============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 5 1.040 -8.849 -18.254 4.519 -99.200 -91.000 TRP6 5 1.020 -9.059 -20.043 6.052 -99.200 -91.000 PHE 10 1.000 -12.019 -17.629 9.563 -99.200 -91.000 PHE 21 1.000 -12.156 3.740 8.365 -99.200 -91.000 TYR 25 0.840 -16.750 -8.907 16.013 -99.200 -91.000 PHE 34 1.000 -3.650 -20.458 14.577 -99.200 -91.000 PHE 42 1.000 -19.680 -3.046 9.398 -99.200 -91.000 HIS 53 0.900 -8.840 5.505 -2.912 -99.200 -91.000 HIS 64 0.900 4.056 -9.929 -0.917 -99.200 -91.000 HIS 67 0.900 10.807 -9.422 12.716 -99.200 -91.000 TYR 74 0.840 -2.184 -16.156 10.698 -99.200 -91.000 TYR 76 0.840 -7.400 -10.126 0.737 -99.200 -91.000 PHE 77 1.000 -13.499 -13.840 5.146 -99.200 -91.000 HIS 78 0.900 -14.841 -9.090 -1.701 -99.200 -91.000 TYR 84 0.840 -16.262 -10.567 6.856 -99.200 -91.000 TYR 89 0.840 -6.081 -13.857 21.005 -99.200 -91.000 TYR 96 0.840 -3.037 2.991 26.462 -99.200 -91.000 PHE 105 1.000 5.997 -1.125 29.923 -99.200 -91.000 TYR 113 0.840 7.808 -4.528 25.867 -99.200 -91.000 TYR 123 0.840 10.857 -8.675 7.471 -99.200 -91.000 HIS 125 0.900 13.753 1.254 8.383 -99.200 -91.000 HIS 131 0.900 5.056 7.847 8.768 -99.200 -91.000 PHE 152 1.000 -2.756 -5.323 9.330 -99.200 -91.000 TYR 155 0.840 3.375 8.317 20.401 -99.200 -91.000 HIS 166 0.900 8.109 11.678 5.555 -99.200 -91.000 TRP 173 1.040 10.792 11.875 16.688 -99.200 -91.000 TRP6 173 1.020 12.056 13.706 17.498 -99.200 -91.000 TYR 180 0.840 10.712 10.921 28.209 -99.200 -91.000 PHE 182 1.000 7.904 0.936 25.140 -99.200 -91.000 PHE 189 1.000 9.648 15.618 22.021 -99.200 -91.000 TYR 194 0.840 -4.183 18.363 19.047 -99.200 -91.000 TYR 198 0.840 1.748 20.191 15.433 -99.200 -91.000 PHE 206 1.000 14.066 14.685 25.416 -99.200 -91.000 PHE 208 1.000 16.685 12.130 29.180 -99.200 -91.000 PHE 211 1.000 11.723 7.557 36.649 -99.200 -91.000 HIS 226 0.900 15.307 20.022 13.947 -99.200 -91.000 HIS 240 0.900 23.271 2.941 23.934 -99.200 -91.000 TRP 242 1.040 19.909 1.540 29.155 -99.200 -91.000 TRP6 242 1.020 17.785 1.305 28.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lauA1 MET 124 HA 0.00 -0.07 0.18 -0.75 4.52 3.88 3lauA1 MET 124 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 3lauA1 MET 124 HB3 -0.00 -0.03 0.06 -0.04 2.03 2.01 3lauA1 MET 124 HG2 0.01 -0.01 -0.00 -0.04 2.63 2.58 3lauA1 MET 124 HG3 -0.00 0.01 -0.28 -0.04 2.56 2.25 3lauA1 MET 124 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 3lauA1 LYS 125 H -0.02 0.19 0.15 -0.55 8.42 8.19 3lauA1 LYS 125 HA 0.00 0.14 0.56 -0.75 4.32 4.28 3lauA1 LYS 125 HB2 0.02 -0.04 0.17 -0.04 1.87 1.97 3lauA1 LYS 125 HB3 0.03 0.16 -0.04 -0.04 1.79 1.90 3lauA1 LYS 125 HG2 0.01 -0.05 -0.17 -0.04 1.46 1.21 3lauA1 LYS 125 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.17 3lauA1 LYS 125 HD2 0.03 0.04 -0.05 -0.04 1.69 1.66 3lauA1 LYS 125 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.54 3lauA1 LYS 125 HE2 -0.04 0.07 -0.00 -0.04 2.99 2.97 3lauA1 LYS 125 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 3lauA1 ARG 126 H -0.01 0.18 0.17 -0.55 8.46 8.25 3lauA1 ARG 126 HA -0.20 0.10 0.71 -0.75 4.34 4.19 3lauA1 ARG 126 HB2 -0.10 0.03 0.08 -0.04 1.90 1.86 3lauA1 ARG 126 HB3 -0.15 0.01 0.04 -0.04 1.80 1.66 3lauA1 ARG 126 HG2 -0.43 0.00 0.03 -0.04 1.67 1.23 3lauA1 ARG 126 HG3 -0.49 0.00 -0.04 -0.04 1.67 1.10 3lauA1 ARG 126 HD2 -2.32 -0.07 -0.45 -0.04 3.22 0.35 3lauA1 ARG 126 HD3 -0.88 0.03 -0.26 -0.04 3.22 2.07 3lauA1 GLN 127 H -0.32 0.17 0.15 -0.55 8.47 7.92 3lauA1 GLN 127 HA -0.10 0.16 0.84 -0.75 4.36 4.51 3lauA1 GLN 127 HB2 -0.10 0.04 0.05 -0.04 2.15 2.10 3lauA1 GLN 127 HB3 -0.18 -0.03 0.19 -0.04 2.02 1.96 3lauA1 GLN 127 HG2 -0.09 -0.03 -0.02 -0.04 2.40 2.22 3lauA1 GLN 127 HG3 -0.12 -0.02 -0.31 -0.04 2.39 1.90 3lauA1 GLN 127 HE21 0.02 -0.01 0.02 -0.04 6.97 6.97 3lauA1 GLN 127 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 3lauA1 TRP 128 H 0.09 0.25 0.15 -0.55 7.97 7.92 3lauA1 TRP 128 HA -0.21 0.15 0.81 -0.75 4.62 4.61 3lauA1 TRP 128 HB2 -0.02 0.05 -0.09 -0.04 3.23 3.13 3lauA1 TRP 128 HB3 -0.26 -0.02 -0.14 -0.04 3.23 2.77 3lauA1 TRP 128 HD1 0.07 0.09 -0.08 -0.04 7.22 7.26 3lauA1 TRP 128 HE1 0.06 0.09 -0.10 -0.04 10.20 10.20 3lauA1 TRP 128 HE3 -0.36 -0.05 -0.01 -0.04 7.59 7.13 3lauA1 TRP 128 HZ2 -0.03 0.05 -0.07 -0.04 7.44 7.34 3lauA1 TRP 128 HZ3 -0.44 -0.04 -0.02 -0.04 7.13 6.59 3lauA1 TRP 128 HH2 -0.12 -0.03 -0.04 -0.04 7.19 6.95 3lauA1 ALA 129 H -0.09 0.24 0.14 -0.55 8.40 8.15 3lauA1 ALA 129 HA -0.48 0.19 0.73 -0.75 4.34 4.03 3lauA1 ALA 129 HB3 -0.12 0.02 -0.05 -0.04 1.41 1.22 3lauA1 LEU 130 H -0.11 0.19 0.08 -0.55 8.37 7.99 3lauA1 LEU 130 HA 0.07 0.11 0.32 -0.75 4.35 4.09 3lauA1 LEU 130 HB2 -0.09 -0.00 0.08 -0.04 1.64 1.58 3lauA1 LEU 130 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 3lauA1 LEU 130 HG 0.02 0.07 -0.13 -0.04 1.64 1.56 3lauA1 LEU 130 HD13 -0.11 0.00 -0.04 -0.04 0.93 0.75 3lauA1 LEU 130 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 3lauA1 GLU 131 H -0.03 0.05 -0.18 -0.55 8.60 7.89 3lauA1 GLU 131 HA 0.00 0.14 0.32 -0.75 4.29 4.00 3lauA1 GLU 131 HB2 -0.03 0.07 0.02 -0.04 2.09 2.10 3lauA1 GLU 131 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3lauA1 GLU 131 HG2 -0.05 -0.11 -0.01 -0.04 2.34 2.14 3lauA1 GLU 131 HG3 -0.07 0.01 -0.17 -0.04 2.34 2.07 3lauA1 ASP 132 H -0.04 0.37 -0.71 -0.55 8.40 7.48 3lauA1 ASP 132 HA -0.13 0.08 0.53 -0.75 4.63 4.35 3lauA1 ASP 132 HB2 -0.33 0.15 0.06 -0.04 2.71 2.55 3lauA1 ASP 132 HB3 -0.19 -0.07 0.12 -0.04 2.70 2.51 3lauA1 PHE 133 H 0.15 0.63 -0.15 -0.55 8.34 8.42 3lauA1 PHE 133 HA 0.00 0.15 1.19 -0.75 4.62 5.20 3lauA1 PHE 133 HB2 -0.01 0.02 -0.09 -0.04 3.15 3.03 3lauA1 PHE 133 HB3 -0.02 -0.01 -0.24 -0.04 3.06 2.75 3lauA1 PHE 133 HD2 -0.06 0.06 -0.25 -0.04 7.28 6.99 3lauA1 PHE 133 HE2 -0.30 -0.02 -0.21 -0.04 7.38 6.80 3lauA1 PHE 133 HZ -1.18 0.01 -0.19 -0.04 7.32 5.92 3lauA1 GLU 134 H 0.11 0.82 0.30 -0.55 8.60 9.28 3lauA1 GLU 134 HA 0.04 0.10 0.72 -0.75 4.29 4.39 3lauA1 GLU 134 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 3lauA1 GLU 134 HB3 0.03 -0.01 0.20 -0.04 1.99 2.16 3lauA1 GLU 134 HG2 0.01 0.06 -0.34 -0.04 2.34 2.02 3lauA1 GLU 134 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 3lauA1 ILE 135 H 0.01 0.16 0.11 -0.55 8.25 7.97 3lauA1 ILE 135 HA -0.01 0.06 0.61 -0.75 4.18 4.09 3lauA1 ILE 135 HB -0.09 -0.02 0.10 -0.04 1.89 1.84 3lauA1 ILE 135 HG12 -0.02 0.05 0.02 -0.04 1.49 1.50 3lauA1 ILE 135 HG13 -0.11 -0.04 -0.02 -0.04 1.21 1.00 3lauA1 ILE 135 HG23 -0.28 0.06 -0.08 -0.04 0.93 0.59 3lauA1 ILE 135 HD13 -0.03 -0.02 -0.20 -0.04 0.88 0.59 3lauA1 GLY 136 H 0.01 0.76 0.35 -0.55 8.43 9.01 3lauA1 GLY 136 HA2 0.00 0.13 0.73 -0.51 4.01 4.37 3lauA1 GLY 136 HA3 -0.01 -0.05 0.33 -0.51 4.01 3.76 3lauA1 ARG 137 H 0.01 0.07 0.15 -0.55 8.46 8.14 3lauA1 ARG 137 HA 0.09 0.12 0.46 -0.75 4.34 4.26 3lauA1 ARG 137 HB2 0.04 0.11 0.12 -0.04 1.90 2.13 3lauA1 ARG 137 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 3lauA1 ARG 137 HG2 -0.00 -0.08 0.09 -0.04 1.67 1.64 3lauA1 ARG 137 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.45 3lauA1 ARG 137 HD2 0.02 0.09 -0.00 -0.04 3.22 3.29 3lauA1 ARG 137 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 3lauA1 PRO 138 HA -0.19 0.11 0.73 -0.51 4.44 4.58 3lauA1 PRO 138 HB2 -0.12 -0.00 -0.00 -0.04 2.28 2.12 3lauA1 PRO 138 HB3 -0.13 0.01 0.12 -0.04 2.02 1.98 3lauA1 PRO 138 HG2 0.01 0.03 0.11 -0.04 2.03 2.15 3lauA1 PRO 138 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 3lauA1 PRO 138 HD2 0.07 0.06 0.26 -0.04 3.68 4.02 3lauA1 PRO 138 HD3 0.17 0.16 0.18 -0.04 3.65 4.12 3lauA1 LEU 139 H -0.16 0.72 0.44 -0.55 8.37 8.83 3lauA1 LEU 139 HA -0.00 0.19 0.84 -0.75 4.35 4.63 3lauA1 LEU 139 HB2 -0.03 -0.03 -0.12 -0.04 1.64 1.41 3lauA1 LEU 139 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 3lauA1 LEU 139 HG -0.01 -0.01 -0.23 -0.04 1.64 1.35 3lauA1 LEU 139 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 3lauA1 LEU 139 HD23 0.08 0.03 -0.08 -0.04 0.89 0.87 3lauA1 GLY 140 H -0.15 0.29 0.31 -0.55 8.43 8.34 3lauA1 GLY 140 HA2 -0.05 0.12 0.49 -0.51 4.01 4.06 3lauA1 GLY 140 HA3 -0.06 0.06 0.30 -0.51 4.01 3.80 3lauA1 LYS 141 H -0.05 0.25 0.11 -0.55 8.42 8.17 3lauA1 LYS 141 HA -0.08 0.12 1.04 -0.75 4.32 4.65 3lauA1 LYS 141 HB2 -0.05 -0.03 -0.01 -0.04 1.87 1.74 3lauA1 LYS 141 HB3 -0.04 -0.00 0.20 -0.04 1.79 1.91 3lauA1 LYS 141 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 3lauA1 LYS 141 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.36 3lauA1 LYS 141 HD2 -0.04 0.08 -0.32 -0.04 1.69 1.37 3lauA1 LYS 141 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 3lauA1 LYS 141 HE2 -0.03 -0.03 0.05 -0.04 2.99 2.93 3lauA1 LYS 141 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 3lauA1 GLY 142 H -0.05 0.45 0.30 -0.55 8.43 8.59 3lauA1 GLY 142 HA2 -0.06 0.16 0.71 -0.51 4.01 4.30 3lauA1 GLY 142 HA3 -0.04 -0.06 0.35 -0.51 4.01 3.75 3lauA1 LYS 143 H -0.18 0.14 0.16 -0.55 8.42 7.99 3lauA1 LYS 143 HA -0.20 0.17 0.51 -0.75 4.32 4.05 3lauA1 LYS 143 HB2 -0.69 -0.03 0.10 -0.04 1.87 1.21 3lauA1 LYS 143 HB3 -0.65 0.04 0.05 -0.04 1.79 1.18 3lauA1 LYS 143 HG2 -0.18 0.05 0.04 -0.04 1.46 1.32 3lauA1 LYS 143 HG3 -0.18 -0.03 0.07 -0.04 1.46 1.28 3lauA1 LYS 143 HD2 -0.20 -0.00 0.02 -0.04 1.69 1.47 3lauA1 LYS 143 HD3 -0.23 0.02 0.02 -0.04 1.68 1.44 3lauA1 LYS 143 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 3lauA1 LYS 143 HE3 -0.09 -0.00 0.02 -0.04 2.99 2.88 3lauA1 PHE 144 H -0.08 0.03 -0.11 -0.55 8.34 7.64 3lauA1 PHE 144 HA 0.07 0.25 0.91 -0.75 4.62 5.09 3lauA1 PHE 144 HB2 0.00 0.02 -0.01 -0.04 3.15 3.12 3lauA1 PHE 144 HB3 0.03 -0.07 0.14 -0.04 3.06 3.11 3lauA1 PHE 144 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.10 3lauA1 PHE 144 HE2 0.01 0.09 -0.08 -0.04 7.38 7.36 3lauA1 PHE 144 HZ 0.01 0.07 -0.05 -0.04 7.32 7.31 3lauA1 GLY 145 H 0.08 0.23 -0.25 -0.55 8.43 7.94 3lauA1 GLY 145 HA2 0.35 0.00 0.30 -0.51 4.01 4.15 3lauA1 GLY 145 HA3 0.08 0.49 0.81 -0.51 4.01 4.87 3lauA1 ASN 146 H 0.03 0.29 0.32 -0.55 8.53 8.62 3lauA1 ASN 146 HA -0.12 0.14 1.21 -0.75 4.76 5.25 3lauA1 ASN 146 HB2 -0.32 -0.03 0.05 -0.04 2.88 2.54 3lauA1 ASN 146 HB3 -0.50 0.11 0.18 -0.04 2.79 2.54 3lauA1 ASN 146 HD21 0.20 0.02 -0.04 -0.04 7.03 7.16 3lauA1 ASN 146 HD22 0.32 -0.01 0.00 -0.04 7.74 8.02 3lauA1 VAL 147 H -0.27 0.63 0.42 -0.55 8.24 8.46 3lauA1 VAL 147 HA -0.10 0.26 1.01 -0.75 4.13 4.55 3lauA1 VAL 147 HB -0.10 -0.02 -0.07 -0.04 2.12 1.89 3lauA1 VAL 147 HG13 -0.10 -0.00 0.03 -0.04 0.97 0.86 3lauA1 VAL 147 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.62 3lauA1 TYR 148 H 0.08 0.70 0.33 -0.55 8.29 8.85 3lauA1 TYR 148 HA -0.02 0.12 1.04 -0.75 4.56 4.95 3lauA1 TYR 148 HB2 -0.03 -0.07 -0.01 -0.04 3.06 2.91 3lauA1 TYR 148 HB3 -0.02 