============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 3 0.900 51.974 39.485 66.016 -99.200 -91.000 TYR 7 0.840 67.395 39.566 65.186 -99.200 -91.000 PHE 8 1.000 65.618 40.714 56.964 -99.200 -91.000 TYR 9 0.840 76.116 38.044 59.046 -99.200 -91.000 TRP 21 1.040 80.605 46.315 54.023 -99.200 -91.000 TRP6 21 1.020 82.046 46.864 52.243 -99.200 -91.000 PHE 22 1.000 78.594 43.853 61.654 -99.200 -91.000 TYR 27 0.840 62.516 44.910 57.886 -99.200 -91.000 PHE 36 1.000 76.078 46.822 66.064 -99.200 -91.000 TRP 48 1.040 58.691 53.137 65.653 -99.200 -91.000 TRP6 48 1.020 58.210 50.851 66.004 -99.200 -91.000 TRP 57 1.040 65.358 47.343 73.852 -99.200 -91.000 TRP6 57 1.020 64.003 45.451 73.456 -99.200 -91.000 HIS 62 0.900 76.921 41.198 75.685 -99.200 -91.000 HIS 80 0.900 91.711 27.949 51.251 -99.200 -91.000 PHE 81 1.000 84.464 23.719 49.767 -99.200 -91.000 TYR 82 0.840 81.125 27.758 47.531 -99.200 -91.000 HIS 90 0.900 84.686 36.208 45.627 -99.200 -91.000 TRP 94 1.040 73.315 33.508 59.638 -99.200 -91.000 TRP6 94 1.020 75.005 33.651 61.279 -99.200 -91.000 HIS 105 0.900 55.053 25.616 74.967 -99.200 -91.000 TRP 109 1.040 66.189 28.534 64.387 -99.200 -91.000 TRP6 109 1.020 66.572 30.735 65.155 -99.200 -91.000 TYR 110 0.840 61.083 30.547 59.370 -99.200 -91.000 TYR 115 0.840 81.045 32.640 48.227 -99.200 -91.000 HIS 133 0.900 69.718 27.753 72.156 -99.200 -91.000 HIS 137 0.900 66.924 34.804 76.073 -99.200 -91.000 TYR 145 0.840 62.102 43.829 69.227 -99.200 -91.000 HIS 162 0.900 45.095 56.524 42.520 -99.200 -91.000 HIS 166 0.900 47.681 55.472 32.604 -99.200 -91.000 TRP 178 1.040 48.141 53.990 40.670 -99.200 -91.000 TRP6 178 1.020 50.419 54.279 41.218 -99.200 -91.000 PHE 182 1.000 49.544 48.123 50.538 -99.200 -91.000 TYR 183 0.840 52.122 47.339 59.356 -99.200 -91.000 TRP 191 1.040 43.701 45.794 36.437 -99.200 -91.000 TRP6 191 1.020 41.854 47.117 35.816 -99.200 -91.000 PHE 204 1.000 54.221 41.272 38.615 -99.200 -91.000 PHE 215 1.000 55.047 47.715 53.164 -99.200 -91.000 TRP 218 1.040 52.646 50.504 39.547 -99.200 -91.000 TRP6 218 1.020 52.809 49.481 37.430 -99.200 -91.000 TYR 231 0.840 39.396 45.227 30.197 -99.200 -91.000 HIS 234 0.900 37.285 41.919 41.688 -99.200 -91.000 HIS 237 0.900 45.838 45.250 54.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3hE1 GLY 5001 HA2 -0.03 -0.06 0.15 -0.51 4.01 3.55 1r3hE1 GLY 5001 HA3 -0.07 -0.09 0.23 -0.51 4.01 3.56 1r3hE1 SER 5002 H -0.14 0.09 0.13 -0.55 8.46 8.00 1r3hE1 SER 5002 HA -0.11 0.24 1.01 -0.75 4.49 4.88 1r3hE1 SER 5002 HB2 -0.02 -0.04 -0.04 -0.04 3.95 3.80 1r3hE1 SER 5002 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 1r3hE1 HIS 5003 H 0.09 0.15 0.17 -0.55 8.41 8.27 1r3hE1 HIS 5003 HA 0.07 0.23 0.92 -0.75 4.63 5.09 1r3hE1 HIS 5003 HB2 0.11 -0.03 0.15 -0.04 3.26 3.45 1r3hE1 HIS 5003 HB3 0.11 -0.06 0.22 -0.04 3.20 3.43 1r3hE1 HIS 5003 HD2 0.08 -0.01 -0.04 -0.04 6.97 6.96 1r3hE1 HIS 5003 HE1 0.08 0.04 -0.08 -0.04 7.75 7.75 1r3hE1 SER 5004 H 0.25 0.29 0.30 -0.55 8.46 8.75 1r3hE1 SER 5004 HA 0.16 0.26 0.60 -0.75 4.49 4.75 1r3hE1 SER 5004 HB2 0.06 -0.12 0.19 -0.04 3.95 4.05 1r3hE1 SER 5004 HB3 0.07 0.27 0.25 -0.04 3.93 4.49 1r3hE1 LEU 5005 H 0.13 0.15 0.18 -0.55 8.37 8.28 1r3hE1 LEU 5005 HA 0.15 0.24 0.73 -0.75 4.35 4.72 1r3hE1 LEU 5005 HB2 0.24 0.07 -0.11 -0.04 1.64 1.80 1r3hE1 LEU 5005 HB3 0.25 -0.04 0.10 -0.04 1.64 1.91 1r3hE1 LEU 5005 HG 0.50 -0.04 0.04 -0.04 1.64 2.09 1r3hE1 LEU 5005 HD13 0.20 0.02 -0.11 -0.04 0.93 1.01 1r3hE1 LEU 5005 HD23 0.40 -0.00 -0.04 -0.04 0.89 1.20 1r3hE1 ARG 5006 H 0.12 0.36 0.25 -0.55 8.46 8.64 1r3hE1 ARG 5006 HA -0.00 0.13 0.91 -0.75 4.34 4.62 1r3hE1 ARG 5006 HB2 -0.09 0.00 0.10 -0.04 1.90 1.88 1r3hE1 ARG 5006 HB3 -0.43 0.15 0.11 -0.04 1.80 1.59 1r3hE1 ARG 5006 HG2 -0.04 -0.14 0.09 -0.04 1.67 1.53 1r3hE1 ARG 5006 HG3 -0.16 0.05 0.02 -0.04 1.67 1.54 1r3hE1 ARG 5006 HD2 -0.37 0.12 -0.04 -0.04 3.22 2.89 1r3hE1 ARG 5006 HD3 -0.17 -0.13 0.10 -0.04 3.22 2.98 1r3hE1 TYR 5007 H -0.00 0.34 0.11 -0.55 8.29 8.19 1r3hE1 TYR 5007 HA 0.08 0.33 1.13 -0.75 4.56 5.35 1r3hE1 TYR 5007 HB2 -0.14 -0.14 0.06 -0.04 3.06 2.81 1r3hE1 TYR 5007 HB3 -0.02 0.05 -0.04 -0.04 2.98 2.93 1r3hE1 TYR 5007 HD2 0.03 -0.01 -0.33 -0.04 7.15 6.79 1r3hE1 TYR 5007 HE2 0.09 -0.01 -0.14 -0.04 6.85 6.75 1r3hE1 PHE 5008 H 0.38 0.67 0.46 -0.55 8.34 9.30 1r3hE1 PHE 5008 HA 0.13 0.29 1.07 -0.75 4.62 5.36 1r3hE1 PHE 5008 HB2 0.12 -0.13 0.17 -0.04 3.15 3.28 1r3hE1 PHE 5008 HB3 0.11 0.02 0.10 -0.04 3.06 3.25 1r3hE1 PHE 5008 HD2 0.07 0.13 -0.08 -0.04 7.28 7.36 1r3hE1 PHE 5008 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.19 1r3hE1 PHE 5008 HZ -0.25 0.01 -0.10 -0.04 7.32 6.95 1r3hE1 TYR 5009 H 0.38 0.38 0.33 -0.55 8.29 8.83 1r3hE1 TYR 5009 HA 0.26 0.14 0.93 -0.75 4.56 5.14 1r3hE1 TYR 5009 HB2 0.15 0.03 -0.24 -0.04 3.06 2.97 1r3hE1 TYR 5009 HB3 0.32 -0.02 0.22 -0.04 2.98 3.46 1r3hE1 TYR 5009 HD2 0.22 -0.05 -0.14 -0.04 7.15 7.13 1r3hE1 TYR 5009 HE2 0.20 0.06 -0.16 -0.04 6.85 6.92 1r3hE1 THR 5010 H 0.12 0.58 0.37 -0.55 8.28 8.79 1r3hE1 THR 5010 HA 0.20 0.20 1.14 -0.75 4.39 5.18 1r3hE1 THR 5010 HB 0.14 0.04 0.21 -0.04 4.32 4.67 1r3hE1 THR 5010 HG23 0.12 -0.01 -0.16 -0.04 1.22 1.13 1r3hE1 ALA 5011 H 0.11 0.48 0.36 -0.55 8.40 8.80 1r3hE1 ALA 5011 HA -0.06 0.35 1.18 -0.75 4.34 5.05 1r3hE1 ALA 5011 HB3 0.05 -0.01 0.14 -0.04 1.41 1.54 1r3hE1 VAL 5012 H -0.66 0.38 0.32 -0.55 8.24 7.74 1r3hE1 VAL 5012 HA -0.29 0.21 1.06 -0.75 4.13 4.36 1r3hE1 VAL 5012 HB -1.48 -0.04 0.02 -0.04 2.12 0.57 1r3hE1 VAL 5012 HG13 -0.45 0.03 -0.03 -0.04 0.97 0.48 1r3hE1 VAL 5012 HG23 -0.10 -0.02 -0.22 -0.04 0.95 0.57 1r3hE1 SER 5013 H -0.29 0.42 0.33 -0.55 8.46 8.37 1r3hE1 SER 5013 HA -0.26 0.11 0.91 -0.75 4.49 4.50 1r3hE1 SER 5013 HB2 -0.03 0.05 0.12 -0.04 3.95 4.04 1r3hE1 SER 5013 HB3 -0.05 -0.03 -0.03 -0.04 3.93 3.77 1r3hE1 ARG 5014 H -0.04 0.24 0.09 -0.55 8.46 8.20 1r3hE1 ARG 5014 HA -0.02 0.26 0.98 -0.75 4.34 4.81 1r3hE1 ARG 5014 HB2 0.08 -0.14 -0.25 -0.04 1.90 1.56 1r3hE1 ARG 5014 HB3 0.16 0.07 -0.10 -0.04 1.80 1.89 1r3hE1 ARG 5014 HG2 0.04 -0.17 -0.26 -0.04 1.67 1.24 1r3hE1 ARG 5014 HG3 0.11 0.08 -0.37 -0.04 1.67 1.45 1r3hE1 ARG 5014 HD2 0.24 0.06 -0.28 -0.04 3.22 3.20 1r3hE1 ARG 5014 HD3 0.69 -0.02 -0.21 -0.04 3.22 3.64 1r3hE1 PRO 5015 HA 0.00 0.18 0.43 -0.51 4.44 4.54 1r3hE1 PRO 5015 HB2 0.01 -0.00 0.12 -0.04 2.28 2.37 1r3hE1 PRO 5015 HB3 -0.00 0.06 -0.05 -0.04 2.02 1.99 1r3hE1 PRO 5015 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.96 1r3hE1 PRO 5015 HG3 -0.05 0.01 -0.37 -0.04 2.03 1.57 1r3hE1 PRO 5015 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1r3hE1 PRO 5015 HD3 -0.04 0.16 0.11 -0.04 3.65 3.83 1r3hE1 GLY 5016 H 0.03 0.27 0.47 -0.55 8.43 8.66 1r3hE1 GLY 5016 HA2 0.03 0.00 0.42 -0.51 4.01 3.96 1r3hE1 GLY 5016 HA3 0.03 0.02 0.41 -0.51 4.01 3.95 1r3hE1 LEU 5017 H 0.05 0.14 -0.70 -0.55 8.37 7.30 1r3hE1 LEU 5017 HA 0.04 0.20 0.80 -0.75 4.35 4.64 1r3hE1 LEU 5017 HB2 0.08 -0.08 -0.16 -0.04 1.64 1.45 1r3hE1 LEU 5017 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 1r3hE1 LEU 5017 HG 0.04 0.25 -0.21 -0.04 1.64 1.67 1r3hE1 LEU 5017 HD13 0.05 -0.06 -0.11 -0.04 0.93 0.77 1r3hE1 LEU 5017 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1r3hE1 GLY 5018 H 0.05 0.13 -0.16 -0.55 8.43 7.90 1r3hE1 GLY 5018 HA2 0.06 0.01 0.22 -0.51 4.01 3.79 1r3hE1 GLY 5018 HA3 0.08 0.19 0.80 -0.51 4.01 4.58 1r3hE1 GLU 5019 H 0.09 0.12 0.16 -0.55 8.60 8.41 1r3hE1 GLU 5019 HA 0.06 0.12 0.68 -0.75 4.29 4.40 1r3hE1 GLU 5019 HB2 0.09 0.12 0.09 -0.04 2.09 2.35 1r3hE1 GLU 5019 HB3 0.07 -0.02 0.12 -0.04 1.99 2.11 1r3hE1 GLU 5019 HG2 0.07 -0.00 0.08 -0.04 2.34 2.44 1r3hE1 GLU 5019 HG3 0.08 -0.10 0.21 -0.04 2.34 2.48 1r3hE1 PRO 5020 HA -0.08 0.08 0.62 -0.51 4.44 4.54 1r3hE1 PRO 5020 HB2 -0.08 0.05 0.09 -0.04 2.28 2.29 1r3hE1 PRO 5020 HB3 -0.11 -0.07 0.23 -0.04 2.02 2.02 1r3hE1 PRO 5020 HG2 0.04 -0.05 0.07 -0.04 2.03 2.05 1r3hE1 PRO 5020 HG3 0.02 0.00 0.08 -0.04 2.03 2.09 1r3hE1 PRO 5020 HD2 0.06 0.06 0.28 -0.04 3.68 4.04 1r3hE1 PRO 5020 HD3 0.03 0.16 0.29 -0.04 3.65 4.10 1r3hE1 TRP 5021 H -0.45 0.41 0.38 -0.55 7.97 7.76 1r3hE1 TRP 5021 HA 0.08 0.19 1.00 -0.75 4.62 5.14 1r3hE1 TRP 5021 HB2 -0.08 -0.07 0.22 -0.04 3.23 3.26 1r3hE1 TRP 5021 HB3 -0.02 0.09 -0.06 -0.04 3.23 3.20 1r3hE1 TRP 5021 HD1 -0.06 0.03 -0.28 -0.04 7.22 6.87 1r3hE1 TRP 5021 HE1 -0.01 -0.00 -0.12 -0.04 10.20 10.02 1r3hE1 TRP 5021 HE3 0.00 0.10 -0.10 -0.04 7.59 7.55 1r3hE1 TRP 5021 HZ2 -0.01 0.00 -0.09 -0.04 7.44 7.31 1r3hE1 TRP 5021 HZ3 -0.00 0.02 -0.17 -0.04 7.13 6.94 1r3hE1 TRP 5021 HH2 -0.01 0.02 -0.12 -0.04 7.19 7.05 1r3hE1 PHE 5022 H 0.16 0.17 0.35 -0.55 8.34 8.46 1r3hE1 PHE 5022 HA 0.02 0.42 1.04 -0.75 4.62 5.34 1r3hE1 PHE 5022 HB2 -0.31 0.00 0.17 -0.04 3.15 2.97 1r3hE1 PHE 5022 HB3 -0.09 -0.01 -0.08 -0.04 3.06 2.84 1r3hE1 PHE 5022 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.06 1r3hE1 PHE 5022 HE2 -0.03 -0.02 -0.16 -0.04 7.38 7.13 1r3hE1 PHE 5022 HZ -0.36 0.06 -0.22 -0.04 7.32 6.76 1r3hE1 ILE 5023 H 0.12 0.50 0.40 -0.55 8.25 8.72 1r3hE1 ILE 5023 HA -0.18 0.21 0.86 -0.75 4.18 4.32 1r3hE1 ILE 5023 HB -0.01 0.03 0.05 -0.04 1.89 1.92 1r3hE1 ILE 5023 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.39 1r3hE1 ILE 5023 HG13 0.05 0.03 -0.27 -0.04 1.21 0.98 1r3hE1 ILE 5023 HG23 0.13 -0.00 0.07 -0.04 0.93 1.08 1r3hE1 ILE 5023 HD13 -0.07 0.03 -0.09 -0.04 0.88 0.70 1r3hE1 ILE 5024 H 0.14 0.86 0.44 -0.55 8.25 9.15 1r3hE1 ILE 5024 HA 0.25 0.30 1.13 -0.75 4.18 5.11 1r3hE1 ILE 5024 HB 0.36 -0.09 0.16 -0.04 1.89 2.28 1r3hE1 ILE 5024 HG12 0.33 0.06 0.08 -0.04 1.49 1.92 1r3hE1 ILE 5024 HG13 0.42 -0.11 -0.16 -0.04 1.21 1.31 1r3hE1 ILE 5024 HG23 0.28 0.09 -0.06 -0.04 0.93 1.19 1r3hE1 ILE 5024 HD13 0.32 -0.01 -0.06 -0.04 0.88 1.09 1r3hE1 VAL 5025 H 0.30 0.40 0.35 -0.55 8.24 8.74 1r3hE1 VAL 5025 HA 0.09 0.26 1.14 -0.75 4.13 4.87 1r3hE1 VAL 5025 HB 0.22 -0.06 0.06 -0.04 2.12 2.30 1r3hE1 VAL 5025 HG13 0.17 0.03 -0.04 -0.04 0.97 1.09 1r3hE1 VAL 5025 HG23 0.09 0.01 -0.23 -0.04 0.95 0.78 1r3hE1 GLY 5026 H -0.05 0.83 0.29 -0.55 8.43 8.95 1r3hE1 GLY 5026 HA2 -0.28 0.25 0.99 -0.51 4.01 4.46 1r3hE1 GLY 5026 HA3 -0.34 -0.07 0.32 -0.51 4.01 3.41 1r3hE1 TYR 5027 H 0.11 0.56 0.20 -0.55 8.29 8.61 1r3hE1 TYR 