============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 3 0.840 2.254 4.521 22.124 -99.200 -91.000 PHE 10 1.000 -3.419 3.857 2.321 -99.200 -91.000 TYR 25 0.840 8.896 9.448 -5.185 -99.200 -91.000 HIS 28 0.900 9.711 16.293 -7.430 -99.200 -91.000 PHE 29 1.000 5.155 12.362 -2.508 -99.200 -91.000 TYR 32 0.840 0.903 17.846 -3.759 -99.200 -91.000 TRP 46 1.040 18.938 8.791 12.862 -99.200 -91.000 TRP6 46 1.020 18.544 7.867 10.727 -99.200 -91.000 TYR 59 0.840 27.921 5.415 6.797 -99.200 -91.000 TRP 65 1.040 31.217 4.917 17.698 -99.200 -91.000 TRP6 65 1.020 30.173 5.953 19.543 -99.200 -91.000 PHE 69 1.000 23.240 4.996 12.623 -99.200 -91.000 TYR 72 0.840 18.573 8.939 18.352 -99.200 -91.000 HIS 81 0.900 7.052 3.248 11.276 -99.200 -91.000 PHE 97 1.000 7.666 -2.771 9.129 -99.200 -91.000 TYR 101 0.840 11.838 -7.048 7.779 -99.200 -91.000 PHE 103 1.000 20.010 0.942 5.612 -99.200 -91.000 TYR 118 0.840 20.857 -10.197 14.301 -99.200 -91.000 TRP 124 1.040 15.273 -2.700 23.003 -99.200 -91.000 TRP6 124 1.020 13.597 -1.392 24.034 -99.200 -91.000 TYR 125 0.840 14.754 -3.740 14.850 -99.200 -91.000 PHE 127 1.000 8.144 -4.545 24.623 -99.200 -91.000 HIS 133 0.900 -1.199 -0.041 14.364 -99.200 -91.000 TYR 141 0.840 12.871 -1.722 -4.022 -99.200 -91.000 TYR 150 0.840 30.534 3.858 -5.821 -99.200 -91.000 TYR 168 0.840 27.123 -0.520 3.674 -99.200 -91.000 HIS 173 0.900 19.693 -4.133 -6.042 -99.200 -91.000 HIS 176 0.900 16.671 -1.654 0.620 -99.200 -91.000 TRP 179 1.040 10.902 -5.836 3.254 -99.200 -91.000 TRP6 179 1.020 11.391 -3.532 3.509 -99.200 -91.000 HIS 182 0.900 14.130 -11.963 -4.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ot3A1 THR 12 HA 0.01 -0.07 0.15 -0.75 4.39 3.74 1ot3A1 THR 12 HB -0.00 -0.21 0.18 -0.04 4.32 4.25 1ot3A1 THR 12 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1ot3A1 LYS 13 H 0.00 0.05 0.07 -0.55 8.42 7.99 1ot3A1 LYS 13 HA 0.03 0.01 0.31 -0.75 4.32 3.92 1ot3A1 LYS 13 HB2 -0.00 -0.16 0.09 -0.04 1.87 1.76 1ot3A1 LYS 13 HB3 0.07 0.08 -0.09 -0.04 1.79 1.82 1ot3A1 LYS 13 HG2 0.00 0.14 0.06 -0.04 1.46 1.63 1ot3A1 LYS 13 HG3 0.00 -0.16 0.08 -0.04 1.46 1.34 1ot3A1 LYS 13 HD2 