============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 5 0.900 46.981 16.186 -23.008 -99.200 -91.000 HIS 6 0.900 43.442 16.157 -29.886 -99.200 -91.000 HIS 7 0.900 42.665 13.071 -24.324 -99.200 -91.000 HIS 8 0.900 35.186 18.036 -26.898 -99.200 -91.000 HIS 9 0.900 34.528 14.120 -20.932 -99.200 -91.000 HIS 10 0.900 30.654 16.001 -25.918 -99.200 -91.000 TRP 42 1.040 -13.089 -10.265 2.504 -99.200 -91.000 TRP6 42 1.020 -14.024 -9.485 0.482 -99.200 -91.000 PHE 50 1.000 -10.130 -1.164 1.212 -99.200 -91.000 PHE 51 1.000 -0.734 -0.596 -4.188 -99.200 -91.000 TYR 58 0.840 -0.870 11.271 -4.403 -99.200 -91.000 PHE 64 1.000 -6.316 19.421 -8.171 -99.200 -91.000 TYR 79 0.840 14.666 8.785 12.355 -99.200 -91.000 TYR 81 0.840 16.377 5.987 6.799 -99.200 -91.000 HIS 82 0.900 17.702 2.607 2.063 -99.200 -91.000 TRP 83 1.040 11.162 0.896 -0.723 -99.200 -91.000 TRP6 83 1.020 9.571 2.274 0.343 -99.200 -91.000 TYR 100 0.840 9.758 8.324 0.576 -99.200 -91.000 TYR 103 0.840 11.740 5.955 -5.808 -99.200 -91.000 TRP 107 1.040 8.623 -2.395 -0.550 -99.200 -91.000 TRP6 107 1.020 7.285 -2.413 1.392 -99.200 -91.000 PHE 118 1.000 1.391 -10.314 -0.762 -99.200 -91.000 PHE 126 1.000 -2.982 -16.068 2.457 -99.200 -91.000 PHE 130 1.000 -2.259 -11.732 2.858 -99.200 -91.000 PHE 142 1.000 -5.719 5.942 6.753 -99.200 -91.000 TYR 145 0.840 -6.308 7.884 2.248 -99.200 -91.000 HIS 147 0.900 2.693 11.435 3.931 -99.200 -91.000 TYR 149 0.840 -7.168 14.638 4.621 -99.200 -91.000 HIS 150 0.900 1.640 17.566 4.661 -99.200 -91.000 HIS 152 0.900 -1.595 17.021 -3.046 -99.200 -91.000 PHE 153 1.000 -7.944 18.786 4.035 -99.200 -91.000 HIS 164 0.900 -12.743 9.586 -7.052 -99.200 -91.000 PHE 169 1.000 -11.513 8.637 7.225 -99.200 -91.000 HIS 171 0.900 -14.234 0.030 -0.001 -99.200 -91.000 PHE 172 1.000 -7.218 2.627 3.696 -99.200 -91.000 PHE 174 1.000 -19.407 1.597 6.686 -99.200 -91.000 PHE 175 1.000 -10.951 -4.854 4.467 -99.200 -91.000 PHE 179 1.000 -14.219 -9.550 7.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3bA5 MET 14 HA 0.01 -0.00 0.20 -0.75 4.52 3.98 1r3bA5 MET 14 HB2 0.01 0.01 0.02 -0.04 2.15 2.15 1r3bA5 MET 14 HB3 0.01 -0.00 0.05 -0.04 2.03 2.05 1r3bA5 MET 14 HG2 0.01 -0.07 -0.04 -0.04 2.63 2.49 1r3bA5 MET 14 HG3 0.01 0.02 -0.07 -0.04 2.56 2.47 1r3bA5 MET 14 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1r3bA5 GLY 15 H 0.01 0.22 0.03 -0.55 8.43 8.15 1r3bA5 GLY 15 HA2 0.01 0.24 0.90 -0.51 4.01 4.65 1r3bA5 GLY 15 HA3 0.01 -0.03 0.35 -0.51 4.01 3.82 1r3bA5 SER 16 H 0.03 0.13 -0.15 -0.55 8.46 7.92 1r3bA5 SER 16 HA 0.03 0.09 0.58 -0.75 4.49 4.43 1r3bA5 SER 16 HB2 0.06 0.02 0.04 -0.04 3.95 4.04 1r3bA5 SER 16 HB3 0.04 0.01 0.06 -0.04 3.93 4.00 1r3bA5 SER 17 H 0.06 0.18 0.19 -0.55 8.46 8.34 1r3bA5 SER 17 HA 0.08 0.19 0.88 -0.75 4.49 4.89 1r3bA5 SER 17 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.83 1r3bA5 SER 17 HB3 -0.01 0.09 -0.09 -0.04 3.93 3.88 1r3bA5 HIS 18 H 0.18 0.21 0.07 -0.55 8.41 8.32 1r3bA5 HIS 18 HA 0.13 0.19 0.97 -0.75 4.63 5.16 1r3bA5 HIS 18 HB2 0.07 -0.01 -0.02 -0.04 3.26 3.26 1r3bA5 HIS 18 HB3 0.09 0.00 0.15 -0.04 3.20 3.40 1r3bA5 HIS 18 HD2 0.06 -0.00 -0.07 -0.04 6.97 6.91 1r3bA5 HIS 18 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.62 1r3bA5 HIS 19 H -0.10 0.29 0.10 -0.55 8.41 8.15 1r3bA5 HIS 19 HA 0.07 0.18 0.88 -0.75 4.63 5.00 1r3bA5 HIS 19 HB2 -0.09 -0.00 -0.03 -0.04 3.26 3.10 1r3bA5 HIS 19 HB3 -0.03 0.04 -0.13 -0.04 3.20 3.02 1r3bA5 HIS 19 HD2 -0.12 -0.01 -0.10 -0.04 6.97 6.69 1r3bA5 HIS 19 HE1 -0.09 0.02 -0.00 -0.04 7.75 7.63 1r3bA5 HIS 20 H 0.17 0.25 0.11 -0.55 8.41 8.40 1r3bA5 HIS 20 HA -0.05 0.09 0.63 -0.75 4.63 4.55 1r3bA5 HIS 20 HB2 0.05 -0.03 -0.09 -0.04 3.26 3.15 1r3bA5 HIS 20 HB3 0.04 0.02 -0.08 -0.04 3.20 3.14 1r3bA5 HIS 20 HD2 -0.07 -0.02 0.05 -0.04 6.97 6.89 1r3bA5 HIS 20 HE1 -0.37 -0.04 0.00 -0.04 7.75 7.30 1r3bA5 HIS 21 H 0.15 0.24 0.15 -0.55 8.41 8.41 1r3bA5 HIS 21 HA -0.00 0.19 0.92 -0.75 4.63 4.97 1r3bA5 HIS 21 HB2 0.03 -0.03 -0.02 -0.04 3.26 3.20 1r3bA5 HIS 21 HB3 -0.04 0.01 -0.09 -0.04 3.20 3.04 1r3bA5 HIS 21 HD2 0.04 0.28 0.04 -0.04 6.97 7.29 1r3bA5 HIS 21 HE1 0.12 -0.00 -0.02 -0.04 7.75 7.81 1r3bA5 HIS 22 H -0.63 0.24 0.10 -0.55 8.41 7.58 1r3bA5 HIS 22 HA -0.09 0.14 0.83 -0.75 4.63 4.77 1r3bA5 HIS 22 HB2 -0.06 0.02 -0.03 -0.04 3.26 3.15 1r3bA5 HIS 22 HB3 -0.04 0.05 -0.13 -0.04 3.20 3.03 1r3bA5 HIS 22 HD2 -0.06 0.01 -0.03 -0.04 6.97 6.84 1r3bA5 HIS 22 HE1 -0.05 0.03 0.00 -0.04 7.75 7.69 1r3bA5 HIS 23 H 0.02 0.25 0.09 -0.55 8.41 8.22 1r3bA5 HIS 23 HA -0.07 0.16 0.88 -0.75 4.63 4.86 1r3bA5 HIS 23 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 1r3bA5 HIS 23 HB3 -0.03 0.02 -0.04 -0.04 3.20 3.10 1r3bA5 HIS 23 HD2 -0.16 0.03 0.06 -0.04 6.97 6.86 1r3bA5 HIS 23 HE1 -0.19 0.00 -0.06 -0.04 7.75 7.46 1r3bA5 SER 24 H 0.08 0.24 0.09 -0.55 8.46 8.32 1r3bA5 SER 24 HA 0.06 0.13 0.95 -0.75 4.49 4.88 1r3bA5 SER 24 HB2 0.06 -0.04 0.04 -0.04 3.95 3.97 1r3bA5 SER 24 HB3 0.04 0.10 -0.01 -0.04 3.93 4.01 1r3bA5 SER 25 H 0.03 0.12 0.12 -0.55 8.46 8.19 1r3bA5 SER 25 HA 0.02 0.18 0.74 -0.75 4.49 4.68 1r3bA5 SER 25 HB2 0.02 -0.00 0.07 -0.04 3.95 3.99 1r3bA5 SER 25 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1r3bA5 GLY 26 H 0.01 0.22 0.16 -0.55 8.43 8.27 1r3bA5 GLY 26 HA2 0.02 0.05 0.45 -0.51 4.01 4.02 1r3bA5 GLY 26 HA3 0.02 0.09 0.30 -0.51 4.01 3.91 1r3bA5 LEU 27 H 0.02 0.25 0.14 -0.55 8.37 8.23 1r3bA5 LEU 27 HA 0.01 0.13 0.77 -0.75 4.35 4.50 1r3bA5 LEU 27 HB2 0.01 -0.06 -0.22 -0.04 1.64 1.33 1r3bA5 LEU 27 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1r3bA5 LEU 27 HG 0.01 0.01 0.06 -0.04 1.64 1.68 1r3bA5 LEU 27 HD13 0.01 0.03 0.02 -0.04 0.93 0.94 1r3bA5 LEU 27 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1r3bA5 VAL 28 H 0.02 0.16 0.11 -0.55 8.24 7.97 1r3bA5 VAL 28 HA 0.02 0.20 0.90 -0.75 4.13 4.50 1r3bA5 VAL 28 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 1r3bA5 VAL 28 HG13 0.03 0.03 -0.01 -0.04 0.97 0.98 1r3bA5 VAL 28 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.85 1r3bA5 PRO 29 HA 0.01 0.04 0.42 -0.51 4.44 4.41 1r3bA5 PRO 29 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 1r3bA5 PRO 29 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1r3bA5 PRO 29 HG2 0.02 0.03 0.03 -0.04 2.03 2.06 1r3bA5 PRO 29 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1r3bA5 PRO 29 HD2 0.02 0.06 0.27 -0.04 3.68 3.98 1r3bA5 PRO 29 HD3 0.02 0.24 0.21 -0.04 3.65 4.07 1r3bA5 ARG 30 H 0.01 0.17 0.20 -0.55 8.46 8.29 1r3bA5 ARG 30 HA 0.01 0.19 0.86 -0.75 4.34 4.64 1r3bA5 ARG 30 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 1r3bA5 ARG 30 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.71 1r3bA5 ARG 30 HG2 0.01 0.11 0.00 -0.04 1.67 1.75 1r3bA5 ARG 30 HG3 0.01 0.04 -0.13 -0.04 1.67 1.54 1r3bA5 ARG 30 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1r3bA5 ARG 30 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1r3bA5 GLY 31 H 0.01 0.16 0.01 -0.55 8.43 8.06 1r3bA5 GLY 31 HA2 0.00 -0.00 0.40 -0.51 4.01 3.90 1r3bA5 GLY 31 HA3 0.00 0.11 0.49 -0.51 4.01 4.10 1r3bA5 SER 32 H -0.00 0.22 0.18 -0.55 8.46 8.32 1r3bA5 SER 32 HA 0.01 0.19 0.82 -0.75 4.49 4.75 1r3bA5 SER 32 HB2 0.00 0.08 -0.01 -0.04 3.95 3.99 1r3bA5 SER 32 HB3 0.01 0.06 -0.01 -0.04 3.93 3.94 1r3bA5 ALA 33 H 0.00 0.22 0.18 -0.55 8.40 8.25 1r3bA5 ALA 33 HA -0.01 0.20 0.92 -0.75 4.34 4.70 1r3bA5 ALA 33 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.33 1r3bA5 THR 34 H -0.01 0.24 0.14 -0.55 8.28 8.10 1r3bA5 THR 34 HA -0.02 0.10 0.74 -0.75 4.39 4.45 1r3bA5 THR 34 HB -0.04 0.04 -0.20 -0.04 4.32 4.09 1r3bA5 THR 34 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 1r3bA5 LEU 35 H -0.02 0.12 0.12 -0.55 8.37 8.04 1r3bA5 LEU 35 HA -0.02 0.15 0.67 -0.75 4.35 4.40 1r3bA5 LEU 35 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1r3bA5 LEU 35 HB3 -0.01 0.00 0.02 -0.04 1.64 1.61 1r3bA5 LEU 35 HG -0.00 0.03 -0.02 -0.04 1.64 1.60 1r3bA5 LEU 35 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1r3bA5 LEU 35 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.69 1r3bA5 GLY 36 H -0.02 0.18 0.13 -0.55 8.43 8.18 1r3bA5 GLY 36 HA2 -0.04 0.14 0.88 -0.51 4.01 4.48 1r3bA5 GLY 36 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 1r3bA5 SER 37 H -0.04 0.13 0.09 -0.55 8.46 8.10 1r3bA5 SER 37 HA -0.01 0.18 0.78 -0.75 4.49 4.69 1r3bA5 SER 37 HB2 -0.04 0.02 0.04 -0.04 3.95 3.94 1r3bA5 SER 37 HB3 -0.01 -0.01 0.17 -0.04 3.93 4.04 1r3bA5 GLY 38 H 0.01 0.24 0.16 -0.55 8.43 8.28 1r3bA5 GLY 38 HA2 0.00 0.13 0.47 -0.51 4.01 4.10 1r3bA5 GLY 38 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 1r3bA5 ASN 39 H 0.02 0.13 0.08 -0.55 8.53 8.21 1r3bA5 ASN 39 HA 0.03 -0.05 0.43 -0.75 4.76 4.41 1r3bA5 ASN 39 HB2 0.05 0.29 0.06 -0.04 2.88 3.24 1r3bA5 ASN 39 HB3 0.05 -0.15 0.06 -0.04 2.79 2.71 1r3bA5 ASN 39 HD21 0.03 -0.06 -0.52 -0.04 7.03 6.44 1r3bA5 ASN 39 HD22 0.02 0.07 -0.09 -0.04 7.74 7.69 1r3bA5 LEU 40 H 0.02 0.10 0.12 -0.55 8.37 8.06 1r3bA5 LEU 40 HA 0.07 0.22 0.46 -0.75 4.35 4.35 1r3bA5 LEU 40 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 1r3bA5 LEU 40 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 1r3bA5 LEU 40 HG -0.15 0.03 -0.03 -0.04 1.64 1.44 1r3bA5 LEU 40 HD13 -0.29 0.02 -0.16 -0.04 0.93 0.46 1r3bA5 LEU 40 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.66 1r3bA5 ARG 41 H 0.02 0.06 0.06 -0.55 8.46 8.06 1r3bA5 ARG 41 HA 0.05 0.15 0.40 -0.75 4.34 4.19 1r3bA5 ARG 41 HB2 0.02 -0.08 0.13 -0.04 1.90 1.93 1r3bA5 ARG 41 HB3 0.02 0.09 -0.04 -0.04 1.80 1.84 1r3bA5 ARG 41 HG2 -0.01 0.07 0.02 -0.04 1.67 1.70 1r3bA5 ARG 41 HG3 -0.02 0.03 0.03 -0.04 1.67 1.66 1r3bA5 ARG 41 HD2 -0.02 -0.10 0.07 -0.04 3.22 3.14 1r3bA5 ARG 41 HD3 -0.00 0.01 0.05 -0.04 3.22 3.23 1r3bA5 GLN 42 H 0.07 -0.02 -0.25 -0.55 8.47 7.73 1r3bA5 GLN 42 HA 0.08 0.11 0.35 -0.75 4.36 4.15 1r3bA5 GLN 42 HB2 0.06 -0.08 0.07 -0.04 2.15 2.16 1r3bA5 GLN 42 HB3 0.10 0.11 -0.01 -0.04 2.02 2.17 1r3bA5 GLN 42 HG2 0.10 0.04 -0.04 -0.04 2.40 2.45 1r3bA5 GLN 42 HG3 0.11 0.10 0.14 -0.04 2.39 2.69 1r3bA5 GLN 42 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 1r3bA5 GLN 42 HE22 0.02 -0.01 0.00 -0.04 7.69 7.67 1r3bA5 ALA 43 H 0.20 0.11 -0.82 -0.55 8.40 7.33 1r3bA5 ALA 43 HA 0.41 0.08 0.53 -0.75 4.34 4.60 1r3bA5 ALA 43 HB3 0.12 0.01 0.09 -0.04 1.41 1.58 1r3bA5 VAL 44 H 0.33 0.34 -0.28 -0.55 8.24 8.08 1r3bA5 VAL 44 HA 0.56 0.07 0.62 -0.75 4.13 4.63 1r3bA5 VAL 44 HB 0.19 0.06 0.11 -0.04 2.12 2.43 1r3bA5 VAL 44 HG13 0.26 -0.02 -0.02 -0.04 0.97 1.15 1r3bA5 VAL 44 HG23 0.20 -0.03 -0.05 -0.04 0.95 1.03 1r3bA5 MET 45 H 0.26 0.33 -0.12 -0.55 8.47 8.39 1r3bA5 MET 45 HA 0.02 0.14 0.87 -0.75 4.52 4.80 1r3bA5 MET 45 HB2 0.03 -0.02 -0.15 -0.04 2.15 1.97 1r3bA5 MET 45 HB3 -0.06 -0.04 -0.06 -0.04 2.03 1.83 1r3bA5 MET 45 HG2 -0.16 -0.04 0.02 -0.04 2.63 2.41 1r3bA5 MET 45 HG3 -0.08 -0.03 -0.06 -0.04 2.56 2.35 1r3bA5 MET 45 HE3 -0.13 -0.02 -0.06 -0.04 2.10 1.85 1r3bA5 LEU 46 H -0.94 0.11 0.02 -0.55 8.37 7.02 1r3bA5 LEU 46 HA -2.01 0.06 0.32 -0.75 4.35 1.97 1r3bA5 LEU 46 HB2 -0.91 -0.02 0.10 -0.04 1.64 0.77 1r3bA5 LEU 46 HB3 -0.43 -0.01 0.08 -0.04 1.64 1.24 1r3bA5 LEU 46 HG -0.21 -0.08 -0.09 -0.04 1.64 1.23 1r3bA5 LEU 46 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1r3bA5 LEU 46 HD23 -0.09 0.01 -0.22 -0.04 0.89 0.55 1r3bA5 PRO 47 HA -0.10 0.04 0.43 -0.51 4.44 4.29 1r3bA5 PRO 47 HB2 0.01 -0.05 0.01 -0.04 2.28 2.20 1r3bA5 PRO 47 HB3 0.01 0.03 0.18 -0.04 2.02 2.20 1r3bA5 PRO 47 HG2 0.09 -0.10 0.10 -0.04 2.03 2.08 1r3bA5 PRO 47 HG3 0.19 0.07 0.09 -0.04 2.03 2.35 1r3bA5 PRO 47 HD2 -0.18 -0.08 0.22 -0.04 3.68 3.60 1r3bA5 PRO 47 HD3 -0.17 0.62 0.28 -0.04 3.65 4.34 1r3bA5 GLU 48 H -0.05 0.13 0.13 -0.55 8.60 8.26 1r3bA5 GLU 48 HA -0.04 0.01 0.40 -0.75 4.29 3.92 1r3bA5 GLU 48 HB2 -0.02 0.04 -0.43 -0.04 2.09 1.64 1r3bA5 GLU 48 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 1r3bA5 GLU 48 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.29 1r3bA5 GLU 48 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.32 1r3bA5 GLY 49 H -0.05 0.26 0.37 -0.55 8.43 8.46 1r3bA5 GLY 49 HA2 -0.09 0.10 0.20 -0.51 4.01 3.72 1r3bA5 GLY 49 HA3 -0.05 0.03 0.48 -0.51 4.01 3.96 1r3bA5 GLU 50 H -0.06 0.27 0.13 -0.55 8.60 8.39 1r3bA5 GLU 50 HA -0.02 0.05 0.47 -0.75 4.29 4.04 1r3bA5 GLU 50 HB2 0.03 0.09 0.13 -0.04 2.09 2.29 1r3bA5 GLU 50 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 1r3bA5 GLU 50 HG2 0.02 -0.04 0.06 -0.04 2.34 2.33 1r3bA5 GLU 50 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1r3bA5 ASP 51 H -0.03 0.07 0.17 -0.55 8.40 8.06 1r3bA5 ASP 51 HA -0.05 0.20 0.48 -0.75 4.63 4.50 1r3bA5 ASP 51 HB2 -0.07 0.11 0.15 -0.04 2.71 2.87 1r3bA5 ASP 51 HB3 -0.14 -0.14 0.04 -0.04 2.70 2.42 1r3bA5 LEU 52 H -0.06 0.20 0.18 -0.55 8.37 8.14 1r3bA5 LEU 52 HA 0.07 0.18 0.43 -0.75 4.35 4.28 1r3bA5 LEU 52 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 1r3bA5 LEU 52 HB3 -0.07 -0.10 0.20 -0.04 1.64 1.63 1r3bA5 LEU 52 HG 0.06 0.09 0.02 -0.04 1.64 1.77 1r3bA5 LEU 52 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 1r3bA5 LEU 52 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 1r3bA5 ASN 53 H -0.29 0.13 0.00 -0.55 8.53 7.83 1r3bA5 ASN 53 HA -0.56 0.10 0.31 -0.75 4.76 3.86 1r3bA5 ASN 53 HB2 -0.94 -0.03 0.06 -0.04 2.88 1.93 1r3bA5 ASN 53 HB3 -3.65 0.04 -0.02 -0.04 2.79 -0.88 1r3bA5 ASN 53 HD21 -0.33 0.02 0.05 -0.04 7.03 6.72 1r3bA5 ASN 53 HD22 -0.11 0.03 0.03 -0.04 7.74 7.64 1r3bA5 GLU 54 H -0.28 0.02 -0.80 -0.55 8.60 7.00 1r3bA5 GLU 54 HA -0.16 0.09 0.49 -0.75 4.29 3.96 1r3bA5 GLU 54 HB2 -0.09 -0.02 0.04 -0.04 2.09 1.98 1r3bA5 GLU 54 HB3 -0.05 0.11 0.08 -0.04 1.99 2.09 1r3bA5 GLU 54 HG2 0.06 0.01 -0.09 -0.04 2.34 2.28 1r3bA5 GLU 54 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 1r3bA5 TRP 55 H 0.13 0.54 0.00 -0.55 7.97 8.10 1r3bA5 TRP 55 HA -0.05 0.03 0.35 -0.75 4.62 4.19 1r3bA5 TRP 55 HB2 -0.04 0.05 0.09 -0.04 3.23 3.29 1r3bA5 TRP 55 HB3 -0.12 0.08 0.19 -0.04 3.23 3.34 1r3bA5 TRP 55 HD1 -0.59 -0.01 -0.06 -0.04 7.22 6.52 1r3bA5 TRP 55 HE1 0.09 0.12 -0.09 -0.04 10.20 10.28 1r3bA5 TRP 55 HE3 -0.01 -0.07 0.03 -0.04 7.59 7.50 1r3bA5 TRP 55 HZ2 0.21 0.05 -1.00 -0.04 7.44 6.65 1r3bA5 TRP 55 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.08 1r3bA5 TRP 55 HH2 0.07 0.08 -0.16 -0.04 7.19 7.13 1r3bA5 ILE 56 H -0.01 0.50 -0.22 -0.55 8.25 7.97 1r3bA5 ILE 56 HA -0.18 0.07 0.37 -0.75 4.18 3.68 1r3bA5 ILE 56 HB 0.14 0.07 0.06 -0.04 1.89 2.12 1r3bA5 ILE 56 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.41 1r3bA5 ILE 56 HG13 -0.05 0.02 0.02 -0.04 1.21 1.16 1r3bA5 ILE 56 HG23 0.20 -0.00 -0.09 -0.04 0.93 1.00 1r3bA5 ILE 56 HD13 -0.05 -0.01 -0.25 -0.04 0.88 0.53 1r3bA5 ALA 57 H -0.03 0.37 -0.18 -0.55 8.40 8.01 1r3bA5 ALA 57 HA 0.24 -0.00 0.42 -0.75 4.34 4.24 1r3bA5 ALA 57 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 1r3bA5 VAL 58 H -0.10 0.61 -0.30 -0.55 8.24 7.90 1r3bA5 VAL 58 HA -0.08 0.00 0.42 -0.75 4.13 3.72 1r3bA5 VAL 58 HB -0.26 0.20 0.16 -0.04 2.12 2.19 1r3bA5 VAL 58 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1r3bA5 VAL 58 HG23 0.09 -0.07 -0.12 -0.04 0.95 0.81 1r3bA5 ASN 59 H -0.51 0.61 -0.05 -0.55 8.53 8.02 1r3bA5 ASN 59 HA -0.44 0.05 0.55 -0.75 4.76 4.17 1r3bA5 ASN 59 HB2 -0.82 0.08 0.16 -0.04 2.88 2.25 1r3bA5 ASN 59 HB3 -1.49 -0.07 0.04 -0.04 2.79 1.23 1r3bA5 ASN 59 HD21 -1.44 0.41 0.19 -0.04 7.03 6.15 1r3bA5 ASN 59 HD22 -4.35 -0.01 -0.04 -0.04 7.74 3.29 1r3bA5 THR 60 H -0.23 0.63 -0.09 -0.55 8.28 8.05 1r3bA5 THR 60 HA -0.17 0.01 0.44 -0.75 4.39 3.91 1r3bA5 THR 60 HB -0.09 0.07 0.18 -0.04 4.32 4.44 1r3bA5 THR 60 HG23 -0.09 -0.02 -0.03 -0.04 1.22 1.04 1r3bA5 VAL 61 H -0.08 0.53 -0.07 -0.55 8.24 8.07 1r3bA5 VAL 61 HA 0.12 0.04 0.39 -0.75 4.13 3.93 1r3bA5 VAL 61 HB -0.03 0.07 0.06 -0.04 2.12 2.18 1r3bA5 VAL 61 HG13 0.05 -0.01 -0.00 -0.04 0.97 0.97 1r3bA5 VAL 61 HG23 -0.07 0.03 0.10 -0.04 0.95 0.97 1r3bA5 ASP 62 H -0.07 0.30 -0.47 -0.55 8.40 7.61 1r3bA5 ASP 62 HA -0.05 0.01 0.45 -0.75 4.63 4.28 1r3bA5 ASP 62 HB2 -0.14 0.12 0.32 -0.04 2.71 2.97 1r3bA5 ASP 62 HB3 -0.14 -0.05 -0.01 -0.04 2.70 2.46 1r3bA5 PHE 63 H 0.06 0.98 0.04 -0.55 8.34 8.87 1r3bA5 PHE 63 HA -0.26 -0.03 0.43 -0.75 4.62 4.00 1r3bA5 PHE 63 HB2 -0.33 0.27 0.25 -0.04 3.15 3.30 1r3bA5 PHE 63 HB3 -0.31 -0.05 -0.03 -0.04 3.06 2.62 1r3bA5 PHE 63 HD2 -0.99 0.04 0.03 -0.04 7.28 6.32 1r3bA5 PHE 63 HE2 -0.85 0.01 -0.33 -0.04 7.38 6.17 1r3bA5 PHE 63 HZ -0.46 0.10 -0.04 -0.04 7.32 6.88 1r3bA5 PHE 64 H 0.21 0.73 -0.03 -0.55 8.34 8.70 1r3bA5 PHE 64 HA 0.07 -0.04 0.31 -0.75 4.62 4.20 1r3bA5 PHE 64 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 1r3bA5 PHE 64 HB3 -0.02 0.17 0.11 -0.04 3.06 3.28 1r3bA5 PHE 64 HD2 -0.01 0.00 -0.04 -0.04 7.28 7.19 1r3bA5 PHE 64 HE2 -0.03 -0.03 -0.00 -0.04 7.38 7.28 1r3bA5 PHE 64 HZ -0.04 0.20 0.06 -0.04 7.32 7.50 1r3bA5 