0.21 -0.06 -0.04 2.98 3.06 3lauA1 TYR 148 HD2 -0.01 0.14 -0.14 -0.04 7.15 7.11 3lauA1 TYR 148 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 3lauA1 LEU 149 H 0.05 0.70 0.16 -0.55 8.37 8.73 3lauA1 LEU 149 HA -0.16 0.11 0.67 -0.75 4.35 4.22 3lauA1 LEU 149 HB2 -0.13 0.04 0.08 -0.04 1.64 1.59 3lauA1 LEU 149 HB3 -0.08 -0.15 0.13 -0.04 1.64 1.50 3lauA1 LEU 149 HG -0.29 0.04 -0.04 -0.04 1.64 1.31 3lauA1 LEU 149 HD13 -1.11 0.03 -0.00 -0.04 0.93 -0.19 3lauA1 LEU 149 HD23 -0.23 -0.01 -0.01 -0.04 0.89 0.59 3lauA1 ALA 150 H -0.13 0.95 0.48 -0.55 8.40 9.16 3lauA1 ALA 150 HA -0.01 0.21 0.85 -0.75 4.34 4.65 3lauA1 ALA 150 HB3 -0.01 -0.03 -0.26 -0.04 1.41 1.07 3lauA1 ARG 151 H 0.08 0.56 0.22 -0.55 8.46 8.76 3lauA1 ARG 151 HA 0.02 0.34 0.87 -0.75 4.34 4.82 3lauA1 ARG 151 HB2 -0.02 -0.01 -0.17 -0.04 1.90 1.65 3lauA1 ARG 151 HB3 0.02 -0.06 0.07 -0.04 1.80 1.78 3lauA1 ARG 151 HG2 0.02 -0.02 -0.34 -0.04 1.67 1.30 3lauA1 ARG 151 HG3 -0.00 0.18 -0.29 -0.04 1.67 1.51 3lauA1 ARG 151 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.07 3lauA1 ARG 151 HD3 -0.00 -0.06 -0.08 -0.04 3.22 3.03 3lauA1 GLU 152 H 0.12 0.57 0.06 -0.55 8.60 8.80 3lauA1 GLU 152 HA -0.20 0.14 0.56 -0.75 4.29 4.04 3lauA1 GLU 152 HB2 0.09 0.10 0.05 -0.04 2.09 2.30 3lauA1 GLU 152 HB3 0.08 -0.20 0.14 -0.04 1.99 1.97 3lauA1 GLU 152 HG2 -0.43 0.09 0.00 -0.04 2.34 1.96 3lauA1 GLU 152 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 3lauA1 LYS 153 H -0.12 0.68 0.41 -0.55 8.42 8.84 3lauA1 LYS 153 HA -0.01 0.04 0.26 -0.75 4.32 3.85 3lauA1 LYS 153 HB2 -0.07 0.01 0.14 -0.04 1.87 1.90 3lauA1 LYS 153 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.67 3lauA1 LYS 153 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 3lauA1 LYS 153 HG3 -0.03 -0.03 -0.28 -0.04 1.46 1.08 3lauA1 LYS 153 HD2 -0.04 0.23 0.06 -0.04 1.69 1.90 3lauA1 LYS 153 HD3 -0.03 -0.09 -0.02 -0.04 1.68 1.50 3lauA1 LYS 153 HE2 -0.00 -0.09 -0.09 -0.04 2.99 2.77 3lauA1 LYS 153 HE3 0.01 0.06 -0.31 -0.04 2.99 2.70 3lauA1 GLN 154 H -0.03 0.04 -0.20 -0.55 8.47 7.73 3lauA1 GLN 154 HA -0.02 0.13 0.49 -0.75 4.36 4.21 3lauA1 GLN 154 HB2 0.00 -0.16 0.17 -0.04 2.15 2.12 3lauA1 GLN 154 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 3lauA1 GLN 154 HG2 -0.05 0.04 0.01 -0.04 2.40 2.36 3lauA1 GLN 154 HG3 -0.05 -0.03 0.06 -0.04 2.39 2.32 3lauA1 GLN 154 HE21 -0.11 0.02 0.01 -0.04 6.97 6.84 3lauA1 GLN 154 HE22 -0.04 -0.02 0.02 -0.04 7.69 7.62 3lauA1 SER 155 H 0.04 0.03 0.04 -0.55 8.46 8.01 3lauA1 SER 155 HA 0.03 0.12 0.39 -0.75 4.49 4.28 3lauA1 SER 155 HB2 0.06 0.04 0.10 -0.04 3.95 4.11 3lauA1 SER 155 HB3 0.03 0.01 0.11 -0.04 3.93 4.04 3lauA1 LYS 156 H 0.04 0.54 -0.47 -0.55 8.42 7.98 3lauA1 LYS 156 HA 0.03 0.05 0.11 -0.75 4.32 3.76 3lauA1 LYS 156 HB2 0.04 0.18 0.08 -0.04 1.87 2.13 3lauA1 LYS 156 HB3 0.02 -0.10 0.12 -0.04 1.79 1.80 3lauA1 LYS 156 HG2 0.02 0.18 -0.34 -0.04 1.46 1.28 3lauA1 LYS 156 HG3 0.02 -0.09 -0.07 -0.04 1.46 1.28 3lauA1 LYS 156 HD2 0.01 -0.12 -0.03 -0.04 1.69 1.50 3lauA1 LYS 156 HD3 0.01 0.10 -0.09 -0.04 1.68 1.66 3lauA1 LYS 156 HE2 0.00 -0.12 0.01 -0.04 2.99 2.84 3lauA1 LYS 156 HE3 -0.00 -0.09 0.05 -0.04 2.99 2.91 3lauA1 PHE 157 H 0.20 -0.10 -0.56 -0.55 8.34 7.32 3lauA1 PHE 157 HA 0.01 0.09 0.43 -0.75 4.62 4.39 3lauA1 PHE 157 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 3lauA1 PHE 157 HB3 -0.02 -0.12 0.01 -0.04 3.06 2.89 3lauA1 PHE 157 HD2 -0.03 -0.05 -0.10 -0.04 7.28 7.05 3lauA1 PHE 157 HE2 0.01 -0.04 0.01 -0.04 7.38 7.31 3lauA1 PHE 157 HZ 0.11 -0.04 0.05 -0.04 7.32 7.40 3lauA1 ILE 158 H -0.58 0.11 0.22 -0.55 8.25 7.45 3lauA1 ILE 158 HA -0.19 0.21 0.77 -0.75 4.18 4.22 3lauA1 ILE 158 HB -0.25 -0.05 0.15 -0.04 1.89 1.70 3lauA1 ILE 158 HG12 -0.15 0.00 0.14 -0.04 1.49 1.45 3lauA1 ILE 158 HG13 -0.09 -0.02 0.06 -0.04 1.21 1.12 3lauA1 ILE 158 HG23 -0.32 -0.00 -0.02 -0.04 0.93 0.55 3lauA1 ILE 158 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.69 3lauA1 LEU 159 H -0.14 0.76 0.44 -0.55 8.37 8.88 3lauA1 LEU 159 HA 0.06 0.01 0.60 -0.75 4.35 4.26 3lauA1 LEU 159 HB2 0.17 0.18 0.12 -0.04 1.64 2.07 3lauA1 LEU 159 HB3 0.27 0.04 -0.10 -0.04 1.64 1.81 3lauA1 LEU 159 HG 0.10 0.07 -0.26 -0.04 1.64 1.51 3lauA1 LEU 159 HD13 -0.03 -0.03 -0.44 -0.04 0.93 0.38 3lauA1 LEU 159 HD23 0.28 -0.03 -0.22 -0.04 0.89 0.89 3lauA1 ALA 160 H 0.06 0.72 0.14 -0.55 8.40 8.77 3lauA1 ALA 160 HA -0.05 0.23 1.12 -0.75 4.34 4.89 3lauA1 ALA 160 HB3 0.04 -0.01 -0.11 -0.04 1.41 1.29 3lauA1 LEU 161 H -0.01 0.94 0.28 -0.55 8.37 9.03 3lauA1 LEU 161 HA -0.12 0.31 1.11 -0.75 4.35 4.89 3lauA1 LEU 161 HB2 -0.18 -0.01 -0.18 -0.04 1.64 1.22 3lauA1 LEU 161 HB3 0.03 -0.04 0.05 -0.04 1.64 1.63 3lauA1 LEU 161 HG 0.04 -0.01 -0.30 -0.04 1.64 1.32 3lauA1 LEU 161 HD13 -0.36 0.05 -0.23 -0.04 0.93 0.34 3lauA1 LEU 161 HD23 -0.10 -0.02 -0.17 -0.04 0.89 0.55 3lauA1 LYS 162 H -0.10 0.68 0.29 -0.55 8.42 8.74 3lauA1 LYS 162 HA -0.06 0.15 0.92 -0.75 4.32 4.57 3lauA1 LYS 162 HB2 -0.14 0.01 -0.01 -0.04 1.87 1.68 3lauA1 LYS 162 HB3 -0.15 -0.01 0.20 -0.04 1.79 1.78 3lauA1 LYS 162 HG2 -0.11 -0.01 -0.14 -0.04 1.46 1.16 3lauA1 LYS 162 HG3 -0.10 -0.04 -0.37 -0.04 1.46 0.90 3lauA1 LYS 162 HD2 -0.07 0.19 -0.33 -0.04 1.69 1.44 3lauA1 LYS 162 HD3 -0.08 -0.02 -0.22 -0.04 1.68 1.32 3lauA1 LYS 162 HE2 0.00 0.00 -0.19 -0.04 2.99 2.76 3lauA1 LYS 162 HE3 -0.00 -0.02 -0.35 -0.04 2.99 2.58 3lauA1 VAL 163 H -0.03 0.92 0.41 -0.55 8.24 8.98 3lauA1 VAL 163 HA -0.38 0.17 0.96 -0.75 4.13 4.12 3lauA1 VAL 163 HB -0.03 -0.08 0.24 -0.04 2.12 2.21 3lauA1 VAL 163 HG13 -0.69 -0.02 -0.15 -0.04 0.97 0.07 3lauA1 VAL 163 HG23 0.16 0.02 -0.10 -0.04 0.95 0.98 3lauA1 LEU 164 H -0.40 0.93 0.43 -0.55 8.37 8.78 3lauA1 LEU 164 HA -0.11 0.28 0.85 -0.75 4.35 4.62 3lauA1 LEU 164 HB2 -0.18 -0.03 0.11 -0.04 1.64 1.50 3lauA1 LEU 164 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 3lauA1 LEU 164 HG -0.11 0.01 -0.34 -0.04 1.64 1.15 3lauA1 LEU 164 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.67 3lauA1 LEU 164 HD23 0.06 -0.00 -0.20 -0.04 0.89 0.71 3lauA1 PHE 165 H 0.15 0.73 0.38 -0.55 8.34 9.04 3lauA1 PHE 165 HA -0.05 0.21 1.06 -0.75 4.62 5.09 3lauA1 PHE 165 HB2 0.04 0.08 0.22 -0.04 3.15 3.45 3lauA1 PHE 165 HB3 0.01 -0.12 0.10 -0.04 3.06 3.01 3lauA1 PHE 165 HD2 0.01 0.08 -0.00 -0.04 7.28 7.32 3lauA1 PHE 165 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.30 3lauA1 PHE 165 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 3lauA1 LYS 166 H 0.06 0.62 0.31 -0.55 8.42 8.86 3lauA1 LYS 166 HA -0.01 0.02 0.39 -0.75 4.32 3.98 3lauA1 LYS 166 HB2 0.05 0.04 0.17 -0.04 1.87 2.09 3lauA1 LYS 166 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 3lauA1 LYS 166 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 3lauA1 LYS 166 HG3 -0.00 0.02 -0.24 -0.04 1.46 1.19 3lauA1 LYS 166 HD2 0.06 0.06 -0.09 -0.04 1.69 1.68 3lauA1 LYS 166 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.63 3lauA1 LYS 166 HE2 0.10 -0.06 -0.17 -0.04 2.99 2.82 3lauA1 LYS 166 HE3 0.10 -0.06 -0.33 -0.04 2.99 2.65 3lauA1 ALA 167 H 0.10 0.19 0.02 -0.55 8.40 8.17 3lauA1 ALA 167 HA 0.04 0.07 0.41 -0.75 4.34 4.11 3lauA1 ALA 167 HB3 0.04 0.03 0.09 -0.04 1.41 1.54 3lauA1 GLN 168 H 0.14 0.11 -0.36 -0.55 8.47 7.82 3lauA1 GLN 168 HA 0.11 0.11 0.52 -0.75 4.36 4.35 3lauA1 GLN 168 HB2 0.27 0.07 0.18 -0.04 2.15 2.63 3lauA1 GLN 168 HB3 0.35 0.07 0.04 -0.04 2.02 2.44 3lauA1 GLN 168 HG2 0.06 0.03 0.03 -0.04 2.40 2.47 3lauA1 GLN 168 HG3 0.04 -0.10 0.01 -0.04 2.39 2.29 3lauA1 GLN 168 HE21 -0.06 0.03 -0.04 -0.04 6.97 6.87 3lauA1 GLN 168 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.53 3lauA1 LEU 169 H 0.04 0.47 0.01 -0.55 8.37 8.35 3lauA1 LEU 169 HA -0.44 0.05 0.40 -0.75 4.35 3.62 3lauA1 LEU 169 HB2 -0.10 0.09 0.16 -0.04 1.64 1.74 3lauA1 LEU 169 HB3 -0.23 -0.14 -0.02 -0.04 1.64 1.20 3lauA1 LEU 169 HG -0.10 0.19 0.02 -0.04 1.64 1.70 3lauA1 LEU 169 HD13 -0.13 -0.03 -0.18 -0.04 0.93 0.55 3lauA1 LEU 169 HD23 -0.74 -0.01 -0.06 -0.04 0.89 0.04 3lauA1 GLU 170 H -0.00 0.68 -0.11 -0.55 8.60 8.61 3lauA1 GLU 170 HA -0.02 -0.05 0.52 -0.75 4.29 3.99 3lauA1 GLU 170 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 3lauA1 GLU 170 HB3 0.02 0.11 0.17 -0.04 1.99 2.25 3lauA1 GLU 170 HG2 0.02 0.04 -0.15 -0.04 2.34 2.20 3lauA1 GLU 170 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 3lauA1 LYS 171 H 0.04 0.48 -0.03 -0.55 8.42 8.36 3lauA1 LYS 171 HA 0.04 0.01 0.36 -0.75 4.32 3.98 3lauA1 LYS 171 HB2 0.08 0.10 0.12 -0.04 1.87 2.13 3lauA1 LYS 171 HB3 0.05 -0.03 0.12 -0.04 1.79 1.89 3lauA1 LYS 171 HG2 0.03 -0.07 0.10 -0.04 1.46 1.48 3lauA1 LYS 171 HG3 0.04 0.27 0.25 -0.04 1.46 1.98 3lauA1 LYS 171 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 3lauA1 LYS 171 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 3lauA1 LYS 171 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3lauA1 LYS 171 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 3lauA1 ALA 172 H 0.06 0.12 -0.92 -0.55 8.40 7.11 3lauA1 ALA 172 HA 0.09 0.19 0.86 -0.75 4.34 4.72 3lauA1 ALA 172 HB3 0.24 -0.01 0.03 -0.04 1.41 1.62 3lauA1 GLY 173 H 0.04 0.67 -0.02 -0.55 8.43 8.57 3lauA1 GLY 173 HA2 0.10 -0.07 0.46 -0.51 4.01 3.99 3lauA1 GLY 173 HA3 0.07 0.04 0.40 -0.51 4.01 4.01 3lauA1 VAL 174 H -0.06 0.41 -0.06 -0.55 8.24 7.98 3lauA1 VAL 174 HA 0.03 0.25 0.88 -0.75 4.13 4.53 3lauA1 VAL 174 HB -0.12 -0.07 0.10 -0.04 2.12 1.98 3lauA1 VAL 174 HG13 0.08 0.09 -0.10 -0.04 0.97 1.00 3lauA1 VAL 174 HG23 -0.66 0.02 -0.07 -0.04 0.95 0.20 3lauA1 GLU 175 H -0.04 0.19 -0.04 -0.55 8.60 8.16 3lauA1 GLU 175 HA -0.15 0.04 0.34 -0.75 4.29 3.76 3lauA1 GLU 175 HB2 -0.39 -0.00 0.05 -0.04 2.09 1.70 3lauA1 GLU 175 HB3 -0.20 0.05 -0.02 -0.04 1.99 1.78 3lauA1 GLU 175 HG2 -0.12 0.00 -0.09 -0.04 2.34 2.09 3lauA1 GLU 175 HG3 -0.10 0.02 -0.11 -0.04 2.34 2.11 3lauA1 HIS 176 H -0.04 0.17 -0.23 -0.55 8.41 7.76 3lauA1 HIS 176 HA -0.05 0.05 0.28 -0.75 4.63 4.16 3lauA1 HIS 176 HB2 -0.03 0.08 -0.08 -0.04 3.26 3.19 3lauA1 HIS 176 HB3 -0.03 0.05 0.03 -0.04 3.20 3.20 3lauA1 HIS 176 HD2 -0.02 0.03 -0.00 -0.04 6.97 6.93 3lauA1 HIS 176 HE1 -0.02 0.01 0.01 -0.04 7.75 7.70 3lauA1 GLN 177 H 0.07 0.19 -0.53 -0.55 8.47 7.65 3lauA1 GLN 177 HA 0.00 0.08 0.51 -0.75 4.36 4.20 3lauA1 GLN 177 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 3lauA1 GLN 177 HB3 -0.02 0.11 0.15 -0.04 2.02 2.22 3lauA1 GLN 177 HG2 -0.02 -0.04 -0.11 -0.04 2.40 2.19 3lauA1 GLN 177 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 3lauA1 GLN 177 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 3lauA1 GLN 177 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 3lauA1 LEU 178 H -0.07 0.56 0.07 -0.55 8.37 8.38 3lauA1 LEU 178 HA -0.05 0.01 0.41 -0.75 4.35 3.96 3lauA1 LEU 178 HB2 -0.14 -0.02 0.05 -0.04 1.64 1.49 3lauA1 LEU 178 HB3 -0.13 0.09 