0.06 -0.18 -0.01 -0.04 1.69 1.51 1ot3A1 LYS 13 HD3 0.08 0.14 -0.14 -0.04 1.68 1.71 1ot3A1 LYS 13 HE2 -0.00 0.18 -0.24 -0.04 2.99 2.89 1ot3A1 LYS 13 HE3 0.01 -0.14 0.01 -0.04 2.99 2.83 1ot3A1 TYR 14 H 0.16 0.06 -0.06 -0.55 8.29 7.90 1ot3A1 TYR 14 HA 0.02 0.09 0.51 -0.75 4.56 4.43 1ot3A1 TYR 14 HB2 0.02 0.05 0.12 -0.04 3.06 3.21 1ot3A1 TYR 14 HB3 0.02 -0.09 0.17 -0.04 2.98 3.03 1ot3A1 TYR 14 HD2 0.03 -0.03 0.06 -0.04 7.15 7.17 1ot3A1 TYR 14 HE2 0.03 -0.00 0.00 -0.04 6.85 6.84 1ot3A1 ALA 15 H -0.09 0.16 0.19 -0.55 8.40 8.12 1ot3A1 ALA 15 HA -0.24 0.04 0.30 -0.75 4.34 3.69 1ot3A1 ALA 15 HB3 -0.39 0.09 0.13 -0.04 1.41 1.20 1ot3A1 GLU 16 H -0.03 0.30 -0.31 -0.55 8.60 8.01 1ot3A1 GLU 16 HA -0.42 -0.02 0.41 -0.75 4.29 3.51 1ot3A1 GLU 16 HB2 -0.11 0.06 -0.00 -0.04 2.09 2.00 1ot3A1 GLU 16 HB3 -0.07 0.06 0.09 -0.04 1.99 2.04 1ot3A1 GLU 16 HG2 -0.11 -0.01 -0.03 -0.04 2.34 2.16 1ot3A1 GLU 16 HG3 -0.17 -0.01 -0.20 -0.04 2.34 1.92 1ot3A1 GLY 17 H -0.23 0.12 0.21 -0.55 8.43 7.98 1ot3A1 GLY 17 HA2 -0.06 0.01 0.35 -0.51 4.01 3.80 1ot3A1 GLY 17 HA3 -0.05 0.10 0.47 -0.51 4.01 4.01 1ot3A1 THR 18 H -0.00 0.33 -0.20 -0.55 8.28 7.85 1ot3A1 THR 18 HA 0.00 0.19 0.90 -0.75 4.39 4.74 1ot3A1 THR 18 HB -0.00 -0.06 0.11 -0.04 4.32 4.33 1ot3A1 THR 18 HG23 -0.02 0.00 -0.28 -0.04 1.22 0.88 1ot3A1 GLN 19 H 0.05 -0.05 0.04 -0.55 8.47 7.97 1ot3A1 GLN 19 HA 0.03 0.32 1.03 -0.75 4.36 4.99 1ot3A1 GLN 19 HB2 0.13 -0.16 0.12 -0.04 2.15 2.20 1ot3A1 GLN 19 HB3 0.04 0.09 0.03 -0.04 2.02 2.14 1ot3A1 GLN 19 HG2 0.06 -0.04 -0.05 -0.04 2.40 2.34 1ot3A1 GLN 19 HG3 0.02 -0.01 0.07 -0.04 2.39 2.42 1ot3A1 GLN 19 HE21 -0.01 0.44 -0.28 -0.04 6.97 7.08 1ot3A1 GLN 19 HE22 -0.02 -0.17 -0.24 -0.04 7.69 7.21 1ot3A1 PRO 20 HA 0.08 0.07 0.48 -0.51 4.44 4.56 1ot3A1 PRO 20 HB2 0.10 -0.01 -0.25 -0.04 2.28 2.08 1ot3A1 PRO 20 HB3 0.06 0.16 0.02 -0.04 2.02 2.22 1ot3A1 PRO 20 HG2 0.06 -0.01 -0.35 -0.04 2.03 1.68 1ot3A1 PRO 20 HG3 0.05 0.05 -0.24 -0.04 2.03 1.84 1ot3A1 PRO 20 HD2 0.03 0.10 0.17 -0.04 3.68 3.95 1ot3A1 PRO 20 HD3 0.04 0.30 0.10 -0.04 3.65 4.04 1ot3A1 PHE 21 H 0.23 0.21 0.11 -0.55 8.34 8.34 1ot3A1 PHE 21 HA 0.03 -0.01 0.39 -0.75 4.62 