ASN 65 H -0.03 0.28 -0.75 -0.55 8.53 7.48 1r3bA5 ASN 65 HA -0.43 0.05 0.57 -0.75 4.76 4.20 1r3bA5 ASN 65 HB2 -0.06 0.41 0.25 -0.04 2.88 3.44 1r3bA5 ASN 65 HB3 -0.11 -0.05 0.06 -0.04 2.79 2.66 1r3bA5 ASN 65 HD21 -0.00 0.14 0.01 -0.04 7.03 7.14 1r3bA5 ASN 65 HD22 -0.02 -0.10 0.02 -0.04 7.74 7.60 1r3bA5 GLN 66 H -0.13 0.79 0.15 -0.55 8.47 8.73 1r3bA5 GLN 66 HA -0.12 0.01 0.42 -0.75 4.36 3.92 1r3bA5 GLN 66 HB2 -0.22 0.08 0.20 -0.04 2.15 2.16 1r3bA5 GLN 66 HB3 -0.13 -0.07 -0.01 -0.04 2.02 1.77 1r3bA5 GLN 66 HG2 -0.10 -0.05 0.01 -0.04 2.40 2.22 1r3bA5 GLN 66 HG3 -0.13 0.13 0.09 -0.04 2.39 2.43 1r3bA5 GLN 66 HE21 -0.05 -0.01 -0.13 -0.04 6.97 6.74 1r3bA5 GLN 66 HE22 -0.01 -0.01 -0.15 -0.04 7.69 7.48 1r3bA5 ILE 67 H -0.07 0.87 -0.02 -0.55 8.25 8.48 1r3bA5 ILE 67 HA 0.12 -0.03 0.36 -0.75 4.18 3.87 1r3bA5 ILE 67 HB 0.19 -0.04 -0.06 -0.04 1.89 1.94 1r3bA5 ILE 67 HG12 0.22 -0.09 -0.26 -0.04 1.49 1.32 1r3bA5 ILE 67 HG13 -0.03 -0.06 -0.04 -0.04 1.21 1.04 1r3bA5 ILE 67 HG23 0.32 -0.00 -0.02 -0.04 0.93 1.19 1r3bA5 ILE 67 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.79 1r3bA5 ASN 68 H -0.15 0.36 -0.48 -0.55 8.53 7.71 1r3bA5 ASN 68 HA -0.02 -0.01 0.45 -0.75 4.76 4.42 1r3bA5 ASN 68 HB2 -0.49 0.50 0.30 -0.04 2.88 3.15 1r3bA5 ASN 68 HB3 -0.24 -0.01 0.01 -0.04 2.79 2.51 1r3bA5 ASN 68 HD21 -0.10 0.00 -0.05 -0.04 7.03 6.84 1r3bA5 ASN 68 HD22 -0.01 -0.04 -0.01 -0.04 7.74 7.64 1r3bA5 MET 69 H -0.12 0.71 -0.08 -0.55 8.47 8.43 1r3bA5 MET 69 HA -0.08 0.01 0.37 -0.75 4.52 4.07 1r3bA5 MET 69 HB2 -0.11 0.21 0.16 -0.04 2.15 2.37 1r3bA5 MET 69 HB3 -0.13 -0.00 0.03 -0.04 2.03 1.88 1r3bA5 MET 69 HG2 -0.08 -0.04 -0.01 -0.04 2.63 2.46 1r3bA5 MET 69 HG3 -0.07 -0.05 0.07 -0.04 2.56 2.47 1r3bA5 MET 69 HE3 -0.06 -0.02 -0.03 -0.04 2.10 1.95 1r3bA5 LEU 70 H -0.05 0.47 -0.42 -0.55 8.37 7.82 1r3bA5 LEU 70 HA -0.12 0.03 0.46 -0.75 4.35 3.96 1r3bA5 LEU 70 HB2 0.09 0.19 0.16 -0.04 1.64 2.04 1r3bA5 LEU 70 HB3 0.09 -0.09 -0.05 -0.04 1.64 1.54 1r3bA5 LEU 70 HG -0.08 0.34 -0.00 -0.04 1.64 1.86 1r3bA5 LEU 70 HD13 0.11 -0.04 -0.09 -0.04 0.93 0.86 1r3bA5 LEU 70 HD23 -0.60 -0.03 -0.03 -0.04 0.89 0.19 1r3bA5 TYR 71 H 0.14 0.52 0.01 -0.55 8.29 8.41 1r3bA5 TYR 71 HA -0.01 -0.02 0.37 -0.75 4.56 4.15 1r3bA5 TYR 71 HB2 -0.02 -0.00 0.10 -0.04 3.06 3.10 1r3bA5 TYR 71 HB3 -0.03 0.15 0.12 -0.04 2.98 3.18 1r3bA5 TYR 71 HD2 -0.01 0.03 -0.05 -0.04 7.15 7.08 1r3bA5 TYR 71 HE2 0.16 0.00 -0.05 -0.04 6.85 6.93 1r3bA5 GLY 72 H -0.00 0.41 -0.66 -0.55 8.43 7.63 1r3bA5 GLY 72 HA2 -0.21 0.00 0.39 -0.51 4.01 3.69 1r3bA5 GLY 72 HA3 -0.08 0.11 0.25 -0.51 4.01 3.78 1r3bA5 THR 73 H -0.05 0.53 -0.26 -0.55 8.28 7.96 1r3bA5 THR 73 HA -0.03 0.10 0.61 -0.75 4.39 4.32 1r3bA5 THR 73 HB 0.08 -0.06 0.10 -0.04 4.32 4.40 1r3bA5 THR 73 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 1r3bA5 ILE 74 H -0.09 0.25 -0.23 -0.55 8.25 7.63 1r3bA5 ILE 74 HA 0.39 0.21 0.85 -0.75 4.18 4.87 1r3bA5 ILE 74 HB -0.03 0.01 -0.05 -0.04 1.89 1.78 1r3bA5 ILE 74 HG12 -0.19 -0.03 0.08 -0.04 1.49 1.30 1r3bA5 ILE 74 HG13 -0.26 0.01 -0.12 -0.04 1.21 0.80 1r3bA5 ILE 74 HG23 -0.10 0.07 -0.00 -0.04 0.93 0.85 1r3bA5 ILE 74 HD13 -0.78 0.01 -0.17 -0.04 0.88 -0.10 1r3bA5 THR 75 H -0.41 0.60 0.04 -0.55 8.28 7.97 1r3bA5 THR 75 HA -0.38 -0.03 0.38 -0.75 4.39 3.61 1r3bA5 THR 75 HB -1.42 0.12 0.09 -0.04 4.32 3.08 1r3bA5 THR 75 HG23 -0.23 -0.01 -0.04 -0.04 1.22 0.90 1r3bA5 GLU 76 H -0.13 0.14 -0.74 -0.55 8.60 7.33 1r3bA5 GLU 76 HA -0.09 0.07 0.37 -0.75 4.29 3.89 1r3bA5 GLU 76 HB2 -0.21 -0.02 0.04 -0.04 2.09 1.86 1r3bA5 GLU 76 HB3 -0.14 0.00 0.01 -0.04 1.99 1.82 1r3bA5 GLU 76 HG2 -0.16 0.12 -0.15 -0.04 2.34 2.10 1r3bA5 GLU 76 HG3 -0.53 0.01 -0.19 -0.04 2.34 1.59 1r3bA5 PHE 77 H 0.10 0.60 -0.35 -0.55 8.34 8.14 1r3bA5 PHE 77 HA 0.02 0.06 0.56 -0.75 4.62 4.50 1r3bA5 PHE 77 HB2 -0.08 0.19 0.16 -0.04 3.15 3.39 1r3bA5 PHE 77 HB3 0.06 -0.12 0.06 -0.04 3.06 3.02 1r3bA5 PHE 77 HD2 -0.05 0.01 0.13 -0.04 7.28 7.33 1r3bA5 PHE 77 HE2 -0.02 0.03 0.03 -0.04 7.38 7.37 1r3bA5 PHE 77 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1r3bA5 CYS 78 H 0.28 0.18 -0.28 -0.55 8.50 8.14 1r3bA5 CYS 78 HA 0.23 0.03 0.37 -0.75 4.58 4.46 1r3bA5 CYS 78 HB2 0.47 0.04 0.12 -0.04 2.97 3.57 1r3bA5 CYS 78 HB3 0.16 0.14 0.07 -0.04 2.97 3.29 1r3bA5 THR 79 H 0.07 0.02 0.09 -0.55 8.28 7.91 1r3bA5 THR 79 HA 0.04 0.31 0.84 -0.75 4.39 4.83 1r3bA5 THR 79 HB 0.04 -0.20 0.05 -0.04 4.32 4.17 1r3bA5 THR 79 HG23 0.03 0.02 0.12 -0.04 1.22 1.35 1r3bA5 GLU 80 H 0.03 0.09 0.14 -0.55 8.60 8.31 1r3bA5 GLU 80 HA 0.03 0.22 0.64 -0.75 4.29 4.42 1r3bA5 GLU 80 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 1r3bA5 GLU 80 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 1r3bA5 GLU 80 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1r3bA5 GLU 80 HG3 0.02 0.02 0.02 -0.04 2.34 2.35 1r3bA5 SER 81 H 0.02 0.05 0.11 -0.55 8.46 8.10 1r3bA5 SER 81 HA 0.02 0.10 0.50 -0.75 4.49 4.36 1r3bA5 SER 81 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 1r3bA5 SER 81 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1r3bA5 THR 82 H 0.03 0.05 -0.03 -0.55 8.28 7.78 1r3bA5 THR 82 HA 0.03 0.05 0.37 -0.75 4.39 4.09 1r3bA5 THR 82 HB 0.05 0.00 0.30 -0.04 4.32 4.63 1r3bA5 THR 82 HG23 0.01 0.01 0.00 -0.04 1.22 1.21 1r3bA5 CYS 83 H 0.04 0.62 0.53 -0.55 8.50 9.14 1r3bA5 CYS 83 HA 0.02 0.04 0.38 -0.75 4.58 4.27 1r3bA5 CYS 83 HB2 0.04 -0.06 0.11 -0.04 2.97 3.02 1r3bA5 CYS 83 HB3 0.06 0.27 0.01 -0.04 2.97 3.26 1r3bA5 SER 84 H -0.00 0.18 0.07 -0.55 8.46 8.16 1r3bA5 SER 84 HA -0.04 0.25 0.96 -0.75 4.49 4.91 1r3bA5 SER 84 HB2 -0.02 -0.05 -0.01 -0.04 3.95 3.83 1r3bA5 SER 84 HB3 -0.04 0.02 0.20 -0.04 3.93 4.07 1r3bA5 VAL 85 H -0.02 0.16 -0.21 -0.55 8.24 7.62 1r3bA5 VAL 85 HA -0.06 0.18 0.97 -0.75 4.13 4.46 1r3bA5 VAL 85 HB 0.02 0.01 0.06 -0.04 2.12 2.18 1r3bA5 VAL 85 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 1r3bA5 VAL 85 HG23 -0.01 -0.04 -0.11 -0.04 0.95 0.75 1r3bA5 MET 86 H -0.09 0.18 0.13 -0.55 8.47 8.14 1r3bA5 MET 86 HA -0.18 0.15 0.93 -0.75 4.52 4.66 1r3bA5 MET 86 HB2 -0.11 -0.03 0.27 -0.04 2.15 2.24 1r3bA5 MET 86 HB3 -0.27 0.12 0.15 -0.04 2.03 1.99 1r3bA5 MET 86 HG2 -1.15 -0.01 -0.01 -0.04 2.63 1.42 1r3bA5 MET 86 HG3 -0.49 -0.06 -0.32 -0.04 2.56 1.65 1r3bA5 MET 86 HE3 -0.28 -0.00 0.07 -0.04 2.10 1.85 1r3bA5 SER 87 H 0.12 0.31 0.13 -0.55 8.46 8.48 1r3bA5 SER 87 HA 0.12 -0.19 0.79 -0.75 4.49 4.45 1r3bA5 SER 87 HB2 0.10 0.15 -0.01 -0.04 3.95 4.14 1r3bA5 SER 87 HB3 0.12 0.03 0.10 -0.04 3.93 4.13 1r3bA5 ALA 88 H 0.05 0.10 -0.40 -0.55 8.40 7.61 1r3bA5 ALA 88 HA 0.11 0.08 0.40 -0.75 4.34 4.18 1r3bA5 ALA 88 HB3 0.14 0.01 -0.13 -0.04 1.41 1.39 1r3bA5 GLY 89 H 0.04 0.23 -0.07 -0.55 8.43 8.08 1r3bA5 GLY 89 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 1r3bA5 GLY 89 HA3 -0.03 0.24 0.89 -0.51 4.01 4.60 1r3bA5 PRO 90 HA -0.03 0.11 0.48 -0.51 4.44 4.49 1r3bA5 PRO 90 HB2 -0.08 0.03 -0.00 -0.04 2.28 2.18 1r3bA5 PRO 90 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1r3bA5 PRO 90 HG2 -0.24 -0.07 0.14 -0.04 2.03 1.82 1r3bA5 PRO 90 HG3 -0.15 0.07 0.10 -0.04 2.03 2.01 1r3bA5 PRO 90 HD2 -0.12 0.23 0.06 -0.04 3.68 3.81 1r3bA5 PRO 90 HD3 -0.08 0.14 0.18 -0.04 3.65 3.85 1r3bA5 ARG 91 H -0.12 0.13 -0.13 -0.55 8.46 7.79 1r3bA5 ARG 91 HA 0.04 0.17 0.53 -0.75 4.34 4.32 1r3bA5 ARG 91 HB2 0.01 -0.06 -0.13 -0.04 1.90 1.68 1r3bA5 ARG 91 HB3 0.27 0.01 -0.02 -0.04 1.80 2.01 1r3bA5 ARG 91 HG2 0.10 -0.04 -0.01 -0.04 1.67 1.68 1r3bA5 ARG 91 HG3 0.06 0.04 0.14 -0.04 1.67 1.87 1r3bA5 ARG 91 HD2 0.01 -0.03 -0.39 -0.04 3.22 2.77 1r3bA5 ARG 91 HD3 0.05 -0.07 -0.06 -0.04 3.22 3.10 1r3bA5 TYR 92 H -0.34 0.15 0.16 -0.55 8.29 7.71 1r3bA5 TYR 92 HA 0.03 0.20 1.08 -0.75 4.56 5.12 1r3bA5 TYR 92 HB2 0.09 0.13 0.14 -0.04 3.06 3.38 1r3bA5 TYR 92 HB3 0.03 0.01 -0.02 -0.04 2.98 2.96 1r3bA5 TYR 92 HD2 0.13 0.00 -0.12 -0.04 7.15 7.12 1r3bA5 TYR 92 HE2 0.07 0.01 -0.03 -0.04 6.85 6.86 1r3bA5 GLU 93 H 0.18 0.66 0.22 -0.55 8.60 9.12 1r3bA5 GLU 93 HA -0.24 0.11 0.55 -0.75 4.29 3.95 1r3bA5 GLU 93 HB2 -0.04 -0.17 -0.39 -0.04 2.09 1.46 1r3bA5 GLU 93 HB3 0.02 -0.00 -0.20 -0.04 1.99 1.76 1r3bA5 GLU 93 HG2 -0.06 0.07 0.04 -0.04 2.34 2.35 1r3bA5 GLU 93 HG3 -0.20 -0.04 0.13 -0.04 2.34 2.19 1r3bA5 TYR 94 H -0.44 0.32 0.17 -0.55 8.29 7.80 1r3bA5 TYR 94 HA -0.19 0.07 0.41 -0.75 4.56 4.10 1r3bA5 TYR 94 HB2 -0.27 -0.08 0.09 -0.04 3.06 2.76 1r3bA5 TYR 94 HB3 -0.16 0.17 0.07 -0.04 2.98 3.00 1r3bA5 TYR 94 