0.17 -0.04 1.64 1.73 3lauA1 LEU 178 HG -0.12 0.02 -0.34 -0.04 1.64 1.16 3lauA1 LEU 178 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 3lauA1 LEU 178 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 3lauA1 ARG 179 H -0.09 0.63 -0.08 -0.55 8.46 8.37 3lauA1 ARG 179 HA -0.14 0.01 0.36 -0.75 4.34 3.82 3lauA1 ARG 179 HB2 -0.06 0.12 0.01 -0.04 1.90 1.93 3lauA1 ARG 179 HB3 -0.08 -0.01 0.01 -0.04 1.80 1.68 3lauA1 ARG 179 HG2 -0.13 -0.03 -0.04 -0.04 1.67 1.43 3lauA1 ARG 179 HG3 -0.12 0.07 0.04 -0.04 1.67 1.62 3lauA1 ARG 179 HD2 -0.13 -0.01 -0.28 -0.04 3.22 2.75 3lauA1 ARG 179 HD3 -0.11 0.02 -0.09 -0.04 3.22 2.99 3lauA1 ARG 180 H -0.04 0.32 -0.42 -0.55 8.46 7.77 3lauA1 ARG 180 HA -0.03 0.05 0.53 -0.75 4.34 4.14 3lauA1 ARG 180 HB2 -0.01 0.06 0.14 -0.04 1.90 2.06 3lauA1 ARG 180 HB3 -0.02 0.09 0.17 -0.04 1.80 2.00 3lauA1 ARG 180 HG2 -0.02 0.00 -0.10 -0.04 1.67 1.52 3lauA1 ARG 180 HG3 -0.01 -0.03 0.09 -0.04 1.67 1.68 3lauA1 ARG 180 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 3lauA1 ARG 180 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3lauA1 GLU 181 H -0.06 0.47 -0.08 -0.55 8.60 8.38 3lauA1 GLU 181 HA -0.10 0.10 0.58 -0.75 4.29 4.11 3lauA1 GLU 181 HB2 -0.09 0.03 0.16 -0.04 2.09 2.15 3lauA1 GLU 181 HB3 -0.23 -0.05 0.06 -0.04 1.99 1.74 3lauA1 GLU 181 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.22 3lauA1 GLU 181 HG3 -0.06 0.12 0.01 -0.04 2.34 2.37 3lauA1 VAL 182 H -0.08 0.55 -0.08 -0.55 8.24 8.08 3lauA1 VAL 182 HA 0.00 0.02 0.36 -0.75 4.13 3.76 3lauA1 VAL 182 HB -0.18 0.08 0.07 -0.04 2.12 2.05 3lauA1 VAL 182 HG13 -0.33 -0.00 -0.18 -0.04 0.97 0.42 3lauA1 VAL 182 HG23 -0.09 0.05 -0.02 -0.04 0.95 0.85 3lauA1 GLU 183 H -0.07 0.34 -0.29 -0.55 8.60 8.04 3lauA1 GLU 183 HA -0.05 0.04 0.38 -0.75 4.29 3.90 3lauA1 GLU 183 HB2 -0.02 0.04 0.13 -0.04 2.09 2.19 3lauA1 GLU 183 HB3 -0.01 0.10 0.12 -0.04 1.99 2.15 3lauA1 GLU 183 HG2 0.08 0.03 -0.18 -0.04 2.34 2.23 3lauA1 GLU 183 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 3lauA1 ILE 184 H -0.03 0.31 -0.24 -0.55 8.25 7.74 3lauA1 ILE 184 HA 0.07 0.06 0.45 -0.75 4.18 4.01 3lauA1 ILE 184 HB -0.06 0.05 0.20 -0.04 1.89 2.04 3lauA1 ILE 184 HG12 0.02 -0.03 0.05 -0.04 1.49 1.49 3lauA1 ILE 184 HG13 -0.01 0.17 0.17 -0.04 1.21 1.50 3lauA1 ILE 184 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3lauA1 ILE 184 HD13 -0.02 -0.04 0.01 -0.04 0.88 0.79 3lauA1 GLN 185 H -0.10 0.78 0.03 -0.55 8.47 8.63 3lauA1 GLN 185 HA -0.04 0.01 0.38 -0.75 4.36 3.95 3lauA1 GLN 185 HB2 -0.10 0.03 0.11 -0.04 2.15 2.15 3lauA1 GLN 185 HB3 0.07 -0.04 0.01 -0.04 2.02 2.02 3lauA1 GLN 185 HG2 -0.44 0.05 0.09 -0.04 2.40 2.06 3lauA1 GLN 185 HG3 -1.59 -0.16 -0.05 -0.04 2.39 0.55 3lauA1 GLN 185 HE21 -0.00 0.04 0.01 -0.04 6.97 6.97 3lauA1 GLN 185 HE22 0.01 0.02 0.14 -0.04 7.69 7.82 3lauA1 SER 186 H -0.03 0.33 -0.58 -0.55 8.46 7.64 3lauA1 SER 186 HA 0.06 0.08 0.50 -0.75 4.49 4.39 3lauA1 SER 186 HB2 -0.02 -0.08 0.05 -0.04 3.95 3.86 3lauA1 SER 186 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 3lauA1 HIS 187 H 0.02 0.37 -0.16 -0.55 8.41 8.09 3lauA1 HIS 187 HA 0.09 0.08 0.62 -0.75 4.63 4.67 3lauA1 HIS 187 HB2 0.05 0.12 0.15 -0.04 3.26 3.53 3lauA1 HIS 187 HB3 0.06 -0.07 0.14 -0.04 3.20 3.28 3lauA1 HIS 187 HD2 0.03 -0.00 0.01 -0.04 6.97 6.97 3lauA1 HIS 187 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.72 3lauA1 LEU 188 H 0.13 0.26 -0.46 -0.55 8.37 7.75 3lauA1 LEU 188 HA 0.34 0.07 0.74 -0.75 4.35 4.74 3lauA1 LEU 188 HB2 0.11 0.08 0.14 -0.04 1.64 1.93 3lauA1 LEU 188 HB3 0.23 -0.09 -0.06 -0.04 1.64 1.68 3lauA1 LEU 188 HG 0.10 0.31 -0.10 -0.04 1.64 1.90 3lauA1 LEU 188 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.77 3lauA1 LEU 188 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.88 3lauA1 ARG 189 H 0.30 0.23 0.08 -0.55 8.46 8.52 3lauA1 ARG 189 HA 0.05 0.19 0.91 -0.75 4.34 4.73 3lauA1 ARG 189 HB2 0.11 -0.00 0.14 -0.04 1.90 2.10 3lauA1 ARG 189 HB3 0.04 -0.06 0.00 -0.04 1.80 1.74 3lauA1 ARG 189 HG2 0.09 0.06 -0.08 -0.04 1.67 1.70 3lauA1 ARG 189 HG3 0.13 0.09 -0.31 -0.04 1.67 1.54 3lauA1 ARG 189 HD2 0.10 -0.03 -0.02 -0.04 3.22 3.23 3lauA1 ARG 189 HD3 0.08 -0.07 -0.02 -0.04 3.22 3.17 3lauA1 HIS 190 H -0.01 0.41 0.06 -0.55 8.41 8.32 3lauA1 HIS 190 HA -0.29 0.18 0.68 -0.75 4.63 4.44 3lauA1 HIS 190 HB2 -1.00 0.09 -0.25 -0.04 3.26 2.07 3lauA1 HIS 190 HB3 -0.23 -0.04 -0.06 -0.04 3.20 2.84 3lauA1 HIS 190 HD2 -0.42 0.05 0.03 -0.04 6.97 6.58 3lauA1 HIS 190 HE1 -0.02 0.06 -0.09 -0.04 7.75 7.66 3lauA1 PRO 191 HA -0.04 0.09 0.43 -0.51 4.44 4.41 3lauA1 PRO 191 HB2 -0.08 0.03 0.00 -0.04 2.28 2.19 3lauA1 PRO 191 HB3 -0.11 0.02 0.10 -0.04 2.02 1.98 3lauA1 PRO 191 HG2 -0.43 0.03 0.02 -0.04 2.03 1.61 3lauA1 PRO 191 HG3 -0.29 0.07 0.05 -0.04 2.03 1.81 3lauA1 PRO 191 HD2 -1.30 0.12 0.22 -0.04 3.68 2.68 3lauA1 PRO 191 HD3 -0.35 0.16 0.13 -0.04 3.65 3.54 3lauA1 ASN 192 H 0.54 0.05 -0.43 -0.55 8.53 8.14 3lauA1 ASN 192 HA 0.07 0.47 0.96 -0.75 4.76 5.51 3lauA1 ASN 192 HB2 0.23 -0.04 0.02 -0.04 2.88 3.04 3lauA1 ASN 192 HB3 0.08 -0.05 0.06 -0.04 2.79 2.84 3lauA1 ASN 192 HD21 0.05 -0.09 -0.07 -0.04 7.03 6.88 3lauA1 ASN 192 HD22 0.05 0.50 0.03 -0.04 7.74 8.28 3lauA1 ILE 193 H 0.10 0.58 -0.32 -0.55 8.25 8.06 3lauA1 ILE 193 HA 0.04 0.04 0.92 -0.75 4.18 4.42 3lauA1 ILE 193 HB 0.06 -0.00 0.04 -0.04 1.89 1.94 3lauA1 ILE 193 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.34 3lauA1 ILE 193 HG13 -0.05 -0.18 -0.37 -0.04 1.21 0.57 3lauA1 ILE 193 HG23 0.06 0.06 -0.12 -0.04 0.93 0.89 3lauA1 ILE 193 HD13 0.05 0.02 -0.11 -0.04 0.88 0.79 3lauA1 LEU 194 H 0.05 0.45 -0.01 -0.55 8.37 8.31 3lauA1 LEU 194 HA 0.01 -0.06 0.27 -0.75 4.35 3.81 3lauA1 LEU 194 HB2 0.04 0.00 -0.15 -0.04 1.64 1.48 3lauA1 LEU 194 HB3 0.12 -0.01 0.02 -0.04 1.64 1.73 3lauA1 LEU 194 HG -0.06 0.00 -0.11 -0.04 1.64 1.44 3lauA1 LEU 194 HD13 -0.02 0.05 -0.18 -0.04 0.93 0.74 3lauA1 LEU 194 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.68 3lauA1 ARG 195 H -0.08 -0.00 0.19 -0.55 8.46 8.02 3lauA1 ARG 195 HA -0.03 0.28 0.64 -0.75 4.34 4.48 3lauA1 ARG 195 HB2 -0.07 0.07 0.12 -0.04 1.90 1.97 3lauA1 ARG 195 HB3 -0.43 -0.16 0.13 -0.04 1.80 1.30 3lauA1 ARG 195 HG2 -0.02 -0.07 -0.08 -0.04 1.67 1.46 3lauA1 ARG 195 HG3 -0.49 -0.03 -0.49 -0.04 1.67 0.61 3lauA1 ARG 195 HD2 0.01 0.10 0.12 -0.04 3.22 3.41 3lauA1 ARG 195 HD3 0.04 -0.07 0.03 -0.04 3.22 3.19 3lauA1 LEU 196 H 0.01 0.42 0.19 -0.55 8.37 8.45 3lauA1 LEU 196 HA -0.10 0.07 0.84 -0.75 4.35 4.41 3lauA1 LEU 196 HB2 0.44 -0.04 -0.01 -0.04 1.64 1.99 3lauA1 LEU 196 HB3 0.16 0.20 0.05 -0.04 1.64 2.01 3lauA1 LEU 196 HG 0.16 -0.02 -0.25 -0.04 1.64 1.49 3lauA1 LEU 196 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 3lauA1 LEU 196 HD23 0.23 -0.02 -0.12 -0.04 0.89 0.94 3lauA1 TYR 197 H -0.06 0.54 0.24 -0.55 8.29 8.45 3lauA1 TYR 197 HA 0.09 0.14 0.59 -0.75 4.56 4.63 3lauA1 TYR 197 HB2 -0.02 -0.02 -0.05 -0.04 3.06 2.93 3lauA1 TYR 197 HB3 0.03 -0.05 -0.05 -0.04 2.98 2.87 3lauA1 TYR 197 HD2 0.07 0.03 -0.21 -0.04 7.15 7.00 3lauA1 TYR 197 HE2 0.18 0.00 -0.08 -0.04 6.85 6.91 3lauA1 GLY 198 H 0.15 0.32 0.19 -0.55 8.43 8.55 3lauA1 GLY 198 HA2 0.26 0.13 0.32 -0.51 4.01 4.21 3lauA1 GLY 198 HA3 0.23 0.05 0.46 -0.51 4.01 4.24 3lauA1 TYR 199 H 0.06 0.36 0.26 -0.55 8.29 8.42 3lauA1 TYR 199 HA 0.10 0.10 0.63 -0.75 4.56 4.64 3lauA1 TYR 199 HB2 0.00 0.11 0.23 -0.04 3.06 3.36 3lauA1 TYR 199 HB3 0.04 0.05 -0.10 -0.04 2.98 2.93 3lauA1 TYR 199 HD2 0.07 -0.02 -0.24 -0.04 7.15 6.92 3lauA1 TYR 199 HE2 0.03 0.02 -0.09 -0.04 6.85 6.77 3lauA1 PHE 200 H 0.03 0.58 0.40 -0.55 8.34 8.79 3lauA1 PHE 200 HA 0.22 0.12 0.56 -0.75 4.62 4.77 3lauA1 PHE 200 HB2 0.18 0.03 0.20 -0.04 3.15 3.51 3lauA1 PHE 200 HB3 0.20 0.09 0.03 -0.04 3.06 3.34 3lauA1 PHE 200 HD2 0.11 0.01 -0.37 -0.04 7.28 6.99 3lauA1 PHE 200 HE2 -0.52 -0.03 -0.28 -0.04 7.38 6.52 3lauA1 PHE 200 HZ -0.41 0.04 -0.31 -0.04 7.32 6.60 3lauA1 HIS 201 H 0.55 0.31 0.27 -0.55 8.41 9.00 3lauA1 HIS 201 HA 0.26 0.11 0.85 -0.75 4.63 5.09 3lauA1 HIS 201 HB2 0.07 0.16 0.21 -0.04 3.26 3.66 3lauA1 HIS 201 HB3 0.11 -0.03 -0.13 -0.04 3.20 3.11 3lauA1 HIS 201 HD2 0.20 -0.12 0.09 -0.04 6.97 7.09 3lauA1 HIS 201 HE1 0.07 0.00 -0.06 -0.04 7.75 7.71 3lauA1 ASP 202 H 0.19 0.54 0.33 -0.55 8.40 8.92 3lauA1 ASP 202 HA -0.04 0.25 0.84 -0.75 4.63 4.92 3lauA1 ASP 202 HB2 0.10 -0.11 0.25 -0.04 2.71 2.91 3lauA1 ASP 202 HB3 0.19 0.06 -0.01 -0.04 2.70 2.90 3lauA1 ALA 203 H 0.05 0.15 0.17 -0.55 8.40 8.23 3lauA1 ALA 203 HA 0.04 0.11 0.38 -0.75 4.34 4.11 3lauA1 ALA 203 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 3lauA1 THR 204 H 0.08 -0.03 -0.12 -0.55 8.28 7.67 3lauA1 THR 204 HA 0.07 0.29 1.09 -0.75 4.39 5.08 3lauA1 THR 204 HB 0.14 -0.09 0.20 -0.04 4.32 4.53 3lauA1 THR 204 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 3lauA1 ARG 205 H 0.03 0.07 -0.00 -0.55 8.46 8.00 3lauA1 ARG 205 HA -0.20 0.21 1.22 -0.75 4.34 4.81 3lauA1 ARG 205 HB2 -0.30 -0.11 0.01 -0.04 1.90 1.46 3lauA1 ARG 205 HB3 -0.83 0.13 0.01 -0.04 1.80 1.07 3lauA1 ARG 205 HG2 -0.82 0.09 -0.09 -0.04 1.67 0.81 3lauA1 ARG 205 HG3 -0.02 -0.15 -0.59 -0.04 1.67 0.87 3lauA1 ARG 205 HD2 -0.30 0.05 -0.09 -0.04 3.22 2.84 3lauA1 ARG 205 HD3 0.14 0.03 -0.09 -0.04 3.22 3.26 3lauA1 VAL 206 H -0.35 0.74 0.38 -0.55 8.24 8.46 3lauA1 VAL 206 HA -0.04 0.18 1.05 -0.75 4.13 4.56 3lauA1 VAL 206 HB -0.16 -0.07 0.09 -0.04 2.12 1.94 3lauA1 VAL 206 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.70 3lauA1 VAL 206 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.71 3lauA1 TYR 207 H -0.12 0.79 0.41 -0.55 8.29 8.81 3lauA1 TYR 207 HA -0.29 0.35 1.14 -0.75 4.56 5.01 3lauA1 TYR 207 HB2 -1.88 -0.06 0.00 -0.04 3.06 1.09 3lauA1 TYR 207 HB3 -0.65 0.04 -0.14 -0.04 2.98 2.18 3lauA1 TYR 207 HD2 -0.33 0.10 -0.21 -0.04 7.15 6.68 3lauA1 TYR 207 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.65 3lauA1 LEU 208 H -0.12 0.68 0.35 -0.55 8.37 8.72 3lauA1 LEU 208 HA 0.01 0.23 1.07 -0.75 4.35 4.91 3lauA1 LEU 208 HB2 -0.17 -0.10 0.13 -0.04 1.64 1.46 3lauA1 LEU 208 HB3 -0.13 0.09 0.01 -0.04 1.64 1.56 3lauA1 LEU 208 HG -0.11 0.01 -0.13 -0.04 1.64 1.37 3lauA1 LEU 208 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3lauA1 LEU 208 HD23 -0.05 0.03 -0.19 -0.04 0.89 0.64 3lauA1 ILE 209 H 0.03 0.78 0.28 -0.55 8.25 8.79 3lauA1 ILE 209 HA -0.13 0.16 0.80 -0.75 4.18 4.25 3lauA1 ILE 209 HB 0.01 -0.12 0.07 -0.04 1.89 1.81 3lauA1 ILE 209 HG12 -0.20 -0.00 -0.28 -0.04 1.49 0.96 3lauA1 ILE 209 HG13 0.05 0.03 -0.35 -0.04 1.21 0.90 3lauA1 ILE 209 HG23 -0.10 0.01 -0.18 -0.04 0.93 0.62 3lauA1 ILE 209 HD13 -0.37 -0.01 -0.26 -0.04 0.88 0.19 3lauA1 LEU 210 H -0.06 0.75 0.36 -0.55 8.37 8.88 3lauA1 LEU 210 HA -0.19 0.25 1.18 -0.75 4.35 4.84 3lauA1 LEU 210 HB2 -0.12 -0.04 -0.01 -0.04 1.64 1.43 3lauA1 LEU 