4.28 1ot3A1 PHE 21 HB2 0.02 0.03 0.19 -0.04 3.15 3.35 1ot3A1 PHE 21 HB3 0.02 0.04 0.21 -0.04 3.06 3.29 1ot3A1 PHE 21 HD2 0.02 -0.01 -0.12 -0.04 7.28 7.13 1ot3A1 PHE 21 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.26 1ot3A1 PHE 21 HZ 0.02 0.02 -0.10 -0.04 7.32 7.22 1ot3A1 THR 22 H -0.43 0.05 0.19 -0.55 8.28 7.54 1ot3A1 THR 22 HA 0.02 0.30 1.25 -0.75 4.39 5.21 1ot3A1 THR 22 HB -0.07 -0.13 -0.12 -0.04 4.32 3.96 1ot3A1 THR 22 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.00 1ot3A1 VAL 23 H 0.04 0.97 0.46 -0.55 8.24 9.15 1ot3A1 VAL 23 HA 0.01 0.21 1.02 -0.75 4.13 4.61 1ot3A1 VAL 23 HB 0.05 0.01 0.14 -0.04 2.12 2.28 1ot3A1 VAL 23 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.72 1ot3A1 VAL 23 HG23 0.24 -0.00 -0.16 -0.04 0.95 0.98 1ot3A1 LEU 24 H 0.04 0.65 0.41 -0.55 8.37 8.93 1ot3A1 LEU 24 HA 0.07 0.29 1.05 -0.75 4.35 5.00 1ot3A1 LEU 24 HB2 0.12 -0.07 0.13 -0.04 1.64 1.78 1ot3A1 LEU 24 HB3 0.18 -0.06 -0.08 -0.04 1.64 1.64 1ot3A1 LEU 24 HG 0.11 0.07 -0.06 -0.04 1.64 1.72 1ot3A1 LEU 24 HD13 0.35 -0.03 -0.09 -0.04 0.93 1.13 1ot3A1 LEU 24 HD23 0.18 0.06 -0.16 -0.04 0.89 0.93 1ot3A1 ILE 25 H 0.06 0.85 0.43 -0.55 8.25 9.04 1ot3A1 ILE 25 HA 0.05 0.20 0.91 -0.75 4.18 4.59 1ot3A1 ILE 25 HB 0.07 -0.14 0.20 -0.04 1.89 1.98 1ot3A1 ILE 25 HG12 0.01 0.14 -0.10 -0.04 1.49 1.50 1ot3A1 ILE 25 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.14 1ot3A1 ILE 25 HG23 0.03 -0.00 -0.04 -0.04 0.93 0.87 1ot3A1 ILE 25 HD13 0.08 -0.00 -0.21 -0.04 0.88 0.71 1ot3A1 GLU 26 H 0.08 0.79 0.39 -0.55 8.60 9.31 1ot3A1 GLU 26 HA 0.21 0.11 1.04 -0.75 4.29 4.89 1ot3A1 GLU 26 HB2 -0.01 0.04 -0.07 -0.04 2.09 2.01 1ot3A1 GLU 26 HB3 0.27 -0.05 -0.01 -0.04 1.99 2.16 1ot3A1 GLU 26 HG2 0.14 0.04 -0.56 -0.04 2.34 1.92 1ot3A1 GLU 26 HG3 0.06 0.04 -0.17 -0.04 2.34 2.23 1ot3A1 GLY 27 H 0.24 0.31 0.21 -0.55 8.43 8.64 1ot3A1 GLY 27 HA2 0.16 0.07 0.35 -0.51 4.01 4.07 1ot3A1 GLY 27 HA3 0.08 0.12 0.38 -0.51 4.01 4.09 1ot3A1 ASN 28 H -0.05 0.20 0.09 -0.55 8.53 8.23 1ot3A1 ASN 28 HA -0.10 0.08 0.40 -0.75 4.76 4.39 1ot3A1 ASN 28 HB2 -0.02 0.01 0.05 -0.04 2.88 2.88 1ot3A1 ASN 28 HB3 0.05 0.07 -0.08 -0.04 2.79 2.79 