5027 HA 0.00 0.22 1.15 -0.75 4.56 5.17 1r3hE1 TYR 5027 HB2 0.44 0.03 -0.01 -0.04 3.06 3.48 1r3hE1 TYR 5027 HB3 0.16 0.05 -0.14 -0.04 2.98 3.01 1r3hE1 TYR 5027 HD2 0.00 -0.04 -0.48 -0.04 7.15 6.59 1r3hE1 TYR 5027 HE2 -0.10 0.03 -0.22 -0.04 6.85 6.52 1r3hE1 VAL 5028 H -0.03 0.31 0.14 -0.55 8.24 8.11 1r3hE1 VAL 5028 HA 0.08 0.27 1.01 -0.75 4.13 4.73 1r3hE1 VAL 5028 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 1r3hE1 VAL 5028 HG13 0.13 0.02 -0.04 -0.04 0.97 1.03 1r3hE1 VAL 5028 HG23 -0.29 -0.01 0.03 -0.04 0.95 0.64 1r3hE1 ASP 5029 H 0.16 0.18 0.01 -0.55 8.40 8.20 1r3hE1 ASP 5029 HA 0.14 0.03 0.27 -0.75 4.63 4.32 1r3hE1 ASP 5029 HB2 0.23 0.26 0.09 -0.04 2.71 3.25 1r3hE1 ASP 5029 HB3 0.17 -0.08 0.30 -0.04 2.70 3.04 1r3hE1 ASP 5030 H 0.26 0.25 0.19 -0.55 8.40 8.55 1r3hE1 ASP 5030 HA 0.29 0.21 0.82 -0.75 4.63 5.20 1r3hE1 ASP 5030 HB2 0.15 0.04 0.14 -0.04 2.71 2.99 1r3hE1 ASP 5030 HB3 0.37 0.02 0.21 -0.04 2.70 3.25 1r3hE1 MET 5031 H 0.26 0.34 -0.27 -0.55 8.47 8.24 1r3hE1 MET 5031 HA 0.06 0.18 0.88 -0.75 4.52 4.88 1r3hE1 MET 5031 HB2 0.11 0.07 0.07 -0.04 2.15 2.36 1r3hE1 MET 5031 HB3 0.02 0.00 -0.04 -0.04 2.03 1.97 1r3hE1 MET 5031 HG2 0.29 -0.14 -0.18 -0.04 2.63 2.56 1r3hE1 MET 5031 HG3 -0.12 0.07 -0.06 -0.04 2.56 2.41 1r3hE1 MET 5031 HE3 -0.74 0.00 -0.01 -0.04 2.10 1.31 1r3hE1 GLN 5032 H -0.20 0.19 0.12 -0.55 8.47 8.03 1r3hE1 GLN 5032 HA -0.90 0.23 0.96 -0.75 4.36 3.90 1r3hE1 GLN 5032 HB2 -0.89 0.02 0.05 -0.04 2.15 1.29 1r3hE1 GLN 5032 HB3 -0.27 -0.01 0.18 -0.04 2.02 1.88 1r3hE1 GLN 5032 HG2 -0.15 -0.05 -0.17 -0.04 2.40 1.99 1r3hE1 GLN 5032 HG3 -0.28 0.09 -0.01 -0.04 2.39 2.15 1r3hE1 GLN 5032 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1r3hE1 GLN 5032 HE22 -0.11 -0.01 -0.00 -0.04 7.69 7.53 1r3hE1 VAL 5033 H -0.28 0.37 0.22 -0.55 8.24 8.00 1r3hE1 VAL 5033 HA -0.18 0.16 0.82 -0.75 4.13 4.18 1r3hE1 VAL 5033 HB -0.48 -0.02 0.10 -0.04 2.12 1.69 1r3hE1 VAL 5033 HG13 -0.15 -0.00 -0.07 -0.04 0.97 0.71 1r3hE1 VAL 5033 HG23 -0.67 -0.01 -0.27 -0.04 0.95 -0.04 1r3hE1 LEU 5034 H -0.22 0.40 0.24 -0.55 8.37 8.23 1r3hE1 LEU 5034 HA -0.17 0.38 0.84 -0.75 4.35 4.64 1r3hE1 LEU 5034 HB2 -0.25 0.02 -0.31 -0.04 1.64 1.05 1r3hE1 LEU 5034 HB3 -0.23 -0.12 -0.04 -0.04 1.64 1.21 1r3hE1 LEU 5034 HG -0.15 0.21 0.03 -0.04 1.64 1.69 1r3hE1 LEU 5034 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 1r3hE1 LEU 5034 HD23 -0.03 -0.01 -0.26 -0.04 0.89 0.55 1r3hE1 ARG 5035 H -0.04 0.46 0.24 -0.55 8.46 8.56 1r3hE1 ARG 5035 HA 0.05 0.27 0.75 -0.75 4.34 4.66 1r3hE1 ARG 5035 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 1r3hE1 ARG 5035 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 1r3hE1 ARG 5035 HG2 0.04 0.05 -0.15 -0.04 1.67 1.57 1r3hE1 ARG 5035 HG3 0.01 -0.00 -0.04 -0.04 1.67 1.59 1r3hE1 ARG 5035 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.11 1r3hE1 ARG 5035 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1r3hE1 PHE 5036 H 0.19 0.59 0.33 -0.55 8.34 8.90 1r3hE1 PHE 5036 HA -0.01 0.12 0.95 -0.75 4.62 4.92 1r3hE1 PHE 5036 HB2 0.08 -0.06 -0.14 -0.04 3.15 2.99 1r3hE1 PHE 5036 HB3 0.21 -0.04 0.04 -0.04 3.06 3.23 1r3hE1 PHE 5036 HD2 0.16 -0.04 -0.09 -0.04 7.28 7.27 1r3hE1 PHE 5036 HE2 0.12 -0.25 -0.24 -0.04 7.38 6.97 1r3hE1 PHE 5036 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 1r3hE1 SER 5037 H -0.33 0.20 0.21 -0.55 8.46 7.99 1r3hE1 SER 5037 HA -0.66 0.20 1.12 -0.75 4.49 4.40 1r3hE1 SER 5037 HB2 -0.31 0.05 0.27 -0.04 3.95 3.92 1r3hE1 SER 5037 HB3 -0.19 -0.06 0.02 -0.04 3.93 3.65 1r3hE1 SER 5038 H -0.74 0.36 0.36 -0.55 8.46 7.90 1r3hE1 SER 5038 HA -0.45 0.16 0.63 -0.75 4.49 4.08 1r3hE1 SER 5038 HB2 -0.27 -0.15 0.30 -0.04 3.95 3.79 1r3hE1 SER 5038 HB3 -0.09 0.04 0.14 -0.04 3.93 3.97 1r3hE1 LYS 5039 H -0.06 0.15 0.09 -0.55 8.42 8.05 1r3hE1 LYS 5039 HA -0.03 0.01 0.38 -0.75 4.32 3.93 1r3hE1 LYS 5039 HB2 -0.07 -0.03 -0.02 -0.04 1.87 1.70 1r3hE1 LYS 5039 HB3 -0.13 0.33 0.37 -0.04 1.79 2.32 1r3hE1 LYS 5039 HG2 -0.04 -0.03 -0.07 -0.04 1.46 1.28 1r3hE1 LYS 5039 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 1r3hE1 LYS 5039 HD2 -0.10 0.05 0.00 -0.04 1.69 1.60 1r3hE1 LYS 5039 HD3 -0.06 -0.03 -0.22 -0.04 1.68 1.33 1r3hE1 LYS 5039 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1r3hE1 LYS 5039 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1r3hE1 GLU 5040 H -0.19 0.46 -0.73 -0.55 8.60 7.60 1r3hE1 GLU 5040 HA -0.00 0.05 0.58 -0.75 4.29 4.16 1r3hE1 GLU 5040 HB2 -0.04 0.02 0.06 -0.04 2.09 2.08 1r3hE1 GLU 5040 HB3 -0.15 0.05 0.08 -0.04 1.99 1.93 1r3hE1 GLU 5040 HG2 0.26 -0.38 -0.38 -0.04 2.34 1.81 1r3hE1 GLU 5040 HG3 0.08 0.05 0.00 -0.04 2.34 2.43 1r3hE1 GLU 5041 H 0.09 0.17 0.11 -0.55 8.60 8.42 1r3hE1 GLU 5041 HA 0.31 0.18 0.72 -0.75 4.29 4.74 1r3hE1 GLU 5041 HB2 0.11 -0.01 0.16 -0.04 2.09 2.31 1r3hE1 GLU 5041 HB3 0.08 0.05 0.03 -0.04 1.99 2.12 1r3hE1 GLU 5041 HG2 0.07 0.01 0.07 -0.04 2.34 2.45 1r3hE1 GLU 5041 HG3 0.05 -0.01 0.07 -0.04 2.34 2.42 1r3hE1 THR 5042 H 0.52 0.17 -0.52 -0.55 8.28 7.90 1r3hE1 THR 5042 HA -0.04 0.07 0.43 -0.75 4.39 4.10 1r3hE1 THR 5042 HB 0.03 0.02 -0.02 -0.04 4.32 4.31 1r3hE1 THR 5042 HG23 0.00 0.06 0.15 -0.04 1.22 1.39 1r3hE1 PRO 5043 HA 0.08 0.05 0.44 -0.51 4.44 4.51 1r3hE1 PRO 5043 HB2 -0.23 0.00 -0.06 -0.04 2.28 1.96 1r3hE1 PRO 5043 HB3 -0.32 0.00 -0.04 -0.04 2.02 1.63 1r3hE1 PRO 5043 HG2 -0.42 -0.10 0.08 -0.04 2.03 1.55 1r3hE1 PRO 5043 HG3 -1.49 0.06 0.04 -0.04 2.03 0.60 1r3hE1 PRO 5043 HD2 -0.25 0.10 0.15 -0.04 3.68 3.64 1r3hE1 PRO 5043 HD3 -0.58 0.17 0.08 -0.04 3.65 3.28 1r3hE1 ARG 5044 H 0.06 0.49 0.38 -0.55 8.46 8.84 1r3hE1 ARG 5044 HA -0.03 0.10 0.70 -0.75 4.34 4.35 1r3hE1 ARG 5044 HB2 -0.02 -0.03 0.20 -0.04 1.90 2.02 1r3hE1 ARG 5044 HB3 -0.03 0.03 0.02 -0.04 1.80 1.77 1r3hE1 ARG 5044 HG2 0.02 0.06 0.05 -0.04 1.67 1.76 1r3hE1 ARG 5044 HG3 0.05 0.00 0.14 -0.04 1.67 1.82 1r3hE1 ARG 5044 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 1r3hE1 ARG 5044 HD3 -0.01 0.02 0.01 -0.04 3.22 3.19 1r3hE1 MET 5045 H -0.10 0.18 0.18 -0.55 8.47 8.18 1r3hE1 MET 5045 HA -0.24 0.18 0.86 -0.75 4.52 4.57 1r3hE1 MET 5045 HB2 -0.14 -0.04 0.11 -0.04 2.15 2.04 1r3hE1 MET 5045 HB3 -0.16 0.10 -0.00 -0.04 2.03 1.92 1r3hE1 MET 5045 HG2 -0.48 -0.10 0.02 -0.04 2.63 2.03 1r3hE1 MET 5045 HG3 -0.47 0.06 0.06 -0.04 2.56 2.17 1r3hE1 MET 5045 HE3 -0.20 -0.03 -0.32 -0.04 2.10 1.51 1r3hE1 ALA 5049 H -0.34 0.41 0.20 -0.55 8.40 8.12 1r3hE1 ALA 5049 HA -0.25 0.06 0.31 -0.75 4.34 3.71 1r3hE1 ALA 5049 HB3 -0.89 -0.01 0.15 -0.04 1.41 0.63 1r3hE1 PRO 5050 HA -0.13 0.11 0.42 -0.51 4.44 4.33 1r3hE1 PRO 5050 HB2 0.06 0.05 -0.06 -0.04 2.28 2.28 1r3hE1 PRO 5050 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1r3hE1 PRO 5050 HG2 0.36 -0.04 0.13 -0.04 2.03 2.44 1r3hE1 PRO 5050 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 1r3hE1 PRO 5050 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1r3hE1 PRO 5050 HD3 -0.05 0.14 0.17 -0.04 3.65 3.87 1r3hE1 TRP 5051 H -0.36 0.07 -0.02 -0.55 7.97 7.11 1r3hE1 TRP 5051 HA 0.00 0.10 0.56 -0.75 4.62 4.52 1r3hE1 TRP 5051 HB2 -0.01 -0.01 -0.03 -0.04 3.23 3.14 1r3hE1 TRP 5051 HB3 -0.02 0.00 0.11 -0.04 3.23 3.28 1r3hE1 TRP 5051 HD1 -0.05 0.01 0.10 -0.04 7.22 7.24 1r3hE1 TRP 5051 HE1 -0.08 0.05 0.05 -0.04 10.20 10.18 1r3hE1 TRP 5051 HE3 0.00 0.01 -0.15 -0.04 7.59 7.41 1r3hE1 TRP 5051 HZ2 -0.12 0.08 -0.09 -0.04 7.44 7.27 1r3hE1 TRP 5051 HZ3 0.01 -0.02 0.00 -0.04 7.13 7.08 1r3hE1 TRP 5051 HH2 -0.08 -0.02 -0.09 -0.04 7.19 6.96 1r3hE1 LEU 5052 H -0.82 -0.03 -0.50 -0.55 8.37 6.47 1r3hE1 LEU 5052 HA 0.09 0.27 0.35 -0.75 4.35 4.31 1r3hE1 LEU 5052 HB2 -0.33 0.18 -0.04 -0.04 1.64 1.41 1r3hE1 LEU 5052 HB3 -0.01 -0.24 0.17 -0.04 1.64 1.52 1r3hE1 LEU 5052 HG -1.75 -0.08 -0.06 -0.04 1.64 -0.29 1r3hE1 LEU 5052 HD13 -0.44 0.00 0.05 -0.04 0.93 0.50 1r3hE1 LEU 5052 HD23 0.14 -0.01 -0.22 -0.04 0.89 0.76 1r3hE1 GLU 5053 H 0.09 0.07 0.22 -0.55 8.60 8.43 1r3hE1 GLU 5053 HA 0.03 0.16 0.78 -0.75 4.29 4.51 1r3hE1 GLU 5053 HB2 0.06 -0.09 0.11 -0.04 2.09 2.13 1r3hE1 GLU 5053 HB3 0.01 -0.05 0.12 -0.04 1.99 2.04 1r3hE1 GLU 5053 HG2 0.07 0.04 0.13 -0.04 2.34 2.54 1r3hE1 GLU 5053 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 1r3hE1 GLN 5054 H 0.03 0.11 0.12 -0.55 8.47 8.18 1r3hE1 GLN 5054 HA 0.17 0.27 0.91 -0.75 4.36 4.95 1r3hE1 GLN 5054 HB2 0.02 0.00 0.01 -0.04 2.15 2.15 1r3hE1 GLN 5054 HB3 0.05 -0.08 0.09 -0.04 2.02 2.04 1r3hE1 GLN 5054 HG2 0.00 0.05 -0.25 -0.04 2.40 2.17 1r3hE1 GLN 5054 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 1r3hE1 GLN 5054 HE21 -0.12 0.03 -0.20 -0.04 6.97 6.64 1r3hE1 GLN 5054 HE22 -0.06 -0.03 -0.46 -0.04 7.69 7.10 1r3hE1 GLU 5055 H 0.13 0.18 0.07 -0.55 8.60 8.43 1r3hE1 GLU 5055 HA -0.05 -0.02 0.35 -0.75 4.29 3.82 1r3hE1 GLU 5055 HB2 0.17 -0.07 0.09 -0.04 2.09 2.24 1r3hE1 GLU 5055 HB3 0.07 0.03 0.20 -0.04 1.99 2.25 1r3hE1 GLU 5055 HG2 0.02 0.02 0.09 -0.04 2.34 2.43 1r3hE1 GLU 5055 HG3 -0.01 0.19 -0.12 -0.04 2.34 2.35 1r3hE1 GLU 5056 H -0.06 0.58 0.29 -0.55 8.60 8.87 1r3hE1 GLU 5056 HA -0.02 0.17 0.74 -0.75 4.29 4.43 1r3hE1 GLU 5056 HB2 -0.05 -0.20 0.29 -0.04 2.09 2.09 1r3hE1 GLU 5056 HB3 -0.03 0.05 0.13 -0.04 1.99 2.10 1r3hE1 GLU 5056 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 1r3hE1 GLU 5056 HG3 -0.02 0.08 0.08 -0.04 2.34 2.44 1r3hE1 ALA 5057 H -0.06 0.13 0.15 -0.55 8.40 8.07 1r3hE1 ALA 5057 HA -0.05 0.23 0.76 -0.75 4.34 4.53 1r3hE1 ALA 5057 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1r3hE1 ASP 5058 H -0.13 -0.08 -0.16 -0.55 8.40 7.48 1r3hE1 ASP 5058 HA -0.24 0.11 0.44 -0.75 4.63 4.18 1r3hE1 ASP 5058 HB2 -0.27 0.02 0.08 -0.04 2.71 2.50 1r3hE1 ASP 5058 HB3 -0.34 -0.04 -0.05 -0.04 2.70 2.22 1r3hE1 ASP 5059 H -0.38 0.22 0.07 -0.55 8.40 7.77 1r3hE1 ASP 5059 HA -0.09 0.19 0.94 -0.75 4.63 4.92 1r3hE1 ASP 5059 HB2 -0.06 0.13 0.01 -0.04 2.71 2.75 1r3hE1 ASP 5059 HB3 -0.12 0.05 0.12 -0.04 2.70 2.71 1r3hE1 TRP 5060 H 0.09 0.28 0.04 -0.55 7.97 7.84 1r3hE1 TRP 5060 HA -0.04 0.24 0.86 -0.75 4.62 4.92 1r3hE1 TRP 5060 HB2 -0.04 0.06 0.03 -0.04 3.23 3.24 1r3hE1 TRP 5060 HB3 -0.03 -0.02 0.13 -0.04 3.23 3.27 1r3hE1 TRP 5060 HD1 -0.05 -0.04 -0.08 -0.04 7.22 7.01 1r3hE1 TRP 5060 HE1 -0.07 0.24 -0.03 -0.04 10.20 10.30 1r3hE1 TRP 5060 HE3 -0.09 -0.11 0.15 -0.04 7.59 7.50 1r3hE1 