210 HB3 -0.19 0.07 0.04 -0.04 1.64 1.52 3lauA1 LEU 210 HG -0.26 -0.13 -0.53 -0.04 1.64 0.69 3lauA1 LEU 210 HD13 -0.36 -0.02 -0.14 -0.04 0.93 0.37 3lauA1 LEU 210 HD23 -0.66 0.02 -0.12 -0.04 0.89 0.09 3lauA1 GLU 211 H -0.23 0.53 0.26 -0.55 8.60 8.62 3lauA1 GLU 211 HA 0.26 0.06 0.54 -0.75 4.29 4.38 3lauA1 GLU 211 HB2 -0.24 0.04 0.18 -0.04 2.09 2.03 3lauA1 GLU 211 HB3 -0.08 -0.08 0.15 -0.04 1.99 1.94 3lauA1 GLU 211 HG2 0.05 0.07 -0.37 -0.04 2.34 2.04 3lauA1 GLU 211 HG3 0.18 0.01 0.07 -0.04 2.34 2.56 3lauA1 TYR 212 H 0.21 0.22 0.21 -0.55 8.29 8.38 3lauA1 TYR 212 HA -0.03 0.12 0.69 -0.75 4.56 4.59 3lauA1 TYR 212 HB2 -0.05 -0.10 -0.19 -0.04 3.06 2.68 3lauA1 TYR 212 HB3 -0.08 0.06 0.01 -0.04 2.98 2.93 3lauA1 TYR 212 HD2 -0.06 -0.01 -0.12 -0.04 7.15 6.92 3lauA1 TYR 212 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.70 3lauA1 ALA 213 H -0.23 0.20 0.00 -0.55 8.40 7.83 3lauA1 ALA 213 HA -0.22 0.10 0.70 -0.75 4.34 4.17 3lauA1 ALA 213 HB3 -0.12 0.04 -0.09 -0.04 1.41 1.20 3lauA1 PRO 214 HA -0.62 0.06 0.40 -0.51 4.44 3.77 3lauA1 PRO 214 HB2 -0.08 0.06 -0.03 -0.04 2.28 2.19 3lauA1 PRO 214 HB3 -0.13 0.01 0.05 -0.04 2.02 1.90 3lauA1 PRO 214 HG2 -0.12 0.06 -0.19 -0.04 2.03 1.75 3lauA1 PRO 214 HG3 -0.09 0.00 0.06 -0.04 2.03 1.96 3lauA1 PRO 214 HD2 -0.19 -0.01 0.27 -0.04 3.68 3.71 3lauA1 PRO 214 HD3 -0.30 0.29 0.08 -0.04 3.65 3.68 3lauA1 LEU 215 H -0.14 0.37 -0.26 -0.55 8.37 7.79 3lauA1 LEU 215 HA -0.05 0.16 0.67 -0.75 4.35 4.38 3lauA1 LEU 215 HB2 -0.06 0.08 -0.15 -0.04 1.64 1.46 3lauA1 LEU 215 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.55 3lauA1 LEU 215 HG -0.03 -0.01 -0.04 -0.04 1.64 1.53 3lauA1 LEU 215 HD13 -0.05 0.00 -0.28 -0.04 0.93 0.56 3lauA1 LEU 215 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 3lauA1 GLY 216 H -0.12 0.29 -0.34 -0.55 8.43 7.71 3lauA1 GLY 216 HA2 -0.03 0.05 0.30 -0.51 4.01 3.81 3lauA1 GLY 216 HA3 -0.01 0.08 0.53 -0.51 4.01 4.11 3lauA1 THR 217 H 0.03 0.08 0.20 -0.55 8.28 8.05 3lauA1 THR 217 HA 0.01 0.39 1.05 -0.75 4.39 5.09 3lauA1 THR 217 HB 0.10 0.09 0.21 -0.04 4.32 4.68 3lauA1 THR 217 HG23 0.04 0.03 -0.00 -0.04 1.22 1.24 3lauA1 VAL 218 H 0.03 0.74 0.29 -0.55 8.24 8.76 3lauA1 VAL 218 HA 0.07 0.08 0.41 -0.75 4.13 3.94 3lauA1 VAL 218 HB 0.12 0.06 0.15 -0.04 2.12 2.41 3lauA1 VAL 218 HG13 0.15 -0.00 -0.07 -0.04 0.97 1.01 3lauA1 VAL 218 HG23 -0.26 0.05 -0.14 -0.04 0.95 0.55 3lauA1 TYR 219 H 0.22 0.34 -0.16 -0.55 8.29 8.14 3lauA1 TYR 219 HA 0.09 0.08 0.25 -0.75 4.56 4.23 3lauA1 TYR 219 HB2 0.04 -0.13 -0.43 -0.04 3.06 2.50 3lauA1 TYR 219 HB3 0.03 0.00 -0.06 -0.04 2.98 2.91 3lauA1 TYR 219 HD2 0.04 -0.02 -0.11 -0.04 7.15 7.01 3lauA1 TYR 219 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 3lauA1 ARG 220 H 0.13 0.09 -0.33 -0.55 8.46 7.79 3lauA1 ARG 220 HA -0.13 0.06 0.40 -0.75 4.34 3.91 3lauA1 ARG 220 HB2 0.09 -0.06 0.11 -0.04 1.90 2.00 3lauA1 ARG 220 HB3 0.05 0.18 0.14 -0.04 1.80 2.12 3lauA1 ARG 220 HG2 0.01 0.03 -0.19 -0.04 1.67 1.49 3lauA1 ARG 220 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 3lauA1 ARG 220 HD2 0.04 -0.04 0.04 -0.04 3.22 3.21 3lauA1 ARG 220 HD3 0.03 0.07 0.01 -0.04 3.22 3.29 3lauA1 GLU 221 H 0.07 0.40 -0.19 -0.55 8.60 8.34 3lauA1 GLU 221 HA 0.08 0.02 0.36 -0.75 4.29 3.99 3lauA1 GLU 221 HB2 0.09 0.08 0.08 -0.04 2.09 2.30 3lauA1 GLU 221 HB3 0.34 0.09 0.09 -0.04 1.99 2.46 3lauA1 GLU 221 HG2 -0.06 -0.02 -0.06 -0.04 2.34 2.15 3lauA1 GLU 221 HG3 0.26 -0.03 -0.09 -0.04 2.34 2.44 3lauA1 LEU 222 H 0.10 0.64 -0.23 -0.55 8.37 8.33 3lauA1 LEU 222 HA -0.42 -0.00 0.23 -0.75 4.35 3.40 3lauA1 LEU 222 HB2 -0.05 0.07 0.07 -0.04 1.64 1.69 3lauA1 LEU 222 HB3 -0.21 0.06 -0.05 -0.04 1.64 1.40 3lauA1 LEU 222 HG -0.62 -0.08 -0.09 -0.04 1.64 0.80 3lauA1 LEU 222 HD13 0.02 0.00 -0.18 -0.04 0.93 0.73 3lauA1 LEU 222 HD23 -0.49 0.04 -0.14 -0.04 0.89 0.26 3lauA1 GLN 223 H -0.26 0.46 -0.19 -0.55 8.47 7.93 3lauA1 GLN 223 HA -0.15 0.08 0.43 -0.75 4.36 3.96 3lauA1 GLN 223 HB2 -0.21 0.06 0.13 -0.04 2.15 2.09 3lauA1 GLN 223 HB3 -0.14 -0.05 0.06 -0.04 2.02 1.84 3lauA1 GLN 223 HG2 -1.08 0.23 0.04 -0.04 2.40 1.55 3lauA1 GLN 223 HG3 -0.46 -0.10 0.00 -0.04 2.39 1.79 3lauA1 GLN 223 HE21 -0.05 0.06 0.01 -0.04 6.97 6.96 3lauA1 GLN 223 HE22 -0.08 -0.04 0.03 -0.04 7.69 7.55 3lauA1 LYS 224 H -0.05 0.48 -0.17 -0.55 8.42 8.12 3lauA1 LYS 224 HA -0.02 0.01 0.44 -0.75 4.32 3.99 3lauA1 LYS 224 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 3lauA1 LYS 224 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 3lauA1 LYS 224 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 3lauA1 LYS 224 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 3lauA1 LYS 224 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.59 3lauA1 LYS 224 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 3lauA1 LYS 224 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3lauA1 LYS 224 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 3lauA1 LEU 225 H 0.03 0.54 -0.10 -0.55 8.37 8.29 3lauA1 LEU 225 HA 0.01 0.09 0.75 -0.75 4.35 4.45 3lauA1 LEU 225 HB2 0.16 0.05 0.01 -0.04 1.64 1.82 3lauA1 LEU 225 HB3 0.09 0.03 0.15 -0.04 1.64 1.86 3lauA1 LEU 225 HG 0.11 0.06 0.02 -0.04 1.64 1.80 3lauA1 LEU 225 HD13 0.17 -0.04 -0.01 -0.04 0.93 1.00 3lauA1 LEU 225 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 3lauA1 SER 226 H -0.07 0.44 -0.23 -0.55 8.46 8.05 3lauA1 SER 226 HA -0.07 0.02 0.39 -0.75 4.49 4.06 3lauA1 SER 226 HB2 -0.05 -0.09 0.11 -0.04 3.95 3.88 3lauA1 SER 226 HB3 -0.04 -0.04 -0.17 -0.04 3.93 3.64 3lauA1 LYS 227 H -0.06 0.37 -0.69 -0.55 8.42 7.49 3lauA1 LYS 227 HA -0.21 0.10 0.34 -0.75 4.32 3.79 3lauA1 LYS 227 HB2 -0.03 0.12 -0.27 -0.04 1.87 1.64 3lauA1 LYS 227 HB3 -0.08 0.13 -0.42 -0.04 1.79 1.37 3lauA1 LYS 227 HG2 -0.12 -0.06 -0.13 -0.04 1.46 1.11 3lauA1 LYS 227 HG3 -0.08 -0.03 -0.38 -0.04 1.46 0.93 3lauA1 LYS 227 HD2 -0.34 0.26 0.03 -0.04 1.69 1.60 3lauA1 LYS 227 HD3 -0.33 -0.02 -0.06 -0.04 1.68 1.22 3lauA1 LYS 227 HE2 -1.14 -0.09 -0.02 -0.04 2.99 1.70 3lauA1 LYS 227 HE3 -0.36 -0.04 -0.05 -0.04 2.99 2.50 3lauA1 PHE 228 H -0.00 0.89 0.28 -0.55 8.34 8.96 3lauA1 PHE 228 HA -0.04 0.09 0.84 -0.75 4.62 4.75 3lauA1 PHE 228 HB2 0.05 0.04 -0.08 -0.04 3.15 3.12 3lauA1 PHE 228 HB3 -0.09 -0.14 -0.00 -0.04 3.06 2.78 3lauA1 PHE 228 HD2 -0.17 0.02 -0.15 -0.04 7.28 6.93 3lauA1 PHE 228 HE2 -0.14 0.02 -0.26 -0.04 7.38 6.95 3lauA1 PHE 228 HZ 0.03 0.02 -0.11 -0.04 7.32 7.22 3lauA1 ASP 229 H 0.07 0.05 0.16 -0.55 8.40 8.13 3lauA1 ASP 229 HA 0.07 0.24 0.60 -0.75 4.63 4.78 3lauA1 ASP 229 HB2 0.01 -0.06 0.20 -0.04 2.71 2.82 3lauA1 ASP 229 HB3 0.00 0.14 0.14 -0.04 2.70 2.94 3lauA1 GLU 230 H 0.08 0.19 0.18 -0.55 8.60 8.51 3lauA1 GLU 230 HA 0.27 0.11 0.38 -0.75 4.29 4.30 3lauA1 GLU 230 HB2 0.03 0.01 0.14 -0.04 2.09 2.24 3lauA1 GLU 230 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 3lauA1 GLU 230 HG2 0.45 0.04 0.08 -0.04 2.34 2.88 3lauA1 GLU 230 HG3 0.20 0.04 0.15 -0.04 2.34 2.69 3lauA1 GLN 231 H -0.08 0.07 -0.10 -0.55 8.47 7.81 3lauA1 GLN 231 HA -0.22 0.34 0.47 -0.75 4.36 4.19 3lauA1 GLN 231 HB2 -0.12 0.06 0.13 -0.04 2.15 2.17 3lauA1 GLN 231 HB3 -0.12 -0.11 0.11 -0.04 2.02 1.87 3lauA1 GLN 231 HG2 -0.17 -0.05 -0.29 -0.04 2.40 1.86 3lauA1 GLN 231 HG3 -0.14 0.17 0.06 -0.04 2.39 2.44 3lauA1 GLN 231 HE21 -0.09 0.02 -0.00 -0.04 6.97 6.86 3lauA1 GLN 231 HE22 -0.12 -0.02 -0.04 -0.04 7.69 7.46 3lauA1 ARG 232 H -0.18 0.07 -0.16 -0.55 8.46 7.64 3lauA1 ARG 232 HA -0.45 0.09 0.42 -0.75 4.34 3.64 3lauA1 ARG 232 HB2 -0.39 0.01 0.09 -0.04 1.90 1.58 3lauA1 ARG 232 HB3 -0.35 0.00 0.08 -0.04 1.80 1.50 3lauA1 ARG 232 HG2 -1.39 0.00 -0.29 -0.04 1.67 -0.05 3lauA1 ARG 232 HG3 -1.13 0.02 0.02 -0.04 1.67 0.54 3lauA1 ARG 232 HD2 -1.27 -0.01 -0.03 -0.04 3.22 1.87 3lauA1 ARG 232 HD3 -1.46 0.02 -0.07 -0.04 3.22 1.67 3lauA1 THR 233 H -0.07 0.45 -0.29 -0.55 8.28 7.82 3lauA1 THR 233 HA 0.02 0.04 0.36 -0.75 4.39 4.06 3lauA1 THR 233 HB 0.34 0.03 0.06 -0.04 4.32 4.71 3lauA1 THR 233 HG23 0.59 -0.00 -0.13 -0.04 1.22 1.64 3lauA1 ALA 234 H -0.14 0.70 -0.08 -0.55 8.40 8.33 3lauA1 ALA 234 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 3lauA1 ALA 234 HB3 -0.59 0.05 -0.04 -0.04 1.41 0.79 3lauA1 THR 235 H -0.18 0.47 -0.40 -0.55 8.28 7.62 3lauA1 THR 235 HA -0.05 0.03 0.51 -0.75 4.39 4.13 3lauA1 THR 235 HB -0.27 0.15 0.17 -0.04 4.32 4.32 3lauA1 THR 235 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 3lauA1 TYR 236 H -0.11 0.57 -0.04 -0.55 8.29 8.16 3lauA1 TYR 236 HA -0.00 -0.03 0.43 -0.75 4.56 4.20 3lauA1 TYR 236 HB2 -0.05 0.14 0.20 -0.04 3.06 3.31 3lauA1 TYR 236 HB3 0.10 -0.07 -0.03 -0.04 2.98 2.95 3lauA1 TYR 236 HD2 -0.63 -0.06 -0.04 -0.04 7.15 6.39 3lauA1 TYR 236 HE2 -0.56 0.08 -0.03 -0.04 6.85 6.30 3lauA1 ILE 237 H 0.27 0.68 -0.13 -0.55 8.25 8.52 3lauA1 ILE 237 HA 0.24 -0.01 0.39 -0.75 4.18 4.05 3lauA1 ILE 237 HB 0.23 0.11 0.05 -0.04 1.89 2.24 3lauA1 ILE 237 HG12 0.44 0.23 -0.01 -0.04 1.49 2.11 3lauA1 ILE 237 HG13 0.35 -0.05 -0.06 -0.04 1.21 1.41 3lauA1 ILE 237 HG23 0.17 -0.02 -0.10 -0.04 0.93 0.93 3lauA1 ILE 237 HD13 0.25 -0.01 -0.08 -0.04 0.88 0.99 3lauA1 THR 238 H 0.11 0.45 -0.34 -0.55 8.28 7.96 3lauA1 THR 238 HA 0.08 -0.02 0.41 -0.75 4.39 4.12 3lauA1 THR 238 HB 0.04 0.15 0.20 -0.04 4.32 4.68 3lauA1 THR 238 HG23 0.04 0.01 -0.25 -0.04 1.22 0.98 3lauA1 GLU 239 H 0.11 0.54 -0.07 -0.55 8.60 8.64 3lauA1 GLU 239 HA 0.09 0.05 0.43 -0.75 4.29 4.11 3lauA1 GLU 239 HB2 0.11 0.07 0.17 -0.04 2.09 2.39 3lauA1 GLU 239 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 3lauA1 GLU 239 HG2 0.07 0.00 0.01 -0.04 2.34 2.38 3lauA1 GLU 239 HG3 0.09 0.35 0.11 -0.04 2.34 2.85 3lauA1 LEU 240 H 0.12 0.69 -0.10 -0.55 8.37 8.53 3lauA1 LEU 240 HA 0.04 0.01 0.41 -0.75 4.35 4.06 3lauA1 LEU 240 HB2 0.13 0.10 0.16 -0.04 1.64 1.99 3lauA1 LEU 240 HB3 0.07 -0.06 -0.05 -0.04 1.64 1.57 3lauA1 LEU 240 HG 0.12 0.05 -0.00 -0.04 1.64 1.76 3lauA1 LEU 240 HD13 0.23 -0.01 -0.12 -0.04 0.93 0.99 3lauA1 LEU 240 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 3lauA1 ALA 241 H 0.08 0.68 -0.16 -0.55 8.40 8.45 3lauA1 ALA 241 HA 0.02 -0.04 0.40 -0.75 4.34 3.97 3lauA1 ALA 241 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 3lauA1 ASN 242 H 0.05 0.54 -0.27 -0.55 8.53 8.31 3lauA1 ASN 242 HA 0.06 -0.01 0.47 -0.75 4.76 4.53 3lauA1 ASN 242 HB2 0.12 0.14 0.19 -0.04 2.88 3.28 3lauA1 ASN 242 HB3 0.24 -0.06 -0.02 -0.04 2.79 2.90 3lauA1 ASN 242 HD21 0.06 0.01 0.05 -0.04 7.03 7.12 3lauA1 ASN 242 HD22 0.09 -0.05 -0.01 -0.04 7.74 7.72 3lauA1 ALA 243 H -0.06 0.58 -0.11 -0.55 8.40 8.27 3lauA1 ALA 243 HA -0.86 0.00 0.43 -0.75 4.34 3.16 3lauA1 ALA 243 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 3lauA1 LEU 244 H -0.08 0.83 -0.04 -0.55 8.37 8.54 3lauA1 LEU 244 HA -0.14 0.01 0.41 -0.75 4.35 3.88 3lauA1 LEU 244 HB2 -0.11 0.09 