1ot3A1 ASN 28 HD21 0.10 0.03 0.14 -0.04 7.03 7.25 1ot3A1 ASN 28 HD22 0.13 0.02 -0.02 -0.04 7.74 7.82 1ot3A1 ILE 29 H 0.17 0.12 0.10 -0.55 8.25 8.10 1ot3A1 ILE 29 HA 0.20 -0.00 0.43 -0.75 4.18 4.06 1ot3A1 ILE 29 HB 0.21 0.04 0.05 -0.04 1.89 2.15 1ot3A1 ILE 29 HG12 0.47 0.02 0.03 -0.04 1.49 1.97 1ot3A1 ILE 29 HG13 0.31 -0.07 0.12 -0.04 1.21 1.53 1ot3A1 ILE 29 HG23 0.20 0.02 -0.04 -0.04 0.93 1.06 1ot3A1 ILE 29 HD13 0.52 0.02 -0.01 -0.04 0.88 1.36 1ot3A1 GLY 30 H 0.11 0.04 0.18 -0.55 8.43 8.21 1ot3A1 GLY 30 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1ot3A1 GLY 30 HA3 0.06 0.28 0.50 -0.51 4.01 4.33 1ot3A1 SER 31 H 0.07 0.19 -0.08 -0.55 8.46 8.10 1ot3A1 SER 31 HA 0.03 0.21 0.66 -0.75 4.49 4.64 1ot3A1 SER 31 HB2 -0.00 0.22 0.12 -0.04 3.95 4.25 1ot3A1 SER 31 HB3 0.03 -0.10 -0.02 -0.04 3.93 3.80 1ot3A1 GLY 32 H 0.06 -0.05 -0.23 -0.55 8.43 7.66 1ot3A1 GLY 32 HA2 0.06 0.01 0.22 -0.51 4.01 3.79 1ot3A1 GLY 32 HA3 0.06 0.30 0.50 -0.51 4.01 4.36 1ot3A1 LYS 33 H 0.08 0.02 -0.09 -0.55 8.42 7.88 1ot3A1 LYS 33 HA 0.12 0.19 0.33 -0.75 4.32 4.21 1ot3A1 LYS 33 HB2 0.10 -0.07 0.02 -0.04 1.87 1.87 1ot3A1 LYS 33 HB3 0.10 0.05 -0.10 -0.04 1.79 1.80 1ot3A1 LYS 33 HG2 0.04 0.09 -0.18 -0.04 1.46 1.37 1ot3A1 LYS 33 HG3 0.07 -0.02 -0.21 -0.04 1.46 1.26 1ot3A1 LYS 33 HD2 0.12 0.02 -0.16 -0.04 1.69 1.62 1ot3A1 LYS 33 HD3 0.11 -0.03 -0.48 -0.04 1.68 1.24 1ot3A1 LYS 33 HE2 0.20 0.00 -0.04 -0.04 2.99 3.11 1ot3A1 LYS 33 HE3 0.13 -0.00 -0.25 -0.04 2.99 2.82 1ot3A1 THR 34 H 0.08 0.04 -0.11 -0.55 8.28 7.74 1ot3A1 THR 34 HA 0.06 0.13 0.43 -0.75 4.39 4.26 1ot3A1 THR 34 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 1ot3A1 THR 34 HG23 0.01 0.04 -0.15 -0.04 1.22 1.07 1ot3A1 THR 35 H 0.07 0.02 -0.33 -0.55 8.28 7.49 1ot3A1 THR 35 HA -0.03 0.10 0.40 -0.75 4.39 4.10 1ot3A1 THR 35 HB 0.08 0.06 0.08 -0.04 4.32 4.50 1ot3A1 THR 35 HG23 0.06 0.03 -0.14 -0.04 1.22 1.12 1ot3A1 TYR 36 H 0.24 0.45 -0.10 -0.55 8.29 8.33 1ot3A1 TYR 36 HA 0.23 0.06 0.35 -0.75 4.56 4.45 1ot3A1 TYR 36 HB2 0.12 0.11 0.08 -0.04 3.06 3.32 1ot3A1 TYR 36 HB3 0.14 -0.02 0.11 -0.04 2.98 3.17 1ot3A1 TYR 36 HD2 0.19 0.01 -0.13 -0.04 7.15 7.18 