TRP 5060 HZ2 -0.15 0.03 -0.02 -0.04 7.44 7.26 1r3hE1 TRP 5060 HZ3 -0.36 0.00 0.02 -0.04 7.13 6.75 1r3hE1 TRP 5060 HH2 -0.64 -0.00 -0.10 -0.04 7.19 6.41 1r3hE1 GLU 5061 H 0.13 0.17 -0.02 -0.55 8.60 8.33 1r3hE1 GLU 5061 HA 0.11 0.08 0.47 -0.75 4.29 4.20 1r3hE1 GLU 5061 HB2 0.19 0.06 0.07 -0.04 2.09 2.38 1r3hE1 GLU 5061 HB3 0.09 0.09 0.08 -0.04 1.99 2.21 1r3hE1 GLU 5061 HG2 0.07 -0.11 0.10 -0.04 2.34 2.36 1r3hE1 GLU 5061 HG3 0.08 0.02 -0.08 -0.04 2.34 2.32 1r3hE1 GLN 5062 H 0.17 0.09 -0.64 -0.55 8.47 7.55 1r3hE1 GLN 5062 HA 0.06 0.14 0.47 -0.75 4.36 4.28 1r3hE1 GLN 5062 HB2 0.18 0.03 -0.04 -0.04 2.15 2.29 1r3hE1 GLN 5062 HB3 0.15 0.05 -0.14 -0.04 2.02 2.04 1r3hE1 GLN 5062 HG2 0.08 -0.01 -0.05 -0.04 2.40 2.37 1r3hE1 GLN 5062 HG3 0.20 0.05 -0.03 -0.04 2.39 2.56 1r3hE1 GLN 5062 HE21 -0.53 0.01 -0.01 -0.04 6.97 6.40 1r3hE1 GLN 5062 HE22 -0.15 -0.00 -0.03 -0.04 7.69 7.47 1r3hE1 GLN 5063 H 0.19 0.27 -0.28 -0.55 8.47 8.10 1r3hE1 GLN 5063 HA 0.13 0.15 0.52 -0.75 4.36 4.40 1r3hE1 GLN 5063 HB2 0.07 0.16 0.20 -0.04 2.15 2.54 1r3hE1 GLN 5063 HB3 0.08 0.01 -0.06 -0.04 2.02 2.01 1r3hE1 GLN 5063 HG2 0.21 -0.01 -0.11 -0.04 2.40 2.46 1r3hE1 GLN 5063 HG3 0.20 0.01 0.02 -0.04 2.39 2.59 1r3hE1 GLN 5063 HE21 0.00 0.01 -0.09 -0.04 6.97 6.85 1r3hE1 GLN 5063 HE22 -0.15 0.01 -0.04 -0.04 7.69 7.47 1r3hE1 THR 5064 H 0.05 0.41 0.13 -0.55 8.28 8.33 1r3hE1 THR 5064 HA -0.16 0.04 0.31 -0.75 4.39 3.83 1r3hE1 THR 5064 HB -0.11 0.06 0.11 -0.04 4.32 4.34 1r3hE1 THR 5064 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1r3hE1 HIS 5065 H 0.13 0.15 -0.72 -0.55 8.41 7.43 1r3hE1 HIS 5065 HA 0.02 0.09 0.52 -0.75 4.63 4.51 1r3hE1 HIS 5065 HB2 0.02 0.66 0.14 -0.04 3.26 4.04 1r3hE1 HIS 5065 HB3 0.01 0.01 -0.10 -0.04 3.20 3.07 1r3hE1 HIS 5065 HD2 0.02 -0.02 0.01 -0.04 6.97 6.93 1r3hE1 HIS 5065 HE1 0.02 0.00 -0.00 -0.04 7.75 7.73 1r3hE1 ILE 5066 H 0.11 0.30 -0.24 -0.55 8.25 7.86 1r3hE1 ILE 5066 HA 0.07 0.11 0.48 -0.75 4.18 4.09 1r3hE1 ILE 5066 HB 0.04 0.09 0.11 -0.04 1.89 2.09 1r3hE1 ILE 5066 HG12 0.01 -0.09 -0.06 -0.04 1.49 1.31 1r3hE1 ILE 5066 HG13 0.00 0.54 0.17 -0.04 1.21 1.89 1r3hE1 ILE 5066 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1r3hE1 ILE 5066 HD13 -0.08 -0.03 -0.06 -0.04 0.88 0.67 1r3hE1 VAL 5067 H 0.08 0.33 -0.27 -0.55 8.24 7.84 1r3hE1 VAL 5067 HA 0.12 0.13 0.74 -0.75 4.13 4.35 1r3hE1 VAL 5067 HB 0.09 0.06 -0.02 -0.04 2.12 2.20 1r3hE1 VAL 5067 HG13 0.45 -0.00 -0.21 -0.04 0.97 1.16 1r3hE1 VAL 5067 HG23 0.24 0.01 -0.13 -0.04 0.95 1.03 1r3hE1 THR 5068 H 0.11 0.36 -0.16 -0.55 8.28 8.04 1r3hE1 THR 5068 HA 0.41 0.05 0.34 -0.75 4.39 4.43 1r3hE1 THR 5068 HB 0.14 0.01 -0.08 -0.04 4.32 4.35 1r3hE1 THR 5068 HG23 0.36 -0.01 0.01 -0.04 1.22 1.54 1r3hE1 ILE 5069 H 0.11 0.26 -0.35 -0.55 8.25 7.72 1r3hE1 ILE 5069 HA 0.08 0.09 0.40 -0.75 4.18 3.99 1r3hE1 ILE 5069 HB 0.08 -0.00 0.02 -0.04 1.89 1.95 1r3hE1 ILE 5069 HG12 0.14 0.51 0.22 -0.04 1.49 2.31 1r3hE1 ILE 5069 HG13 0.11 -0.04 0.03 -0.04 1.21 1.27 1r3hE1 ILE 5069 HG23 0.08 0.00 -0.10 -0.04 0.93 0.87 1r3hE1 ILE 5069 HD13 0.13 -0.03 -0.03 -0.04 0.88 0.91 1r3hE1 GLN 5070 H 0.08 0.34 -0.31 -0.55 8.47 8.03 1r3hE1 GLN 5070 HA 0.14 0.03 0.30 -0.75 4.36 4.08 1r3hE1 GLN 5070 HB2 0.05 -0.06 0.31 -0.04 2.15 2.41 1r3hE1 GLN 5070 HB3 -0.08 -0.08 -0.03 -0.04 2.02 1.79 1r3hE1 GLN 5070 HG2 -0.04 -0.06 0.06 -0.04 2.40 2.31 1r3hE1 GLN 5070 HG3 -0.01 0.50 0.23 -0.04 2.39 3.07 1r3hE1 GLN 5070 HE21 -0.52 -0.06 -0.06 -0.04 6.97 6.29 1r3hE1 GLN 5070 HE22 -0.79 -0.01 -0.06 -0.04 7.69 6.79 1r3hE1 GLY 5071 H 0.03 1.07 -0.13 -0.55 8.43 8.86 1r3hE1 GLY 5071 HA2 -0.17 -0.07 0.35 -0.51 4.01 3.61 1r3hE1 GLY 5071 HA3 -0.86 0.07 0.22 -0.51 4.01 2.93 1r3hE1 GLN 5072 H -0.03 0.39 -0.75 -0.55 8.47 7.53 1r3hE1 GLN 5072 HA -0.04 -0.06 0.42 -0.75 4.36 3.93 1r3hE1 GLN 5072 HB2 0.04 0.19 0.29 -0.04 2.15 2.63 1r3hE1 GLN 5072 HB3 0.05 -0.08 0.15 -0.04 2.02 2.10 1r3hE1 GLN 5072 HG2 0.06 -0.04 0.02 -0.04 2.40 2.39 1r3hE1 GLN 5072 HG3 0.05 -0.09 0.07 -0.04 2.39 2.38 1r3hE1 GLN 5072 HE21 0.00 -0.18 -0.07 -0.04 6.97 6.68 1r3hE1 GLN 5072 HE22 0.00 1.44 0.26 -0.04 7.69 9.35 1r3hE1 LEU 5073 H 0.18 0.33 -0.74 -0.55 8.37 7.59 1r3hE1 LEU 5073 HA 0.09 0.16 0.72 -0.75 4.35 4.57 1r3hE1 LEU 5073 HB2 0.40 0.15 0.06 -0.04 1.64 2.20 1r3hE1 LEU 5073 HB3 0.09 -0.08 -0.02 -0.04 1.64 1.59 1r3hE1 LEU 5073 HG 0.25 0.12 -0.05 -0.04 1.64 1.92 1r3hE1 LEU 5073 HD13 0.33 -0.02 -0.03 -0.04 0.93 1.16 1r3hE1 LEU 5073 HD23 0.09 0.01 -0.19 -0.04 0.89 0.77 1r3hE1 SER 5074 H 0.20 0.37 -0.03 -0.55 8.46 8.45 1r3hE1 SER 5074 HA 0.23 0.00 0.36 -0.75 4.49 4.32 1r3hE1 SER 5074 HB2 0.10 0.01 0.02 -0.04 3.95 4.04 1r3hE1 SER 5074 HB3 0.11 0.11 0.14 -0.04 3.93 4.25 1r3hE1 GLU 5075 H 0.07 0.24 -0.07 -0.55 8.60 8.30 1r3hE1 GLU 5075 HA 0.05 0.00 0.34 -0.75 4.29 3.93 1r3hE1 GLU 5075 HB2 0.05 0.08 -0.08 -0.04 2.09 2.10 1r3hE1 GLU 5075 HB3 0.05 0.02 0.09 -0.04 1.99 2.11 1r3hE1 GLU 5075 HG2 0.08 -0.06 0.05 -0.04 2.34 2.36 1r3hE1 GLU 5075 HG3 0.07 0.05 -0.01 -0.04 2.34 2.41 1r3hE1 ARG 5076 H 0.05 0.15 -0.78 -0.55 8.46 7.33 1r3hE1 ARG 5076 HA 0.01 0.10 0.76 -0.75 4.34 4.46 1r3hE1 ARG 5076 HB2 0.03 -0.01 0.01 -0.04 1.90 1.88 1r3hE1 ARG 5076 HB3 0.02 0.08 0.08 -0.04 1.80 1.95 1r3hE1 ARG 5076 HG2 -0.00 -0.02 0.16 -0.04 1.67 1.77 1r3hE1 ARG 5076 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 1r3hE1 ARG 5076 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1r3hE1 ARG 5076 HD3 0.02 0.05 0.04 -0.04 3.22 3.29 1r3hE1 ASN 5077 H 0.03 0.61 -0.26 -0.55 8.53 8.37 1r3hE1 ASN 5077 HA -0.05 0.15 0.88 -0.75 4.76 4.98 1r3hE1 ASN 5077 HB2 0.01 0.22 0.08 -0.04 2.88 3.15 1r3hE1 ASN 5077 HB3 -0.07 -0.11 -0.02 -0.04 2.79 2.55 1r3hE1 ASN 5077 HD21 -0.28 -0.02 -0.07 -0.04 7.03 6.62 1r3hE1 ASN 5077 HD22 -0.27 -0.08 -0.17 -0.04 7.74 7.17 1r3hE1 LEU 5078 H 0.06 0.41 0.22 -0.55 8.37 8.51 1r3hE1 LEU 5078 HA 0.10 0.06 0.30 -0.75 4.35 4.06 1r3hE1 LEU 5078 HB2 0.10 0.02 0.06 -0.04 1.64 1.77 1r3hE1 LEU 5078 HB3 0.07 0.01 -0.12 -0.04 1.64 1.56 1r3hE1 LEU 5078 HG 0.19 -0.00 -0.15 -0.04 1.64 1.63 1r3hE1 LEU 5078 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 1r3hE1 LEU 5078 HD23 0.18 -0.01 -0.29 -0.04 0.89 0.73 1r3hE1 MET 5079 H 0.05 0.21 -0.28 -0.55 8.47 7.90 1r3hE1 MET 5079 HA 0.06 0.04 0.31 -0.75 4.52 4.19 1r3hE1 MET 5079 HB2 0.03 0.32 0.15 -0.04 2.15 2.61 1r3hE1 MET 5079 HB3 0.03 -0.01 -0.04 -0.04 2.03 1.97 1r3hE1 MET 5079 HG2 0.05 -0.05 0.07 -0.04 2.63 2.65 1r3hE1 MET 5079 HG3 0.04 -0.06 0.13 -0.04 2.56 2.63 1r3hE1 MET 5079 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1r3hE1 THR 5080 H 0.01 0.23 -0.26 -0.55 8.28 7.71 1r3hE1 THR 5080 HA 0.03 0.06 0.61 -0.75 4.39 4.33 1r3hE1 THR 5080 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 1r3hE1 THR 5080 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.10 1r3hE1 LEU 5081 H -0.01 0.61 -0.21 -0.55 8.37 8.21 1r3hE1 LEU 5081 HA -0.10 0.01 0.39 -0.75 4.35 3.89 1r3hE1 LEU 5081 HB2 -0.03 0.28 -0.03 -0.04 1.64 1.82 1r3hE1 LEU 5081 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.53 1r3hE1 LEU 5081 HG -0.08 -0.00 -0.07 -0.04 1.64 1.44 1r3hE1 LEU 5081 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.79 1r3hE1 LEU 5081 HD23 -0.18 -0.01 0.06 -0.04 0.89 0.72 1r3hE1 VAL 5082 H 0.03 0.19 -0.73 -0.55 8.24 7.18 1r3hE1 VAL 5082 HA -0.10 0.11 0.74 -0.75 4.13 4.13 1r3hE1 VAL 5082 HB 0.11 0.12 -0.03 -0.04 2.12 2.27 1r3hE1 VAL 5082 HG13 0.08 0.15 -0.07 -0.04 0.97 1.09 1r3hE1 VAL 5082 HG23 -0.11 -0.03 -0.10 -0.04 0.95 0.67 1r3hE1 HIS 5083 H 0.12 0.24 -0.08 -0.55 8.41 8.15 1r3hE1 HIS 5083 HA -0.00 0.03 0.41 -0.75 4.63 4.31 1r3hE1 HIS 5083 HB2 0.01 0.04 0.19 -0.04 3.26 3.45 1r3hE1 HIS 5083 HB3 0.01 0.07 0.23 -0.04 3.20 3.47 1r3hE1 HIS 5083 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 1r3hE1 HIS 5083 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1r3hE1 PHE 5084 H 0.18 0.48 -0.02 -0.55 8.34 8.42 1r3hE1 PHE 5084 HA -0.11 0.04 0.36 -0.75 4.62 4.16 1r3hE1 PHE 5084 HB2 -0.12 -0.01 0.09 -0.04 3.15 3.07 1r3hE1 PHE 5084 HB3 -0.28 -0.01 0.06 -0.04 3.06 2.79 1r3hE1 PHE 5084 HD2 -0.47 -0.00 -0.04 -0.04 7.28 6.73 1r3hE1 PHE 5084 HE2 -0.28 -0.01 -0.03 -0.04 7.38 7.01 1r3hE1 PHE 5084 HZ -0.14 -0.02 -0.03 -0.04 7.32 7.09 1r3hE1 TYR 5085 H -0.08 0.18 -0.38 -0.55 8.29 7.46 1r3hE1 TYR 5085 HA -0.41 0.05 0.34 -0.75 4.56 3.79 1r3hE1 TYR 5085 HB2 -0.41 0.21 0.14 -0.04 3.06 2.96 1r3hE1 TYR 5085 HB3 -0.17 -0.08 0.02 -0.04 2.98 2.71 1r3hE1 TYR 5085 HD2 -0.61 0.12 0.08 -0.04 7.15 6.69 1r3hE1 TYR 5085 HE2 -0.07 -0.03 0.02 -0.04 6.85 6.73 1r3hE1 ASN 5086 H -0.11 0.16 -0.93 -0.55 8.53 7.10 1r3hE1 ASN 5086 HA -0.09 -0.02 0.27 -0.75 4.76 4.16 1r3hE1 ASN 5086 HB2 -0.21 0.22 -0.09 -0.04 2.88 2.76 1r3hE1 ASN 5086 HB3 -0.12 -0.03 0.06 -0.04 2.79 2.66 1r3hE1 ASN 5086 HD21 -0.15 -0.10 0.02 -0.04 7.03 6.76 1r3hE1 ASN 5086 HD22 -0.18 0.02 0.02 -0.04 7.74 7.56 1r3hE1 LYS 5087 H -0.06 0.06 -0.41 -0.55 8.42 7.44 1r3hE1 LYS 5087 HA 0.00 0.13 0.36 -0.75 4.32 4.05 1r3hE1 LYS 5087 HB2 -0.41 -0.12 0.04 -0.04 1.87 1.34 1r3hE1 LYS 5087 HB3 0.13 -0.00 -0.05 -0.04 1.79 1.83 1r3hE1 LYS 5087 HG2 0.03 0.13 -0.07 -0.04 1.46 1.51 1r3hE1 LYS 5087 HG3 0.16 -0.05 -0.02 -0.04 1.46 1.51 1r3hE1 LYS 5087 HD2 0.06 -0.04 -0.00 -0.04 1.69 1.67 1r3hE1 LYS 5087 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 1r3hE1 LYS 5087 HE2 -0.09 -0.00 0.02 -0.04 2.99 2.88 1r3hE1 LYS 5087 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 1r3hE1 SER 5088 H 0.11 0.11 -0.21 -0.55 8.46 7.91 1r3hE1 SER 5088 HA 0.07 0.09 0.34 -0.75 4.49 4.23 1r3hE1 SER 5088 HB2 0.14 -0.07 -0.11 -0.04 3.95 3.87 1r3hE1 SER 5088 HB3 0.06 -0.06 -0.05 -0.04 3.93 3.84 1r3hE1 MET 5089 H 0.06 0.24 0.03 -0.55 8.47 8.26 1r3hE1 MET 5089 HA 0.13 0.11 0.43 -0.75 4.52 4.44 1r3hE1 MET 5089 HB2 0.06 0.02 0.06 -0.04 2.15 2.25 1r3hE1 MET 5089 HB3 0.05 0.03 -0.01 -0.04 2.03 2.06 1r3hE1 MET 5089 HG2 0.06 0.01 0.13 -0.04 2.63 2.78 1r3hE1 MET 5089 HG3 0.08 0.00 0.06 -0.04 2.56 2.66 1r3hE1 MET 5089 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 1r3hE1 ASP 5090 H 0.05 0.03 -0.46 -0.55 8.40 7.48 1r3hE1 ASP 5090 HA 0.02 0.20 0.76 -0.75 4.63 4.86 1r3hE1 ASP 5090 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1r3hE1 ASP 5090 HB3 0.01 0.03 0.16 -0.04 2.70 2.87 1r3hE1 ASP 