0.12 -0.04 1.64 1.70 3lauA1 LEU 244 HB3 -0.30 -0.10 0.01 -0.04 1.64 1.21 3lauA1 LEU 244 HG -0.03 0.16 0.05 -0.04 1.64 1.78 3lauA1 LEU 244 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 3lauA1 LEU 244 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.82 3lauA1 SER 245 H -0.09 0.50 -0.34 -0.55 8.46 7.99 3lauA1 SER 245 HA -0.12 -0.05 0.49 -0.75 4.49 4.05 3lauA1 SER 245 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 3lauA1 SER 245 HB3 0.03 0.15 0.18 -0.04 3.93 4.25 3lauA1 TYR 246 H 0.05 0.54 -0.17 -0.55 8.29 8.16 3lauA1 TYR 246 HA 0.02 -0.00 0.41 -0.75 4.56 4.24 3lauA1 TYR 246 HB2 0.05 0.00 0.13 -0.04 3.06 3.20 3lauA1 TYR 246 HB3 -0.23 0.15 0.20 -0.04 2.98 3.05 3lauA1 TYR 246 HD2 0.04 -0.01 -0.09 -0.04 7.15 7.06 3lauA1 TYR 246 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.81 3lauA1 CYS 247 H 0.03 0.59 -0.12 -0.55 8.50 8.45 3lauA1 CYS 247 HA -0.06 0.02 0.34 -0.75 4.58 4.14 3lauA1 CYS 247 HB2 -0.01 0.03 0.17 -0.04 2.97 3.12 3lauA1 CYS 247 HB3 0.09 0.11 -0.07 -0.04 2.97 3.05 3lauA1 HIS 248 H -0.01 0.55 -0.15 -0.55 8.41 8.26 3lauA1 HIS 248 HA -0.02 0.03 0.39 -0.75 4.63 4.27 3lauA1 HIS 248 HB2 0.00 0.12 0.21 -0.04 3.26 3.56 3lauA1 HIS 248 HB3 -0.00 -0.11 0.06 -0.04 3.20 3.11 3lauA1 HIS 248 HD2 0.01 0.33 0.10 -0.04 6.97 7.37 3lauA1 HIS 248 HE1 0.04 -0.01 0.03 -0.04 7.75 7.78 3lauA1 SER 249 H -0.00 0.55 -0.20 -0.55 8.46 8.26 3lauA1 SER 249 HA -0.00 -0.05 0.40 -0.75 4.49 4.08 3lauA1 SER 249 HB2 -0.04 -0.09 0.14 -0.04 3.95 3.93 3lauA1 SER 249 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.01 3lauA1 LYS 250 H -0.12 0.44 -0.72 -0.55 8.42 7.47 3lauA1 LYS 250 HA -0.10 0.13 0.88 -0.75 4.32 4.47 3lauA1 LYS 250 HB2 -0.24 0.10 0.13 -0.04 1.87 1.82 3lauA1 LYS 250 HB3 -0.10 -0.07 0.19 -0.04 1.79 1.77 3lauA1 LYS 250 HG2 -0.14 -0.02 0.05 -0.04 1.46 1.30 3lauA1 LYS 250 HG3 -0.39 -0.01 -0.11 -0.04 1.46 0.92 3lauA1 LYS 250 HD2 -0.37 -0.05 -0.03 -0.04 1.69 1.20 3lauA1 LYS 250 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 3lauA1 LYS 250 HE2 0.13 0.31 0.11 -0.04 2.99 3.51 3lauA1 LYS 250 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.91 3lauA1 ARG 251 H -0.03 0.66 -0.18 -0.55 8.46 8.37 3lauA1 ARG 251 HA -0.03 -0.01 0.33 -0.75 4.34 3.87 3lauA1 ARG 251 HB2 -0.03 0.13 0.07 -0.04 1.90 2.04 3lauA1 ARG 251 HB3 -0.03 -0.11 0.16 -0.04 1.80 1.78 3lauA1 ARG 251 HG2 -0.03 0.02 -0.46 -0.04 1.67 1.15 3lauA1 ARG 251 HG3 -0.03 -0.06 -0.08 -0.04 1.67 1.47 3lauA1 ARG 251 HD2 -0.03 0.18 0.03 -0.04 3.22 3.37 3lauA1 ARG 251 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3lauA1 VAL 252 H 0.01 0.56 -0.37 -0.55 8.24 7.89 3lauA1 VAL 252 HA 0.01 0.11 0.76 -0.75 4.13 4.26 3lauA1 VAL 252 HB 0.03 -0.03 0.02 -0.04 2.12 2.09 3lauA1 VAL 252 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.74 3lauA1 VAL 252 HG23 -0.00 0.07 -0.09 -0.04 0.95 0.89 3lauA1 ILE 253 H 0.04 0.27 0.10 -0.55 8.25 8.11 3lauA1 ILE 253 HA 0.17 0.17 0.77 -0.75 4.18 4.54 3lauA1 ILE 253 HB -0.00 -0.16 0.05 -0.04 1.89 1.74 3lauA1 ILE 253 HG12 0.00 0.08 -0.08 -0.04 1.49 1.45 3lauA1 ILE 253 HG13 0.08 0.05 -0.41 -0.04 1.21 0.89 3lauA1 ILE 253 HG23 -0.19 0.02 -0.38 -0.04 0.93 0.34 3lauA1 ILE 253 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 3lauA1 HIS 254 H 0.20 0.06 0.10 -0.55 8.41 8.22 3lauA1 HIS 254 HA 0.08 -0.01 0.29 -0.75 4.63 4.24 3lauA1 HIS 254 HB2 0.10 -0.06 -0.18 -0.04 3.26 3.09 3lauA1 HIS 254 HB3 0.06 0.22 0.12 -0.04 3.20 3.56 3lauA1 HIS 254 HD2 0.05 0.04 -0.18 -0.04 6.97 6.83 3lauA1 HIS 254 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 3lauA1 ARG 255 H 0.14 0.03 -0.01 -0.55 8.46 8.06 3lauA1 ARG 255 HA -0.04 0.22 0.65 -0.75 4.34 4.42 3lauA1 ARG 255 HB2 0.04 -0.05 -0.04 -0.04 1.90 1.81 3lauA1 ARG 255 HB3 -0.00 0.04 -0.11 -0.04 1.80 1.69 3lauA1 ARG 255 HG2 0.07 -0.09 -0.20 -0.04 1.67 1.41 3lauA1 ARG 255 HG3 0.02 0.04 -0.14 -0.04 1.67 1.55 3lauA1 ARG 255 HD2 0.01 0.09 -0.61 -0.04 3.22 2.68 3lauA1 ARG 255 HD3 0.02 0.02 -0.30 -0.04 3.22 2.93 3lauA1 ASP 256 H -0.07 0.22 0.06 -0.55 8.40 8.06 3lauA1 ASP 256 HA -0.04 0.10 0.55 -0.75 4.63 4.49 3lauA1 ASP 256 HB2 -0.10 0.07 0.12 -0.04 2.71 2.77 3lauA1 ASP 256 HB3 -0.06 0.01 0.22 -0.04 2.70 2.82 3lauA1 ILE 257 H -0.02 0.32 0.01 -0.55 8.25 8.01 3lauA1 ILE 257 HA -0.03 0.23 0.67 -0.75 4.18 4.30 3lauA1 ILE 257 HB 0.02 -0.00 0.05 -0.04 1.89 1.92 3lauA1 ILE 257 HG12 0.04 0.08 -0.00 -0.04 1.49 1.57 3lauA1 ILE 257 HG13 -0.00 0.01 -0.18 -0.04 1.21 0.99 3lauA1 ILE 257 HG23 0.02 0.01 -0.22 -0.04 0.93 0.69 3lauA1 ILE 257 HD13 0.05 -0.02 -0.16 -0.04 0.88 0.71 3lauA1 LYS 258 H -0.20 0.08 -0.49 -0.55 8.42 7.26 3lauA1 LYS 258 HA -0.47 0.16 0.37 -0.75 4.32 3.63 3lauA1 LYS 258 HB2 -0.55 0.02 0.02 -0.04 1.87 1.33 3lauA1 LYS 258 HB3 -0.92 0.04 -0.01 -0.04 1.79 0.85 3lauA1 LYS 258 HG2 -0.20 0.06 -0.13 -0.04 1.46 1.15 3lauA1 LYS 258 HG3 -0.17 -0.20 -0.19 -0.04 1.46 0.87 3lauA1 LYS 258 HD2 -0.18 -0.01 -0.09 -0.04 1.69 1.37 3lauA1 LYS 258 HD3 -0.22 0.04 -0.13 -0.04 1.68 1.33 3lauA1 LYS 258 HE2 -0.10 -0.03 -0.15 -0.04 2.99 2.67 3lauA1 LYS 258 HE3 -0.09 0.03 -0.13 -0.04 2.99 2.77 3lauA1 PRO 259 HA 0.18 0.10 0.35 -0.51 4.44 4.56 3lauA1 PRO 259 HB2 0.32 0.00 0.01 -0.04 2.28 2.57 3lauA1 PRO 259 HB3 0.31 0.04 -0.09 -0.04 2.02 2.24 3lauA1 PRO 259 HG2 0.23 0.11 -0.01 -0.04 2.03 2.31 3lauA1 PRO 259 HG3 0.22 0.10 0.01 -0.04 2.03 2.32 3lauA1 PRO 259 HD2 0.01 0.08 0.13 -0.04 3.68 3.85 3lauA1 PRO 259 HD3 -0.03 0.18 0.17 -0.04 3.65 3.92 3lauA1 GLU 260 H -0.04 0.13 -0.32 -0.55 8.60 7.83 3lauA1 GLU 260 HA 0.05 -0.00 0.46 -0.75 4.29 4.05 3lauA1 GLU 260 HB2 -0.12 0.06 -0.02 -0.04 2.09 1.96 3lauA1 GLU 260 HB3 -0.32 0.01 0.06 -0.04 1.99 1.69 3lauA1 GLU 260 HG2 -0.14 -0.04 -0.12 -0.04 2.34 2.00 3lauA1 GLU 260 HG3 -0.17 0.05 -0.06 -0.04 2.34 2.11 3lauA1 ASN 261 H -0.04 0.59 -0.41 -0.55 8.53 8.12 3lauA1 ASN 261 HA -0.01 0.20 0.77 -0.75 4.76 4.97 3lauA1 ASN 261 HB2 -0.05 0.09 -0.00 -0.04 2.88 2.88 3lauA1 ASN 261 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 3lauA1 ASN 261 HD21 -0.07 -0.06 -0.08 -0.04 7.03 6.77 3lauA1 ASN 261 HD22 -0.08 0.19 -0.06 -0.04 7.74 7.74 3lauA1 LEU 262 H 0.02 0.32 -0.35 -0.55 8.37 7.83 3lauA1 LEU 262 HA -0.01 0.24 0.97 -0.75 4.35 4.80 3lauA1 LEU 262 HB2 0.03 -0.07 0.17 -0.04 1.64 1.73 3lauA1 LEU 262 HB3 -0.06 0.00 -0.03 -0.04 1.64 1.52 3lauA1 LEU 262 HG 0.04 0.12 -0.41 -0.04 1.64 1.35 3lauA1 LEU 262 HD13 0.18 0.01 -0.12 -0.04 0.93 0.95 3lauA1 LEU 262 HD23 0.01 0.01 -0.20 -0.04 0.89 0.67 3lauA1 LEU 263 H -0.03 0.78 0.30 -0.55 8.37 8.88 3lauA1 LEU 263 HA -0.03 0.25 0.93 -0.75 4.35 4.75 3lauA1 LEU 263 HB2 -0.03 -0.01 -0.04 -0.04 1.64 1.52 3lauA1 LEU 263 HB3 -0.06 -0.01 0.00 -0.04 1.64 1.53 3lauA1 LEU 263 HG -0.01 -0.01 -0.31 -0.04 1.64 1.28 3lauA1 LEU 263 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3lauA1 LEU 263 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 3lauA1 LEU 264 H -0.07 0.54 0.15 -0.55 8.37 8.44 3lauA1 LEU 264 HA -0.07 0.31 0.76 -0.75 4.35 4.60 3lauA1 LEU 264 HB2 -0.06 -0.07 -0.24 -0.04 1.64 1.23 3lauA1 LEU 264 HB3 -0.04 -0.03 -0.18 -0.04 1.64 1.35 3lauA1 LEU 264 HG -0.07 -0.03 -0.55 -0.04 1.64 0.95 3lauA1 LEU 264 HD13 -0.01 0.03 -0.28 -0.04 0.93 0.63 3lauA1 LEU 264 HD23 -0.16 0.04 -0.32 -0.04 0.89 0.41 3lauA1 GLY 265 H -0.04 0.74 0.11 -0.55 8.43 8.69 3lauA1 GLY 265 HA2 -0.08 0.12 0.58 -0.51 4.01 4.12 3lauA1 GLY 265 HA3 -0.03 0.07 0.35 -0.51 4.01 3.88 3lauA1 SER 266 H -0.03 0.22 0.19 -0.55 8.46 8.28 3lauA1 SER 266 HA -0.04 0.09 0.35 -0.75 4.49 4.13 3lauA1 SER 266 HB2 -0.01 0.05 0.08 -0.04 3.95 4.04 3lauA1 SER 266 HB3 -0.01 0.04 0.17 -0.04 3.93 4.08 3lauA1 ALA 267 H -0.02 -0.00 -0.34 -0.55 8.40 7.49 3lauA1 ALA 267 HA -0.02 0.26 0.83 -0.75 4.34 4.66 3lauA1 ALA 267 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 3lauA1 GLY 268 H -0.03 0.62 -0.36 -0.55 8.43 8.12 3lauA1 GLY 268 HA2 -0.02 0.05 0.19 -0.51 4.01 3.72 3lauA1 GLY 268 HA3 -0.01 0.12 0.46 -0.51 4.01 4.06 3lauA1 GLU 269 H -0.01 -0.11 -0.33 -0.55 8.60 7.60 3lauA1 GLU 269 HA 0.04 0.12 0.50 -0.75 4.29 4.19 3lauA1 GLU 269 HB2 0.01 0.14 -0.03 -0.04 2.09 2.17 3lauA1 GLU 269 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 3lauA1 GLU 269 HG2 -0.01 -0.09 0.00 -0.04 2.34 2.20 3lauA1 GLU 269 HG3 -0.00 0.14 -0.03 -0.04 2.34 2.41 3lauA1 LEU 270 H 0.04 0.08 0.14 -0.55 8.37 8.08 3lauA1 LEU 270 HA -0.12 0.24 0.51 -0.75 4.35 4.23 3lauA1 LEU 270 HB2 -0.22 0.00 0.10 -0.04 1.64 1.48 3lauA1 LEU 270 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 3lauA1 LEU 270 HG -0.14 -0.01 -0.05 -0.04 1.64 1.40 3lauA1 LEU 270 HD13 -0.24 0.01 -0.03 -0.04 0.93 0.63 3lauA1 LEU 270 HD23 0.01 -0.00 -0.31 -0.04 0.89 0.55 3lauA1 LYS 271 H -0.06 0.46 0.21 -0.55 8.42 8.49 3lauA1 LYS 271 HA 0.01 0.20 0.54 -0.75 4.32 4.32 3lauA1 LYS 271 HB2 -0.02 -0.13 -0.09 -0.04 1.87 1.59 3lauA1 LYS 271 HB3 0.00 -0.04 -0.27 -0.04 1.79 1.44 3lauA1 LYS 271 HG2 -0.02 0.10 -0.69 -0.04 1.46 0.81 3lauA1 LYS 271 HG3 -0.03 -0.12 -0.39 -0.04 1.46 0.88 3lauA1 LYS 271 HD2 0.00 -0.10 -0.31 -0.04 1.69 1.25 3lauA1 LYS 271 HD3 0.01 0.23 -0.18 -0.04 1.68 1.70 3lauA1 LYS 271 HE2 -0.00 -0.05 -0.10 -0.04 2.99 2.79 3lauA1 LYS 271 HE3 -0.01 -0.14 -0.11 -0.04 2.99 2.69 3lauA1 ILE 272 H 0.02 0.71 0.21 -0.55 8.25 8.64 3lauA1 ILE 272 HA 0.01 0.09 0.57 -0.75 4.18 4.10 3lauA1 ILE 272 HB 0.01 -0.00 0.24 -0.04 1.89 2.10 3lauA1 ILE 272 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 3lauA1 ILE 272 HG13 0.01 0.15 0.07 -0.04 1.21 1.39 3lauA1 ILE 272 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.69 3lauA1 ILE 272 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 3lauA1 ALA 273 H 0.02 0.91 0.35 -0.55 8.40 9.14 3lauA1 ALA 273 HA 0.15 0.14 0.87 -0.75 4.34 4.74 3lauA1 ALA 273 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 3lauA1 ASP 274 H 0.05 0.24 -0.19 -0.55 8.40 7.95 3lauA1 ASP 274 HA 0.07 0.10 0.91 -0.75 4.63 4.95 3lauA1 ASP 274 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.74 3lauA1 ASP 274 HB3 -0.01 0.18 -0.05 -0.04 2.70 2.77 3lauA1 PHE 275 H 0.17 0.20 -0.05 -0.55 8.34 8.11 3lauA1 PHE 275 HA -0.03 0.13 0.26 -0.75 4.62 4.22 3lauA1 PHE 275 HB2 -0.02 -0.00 -0.19 -0.04 3.15 2.89 3lauA1 PHE 275 HB3 -0.02 -0.01 -0.04 -0.04 3.06 2.94 3lauA1 PHE 275 HD2 -0.04 -0.07 -0.23 -0.04 7.28 6.91 3lauA1 PHE 275 HE2 -0.04 0.07 -0.13 -0.04 7.38 7.24 3lauA1 PHE 275 HZ -0.03 0.08 -0.11 -0.04 7.32 7.22 3lauA1 LEU 293 HA -0.05 0.02 0.19 -0.75 4.35 3.75 3lauA1 LEU 293 HB2 -0.14 0.01 0.04 -0.04 1.64 1.52 3lauA1 LEU 293 HB3 -0.23 -0.04 0.04 -0.04 1.64 1.36 3lauA1 LEU 293 HG -0.35 0.05 -0.37 -0.04 1.64 0.92 3lauA1 LEU 293 HD13 -0.77 0.01 -0.02 -0.04 0.93 0.10 3lauA1 LEU 293 HD23 -0.58 -0.00 -0.00 -0.04 0.89 0.27 3lauA1 ASP 294 H -0.05 0.18 0.06 -0.55 8.40 8.05 3lauA1 ASP 294 HA -0.14 0.12 0.34 -0.75 