HD2 0.07 0.05 -0.37 -0.04 7.15 6.87 1r3bA5 TYR 94 HE2 0.17 -0.00 -0.12 -0.04 6.85 6.86 1r3bA5 HIS 95 H -0.42 0.07 0.09 -0.55 8.41 7.60 1r3bA5 HIS 95 HA -0.67 0.01 0.30 -0.75 4.63 3.52 1r3bA5 HIS 95 HB2 -0.07 0.10 -0.51 -0.04 3.26 2.74 1r3bA5 HIS 95 HB3 -0.19 -0.04 -0.01 -0.04 3.20 2.92 1r3bA5 HIS 95 HD2 -0.17 -0.03 0.01 -0.04 6.97 6.74 1r3bA5 HIS 95 HE1 -0.06 0.00 -0.08 -0.04 7.75 7.57 1r3bA5 TRP 96 H -0.10 0.05 0.08 -0.55 7.97 7.45 1r3bA5 TRP 96 HA -0.63 0.26 0.91 -0.75 4.62 4.41 1r3bA5 TRP 96 HB2 -0.25 -0.08 0.14 -0.04 3.23 3.00 1r3bA5 TRP 96 HB3 -1.32 0.05 -0.00 -0.04 3.23 1.91 1r3bA5 TRP 96 HD1 -0.06 0.01 -0.04 -0.04 7.22 7.09 1r3bA5 TRP 96 HE1 -0.06 -0.02 -0.08 -0.04 10.20 10.00 1r3bA5 TRP 96 HE3 -1.01 0.04 0.05 -0.04 7.59 6.63 1r3bA5 TRP 96 HZ2 -0.10 -0.11 -0.40 -0.04 7.44 6.79 1r3bA5 TRP 96 HZ3 -0.31 0.00 -0.07 -0.04 7.13 6.70 1r3bA5 TRP 96 HH2 -0.36 -0.02 -0.12 -0.04 7.19 6.65 1r3bA5 ALA 97 H 0.14 0.15 0.19 -0.55 8.40 8.33 1r3bA5 ALA 97 HA 0.02 0.17 0.69 -0.75 4.34 4.47 1r3bA5 ALA 97 HB3 0.16 0.02 -0.11 -0.04 1.41 1.43 1r3bA5 ASP 98 H -0.01 0.21 0.08 -0.55 8.40 8.13 1r3bA5 ASP 98 HA -0.06 0.16 0.85 -0.75 4.63 4.83 1r3bA5 ASP 98 HB2 -0.04 0.00 0.18 -0.04 2.71 2.81 1r3bA5 ASP 98 HB3 -0.04 0.01 0.09 -0.04 2.70 2.72 1r3bA5 GLY 99 H 0.01 0.21 0.01 -0.55 8.43 8.11 1r3bA5 GLY 99 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 1r3bA5 GLY 99 HA3 0.02 0.11 0.38 -0.51 4.01 4.02 1r3bA5 THR 100 H 0.01 0.16 0.12 -0.55 8.28 8.01 1r3bA5 THR 100 HA 0.02 0.03 0.31 -0.75 4.39 3.99 1r3bA5 THR 100 HB 0.03 0.16 0.20 -0.04 4.32 4.66 1r3bA5 THR 100 HG23 0.02 -0.01 0.08 -0.04 1.22 1.27 1r3bA5 ASN 101 H 0.02 -0.00 -0.21 -0.55 8.53 7.79 1r3bA5 ASN 101 HA 0.07 0.14 0.95 -0.75 4.76 5.16 1r3bA5 ASN 101 HB2 0.08 0.03 -0.14 -0.04 2.88 2.81 1r3bA5 ASN 101 HB3 0.09 0.03 0.13 -0.04 2.79 3.01 1r3bA5 ASN 101 HD21 0.10 0.10 -0.11 -0.04 7.03 7.09 1r3bA5 ASN 101 HD22 0.15 -0.03 -0.02 -0.04 7.74 7.81 1r3bA5 ILE 102 H 0.06 0.13 0.05 -0.55 8.25 7.93 1r3bA5 ILE 102 HA 0.05 -0.02 0.37 -0.75 4.18 3.82 1r3bA5 ILE 102 HB 0.10 0.21 0.03 -0.04 1.89 2.19 1r3bA5 ILE 102 HG12 0.03 0.03 -0.05 -0.04 1.49 1.46 1r3bA5 ILE 102 HG13 0.08 -0.03 -0.06 -0.04 1.21 1.15 1r3bA5 ILE 102 HG23 0.04 -0.04 -0.02 -0.04 0.93 0.87 1r3bA5 ILE 102 HD13 0.15 -0.03 -0.22 -0.04 0.88 0.74 1r3bA5 LYS 103 H 0.03 0.02 0.15 -0.55 8.42 8.07 1r3bA5 LYS 103 HA 0.01 0.22 0.83 -0.75 4.32 4.62 1r3bA5 LYS 103 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 1r3bA5 LYS 103 HB3 0.01 0.04 -0.13 -0.04 1.79 1.66 1r3bA5 LYS 103 HG2 0.02 -0.14 0.14 -0.04 1.46 1.44 1r3bA5 LYS 103 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 1r3bA5 LYS 103 HD2 0.01 0.02 -0.03 -0.04 1.69 1.66 1r3bA5 LYS 103 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1r3bA5 LYS 103 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1r3bA5 LYS 103 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 1r3bA5 LYS 104 H 0.02 -0.04 0.19 -0.55 8.42 8.03 1r3bA5 LYS 104 HA 0.00 0.23 0.87 -0.75 4.32 4.67 1r3bA5 LYS 104 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 1r3bA5 LYS 104 HB3 -0.00 0.12 0.08 -0.04 1.79 1.95 1r3bA5 LYS 104 HG2 0.00 0.06 -0.03 -0.04 1.46 1.45 1r3bA5 LYS 104 HG3 0.01 -0.11 -0.06 -0.04 1.46 1.26 1r3bA5 LYS 104 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1r3bA5 LYS 104 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 1r3bA5 LYS 104 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1r3bA5 LYS 104 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1r3bA5 PRO 105 HA -0.05 0.05 0.43 -0.51 4.44 4.36 1r3bA5 PRO 105 HB2 -0.06 0.04 -0.05 -0.04 2.28 2.16 1r3bA5 PRO 105 HB3 -0.05 0.03 0.08 -0.04 2.02 2.05 1r3bA5 PRO 105 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 1r3bA5 PRO 105 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1r3bA5 PRO 105 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 1r3bA5 PRO 105 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 1r3bA5 ILE 106 H -0.11 0.19 0.20 -0.55 8.25 7.99 1r3bA5 ILE 106 HA -0.03 0.15 0.81 -0.75 4.18 4.36 1r3bA5 ILE 106 HB 0.01 0.06 0.04 -0.04 1.89 1.96 1r3bA5 ILE 106 HG12 -0.10 0.00 -0.04 -0.04 1.49 1.31 1r3bA5 ILE 106 HG13 -0.14 -0.09 0.10 -0.04 1.21 1.04 1r3bA5 ILE 106 HG23 -0.00 0.07 -0.14 -0.04 0.93 0.81 1r3bA5 ILE 106 HD13 -0.15 0.00 -0.29 -0.04 0.88 0.41 1r3bA5 LYS 107 H -0.00 0.14 0.15 -0.55 8.42 8.15 1r3bA5 LYS 107 HA -0.05 0.16 0.77 -0.75 4.32 4.45 1r3bA5 LYS 107 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.85 1r3bA5 LYS 107 HB3 -0.02 0.02 0.04 -0.04 1.79 1.78 1r3bA5 LYS 107 HG2 0.02 -0.03 0.14 -0.04 1.46 1.54 1r3bA5 LYS 107 HG3 0.02 -0.01 -0.11 -0.04 1.46 1.32 1r3bA5 LYS 107 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 1r3bA5 LYS 107 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1r3bA5 LYS 107 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1r3bA5 LYS 107 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1r3bA5 CYS 108 H -0.01 0.24 0.13 -0.55 8.50 8.31 1r3bA5 CYS 108 HA 0.12 0.03 0.59 -0.75 4.58 4.57 1r3bA5 CYS 108 HB2 0.39 -0.04 -0.12 -0.04 2.97 3.15 1r3bA5 CYS 108 HB3 0.34 0.12 -0.28 -0.04 2.97 3.11 1r3bA5 SER 109 H 0.07 0.08 0.13 -0.55 8.46 8.19 1r3bA5 SER 109 HA 0.02 0.24 0.78 -0.75 4.49 4.77 1r3bA5 SER 109 HB2 0.05 -0.02 0.22 -0.04 3.95 4.16 1r3bA5 SER 109 HB3 0.03 0.23 0.37 -0.04 3.93 4.52 1r3bA5 ALA 110 H 0.05 0.39 0.38 -0.55 8.40 8.67 1r3bA5 ALA 110 HA 0.11 0.08 0.50 -0.75 4.34 4.27 1r3bA5 ALA 110 HB3 0.07 0.03 0.16 -0.04 1.41 1.62 1r3bA5 PRO 111 HA 0.14 0.09 0.38 -0.51 4.44 4.53 1r3bA5 PRO 111 HB2 0.05 0.01 -0.04 -0.04 2.28 2.26 1r3bA5 PRO 111 HB3 0.08 0.13 0.11 -0.04 2.02 2.30 1r3bA5 PRO 111 HG2 0.05 -0.11 0.10 -0.04 2.03 2.03 1r3bA5 PRO 111 HG3 0.05 0.26 0.20 -0.04 2.03 2.50 1r3bA5 PRO 111 HD2 0.06 -0.03 0.23 -0.04 3.68 3.90 1r3bA5 PRO 111 HD3 0.07 0.14 0.10 -0.04 3.65 3.92 1r3bA5 LYS 112 H 0.07 0.07 -0.56 -0.55 8.42 7.45 1r3bA5 LYS 112 HA -0.07 0.15 0.58 -0.75 4.32 4.23 1r3bA5 LYS 112 HB2 0.06 -0.11 0.11 -0.04 1.87 1.88 1r3bA5 LYS 112 HB3 0.12 0.03 0.00 -0.04 1.79 1.91 1r3bA5 LYS 112 HG2 -0.07 0.04 0.04 -0.04 1.46 1.44 1r3bA5 LYS 112 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1r3bA5 LYS 112 HD2 0.15 0.10 0.07 -0.04 1.69 1.97 1r3bA5 LYS 112 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1r3bA5 LYS 112 HE2 -0.21 -0.02 0.01 -0.04 2.99 2.73 1r3bA5 LYS 112 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1r3bA5 TYR 113 H 0.22 0.77 -0.06 -0.55 8.29 8.67 1r3bA5 TYR 113 HA 0.35 -0.01 0.40 -0.75 4.56 4.54 1r3bA5 TYR 113 HB2 0.08 0.19 0.01 -0.04 3.06 3.30 1r3bA5 TYR 113 HB3 0.05 0.03 0.11 -0.04 2.98 3.12 1r3bA5 TYR 113 HD2 0.07 0.00 -0.04 -0.04 7.15 7.14 1r3bA5 TYR 113 HE2 -0.16 -0.03 -0.05 -0.04 6.85 6.57 1r3bA5 ILE 114 H 0.13 0.70 -0.09 -0.55 8.25 8.44 1r3bA5 ILE 114 HA -0.05 0.02 0.35 -0.75 4.18 3.75 1r3bA5 ILE 114 HB 0.06 0.17 0.11 -0.04 1.89 2.18 1r3bA5 ILE 114 HG12 -0.17 0.00 -0.04 -0.04 1.49 1.24 1r3bA5 ILE 114 HG13 -0.15 -0.04 0.07 -0.04 1.21 1.05 1r3bA5 ILE 114 HG23 0.20 0.02 -0.11 -0.04 0.93 1.00 1r3bA5 ILE 114 HD13 -0.37 -0.00 -0.00 -0.04 0.88 0.46 1r3bA5 ASP 115 H 0.01 0.27 -0.54 -0.55 8.40 7.59 1r3bA5 ASP 115 HA 0.03 0.03 0.39 -0.75 4.63 4.33 1r3bA5 ASP 115 HB2 -0.07 0.19 0.18 -0.04 2.71 2.97 1r3bA5 ASP 115 HB3 -0.26 0.06 0.06 -0.04 2.70 2.51 1r3bA5 TYR 116 H -0.02 0.44 -0.19 -0.55 8.29 7.97 1r3bA5 TYR 116 HA 0.18 -0.01 0.42 -0.75 4.56 4.40 1r3bA5 TYR 116 HB2 0.18 0.20 0.18 -0.04 3.06 3.58 1r3bA5 TYR 116 HB3 0.62 -0.06 -0.01 -0.04 2.98 3.48 1r3bA5 TYR 116 HD2 0.23 -0.04 -0.04 -0.04 7.15 7.27 1r3bA5 TYR 116 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.83 1r3bA5 LEU 117 H 0.12 0.57 -0.21 -0.55 8.37 8.31 1r3bA5 LEU 117 HA -0.19 0.01 0.35 -0.75 4.35 3.77 1r3bA5 LEU 117 HB2 -0.05 0.05 0.05 -0.04 1.64 1.65 1r3bA5 LEU 117 HB3 0.00 0.13 0.07 -0.04 1.64 1.80 1r3bA5 LEU 117 HG 0.05 -0.05 -0.15 -0.04 1.64 1.44 1r3bA5 LEU 117 HD13 0.15 -0.01 -0.03 -0.04 0.93 1.00 1r3bA5 LEU 117 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 1r3bA5 MET 118 H 0.07 0.51 -0.21 -0.55 8.47 8.29 1r3bA5 MET 118 HA 0.30 0.03 0.46 -0.75 4.52 4.56 1r3bA5 MET 118 HB2 0.10 0.09 0.09 -0.04 2.15 2.38 1r3bA5 MET 118 HB3 0.15 -0.04 0.06 -0.04 2.03 2.15 1r3bA5 MET 118 HG2 0.07 -0.06 0.02 -0.04 2.63 2.61 1r3bA5 MET 118 HG3 0.06 0.10 0.10 -0.04 2.56 2.79 1r3bA5 MET 118 HE3 0.22 -0.02 -0.06 -0.04 2.10 2.20 1r3bA5 THR 119 H 0.09 