5091 H 0.01 0.29 -0.49 -0.55 8.40 7.67 1r3hE1 ASP 5091 HA -0.07 0.13 0.57 -0.75 4.63 4.51 1r3hE1 ASP 5091 HB2 -0.09 0.15 -0.09 -0.04 2.71 2.64 1r3hE1 ASP 5091 HB3 -0.24 -0.14 0.16 -0.04 2.70 2.44 1r3hE1 SER 5092 H -0.33 0.25 0.15 -0.55 8.46 7.98 1r3hE1 SER 5092 HA -0.24 0.09 0.68 -0.75 4.49 4.28 1r3hE1 SER 5092 HB2 -0.10 0.00 -0.08 -0.04 3.95 3.73 1r3hE1 SER 5092 HB3 -0.14 -0.03 0.07 -0.04 3.93 3.80 1r3hE1 HIS 5093 H -0.11 0.21 0.18 -0.55 8.41 8.15 1r3hE1 HIS 5093 HA -0.16 0.18 0.88 -0.75 4.63 4.78 1r3hE1 HIS 5093 HB2 -0.00 -0.01 -0.10 -0.04 3.26 3.11 1r3hE1 HIS 5093 HB3 -0.37 0.04 0.07 -0.04 3.20 2.90 1r3hE1 HIS 5093 HD2 0.06 -0.00 -0.19 -0.04 6.97 6.79 1r3hE1 HIS 5093 HE1 0.02 0.01 -0.15 -0.04 7.75 7.59 1r3hE1 THR 5094 H -0.20 0.20 0.26 -0.55 8.28 8.00 1r3hE1 THR 5094 HA -0.06 0.26 1.08 -0.75 4.39 4.92 1r3hE1 THR 5094 HB -0.06 0.13 0.19 -0.04 4.32 4.54 1r3hE1 THR 5094 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.96 1r3hE1 LEU 5095 H 0.05 0.56 0.41 -0.55 8.37 8.84 1r3hE1 LEU 5095 HA 0.09 0.32 0.99 -0.75 4.35 4.99 1r3hE1 LEU 5095 HB2 0.26 0.05 0.00 -0.04 1.64 1.91 1r3hE1 LEU 5095 HB3 0.16 -0.08 0.07 -0.04 1.64 1.75 1r3hE1 LEU 5095 HG 0.10 0.02 -0.28 -0.04 1.64 1.44 1r3hE1 LEU 5095 HD13 0.11 0.11 -0.22 -0.04 0.93 0.89 1r3hE1 LEU 5095 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 1r3hE1 GLN 5096 H 0.12 0.36 0.42 -0.55 8.47 8.82 1r3hE1 GLN 5096 HA 0.35 0.30 1.29 -0.75 4.36 5.55 1r3hE1 GLN 5096 HB2 0.14 -0.09 0.14 -0.04 2.15 2.29 1r3hE1 GLN 5096 HB3 0.21 0.13 0.16 -0.04 2.02 2.48 1r3hE1 GLN 5096 HG2 0.16 0.05 0.06 -0.04 2.40 2.63 1r3hE1 GLN 5096 HG3 0.11 -0.17 -0.32 -0.04 2.39 1.98 1r3hE1 GLN 5096 HE21 0.08 0.01 -0.04 -0.04 6.97 6.98 1r3hE1 GLN 5096 HE22 0.13 0.05 -0.02 -0.04 7.69 7.81 1r3hE1 TRP 5097 H 0.55 0.44 0.40 -0.55 7.97 8.81 1r3hE1 TRP 5097 HA -0.05 0.30 1.01 -0.75 4.62 5.12 1r3hE1 TRP 5097 HB2 -0.60 -0.03 -0.02 -0.04 3.23 2.53 1r3hE1 TRP 5097 HB3 -0.34 -0.05 0.03 -0.04 3.23 2.83 1r3hE1 TRP 5097 HD1 -0.11 -0.09 0.10 -0.04 7.22 7.07 1r3hE1 TRP 5097 HE1 -0.07 0.02 -0.07 -0.04 10.20 10.05 1r3hE1 TRP 5097 HE3 -1.71 -0.04 -0.10 -0.04 7.59 5.70 1r3hE1 TRP 5097 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1r3hE1 TRP 5097 HZ3 -0.15 0.12 -0.04 -0.04 7.13 7.02 1r3hE1 TRP 5097 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.10 1r3hE1 LEU 5098 H 0.44 0.28 0.20 -0.55 8.37 8.75 1r3hE1 LEU 5098 HA -0.12 0.32 0.86 -0.75 4.35 4.66 1r3hE1 LEU 5098 HB2 -0.02 0.02 -0.07 -0.04 1.64 1.53 1r3hE1 LEU 5098 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.63 1r3hE1 LEU 5098 HG -0.29 0.07 -0.20 -0.04 1.64 1.18 1r3hE1 LEU 5098 HD13 -0.85 0.15 0.03 -0.04 0.93 0.22 1r3hE1 LEU 5098 HD23 -0.15 -0.03 -0.05 -0.04 0.89 0.62 1r3hE1 GLN 5099 H -0.27 0.20 0.19 -0.55 8.47 8.04 1r3hE1 GLN 5099 HA -0.49 0.34 0.76 -0.75 4.36 4.22 1r3hE1 GLN 5099 HB2 -0.32 -0.02 0.10 -0.04 2.15 1.87 1r3hE1 GLN 5099 HB3 -0.42 0.06 0.21 -0.04 2.02 1.83 1r3hE1 GLN 5099 HG2 -0.68 -0.13 -0.10 -0.04 2.40 1.44 1r3hE1 GLN 5099 HG3 -0.52 -0.00 -0.02 -0.04 2.39 1.81 1r3hE1 GLN 5099 HE21 0.05 0.04 -0.00 -0.04 6.97 7.02 1r3hE1 GLN 5099 HE22 -0.14 -0.03 -0.06 -0.04 7.69 7.43 1r3hE1 ASP 5100 H -0.88 0.23 0.28 -0.55 8.40 7.48 1r3hE1 CYS 5101 H 0.13 0.08 0.08 -0.55 8.50 8.24 1r3hE1 CYS 5101 HA 0.40 0.68 0.70 -0.75 4.58 5.61 1r3hE1 CYS 5101 HB2 0.32 -0.05 -0.11 -0.04 2.97 3.09 1r3hE1 CYS 5101 HB3 0.54 0.15 -0.19 -0.04 2.97 3.43 1r3hE1 ASP 5102 H 0.36 0.46 0.28 -0.55 8.40 8.96 1r3hE1 ASP 5102 HA 0.16 0.21 0.90 -0.75 4.63 5.15 1r3hE1 ASP 5102 HB2 0.25 -0.03 0.23 -0.04 2.71 3.13 1r3hE1 ASP 5102 HB3 0.14 0.06 0.04 -0.04 2.70 2.90 1r3hE1 VAL 5103 H 0.16 0.22 0.02 -0.55 8.24 8.08 1r3hE1 VAL 5103 HA 0.12 0.15 0.58 -0.75 4.13 4.24 1r3hE1 VAL 5103 HB 0.16 -0.02 -0.02 -0.04 2.12 2.20 1r3hE1 VAL 5103 HG13 0.11 0.02 -0.24 -0.04 0.97 0.82 1r3hE1 VAL 5103 HG23 0.15 0.00 -0.15 -0.04 0.95 0.92 1r3hE1 GLU 5104 H 0.09 0.28 -0.08 -0.55 8.60 8.34 1r3hE1 GLU 5104 HA 0.08 0.31 0.75 -0.75 4.29 4.67 1r3hE1 GLU 5104 HB2 0.05 0.10 -0.14 -0.04 2.09 2.06 1r3hE1 GLU 5104 HB3 0.05 -0.11 0.11 -0.04 1.99 2.00 1r3hE1 GLU 5104 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1r3hE1 GLU 5104 HG3 0.04 -0.15 -0.22 -0.04 2.34 1.96 1r3hE1 PRO 5105 HA -0.02 0.03 0.42 -0.51 4.44 4.37 1r3hE1 PRO 5105 HB2 0.02 0.07 0.25 -0.04 2.28 2.58 1r3hE1 PRO 5105 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 1r3hE1 PRO 5105 HG2 0.07 0.09 0.05 -0.04 2.03 2.20 1r3hE1 PRO 5105 HG3 0.06 0.00 -0.00 -0.04 2.03 2.05 1r3hE1 PRO 5105 HD2 0.09 0.22 0.08 -0.04 3.68 4.02 1r3hE1 PRO 5105 HD3 0.11 0.15 -0.20 -0.04 3.65 3.67 1r3hE1 ASP 5106 H 0.01 0.33 0.41 -0.55 8.40 8.60 1r3hE1 ASP 5106 HA -0.01 0.13 0.47 -0.75 4.63 4.46 1r3hE1 ASP 5106 HB2 0.02 -0.07 -0.09 -0.04 2.71 2.53 1r3hE1 ASP 5106 HB3 0.02 0.01 0.01 -0.04 2.70 2.69 1r3hE1 ARG 5107 H 0.03 0.22 0.17 -0.55 8.46 8.34 1r3hE1 ARG 5107 HA 0.05 0.19 0.70 -0.75 4.34 4.53 1r3hE1 ARG 5107 HB2 0.05 -0.03 0.12 -0.04 1.90 2.00 1r3hE1 ARG 5107 HB3 0.05 0.05 0.19 -0.04 1.80 2.04 1r3hE1 ARG 5107 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 1r3hE1 ARG 5107 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 1r3hE1 ARG 5107 HD2 0.03 0.00 0.03 -0.04 3.22 3.23 1r3hE1 ARG 5107 HD3 0.03 0.02 0.04 -0.04 3.22 3.27 1r3hE1 HIS 5108 H 0.02 0.02 -0.65 -0.55 8.41 7.25 1r3hE1 HIS 5108 HA 0.03 -0.01 0.26 -0.75 4.63 4.15 1r3hE1 HIS 5108 HB2 0.02 -0.01 -0.23 -0.04 3.26 3.00 1r3hE1 HIS 5108 HB3 0.02 0.07 0.28 -0.04 3.20 3.52 1r3hE1 HIS 5108 HD2 0.02 0.04 -0.00 -0.04 6.97 6.98 1r3hE1 HIS 5108 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 1r3hE1 LEU 5109 H 0.08 0.11 -0.10 -0.55 8.37 7.91 1r3hE1 LEU 5109 HA 0.08 0.18 0.39 -0.75 4.35 4.25 1r3hE1 LEU 5109 HB2 0.06 -0.00 0.07 -0.04 1.64 1.73 1r3hE1 LEU 5109 HB3 0.07 -0.15 0.19 -0.04 1.64 1.71 1r3hE1 LEU 5109 HG 0.07 -0.07 0.05 -0.04 1.64 1.65 1r3hE1 LEU 5109 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 1r3hE1 LEU 5109 HD23 0.08 -0.03 -0.23 -0.04 0.89 0.67 1r3hE1 CYS 5110 H 0.08 0.25 0.15 -0.55 8.50 8.43 1r3hE1 CYS 5110 HA 0.13 0.02 0.39 -0.75 4.58 4.36 1r3hE1 CYS 5110 HB2 0.11 0.23 -0.10 -0.04 2.97 3.17 1r3hE1 CYS 5110 HB3 0.09 0.01 0.10 -0.04 2.97 3.13 1r3hE1 LEU 5111 H 0.16 0.30 0.13 -0.55 8.37 8.41 1r3hE1 LEU 5111 HA -0.02 0.43 1.03 -0.75 4.35 5.03 1r3hE1 LEU 5111 HB2 0.18 -0.04 0.33 -0.04 1.64 2.08 1r3hE1 LEU 5111 HB3 -0.08 -0.02 0.08 -0.04 1.64 1.58 1r3hE1 LEU 5111 HG -0.06 0.22 0.12 -0.04 1.64 1.88 1r3hE1 LEU 5111 HD13 0.05 0.03 -0.13 -0.04 0.93 0.84 1r3hE1 LEU 5111 HD23 0.16 -0.02 0.02 -0.04 0.89 1.01 1r3hE1 TRP 5112 H 0.10 0.35 -0.19 -0.55 7.97 7.69 1r3hE1 TRP 5112 HA 0.02 0.23 0.85 -0.75 4.62 4.96 1r3hE1 TRP 5112 HB2 -0.02 -0.12 -0.11 -0.04 3.23 2.94 1r3hE1 TRP 5112 HB3 -0.07 -0.04 -0.25 -0.04 3.23 2.83 1r3hE1 TRP 5112 HD1 -0.04 0.00 -0.19 -0.04 7.22 6.95 1r3hE1 TRP 5112 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 1r3hE1 TRP 5112 HE3 0.05 0.01 0.10 -0.04 7.59 7.70 1r3hE1 TRP 5112 HZ2 -0.05 0.01 0.07 -0.04 7.44 7.44 1r3hE1 TRP 5112 HZ3 -0.02 -0.01 -0.11 -0.04 7.13 6.95 1r3hE1 TRP 5112 HH2 -0.14 -0.06 -0.08 -0.04 7.19 6.87 1r3hE1 TYR 5113 H -0.73 0.30 0.20 -0.55 8.29 7.52 1r3hE1 TYR 5113 HA -0.31 0.69 0.98 -0.75 4.56 5.17 1r3hE1 TYR 5113 HB2 -0.38 -0.05 -0.21 -0.04 3.06 2.38 1r3hE1 TYR 5113 HB3 -0.23 -0.05 -0.05 -0.04 2.98 2.61 1r3hE1 TYR 5113 HD2 -0.13 -0.00 -0.28 -0.04 7.15 6.70 1r3hE1 TYR 5113 HE2 -0.01 -0.09 -0.04 -0.04 6.85 6.66 1r3hE1 ASN 5114 H -0.09 0.10 0.09 -0.55 8.53 8.08 1r3hE1 ASN 5114 HA -0.09 0.16 0.55 -0.75 4.76 4.63 1r3hE1 ASN 5114 HB2 -0.17 0.08 -0.32 -0.04 2.88 2.43 1r3hE1 ASN 5114 HB3 0.07 0.03 0.13 -0.04 2.79 2.97 1r3hE1 ASN 5114 HD21 0.49 -0.04 0.00 -0.04 7.03 7.44 1r3hE1 ASN 5114 HD22 0.29 0.03 0.01 -0.04 7.74 8.02 1r3hE1 GLN 5115 H 0.08 0.39 0.28 -0.55 8.47 8.68 1r3hE1 GLN 5115 HA 0.03 0.19 0.90 -0.75 4.36 4.72 1r3hE1 GLN 5115 HB2 0.04 -0.00 0.04 -0.04 2.15 2.18 1r3hE1 GLN 5115 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 1r3hE1 GLN 5115 HG2 0.02 0.03 -0.06 -0.04 2.40 2.35 1r3hE1 GLN 5115 HG3 0.02 -0.17 -0.60 -0.04 2.39 1.59 1r3hE1 GLN 5115 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 1r3hE1 GLN 5115 HE22 0.02 0.01 -0.06 -0.04 7.69 7.62 1r3hE1 LEU 5116 H -0.00 0.31 0.27 -0.55 8.37 8.41 1r3hE1 LEU 5116 HA 0.03 0.48 1.13 -0.75 4.35 5.23 1r3hE1 LEU 5116 HB2 -0.14 0.02 0.04 -0.04 1.64 1.52 1r3hE1 LEU 5116 HB3 -0.14 -0.02 0.01 -0.04 1.64 1.46 1r3hE1 LEU 5116 HG -0.53 0.02 0.00 -0.04 1.64 1.09 1r3hE1 LEU 5116 HD13 -0.32 -0.06 -0.35 -0.04 0.93 0.17 1r3hE1 LEU 5116 HD23 -0.92 -0.00 -0.10 -0.04 0.89 -0.18 1r3hE1 ALA 5117 H 0.07 0.38 0.36 -0.55 8.40 8.66 1r3hE1 ALA 5117 HA 0.08 0.39 0.79 -0.75 4.34 4.84 1r3hE1 ALA 5117 HB3 0.06 -0.04 -0.18 -0.04 1.41 1.20 1r3hE1 TYR 5118 H 0.15 0.60 0.19 -0.55 8.29 8.67 1r3hE1 TYR 5118 HA 0.02 0.25 1.23 -0.75 4.56 5.31 1r3hE1 TYR 5118 HB2 0.10 -0.02 0.01 -0.04 3.06 3.10 1r3hE1 TYR 5118 HB3 -0.01 0.07 0.22 -0.04 2.98 3.22 1r3hE1 TYR 5118 HD2 -0.22 -0.03 -0.00 -0.04 7.15 6.85 1r3hE1 TYR 5118 HE2 -0.14 -0.02 -0.11 -0.04 6.85 6.54 1r3hE1 ASP 5119 H -0.19 0.37 0.18 -0.55 8.40 8.21 1r3hE1 ASP 5119 HA -0.17 -0.02 0.35 -0.75 4.63 4.04 1r3hE1 ASP 5119 HB2 -0.33 0.31 0.20 -0.04 2.71 2.85 1r3hE1 ASP 5119 HB3 -0.17 0.01 0.28 -0.04 2.70 2.79 1r3hE1 SER 5120 H -0.03 -0.02 -0.26 -0.55 8.46 7.61 1r3hE1 SER 5120 HA 0.01 -0.03 0.16 -0.75 4.49 3.88 1r3hE1 SER 5120 HB2 -0.02 -0.04 -0.36 -0.04 3.95 3.49 1r3hE1 SER 5120 HB3 -0.02 0.14 0.31 -0.04 3.93 4.32 1r3hE1 GLU 5121 H 0.02 -0.10 -0.34 -0.55 8.60 7.64 1r3hE1 GLU 5121 HA 0.02 0.20 1.03 -0.75 4.29 4.79 1r3hE1 GLU 5121 HB2 0.03 -0.03 0.12 -0.04 2.09 2.16 1r3hE1 GLU 5121 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1r3hE1 GLU 5121 HG2 -0.03 -0.00 -0.82 -0.04 2.34 1.44 1r3hE1 GLU 5121 HG3 -0.05 0.51 -0.10 -0.04 2.34 2.66 1r3hE1 ASP 5122 H 0.03 0.16 0.08 -0.55 8.40 8.12 1r3hE1 ASP 5122 HA 0.04 0.10 0.45 -0.75 4.63 4.47 1r3hE1 ASP 5122 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1r3hE1 ASP 5122 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 1r3hE1 LEU 5123 H 0.04 0.52 0.42 -0.55 8.37 8.80 1r3hE1 LEU 5123 HA 0.06 0.19 0.95 -0.75 4.35 4.79 1r3hE1 LEU 5123 HB2 0.01 -0.06 0.06 -0.04 1.64 1.60 