1ot3A1 TYR 36 HE2 0.21 0.01 -0.10 -0.04 6.85 6.92 1ot3A1 LEU 37 H 0.27 0.50 -0.21 -0.55 8.37 8.38 1ot3A1 LEU 37 HA 0.44 0.05 0.27 -0.75 4.35 4.36 1ot3A1 LEU 37 HB2 0.13 0.12 0.10 -0.04 1.64 1.95 1ot3A1 LEU 37 HB3 0.09 -0.01 -0.10 -0.04 1.64 1.57 1ot3A1 LEU 37 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 1ot3A1 LEU 37 HD13 0.18 -0.03 -0.05 -0.04 0.93 0.99 1ot3A1 LEU 37 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 1ot3A1 ASN 38 H -0.03 0.36 -0.55 -0.55 8.53 7.76 1ot3A1 ASN 38 HA -0.02 0.01 0.44 -0.75 4.76 4.44 1ot3A1 ASN 38 HB2 -0.30 0.25 0.17 -0.04 2.88 2.96 1ot3A1 ASN 38 HB3 -0.17 -0.06 0.02 -0.04 2.79 2.55 1ot3A1 ASN 38 HD21 -0.03 -0.06 0.00 -0.04 7.03 6.91 1ot3A1 ASN 38 HD22 -0.03 -0.04 0.05 -0.04 7.74 7.67 1ot3A1 HIS 39 H -0.29 0.43 -0.15 -0.55 8.41 7.86 1ot3A1 HIS 39 HA -0.14 0.01 0.35 -0.75 4.63 4.10 1ot3A1 HIS 39 HB2 -0.42 0.17 0.05 -0.04 3.26 3.02 1ot3A1 HIS 39 HB3 -0.29 -0.04 0.10 -0.04 3.20 2.92 1ot3A1 HIS 39 HD2 -0.14 -0.00 0.07 -0.04 6.97 6.85 1ot3A1 HIS 39 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.63 1ot3A1 PHE 40 H 0.21 0.41 -0.83 -0.55 8.34 7.58 1ot3A1 PHE 40 HA 0.19 0.16 0.74 -0.75 4.62 4.97 1ot3A1 PHE 40 HB2 0.04 0.21 0.01 -0.04 3.15 3.37 1ot3A1 PHE 40 HB3 0.11 -0.07 -0.01 -0.04 3.06 3.06 1ot3A1 PHE 40 HD2 0.04 0.02 -0.07 -0.04 7.28 7.23 1ot3A1 PHE 40 HE2 -0.24 -0.02 -0.17 -0.04 7.38 6.91 1ot3A1 PHE 40 HZ 0.08 -0.02 -0.12 -0.04 7.32 7.21 1ot3A1 GLU 41 H 0.03 0.67 -0.03 -0.55 8.60 8.73 1ot3A1 GLU 41 HA 0.03 0.03 0.46 -0.75 4.29 4.06 1ot3A1 GLU 41 HB2 -0.03 0.39 0.31 -0.04 2.09 2.72 1ot3A1 GLU 41 HB3 -0.05 -0.03 0.02 -0.04 1.99 1.88 1ot3A1 GLU 41 HG2 -0.01 -0.03 0.10 -0.04 2.34 2.35 1ot3A1 GLU 41 HG3 0.00 -0.01 0.11 -0.04 2.34 2.41 1ot3A1 LYS 42 H -0.26 0.22 -0.30 -0.55 8.42 7.53 1ot3A1 LYS 42 HA -0.15 0.09 0.46 -0.75 4.32 3.97 1ot3A1 LYS 42 HB2 -0.26 -0.00 0.17 -0.04 1.87 1.74 1ot3A1 LYS 42 HB3 -0.24 -0.01 0.07 -0.04 1.79 1.57 1ot3A1 LYS 42 HG2 -0.68 0.10 -0.06 -0.04 1.46 0.77 1ot3A1 LYS 42 HG3 -1.77 0.03 -0.29 -0.04 1.46 -0.61 1ot3A1 LYS 42 HD2 -0.33 0.02 -0.02 -0.04 1.69 1.32 1ot3A1 LYS 42 HD3 -0.25 -0.02 0.01 -0.04 1.68 1.37 1ot3A1 