0.58 -0.17 -0.55 8.28 8.23 1r3bA5 THR 119 HA 0.08 0.02 0.42 -0.75 4.39 4.15 1r3bA5 THR 119 HB 0.18 0.09 0.26 -0.04 4.32 4.81 1r3bA5 THR 119 HG23 0.13 -0.02 -0.13 -0.04 1.22 1.17 1r3bA5 TRP 120 H -0.04 0.73 0.00 -0.55 7.97 8.11 1r3bA5 TRP 120 HA -0.35 -0.01 0.35 -0.75 4.62 3.85 1r3bA5 TRP 120 HB2 -1.50 -0.00 0.09 -0.04 3.23 1.77 1r3bA5 TRP 120 HB3 -1.22 0.13 0.07 -0.04 3.23 2.17 1r3bA5 TRP 120 HD1 -0.36 -0.03 0.00 -0.04 7.22 6.80 1r3bA5 TRP 120 HE1 -0.08 -0.01 -0.08 -0.04 10.20 9.99 1r3bA5 TRP 120 HE3 -0.61 0.08 -0.10 -0.04 7.59 6.91 1r3bA5 TRP 120 HZ2 -0.07 0.00 -0.06 -0.04 7.44 7.27 1r3bA5 TRP 120 HZ3 -0.16 -0.01 -0.13 -0.04 7.13 6.78 1r3bA5 TRP 120 HH2 -0.08 -0.00 -0.06 -0.04 7.19 7.00 1r3bA5 VAL 121 H -0.18 0.35 -0.54 -0.55 8.24 7.32 1r3bA5 VAL 121 HA -0.76 0.03 0.50 -0.75 4.13 3.14 1r3bA5 VAL 121 HB -0.63 0.14 0.11 -0.04 2.12 1.70 1r3bA5 VAL 121 HG13 -1.24 -0.04 -0.01 -0.04 0.97 -0.36 1r3bA5 VAL 121 HG23 -0.06 -0.04 0.05 -0.04 0.95 0.86 1r3bA5 GLN 122 H -0.15 0.56 -0.09 -0.55 8.47 8.24 1r3bA5 GLN 122 HA -0.06 0.01 0.53 -0.75 4.36 4.09 1r3bA5 GLN 122 HB2 0.42 0.07 0.12 -0.04 2.15 2.73 1r3bA5 GLN 122 HB3 0.08 0.06 0.14 -0.04 2.02 2.26 1r3bA5 GLN 122 HG2 0.09 -0.01 -0.02 -0.04 2.40 2.41 1r3bA5 GLN 122 HG3 0.09 -0.06 0.05 -0.04 2.39 2.42 1r3bA5 GLN 122 HE21 0.16 -0.03 0.02 -0.04 6.97 7.08 1r3bA5 GLN 122 HE22 0.15 -0.01 0.01 -0.04 7.69 7.80 1r3bA5 ASP 123 H -0.20 0.64 -0.16 -0.55 8.40 8.13 1r3bA5 ASP 123 HA -0.08 0.04 0.37 -0.75 4.63 4.21 1r3bA5 ASP 123 HB2 -0.10 0.09 0.03 -0.04 2.71 2.69 1r3bA5 ASP 123 HB3 -0.26 0.08 -0.01 -0.04 2.70 2.47 1r3bA5 GLN 124 H -0.43 0.33 -0.41 -0.55 8.47 7.41 1r3bA5 GLN 124 HA -0.35 0.10 0.52 -0.75 4.36 3.88 1r3bA5 GLN 124 HB2 -0.54 0.12 0.11 -0.04 2.15 1.80 1r3bA5 GLN 124 HB3 -0.86 -0.03 -0.02 -0.04 2.02 1.08 1r3bA5 GLN 124 HG2 -0.73 -0.07 -0.00 -0.04 2.40 1.56 1r3bA5 GLN 124 HG3 -1.17 0.34 0.14 -0.04 2.39 1.67 1r3bA5 GLN 124 HE21 -0.91 -0.02 -0.03 -0.04 6.97 5.97 1r3bA5 GLN 124 HE22 -0.56 -0.01 -0.02 -0.04 7.69 7.07 1r3bA5 LEU 125 H -0.13 0.34 -0.17 -0.55 8.37 7.87 1r3bA5 LEU 125 HA 0.26 0.02 0.34 -0.75 4.35 4.22 1r3bA5 LEU 125 HB2 0.03 0.08 -0.00 -0.04 1.64 1.70 1r3bA5 LEU 125 HB3 0.01 -0.07 0.11 -0.04 1.64 1.65 1r3bA5 LEU 125 HG -0.20 0.27 0.25 -0.04 1.64 1.92 1r3bA5 LEU 125 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1r3bA5 LEU 125 HD23 -0.09 -0.04 -0.03 -0.04 0.89 0.68 1r3bA5 ASP 126 H -0.02 0.14 -0.96 -0.55 8.40 7.01 1r3bA5 ASP 126 HA 0.02 0.13 0.80 -0.75 4.63 4.83 1r3bA5 ASP 126 HB2 -0.00 0.15 0.01 -0.04 2.71 2.83 1r3bA5 ASP 126 HB3 -0.01 -0.00 0.01 -0.04 2.70 2.66 1r3bA5 ASP 127 H -0.01 0.34 -0.36 -0.55 8.40 7.83 1r3bA5 ASP 127 HA -0.02 0.11 1.02 -0.75 4.63 4.98 1r3bA5 ASP 127 HB2 -0.15 0.07 0.25 -0.04 2.71 2.83 1r3bA5 ASP 127 HB3 -0.09 -0.17 0.11 -0.04 2.70 2.52 1r3bA5 GLU 128 H 0.02 0.26 -0.03 -0.55 8.60 8.30 1r3bA5 GLU 128 HA 0.12 0.07 0.35 -0.75 4.29 4.08 1r3bA5 GLU 128 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1r3bA5 GLU 128 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 1r3bA5 GLU 128 HG2 0.01 -0.05 -0.08 -0.04 2.34 2.18 1r3bA5 GLU 128 HG3 0.03 0.25 0.08 -0.04 2.34 2.66 1r3bA5 THR 129 H -0.03 0.02 -0.52 -0.55 8.28 7.20 1r3bA5 THR 129 HA -0.03 0.06 0.31 -0.75 4.39 3.98 1r3bA5 THR 129 HB -0.03 0.01 0.04 -0.04 4.32 4.29 1r3bA5 THR 129 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.17 1r3bA5 LEU 130 H -0.13 0.35 -0.47 -0.55 8.37 7.57 1r3bA5 LEU 130 HA -0.13 0.16 0.86 -0.75 4.35 4.48 1r3bA5 LEU 130 HB2 -0.33 -0.06 0.08 -0.04 1.64 1.29 1r3bA5 LEU 130 HB3 -0.20 -0.04 -0.05 -0.04 1.64 1.31 1r3bA5 LEU 130 HG -0.35 0.37 0.13 -0.04 1.64 1.74 1r3bA5 LEU 130 HD13 -1.16 0.00 -0.22 -0.04 0.93 -0.48 1r3bA5 LEU 130 HD23 -0.38 -0.03 -0.02 -0.04 0.89 0.42 1r3bA5 PHE 131 H -0.02 0.19 -0.12 -0.55 8.34 7.84 1r3bA5 PHE 131 HA -0.07 0.11 0.87 -0.75 4.62 4.77 1r3bA5 PHE 131 HB2 -0.07 0.02 0.01 -0.04 3.15 3.07 1r3bA5 PHE 131 HB3 -0.06 -0.08 -0.12 -0.04 3.06 2.76 1r3bA5 PHE 131 HD2 0.01 0.09 -0.04 -0.04 7.28 7.30 1r3bA5 PHE 131 HE2 -0.38 -0.06 -0.32 -0.04 7.38 6.58 1r3bA5 PHE 131 HZ -0.30 -0.02 -0.09 -0.04 7.32 6.86 1r3bA5 PRO 132 HA -0.11 0.13 0.32 -0.51 4.44 4.27 1r3bA5 PRO 132 HB2 -0.57 -0.06 0.10 -0.04 2.28 1.71 1r3bA5 PRO 132 HB3 -0.33 0.06 -0.17 -0.04 2.02 1.54 1r3bA5 PRO 132 HG2 -2.05 -0.07 0.15 -0.04 2.03 0.02 1r3bA5 PRO 132 HG3 -1.50 -0.03 0.15 -0.04 2.03 0.61 1r3bA5 PRO 132 HD2 0.20 0.12 0.19 -0.04 3.68 4.15 1r3bA5 PRO 132 HD3 0.08 0.14 0.20 -0.04 3.65 4.03 1r3bA5 SER 133 H -0.50 0.06 0.06 -0.55 8.46 7.54 1r3bA5 SER 133 HA 0.07 -0.06 0.28 -0.75 4.49 4.03 1r3bA5 SER 133 HB2 -0.02 0.22 -0.11 -0.04 3.95 4.00 1r3bA5 SER 133 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 1r3bA5 LYS 134 H -0.01 0.05 -0.51 -0.55 8.42 7.39 1r3bA5 LYS 134 HA 0.02 0.02 0.45 -0.75 4.32 4.06 1r3bA5 LYS 134 HB2 -0.00 0.20 -0.19 -0.04 1.87 1.84 1r3bA5 LYS 134 HB3 -0.01 0.05 -0.11 -0.04 1.79 1.68 1r3bA5 LYS 134 HG2 0.01 0.09 0.10 -0.04 1.46 1.61 1r3bA5 LYS 134 HG3 0.01 -0.07 0.17 -0.04 1.46 1.53 1r3bA5 LYS 134 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 1r3bA5 LYS 134 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1r3bA5 LYS 134 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 1r3bA5 LYS 134 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1r3bA5 ILE 135 H 0.01 0.13 0.13 -0.55 8.25 7.97 1r3bA5 ILE 135 HA 0.03 0.07 0.50 -0.75 4.18 4.02 1r3bA5 ILE 135 HB 0.02 -0.00 0.11 -0.04 1.89 1.97 1r3bA5 ILE 135 HG12 0.01 0.05 -0.08 -0.04 1.49 1.42 1r3bA5 ILE 135 HG13 0.02 -0.09 0.13 -0.04 1.21 1.23 1r3bA5 ILE 135 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 1r3bA5 ILE 135 HD13 0.01 0.01 0.02 -0.04 0.88 0.87 1r3bA5 GLY 136 H 0.02 0.12 0.10 -0.55 8.43 8.12 1r3bA5 GLY 136 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1r3bA5 GLY 136 HA3 0.01 0.17 0.71 -0.51 4.01 4.39 1r3bA5 VAL 137 H 0.00 0.33 -0.42 -0.55 8.24 7.60 1r3bA5 VAL 137 HA 0.00 0.08 0.37 -0.75 4.13 3.83 1r3bA5 VAL 137 HB -0.03 0.02 -0.07 -0.04 2.12 2.00 1r3bA5 VAL 137 HG13 -0.01 0.04 -0.04 -0.04 0.97 0.91 1r3bA5 VAL 137 HG23 -0.04 0.02 -0.13 -0.04 0.95 0.76 1r3bA5 PRO 138 HA 0.06 0.11 0.58 -0.51 4.44 4.69 1r3bA5 PRO 138 HB2 0.06 -0.18 0.05 -0.04 2.28 2.17 1r3bA5 PRO 138 HB3 0.04 0.14 0.11 -0.04 2.02 2.27 1r3bA5 PRO 138 HG2 0.03 -0.15 0.25 -0.04 2.03 2.13 1r3bA5 PRO 138 HG3 0.02 0.12 0.12 -0.04 2.03 2.26 1r3bA5 PRO 138 HD2 0.00 0.13 0.19 -0.04 3.68 3.97 1r3bA5 PRO 138 HD3 0.01 0.21 0.22 -0.04 3.65 4.06 1r3bA5 PHE 139 H 0.18 0.25 0.23 -0.55 8.34 8.45 1r3bA5 PHE 139 HA 0.06 0.11 0.74 -0.75 4.62 4.77 1r3bA5 PHE 139 HB2 -0.05 0.10 0.15 -0.04 3.15 3.31 1r3bA5 PHE 139 HB3 -0.07 0.02 0.09 -0.04 3.06 3.06 1r3bA5 PHE 139 HD2 -0.24 0.01 0.05 -0.04 7.28 7.05 1r3bA5 PHE 139 HE2 -1.78 0.05 0.03 -0.04 7.38 5.64 1r3bA5 PHE 139 HZ -0.63 0.09 -0.04 -0.04 7.32 6.71 1r3bA5 PRO 140 HA 0.16 0.14 0.51 -0.51 4.44 4.75 1r3bA5 PRO 140 HB2 0.06 0.10 0.22 -0.04 2.28 2.63 1r3bA5 PRO 140 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 1r3bA5 PRO 140 HG2 0.07 0.09 -0.00 -0.04 2.03 2.15 1r3bA5 PRO 140 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 1r3bA5 PRO 140 HD2 0.12 0.02 0.14 -0.04 3.68 3.92 1r3bA5 PRO 140 HD3 0.15 0.11 0.24 -0.04 3.65 4.11 1r3bA5 LYS 141 H 0.17 0.07 -0.99 -0.55 8.42 7.11 1r3bA5 LYS 141 HA 0.07 0.22 0.67 -0.75 4.32 4.52 1r3bA5 LYS 141 HB2 0.07 -0.12 -0.06 -0.04 1.87 1.71 1r3bA5 LYS 141 HB3 0.05 0.07 -0.03 -0.04 1.79 1.84 1r3bA5 LYS 141 HG2 0.04 0.04 0.05 -0.04 1.46 1.55 1r3bA5 LYS 141 HG3 0.06 0.17 -0.38 -0.04 1.46 1.27 1r3bA5 LYS 141 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 1r3bA5 LYS 141 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1r3bA5 LYS 141 HE2 0.04 0.04 -0.04 -0.04 2.99 2.98 1r3bA5 LYS 141 HE3 0.06 -0.15 -0.17 -0.04 2.99 2.69 1r3bA5 ASN 142 H 0.08 0.22 0.05 -0.55 8.53 8.33 1r3bA5 ASN 142 HA 0.03 0.12 0.56 -0.75 4.76 4.72 1r3bA5 ASN 142 HB2 0.04 0.24 0.31 -0.04 2.88 3.42 1r3bA5 ASN 142 HB3 0.01 0.12 0.05 -0.04 2.79 2.94 1r3bA5 ASN 142 HD21 -0.01 0.08 0.04 -0.04 7.03 7.10 1r3bA5 ASN 142 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 1r3bA5 PHE 143 H 0.19 0.30 0.20 -0.55 8.34 8.48 1r3bA5 PHE 143 HA 0.08 0.15 0.44 -0.75 4.62 4.54 1r3bA5 PHE 143 HB2 -0.23 0.02 0.25 -0.04 3.15 3.15 1r3bA5 PHE 143 HB3 0.13 0.22 0.36 -0.04 3.06 3.73 1r3bA5 PHE 143 HD2 0.08 0.03 -0.09 -0.04 7.28 7.26 1r3bA5 PHE 143 HE2 -0.22 -0.00 -0.03 -0.04 