1r3hE1 LEU 5123 HB3 0.01 0.05 0.02 -0.04 1.64 1.69 1r3hE1 LEU 5123 HG 0.14 0.20 -0.09 -0.04 1.64 1.84 1r3hE1 LEU 5123 HD13 0.12 -0.04 -0.18 -0.04 0.93 0.78 1r3hE1 LEU 5123 HD23 0.29 0.01 0.02 -0.04 0.89 1.16 1r3hE1 PRO 5124 HA -0.00 -0.05 0.46 -0.51 4.44 4.34 1r3hE1 PRO 5124 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.25 1r3hE1 PRO 5124 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1r3hE1 PRO 5124 HG2 -0.03 0.04 0.14 -0.04 2.03 2.13 1r3hE1 PRO 5124 HG3 -0.00 0.06 0.10 -0.04 2.03 2.16 1r3hE1 PRO 5124 HD2 0.04 0.13 0.30 -0.04 3.68 4.10 1r3hE1 PRO 5124 HD3 0.03 0.19 0.19 -0.04 3.65 4.02 1r3hE1 THR 5125 H -0.01 0.08 0.22 -0.55 8.28 8.02 1r3hE1 THR 5125 HA -0.04 0.28 0.95 -0.75 4.39 4.82 1r3hE1 THR 5125 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1r3hE1 THR 5125 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.20 1r3hE1 LEU 5126 H -0.01 0.04 -0.02 -0.55 8.37 7.84 1r3hE1 LEU 5126 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 1r3hE1 LEU 5126 HB2 -0.01 0.26 0.03 -0.04 1.64 1.88 1r3hE1 LEU 5126 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 1r3hE1 LEU 5126 HG -0.03 0.02 -0.08 -0.04 1.64 1.51 1r3hE1 LEU 5126 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.84 1r3hE1 LEU 5126 HD23 -0.05 -0.03 -0.36 -0.04 0.89 0.41 1r3hE1 SER 5127 H 0.03 0.53 -0.49 -0.55 8.46 7.98 1r3hE1 SER 5127 HA 0.02 0.16 0.91 -0.75 4.49 4.84 1r3hE1 SER 5127 HB2 0.04 -0.02 0.07 -0.04 3.95 3.99 1r3hE1 SER 5127 HB3 0.08 0.08 0.14 -0.04 3.93 4.20 1r3hE1 GLU 5128 H 0.02 0.01 -0.46 -0.55 8.60 7.62 1r3hE1 GLU 5128 HA 0.01 -0.02 0.25 -0.75 4.29 3.78 1r3hE1 GLU 5128 HB2 0.00 -0.09 0.13 -0.04 2.09 2.09 1r3hE1 GLU 5128 HB3 0.01 0.01 -0.10 -0.04 1.99 1.87 1r3hE1 GLU 5128 HG2 0.04 0.71 -0.02 -0.04 2.34 3.03 1r3hE1 GLU 5128 HG3 0.00 -0.12 -0.11 -0.04 2.34 2.07 1r3hE1 ASN 5129 H -0.01 0.08 0.16 -0.55 8.53 8.21 1r3hE1 ASN 5129 HA -0.02 0.34 1.15 -0.75 4.76 5.47 1r3hE1 ASN 5129 HB2 0.01 0.08 -0.02 -0.04 2.88 2.91 1r3hE1 ASN 5129 HB3 0.01 -0.04 0.11 -0.04 2.79 2.82 1r3hE1 ASN 5129 HD21 0.19 -0.01 -0.09 -0.04 7.03 7.08 1r3hE1 ASN 5129 HD22 0.05 -0.01 0.01 -0.04 7.74 7.75 1r3hE1 PRO 5130 HA -0.71 0.21 0.44 -0.51 4.44 3.86 1r3hE1 PRO 5130 HB2 -0.12 0.05 0.22 -0.04 2.28 2.38 1r3hE1 PRO 5130 HB3 -0.12 0.00 0.09 -0.04 2.02 1.95 1r3hE1 PRO 5130 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 1r3hE1 PRO 5130 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1r3hE1 PRO 5130 HD2 -0.04 0.11 0.10 -0.04 3.68 3.81 1r3hE1 PRO 5130 HD3 -0.02 0.02 0.27 -0.04 3.65 3.88 1r3hE1 SER 5131 H -0.07 0.17 -0.87 -0.55 8.46 7.15 1r3hE1 SER 5131 HA -0.00 -0.03 0.21 -0.75 4.49 3.92 1r3hE1 SER 5131 HB2 0.07 0.11 -0.00 -0.04 3.95 4.09 1r3hE1 SER 5131 HB3 0.21 0.11 -0.06 -0.04 3.93 4.15 1r3hE1 SER 5132 H 0.05 0.17 0.16 -0.55 8.46 8.29 1r3hE1 SER 5132 HA 0.05 0.31 1.01 -0.75 4.49 5.11 1r3hE1 SER 5132 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 1r3hE1 SER 5132 HB3 0.01 -0.04 0.00 -0.04 3.93 3.86 1r3hE1 CYS 5133 H 0.08 0.29 0.04 -0.55 8.50 8.36 1r3hE1 CYS 5133 HA -0.11 0.07 0.70 -0.75 4.58 4.49 1r3hE1 CYS 5133 HB2 0.01 0.03 -0.04 -0.04 2.97 2.93 1r3hE1 CYS 5133 HB3 -0.15 -0.03 -0.01 -0.04 2.97 2.75 1r3hE1 THR 5134 H -0.07 0.16 0.08 -0.55 8.28 7.91 1r3hE1 THR 5134 HA -0.02 0.11 0.12 -0.75 4.39 3.84 1r3hE1 THR 5134 HB -0.02 0.04 0.09 -0.04 4.32 4.39 1r3hE1 THR 5134 HG23 0.04 -0.01 0.03 -0.04 1.22 1.23 1r3hE1 GLN 5158 HA 0.06 -0.01 0.18 -0.75 4.36 3.84 1r3hE1 GLN 5158 HB2 0.08 -0.00 0.07 -0.04 2.15 2.26 1r3hE1 GLN 5158 HB3 0.09 0.04 0.05 -0.04 2.02 2.16 1r3hE1 GLN 5158 HG2 0.04 0.00 0.00 -0.04 2.40 2.40 1r3hE1 GLN 5158 HG3 0.01 -0.04 -0.19 -0.04 2.39 2.14 1r3hE1 GLN 5158 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 1r3hE1 GLN 5158 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1r3hE1 HIS 5159 H 0.07 0.26 0.07 -0.55 8.41 8.26 1r3hE1 HIS 5159 HA -0.14 0.15 0.97 -0.75 4.63 4.85 1r3hE1 HIS 5159 HB2 -0.07 0.09 0.21 -0.04 3.26 3.45 1r3hE1 HIS 5159 HB3 -0.10 -0.03 0.45 -0.04 3.20 3.47 1r3hE1 HIS 5159 HD2 -0.06 0.06 -0.12 -0.04 6.97 6.80 1r3hE1 HIS 5159 HE1 -0.15 -0.01 0.09 -0.04 7.75 7.63 1r3hE1 LEU 5160 H -0.07 0.57 -0.36 -0.55 8.37 7.96 1r3hE1 LEU 5160 HA -0.05 0.08 0.33 -0.75 4.35 3.96 1r3hE1 LEU 5160 HB2 -0.05 0.06 -0.01 -0.04 1.64 1.60 1r3hE1 LEU 5160 HB3 0.20 0.05 0.01 -0.04 1.64 1.86 1r3hE1 LEU 5160 HG -0.05 -0.04 0.00 -0.04 1.64 1.51 1r3hE1 LEU 5160 HD13 -0.29 0.01 -0.07 -0.04 0.93 0.54 1r3hE1 LEU 5160 HD23 -0.17 0.01 -0.06 -0.04 0.89 0.63 1r3hE1 GLU 5161 H -0.58 0.13 -0.43 -0.55 8.60 7.17 1r3hE1 GLU 5161 HA -0.86 0.09 0.33 -0.75 4.29 3.09 1r3hE1 GLU 5161 HB2 -0.62 -0.00 -0.08 -0.04 2.09 1.35 1r3hE1 GLU 5161 HB3 -1.79 0.05 0.04 -0.04 1.99 0.25 1r3hE1 GLU 5161 HG2 -1.63 0.05 0.09 -0.04 2.34 0.82 1r3hE1 GLU 5161 HG3 -0.82 -0.11 0.15 -0.04 2.34 1.52 1r3hE1 GLY 5162 H 0.16 0.21 -1.00 -0.55 8.43 7.25 1r3hE1 GLY 5162 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1r3hE1 GLY 5162 HA3 0.12 0.10 0.31 -0.51 4.01 4.04 1r3hE1 HIS 5163 H 0.23 0.24 -0.21 -0.55 8.41 8.12 1r3hE1 HIS 5163 HA 0.03 0.11 0.51 -0.75 4.63 4.52 1r3hE1 HIS 5163 HB2 0.04 0.08 0.00 -0.04 3.26 3.34 1r3hE1 HIS 5163 HB3 0.06 -0.05 0.10 -0.04 3.20 3.26 1r3hE1 HIS 5163 HD2 -0.03 -0.19 -0.22 -0.04 6.97 6.48 1r3hE1 HIS 5163 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.67 1r3hE1 CYS 5164 H 0.10 0.52 -0.70 -0.55 8.50 7.88 1r3hE1 CYS 5164 HA 0.20 0.06 0.39 -0.75 4.58 4.48 1r3hE1 CYS 5164 HB2 0.22 0.13 0.11 -0.04 2.97 3.39 1r3hE1 CYS 5164 HB3 0.21 -0.07 0.08 -0.04 2.97 3.15 1r3hE1 SER 5165 H 0.12 0.29 -0.03 -0.55 8.46 8.30 1r3hE1 SER 5165 HA 0.14 0.02 0.31 -0.75 4.49 4.20 1r3hE1 SER 5165 HB2 0.06 0.07 -0.08 -0.04 3.95 3.96 1r3hE1 SER 5165 HB3 0.09 0.01 0.03 -0.04 3.93 4.02 1r3hE1 ASP 5166 H 0.06 0.08 -0.63 -0.55 8.40 7.36 1r3hE1 ASP 5166 HA 0.01 0.08 0.33 -0.75 4.63 4.29 1r3hE1 ASP 5166 HB2 -0.03 0.03 0.05 -0.04 2.71 2.72 1r3hE1 ASP 5166 HB3 -0.12 0.01 -0.01 -0.04 2.70 2.55 1r3hE1 VAL 5167 H 0.15 0.80 -0.04 -0.55 8.24 8.60 1r3hE1 VAL 5167 HA 0.12 0.03 0.51 -0.75 4.13 4.04 1r3hE1 VAL 5167 HB 0.26 0.11 0.16 -0.04 2.12 2.60 1r3hE1 VAL 5167 HG13 0.19 -0.04 -0.09 -0.04 0.97 1.00 1r3hE1 VAL 5167 HG23 0.23 0.02 0.01 -0.04 0.95 1.17 1r3hE1 LEU 5168 H 0.20 0.83 -0.01 -0.55 8.37 8.84 1r3hE1 LEU 5168 HA 0.35 -0.00 0.44 -0.75 4.35 4.38 1r3hE1 LEU 5168 HB2 0.22 0.05 0.01 -0.04 1.64 1.88 1r3hE1 LEU 5168 HB3 0.17 0.06 0.08 -0.04 1.64 1.91 1r3hE1 LEU 5168 HG 0.16 0.03 -0.15 -0.04 1.64 1.64 1r3hE1 LEU 5168 HD13 0.21 -0.04 0.06 -0.04 0.93 1.12 1r3hE1 LEU 5168 HD23 0.20 -0.04 -0.13 -0.04 0.89 0.88 1r3hE1 GLN 5169 H 0.11 0.62 -0.20 -0.55 8.47 8.46 1r3hE1 GLN 5169 HA 0.07 0.04 0.37 -0.75 4.36 4.08 1r3hE1 GLN 5169 HB2 0.06 -0.01 0.11 -0.04 2.15 2.27 1r3hE1 GLN 5169 HB3 0.04 0.11 0.06 -0.04 2.02 2.19 1r3hE1 GLN 5169 HG2 0.03 -0.01 0.15 -0.04 2.40 2.52 1r3hE1 GLN 5169 HG3 0.04 -0.01 0.09 -0.04 2.39 2.47 1r3hE1 GLN 5169 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1r3hE1 GLN 5169 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1r3hE1 LYS 5170 H 0.12 0.28 -0.86 -0.55 8.42 7.41 1r3hE1 LYS 5170 HA 0.04 0.18 0.89 -0.75 4.32 4.67 1r3hE1 LYS 5170 HB2 -0.03 0.03 0.03 -0.04 1.87 1.87 1r3hE1 LYS 5170 HB3 0.04 0.15 0.15 -0.04 1.79 2.09 1r3hE1 LYS 5170 HG2 0.10 -0.03 -0.34 -0.04 1.46 1.14 1r3hE1 LYS 5170 HG3 -0.14 -0.04 0.00 -0.04 1.46 1.24 1r3hE1 LYS 5170 HD2 -0.18 0.03 0.00 -0.04 1.69 1.50 1r3hE1 LYS 5170 HD3 -0.08 -0.01 0.00 -0.04 1.68 1.55 1r3hE1 LYS 5170 HE2 -0.88 0.03 0.01 -0.04 2.99 2.10 1r3hE1 LYS 5170 HE3 -2.10 -0.03 -0.06 -0.04 2.99 0.76 1r3hE1 TYR 5171 H 0.22 0.53 0.18 -0.55 8.29 8.67 1r3hE1 TYR 5171 HA 0.25 0.01 0.52 -0.75 4.56 4.58 1r3hE1 TYR 5171 HB2 0.13 0.18 0.27 -0.04 3.06 3.60 1r3hE1 TYR 5171 HB3 0.12 -0.01 0.03 -0.04 2.98 3.08 1r3hE1 TYR 5171 HD2 0.05 -0.00 -0.01 -0.04 7.15 7.15 1r3hE1 TYR 5171 HE2 -0.33 0.00 -0.04 -0.04 6.85 6.45 1r3hE1 LEU 5172 H 0.17 0.35 -0.31 -0.55 8.37 8.03 1r3hE1 LEU 5172 HA 0.12 0.07 0.36 -0.75 4.35 4.15 1r3hE1 LEU 5172 HB2 0.02 0.07 -0.12 -0.04 1.64 1.57 1r3hE1 LEU 5172 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 1r3hE1 LEU 5172 HG 0.03 0.26 0.08 -0.04 1.64 1.97 1r3hE1 LEU 5172 HD13 -0.25 -0.01 -0.06 -0.04 0.93 0.57 1r3hE1 LEU 5172 HD23 -0.15 -0.01 -0.08 -0.04 0.89 0.60 1r3hE1 GLU 5173 H 0.14 0.45 -0.80 -0.55 8.60 7.83 1r3hE1 GLU 5173 HA 0.07 0.15 0.79 -0.75 4.29 4.54 1r3hE1 GLU 5173 HB2 0.05 0.22 0.20 -0.04 2.09 2.52 1r3hE1 GLU 5173 HB3 0.02 -0.06 0.05 -0.04 1.99 1.95 1r3hE1 GLU 5173 HG2 0.04 0.01 -0.09 -0.04 2.34 2.26 1r3hE1 GLU 5173 HG3 0.03 0.21 0.08 -0.04 2.34 2.62 1r3hE1 LYS 5174 H 0.19 0.23 0.01 -0.55 8.42 8.29 1r3hE1 LYS 5174 HA 0.11 0.16 0.72 -0.75 4.32 4.55 1r3hE1 LYS 5174 HB2 0.29 0.06 0.17 -0.04 1.87 2.35 1r3hE1 LYS 5174 HB3 0.20 -0.22 0.20 -0.04 1.79 1.92 1r3hE1 LYS 5174 HG2 0.24 0.15 -0.00 -0.04 1.46 1.81 1r3hE1 LYS 5174 HG3 0.50 -0.01 0.01 -0.04 1.46 1.92 1r3hE1 LYS 5174 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 1r3hE1 LYS 5174 HD3 0.05 0.09 -0.21 -0.04 1.68 1.57 1r3hE1 LYS 5174 HE2 -0.07 0.09 -0.05 -0.04 2.99 2.91 1r3hE1 LYS 5174 HE3 -0.30 -0.07 -0.05 -0.04 2.99 2.52 1r3hE1 GLY 5175 H 0.23 0.29 -0.13 -0.55 8.43 8.28 1r3hE1 GLY 5175 HA2 0.35 0.25 0.68 -0.51 4.01 4.78 1r3hE1 GLY 5175 HA3 0.63 0.03 0.30 -0.51 4.01 4.45 1r3hE1 LYS 5176 H 0.14 0.24 -0.34 -0.55 8.42 7.91 1r3hE1 LYS 5176 HA 0.10 0.10 0.40 -0.75 4.32 4.17 1r3hE1 LYS 5176 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 1r3hE1 LYS 5176 HB3 0.08 0.21 0.14 -0.04 1.79 2.18 1r3hE1 LYS 5176 HG2 0.09 -0.04 -0.06 -0.04 1.46 1.41 1r3hE1 LYS 5176 HG3 0.07 0.02 -0.13 -0.04 1.46 1.37 1r3hE1 LYS 5176 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1r3hE1 LYS 5176 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 1r3hE1 LYS 5176 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1r3hE1 LYS 5176 HE3 0.06 0.08 -0.01 -0.04 2.99 3.08 1r3hE1 GLU 5177 H 0.10 0.06 -0.41 -0.55 8.60 7.81 1r3hE1 GLU 5177 HA 0.03 0.17 0.35 -0.75 4.29 4.08 1r3hE1 GLU 5177 HB2 0.06 -0.03 0.04 -0.04 2.09 2.11 1r3hE1 GLU 5177 HB3 0.03 0.03 -0.07 -0.04 1.99 1.94 1r3hE1 GLU 5177 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 1r3hE1 GLU 5177 HG3 0.00 0.06 0.05 -0.04 2.34 2.40 1r3hE1 ARG 5178 