLU 346 HG2 -0.19 0.00 -0.06 -0.04 2.34 2.05 1u4dA1 GLU 346 HG3 -0.56 0.02 -0.09 -0.04 2.34 1.67 1u4dA1 GLY 347 H -0.06 0.08 -0.58 -0.55 8.43 7.32 1u4dA1 GLY 347 HA2 0.02 0.20 0.25 -0.51 4.01 3.96 1u4dA1 GLY 347 HA3 -0.01 -0.06 0.26 -0.51 4.01 3.69 1u4dA1 GLU 348 H -0.04 0.40 -0.35 -0.55 8.60 8.07 1u4dA1 GLU 348 HA 0.05 0.04 0.49 -0.75 4.29 4.11 1u4dA1 GLU 348 HB2 -0.01 0.00 0.00 -0.04 2.09 2.05 1u4dA1 GLU 348 HB3 0.10 -0.09 -0.19 -0.04 1.99 1.77 1u4dA1 GLU 348 HG2 0.19 0.09 -0.04 -0.04 2.34 2.55 1u4dA1 GLU 348 HG3 0.07 -0.00 0.04 -0.04 2.34 2.41 1u4dA1 ARG 349 H 0.07 0.16 0.15 -0.55 8.46 8.29 1u4dA1 ARG 349 HA -0.09 0.14 0.74 -0.75 4.34 4.38 1u4dA1 ARG 349 HB2 0.08 -0.05 -0.04 -0.04 1.90 1.85 1u4dA1 ARG 349 HB3 -0.05 0.01 0.02 -0.04 1.80 1.74 1u4dA1 ARG 349 HG2 0.07 0.12 -0.47 -0.04 1.67 1.35 1u4dA1 ARG 349 HG3 0.12 -0.05 -0.08 -0.04 1.67 1.63 1u4dA1 ARG 349 HD2 -0.13 -0.08 0.01 -0.04 3.22 2.97 1u4dA1 ARG 349 HD3 -0.05 0.12 0.03 -0.04 3.22 3.27 1u4dA1 LEU 350 H -0.98 0.12 0.06 -0.55 8.37 7.02 1u4dA1 LEU 350 HA -0.87 0.04 0.50 -0.75 4.35 3.26 1u4dA1 LEU 350 HB2 -1.17 0.00 0.04 -0.04 1.64 0.47 1u4dA1 LEU 350 HB3 -1.89 0.05 0.04 -0.04 1.64 -0.19 1u4dA1 LEU 350 HG -1.43 -0.01 0.04 -0.04 1.64 0.20 1u4dA1 LEU 350 HD13 -1.49 0.02 -0.01 -0.04 0.93 -0.60 1u4dA1 LEU 350 HD23 -2.38 -0.00 0.01 -0.04 0.89 -1.53 1u4dA1 PRO 351 HA 0.10 0.10 0.53 -0.51 4.44 4.66 1u4dA1 PRO 351 HB2 0.01 0.07 -0.04 -0.04 2.28 2.27 1u4dA1 PRO 351 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 1u4dA1 PRO 351 HG2 0.20 0.03 -0.08 -0.04 2.03 2.14 1u4dA1 PRO 351 HG3 0.02 0.00 0.03 -0.04 2.03 2.04 1u4dA1 PRO 351 HD2 -0.18 0.03 0.17 -0.04 3.68 3.66 1u4dA1 PRO 351 HD3 -0.25 0.15 0.20 -0.04 3.65 3.71 1u4dA1 ARG 352 H -0.31 0.06 0.08 -0.55 8.46 7.74 1u4dA1 ARG 352 HA -0.81 0.08 0.37 -0.75 4.34 3.22 1u4dA1 ARG 352 HB2 -1.25 -0.03 0.10 -0.04 1.90 0.67 1u4dA1 ARG 352 HB3 -0.38 -0.07 0.09 -0.04 1.80 1.40 1u4dA1 ARG 352 HG2 -0.26 0.27 -0.16 -0.04 1.67 1.48 1u4dA1 ARG 352 HG3 -0.50 -0.05 -0.00 -0.04 1.67 1.09 1u4dA1 ARG 352 HD2 -0.12 0.27 -0.02 -0.04 3.22 3.31 1u4dA1 ARG 352 HD3 -0.14 -0.10 -0.05 -0.04 3.22 2.90 1u4dA1 PRO 353 HA -0.18 -0.01 0.48 -0.51 4.44 4.22 1u4dA1 PRO 353 HB2 -0.16 0.03 -0.09 -0.04 2.28 2.02 1u4dA1 PRO 353 HB3 -0.38 0.09 -0.15 -0.04 2.02 1.54 1u4dA1 PRO 353 HG2 -0.18 -0.04 -0.02 -0.04 2.03 1.75 1u4dA1 PRO 353 HG3 -0.73 0.07 0.03 -0.04 2.03 1.36 1u4dA1 PRO 353 HD2 -0.09 -0.01 0.16 -0.04 3.68 3.70 1u4dA1 PRO 353 HD3 0.20 0.27 0.20 -0.04 3.65 4.28 1u4dA1 GLU 354 H -0.09 0.08 0.16 -0.55 8.60 8.21 1u4dA1 GLU 354 HA -0.05 -0.01 0.44 -0.75 4.29 3.91 1u4dA1 GLU 354 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1u4dA1 GLU 354 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1u4dA1 GLU 354 HG2 0.00 0.01 -0.08 -0.04 2.34 2.23 1u4dA1 GLU 354 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1u4dA1 ASP 355 H -0.03 0.08 0.16 -0.55 8.40 8.07 1u4dA1 ASP 355 HA -0.00 -0.05 0.30 -0.75 4.63 4.13 1u4dA1 ASP 355 HB2 0.05 0.29 -0.06 -0.04 2.71 2.94 1u4dA1 ASP 355 HB3 0.04 -0.07 0.16 -0.04 2.70 2.79 1u4dA1 CYS 356 H -0.05 0.50 -0.50 -0.55 8.50 7.90 1u4dA1 CYS 356 HA 0.06 0.08 0.63 -0.75 4.58 4.59 1u4dA1 CYS 356 HB2 -0.03 0.06 0.00 -0.04 2.97 2.96 1u4dA1 CYS 356 HB3 -0.11 0.14 0.08 -0.04 2.97 3.03 1u4dA1 PRO 357 HA -0.02 0.09 0.46 -0.51 4.44 4.45 1u4dA1 PRO 357 HB2 -0.03 -0.12 0.03 -0.04 2.28 2.12 1u4dA1 PRO 357 HB3 -0.00 0.09 0.14 -0.04 2.02 2.20 1u4dA1 PRO 357 HG2 -0.08 -0.06 0.09 -0.04 2.03 1.94 1u4dA1 PRO 357 HG3 0.04 0.07 0.11 -0.04 2.03 2.20 1u4dA1 PRO 357 HD2 -0.02 0.09 0.27 -0.04 3.68 3.97 1u4dA1 PRO 357 HD3 0.06 0.32 0.29 -0.04 3.65 4.28 1u4dA1 GLN 358 H -0.01 0.16 0.18 -0.55 8.47 8.26 1u4dA1 GLN 358 HA 0.04 0.14 0.30 -0.75 4.36 4.08 1u4dA1 GLN 358 HB2 0.00 0.04 0.15 -0.04 2.15 2.30 1u4dA1 GLN 358 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1u4dA1 GLN 358 HG2 0.01 0.02 -0.00 -0.04 2.40 2.39 1u4dA1 GLN 358 HG3 -0.00 0.00 -0.13 -0.04 2.39 2.21 1u4dA1 GLN 358 HE21 0.23 0.04 -0.02 -0.04 6.97 7.18 1u4dA1 GLN 358 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 1u4dA1 ASP 359 H -0.03 0.09 -0.11 -0.55 8.40 7.80 1u4dA1 ASP 359 HA -0.07 0.10 0.46 -0.75 4.63 4.37 1u4dA1 ASP 359 HB2 -0.03 0.09 0.06 -0.04 2.71 2.79 1u4dA1 ASP 359 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 1u4dA1 ILE 360 H -0.12 0.14 -0.32 -0.55 8.25 7.41 1u4dA1 ILE 360 HA -0.18 0.09 0.50 -0.75 4.18 3.83 1u4dA1 ILE 360 HB -0.44 0.12 0.05 -0.04 1.89 1.59 1u4dA1 ILE 360 HG12 -0.13 -0.12 -0.04 -0.04 1.49 1.17 1u4dA1 ILE 360 HG13 -0.27 0.04 0.02 -0.04 1.21 0.95 1u4dA1 ILE 360 HG23 -1.11 0.00 -0.12 -0.04 0.93 -0.34 1u4dA1 ILE 360 HD13 -0.08 0.01 -0.05 -0.04 0.88 0.72 1u4dA1 TYR 361 H -0.04 0.51 -0.13 -0.55 8.29 8.07 1u4dA1 TYR 361 HA -0.21 0.02 0.40 -0.75 