LYS 42 HE2 -0.17 -0.03 0.01 -0.04 2.99 2.77 1ot3A1 LYS 42 HE3 -0.15 0.02 0.01 -0.04 2.99 2.83 1ot3A1 TYR 43 H -0.03 0.40 -0.74 -0.55 8.29 7.37 1ot3A1 TYR 43 HA 0.03 0.17 0.92 -0.75 4.56 4.93 1ot3A1 TYR 43 HB2 0.12 0.18 0.00 -0.04 3.06 3.32 1ot3A1 TYR 43 HB3 0.07 -0.07 0.10 -0.04 2.98 3.03 1ot3A1 TYR 43 HD2 0.04 0.02 0.01 -0.04 7.15 7.17 1ot3A1 TYR 43 HE2 -0.10 0.02 -0.02 -0.04 6.85 6.71 1ot3A1 LYS 44 H 0.06 0.42 0.08 -0.55 8.42 8.43 1ot3A1 LYS 44 HA 0.08 0.21 0.45 -0.75 4.32 4.31 1ot3A1 LYS 44 HB2 0.03 0.04 0.18 -0.04 1.87 2.07 1ot3A1 LYS 44 HB3 0.03 -0.00 0.12 -0.04 1.79 1.90 1ot3A1 LYS 44 HG2 0.04 -0.03 0.18 -0.04 1.46 1.60 1ot3A1 LYS 44 HG3 0.05 0.00 0.21 -0.04 1.46 1.68 1ot3A1 LYS 44 HD2 0.00 0.04 0.17 -0.04 1.69 1.86 1ot3A1 LYS 44 HD3 0.01 -0.02 0.10 -0.04 1.68 1.72 1ot3A1 LYS 44 HE2 0.01 -0.02 0.09 -0.04 2.99 3.04 1ot3A1 LYS 44 HE3 -0.00 -0.05 0.08 -0.04 2.99 2.98 1ot3A1 ASN 45 H 0.08 -0.00 -0.88 -0.55 8.53 7.18 1ot3A1 ASN 45 HA 0.04 0.06 0.40 -0.75 4.76 4.50 1ot3A1 ASN 45 HB2 0.07 0.03 -0.02 -0.04 2.88 2.91 1ot3A1 ASN 45 HB3 0.04 -0.00 0.05 -0.04 2.79 2.83 1ot3A1 ASN 45 HD21 0.04 0.20 -0.15 -0.04 7.03 7.07 1ot3A1 ASN 45 HD22 0.13 0.01 0.01 -0.04 7.74 7.84 1ot3A1 ASP 46 H 0.09 0.59 0.02 -0.55 8.40 8.56 1ot3A1 ASP 46 HA 0.04 0.20 0.95 -0.75 4.63 5.07 1ot3A1 ASP 46 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 1ot3A1 ASP 46 HB3 0.03 -0.05 0.17 -0.04 2.70 2.80 1ot3A1 ILE 47 H 0.08 0.26 -0.15 -0.55 8.25 7.89 1ot3A1 ILE 47 HA 0.05 0.20 0.94 -0.75 4.18 4.62 1ot3A1 ILE 47 HB 0.15 0.00 -0.21 -0.04 1.89 1.79 1ot3A1 ILE 47 HG12 0.07 0.01 -0.15 -0.04 1.49 1.38 1ot3A1 ILE 47 HG13 0.07 -0.06 -0.60 -0.04 1.21 0.59 1ot3A1 ILE 47 HG23 0.07 -0.03 -0.43 -0.04 0.93 0.50 1ot3A1 ILE 47 HD13 0.15 -0.02 -0.12 -0.04 0.88 0.84 1ot3A1 CYS 48 H 0.04 0.66 0.27 -0.55 8.50 8.92 1ot3A1 CYS 48 HA 0.02 0.11 0.69 -0.75 4.58 4.64 1ot3A1 CYS 48 HB2 0.02 -0.03 0.11 -0.04 2.97 3.03 1ot3A1 CYS 48 HB3 0.02 -0.02 0.32 -0.04 2.97 3.24 1ot3A1 LEU 49 H 0.01 0.26 0.11 -0.55 8.37 8.20 1ot3A1 LEU 49 HA -0.03 0.20 0.88 -0.75 4.35 4.65 1ot3A1 LEU 49 HB2 0.04 0.02 -0.06 -0.04 1.64 1.60 1ot3A1 LEU 49 HB3 0.02 -0.02 