H 0.03 0.08 -0.21 -0.55 8.46 7.81 1r3hE1 ARG 5178 HA -0.28 0.18 0.69 -0.75 4.34 4.17 1r3hE1 ARG 5178 HB2 -0.81 0.00 0.00 -0.04 1.90 1.06 1r3hE1 ARG 5178 HB3 -0.93 0.00 0.04 -0.04 1.80 0.87 1r3hE1 ARG 5178 HG2 -0.10 -0.09 -0.08 -0.04 1.67 1.35 1r3hE1 ARG 5178 HG3 -0.21 -0.05 -0.03 -0.04 1.67 1.35 1r3hE1 ARG 5178 HD2 -0.24 0.01 -0.03 -0.04 3.22 2.91 1r3hE1 ARG 5178 HD3 -1.13 -0.05 0.01 -0.04 3.22 2.00 1r3hE1 LEU 5179 H 0.03 0.62 -0.03 -0.55 8.37 8.44 1r3hE1 LEU 5179 HA 0.06 0.07 0.50 -0.75 4.35 4.22 1r3hE1 LEU 5179 HB2 0.12 -0.00 -0.09 -0.04 1.64 1.63 1r3hE1 LEU 5179 HB3 0.13 -0.07 -0.00 -0.04 1.64 1.65 1r3hE1 LEU 5179 HG 0.27 0.08 0.04 -0.04 1.64 1.99 1r3hE1 LEU 5179 HD13 0.33 -0.09 -0.14 -0.04 0.93 0.99 1r3hE1 LEU 5179 HD23 0.20 -0.00 -0.09 -0.04 0.89 0.95 1r3hE1 LEU 5180 H 0.06 0.61 -0.10 -0.55 8.37 8.39 1r3hE1 LEU 5180 HA 0.14 0.09 0.88 -0.75 4.35 4.71 1r3hE1 LEU 5180 HB2 0.07 0.34 0.29 -0.04 1.64 2.29 1r3hE1 LEU 5180 HB3 0.08 -0.07 0.12 -0.04 1.64 1.73 1r3hE1 LEU 5180 HG 0.12 0.01 0.02 -0.04 1.64 1.75 1r3hE1 LEU 5180 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 1r3hE1 LEU 5180 HD23 0.06 -0.03 0.03 -0.04 0.89 0.92 1r3hE1 ARG 5181 H 0.18 0.29 -0.11 -0.55 8.46 8.27 1r3hE1 ARG 5181 HA 0.09 -0.01 0.49 -0.75 4.34 4.16 1r3hE1 ARG 5181 HB2 0.01 0.28 -0.23 -0.04 1.90 1.93 1r3hE1 ARG 5181 HB3 0.01 0.07 -0.31 -0.04 1.80 1.53 1r3hE1 ARG 5181 HG2 0.12 -0.08 -0.41 -0.04 1.67 1.26 1r3hE1 ARG 5181 HG3 0.04 -0.03 -0.06 -0.04 1.67 1.58 1r3hE1 ARG 5181 HD2 -0.05 -0.06 -0.08 -0.04 3.22 2.99 1r3hE1 ARG 5181 HD3 -0.09 0.07 -0.03 -0.04 3.22 3.13 1r3hE1 SER 5182 H 0.12 0.18 0.04 -0.55 8.46 8.26 1r3hE1 SER 5182 HA 0.21 0.23 0.93 -0.75 4.49 5.11 1r3hE1 SER 5182 HB2 0.10 -0.02 0.16 -0.04 3.95 4.15 1r3hE1 SER 5182 HB3 0.13 -0.04 -0.02 -0.04 3.93 3.96 1r3hE1 ASP 5183 H 0.31 0.48 0.15 -0.55 8.40 8.79 1r3hE1 ASP 5183 HA 0.11 0.14 0.72 -0.75 4.63 4.85 1r3hE1 ASP 5183 HB2 0.27 -0.04 0.18 -0.04 2.71 3.08 1r3hE1 ASP 5183 HB3 0.13 0.14 0.08 -0.04 2.70 3.01 1r3hE1 PRO 5184 HA -0.20 -0.03 0.32 -0.51 4.44 4.03 1r3hE1 PRO 5184 HB2 0.01 0.10 -0.05 -0.04 2.28 2.30 1r3hE1 PRO 5184 HB3 0.06 0.03 -0.26 -0.04 2.02 1.81 1r3hE1 PRO 5184 HG2 0.03 0.01 -0.03 -0.04 2.03 2.00 1r3hE1 PRO 5184 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 1r3hE1 PRO 5184 HD2 0.06 0.05 0.22 -0.04 3.68 3.97 1r3hE1 PRO 5184 HD3 0.08 0.35 0.37 -0.04 3.65 4.40 1r3hE1 PRO 5185 HA 0.14 0.22 0.46 -0.51 4.44 4.75 1r3hE1 PRO 5185 HB2 -0.09 -0.00 -0.16 -0.04 2.28 1.98 1r3hE1 PRO 5185 HB3 -0.29 0.00 -0.11 -0.04 2.02 1.57 1r3hE1 PRO 5185 HG2 -0.14 0.01 -0.14 -0.04 2.03 1.71 1r3hE1 PRO 5185 HG3 -0.42 0.06 -0.11 -0.04 2.03 1.52 1r3hE1 PRO 5185 HD2 -0.05 0.12 0.08 -0.04 3.68 3.79 1r3hE1 PRO 5185 HD3 -0.22 0.03 0.09 -0.04 3.65 3.50 1r3hE1 LYS 5186 H 0.14 0.28 0.27 -0.55 8.42 8.55 1r3hE1 LYS 5186 HA 0.06 0.16 0.89 -0.75 4.32 4.67 1r3hE1 LYS 5186 HB2 0.10 -0.06 0.02 -0.04 1.87 1.90 1r3hE1 LYS 5186 HB3 0.06 0.03 0.06 -0.04 1.79 1.90 1r3hE1 LYS 5186 HG2 0.12 0.47 0.19 -0.04 1.46 2.20 1r3hE1 LYS 5186 HG3 0.09 -0.11 -0.03 -0.04 1.46 1.36 1r3hE1 LYS 5186 HD2 0.04 -0.07 -0.07 -0.04 1.69 1.55 1r3hE1 LYS 5186 HD3 0.05 0.06 -0.26 -0.04 1.68 1.48 1r3hE1 LYS 5186 HE2 0.08 0.17 -0.01 -0.04 2.99 3.19 1r3hE1 LYS 5186 HE3 0.05 -0.12 -0.02 -0.04 2.99 2.86 1r3hE1 ALA 5187 H 0.08 0.19 0.12 -0.55 8.40 8.24 1r3hE1 ALA 5187 HA 0.16 0.14 0.70 -0.75 4.34 4.60 1r3hE1 ALA 5187 HB3 0.04 -0.01 0.04 -0.04 1.41 1.43 1r3hE1 HIS 5188 H 0.06 0.31 0.29 -0.55 8.41 8.53 1r3hE1 HIS 5188 HA 0.10 0.10 0.55 -0.75 4.63 4.62 1r3hE1 HIS 5188 HB2 0.05 0.02 0.13 -0.04 3.26 3.42 1r3hE1 HIS 5188 HB3 0.04 0.10 -0.08 -0.04 3.20 3.21 1r3hE1 HIS 5188 HD2 0.06 0.05 -0.21 -0.04 6.97 6.82 1r3hE1 HIS 5188 HE1 -0.98 -0.00 -0.10 -0.04 7.75 6.63 1r3hE1 VAL 5189 H 0.24 0.22 0.23 -0.55 8.24 8.37 1r3hE1 VAL 5189 HA 0.34 0.44 1.04 -0.75 4.13 5.19 1r3hE1 VAL 5189 HB 0.20 -0.01 0.06 -0.04 2.12 2.33 1r3hE1 VAL 5189 HG13 0.34 -0.01 -0.12 -0.04 0.97 1.14 1r3hE1 VAL 5189 HG23 0.20 0.00 -0.13 -0.04 0.95 0.98 1r3hE1 THR 5190 H 0.29 0.18 0.33 -0.55 8.28 8.52 1r3hE1 THR 5190 HA 0.02 0.22 1.07 -0.75 4.39 4.94 1r3hE1 THR 5190 HB 0.26 -0.05 0.03 -0.04 4.32 4.52 1r3hE1 THR 5190 HG23 -0.29 0.02 -0.14 -0.04 1.22 0.77 1r3hE1 ARG 5191 H -0.20 0.20 0.15 -0.55 8.46 8.06 1r3hE1 ARG 5191 HA -0.17 0.30 1.00 -0.75 4.34 4.72 1r3hE1 ARG 5191 HB2 -0.04 0.01 0.03 -0.04 1.90 1.86 1r3hE1 ARG 5191 HB3 -0.08 -0.01 0.18 -0.04 1.80 1.84 1r3hE1 ARG 5191 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.48 1r3hE1 ARG 5191 HG3 -0.05 -0.01 -0.10 -0.04 1.67 1.47 1r3hE1 ARG 5191 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 1r3hE1 ARG 5191 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1r3hE1 HIS 5192 H 0.02 0.24 -0.03 -0.55 8.41 8.10 1r3hE1 HIS 5192 HA -0.01 0.22 0.81 -0.75 4.63 4.89 1r3hE1 HIS 5192 HB2 -0.04 0.00 0.02 -0.04 3.26 3.21 1r3hE1 HIS 5192 HB3 -0.02 0.05 -0.01 -0.04 3.20 3.18 1r3hE1 HIS 5192 HD2 -0.01 0.04 -0.17 -0.04 6.97 6.79 1r3hE1 HIS 5192 HE1 0.04 -0.06 -0.13 -0.04 7.75 7.56 1r3hE1 PRO 5193 HA 0.00 -0.04 0.56 -0.51 4.44 4.46 1r3hE1 PRO 5193 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 1r3hE1 PRO 5193 HB3 -0.00 0.07 0.05 -0.04 2.02 2.10 1r3hE1 PRO 5193 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 1r3hE1 PRO 5193 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1r3hE1 PRO 5193 HD2 0.02 0.13 0.15 -0.04 3.68 3.93 1r3hE1 PRO 5193 HD3 -0.01 0.14 -0.20 -0.04 3.65 3.53 1r3hE1 ARG 5194 H -0.01 0.38 0.09 -0.55 8.46 8.36 1r3hE1 ARG 5194 HA -0.01 0.20 0.36 -0.75 4.34 4.13 1r3hE1 ARG 5194 HB2 -0.03 0.03 -0.36 -0.04 1.90 1.50 1r3hE1 ARG 5194 HB3 -0.02 -0.32 -0.09 -0.04 1.80 1.33 1r3hE1 ARG 5194 HG2 -0.03 0.08 -0.09 -0.04 1.67 1.59 1r3hE1 ARG 5194 HG3 -0.05 0.04 -0.13 -0.04 1.67 1.50 1r3hE1 ARG 5194 HD2 -0.04 -0.02 -0.09 -0.04 3.22 3.04 1r3hE1 ARG 5194 HD3 -0.03 -0.05 -0.20 -0.04 3.22 2.91 1r3hE1 PRO 5195 HA -0.01 0.07 0.40 -0.51 4.44 4.39 1r3hE1 PRO 5195 HB2 -0.01 0.01 0.24 -0.04 2.28 2.47 1r3hE1 PRO 5195 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1r3hE1 PRO 5195 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 1r3hE1 PRO 5195 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1r3hE1 PRO 5195 HD2 -0.02 0.05 0.10 -0.04 3.68 3.77 1r3hE1 PRO 5195 HD3 -0.01 0.34 0.24 -0.04 3.65 4.17 1r3hE1 GLU 5196 H -0.01 0.49 0.39 -0.55 8.60 8.92 1r3hE1 GLU 5196 HA -0.01 0.09 0.45 -0.75 4.29 4.07 1r3hE1 GLU 5196 HB2 -0.02 -0.11 -0.25 -0.04 2.09 1.67 1r3hE1 GLU 5196 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 1r3hE1 GLU 5196 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.28 1r3hE1 GLU 5196 HG3 -0.01 0.33 0.34 -0.04 2.34 2.96 1r3hE1 GLY 5197 H -0.01 0.11 0.32 -0.55 8.43 8.31 1r3hE1 GLY 5197 HA2 -0.01 0.04 0.35 -0.51 4.01 3.89 1r3hE1 GLY 5197 HA3 -0.01 0.12 0.66 -0.51 4.01 4.28 1r3hE1 ASP 5198 H -0.02 -0.07 0.22 -0.55 8.40 7.98 1r3hE1 ASP 5198 HA -0.02 0.16 0.96 -0.75 4.63 4.98 1r3hE1 ASP 5198 HB2 -0.03 0.03 0.08 -0.04 2.71 2.74 1r3hE1 ASP 5198 HB3 -0.04 0.12 0.24 -0.04 2.70 2.98 1r3hE1 VAL 5199 H -0.05 0.54 0.20 -0.55 8.24 8.38 1r3hE1 VAL 5199 HA -0.03 -0.00 0.91 -0.75 4.13 4.26 1r3hE1 VAL 5199 HB -0.09 0.15 -0.15 -0.04 2.12 1.99 1r3hE1 VAL 5199 HG13 -0.05 0.03 0.02 -0.04 0.97 0.94 1r3hE1 VAL 5199 HG23 -0.02 -0.04 -0.19 -0.04 0.95 0.66 1r3hE1 THR 5200 H -0.02 0.15 0.11 -0.55 8.28 7.97 1r3hE1 THR 5200 HA -0.11 0.17 0.95 -0.75 4.39 4.64 1r3hE1 THR 5200 HB 0.20 -0.05 0.10 -0.04 4.32 4.52 1r3hE1 THR 5200 HG23 -0.10 -0.01 -0.01 -0.04 1.22 1.06 1r3hE1 LEU 5201 H -0.14 0.33 0.31 -0.55 8.37 8.33 1r3hE1 LEU 5201 HA 0.06 0.40 0.72 -0.75 4.35 4.78 1r3hE1 LEU 5201 HB2 -0.74 -0.07 0.05 -0.04 1.64 0.84 1r3hE1 LEU 5201 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.68 1r3hE1 LEU 5201 HG -0.34 -0.12 -0.49 -0.04 1.64 0.65 1r3hE1 LEU 5201 HD13 -0.55 -0.01 -0.05 -0.04 0.93 0.27 1r3hE1 LEU 5201 HD23 -0.03 0.07 0.07 -0.04 0.89 0.95 1r3hE1 ARG 5202 H 0.28 0.16 0.30 -0.55 8.46 8.64 1r3hE1 ARG 5202 HA 0.22 0.43 1.14 -0.75 4.34 5.38 1r3hE1 ARG 5202 HB2 -0.01 -0.01 -0.15 -0.04 1.90 1.69 1r3hE1 ARG 5202 HB3 0.28 -0.07 0.10 -0.04 1.80 2.07 1r3hE1 ARG 5202 HG2 -0.52 0.00 -0.31 -0.04 1.67 0.80 1r3hE1 ARG 5202 HG3 0.11 0.02 -0.28 -0.04 1.67 1.47 1r3hE1 ARG 5202 HD2 -0.31 -0.02 -0.12 -0.04 3.22 2.73 1r3hE1 ARG 5202 HD3 -2.03 -0.00 -0.16 -0.04 3.22 0.98 1r3hE1 CYS 5203 H 0.51 0.84 0.42 -0.55 8.50 9.72 1r3hE1 CYS 5203 HA 0.26 0.14 0.92 -0.75 4.58 5.15 1r3hE1 CYS 5203 HB2 0.20 -0.04 0.04 -0.04 2.97 3.13 1r3hE1 CYS 5203 HB3 0.07 -0.04 0.08 -0.04 2.97 3.04 1r3hE1 TRP 5204 H 0.22 0.75 0.49 -0.55 7.97 8.88 1r3hE1 TRP 5204 HA 0.12 0.22 0.97 -0.75 4.62 5.18 1r3hE1 TRP 5204 HB2 -0.87 0.01 0.22 -0.04 3.23 2.55 1r3hE1 TRP 5204 HB3 -0.17 -0.02 0.08 -0.04 3.23 3.08 1r3hE1 TRP 5204 HD1 -0.16 0.18 0.00 -0.04 7.22 7.21 1r3hE1 TRP 5204 HE1 -0.01 -0.05 -0.10 -0.04 10.20 10.00 1r3hE1 TRP 5204 HE3 0.18 0.02 -0.02 -0.04 7.59 7.73 1r3hE1 TRP 5204 HZ2 -0.26 -0.01 -0.10 -0.04 7.44 7.03 1r3hE1 TRP 5204 HZ3 0.23 -0.00 -0.08 -0.04 7.13 7.23 1r3hE1 TRP 5204 HH2 -0.03 0.00 -0.08 -0.04 7.19 7.03 1r3hE1 ALA 5205 H 0.39 0.38 0.26 -0.55 8.40 8.89 1r3hE1 ALA 5205 HA 0.14 0.06 0.41 -0.75 4.34 4.20 1r3hE1 ALA 5205 HB3 -0.10 0.01 -0.10 -0.04 1.41 1.19 1r3hE1 LEU 5206 H 0.24 0.34 0.26 -0.55 8.37 8.67 1r3hE1 LEU 5206 HA 0.38 0.34 1.16 -0.75 4.35 5.47 1r3hE1 LEU 5206 HB2 0.19 0.04 0.07 -0.04 1.64 1.90 1r3hE1 LEU 5206 HB3 0.19 -0.02 0.12 -0.04 1.64 1.88 1r3hE1 LEU 5206 HG 0.39 -0.16 -0.38 -0.04 1.64 1.45 1r3hE1 LEU 5206 HD13 0.22 0.01 -0.04 -0.04 0.93 1.08 1r3hE1 LEU 5206 HD23 0.40 0.02 -0.00 -0.04 0.89 1.27 1r3hE1 GLY 5207 H 0.12 0.28 0.23 -0.55 8.43 8.51 1r3hE1 GLY 5207 HA2 0.02 -0.08 0.33 -0.51 4.01 3.78 1r3hE1 GLY 5207 HA3 0.09 0.13 0.46 -0.51 4.01 4.18 1r3hE1 PHE 5208 H 0.35 0.06 -0.26 -0.55 8.34 7.93 1r3hE1 PHE 5208 HA -0.03 0.38 0.32 -0.75 4.62 4.54 1r3hE1 PHE 5208 HB2 -0.52 0.14 -0.15 -0.04 3.15 2.58 1r3hE1 PHE 5208 HB3 -0.22 -0.11 -0.40 -0.04 3.06 2.29 1r3hE1 PHE 5208 HD2 0.11 0.09 -0.35 -0.04 7.28 7.09 1r3hE1 PHE 5208 HE2 0.07 0.13 -0.34 -0.04 7.38 7.19 1r3hE1 PHE 5208 HZ 0.09 0.06 -0.35 -0.04 7.32 7.07 1r3hE1 TYR 5209 H 0.23 1.04 0.33 -0.55 8.29 9.34 1r3hE1 TYR 5209 HA 0.26 -0.02 0.57 -0.75 4.56 