4.56 4.02 1u4dA1 TYR 361 HB2 -0.11 0.06 0.02 -0.04 3.06 2.99 1u4dA1 TYR 361 HB3 -0.10 0.05 0.09 -0.04 2.98 2.98 1u4dA1 TYR 361 HD2 -0.02 -0.00 -0.03 -0.04 7.15 7.05 1u4dA1 TYR 361 HE2 0.18 0.07 -0.16 -0.04 6.85 6.89 1u4dA1 ASN 362 H -0.11 0.57 -0.23 -0.55 8.53 8.21 1u4dA1 ASN 362 HA -0.32 0.00 0.24 -0.75 4.76 3.94 1u4dA1 ASN 362 HB2 -0.16 0.06 0.07 -0.04 2.88 2.81 1u4dA1 ASN 362 HB3 -0.21 -0.04 -0.03 -0.04 2.79 2.48 1u4dA1 ASN 362 HD21 -0.04 -0.07 -0.09 -0.04 7.03 6.79 1u4dA1 ASN 362 HD22 -0.08 -0.02 -0.07 -0.04 7.74 7.53 1u4dA1 VAL 363 H -0.23 0.36 -0.32 -0.55 8.24 7.51 1u4dA1 VAL 363 HA -0.28 -0.00 0.54 -0.75 4.13 3.62 1u4dA1 VAL 363 HB -0.15 0.17 0.13 -0.04 2.12 2.23 1u4dA1 VAL 363 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 1u4dA1 VAL 363 HG23 -0.07 0.03 -0.01 -0.04 0.95 0.85 1u4dA1 MET 364 H -0.43 0.42 -0.15 -0.55 8.47 7.76 1u4dA1 MET 364 HA -0.85 -0.03 0.41 -0.75 4.52 3.30 1u4dA1 MET 364 HB2 -0.74 0.14 0.16 -0.04 2.15 1.67 1u4dA1 MET 364 HB3 -1.84 -0.01 -0.05 -0.04 2.03 0.08 1u4dA1 MET 364 HG2 -0.36 0.02 0.04 -0.04 2.63 2.29 1u4dA1 MET 364 HG3 -0.31 0.07 -0.01 -0.04 2.56 2.27 1u4dA1 MET 364 HE3 -0.10 -0.02 -0.23 -0.04 2.10 1.70 1u4dA1 VAL 365 H -0.76 0.57 -0.09 -0.55 8.24 7.41 1u4dA1 VAL 365 HA -0.25 0.03 0.31 -0.75 4.13 3.46 1u4dA1 VAL 365 HB -0.41 0.09 0.09 -0.04 2.12 1.85 1u4dA1 VAL 365 HG13 -0.11 -0.01 -0.15 -0.04 0.97 0.66 1u4dA1 VAL 365 HG23 -0.70 0.02 -0.02 -0.04 0.95 0.21 1u4dA1 GLN 366 H -0.36 0.44 -0.26 -0.55 8.47 7.74 1u4dA1 GLN 366 HA -0.13 0.02 0.46 -0.75 4.36 3.95 1u4dA1 GLN 366 HB2 -0.25 0.09 0.11 -0.04 2.15 2.06 1u4dA1 GLN 366 HB3 -0.15 -0.02 0.02 -0.04 2.02 1.83 1u4dA1 GLN 366 HG2 -0.20 -0.05 0.03 -0.04 2.40 2.14 1u4dA1 GLN 366 HG3 -0.26 0.10 0.06 -0.04 2.39 2.25 1u4dA1 GLN 366 HE21 -1.24 -0.07 -0.02 -0.04 6.97 5.59 1u4dA1 GLN 366 HE22 -0.29 0.03 0.00 -0.04 7.69 7.39 1u4dA1 CYS 367 H -0.39 0.48 -0.13 -0.55 8.50 7.91 1u4dA1 CYS 367 HA -0.08 -0.02 0.54 -0.75 4.58 4.26 1u4dA1 CYS 367 HB2 -0.78 0.22 0.20 -0.04 2.97 2.57 1u4dA1 CYS 367 HB3 -0.19 0.01 0.04 -0.04 2.97 2.79 1u4dA1 TRP 368 H -0.31 0.31 -0.50 -0.55 7.97 6.91 1u4dA1 TRP 368 HA -0.69 0.12 0.72 -0.75 4.62 4.02 1u4dA1 TRP 368 HB2 -0.37 0.08 0.08 -0.04 3.23 2.99 1u4dA1 TRP 368 HB3 -0.72 -0.05 0.13 -0.04 3.23 2.55 1u4dA1 TRP 368 HD1 -1.63 0.06 -0.16 -0.04 7.22 5.45 1u4dA1 TRP 368 HE1 -0.49 -0.07 -0.10 -0.04 10.20 9.50 