4.63 4.20 3lauA1 ASP 294 HB2 -0.38 -0.01 0.07 -0.04 2.71 2.35 3lauA1 ASP 294 HB3 -0.60 -0.02 0.01 -0.04 2.70 2.05 3lauA1 TYR 295 H 0.21 0.09 -0.45 -0.55 8.29 7.59 3lauA1 TYR 295 HA 0.18 0.26 0.82 -0.75 4.56 5.06 3lauA1 TYR 295 HB2 0.07 -0.00 -0.07 -0.04 3.06 3.02 3lauA1 TYR 295 HB3 0.09 -0.00 0.06 -0.04 2.98 3.09 3lauA1 TYR 295 HD2 -0.01 0.06 -0.08 -0.04 7.15 7.08 3lauA1 TYR 295 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.74 3lauA1 LEU 296 H 0.10 0.32 -0.28 -0.55 8.37 7.97 3lauA1 LEU 296 HA 0.06 0.09 0.62 -0.75 4.35 4.37 3lauA1 LEU 296 HB2 -0.02 0.09 0.06 -0.04 1.64 1.73 3lauA1 LEU 296 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 3lauA1 LEU 296 HG 0.07 -0.05 -0.04 -0.04 1.64 1.58 3lauA1 LEU 296 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 3lauA1 LEU 296 HD23 0.09 -0.00 -0.10 -0.04 0.89 0.84 3lauA1 PRO 297 HA -2.37 0.25 0.46 -0.51 4.44 2.27 3lauA1 PRO 297 HB2 -0.80 -0.01 0.08 -0.04 2.28 1.50 3lauA1 PRO 297 HB3 -0.99 0.09 0.13 -0.04 2.02 1.21 3lauA1 PRO 297 HG2 -0.39 -0.21 0.05 -0.04 2.03 1.44 3lauA1 PRO 297 HG3 -0.26 -0.01 0.13 -0.04 2.03 1.84 3lauA1 PRO 297 HD2 -0.19 0.03 0.23 -0.04 3.68 3.72 3lauA1 PRO 297 HD3 -0.06 0.28 0.24 -0.04 3.65 4.07 3lauA1 PRO 298 HA -0.34 0.06 0.31 -0.51 4.44 3.96 3lauA1 PRO 298 HB2 -0.74 0.03 0.10 -0.04 2.28 1.63 3lauA1 PRO 298 HB3 -0.20 0.09 0.08 -0.04 2.02 1.94 3lauA1 PRO 298 HG2 -0.51 0.08 0.06 -0.04 2.03 1.61 3lauA1 PRO 298 HG3 -0.55 0.24 -0.01 -0.04 2.03 1.67 3lauA1 PRO 298 HD2 -1.24 0.11 0.18 -0.04 3.68 2.69 3lauA1 PRO 298 HD3 -3.33 0.16 0.16 -0.04 3.65 0.61 3lauA1 GLU 299 H -0.46 0.17 -0.15 -0.55 8.60 7.61 3lauA1 GLU 299 HA -0.19 0.09 0.27 -0.75 4.29 3.70 3lauA1 GLU 299 HB2 -0.12 0.14 -0.11 -0.04 2.09 1.96 3lauA1 GLU 299 HB3 -0.21 0.04 0.09 -0.04 1.99 1.87 3lauA1 GLU 299 HG2 -0.27 -0.12 -0.08 -0.04 2.34 1.83 3lauA1 GLU 299 HG3 -0.10 -0.04 -0.07 -0.04 2.34 2.09 3lauA1 MET 300 H -0.31 0.18 -0.37 -0.55 8.47 7.43 3lauA1 MET 300 HA -0.21 0.13 0.53 -0.75 4.52 4.21 3lauA1 MET 300 HB2 -0.25 0.10 0.08 -0.04 2.15 2.04 3lauA1 MET 300 HB3 -0.21 0.01 -0.03 -0.04 2.03 1.76 3lauA1 MET 300 HG2 -0.72 0.04 -0.04 -0.04 2.63 1.87 3lauA1 MET 300 HG3 -0.43 -0.08 -0.02 -0.04 2.56 1.99 3lauA1 MET 300 HE3 -0.33 0.01 -0.02 -0.04 2.10 1.71 3lauA1 ILE 301 H -0.15 0.42 -0.08 -0.55 8.25 7.89 3lauA1 ILE 301 HA -0.00 0.04 0.44 -0.75 4.18 3.91 3lauA1 ILE 301 HB 0.22 -0.06 0.04 -0.04 1.89 2.05 3lauA1 ILE 301 HG12 -0.14 0.08 0.06 -0.04 1.49 1.45 3lauA1 ILE 301 HG13 -0.05 0.07 -0.19 -0.04 1.21 0.99 3lauA1 ILE 301 HG23 0.09 0.02 -0.06 -0.04 0.93 0.94 3lauA1 ILE 301 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 3lauA1 GLU 302 H -0.12 0.53 -0.26 -0.55 8.60 8.21 3lauA1 GLU 302 HA -0.08 0.05 0.50 -0.75 4.29 4.01 3lauA1 GLU 302 HB2 -0.09 0.12 -0.01 -0.04 2.09 2.07 3lauA1 GLU 302 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 3lauA1 GLU 302 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.23 3lauA1 GLU 302 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.23 3lauA1 GLY 303 H -0.09 0.25 -0.77 -0.55 8.43 7.28 3lauA1 GLY 303 HA2 -0.06 0.04 0.31 -0.51 4.01 3.79 3lauA1 GLY 303 HA3 -0.06 -0.02 0.38 -0.51 4.01 3.80 3lauA1 ARG 304 H -0.06 0.50 0.17 -0.55 8.46 8.51 3lauA1 ARG 304 HA -0.03 0.13 0.81 -0.75 4.34 4.50 3lauA1 ARG 304 HB2 -0.07 0.04 0.01 -0.04 1.90 1.85 3lauA1 ARG 304 HB3 -0.04 -0.13 0.15 -0.04 1.80 1.74 3lauA1 ARG 304 HG2 -0.03 -0.06 -0.02 -0.04 1.67 1.51 3lauA1 ARG 304 HG3 -0.04 0.21 -0.68 -0.04 1.67 1.12 3lauA1 ARG 304 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 3lauA1 ARG 304 HD3 -0.06 -0.00 -0.16 -0.04 3.22 2.96 3lauA1 MET 305 H -0.02 0.09 0.14 -0.55 8.47 8.13 3lauA1 MET 305 HA 0.04 0.10 0.56 -0.75 4.52 4.47 3lauA1 MET 305 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.21 3lauA1 MET 305 HB3 -0.04 -0.01 -0.06 -0.04 2.03 1.88 3lauA1 MET 305 HG2 -0.04 -0.01 0.02 -0.04 2.63 2.56 3lauA1 MET 305 HG3 -0.06 0.03 0.09 -0.04 2.56 2.57 3lauA1 MET 305 HE3 0.00 0.00 -0.17 -0.04 2.10 1.89 3lauA1 HIS 306 H -0.14 0.25 0.22 -0.55 8.41 8.20 3lauA1 HIS 306 HA -0.10 0.13 0.78 -0.75 4.63 4.69 3lauA1 HIS 306 HB2 -0.15 -0.08 0.09 -0.04 3.26 3.08 3lauA1 HIS 306 HB3 -0.14 0.07 -0.23 -0.04 3.20 2.86 3lauA1 HIS 306 HD2 -0.24 -0.01 -0.11 -0.04 6.97 6.56 3lauA1 HIS 306 HE1 -0.05 0.02 0.00 -0.04 7.75 7.68 3lauA1 ASP 307 H -0.01 0.07 0.12 -0.55 8.40 8.03 3lauA1 ASP 307 HA -0.17 0.30 0.76 -0.75 4.63 4.77 3lauA1 ASP 307 HB2 -0.09 -0.17 0.25 -0.04 2.71 2.66 3lauA1 ASP 307 HB3 -0.09 0.16 -0.04 -0.04 2.70 2.69 3lauA1 GLU 308 H -0.12 0.26 0.16 -0.55 8.60 8.35 3lauA1 GLU 308 HA -0.13 0.06 0.47 -0.75 4.29 3.93 3lauA1 GLU 308 HB2 -1.09 0.06 0.16 -0.04 2.09 1.17 3lauA1 GLU 308 HB3 -0.38 0.09 0.13 -0.04 1.99 1.79 3lauA1 GLU 308 HG2 -0.05 0.01 -0.24 -0.04 2.34 2.02 3lauA1 GLU 308 HG3 -0.19 0.07 0.01 -0.04 2.34 2.19 3lauA1 LYS 309 H -0.02 0.04 -0.37 -0.55 8.42 7.52 3lauA1 LYS 309 HA 0.08 0.13 0.42 -0.75 4.32 4.20 3lauA1 LYS 309 HB2 0.01 -0.09 0.03 -0.04 1.87 1.78 3lauA1 LYS 309 HB3 0.05 0.13 0.10 -0.04 1.79 2.03 3lauA1 LYS 309 HG2 0.01 -0.12 -0.00 -0.04 1.46 1.31 3lauA1 LYS 309 HG3 0.02 -0.00 -0.11 -0.04 1.46 1.32 3lauA1 LYS 309 HD2 0.06 0.34 0.09 -0.04 1.69 2.15 3lauA1 LYS 309 HD3 0.07 -0.10 0.04 -0.04 1.68 1.66 3lauA1 LYS 309 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 3lauA1 LYS 309 HE3 0.06 0.21 -0.06 -0.04 2.99 3.15 3lauA1 VAL 310 H 0.04 0.41 -0.34 -0.55 8.24 7.79 3lauA1 VAL 310 HA 0.04 0.10 0.51 -0.75 4.13 4.03 3lauA1 VAL 310 HB -0.08 0.04 0.11 -0.04 2.12 2.15 3lauA1 VAL 310 HG13 -0.06 0.01 0.07 -0.04 0.97 0.94 3lauA1 VAL 310 HG23 0.01 0.06 -0.00 -0.04 0.95 0.98 3lauA1 ASP 311 H 0.15 0.45 -0.16 -0.55 8.40 8.28 3lauA1 ASP 311 HA 0.17 0.07 0.50 -0.75 4.63 4.62 3lauA1 ASP 311 HB2 0.29 0.18 0.16 -0.04 2.71 3.29 3lauA1 ASP 311 HB3 0.14 0.01 0.09 -0.04 2.70 2.90 3lauA1 LEU 312 H 0.16 0.23 -0.27 -0.55 8.37 7.95 3lauA1 LEU 312 HA 0.11 0.02 0.47 -0.75 4.35 4.19 3lauA1 LEU 312 HB2 0.15 0.18 0.24 -0.04 1.64 2.17 3lauA1 LEU 312 HB3 0.12 0.08 0.05 -0.04 1.64 1.85 3lauA1 LEU 312 HG 0.11 0.21 0.02 -0.04 1.64 1.94 3lauA1 LEU 312 HD13 0.09 -0.06 -0.11 -0.04 0.93 0.81 3lauA1 LEU 312 HD23 0.16 -0.09 -0.01 -0.04 0.89 0.91 3lauA1 TRP 313 H 0.31 0.31 -0.05 -0.55 7.97 7.99 3lauA1 TRP 313 HA 0.02 0.25 0.38 -0.75 4.62 4.52 3lauA1 TRP 313 HB2 -0.01 0.07 0.17 -0.04 3.23 3.42 3lauA1 TRP 313 HB3 0.00 0.07 0.22 -0.04 3.23 3.48 3lauA1 TRP 313 HD1 0.02 0.11 -0.33 -0.04 7.22 6.98 3lauA1 TRP 313 HE1 -0.02 0.09 -0.54 -0.04 10.20 9.68 3lauA1 TRP 313 HE3 -0.00 0.15 -0.02 -0.04 7.59 7.67 3lauA1 TRP 313 HZ2 -0.49 0.02 -0.07 -0.04 7.44 6.86 3lauA1 TRP 313 HZ3 0.04 0.09 -0.50 -0.04 7.13 6.72 3lauA1 TRP 313 HH2 -0.12 0.09 -0.02 -0.04 7.19 7.09 3lauA1 SER 314 H 0.30 0.45 -0.15 -0.55 8.46 8.52 3lauA1 SER 314 HA 0.20 0.06 0.36 -0.75 4.49 4.36 3lauA1 SER 314 HB2 0.15 0.08 0.15 -0.04 3.95 4.29 3lauA1 SER 314 HB3 0.13 -0.10 -0.00 -0.04 3.93 3.91 3lauA1 LEU 315 H 0.07 0.47 -0.35 -0.55 8.37 8.01 3lauA1 LEU 315 HA 0.01 -0.04 0.39 -0.75 4.35 3.95 3lauA1 LEU 315 HB2 0.06 0.18 0.19 -0.04 1.64 2.03 3lauA1 LEU 315 HB3 0.03 0.15 0.10 -0.04 1.64 1.88 3lauA1 LEU 315 HG 0.06 -0.04 -0.02 -0.04 1.64 1.60 3lauA1 LEU 315 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.95 3lauA1 LEU 315 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.89 3lauA1 GLY 316 H -0.11 0.52 -0.25 -0.55 8.43 8.05 3lauA1 GLY 316 HA2 -0.14 -0.05 0.40 -0.51 4.01 3.70 3lauA1 GLY 316 HA3 -0.29 0.12 0.24 -0.51 4.01 3.57 3lauA1 VAL 317 H -0.35 0.58 -0.10 -0.55 8.24 7.82 3lauA1 VAL 317 HA -0.45 0.03 0.42 -0.75 4.13 3.37 3lauA1 VAL 317 HB -0.04 0.10 0.15 -0.04 2.12 2.29 3lauA1 VAL 317 HG13 -0.28 -0.04 -0.09 -0.04 0.97 0.52 3lauA1 VAL 317 HG23 -0.39 0.05 -0.02 -0.04 0.95 0.55 3lauA1 LEU 318 H -0.12 0.63 -0.16 -0.55 8.37 8.18 3lauA1 LEU 318 HA -0.28 -0.03 0.36 -0.75 4.35 3.63 3lauA1 LEU 318 HB2 -0.15 0.14 0.14 -0.04 1.64 1.73 3lauA1 LEU 318 HB3 -0.61 -0.06 -0.11 -0.04 1.64 0.82 3lauA1 LEU 318 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 3lauA1 LEU 318 HD13 0.00 0.10 -0.06 -0.04 0.93 0.93 3lauA1 LEU 318 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.59 3lauA1 CYS 319 H -0.13 0.65 -0.12 -0.55 8.50 8.35 3lauA1 CYS 319 HA 0.13 -0.04 0.38 -0.75 4.58 4.31 3lauA1 CYS 319 HB2 0.04 0.09 0.10 -0.04 2.97 3.16 3lauA1 CYS 319 HB3 -0.05 0.12 0.10 -0.04 2.97 3.10 3lauA1 TYR 320 H -0.05 0.53 -0.25 -0.55 8.29 7.97 3lauA1 TYR 320 HA -0.07 -0.02 0.41 -0.75 4.56 4.13 3lauA1 TYR 320 HB2 -0.34 0.02 0.10 -0.04 3.06 2.80 3lauA1 TYR 320 HB3 -0.35 0.16 0.20 -0.04 2.98 2.95 3lauA1 TYR 320 HD2 -0.24 0.02 -0.18 -0.04 7.15 6.71 3lauA1 TYR 320 HE2 -0.22 0.09 -0.14 -0.04 6.85 6.54 3lauA1 GLU 321 H -0.03 0.56 -0.05 -0.55 8.60 8.53 3lauA1 GLU 321 HA 0.06 0.14 0.23 -0.75 4.29 3.97 3lauA1 GLU 321 HB2 -0.00 -0.03 -0.15 -0.04 2.09 1.87 3lauA1 GLU 321 HB3 -0.09 0.04 0.04 -0.04 1.99 1.94 3lauA1 GLU 321 HG2 0.08 0.01 -0.36 -0.04 2.34 2.04 3lauA1 GLU 321 HG3 0.04 -0.03 -0.38 -0.04 2.34 1.94 3lauA1 PHE 322 H -0.04 0.67 -0.22 -0.55 8.34 8.21 3lauA1 PHE 322 HA -0.12 0.00 0.36 -0.75 4.62 4.11 3lauA1 PHE 322 HB2 0.21 0.14 0.14 -0.04 3.15 3.59 3lauA1 PHE 322 HB3 0.42 -0.11 -0.06 -0.04 3.06 3.27 3lauA1 PHE 322 HD2 0.21 -0.02 -0.08 -0.04 7.28 7.34 3lauA1 PHE 322 HE2 0.23 -0.06 -0.13 -0.04 7.38 7.38 3lauA1 PHE 322 HZ 0.09 -0.01 -0.09 -0.04 7.32 7.26 3lauA1 LEU 323 H 0.17 0.46 -0.13 -0.55 8.37 8.33 3lauA1 LEU 323 HA 0.19 0.18 0.54 -0.75 4.35 4.51 3lauA1 LEU 323 HB2 -0.02 0.11 0.12 -0.04 1.64 1.81 3lauA1 LEU 323 HB3 0.14 -0.08 0.03 -0.04 1.64 1.68 3lauA1 LEU 323 HG 0.26 0.10 0.05 -0.04 1.64 2.01 3lauA1 LEU 323 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.71 3lauA1 LEU 323 HD23 0.37 -0.00 -0.10 -0.04 0.89 1.11 3lauA1 VAL 324 H -0.09 0.46 -0.12 -0.55 8.24 7.94 3lauA1 VAL 324 HA 0.20 0.13 0.95 -0.75 4.13 4.65 3lauA1 VAL 324 HB -0.39 0.14 0.11 -0.04 2.12 1.93 3lauA1 VAL 324 HG13 -0.03 -0.03 -0.04 -0.04 0.97 0.83 3lauA1 VAL 324 HG23 -0.78 -0.03 -0.00 -0.04 0.95 0.10 3lauA1 GLY 325 H -0.03 0.64 0.14 -0.55 8.43 8.64 3lauA1 GLY 325 HA2 -0.08 0.03 0.42 -0.51 4.01 3.87 3lauA1 GLY 325 HA3 -0.03 0.27 1.02 -0.51 4.01 4.76 3lauA1 LYS 326 H 0.03 0.21 -0.06 -0.55 8.42 8.04 3lauA1 LYS 326 HA 0.03 0.10 0.65 -0.75 4.32 4.35 3lauA1 LYS 326 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 3lauA1 LYS 326 HB3 0.02 0.05 -0.23 -0.04 1.79 1.59 3lauA1 LYS 326 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 3lauA1 LYS 326 HG3 0.08 0.14 -0.34 -0.04 1.46 1.29 3lauA1 LYS 326 HD2 0.00 -0.05 -0.07 -0.04 1.69 1.53 3lauA1 LYS 326 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 3lauA1 LYS 326 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.83 3lauA1 LYS 326 HE3 0.05 -0.04 -0.07 -0.04 2.99 2.89 3lauA1 PRO 