4.61 1r3hE1 TYR 5209 HB2 0.02 0.05 -0.09 -0.04 3.06 2.99 1r3hE1 TYR 5209 HB3 0.07 -0.10 0.11 -0.04 2.98 3.03 1r3hE1 TYR 5209 HD2 0.09 0.13 0.00 -0.04 7.15 7.33 1r3hE1 TYR 5209 HE2 0.09 0.04 -0.02 -0.04 6.85 6.93 1r3hE1 PRO 5210 HA -0.64 0.12 0.37 -0.51 4.44 3.78 1r3hE1 PRO 5210 HB2 -0.24 -0.06 0.09 -0.04 2.28 2.03 1r3hE1 PRO 5210 HB3 -0.61 0.09 0.15 -0.04 2.02 1.60 1r3hE1 PRO 5210 HG2 -0.17 -0.05 0.08 -0.04 2.03 1.85 1r3hE1 PRO 5210 HG3 -0.17 0.09 0.11 -0.04 2.03 2.02 1r3hE1 PRO 5210 HD2 0.01 0.04 0.57 -0.04 3.68 4.26 1r3hE1 PRO 5210 HD3 -0.12 0.24 0.11 -0.04 3.65 3.84 1r3hE1 ALA 5211 H -0.24 0.14 0.08 -0.55 8.40 7.84 1r3hE1 ALA 5211 HA -0.34 0.12 0.22 -0.75 4.34 3.59 1r3hE1 ALA 5211 HB3 -1.06 0.01 0.09 -0.04 1.41 0.41 1r3hE1 ASP 5212 H -0.03 0.13 -0.73 -0.55 8.40 7.23 1r3hE1 ASP 5212 HA -0.06 0.16 0.86 -0.75 4.63 4.84 1r3hE1 ASP 5212 HB2 -0.13 -0.01 0.07 -0.04 2.71 2.59 1r3hE1 ASP 5212 HB3 -0.09 0.02 -0.04 -0.04 2.70 2.55 1r3hE1 ILE 5213 H -0.04 0.32 0.23 -0.55 8.25 8.21 1r3hE1 ILE 5213 HA -0.05 0.18 0.68 -0.75 4.18 4.24 1r3hE1 ILE 5213 HB -0.03 0.09 -0.20 -0.04 1.89 1.72 1r3hE1 ILE 5213 HG12 -0.20 -0.07 -0.23 -0.04 1.49 0.95 1r3hE1 ILE 5213 HG13 -0.11 0.44 0.17 -0.04 1.21 1.67 1r3hE1 ILE 5213 HG23 -0.25 -0.00 -0.25 -0.04 0.93 0.38 1r3hE1 ILE 5213 HD13 -0.52 -0.02 -0.18 -0.04 0.88 0.11 1r3hE1 THR 5214 H -0.08 0.40 0.21 -0.55 8.28 8.26 1r3hE1 THR 5214 HA -0.09 0.18 1.01 -0.75 4.39 4.73 1r3hE1 THR 5214 HB -0.06 -0.04 0.05 -0.04 4.32 4.23 1r3hE1 THR 5214 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.05 1r3hE1 LEU 5215 H -0.10 0.22 0.06 -0.55 8.37 8.00 1r3hE1 LEU 5215 HA -0.10 0.30 0.91 -0.75 4.35 4.70 1r3hE1 LEU 5215 HB2 -0.09 -0.01 0.04 -0.04 1.64 1.54 1r3hE1 LEU 5215 HB3 -0.05 0.00 -0.09 -0.04 1.64 1.46 1r3hE1 LEU 5215 HG -0.13 -0.06 -0.26 -0.04 1.64 1.15 1r3hE1 LEU 5215 HD13 -0.05 0.01 -0.31 -0.04 0.93 0.54 1r3hE1 LEU 5215 HD23 -0.10 0.04 -0.12 -0.04 0.89 0.67 1r3hE1 THR 5216 H -0.12 0.47 0.22 -0.55 8.28 8.30 1r3hE1 THR 5216 HA -0.00 0.22 1.01 -0.75 4.39 4.86 1r3hE1 THR 5216 HB -0.05 -0.02 -0.05 -0.04 4.32 4.16 1r3hE1 THR 5216 HG23 -0.08 0.02 -0.34 -0.04 1.22 0.79 1r3hE1 TRP 5217 H 0.22 0.23 0.16 -0.55 7.97 8.03 1r3hE1 TRP 5217 HA 0.05 0.27 1.04 -0.75 4.62 5.23 1r3hE1 TRP 5217 HB2 0.05 0.02 0.09 -0.04 3.23 3.36 1r3hE1 TRP 5217 HB3 0.11 0.02 -0.08 -0.04 3.23 3.24 1r3hE1 TRP 5217 HD1 0.05 -0.01 -0.26 -0.04 7.22 6.96 1r3hE1 TRP 5217 HE1 0.07 0.03 -0.07 -0.04 10.20 10.18 1r3hE1 TRP 5217 HE3 0.23 0.07 -0.01 -0.04 7.59 7.83 1r3hE1 TRP 5217 HZ2 0.07 -0.07 -0.22 -0.04 7.44 7.19 1r3hE1 TRP 5217 HZ3 0.20 -0.04 -0.37 -0.04 7.13 6.89 1r3hE1 TRP 5217 HH2 0.07 0.02 -0.13 -0.04 7.19 7.11 1r3hE1 GLN 5218 H 0.18 0.47 0.26 -0.55 8.47 8.84 1r3hE1 GLN 5218 HA 0.08 0.31 0.75 -0.75 4.36 4.74 1r3hE1 GLN 5218 HB2 -0.04 -0.11 -0.14 -0.04 2.15 1.82 1r3hE1 GLN 5218 HB3 -0.05 -0.06 -0.37 -0.04 2.02 1.50 1r3hE1 GLN 5218 HG2 -0.15 0.01 -0.49 -0.04 2.40 1.73 1r3hE1 GLN 5218 HG3 -0.24 0.05 -0.27 -0.04 2.39 1.89 1r3hE1 GLN 5218 HE21 -0.22 0.07 -0.16 -0.04 6.97 6.61 1r3hE1 GLN 5218 HE22 -0.13 -0.13 -0.23 -0.04 7.69 7.15 1r3hE1 LYS 5219 H -0.01 0.79 0.25 -0.55 8.42 8.89 1r3hE1 LYS 5219 HA -0.21 0.22 0.85 -0.75 4.32 4.43 1r3hE1 LYS 5219 HB2 -0.17 0.01 -0.05 -0.04 1.87 1.61 1r3hE1 LYS 5219 HB3 -0.08 0.03 0.21 -0.04 1.79 1.91 1r3hE1 LYS 5219 HG2 -0.16 0.01 -0.01 -0.04 1.46 1.25 1r3hE1 LYS 5219 HG3 -0.50 -0.03 -0.09 -0.04 1.46 0.79 1r3hE1 LYS 5219 HD2 -0.11 0.01 -0.02 -0.04 1.69 1.53 1r3hE1 LYS 5219 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.57 1r3hE1 LYS 5219 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1r3hE1 LYS 5219 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 1r3hE1 ASP 5220 H -0.01 0.25 -0.01 -0.55 8.40 8.09 1r3hE1 ASP 5220 HA 0.01 0.04 0.30 -0.75 4.63 4.22 1r3hE1 ASP 5220 HB2 -0.06 0.02 -0.43 -0.04 2.71 2.21 1r3hE1 ASP 5220 HB3 -0.02 -0.00 0.30 -0.04 2.70 2.93 1r3hE1 GLY 5221 H -0.01 -0.01 -0.19 -0.55 8.43 7.67 1r3hE1 GLY 5221 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.68 1r3hE1 GLY 5221 HA3 -0.01 0.24 0.74 -0.51 4.01 4.47 1r3hE1 GLU 5222 H -0.03 -0.01 -0.31 -0.55 8.60 7.71 1r3hE1 GLU 5222 HA -0.02 0.14 0.89 -0.75 4.29 4.55 1r3hE1 GLU 5222 HB2 -0.02 0.08 -0.15 -0.04 2.09 1.96 1r3hE1 GLU 5222 HB3 -0.02 0.02 0.12 -0.04 1.99 2.06 1r3hE1 GLU 5222 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1r3hE1 GLU 5222 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1r3hE1 GLU 5223 H -0.02 0.13 0.09 -0.55 8.60 8.26 1r3hE1 GLU 5223 HA -0.01 0.08 0.26 -0.75 4.29 3.86 1r3hE1 GLU 5223 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1r3hE1 GLU 5223 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.05 1r3hE1 GLU 5223 HG2 -0.02 0.00 0.10 -0.04 2.34 2.38 1r3hE1 GLU 5223 HG3 -0.03 0.04 0.02 -0.04 2.34 2.34 1r3hE1 LEU 5224 H 0.05 0.10 0.09 -0.55 8.37 8.06 1r3hE1 LEU 5224 HA 0.06 -0.01 0.53 -0.75 4.35 4.18 1r3hE1 LEU 5224 HB2 0.23 0.37 -0.01 -0.04 1.64 2.18 1r3hE1 LEU 5224 HB3 0.14 -0.13 0.08 -0.04 1.64 1.69 1r3hE1 LEU 5224 HG 0.13 0.14 -0.38 -0.04 1.64 1.49 1r3hE1 LEU 5224 HD13 0.31 -0.03 -0.25 -0.04 0.93 0.91 1r3hE1 LEU 5224 HD23 0.07 -0.02 0.11 -0.04 0.89 1.01 1r3hE1 THR 5225 H 0.03 0.09 0.15 -0.55 8.28 8.00 1r3hE1 THR 5225 HA 0.04 0.28 0.92 -0.75 4.39 4.87 1r3hE1 THR 5225 HB 0.00 0.10 -0.05 -0.04 4.32 4.33 1r3hE1 THR 5225 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.15 1r3hE1 GLN 5226 H 0.03 0.00 0.13 -0.55 8.47 8.09 1r3hE1 GLN 5226 HA 0.03 0.12 0.45 -0.75 4.36 4.21 1r3hE1 GLN 5226 HB2 0.02 0.08 0.00 -0.04 2.15 2.21 1r3hE1 GLN 5226 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1r3hE1 GLN 5226 HG2 0.02 -0.09 0.11 -0.04 2.40 2.41 1r3hE1 GLN 5226 HG3 0.03 -0.14 0.05 -0.04 2.39 2.29 1r3hE1 GLN 5226 HE21 0.01 0.03 0.00 -0.04 6.97 6.98 1r3hE1 GLN 5226 HE22 0.01 -0.04 0.02 -0.04 7.69 7.65 1r3hE1 ASP 5227 H 0.04 -0.08 -0.29 -0.55 8.40 7.52 1r3hE1 ASP 5227 HA 0.02 0.20 0.66 -0.75 4.63 4.76 1r3hE1 ASP 5227 HB2 0.02 -0.02 0.00 -0.04 2.71 2.67 1r3hE1 ASP 5227 HB3 0.02 -0.01 -0.03 -0.04 2.70 2.63 1r3hE1 VAL 5228 H 0.07 -0.10 -0.42 -0.55 8.24 7.23 1r3hE1 VAL 5228 HA 0.07 0.06 0.42 -0.75 4.13 3.93 1r3hE1 VAL 5228 HB 0.12 0.41 0.39 -0.04 2.12 3.00 1r3hE1 VAL 5228 HG13 0.10 0.10 0.21 -0.04 0.97 1.35 1r3hE1 VAL 5228 HG23 0.18 -0.03 -0.11 -0.04 0.95 0.95 1r3hE1 GLU 5229 H 0.08 0.98 0.58 -0.55 8.60 9.70 1r3hE1 GLU 5229 HA 0.01 0.10 0.83 -0.75 4.29 4.48 1r3hE1 GLU 5229 HB2 0.07 0.04 0.14 -0.04 2.09 2.30 1r3hE1 GLU 5229 HB3 0.19 -0.09 0.26 -0.04 1.99 2.31 1r3hE1 GLU 5229 HG2 0.23 0.02 -0.27 -0.04 2.34 2.28 1r3hE1 GLU 5229 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 1r3hE1 PHE 5230 H -0.46 0.18 0.21 -0.55 8.34 7.71 1r3hE1 PHE 5230 HA -0.68 0.25 1.00 -0.75 4.62 4.44 1r3hE1 PHE 5230 HB2 -0.27 0.01 0.20 -0.04 3.15 3.04 1r3hE1 PHE 5230 HB3 -0.15 0.01 -0.22 -0.04 3.06 2.65 1r3hE1 PHE 5230 HD2 -0.15 0.10 -0.18 -0.04 7.28 7.01 1r3hE1 PHE 5230 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.21 1r3hE1 PHE 5230 HZ -0.06 -0.03 -0.02 -0.04 7.32 7.17 1r3hE1 VAL 5231 H -0.28 0.36 0.28 -0.55 8.24 8.05 1r3hE1 VAL 5231 HA -0.40 0.11 0.80 -0.75 4.13 3.88 1r3hE1 VAL 5231 HB -0.31 0.17 0.02 -0.04 2.12 1.96 1r3hE1 VAL 5231 HG13 -0.68 -0.00 -0.12 -0.04 0.97 0.13 1r3hE1 VAL 5231 HG23 -1.14 0.08 0.08 -0.04 0.95 -0.07 1r3hE1 GLU 5232 H -0.06 0.09 0.14 -0.55 8.60 8.22 1r3hE1 GLU 5232 HA 0.02 0.06 0.66 -0.75 4.29 4.28 1r3hE1 GLU 5232 HB2 0.01 0.12 0.02 -0.04 2.09 2.19 1r3hE1 GLU 5232 HB3 0.02 -0.01 0.15 -0.04 1.99 2.11 1r3hE1 GLU 5232 HG2 -0.03 -0.05 0.17 -0.04 2.34 2.39 1r3hE1 GLU 5232 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 1r3hE1 THR 5233 H -0.01 0.05 0.21 -0.55 8.28 7.98 1r3hE1 THR 5233 HA 0.10 0.27 0.53 -0.75 4.39 4.53 1r3hE1 THR 5233 HB 0.00 -0.04 0.05 -0.04 4.32 4.29 1r3hE1 THR 5233 HG23 0.12 0.04 0.08 -0.04 1.22 1.41 1r3hE1 ARG 5234 H 0.19 0.45 0.34 -0.55 8.46 8.89 1r3hE1 ARG 5234 HA 0.16 0.19 0.96 -0.75 4.34 4.90 1r3hE1 ARG 5234 HB2 0.13 0.07 -0.06 -0.04 1.90 2.00 1r3hE1 ARG 5234 HB3 0.10 0.01 0.04 -0.04 1.80 1.90 1r3hE1 ARG 5234 HG2 0.09 0.09 -0.08 -0.04 1.67 1.73 1r3hE1 ARG 5234 HG3 0.14 0.03 0.04 -0.04 1.67 1.85 1r3hE1 ARG 5234 HD2 0.24 -0.10 -0.09 -0.04 3.22 3.22 1r3hE1 ARG 5234 HD3 0.17 0.04 -0.06 -0.04 3.22 3.33 1r3hE1 PRO 5235 HA -0.35 0.20 0.58 -0.51 4.44 4.36 1r3hE1 PRO 5235 HB2 -0.09 -0.08 -0.03 -0.04 2.28 2.04 1r3hE1 PRO 5235 HB3 -0.13 0.07 0.10 -0.04 2.02 2.02 1r3hE1 PRO 5235 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 1r3hE1 PRO 5235 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 1r3hE1 PRO 5235 HD2 0.12 0.12 0.26 -0.04 3.68 4.14 1r3hE1 PRO 5235 HD3 0.25 0.17 0.14 -0.04 3.65 4.18 1r3hE1 ALA 5236 H -0.25 0.47 0.26 -0.55 8.40 8.34 1r3hE1 ALA 5236 HA -0.00 0.24 0.70 -0.75 4.34 4.52 1r3hE1 ALA 5236 HB3 -0.06 -0.04 -0.01 -0.04 1.41 1.26 1r3hE1 GLY 5237 H -0.14 0.03 0.01 -0.55 8.43 7.79 1r3hE1 GLY 5237 HA2 -0.06 0.05 0.26 -0.51 4.01 3.76 1r3hE1 GLY 5237 HA3 -0.05 0.25 0.77 -0.51 4.01 4.48 1r3hE1 ASP 5238 H -0.11 -0.04 -0.05 -0.55 8.40 7.65 1r3hE1 ASP 5238 HA -0.09 0.30 0.98 -0.75 4.63 5.06 1r3hE1 ASP 5238 HB2 -0.10 0.06 0.04 -0.04 2.71 2.67 1r3hE1 ASP 5238 HB3 -0.07 0.06 -0.01 -0.04 2.70 2.64 1r3hE1 GLY 5239 H -0.21 -0.18 0.13 -0.55 8.43 7.62 1r3hE1 GLY 5239 HA2 -0.26 0.03 0.29 -0.51 4.01 3.55 1r3hE1 GLY 5239 HA3 -0.28 0.23 0.72 -0.51 4.01 4.17 1r3hE1 THR 5240 H -0.22 -0.20 0.12 -0.55 8.28 7.44 1r3hE1 THR 5240 HA -0.16 0.42 0.52 -0.75 4.39 4.41 1r3hE1 THR 5240 HB -0.09 -0.05 -0.09 -0.04 4.32 4.05 1r3hE1 THR 5240 HG23 -0.08 0.02 -0.10 -0.04 1.22 1.01 1r3hE1 PHE 5241 H -0.40 0.26 0.16 -0.55 8.34 7.81 1r3hE1 PHE 5241 HA -0.20 0.14 0.98 -0.75 4.62 4.79 1r3hE1 PHE 5241 HB2 -1.55 0.13 -0.08 -0.04 3.15 1.60 1r3hE1 PHE 5241 HB3 -0.62 0.03 -0.06 -0.04 3.06 2.38 1r3hE1 PHE 5241 HD2 -0.13 0.07 -0.31 -0.04 7.28 6.87 1r3hE1 PHE 5241 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1r3hE1 PHE 5241 HZ 0.08 0.09 0.03 -0.04 7.32 7.47 1r3hE1 GLN 5242 H 0.22 0.43 0.31 -0.55 8.47 8.88 1r3hE1 GLN 5242 HA 0.43 0.34 1.10 -0.75 4.36 5.48 1r3hE1 GLN 5242 HB2 0.21 0.20 0.06 -0.04 2.15 2.58 1r3hE1 GLN 5242 HB3 0.36 -0.04 0.05 -0.04 2.02 2.35 1r3hE1 GLN 5242 HG2 0.29 0.03 0.11 -0.04 2.40 2.79 1r3hE1 GLN 5242 HG3 