1u4dA1 TRP 368 HE3 -0.28 0.03 -0.11 -0.04 7.59 7.19 1u4dA1 TRP 368 HZ2 -0.18 0.01 -0.39 -0.04 7.44 6.84 1u4dA1 TRP 368 HZ3 -0.07 0.14 -0.12 -0.04 7.13 7.03 1u4dA1 TRP 368 HH2 -0.07 -0.00 -0.11 -0.04 7.19 6.97 1u4dA1 ALA 369 H 0.11 0.33 -0.46 -0.55 8.40 7.83 1u4dA1 ALA 369 HA 0.17 -0.00 0.51 -0.75 4.34 4.26 1u4dA1 ALA 369 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 1u4dA1 HIS 370 H 0.27 0.08 0.15 -0.55 8.41 8.36 1u4dA1 HIS 370 HA 0.21 0.13 0.36 -0.75 4.63 4.57 1u4dA1 HIS 370 HB2 0.10 0.10 0.17 -0.04 3.26 3.60 1u4dA1 HIS 370 HB3 0.07 -0.11 0.16 -0.04 3.20 3.27 1u4dA1 HIS 370 HD2 0.02 0.13 0.09 -0.04 6.97 7.17 1u4dA1 HIS 370 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.61 1u4dA1 LYS 371 H 0.13 0.04 -0.11 -0.55 8.42 7.92 1u4dA1 LYS 371 HA -0.04 0.14 0.40 -0.75 4.32 4.06 1u4dA1 LYS 371 HB2 0.06 -0.03 0.10 -0.04 1.87 1.97 1u4dA1 LYS 371 HB3 0.04 -0.12 -0.01 -0.04 1.79 1.65 1u4dA1 LYS 371 HG2 0.08 0.05 0.00 -0.04 1.46 1.56 1u4dA1 LYS 371 HG3 0.11 0.01 0.04 -0.04 1.46 1.58 1u4dA1 LYS 371 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1u4dA1 LYS 371 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1u4dA1 LYS 371 HE2 0.06 0.02 0.00 -0.04 2.99 3.03 1u4dA1 LYS 371 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1u4dA1 PRO 372 HA 0.06 0.16 0.37 -0.51 4.44 4.52 1u4dA1 PRO 372 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1u4dA1 PRO 372 HB3 0.03 -0.08 0.06 -0.04 2.02 1.98 1u4dA1 PRO 372 HG2 -0.06 0.03 0.07 -0.04 2.03 2.03 1u4dA1 PRO 372 HG3 -0.07 0.02 0.08 -0.04 2.03 2.01 1u4dA1 PRO 372 HD2 -0.05 0.02 0.23 -0.04 3.68 3.84 1u4dA1 PRO 372 HD3 -0.14 0.39 0.32 -0.04 3.65 4.18 1u4dA1 GLU 373 H 0.03 0.03 -0.41 -0.55 8.60 7.71 1u4dA1 GLU 373 HA 0.04 0.08 0.19 -0.75 4.29 3.84 1u4dA1 GLU 373 HB2 0.03 -0.02 0.01 -0.04 2.09 2.06 1u4dA1 GLU 373 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 1u4dA1 GLU 373 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1u4dA1 GLU 373 HG3 0.03 0.01 -0.02 -0.04 2.34 2.32 1u4dA1 ASP 374 H 0.05 0.20 -0.23 -0.55 8.40 7.87 1u4dA1 ASP 374 HA 0.03 0.08 0.67 -0.75 4.63 4.66 1u4dA1 ASP 374 HB2 0.06 0.09 0.01 -0.04 2.71 2.83 1u4dA1 ASP 374 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 1u4dA1 ARG 375 H 0.06 0.32 -0.36 -0.55 8.46 7.93 1u4dA1 ARG 375 HA 0.03 0.26 0.57 -0.75 4.34 4.45 1u4dA1 ARG 375 HB2 0.09 0.19 0.21 -0.04 1.90 2.35 1u4dA1 ARG 375 HB3 0.05 -0.06 0.05 -0.04 1.80 1.80 1u4dA1 ARG 375 HG2 0.18 0.05 0.09 -0.04 1.67 1.95 1u4dA1 ARG 375 HG3 0.11 0.08 0.01 -0.04 1.67 1.83 1u4dA1 ARG 375 HD2 0.37 0.22 -0.17 -0.04 3.22 3.60 1u4dA1 ARG 375 HD3 0.17 -0.03 -0.29 -0.04 3.22 3.02 1u4dA1 PRO 376 HA 0.02 0.02 0.53 -0.51 4.44 4.51 1u4dA1 PRO 376 HB2 0.08 -0.02 -0.03 -0.04 2.28 2.26 1u4dA1 PRO 376 HB3 0.20 0.01 0.06 -0.04 2.02 2.24 1u4dA1 PRO 376 HG2 -0.06 -0.01 0.01 -0.04 2.03 1.93 1u4dA1 PRO 376 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.97 1u4dA1 PRO 376 HD2 -0.03 0.16 0.10 -0.04 3.68 3.86 1u4dA1 PRO 376 HD3 -0.02 0.22 0.11 -0.04 3.65 3.92 1u4dA1 THR 377 H -0.03 0.06 0.17 -0.55 8.28 7.93 1u4dA1 THR 377 HA -0.09 0.18 0.55 -0.75 4.39 4.27 1u4dA1 THR 377 HB 0.00 -0.03 0.17 -0.04 4.32 4.42 1u4dA1 THR 377 HG23 -0.01 0.05 0.09 -0.04 1.22 1.31 1u4dA1 PHE 378 H 0.11 0.20 0.15 -0.55 8.34 8.24 1u4dA1 PHE 378 HA -0.14 0.14 0.41 -0.75 4.62 4.28 1u4dA1 PHE 378 HB2 -0.03 0.00 0.05 -0.04 3.15 3.13 1u4dA1 PHE 378 HB3 -0.10 0.21 0.07 -0.04 3.06 3.20 1u4dA1 PHE 378 HD2 -0.22 -0.02 0.02 -0.04 7.28 7.02 1u4dA1 PHE 378 HE2 -0.20 0.02 -0.03 -0.04 7.38 7.13 1u4dA1 PHE 378 HZ 0.12 0.05 -0.36 -0.04 7.32 7.09 1u4dA1 VAL 379 H 0.05 0.07 -0.11 -0.55 8.24 7.70 1u4dA1 VAL 379 HA 0.01 0.14 0.47 -0.75 4.13 3.99 1u4dA1 VAL 379 HB -0.02 -0.06 0.11 -0.04 2.12 2.11 1u4dA1 VAL 379 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 1u4dA1 VAL 379 HG23 0.02 0.02 0.05 -0.04 0.95 1.01 1u4dA1 ALA 380 H -0.07 0.06 -0.18 -0.55 8.40 7.66 1u4dA1 ALA 380 HA -0.30 0.06 0.42 -0.75 4.34 3.76 1u4dA1 ALA 380 HB3 -0.15 0.05 0.07 -0.04 1.41 1.34 1u4dA1 LEU 381 H -0.08 0.43 -0.27 -0.55 8.37 7.91 1u4dA1 LEU 381 HA 0.20 0.05 0.44 -0.75 4.35 4.28 1u4dA1 LEU 381 HB2 -0.14 0.03 0.11 -0.04 1.64 1.60 1u4dA1 LEU 381 HB3 -0.09 -0.01 -0.09 -0.04 1.64 1.40 1u4dA1 LEU 381 HG -0.11 0.08 -0.10 -0.04 1.64 1.47 1u4dA1 LEU 381 HD13 -0.67 -0.02 -0.11 -0.04 0.93 0.10 1u4dA1 LEU 381 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.93 1u4dA1 ARG 382 H -0.02 0.60 -0.17 -0.55 8.46 8.32 1u4dA1 ARG 382 HA 0.06 0.00 0.45 -0.75 4.34 4.09 1u4dA1 ARG 382 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 1u4dA1 ARG 382 HB3 -0.00 0.21 0.20 -0.04 1.80 2.16 1u4dA1 ARG 382 HG2 0.02 -0.03 -0.21 -0.04 1.67 1.41 1u4dA1 ARG 382 HG3 0.05 -0.01 0.04 -0.04 1.67 1.70 1u4dA1 ARG 382 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1u4dA1 