327 HA -0.14 0.14 0.46 -0.51 4.44 4.40 3lauA1 PRO 327 HB2 -0.36 0.02 0.01 -0.04 2.28 1.91 3lauA1 PRO 327 HB3 -0.42 0.01 0.05 -0.04 2.02 1.63 3lauA1 PRO 327 HG2 -0.14 -0.03 0.06 -0.04 2.03 1.88 3lauA1 PRO 327 HG3 -0.17 -0.01 0.05 -0.04 2.03 1.86 3lauA1 PRO 327 HD2 -0.01 0.12 0.22 -0.04 3.68 3.97 3lauA1 PRO 327 HD3 0.02 0.11 0.13 -0.04 3.65 3.86 3lauA1 PRO 328 HA -0.92 0.14 0.46 -0.51 4.44 3.61 3lauA1 PRO 328 HB2 -2.02 0.06 -0.05 -0.04 2.28 0.23 3lauA1 PRO 328 HB3 -2.71 0.02 0.08 -0.04 2.02 -0.63 3lauA1 PRO 328 HG2 -1.43 0.05 0.05 -0.04 2.03 0.66 3lauA1 PRO 328 HG3 -1.20 0.05 0.04 -0.04 2.03 0.89 3lauA1 PRO 328 HD2 -0.48 0.06 0.25 -0.04 3.68 3.46 3lauA1 PRO 328 HD3 -0.47 0.16 0.24 -0.04 3.65 3.54 3lauA1 PHE 329 H -0.42 0.07 -0.23 -0.55 8.34 7.21 3lauA1 PHE 329 HA -0.11 0.35 0.87 -0.75 4.62 4.97 3lauA1 PHE 329 HB2 -0.14 -0.02 0.01 -0.04 3.15 2.96 3lauA1 PHE 329 HB3 -0.07 -0.02 0.08 -0.04 3.06 3.02 3lauA1 PHE 329 HD2 -0.06 0.15 -0.15 -0.04 7.28 7.18 3lauA1 PHE 329 HE2 -0.11 -0.03 -0.25 -0.04 7.38 6.95 3lauA1 PHE 329 HZ -0.28 0.05 -0.11 -0.04 7.32 6.93 3lauA1 GLU 330 H -0.13 0.28 -0.35 -0.55 8.60 7.85 3lauA1 GLU 330 HA -0.07 -0.07 0.31 -0.75 4.29 3.70 3lauA1 GLU 330 HB2 -0.06 0.17 0.03 -0.04 2.09 2.19 3lauA1 GLU 330 HB3 -0.03 -0.02 -0.14 -0.04 1.99 1.75 3lauA1 GLU 330 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.22 3lauA1 GLU 330 HG3 -0.07 0.01 0.03 -0.04 2.34 2.26 3lauA1 ALA 331 H -0.05 0.23 0.20 -0.55 8.40 8.22 3lauA1 ALA 331 HA -0.01 0.13 0.52 -0.75 4.34 4.23 3lauA1 ALA 331 HB3 -0.00 0.02 -0.12 -0.04 1.41 1.27 3lauA1 ASN 332 H 0.01 0.14 0.12 -0.55 8.53 8.26 3lauA1 ASN 332 HA 0.01 0.14 0.45 -0.75 4.76 4.61 3lauA1 ASN 332 HB2 0.02 -0.05 0.10 -0.04 2.88 2.91 3lauA1 ASN 332 HB3 0.02 0.02 0.05 -0.04 2.79 2.85 3lauA1 ASN 332 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 3lauA1 ASN 332 HD22 0.02 -0.02 0.04 -0.04 7.74 7.73 3lauA1 THR 333 H 0.03 0.06 -0.04 -0.55 8.28 7.78 3lauA1 THR 333 HA 0.14 0.35 1.05 -0.75 4.39 5.17 3lauA1 THR 333 HB 0.12 -0.04 0.12 -0.04 4.32 4.48 3lauA1 THR 333 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 3lauA1 TYR 334 H 0.51 0.23 0.16 -0.55 8.29 8.64 3lauA1 TYR 334 HA -0.09 0.14 0.38 -0.75 4.56 4.23 3lauA1 TYR 334 HB2 0.09 -0.04 0.15 -0.04 3.06 3.21 3lauA1 TYR 334 HB3 0.10 0.08 0.03 -0.04 2.98 3.14 3lauA1 TYR 334 HD2 0.01 -0.05 0.08 -0.04 7.15 7.16 3lauA1 TYR 334 HE2 0.00 0.04 0.03 -0.04 6.85 6.88 3lauA1 GLN 335 H 0.21 0.07 -0.15 -0.55 8.47 8.06 3lauA1 GLN 335 HA 0.28 0.13 0.34 -0.75 4.36 4.35 3lauA1 GLN 335 HB2 0.09 -0.06 0.02 -0.04 2.15 2.16 3lauA1 GLN 335 HB3 0.08 0.08 -0.01 -0.04 2.02 2.14 3lauA1 GLN 335 HG2 0.06 0.06 0.02 -0.04 2.40 2.49 3lauA1 GLN 335 HG3 0.09 0.07 0.03 -0.04 2.39 2.54 3lauA1 GLN 335 HE21 0.04 0.01 0.06 -0.04 6.97 7.04 3lauA1 GLN 335 HE22 0.08 0.09 0.01 -0.04 7.69 7.83 3lauA1 GLU 336 H 0.08 0.01 -0.32 -0.55 8.60 7.82 3lauA1 GLU 336 HA 0.05 0.09 0.44 -0.75 4.29 4.11 3lauA1 GLU 336 HB2 0.03 -0.05 0.10 -0.04 2.09 2.12 3lauA1 GLU 336 HB3 0.03 0.10 0.04 -0.04 1.99 2.11 3lauA1 GLU 336 HG2 0.03 0.08 0.01 -0.04 2.34 2.42 3lauA1 GLU 336 HG3 0.05 -0.09 0.03 -0.04 2.34 2.28 3lauA1 THR 337 H -0.01 0.42 -0.20 -0.55 8.28 7.94 3lauA1 THR 337 HA -0.02 0.23 0.42 -0.75 4.39 4.28 3lauA1 THR 337 HB -0.28 0.03 0.10 -0.04 4.32 4.14 3lauA1 THR 337 HG23 -0.16 0.04 -0.20 -0.04 1.22 0.86 3lauA1 TYR 338 H 0.01 0.61 -0.05 -0.55 8.29 8.31 3lauA1 TYR 338 HA -0.06 0.05 0.35 -0.75 4.56 4.14 3lauA1 TYR 338 HB2 0.00 0.08 0.15 -0.04 3.06 3.25 3lauA1 TYR 338 HB3 -0.03 -0.00 -0.05 -0.04 2.98 2.86 3lauA1 TYR 338 HD2 0.00 -0.05 -0.14 -0.04 7.15 6.93 3lauA1 TYR 338 HE2 0.06 -0.05 -0.03 -0.04 6.85 6.79 3lauA1 LYS 339 H 0.10 0.39 -0.30 -0.55 8.42 8.06 3lauA1 LYS 339 HA 0.03 0.02 0.44 -0.75 4.32 4.05 3lauA1 LYS 339 HB2 0.04 -0.02 0.09 -0.04 1.87 1.94 3lauA1 LYS 339 HB3 0.04 0.10 0.15 -0.04 1.79 2.05 3lauA1 LYS 339 HG2 0.02 0.05 -0.25 -0.04 1.46 1.24 3lauA1 LYS 339 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 3lauA1 LYS 339 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 3lauA1 LYS 339 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 3lauA1 LYS 339 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 3lauA1 LYS 339 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 3lauA1 ARG 340 H 0.03 0.50 -0.15 -0.55 8.46 8.29 3lauA1 ARG 340 HA 0.08 -0.02 0.43 -0.75 4.34 4.07 3lauA1 ARG 340 HB2 0.09 0.13 0.24 -0.04 1.90 2.32 3lauA1 ARG 340 HB3 0.28 0.11 0.10 -0.04 1.80 2.26 3lauA1 ARG 340 HG2 0.05 0.15 0.13 -0.04 1.67 1.96 3lauA1 ARG 340 HG3 0.06 0.01 -0.06 -0.04 1.67 1.64 3lauA1 ARG 340 HD2 0.07 -0.09 0.02 -0.04 3.22 3.18 3lauA1 ARG 340 HD3 0.04 -0.13 -0.01 -0.04 3.22 3.09 3lauA1 ILE 341 H -0.13 0.57 -0.17 -0.55 8.25 7.98 3lauA1 ILE 341 HA -1.01 0.04 0.41 -0.75 4.18 2.86 3lauA1 ILE 341 HB -0.17 0.03 0.11 -0.04 1.89 1.83 3lauA1 ILE 341 HG12 -0.63 -0.03 -0.04 -0.04 1.49 0.75 3lauA1 ILE 341 HG13 -0.27 0.13 0.03 -0.04 1.21 1.06 3lauA1 ILE 341 HG23 -0.31 0.01 -0.23 -0.04 0.93 0.35 3lauA1 ILE 341 HD13 -0.15 -0.01 -0.11 -0.04 0.88 0.58 3lauA1 SER 342 H -0.06 0.63 -0.02 -0.55 8.46 8.47 3lauA1 SER 342 HA 0.00 -0.04 0.39 -0.75 4.49 4.09 3lauA1 SER 342 HB2 -0.01 0.05 0.13 -0.04 3.95 4.08 3lauA1 SER 342 HB3 -0.00 -0.07 0.01 -0.04 3.93 3.83 3lauA1 ARG 343 H 0.00 0.45 -0.34 -0.55 8.46 8.02 3lauA1 ARG 343 HA -0.03 0.07 0.61 -0.75 4.34 4.24 3lauA1 ARG 343 HB2 0.03 0.05 -0.01 -0.04 1.90 1.92 3lauA1 ARG 343 HB3 0.00 -0.07 0.08 -0.04 1.80 1.77 3lauA1 ARG 343 HG2 -0.02 -0.07 -0.05 -0.04 1.67 1.49 3lauA1 ARG 343 HG3 0.00 0.24 0.08 -0.04 1.67 1.95 3lauA1 ARG 343 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.07 3lauA1 ARG 343 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 3lauA1 VAL 344 H 0.06 0.32 -0.57 -0.55 8.24 7.51 3lauA1 VAL 344 HA 0.36 0.03 0.32 -0.75 4.13 4.08 3lauA1 VAL 344 HB 0.21 0.04 0.16 -0.04 2.12 2.49 3lauA1 VAL 344 HG13 0.48 -0.01 0.11 -0.04 0.97 1.51 3lauA1 VAL 344 HG23 0.34 -0.03 -0.13 -0.04 0.95 1.09 3lauA1 GLU 345 H 0.26 0.72 0.02 -0.55 8.60 9.05 3lauA1 GLU 345 HA 0.04 0.14 0.89 -0.75 4.29 4.60 3lauA1 GLU 345 HB2 0.05 0.01 -0.06 -0.04 2.09 2.05 3lauA1 GLU 345 HB3 0.11 -0.01 0.14 -0.04 1.99 2.19 3lauA1 GLU 345 HG2 0.06 -0.00 -0.16 -0.04 2.34 2.19 3lauA1 GLU 345 HG3 -0.00 -0.00 -0.12 -0.04 2.34 2.17 3lauA1 PHE 346 H -0.32 0.37 0.18 -0.55 8.34 8.02 3lauA1 PHE 346 HA -0.21 0.14 0.58 -0.75 4.62 4.38 3lauA1 PHE 346 HB2 -0.75 0.05 0.11 -0.04 3.15 2.52 3lauA1 PHE 346 HB3 -0.74 0.05 -0.34 -0.04 3.06 2.00 3lauA1 PHE 346 HD2 -0.41 0.04 -0.37 -0.04 7.28 6.51 3lauA1 PHE 346 HE2 -0.74 0.02 -0.12 -0.04 7.38 6.50 3lauA1 PHE 346 HZ -0.18 -0.03 -0.15 -0.04 7.32 6.92 3lauA1 THR 347 H -0.08 0.25 0.17 -0.55 8.28 8.07 3lauA1 THR 347 HA -0.34 0.20 1.00 -0.75 4.39 4.50 3lauA1 THR 347 HB -0.06 0.01 0.03 -0.04 4.32 4.26 3lauA1 THR 347 HG23 -0.09 -0.00 -0.17 -0.04 1.22 0.91 3lauA1 PHE 348 H 0.03 0.14 0.14 -0.55 8.34 8.09 3lauA1 PHE 348 HA 0.05 0.23 0.89 -0.75 4.62 5.04 3lauA1 PHE 348 HB2 -0.08 -0.06 0.10 -0.04 3.15 3.07 3lauA1 PHE 348 HB3 -0.13 0.13 0.00 -0.04 3.06 3.02 3lauA1 PHE 348 HD2 -0.06 0.01 -0.01 -0.04 7.28 7.18 3lauA1 PHE 348 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 3lauA1 PHE 348 HZ 0.17 0.02 -0.03 -0.04 7.32 7.44 3lauA1 PRO 349 HA -0.13 0.08 0.53 -0.51 4.44 4.41 3lauA1 PRO 349 HB2 -1.49 -0.07 0.03 -0.04 2.28 0.71 3lauA1 PRO 349 HB3 -0.30 0.04 0.12 -0.04 2.02 1.84 3lauA1 PRO 349 HG2 -0.27 0.12 0.08 -0.04 2.03 1.91 3lauA1 PRO 349 HG3 -0.10 0.07 0.01 -0.04 2.03 1.97 3lauA1 PRO 349 HD2 -0.31 0.06 0.21 -0.04 3.68 3.60 3lauA1 PRO 349 HD3 -0.05 0.33 0.23 -0.04 3.65 4.12 3lauA1 ASP 350 H -0.10 0.14 0.16 -0.55 8.40 8.04 3lauA1 ASP 350 HA -0.08 0.13 0.32 -0.75 4.63 4.26 3lauA1 ASP 350 HB2 0.04 -0.01 0.06 -0.04 2.71 2.76 3lauA1 ASP 350 HB3 0.01 0.01 0.08 -0.04 2.70 2.75 3lauA1 PHE 351 H -0.43 0.06 -0.34 -0.55 8.34 7.07 3lauA1 PHE 351 HA -0.00 0.13 0.56 -0.75 4.62 4.55 3lauA1 PHE 351 HB2 0.01 -0.02 0.11 -0.04 3.15 3.21 3lauA1 PHE 351 HB3 0.00 -0.03 0.04 -0.04 3.06 3.03 3lauA1 PHE 351 HD2 -0.00 -0.08 -0.15 -0.04 7.28 7.01 3lauA1 PHE 351 HE2 -0.03 0.16 -0.00 -0.04 7.38 7.46 3lauA1 PHE 351 HZ -0.06 0.13 0.10 -0.04 7.32 7.45 3lauA1 VAL 352 H -0.37 0.46 -0.36 -0.55 8.24 7.42 3lauA1 VAL 352 HA -0.03 0.02 0.63 -0.75 4.13 4.00 3lauA1 VAL 352 HB -0.24 0.08 0.09 -0.04 2.12 2.01 3lauA1 VAL 352 HG13 -0.26 0.01 -0.13 -0.04 0.97 0.55 3lauA1 VAL 352 HG23 -0.34 0.00 -0.01 -0.04 0.95 0.56 3lauA1 THR 353 H -0.01 0.09 0.17 -0.55 8.28 7.99 3lauA1 THR 353 HA -0.05 0.21 0.35 -0.75 4.39 4.15 3lauA1 THR 353 HB 0.06 -0.10 0.18 -0.04 4.32 4.42 3lauA1 THR 353 HG23 0.11 0.07 0.09 -0.04 1.22 1.45 3lauA1 GLU 354 H -0.04 0.18 0.17 -0.55 8.60 8.36 3lauA1 GLU 354 HA -0.15 0.16 0.40 -0.75 4.29 3.94 3lauA1 GLU 354 HB2 -0.03 0.06 0.16 -0.04 2.09 2.23 3lauA1 GLU 354 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.01 3lauA1 GLU 354 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.17 3lauA1 GLU 354 HG3 -0.05 0.05 0.05 -0.04 2.34 2.34 3lauA1 GLY 355 H 0.04 0.09 -0.08 -0.55 8.43 7.93 3lauA1 GLY 355 HA2 0.11 0.10 0.39 -0.51 4.01 4.09 3lauA1 GLY 355 HA3 0.24 0.06 0.27 -0.51 4.01 4.07 3lauA1 ALA 356 H -0.66 0.07 -0.29 -0.55 8.40 6.97 3lauA1 ALA 356 HA -1.64 0.03 0.37 -0.75 4.34 2.35 3lauA1 ALA 356 HB3 -0.77 0.05 0.02 -0.04 1.41 0.66 3lauA1 ARG 357 H -0.47 0.52 -0.21 -0.55 8.46 7.75 3lauA1 ARG 357 HA -0.66 0.03 0.33 -0.75 4.34 3.30 3lauA1 ARG 357 HB2 -0.38 0.06 0.10 -0.04 1.90 1.64 3lauA1 ARG 357 HB3 -0.61 -0.01 -0.02 -0.04 1.80 1.11 3lauA1 ARG 357 HG2 -1.87 -0.05 -0.05 -0.04 1.67 -0.34 3lauA1 ARG 357 HG3 -0.61 0.31 -0.12 -0.04 1.67 1.21 3lauA1 ARG 357 HD2 -0.33 -0.10 -0.09 -0.04 3.22 2.66 3lauA1 ARG 357 HD3 -0.53 -0.04 -0.04 -0.04 3.22 2.57 3lauA1 ASP 358 H -0.19 0.49 -0.19 -0.55 8.40 7.96 3lauA1 ASP 358 HA -0.00 0.04 0.38 -0.75 4.63 4.29 3lauA1 ASP 358 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3lauA1 ASP 358 HB3 0.12 0.07 0.17 -0.04 2.70 3.02 3lauA1 LEU 359 H -0.27 0.42 -0.11 -0.55 8.37 7.86 3lauA1 LEU 359 HA -0.18 0.03 0.44 -0.75 4.35 3.88 3lauA1 LEU 359 HB2 -0.93 -0.08 0.11 -0.04 1.64 0.69 3lauA1 LEU 359 HB3 -0.47 0.07 0.15 -0.04 1.64 1.35 3lauA1 LEU 359 HG -0.14 0.04 -0.30 -0.04 1.64 1.21 3lauA1 LEU 359 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.81 3lauA1 LEU 359 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 3lauA1 ILE 360 H -0.18 0.69 -0.02 -0.55 8.25 8.19 3lauA1 ILE 360 HA -0.08 -0.01 0.43 -0.75 4.18 3.76 3lauA1 ILE 360 HB 0.19 0.06 0.09 -0.04 1.89 2.19 3lauA1 ILE 360 HG12 -0.07 0.03 0.01 -0.04 1.49 1.42 3lauA1 ILE 360 HG13 -0.18 -0.04 0.02 -0.04 1.21 0.96 3lauA1 ILE 360 HG23 0.02 0.01 -0.18 -0.04 0.93 0.75 3lauA1 ILE 360 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.66 3lauA1 