7.38 7.09 1r3bA5 PHE 143 HZ -0.04 -0.04 -0.17 -0.04 7.32 7.03 1r3bA5 MET 144 H 0.31 0.09 -0.36 -0.55 8.47 7.97 1r3bA5 MET 144 HA 0.13 0.06 0.38 -0.75 4.52 4.33 1r3bA5 MET 144 HB2 0.17 -0.10 -0.15 -0.04 2.15 2.04 1r3bA5 MET 144 HB3 0.08 0.10 -0.12 -0.04 2.03 2.05 1r3bA5 MET 144 HG2 0.10 0.06 -0.04 -0.04 2.63 2.72 1r3bA5 MET 144 HG3 0.12 0.01 0.01 -0.04 2.56 2.66 1r3bA5 MET 144 HE3 0.07 0.00 -0.02 -0.04 2.10 2.11 1r3bA5 SER 145 H 0.05 0.41 -0.18 -0.55 8.46 8.20 1r3bA5 SER 145 HA 0.00 0.02 0.43 -0.75 4.49 4.19 1r3bA5 SER 145 HB2 0.02 0.25 0.24 -0.04 3.95 4.42 1r3bA5 SER 145 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1r3bA5 VAL 146 H -0.04 0.86 0.00 -0.55 8.24 8.52 1r3bA5 VAL 146 HA -0.07 0.02 0.42 -0.75 4.13 3.75 1r3bA5 VAL 146 HB -0.16 0.01 0.09 -0.04 2.12 2.01 1r3bA5 VAL 146 HG13 -0.36 0.00 -0.05 -0.04 0.97 0.53 1r3bA5 VAL 146 HG23 -0.07 -0.06 0.04 -0.04 0.95 0.82 1r3bA5 ALA 147 H -0.21 0.50 -0.37 -0.55 8.40 7.78 1r3bA5 ALA 147 HA -0.22 0.01 0.50 -0.75 4.34 3.87 1r3bA5 ALA 147 HB3 -0.52 -0.01 0.13 -0.04 1.41 0.98 1r3bA5 LYS 148 H -0.08 0.68 -0.01 -0.55 8.42 8.46 1r3bA5 LYS 148 HA -0.02 -0.05 0.34 -0.75 4.32 3.85 1r3bA5 LYS 148 HB2 -0.02 0.17 0.17 -0.04 1.87 2.15 1r3bA5 LYS 148 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 1r3bA5 LYS 148 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.37 1r3bA5 LYS 148 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1r3bA5 LYS 148 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 1r3bA5 LYS 148 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1r3bA5 LYS 148 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1r3bA5 LYS 148 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1r3bA5 THR 149 H -0.03 0.26 -0.84 -0.55 8.28 7.12 1r3bA5 THR 149 HA 0.07 0.02 0.39 -0.75 4.39 4.12 1r3bA5 THR 149 HB 0.05 0.20 0.16 -0.04 4.32 4.69 1r3bA5 THR 149 HG23 0.32 -0.02 -0.04 -0.04 1.22 1.44 1r3bA5 ILE 150 H -0.04 0.40 -0.03 -0.55 8.25 8.03 1r3bA5 ILE 150 HA 0.17 0.09 0.59 -0.75 4.18 4.27 1r3bA5 ILE 150 HB -0.17 -0.04 0.06 -0.04 1.89 1.70 1r3bA5 ILE 150 HG12 -0.15 0.28 0.29 -0.04 1.49 1.87 1r3bA5 ILE 150 HG13 -0.08 -0.05 0.04 -0.04 1.21 1.07 1r3bA5 ILE 150 HG23 -0.43 0.03 0.05 -0.04 0.93 0.53 1r3bA5 ILE 150 HD13 -0.30 -0.01 0.04 -0.04 0.88 0.58 1r3bA5 LEU 151 H 0.00 0.53 0.03 -0.55 8.37 8.39 1r3bA5 LEU 151 HA 0.20 -0.02 0.33 -0.75 4.35 4.10 1r3bA5 LEU 151 HB2 0.06 0.07 -0.01 -0.04 1.64 1.73 1r3bA5 LEU 151 HB3 0.18 -0.03 0.04 -0.04 1.64 1.79 1r3bA5 LEU 151 HG -0.03 0.22 0.11 -0.04 1.64 1.90 1r3bA5 LEU 151 HD13 -0.04 -0.03 -0.31 -0.04 0.93 0.52 1r3bA5 LEU 151 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1r3bA5 LYS 152 H 0.08 0.31 -0.81 -0.55 8.42 7.45 1r3bA5 LYS 152 HA 0.07 0.03 0.48 -0.75 4.32 4.15 1r3bA5 LYS 152 HB2 0.06 0.31 0.15 -0.04 1.87 2.35 1r3bA5 LYS 152 HB3 0.07 -0.03 -0.05 -0.04 1.79 1.73 1r3bA5 LYS 152 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1r3bA5 LYS 152 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1r3bA5 LYS 152 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 1r3bA5 LYS 152 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1r3bA5 LYS 152 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 1r3bA5 LYS 152 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1r3bA5 ARG 153 H 0.12 0.35 -0.03 -0.55 8.46 8.35 1r3bA5 ARG 153 HA 0.12 0.05 0.51 -0.75 4.34 4.28 1r3bA5 ARG 153 HB2 0.16 0.10 0.24 -0.04 1.90 2.36 1r3bA5 ARG 153 HB3 0.13 -0.04 -0.04 -0.04 1.80 1.81 1r3bA5 ARG 153 HG2 0.18 -0.02 -0.00 -0.04 1.67 1.79 1r3bA5 ARG 153 HG3 0.13 -0.04 0.01 -0.04 1.67 1.73 1r3bA5 ARG 153 HD2 0.14 0.23 0.16 -0.04 3.22 3.71 1r3bA5 ARG 153 HD3 0.14 -0.02 0.02 -0.04 3.22 3.31 1r3bA5 LEU 154 H 0.14 0.83 0.00 -0.55 8.37 8.78 1r3bA5 LEU 154 HA 0.07 0.04 0.35 -0.75 4.35 4.06 1r3bA5 LEU 154 HB2 0.29 0.01 0.02 -0.04 1.64 1.92 1r3bA5 LEU 154 HB3 0.26 -0.03 -0.04 -0.04 1.64 1.79 1r3bA5 LEU 154 HG 0.12 0.21 -0.04 -0.04 1.64 1.88 1r3bA5 LEU 154 HD13 0.17 -0.04 -0.16 -0.04 0.93 0.86 1r3bA5 LEU 154 HD23 0.25 0.00 -0.05 -0.04 0.89 1.05 1r3bA5 PHE 155 H 0.21 0.45 -0.23 -0.55 8.34 8.22 1r3bA5 PHE 155 HA -0.41 -0.01 0.37 -0.75 4.62 3.82 1r3bA5 PHE 155 HB2 -0.71 0.01 0.12 -0.04 3.15 2.53 1r3bA5 PHE 155 HB3 -0.17 0.17 0.10 -0.04 3.06 3.12 1r3bA5 PHE 155 HD2 -1.19 0.02 -0.12 -0.04 7.28 5.95 1r3bA5 PHE 155 HE2 -0.20 0.05 -0.01 -0.04 7.38 7.17 1r3bA5 PHE 155 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1r3bA5 ARG 156 H 0.10 0.28 -0.65 -0.55 8.46 7.63 1r3bA5 ARG 156 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 1r3bA5 ARG 156 HB2 0.13 0.20 0.24 -0.04 1.90 2.42 1r3bA5 ARG 156 HB3 0.18 0.09 0.04 -0.04 1.80 2.06 1r3bA5 ARG 156 HG2 0.22 0.01 0.05 -0.04 1.67 1.90 1r3bA5 ARG 156 HG3 -0.01 -0.11 0.11 -0.04 1.67 1.62 1r3bA5 ARG 156 HD2 0.06 -0.05 0.04 -0.04 3.22 3.22 1r3bA5 ARG 156 HD3 0.12 0.10 0.06 -0.04 3.22 3.46 1r3bA5 VAL 157 H -0.16 0.51 -0.51 -0.55 8.24 7.54 1r3bA5 VAL 157 HA 0.04 -0.01 0.36 -0.75 4.13 3.76 1r3bA5 VAL 157 HB -0.50 0.05 0.07 -0.04 2.12 1.70 1r3bA5 VAL 157 HG13 -0.53 -0.04 -0.01 -0.04 0.97 0.35 1r3bA5 VAL 157 HG23 -0.17 0.01 0.11 -0.04 0.95 0.86 1r3bA5 TYR 158 H -0.66 0.49 -0.29 -0.55 8.29 7.27 1r3bA5 TYR 158 HA -0.15 -0.02 0.36 -0.75 4.56 4.00 1r3bA5 TYR 158 HB2 -0.74 0.11 0.12 -0.04 3.06 2.52 1r3bA5 TYR 158 HB3 -0.59 -0.05 0.01 -0.04 2.98 2.31 1r3bA5 TYR 158 HD2 -1.06 0.05 0.07 -0.04 7.15 6.17 1r3bA5 TYR 158 HE2 -0.25 -0.03 -0.01 -0.04 6.85 6.52 1r3bA5 ALA 159 H -0.21 0.31 -0.15 -0.55 8.40 7.80 1r3bA5 ALA 159 HA -0.19 -0.01 0.37 -0.75 4.34 3.76 1r3bA5 ALA 159 HB3 -0.17 0.02 0.10 -0.04 1.41 1.32 1r3bA5 HIS 160 H -0.09 0.38 -0.33 -0.55 8.41 7.84 1r3bA5 HIS 160 HA 0.00 0.05 0.47 -0.75 4.63 4.41 1r3bA5 HIS 160 HB2 -0.08 0.11 0.19 -0.04 3.26 3.43 1r3bA5 HIS 160 HB3 -0.05 -0.06 0.01 -0.04 3.20 3.06 1r3bA5 HIS 160 HD2 0.25 -0.04 -0.00 -0.04 6.97 7.14 1r3bA5 HIS 160 HE1 0.07 0.00 -0.04 -0.04 7.75 7.74 1r3bA5 ILE 161 H 0.07 0.75 0.11 -0.55 8.25 8.63 1r3bA5 ILE 161 HA 0.20 -0.04 0.36 -0.75 4.18 3.94 1r3bA5 ILE 161 HB 0.32 -0.02 -0.04 -0.04 1.89 2.11 1r3bA5 ILE 161 HG12 0.10 0.19 0.12 -0.04 1.49 1.86 1r3bA5 ILE 161 HG13 0.29 0.14 0.08 -0.04 1.21 1.68 1r3bA5 ILE 161 HG23 0.35 -0.02 0.00 -0.04 0.93 1.22 1r3bA5 ILE 161 HD13 0.26 -0.03 -0.06 -0.04 0.88 1.01 1r3bA5 TYR 162 H 0.18 0.61 -0.38 -0.55 8.29 8.15 1r3bA5 TYR 162 HA -0.54 -0.02 0.30 -0.75 4.56 3.55 1r3bA5 TYR 162 HB2 -0.02 0.17 0.13 -0.04 3.06 3.30 1r3bA5 TYR 162 HB3 0.14 -0.02 -0.05 -0.04 2.98 3.01 1r3bA5 TYR 162 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 1r3bA5 TYR 162 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.63 1r3bA5 HIS 163 H 0.17 0.42 -0.10 -0.55 8.41 8.35 1r3bA5 HIS 163 HA 0.20 0.03 0.46 -0.75 4.63 4.57 1r3bA5 HIS 163 HB2 0.09 -0.06 0.12 -0.04 3.26 3.38 1r3bA5 HIS 163 HB3 0.12 0.01 0.13 -0.04 3.20 3.42 1r3bA5 HIS 163 HD2 0.01 0.18 0.08 -0.04 6.97 7.19 1r3bA5 HIS 163 HE1 0.08 -0.08 -0.06 -0.04 7.75 7.64 1r3bA5 GLN 164 H -0.28 0.26 -0.59 -0.55 8.47 7.32 1r3bA5 GLN 164 HA -0.08 0.08 0.69 -0.75 4.36 4.30 1r3bA5 GLN 164 HB2 -0.42 0.05 0.08 -0.04 2.15 1.82 1r3bA5 GLN 164 HB3 -0.76 -0.07 -0.05 -0.04 2.02 1.10 1r3bA5 GLN 164 HG2 -0.57 0.09 -0.07 -0.04 2.40 1.81 1r3bA5 GLN 164 HG3 -0.19 -0.09 -0.09 -0.04 2.39 1.98 1r3bA5 GLN 164 HE21 0.24 -0.00 -0.07 -0.04 6.97 7.10 1r3bA5 GLN 164 HE22 0.12 0.02 -0.08 -0.04 7.69 7.71 1r3bA5 HIS 165 H 0.05 0.69 0.12 -0.55 8.41 8.73 1r3bA5 HIS 165 HA 0.06 0.14 0.85 -0.75 4.63 4.93 1r3bA5 HIS 165 HB2 0.01 -0.11 0.15 -0.04 3.26 3.28 1r3bA5 HIS 165 HB3 0.09 0.10 -0.10 -0.04 3.20 3.25 1r3bA5 HIS 165 HD2 0.05 0.25 0.16 -0.04 6.97 7.38 1r3bA5 HIS 165 HE1 0.21 0.03 0.00 -0.04 7.75 7.95 1r3bA5 PHE 166 H 0.20 0.29 -0.09 -0.55 8.34 8.20 1r3bA5 PHE 166 HA -0.11 0.07 0.51 -0.75 4.62 4.34 1r3bA5 PHE 166 HB2 -0.03 0.39 0.22 -0.04 3.15 3.69 1r3bA5 PHE 166 HB3 -0.07 -0.07 0.03 -0.04 3.06 2.91 1r3bA5 PHE 166 HD2 -0.12 0.02 -0.05 -0.04 7.28 7.09 1r3bA5 PHE 166 HE2 -0.17 -0.01 -0.03 -0.04 7.38 7.12 1r3bA5 PHE 166 HZ -0.44 0.01 -0.03 -0.04 7.32 6.82 1r3bA5 ASP 167 H 0.13 0.19 -0.03 -0.55 8.40 8.13 1r3bA5 ASP 167 HA 0.02 0.07 0.37 -0.75 4.63 4.33 1r3bA5 ASP 167 HB2 0.04 0.05 0.11 -0.04 2.71 2.87 1r3bA5 ASP 167 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 1r3bA5 ALA 168 H -0.06 0.11 -0.57 -0.55 8.40 7.33 1r3bA5 ALA 168 HA -0.78 0.04 0.31 -0.75 4.34 3.16 1r3bA5 ALA 168 HB3 -0.67 0.10 0.06 -0.04 1.41 0.86 