ARG 382 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 1u4dA1 ASP 383 H -0.13 0.31 -0.37 -0.55 8.40 7.67 1u4dA1 ASP 383 HA -0.05 0.03 0.46 -0.75 4.63 4.31 1u4dA1 ASP 383 HB2 -0.34 0.08 0.18 -0.04 2.71 2.59 1u4dA1 ASP 383 HB3 -0.21 -0.03 -0.01 -0.04 2.70 2.41 1u4dA1 PHE 384 H -0.35 0.76 0.09 -0.55 8.34 8.28 1u4dA1 PHE 384 HA -0.01 -0.01 0.46 -0.75 4.62 4.31 1u4dA1 PHE 384 HB2 -0.02 0.09 0.15 -0.04 3.15 3.33 1u4dA1 PHE 384 HB3 -0.03 -0.03 0.02 -0.04 3.06 2.97 1u4dA1 PHE 384 HD2 -0.04 -0.03 -0.05 -0.04 7.28 7.12 1u4dA1 PHE 384 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 1u4dA1 PHE 384 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.21 1u4dA1 LEU 385 H 0.12 0.50 -0.40 -0.55 8.37 8.05 1u4dA1 LEU 385 HA 0.09 0.01 0.32 -0.75 4.35 4.03 1u4dA1 LEU 385 HB2 0.12 0.09 0.06 -0.04 1.64 1.86 1u4dA1 LEU 385 HB3 0.12 -0.03 -0.05 -0.04 1.64 1.64 1u4dA1 LEU 385 HG 0.18 0.12 -0.01 -0.04 1.64 1.89 1u4dA1 LEU 385 HD13 0.32 -0.04 -0.24 -0.04 0.93 0.93 1u4dA1 LEU 385 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.88 1u4dA1 LEU 386 H 0.05 0.48 -0.05 -0.55 8.37 8.31 1u4dA1 LEU 386 HA 0.05 0.10 0.51 -0.75 4.35 4.25 1u4dA1 LEU 386 HB2 0.02 0.06 0.19 -0.04 1.64 1.87 1u4dA1 LEU 386 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 1u4dA1 LEU 386 HG 0.04 0.13 0.12 -0.04 1.64 1.89 1u4dA1 LEU 386 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1u4dA1 LEU 386 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 1u4dA1 GLU 387 H 0.05 0.52 -0.23 -0.55 8.60 8.39 1u4dA1 GLU 387 HA 0.03 0.02 0.34 -0.75 4.29 3.92 1u4dA1 GLU 387 HB2 0.09 0.14 0.05 -0.04 2.09 2.33 1u4dA1 GLU 387 HB3 0.05 -0.08 0.01 -0.04 1.99 1.94 1u4dA1 GLU 387 HG2 0.02 -0.07 -0.00 -0.04 2.34 2.25 1u4dA1 GLU 387 HG3 0.01 0.05 0.03 -0.04 2.34 2.40 1u4dA1 ALA 388 H 0.06 0.28 -0.40 -0.55 8.40 7.78 1u4dA1 ALA 388 HA 0.02 0.03 0.70 -0.75 4.34 4.34 1u4dA1 ALA 388 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1u4dA1 GLN 389 H 0.04 0.47 -0.19 -0.55 8.47 8.24 1u4dA1 GLN 389 HA 0.03 0.21 0.10 -0.75 4.36 3.94 1u4dA1 GLN 389 HB2 0.02 0.28 0.53 -0.04 2.15 2.94 1u4dA1 GLN 389 HB3 0.02 -0.11 0.10 -0.04 2.02 2.00 1u4dA1 GLN 389 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.27 1u4dA1 GLN 389 HG3 0.02 0.07 -0.44 -0.04 2.39 2.00 1u4dA1 GLN 389 HE21 0.01 -0.05 0.00 -0.04 6.97 6.89 1u4dA1 GLN 389 HE22 0.01 -0.04 0.00 -0.04 7.69 7.63