SER 361 H 0.14 0.70 -0.12 -0.55 8.46 8.64 3lauA1 SER 361 HA 0.27 0.04 0.33 -0.75 4.49 4.38 3lauA1 SER 361 HB2 0.10 0.09 0.12 -0.04 3.95 4.23 3lauA1 SER 361 HB3 0.13 -0.06 -0.03 -0.04 3.93 3.93 3lauA1 ARG 362 H 0.05 0.38 -0.35 -0.55 8.46 7.98 3lauA1 ARG 362 HA 0.08 0.05 0.49 -0.75 4.34 4.21 3lauA1 ARG 362 HB2 0.05 0.10 0.19 -0.04 1.90 2.20 3lauA1 ARG 362 HB3 0.08 -0.06 0.04 -0.04 1.80 1.81 3lauA1 ARG 362 HG2 0.08 -0.04 0.03 -0.04 1.67 1.70 3lauA1 ARG 362 HG3 0.08 0.17 0.09 -0.04 1.67 1.97 3lauA1 ARG 362 HD2 0.15 -0.04 -0.05 -0.04 3.22 3.24 3lauA1 ARG 362 HD3 0.11 -0.04 0.01 -0.04 3.22 3.25 3lauA1 LEU 363 H 0.00 0.48 -0.05 -0.55 8.37 8.26 3lauA1 LEU 363 HA 0.05 -0.01 0.45 -0.75 4.35 4.08 3lauA1 LEU 363 HB2 -0.09 0.07 0.17 -0.04 1.64 1.75 3lauA1 LEU 363 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.56 3lauA1 LEU 363 HG -0.01 0.11 0.04 -0.04 1.64 1.74 3lauA1 LEU 363 HD13 -0.03 -0.05 -0.20 -0.04 0.93 0.61 3lauA1 LEU 363 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 3lauA1 LEU 364 H -0.04 0.51 -0.33 -0.55 8.37 7.96 3lauA1 LEU 364 HA -0.27 0.10 0.69 -0.75 4.35 4.11 3lauA1 LEU 364 HB2 -0.11 0.08 0.07 -0.04 1.64 1.63 3lauA1 LEU 364 HB3 -0.38 -0.04 0.10 -0.04 1.64 1.27 3lauA1 LEU 364 HG -0.47 0.01 -0.08 -0.04 1.64 1.06 3lauA1 LEU 364 HD13 -1.02 -0.01 -0.17 -0.04 0.93 -0.31 3lauA1 LEU 364 HD23 -1.52 -0.01 -0.12 -0.04 0.89 -0.81 3lauA1 LYS 365 H 0.22 0.29 -0.60 -0.55 8.42 7.78 3lauA1 LYS 365 HA 0.23 0.10 0.63 -0.75 4.32 4.53 3lauA1 LYS 365 HB2 0.15 0.04 -0.11 -0.04 1.87 1.91 3lauA1 LYS 365 HB3 0.14 -0.17 -0.10 -0.04 1.79 1.62 3lauA1 LYS 365 HG2 0.12 0.21 -0.02 -0.04 1.46 1.72 3lauA1 LYS 365 HG3 0.10 0.04 -0.10 -0.04 1.46 1.47 3lauA1 LYS 365 HD2 0.11 -0.14 0.02 -0.04 1.69 1.64 3lauA1 LYS 365 HD3 0.14 0.03 0.04 -0.04 1.68 1.85 3lauA1 LYS 365 HE2 0.10 0.17 -0.09 -0.04 2.99 3.13 3lauA1 LYS 365 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.96 3lauA1 HIS 366 H 0.29 0.16 0.13 -0.55 8.41 8.44 3lauA1 HIS 366 HA 0.06 0.08 0.33 -0.75 4.63 4.35 3lauA1 HIS 366 HB2 0.08 0.13 0.11 -0.04 3.26 3.54 3lauA1 HIS 366 HB3 0.05 -0.12 0.11 -0.04 3.20 3.20 3lauA1 HIS 366 HD2 -0.06 0.17 0.08 -0.04 6.97 7.12 3lauA1 HIS 366 HE1 -0.06 -0.05 -0.05 -0.04 7.75 7.55 3lauA1 ASN 367 H 0.16 0.07 -0.13 -0.55 8.53 8.08 3lauA1 ASN 367 HA -0.01 0.13 0.57 -0.75 4.76 4.70 3lauA1 ASN 367 HB2 0.10 0.05 0.08 -0.04 2.88 3.06 3lauA1 ASN 367 HB3 0.08 -0.00 0.11 -0.04 2.79 2.94 3lauA1 ASN 367 HD21 0.03 -0.00 -0.02 -0.04 7.03 7.00 3lauA1 ASN 367 HD22 0.05 0.04 -0.00 -0.04 7.74 7.79 3lauA1 PRO 368 HA 0.04 0.18 0.38 -0.51 4.44 4.53 3lauA1 PRO 368 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.26 3lauA1 PRO 368 HB3 -0.01 -0.08 0.08 -0.04 2.02 1.96 3lauA1 PRO 368 HG2 -0.08 0.02 0.12 -0.04 2.03 2.05 3lauA1 PRO 368 HG3 -0.12 0.09 0.13 -0.04 2.03 2.09 3lauA1 PRO 368 HD2 -0.04 0.01 0.22 -0.04 3.68 3.83 3lauA1 PRO 368 HD3 -0.13 0.39 0.45 -0.04 3.65 4.31 3lauA1 SER 369 H 0.02 0.09 -0.20 -0.55 8.46 7.82 3lauA1 SER 369 HA 0.03 0.08 0.41 -0.75 4.49 4.26 3lauA1 SER 369 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 3lauA1 SER 369 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 3lauA1 GLN 370 H 0.06 0.41 -0.48 -0.55 8.47 7.92 3lauA1 GLN 370 HA 0.05 0.07 0.61 -0.75 4.36 4.34 3lauA1 GLN 370 HB2 0.08 0.19 0.08 -0.04 2.15 2.46 3lauA1 GLN 370 HB3 0.08 0.01 0.06 -0.04 2.02 2.13 3lauA1 GLN 370 HG2 0.05 0.01 0.01 -0.04 2.40 2.43 3lauA1 GLN 370 HG3 0.05 -0.10 -0.09 -0.04 2.39 2.21 3lauA1 GLN 370 HE21 0.05 -0.00 0.01 -0.04 6.97 6.98 3lauA1 GLN 370 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.65 3lauA1 ARG 371 H 0.08 0.30 -0.29 -0.55 8.46 7.99 3lauA1 ARG 371 HA 0.09 0.30 0.58 -0.75 4.34 4.56 3lauA1 ARG 371 HB2 0.09 -0.00 0.19 -0.04 1.90 2.14 3lauA1 ARG 371 HB3 0.11 -0.04 0.10 -0.04 1.80 1.93 3lauA1 ARG 371 HG2 0.17 0.07 0.03 -0.04 1.67 1.90 3lauA1 ARG 371 HG3 0.12 -0.04 0.02 -0.04 1.67 1.73 3lauA1 ARG 371 HD2 0.14 -0.14 0.14 -0.04 3.22 3.31 3lauA1 ARG 371 HD3 0.25 0.02 0.10 -0.04 3.22 3.54 3lauA1 PRO 372 HA 0.07 0.03 0.40 -0.51 4.44 4.43 3lauA1 PRO 372 HB2 0.09 -0.01 -0.05 -0.04 2.28 2.27 3lauA1 PRO 372 HB3 0.09 0.03 0.05 -0.04 2.02 2.15 3lauA1 PRO 372 HG2 0.08 -0.03 -0.08 -0.04 2.03 1.95 3lauA1 PRO 372 HG3 0.08 0.03 -0.06 -0.04 2.03 2.03 3lauA1 PRO 372 HD2 0.08 0.16 -0.01 -0.04 3.68 3.87 3lauA1 PRO 372 HD3 0.08 0.18 0.06 -0.04 3.65 3.93 3lauA1 MET 373 H 0.07 0.05 0.16 -0.55 8.47 8.20 3lauA1 MET 373 HA 0.08 0.20 0.63 -0.75 4.52 4.68 3lauA1 MET 373 HB2 0.06 -0.09 0.11 -0.04 2.15 2.19 3lauA1 MET 373 HB3 0.06 -0.07 0.13 -0.04 2.03 2.11 3lauA1 MET 373 HG2 0.06 0.06 0.04 -0.04 2.63 2.74 3lauA1 MET 373 HG3 0.05 0.08 0.04 -0.04 2.56 2.69 3lauA1 MET 373 HE3 0.04 0.00 0.01 -0.04 2.10 2.11 3lauA1 LEU 374 H 0.08 0.20 0.15 -0.55 8.37 8.25 3lauA1 LEU 374 HA 0.07 0.13 0.38 -0.75 4.35 4.18 3lauA1 LEU 374 HB2 0.05 -0.03 0.15 -0.04 1.64 1.77 3lauA1 LEU 374 HB3 0.03 0.10 0.03 -0.04 1.64 1.76 3lauA1 LEU 374 HG 0.08 -0.02 0.05 -0.04 1.64 1.71 3lauA1 LEU 374 HD13 -0.15 0.02 -0.11 -0.04 0.93 0.66 3lauA1 LEU 374 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 3lauA1 ARG 375 H 0.06 0.11 -0.12 -0.55 8.46 7.96 3lauA1 ARG 375 HA 0.06 0.12 0.39 -0.75 4.34 4.15 3lauA1 ARG 375 HB2 0.05 0.06 0.04 -0.04 1.90 2.01 3lauA1 ARG 375 HB3 0.05 0.03 0.08 -0.04 1.80 1.92 3lauA1 ARG 375 HG2 0.05 -0.08 -0.00 -0.04 1.67 1.60 3lauA1 ARG 375 HG3 0.05 0.05 -0.23 -0.04 1.67 1.49 3lauA1 ARG 375 HD2 0.04 0.03 -0.06 -0.04 3.22 3.19 3lauA1 ARG 375 HD3 0.04 0.03 -0.01 -0.04 3.22 3.23 3lauA1 GLU 376 H 0.07 0.13 -0.46 -0.55 8.60 7.80 3lauA1 GLU 376 HA 0.07 0.08 0.41 -0.75 4.29 4.11 3lauA1 GLU 376 HB2 0.08 0.16 0.07 -0.04 2.09 2.36 3lauA1 GLU 376 HB3 0.09 0.04 0.04 -0.04 1.99 2.12 3lauA1 GLU 376 HG2 0.06 0.05 -0.01 -0.04 2.34 2.39 3lauA1 GLU 376 HG3 0.06 -0.12 0.04 -0.04 2.34 2.28 3lauA1 VAL 377 H 0.09 0.34 -0.31 -0.55 8.24 7.81 3lauA1 VAL 377 HA 0.14 0.04 0.46 -0.75 4.13 4.01 3lauA1 VAL 377 HB 0.08 0.20 0.20 -0.04 2.12 2.57 3lauA1 VAL 377 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 3lauA1 VAL 377 HG23 0.08 0.03 -0.07 -0.04 0.95 0.94 3lauA1 LEU 378 H 0.09 0.44 -0.07 -0.55 8.37 8.28 3lauA1 LEU 378 HA 0.09 0.05 0.36 -0.75 4.35 4.09 3lauA1 LEU 378 HB2 0.06 0.06 0.11 -0.04 1.64 1.83 3lauA1 LEU 378 HB3 0.06 -0.05 0.06 -0.04 1.64 1.66 3lauA1 LEU 378 HG 0.07 0.09 0.01 -0.04 1.64 1.77 3lauA1 LEU 378 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 3lauA1 LEU 378 HD23 0.07 0.01 0.01 -0.04 0.89 0.93 3lauA1 GLU 379 H 0.10 0.21 -0.60 -0.55 8.60 7.76 3lauA1 GLU 379 HA 0.06 0.14 0.76 -0.75 4.29 4.50 3lauA1 GLU 379 HB2 0.06 0.01 0.03 -0.04 2.09 2.15 3lauA1 GLU 379 HB3 0.04 -0.06 0.11 -0.04 1.99 2.04 3lauA1 GLU 379 HG2 0.04 -0.03 -0.08 -0.04 2.34 2.23 3lauA1 GLU 379 HG3 0.05 0.34 0.01 -0.04 2.34 2.70 3lauA1 HIS 380 H 0.21 0.40 -0.38 -0.55 8.41 8.09 3lauA1 HIS 380 HA 0.08 0.11 0.50 -0.75 4.63 4.57 3lauA1 HIS 380 HB2 0.11 0.20 0.26 -0.04 3.26 3.80 3lauA1 HIS 380 HB3 0.17 -0.08 0.20 -0.04 3.20 3.45 3lauA1 HIS 380 HD2 0.07 0.08 0.01 -0.04 6.97 7.09 3lauA1 HIS 380 HE1 0.14 0.02 0.08 -0.04 7.75 7.94 3lauA1 PRO 381 HA 0.03 0.11 0.37 -0.51 4.44 4.44 3lauA1 PRO 381 HB2 0.02 0.00 -0.00 -0.04 2.28 2.25 3lauA1 PRO 381 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 3lauA1 PRO 381 HG2 -0.29 -0.05 0.09 -0.04 2.03 1.74 3lauA1 PRO 381 HG3 -0.17 0.07 0.09 -0.04 2.03 1.99 3lauA1 PRO 381 HD2 -0.83 0.08 0.27 -0.04 3.68 3.16 3lauA1 PRO 381 HD3 -0.17 0.25 0.26 -0.04 3.65 3.95 3lauA1 TRP 382 H 0.83 0.13 -0.31 -0.55 7.97 8.08 3lauA1 TRP 382 HA 0.10 0.09 0.48 -0.75 4.62 4.54 3lauA1 TRP 382 HB2 0.24 -0.05 -0.02 -0.04 3.23 3.36 3lauA1 TRP 382 HB3 0.15 0.07 -0.06 -0.04 3.23 3.35 3lauA1 TRP 382 HD1 0.04 -0.04 0.01 -0.04 7.22 7.19 3lauA1 TRP 382 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 3lauA1 TRP 382 HE3 -0.03 0.04 -0.21 -0.04 7.59 7.35 3lauA1 TRP 382 HZ2 0.04 -0.02 0.03 -0.04 7.44 7.44 3lauA1 TRP 382 HZ3 0.04 0.05 -0.11 -0.04 7.13 7.06 3lauA1 TRP 382 HH2 0.07 0.02 -0.07 -0.04 7.19 7.18 3lauA1 ILE 383 H 0.43 0.20 -0.22 -0.55 8.25 8.10 3lauA1 ILE 383 HA -0.17 -0.00 0.47 -0.75 4.18 3.72 3lauA1 ILE 383 HB 0.18 0.23 0.13 -0.04 1.89 2.38 3lauA1 ILE 383 HG12 0.35 -0.17 0.04 -0.04 1.49 1.67 3lauA1 ILE 383 HG13 0.20 0.25 0.04 -0.04 1.21 1.65 3lauA1 ILE 383 HG23 0.05 0.01 -0.12 -0.04 0.93 0.82 3lauA1 ILE 383 HD13 0.22 -0.01 -0.03 -0.04 0.88 1.02 3lauA1 THR 384 H 0.06 0.58 -0.08 -0.55 8.28 8.30 3lauA1 THR 384 HA -0.03 0.09 0.35 -0.75 4.39 4.06 3lauA1 THR 384 HB -0.00 -0.03 0.03 -0.04 4.32 4.27 3lauA1 THR 384 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 3lauA1 ALA 385 H -0.08 0.14 -0.74 -0.55 8.40 7.18 3lauA1 ALA 385 HA -0.07 0.11 0.68 -0.75 4.34 4.31 3lauA1 ALA 385 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 3lauA1 ASN 386 H -0.33 0.26 -0.17 -0.55 8.53 7.74 3lauA1 ASN 386 HA -0.23 0.22 0.99 -0.75 4.76 4.99 3lauA1 ASN 386 HB2 -0.94 0.11 0.07 -0.04 2.88 2.08 3lauA1 ASN 386 HB3 -0.47 -0.12 -0.21 -0.04 2.79 1.95 3lauA1 ASN 386 HD21 -0.38 -0.12 -0.03 -0.04 7.03 6.45 3lauA1 ASN 386 HD22 -1.32 0.48 0.11 -0.04 7.74 6.97 3lauA1 SER 387 H -0.21 0.67 0.11 -0.55 8.46 8.49 3lauA1 SER 387 HA -0.16 -0.06 0.36 -0.75 4.49 3.88 3lauA1 SER 387 HB2 -0.09 0.01 -0.01 -0.04 3.95 3.81 3lauA1 SER 387 HB3 -0.07 0.07 0.07 -0.04 3.93 3.96 3lauA1 SER 388 H -0.12 0.12 0.21 -0.55 8.46 8.12 3lauA1 SER 388 HA -0.08 0.14 0.44 -0.75 4.49 4.24 3lauA1 SER 388 HB2 -0.08 -0.01 0.14 -0.04 3.95 3.96 3lauA1 SER 388 HB3 -0.11 -0.00 0.10 -0.04 3.93 3.87 3lauA1 LYS 389 H -0.05 0.06 -0.58 -0.55 8.42 7.30 3lauA1 LYS 389 HA -0.03 0.20 0.81 -0.75 4.32 4.55 3lauA1 LYS 389 HB2 -0.01 -0.06 -0.03 -0.04 1.87 1.73 3lauA1 LYS 389 HB3 -0.01 0.10 -0.01 -0.04 1.79 1.83 3lauA1 LYS 389 HG2 -0.03 0.10 -0.11 -0.04 1.46 1.39 3lauA1 LYS 389 HG3 -0.04 -0.15 -0.48 -0.04 1.46 0.74 3lauA1 LYS 389 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 3lauA1 LYS 389 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 3lauA1 LYS 389 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 3lauA1 LYS 389 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.79 3lauA1 PRO 390 HA -0.00 0.11 0.47 -0.51 4.44 4.50 3lauA1 PRO 390 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.20 3lauA1 PRO 390 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 3lauA1 PRO 390 HG2 -0.00 0.03 0.02 -0.04 2.03 2.03 3lauA1 PRO 390 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 3lauA1 PRO 390 HD2 -0.01 0.10 0.21 -0.04 3.68 3.93 3lauA1 PRO 390 HD3 -0.02 0.17 0.08 -0.04 3.65 3.84 3lauA1 SER 391 H 0.02 0.13 0.05 -0.55 8.46 8.11 3lauA1 SER 391 HA 0.04 0.17 0.32 -0.75 4.49 4.27 3lauA1 SER 391 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 3lauA1 SER 391 HB3 0.03 0.00 0.09 -0.04 3.93 4.01