1r3bA5 VAL 169 H -0.17 0.42 -0.47 -0.55 8.24 7.47 1r3bA5 VAL 169 HA -0.17 0.01 0.39 -0.75 4.13 3.61 1r3bA5 VAL 169 HB -0.08 0.11 0.16 -0.04 2.12 2.27 1r3bA5 VAL 169 HG13 -0.10 0.01 -0.04 -0.04 0.97 0.80 1r3bA5 VAL 169 HG23 -0.29 -0.01 0.06 -0.04 0.95 0.66 1r3bA5 MET 170 H -0.04 0.34 -0.03 -0.55 8.47 8.20 1r3bA5 MET 170 HA -0.04 -0.03 0.40 -0.75 4.52 4.10 1r3bA5 MET 170 HB2 -0.01 0.05 0.14 -0.04 2.15 2.29 1r3bA5 MET 170 HB3 -0.03 -0.02 -0.01 -0.04 2.03 1.93 1r3bA5 MET 170 HG2 -0.02 0.00 0.02 -0.04 2.63 2.59 1r3bA5 MET 170 HG3 -0.01 -0.02 0.05 -0.04 2.56 2.54 1r3bA5 MET 170 HE3 0.03 0.01 -0.01 -0.04 2.10 2.10 1r3bA5 GLN 171 H -0.13 0.69 -0.28 -0.55 8.47 8.21 1r3bA5 GLN 171 HA -0.03 -0.00 0.39 -0.75 4.36 3.97 1r3bA5 GLN 171 HB2 -0.23 0.11 0.08 -0.04 2.15 2.07 1r3bA5 GLN 171 HB3 -0.05 0.01 -0.06 -0.04 2.02 1.87 1r3bA5 GLN 171 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 1r3bA5 GLN 171 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 1r3bA5 GLN 171 HE21 0.13 0.00 0.00 -0.04 6.97 7.07 1r3bA5 GLN 171 HE22 0.20 -0.01 -0.01 -0.04 7.69 7.84 1r3bA5 LEU 172 H -0.13 0.37 -0.65 -0.55 8.37 7.40 1r3bA5 LEU 172 HA 0.01 0.13 0.62 -0.75 4.35 4.36 1r3bA5 LEU 172 HB2 -0.11 0.22 0.14 -0.04 1.64 1.86 1r3bA5 LEU 172 HB3 -0.04 -0.17 0.22 -0.04 1.64 1.61 1r3bA5 LEU 172 HG 0.15 0.03 -0.03 -0.04 1.64 1.75 1r3bA5 LEU 172 HD13 0.11 0.01 -0.03 -0.04 0.93 0.99 1r3bA5 LEU 172 HD23 0.06 -0.02 0.04 -0.04 0.89 0.93 1r3bA5 GLN 173 H -0.02 0.37 -0.74 -0.55 8.47 7.54 1r3bA5 GLN 173 HA -0.02 0.07 0.32 -0.75 4.36 3.97 1r3bA5 GLN 173 HB2 -0.02 0.08 -0.33 -0.04 2.15 1.84 1r3bA5 GLN 173 HB3 -0.03 -0.07 0.30 -0.04 2.02 2.18 1r3bA5 GLN 173 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.35 1r3bA5 GLN 173 HG3 -0.01 0.04 0.07 -0.04 2.39 2.45 1r3bA5 GLN 173 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1r3bA5 GLN 173 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1r3bA5 GLU 174 H -0.03 0.40 -0.03 -0.55 8.60 8.39 1r3bA5 GLU 174 HA -0.02 -0.01 0.30 -0.75 4.29 3.80 1r3bA5 GLU 174 HB2 -0.02 0.01 -0.44 -0.04 2.09 1.60 1r3bA5 GLU 174 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.94 1r3bA5 GLU 174 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 1r3bA5 GLU 174 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.25 1r3bA5 GLU 175 H -0.05 0.48 -0.86 -0.55 8.60 7.63 1r3bA5 GLU 175 HA -0.08 0.07 0.35 -0.75 4.29 3.88 1r3bA5 GLU 175 HB2 -0.06 0.36 -0.16 -0.04 2.09 2.19 1r3bA5 GLU 175 HB3 -0.03 0.13 0.44 -0.04 1.99 2.49 1r3bA5 GLU 175 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 1r3bA5 GLU 175 HG3 0.06 -0.42 0.07 -0.04 2.34 2.00 1r3bA5 ALA 176 H -0.10 0.29 0.12 -0.55 8.40 8.16 1r3bA5 ALA 176 HA -0.00 0.08 0.31 -0.75 4.34 3.98 1r3bA5 ALA 176 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 1r3bA5 HIS 177 H -0.11 0.10 -0.50 -0.55 8.41 7.36 1r3bA5 HIS 177 HA 0.03 0.06 0.35 -0.75 4.63 4.32 1r3bA5 HIS 177 HB2 0.03 0.03 0.03 -0.04 3.26 3.31 1r3bA5 HIS 177 HB3 0.05 0.03 -0.04 -0.04 3.20 3.20 1r3bA5 HIS 177 HD2 0.01 -0.03 -0.05 -0.04 6.97 6.85 1r3bA5 HIS 177 HE1 0.01 0.05 0.00 -0.04 7.75 7.77 1r3bA5 LEU 178 H 0.10 0.40 -0.16 -0.55 8.37 8.16 1r3bA5 LEU 178 HA 0.11 0.03 0.42 -0.75 4.35 4.15 1r3bA5 LEU 178 HB2 0.03 0.24 0.21 -0.04 1.64 2.07 1r3bA5 LEU 178 HB3 0.03 0.04 -0.03 -0.04 1.64 1.63 1r3bA5 LEU 178 HG 0.10 -0.06 0.04 -0.04 1.64 1.68 1r3bA5 LEU 178 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 1r3bA5 LEU 178 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 1r3bA5 ASN 179 H 0.06 0.34 -0.13 -0.55 8.53 8.25 1r3bA5 ASN 179 HA 0.11 0.05 0.34 -0.75 4.76 4.50 1r3bA5 ASN 179 HB2 0.04 0.05 0.06 -0.04 2.88 2.99 1r3bA5 ASN 179 HB3 0.06 0.04 -0.05 -0.04 2.79 2.80 1r3bA5 ASN 179 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 1r3bA5 ASN 179 HD22 0.03 0.01 -0.03 -0.04 7.74 7.70 1r3bA5 THR 180 H 0.10 0.45 -0.45 -0.55 8.28 7.84 1r3bA5 THR 180 HA 0.08 0.05 0.52 -0.75 4.39 4.28 1r3bA5 THR 180 HB 0.11 0.06 0.15 -0.04 4.32 4.59 1r3bA5 THR 180 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.06 1r3bA5 SER 181 H 0.13 0.87 0.08 -0.55 8.46 9.00 1r3bA5 SER 181 HA 0.11 0.01 0.45 -0.75 4.49 4.29 1r3bA5 SER 181 HB2 0.16 0.24 0.17 -0.04 3.95 4.49 1r3bA5 SER 181 HB3 0.17 0.01 0.06 -0.04 3.93 4.13 1r3bA5 PHE 182 H 0.21 0.83 0.03 -0.55 8.34 8.86 1r3bA5 PHE 182 HA 0.15 0.02 0.36 -0.75 4.62 4.40 1r3bA5 PHE 182 HB2 -0.11 0.03 0.08 -0.04 3.15 3.12 1r3bA5 PHE 182 HB3 0.05 0.06 0.01 -0.04 3.06 3.14 1r3bA5 PHE 182 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.06 1r3bA5 PHE 182 HE2 0.10 0.01 -0.04 -0.04 7.38 7.41 1r3bA5 PHE 182 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.31 1r3bA5 LYS 183 H 0.26 0.29 -0.66 -0.55 8.42 7.75 1r3bA5 LYS 183 HA 0.21 0.03 0.47 -0.75 4.32 4.27 1r3bA5 LYS 183 HB2 0.19 0.20 0.24 -0.04 1.87 2.47 1r3bA5 LYS 183 HB3 0.34 -0.09 0.00 -0.04 1.79 2.00 1r3bA5 LYS 183 HG2 0.25 -0.08 0.04 -0.04 1.46 1.63 1r3bA5 LYS 183 HG3 0.21 0.23 0.10 -0.04 1.46 1.95 1r3bA5 LYS 183 HD2 0.60 -0.05 0.01 -0.04 1.69 2.20 1r3bA5 LYS 183 HD3 0.29 -0.02 0.01 -0.04 1.68 1.92 1r3bA5 LYS 183 HE2 0.21 -0.03 -0.02 -0.04 2.99 3.11 1r3bA5 LYS 183 HE3 0.15 0.04 -0.03 -0.04 2.99 3.11 1r3bA5 HIS 184 H 0.24 0.50 -0.15 -0.55 8.41 8.45 1r3bA5 HIS 184 HA 0.29 0.00 0.46 -0.75 4.63 4.62 1r3bA5 HIS 184 HB2 -0.12 0.16 0.22 -0.04 3.26 3.49 1r3bA5 HIS 184 HB3 -0.50 0.00 -0.01 -0.04 3.20 2.66 1r3bA5 HIS 184 HD2 0.27 -0.06 0.03 -0.04 6.97 7.16 1r3bA5 HIS 184 HE1 -0.15 -0.01 -0.05 -0.04 7.75 7.49 1r3bA5 PHE 185 H 0.43 0.55 -0.19 -0.55 8.34 8.58 1r3bA5 PHE 185 HA 0.43 0.03 0.41 -0.75 4.62 4.73 1r3bA5 PHE 185 HB2 0.18 0.10 0.11 -0.04 3.15 3.50 1r3bA5 PHE 185 HB3 0.04 -0.00 -0.04 -0.04 3.06 3.02 1r3bA5 PHE 185 HD2 0.26 0.02 -0.03 -0.04 7.28 7.49 1r3bA5 PHE 185 HE2 0.37 0.00 -0.04 -0.04 7.38 7.67 1r3bA5 PHE 185 HZ 0.35 -0.04 -0.08 -0.04 7.32 7.51 1r3bA5 ILE 186 H 0.19 0.23 -0.60 -0.55 8.25 7.51 1r3bA5 ILE 186 HA -0.01 0.11 0.74 -0.75 4.18 4.27 1r3bA5 ILE 186 HB -0.08 0.12 0.20 -0.04 1.89 2.09 1r3bA5 ILE 186 HG12 -0.21 -0.01 -0.04 -0.04 1.49 1.19 1r3bA5 ILE 186 HG13 -0.15 -0.04 -0.03 -0.04 1.21 0.95 1r3bA5 ILE 186 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 1r3bA5 ILE 186 HD13 -0.66 0.03 -0.15 -0.04 0.88 0.06 1r3bA5 PHE 187 H 0.26 0.91 0.22 -0.55 8.34 9.18 1r3bA5 PHE 187 HA 0.13 0.02 0.39 -0.75 4.62 4.40 1r3bA5 PHE 187 HB2 0.20 0.23 0.17 -0.04 3.15 3.71 1r3bA5 PHE 187 HB3 0.23 -0.01 -0.04 -0.04 3.06 3.21 1r3bA5 PHE 187 HD2 0.10 0.01 0.02 -0.04 7.28 7.37 1r3bA5 PHE 187 HE2 0.07 -0.00 -0.01 -0.04 7.38 7.39 1r3bA5 PHE 187 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.31 1r3bA5 PHE 188 H 0.52 0.43 -0.28 -0.55 8.34 8.46 1r3bA5 PHE 188 HA 0.27 0.09 0.43 -0.75 4.62 4.66 1r3bA5 PHE 188 HB2 0.23 0.09 0.15 -0.04 3.15 3.58 1r3bA5 PHE 188 HB3 -0.06 -0.03 0.09 -0.04 3.06 3.03 1r3bA5 PHE 188 HD2 -0.25 0.04 0.00 -0.04 7.28 7.03 1r3bA5 PHE 188 HE2 -0.52 0.00 -0.06 -0.04 7.38 6.76 1r3bA5 PHE 188 HZ -0.63 -0.05 -0.04 -0.04 7.32 6.55 1r3bA5 VAL 189 H 0.14 0.28 -0.29 -0.55 8.24 7.83 1r3bA5 VAL 189 HA -0.23 -0.01 0.40 -0.75 4.13 3.54 1r3bA5 VAL 189 HB -0.05 -0.18 -0.01 -0.04 2.12 1.84 1r3bA5 VAL 189 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 1r3bA5 VAL 189 HG23 0.01 0.04 0.06 -0.04 0.95 1.01 1r3bA5 GLN 190 H 0.07 0.73 -0.17 -0.55 8.47 8.55 1r3bA5 GLN 190 HA 0.02 0.05 0.47 -0.75 4.36 4.14 1r3bA5 GLN 190 HB2 0.03 0.16 0.08 -0.04 2.15 2.38 1r3bA5 GLN 190 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.95 1r3bA5 GLN 190 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1r3bA5 GLN 190 HG3 -0.05 -0.01 -0.05 -0.04 2.39 2.24 1r3bA5 GLN 190 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 1r3bA5 GLN 190 HE22 -0.04 -0.02 -0.03 -0.04 7.69 7.56 1r3bA5 GLU 191 H 0.19 0.51 -0.29 -0.55 8.60 8.47 1r3bA5 GLU 191 HA 0.11 -0.02 0.45 -0.75 4.29 4.08 1r3bA5 GLU 191 HB2 0.37 0.16 0.34 -0.04 2.09 2.91 1r3bA5 GLU 191 HB3 0.28 -0.04 0.03 -0.04 1.99 2.22 1r3bA5 GLU 191 HG2 0.37 0.05 0.09 -0.04 2.34 2.80 1r3bA5 GLU 191 HG3 0.32 -0.04 0.01 -0.04 2.34 2.59 1r3bA5 PHE 192 H 0.21 0.39 -0.12 -0.55 8.34 8.26 1r3bA5 PHE 192 HA -0.01 0.16 0.77 -0.75 4.62 4.79 1r3bA5 PHE 192 HB2 -0.22 0.05 0.10 -0.04 3.15 3.03 1r3bA5 PHE 192 HB3 -0.07 -0.05 0.11 -0.04 3.06 3.00 1r3bA5 PHE 192 HD2 0.04 0.03 0.01 -0.04 7.28 7.33 1r3bA5 PHE 192 HE2 0.29 0.08 0.03 -0.04 7.38 7.73 1r3bA5 PHE 192 HZ -0.10 -0.11 0.02 -0.04 7.32 7.09 1r3bA5 ASN 