0.15 -0.08 -0.22 -0.04 2.39 2.19 1r3hE1 GLN 5242 HE21 0.14 -0.00 -0.03 -0.04 6.97 7.04 1r3hE1 GLN 5242 HE22 0.11 -0.05 -0.03 -0.04 7.69 7.68 1r3hE1 LYS 5243 H 0.38 0.32 0.29 -0.55 8.42 8.86 1r3hE1 LYS 5243 HA -0.00 0.04 0.35 -0.75 4.32 3.95 1r3hE1 LYS 5243 HB2 0.13 0.18 0.27 -0.04 1.87 2.41 1r3hE1 LYS 5243 HB3 0.15 -0.08 -0.21 -0.04 1.79 1.61 1r3hE1 LYS 5243 HG2 -0.11 0.00 -0.18 -0.04 1.46 1.13 1r3hE1 LYS 5243 HG3 -0.18 0.14 0.16 -0.04 1.46 1.54 1r3hE1 LYS 5243 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1r3hE1 LYS 5243 HD3 -0.06 -0.09 -0.10 -0.04 1.68 1.39 1r3hE1 LYS 5243 HE2 -0.11 -0.11 0.03 -0.04 2.99 2.76 1r3hE1 LYS 5243 HE3 -0.11 0.02 0.08 -0.04 2.99 2.94 1r3hE1 TRP 5244 H -0.58 0.25 0.22 -0.55 7.97 7.31 1r3hE1 TRP 5244 HA -0.35 0.44 0.84 -0.75 4.62 4.79 1r3hE1 TRP 5244 HB2 -1.01 -0.03 -0.07 -0.04 3.23 2.09 1r3hE1 TRP 5244 HB3 -1.89 -0.02 -0.13 -0.04 3.23 1.14 1r3hE1 TRP 5244 HD1 -0.54 -0.03 -0.16 -0.04 7.22 6.45 1r3hE1 TRP 5244 HE1 -0.09 0.01 -0.09 -0.04 10.20 9.99 1r3hE1 TRP 5244 HE3 -0.21 -0.02 -0.49 -0.04 7.59 6.82 1r3hE1 TRP 5244 HZ2 -0.09 0.00 -0.11 -0.04 7.44 7.21 1r3hE1 TRP 5244 HZ3 -0.10 -0.03 -0.19 -0.04 7.13 6.77 1r3hE1 TRP 5244 HH2 -0.11 -0.00 -0.13 -0.04 7.19 6.91 1r3hE1 ALA 5245 H 0.22 0.37 0.30 -0.55 8.40 8.75 1r3hE1 ALA 5245 HA 0.11 0.37 0.91 -0.75 4.34 4.96 1r3hE1 ALA 5245 HB3 0.25 -0.01 -0.02 -0.04 1.41 1.59 1r3hE1 ALA 5246 H 0.29 0.80 0.46 -0.55 8.40 9.41 1r3hE1 ALA 5246 HA -0.00 0.29 1.27 -0.75 4.34 5.15 1r3hE1 ALA 5246 HB3 0.09 -0.03 0.06 -0.04 1.41 1.48 1r3hE1 VAL 5247 H -0.45 0.48 0.34 -0.55 8.24 8.06 1r3hE1 VAL 5247 HA -0.17 0.21 0.75 -0.75 4.13 4.16 1r3hE1 VAL 5247 HB -0.28 0.03 -0.16 -0.04 2.12 1.66 1r3hE1 VAL 5247 HG13 -0.22 -0.01 -0.24 -0.04 0.97 0.46 1r3hE1 VAL 5247 HG23 -1.17 -0.01 -0.05 -0.04 0.95 -0.33 1r3hE1 VAL 5248 H -0.12 0.20 0.07 -0.55 8.24 7.85 1r3hE1 VAL 5248 HA -0.15 0.16 0.92 -0.75 4.13 4.30 1r3hE1 VAL 5248 HB -0.07 0.01 0.07 -0.04 2.12 2.09 1r3hE1 VAL 5248 HG13 -0.07 0.01 0.02 -0.04 0.97 0.89 1r3hE1 VAL 5248 HG23 -0.05 -0.00 0.12 -0.04 0.95 0.98 1r3hE1 VAL 5249 H -0.29 0.21 0.04 -0.55 8.24 7.65 1r3hE1 VAL 5249 HA -0.26 0.09 0.55 -0.75 4.13 3.76 1r3hE1 VAL 5249 HB -0.39 -0.06 -0.07 -0.04 2.12 1.56 1r3hE1 VAL 5249 HG13 -0.20 0.03 -0.05 -0.04 0.97 0.72 1r3hE1 VAL 5249 HG23 -1.57 -0.00 -0.08 -0.04 0.95 -0.74 1r3hE1 PRO 5250 HA -0.01 0.02 0.49 -0.51 4.44 4.42 1r3hE1 PRO 5250 HB2 0.05 -0.02 -0.04 -0.04 2.28 2.22 1r3hE1 PRO 5250 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1r3hE1 PRO 5250 HG2 0.11 0.02 0.08 -0.04 2.03 2.20 1r3hE1 PRO 5250 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 1r3hE1 PRO 5250 HD2 0.18 0.13 0.22 -0.04 3.68 4.17 1r3hE1 PRO 5250 HD3 0.08 0.18 0.25 -0.04 3.65 4.12 1r3hE1 LEU 5251 H -0.01 0.15 0.19 -0.55 8.37 8.15 1r3hE1 LEU 5251 HA -0.01 0.03 0.50 -0.75 4.35 4.11 1r3hE1 LEU 5251 HB2 -0.01 -0.15 0.51 -0.04 1.64 1.95 1r3hE1 LEU 5251 HB3 -0.00 -0.02 0.31 -0.04 1.64 1.89 1r3hE1 LEU 5251 HG -0.00 0.21 0.08 -0.04 1.64 1.89 1r3hE1 LEU 5251 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1r3hE1 LEU 5251 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.71 1r3hE1 GLY 5252 H 0.01 0.19 0.02 -0.55 8.43 8.10 1r3hE1 GLY 5252 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 1r3hE1 GLY 5252 HA3 0.02 0.18 0.79 -0.51 4.01 4.49 1r3hE1 LYS 5253 H 0.05 0.26 -0.14 -0.55 8.42 8.03 1r3hE1 LYS 5253 HA 0.07 0.12 0.97 -0.75 4.32 4.72 1r3hE1 LYS 5253 HB2 0.11 0.01 0.05 -0.04 1.87 2.00 1r3hE1 LYS 5253 HB3 0.07 -0.01 0.07 -0.04 1.79 1.88 1r3hE1 LYS 5253 HG2 0.05 -0.05 -0.04 -0.04 1.46 1.38 1r3hE1 LYS 5253 HG3 0.05 0.04 -0.01 -0.04 1.46 1.49 1r3hE1 LYS 5253 HD2 0.04 0.04 -0.16 -0.04 1.69 1.57 1r3hE1 LYS 5253 HD3 0.03 0.03 -0.08 -0.04 1.68 1.62 1r3hE1 LYS 5253 HE2 0.02 0.02 -0.03 -0.04 2.99 2.97 1r3hE1 LYS 5253 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1r3hE1 VAL 5254 H 0.11 0.09 0.18 -0.55 8.24 8.07 1r3hE1 VAL 5254 HA 0.31 0.17 0.69 -0.75 4.13 4.55 1r3hE1 VAL 5254 HB -0.03 0.09 -0.24 -0.04 2.12 1.91 1r3hE1 VAL 5254 HG13 0.04 0.02 -0.15 -0.04 0.97 0.84 1r3hE1 VAL 5254 HG23 -0.16 0.01 0.06 -0.04 0.95 0.83 1r3hE1 GLN 5255 H 0.14 -0.03 0.20 -0.55 8.47 8.23 1r3hE1 GLN 5255 HA 0.15 0.27 0.75 -0.75 4.36 4.77 1r3hE1 GLN 5255 HB2 0.08 -0.03 0.08 -0.04 2.15 2.24 1r3hE1 GLN 5255 HB3 0.08 0.08 0.10 -0.04 2.02 2.23 1r3hE1 GLN 5255 HG2 0.08 -0.11 0.00 -0.04 2.40 2.33 1r3hE1 GLN 5255 HG3 0.06 0.03 0.06 -0.04 2.39 2.50 1r3hE1 GLN 5255 HE21 0.05 0.03 0.01 -0.04 6.97 7.02 1r3hE1 GLN 5255 HE22 0.05 -0.02 0.01 -0.04 7.69 7.68 1r3hE1 SER 5256 H 0.16 -0.03 -0.13 -0.55 8.46 7.91 1r3hE1 SER 5256 HA 0.02 0.11 0.38 -0.75 4.49 4.25 1r3hE1 SER 5256 HB2 -0.13 0.04 -0.03 -0.04 3.95 3.80 1r3hE1 SER 5256 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 1r3hE1 TYR 5257 H 0.43 0.05 -0.67 -0.55 8.29 7.54 1r3hE1 TYR 5257 HA 0.25 0.24 0.79 -0.75 4.56 5.08 1r3hE1 TYR 5257 HB2 0.32 0.11 -0.00 -0.04 3.06 3.44 1r3hE1 TYR 5257 HB3 0.68 0.03 -0.02 -0.04 2.98 3.62 1r3hE1 TYR 5257 HD2 0.10 -0.08 -0.14 -0.04 7.15 6.99 1r3hE1 TYR 5257 HE2 -0.01 0.09 -0.06 -0.04 6.85 6.84 1r3hE1 THR 5258 H 0.32 0.39 0.28 -0.55 8.28 8.72 1r3hE1 THR 5258 HA 0.06 0.13 0.61 -0.75 4.39 4.44 1r3hE1 THR 5258 HB 0.01 -0.04 -0.16 -0.04 4.32 4.09 1r3hE1 THR 5258 HG23 0.10 0.04 -0.28 -0.04 1.22 1.04 1r3hE1 CYS 5259 H -0.32 0.31 -0.22 -0.55 8.50 7.73 1r3hE1 CYS 5259 HA -0.70 0.28 1.12 -0.75 4.58 4.53 1r3hE1 CYS 5259 HB2 -2.15 -0.01 -0.02 -0.04 2.97 0.75 1r3hE1 CYS 5259 HB3 -0.82 0.09 0.10 -0.04 2.97 2.30 1r3hE1 HIS 5260 H -0.06 0.33 0.20 -0.55 8.41 8.34 1r3hE1 HIS 5260 HA -0.13 0.30 0.92 -0.75 4.63 4.96 1r3hE1 HIS 5260 HB2 -0.11 -0.05 0.06 -0.04 3.26 3.13 1r3hE1 HIS 5260 HB3 -0.09 0.04 -0.04 -0.04 3.20 3.07 1r3hE1 HIS 5260 HD2 -0.05 0.03 -0.11 -0.04 6.97 6.79 1r3hE1 HIS 5260 HE1 -0.04 -0.03 -0.18 -0.04 7.75 7.45 1r3hE1 VAL 5261 H -0.06 0.94 0.44 -0.55 8.24 9.01 1r3hE1 VAL 5261 HA -0.07 0.26 0.95 -0.75 4.13 4.51 1r3hE1 VAL 5261 HB -0.06 -0.08 0.16 -0.04 2.12 2.10 1r3hE1 VAL 5261 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 1r3hE1 VAL 5261 HG23 -0.08 0.02 -0.24 -0.04 0.95 0.61 1r3hE1 ASP 5262 H -0.05 0.35 0.23 -0.55 8.40 8.38 1r3hE1 ASP 5262 HA -0.01 0.14 0.94 -0.75 4.63 4.95 1r3hE1 ASP 5262 HB2 -0.03 -0.03 0.08 -0.04 2.71 2.68 1r3hE1 ASP 5262 HB3 -0.02 0.07 0.00 -0.04 2.70 2.71 1r3hE1 HIS 5263 H 0.04 0.36 0.20 -0.55 8.41 8.46 1r3hE1 HIS 5263 HA -0.05 0.20 0.65 -0.75 4.63 4.67 1r3hE1 HIS 5263 HB2 -0.12 0.06 -0.25 -0.04 3.26 2.92 1r3hE1 HIS 5263 HB3 -0.03 -0.04 -0.07 -0.04 3.20 3.02 1r3hE1 HIS 5263 HD2 -0.03 0.04 -0.08 -0.04 6.97 6.86 1r3hE1 HIS 5263 HE1 0.10 0.33 -0.19 -0.04 7.75 7.95 1r3hE1 GLU 5264 H -0.95 0.27 0.15 -0.55 8.60 7.53 1r3hE1 GLU 5264 HA -0.09 0.11 0.39 -0.75 4.29 3.95 1r3hE1 GLU 5264 HB2 -0.11 0.02 0.11 -0.04 2.09 2.07 1r3hE1 GLU 5264 HB3 -0.30 -0.02 0.14 -0.04 1.99 1.77 1r3hE1 GLU 5264 HG2 -0.30 0.03 0.10 -0.04 2.34 2.13 1r3hE1 GLU 5264 HG3 -0.02 0.07 -0.33 -0.04 2.34 2.03 1r3hE1 GLY 5265 H 0.60 0.01 -0.30 -0.55 8.43 8.19 1r3hE1 GLY 5265 HA2 0.12 0.17 0.59 -0.51 4.01 4.37 1r3hE1 GLY 5265 HA3 0.22 0.07 0.01 -0.51 4.01 3.80 1r3hE1 LEU 5266 H 0.14 0.19 -0.45 -0.55 8.37 7.70 1r3hE1 LEU 5266 HA 0.05 0.18 0.69 -0.75 4.35 4.52 1r3hE1 LEU 5266 HB2 0.07 -0.02 0.08 -0.04 1.64 1.72 1r3hE1 LEU 5266 HB3 0.02 0.02 -0.21 -0.04 1.64 1.44 1r3hE1 LEU 5266 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 1r3hE1 LEU 5266 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.79 1r3hE1 LEU 5266 HD23 0.01 0.06 0.01 -0.04 0.89 0.92 1r3hE1 PRO 5267 HA 0.02 0.10 0.47 -0.51 4.44 4.52 1r3hE1 PRO 5267 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 1r3hE1 PRO 5267 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 1r3hE1 PRO 5267 HG2 0.02 -0.00 0.11 -0.04 2.03 2.11 1r3hE1 PRO 5267 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1r3hE1 PRO 5267 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1r3hE1 PRO 5267 HD3 0.03 0.30 0.36 -0.04 3.65 4.30 1r3hE1 GLU 5268 H 0.00 0.22 -0.04 -0.55 8.60 8.24 1r3hE1 GLU 5268 HA -0.01 0.17 0.61 -0.75 4.29 4.31 1r3hE1 GLU 5268 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.04 1r3hE1 GLU 5268 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.89 1r3hE1 GLU 5268 HG2 -0.02 -0.07 -0.03 -0.04 2.34 2.17 1r3hE1 GLU 5268 HG3 -0.03 0.19 -0.20 -0.04 2.34 2.27 1r3hE1 PRO 5269 HA -0.02 0.07 0.45 -0.51 4.44 4.43 1r3hE1 PRO 5269 HB2 -0.06 -0.02 -0.06 -0.04 2.28 2.10 1r3hE1 PRO 5269 HB3 -0.02 0.01 0.00 -0.04 2.02 1.96 1r3hE1 PRO 5269 HG2 -0.01 0.01 0.04 -0.04 2.03 2.02 1r3hE1 PRO 5269 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 1r3hE1 PRO 5269 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 1r3hE1 PRO 5269 HD3 -0.01 0.21 0.12 -0.04 3.65 3.93 1r3hE1 LEU 5270 H -0.05 0.88 0.44 -0.55 8.37 9.09 1r3hE1 LEU 5270 HA -0.06 0.14 0.82 -0.75 4.35 4.49 1r3hE1 LEU 5270 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 1r3hE1 LEU 5270 HB3 -0.06 -0.11 0.25 -0.04 1.64 1.69 1r3hE1 LEU 5270 HG -0.04 -0.06 -0.12 -0.04 1.64 1.38 1r3hE1 LEU 5270 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1r3hE1 LEU 5270 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1r3hE1 THR 5271 H -0.11 0.26 0.12 -0.55 8.28 8.00 1r3hE1 THR 5271 HA -0.27 0.20 0.89 -0.75 4.39 4.45 1r3hE1 THR 5271 HB -0.17 0.03 0.15 -0.04 4.32 4.28 1r3hE1 THR 5271 HG23 -0.27 -0.03 -0.18 -0.04 1.22 0.70 1r3hE1 LEU 5272 H -0.14 0.76 0.12 -0.55 8.37 8.56 1r3hE1 LEU 5272 HA -0.03 0.16 0.74 -0.75 4.35 4.46 1r3hE1 LEU 5272 HB2 -0.11 0.01 0.21 -0.04 1.64 1.71 1r3hE1 LEU 5272 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1r3hE1 LEU 5272 HG -0.04 -0.07 -0.20 -0.04 1.64 1.29 1r3hE1 LEU 5272 HD13 -0.07 0.06 -0.09 -0.04 0.93 0.79 1r3hE1 LEU 5272 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 1r3hE1 ARG 5273 H -0.02 0.34 -0.08 -0.55 8.46 8.14 1r3hE1 ARG 5273 HA 0.05 0.04 0.44 -0.75 4.34 4.11 1r3hE1 ARG 5273 HB2 0.04 0.00 0.09 -0.04 1.90 2.00 1r3hE1 ARG 5273 HB3 0.08 0.20 0.08 -0.04 1.80 2.12 1r3hE1 ARG 5273 HG2 0.01 -0.10 -0.12 -0.04 1.67 1.42 1r3hE1 ARG 5273 HG3 -0.02 0.07 -0.06 -0.04 1.67 1.61 1r3hE1 ARG 5273 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1r3hE1 ARG 5273 HD3 0.02 0.01 0.00 -0.04 3.22 3.21