193 H 0.05 0.14 -0.51 -0.55 8.53 7.66 1r3bA5 ASN 193 HA 0.01 0.06 0.38 -0.75 4.76 4.45 1r3bA5 ASN 193 HB2 0.00 0.03 -0.11 -0.04 2.88 2.76 1r3bA5 ASN 193 HB3 0.01 0.12 -0.02 -0.04 2.79 2.87 1r3bA5 ASN 193 HD21 0.00 0.05 0.10 -0.04 7.03 7.14 1r3bA5 ASN 193 HD22 -0.00 -0.10 0.05 -0.04 7.74 7.65 1r3bA5 LEU 194 H -0.02 0.27 -0.19 -0.55 8.37 7.88 1r3bA5 LEU 194 HA -0.02 0.08 0.35 -0.75 4.35 4.01 1r3bA5 LEU 194 HB2 -0.18 0.02 0.08 -0.04 1.64 1.52 1r3bA5 LEU 194 HB3 -0.11 -0.05 -0.08 -0.04 1.64 1.36 1r3bA5 LEU 194 HG -0.18 -0.04 -0.02 -0.04 1.64 1.36 1r3bA5 LEU 194 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 1r3bA5 LEU 194 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.77 1r3bA5 ILE 195 H -0.03 0.17 -0.29 -0.55 8.25 7.55 1r3bA5 ILE 195 HA -0.03 0.16 0.87 -0.75 4.18 4.42 1r3bA5 ILE 195 HB -0.04 0.07 -0.16 -0.04 1.89 1.72 1r3bA5 ILE 195 HG12 -0.06 -0.07 -0.24 -0.04 1.49 1.08 1r3bA5 ILE 195 HG13 -0.06 0.07 -0.13 -0.04 1.21 1.04 1r3bA5 ILE 195 HG23 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1r3bA5 ILE 195 HD13 -0.04 0.04 -0.15 -0.04 0.88 0.69 1r3bA5 ASP 196 H -0.02 -0.11 0.11 -0.55 8.40 7.83 1r3bA5 ASP 196 HA -0.01 0.33 0.93 -0.75 4.63 5.12 1r3bA5 ASP 196 HB2 -0.01 -0.20 0.15 -0.04 2.71 2.61 1r3bA5 ASP 196 HB3 -0.01 0.05 0.01 -0.04 2.70 2.72 1r3bA5 ARG 197 H -0.02 -0.15 0.18 -0.55 8.46 7.92 1r3bA5 ARG 197 HA -0.01 0.15 0.32 -0.75 4.34 4.05 1r3bA5 ARG 197 HB2 -0.00 0.26 -0.28 -0.04 1.90 1.84 1r3bA5 ARG 197 HB3 -0.00 -0.03 -0.10 -0.04 1.80 1.62 1r3bA5 ARG 197 HG2 0.00 -0.02 -0.12 -0.04 1.67 1.50 1r3bA5 ARG 197 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1r3bA5 ARG 197 HD2 0.00 0.07 0.02 -0.04 3.22 3.27 1r3bA5 ARG 197 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 1r3bA5 ARG 198 H -0.01 0.10 0.17 -0.55 8.46 8.16 1r3bA5 ARG 198 HA -0.01 0.14 0.38 -0.75 4.34 4.11 1r3bA5 ARG 198 HB2 -0.01 -0.09 0.18 -0.04 1.90 1.93 1r3bA5 ARG 198 HB3 -0.01 0.11 0.02 -0.04 1.80 1.88 1r3bA5 ARG 198 HG2 -0.00 -0.05 0.09 -0.04 1.67 1.67 1r3bA5 ARG 198 HG3 -0.00 0.06 0.06 -0.04 1.67 1.74 1r3bA5 ARG 198 HD2 -0.00 0.02 0.07 -0.04 3.22 3.28 1r3bA5 ARG 198 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1r3bA5 GLU 199 H -0.03 -0.09 -0.16 -0.55 8.60 7.78 1r3bA5 GLU 199 HA -0.03 0.20 0.56 -0.75 4.29 4.27 1r3bA5 GLU 199 HB2 -0.04 -0.15 0.07 -0.04 2.09 1.92 1r3bA5 GLU 199 HB3 -0.08 0.09 -0.08 -0.04 1.99 1.89 1r3bA5 GLU 199 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.32 1r3bA5 GLU 199 HG3 -0.03 0.08 0.03 -0.04 2.34 2.38 1r3bA5 LEU 200 H -0.04 -0.13 -0.46 -0.55 8.37 7.20 1r3bA5 LEU 200 HA -0.12 0.20 0.49 -0.75 4.35 4.17 1r3bA5 LEU 200 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1r3bA5 LEU 200 HB3 -0.05 0.00 0.06 -0.04 1.64 1.61 1r3bA5 LEU 200 HG -0.08 -0.16 -0.23 -0.04 1.64 1.13 1r3bA5 LEU 200 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.59 1r3bA5 LEU 200 HD23 -0.17 0.04 -0.11 -0.04 0.89 0.61 1r3bA5 ALA 201 H -0.02 0.17 -0.85 -0.55 8.40 7.15 1r3bA5 ALA 201 HA 0.02 -0.01 0.38 -0.75 4.34 3.97 1r3bA5 ALA 201 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1r3bA5 PRO 202 HA 0.07 0.01 0.39 -0.51 4.44 4.39 1r3bA5 PRO 202 HB2 0.13 0.02 0.21 -0.04 2.28 2.59 1r3bA5 PRO 202 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1r3bA5 PRO 202 HG2 0.09 0.07 0.02 -0.04 2.03 2.16 1r3bA5 PRO 202 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 1r3bA5 PRO 202 HD2 -0.00 0.16 -0.12 -0.04 3.68 3.68 1r3bA5 PRO 202 HD3 0.02 0.12 0.10 -0.04 3.65 3.85 1r3bA5 LEU 203 H 0.09 0.60 0.26 -0.55 8.37 8.78 1r3bA5 LEU 203 HA 0.24 0.11 0.68 -0.75 4.35 4.63 1r3bA5 LEU 203 HB2 0.10 0.35 -0.10 -0.04 1.64 1.95 1r3bA5 LEU 203 HB3 0.26 -0.05 -0.07 -0.04 1.64 1.74 1r3bA5 LEU 203 HG 0.45 0.07 0.05 -0.04 1.64 2.17 1r3bA5 LEU 203 HD13 -0.07 -0.05 -0.44 -0.04 0.93 0.34 1r3bA5 LEU 203 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 1r3bA5 GLN 204 H 0.08 0.42 0.27 -0.55 8.47 8.70 1r3bA5 GLN 204 HA 0.08 0.09 0.44 -0.75 4.36 4.21 1r3bA5 GLN 204 HB2 0.05 0.06 0.19 -0.04 2.15 2.41 1r3bA5 GLN 204 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1r3bA5 GLN 204 HG2 0.06 -0.02 0.07 -0.04 2.40 2.48 1r3bA5 GLN 204 HG3 0.04 0.07 0.09 -0.04 2.39 2.55 1r3bA5 GLN 204 HE21 0.04 0.00 0.00 -0.04 6.97 6.98 1r3bA5 GLN 204 HE22 0.03 0.00 0.00 -0.04 7.69 7.69 1r3bA5 GLU 205 H 0.07 0.05 -0.24 -0.55 8.60 7.94 1r3bA5 GLU 205 HA 0.05 0.16 0.52 -0.75 4.29 4.26 1r3bA5 GLU 205 HB2 0.06 -0.05 0.03 -0.04 2.09 2.10 1r3bA5 GLU 205 HB3 0.05 0.07 -0.02 -0.04 1.99 2.05 1r3bA5 GLU 205 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.30 1r3bA5 GLU 205 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 1r3bA5 LEU 206 H 0.09 0.06 -0.19 -0.55 8.37 7.78 1r3bA5 LEU 206 HA 0.14 0.11 0.41 -0.75 4.35 4.26 1r3bA5 LEU 206 HB2 0.17 0.03 -0.03 -0.04 1.64 1.77 1r3bA5 LEU 206 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 1r3bA5 LEU 206 HG 0.12 -0.05 0.10 -0.04 1.64 1.76 1r3bA5 LEU 206 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 1r3bA5 LEU 206 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1r3bA5 ILE 207 H 0.08 0.65 -0.09 -0.55 8.25 8.34 1r3bA5 ILE 207 HA -0.05 0.03 0.35 -0.75 4.18 3.75 1r3bA5 ILE 207 HB 0.11 0.09 0.07 -0.04 1.89 2.12 1r3bA5 ILE 207 HG12 0.08 -0.01 -0.08 -0.04 1.49 1.44 1r3bA5 ILE 207 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 1r3bA5 ILE 207 HG23 0.07 -0.02 -0.03 -0.04 0.93 0.92 1r3bA5 ILE 207 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1r3bA5 GLU 208 H 0.05 0.28 -0.37 -0.55 8.60 8.01 1r3bA5 GLU 208 HA 0.02 0.01 0.41 -0.75 4.29 3.99 1r3bA5 GLU 208 HB2 0.04 0.26 0.24 -0.04 2.09 2.59 1r3bA5 GLU 208 HB3 0.02 0.00 -0.03 -0.04 1.99 1.94 1r3bA5 GLU 208 HG2 0.02 -0.04 0.02 -0.04 2.34 2.31 1r3bA5 GLU 208 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 1r3bA5 LYS 209 H 0.04 0.42 -0.16 -0.55 8.42 8.17 1r3bA5 LYS 209 HA 0.00 0.04 0.39 -0.75 4.32 4.00 1r3bA5 LYS 209 HB2 0.04 0.05 0.15 -0.04 1.87 2.07 1r3bA5 LYS 209 HB3 0.07 0.01 0.09 -0.04 1.79 1.91 1r3bA5 LYS 209 HG2 -0.02 0.03 0.08 -0.04 1.46 1.51 1r3bA5 LYS 209 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 1r3bA5 LYS 209 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1r3bA5 LYS 209 HD3 -0.02 0.06 -0.22 -0.04 1.68 1.45 1r3bA5 LYS 209 HE2 -0.27 -0.02 -0.09 -0.04 2.99 2.58 1r3bA5 LYS 209 HE3 -0.10 0.05 -0.02 -0.04 2.99 2.88 1r3bA5 LEU 210 H 0.05 0.46 -0.33 -0.55 8.37 8.00 1r3bA5 LEU 210 HA -0.03 -0.03 0.38 -0.75 4.35 3.91 1r3bA5 LEU 210 HB2 0.10 0.17 0.11 -0.04 1.64 1.98 1r3bA5 LEU 210 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 1r3bA5 LEU 210 HG 0.09 -0.02 0.05 -0.04 1.64 1.72 1r3bA5 LEU 210 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.89 1r3bA5 LEU 210 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 1r3bA5 GLY 211 H 0.00 0.25 -0.44 -0.55 8.43 7.70 1r3bA5 GLY 211 HA2 -0.01 -0.07 0.52 -0.51 4.01 3.94 1r3bA5 GLY 211 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 1r3bA5 SER 212 H -0.01 -0.11 0.15 -0.55 8.46 7.94 1r3bA5 SER 212 HA -0.01 0.12 0.56 -0.75 4.49 4.40 1r3bA5 SER 212 HB2 -0.03 -0.10 -0.11 -0.04 3.95 3.68 1r3bA5 SER 212 HB3 -0.02 0.11 -0.01 -0.04 3.93 3.97 1r3bA5 LYS 213 H -0.01 -0.02 0.14 -0.55 8.42 7.98 1r3bA5 LYS 213 HA -0.00 -0.05 0.33 -0.75 4.32 3.85 1r3bA5 LYS 213 HB2 -0.00 0.13 -0.45 -0.04 1.87 1.51 1r3bA5 LYS 213 HB3 0.00 -0.00 0.09 -0.04 1.79 1.83 1r3bA5 LYS 213 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1r3bA5 LYS 213 HG3 0.00 0.04 -0.04 -0.04 1.46 1.42 1r3bA5 LYS 213 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 1r3bA5 LYS 213 HD3 0.00 -0.03 0.07 -0.04 1.68 1.68 1r3bA5 LYS 213 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1r3bA5 LYS 213 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1r3bA5 ASP 214 H -0.00 0.02 0.09 -0.55 8.40 7.96 1r3bA5 ASP 214 HA -0.00 -0.11 0.40 -0.75 4.63 4.17 1r3bA5 ASP 214 HB2 -0.00 0.02 -0.31 -0.04 2.71 2.38 1r3bA5 ASP 214 HB3 -0.01 0.13 0.22 -0.04 2.70 3.01 1r3bA5 ARG 215 H -0.00 0.03 0.01 -0.55 8.46 7.95 1r3bA5 ARG 215 HA -0.01 0.26 0.43 -0.75 4.34 4.27 1r3bA5 ARG 215 HB2 -0.00 -0.04 0.07 -0.04 1.90 1.89 1r3bA5 ARG 215 HB3 -0.01 0.03 0.05 -0.04 1.80 1.83 1r3bA5 ARG 215 HG2 -0.01 0.04 -0.03 -0.04 1.67 1.63 1r3bA5 ARG 215 HG3 -0.01 0.02 -0.19 -0.04 1.67 1.45 1r3bA5 ARG 215 HD2 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1r3bA5 ARG 215 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.17