0.20 -0.04 1.64 1.79 1ot3A1 LEU 49 HG 0.00 -0.08 -0.18 -0.04 1.64 1.34 1ot3A1 LEU 49 HD13 -0.10 0.04 -0.08 -0.04 0.93 0.75 1ot3A1 LEU 49 HD23 0.11 0.05 -0.18 -0.04 0.89 0.83 1ot3A1 LEU 50 H -0.04 0.66 0.23 -0.55 8.37 8.67 1ot3A1 LEU 50 HA -0.05 0.12 1.01 -0.75 4.35 4.68 1ot3A1 LEU 50 HB2 -0.06 0.02 0.18 -0.04 1.64 1.73 1ot3A1 LEU 50 HB3 -0.08 0.01 0.04 -0.04 1.64 1.58 1ot3A1 LEU 50 HG -0.03 -0.01 -0.17 -0.04 1.64 1.39 1ot3A1 LEU 50 HD13 -0.06 0.02 0.01 -0.04 0.93 0.86 1ot3A1 LEU 50 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1ot3A1 THR 51 H -0.05 0.18 0.12 -0.55 8.28 7.98 1ot3A1 THR 51 HA -0.04 0.02 0.55 -0.75 4.39 4.17 1ot3A1 THR 51 HB -0.06 -0.07 0.08 -0.04 4.32 4.23 1ot3A1 THR 51 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1ot3A1 GLU 52 H -0.06 0.02 0.17 -0.55 8.60 8.18 1ot3A1 GLU 52 HA -0.15 0.26 0.44 -0.75 4.29 4.09 1ot3A1 GLU 52 HB2 -0.01 0.10 0.10 -0.04 2.09 2.24 1ot3A1 GLU 52 HB3 -0.10 -0.13 0.14 -0.04 1.99 1.87 1ot3A1 GLU 52 HG2 -0.49 -0.12 -0.22 -0.04 2.34 1.48 1ot3A1 GLU 52 HG3 0.04 0.13 -0.03 -0.04 2.34 2.43 1ot3A1 PRO 53 HA -0.39 0.07 0.39 -0.51 4.44 4.00 1ot3A1 PRO 53 HB2 -0.59 -0.04 0.13 -0.04 2.28 1.75 1ot3A1 PRO 53 HB3 -0.29 0.04 0.16 -0.04 2.02 1.88 1ot3A1 PRO 53 HG2 -0.12 0.07 -0.07 -0.04 2.03 1.86 1ot3A1 PRO 53 HG3 -0.19 0.16 0.08 -0.04 2.03 2.05 1ot3A1 PRO 53 HD2 -0.26 0.04 0.06 -0.04 3.68 3.47 1ot3A1 PRO 53 HD3 -0.17 0.26 0.21 -0.04 3.65 3.91 1ot3A1 VAL 54 H -0.57 0.90 -0.00 -0.55 8.24 8.02 1ot3A1 VAL 54 HA -0.91 0.04 0.37 -0.75 4.13 2.88 1ot3A1 VAL 54 HB -0.18 0.05 0.06 -0.04 2.12 2.01 1ot3A1 VAL 54 HG13 0.07 -0.01 -0.06 -0.04 0.97 0.93 1ot3A1 VAL 54 HG23 -0.21 0.05 -0.04 -0.04 0.95 0.70 1ot3A1 GLU 55 H -0.26 0.19 -0.12 -0.55 8.60 7.86 1ot3A1 GLU 55 HA -0.06 0.07 0.37 -0.75 4.29 3.91 1ot3A1 GLU 55 HB2 -0.12 -0.00 0.06 -0.04 2.09 1.99 1ot3A1 GLU 55 HB3 -0.06 0.08 -0.04 -0.04 1.99 1.93 1ot3A1 GLU 55 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 1ot3A1 GLU 55 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.21 1ot3A1 LYS 56 H -0.23 0.13 -0.33 -0.55 8.42 7.44 1ot3A1 LYS 56 HA 0.07 0.18 0.47 -0.75 4.32 4.28 1ot3A1 LYS 56 HB2 -0.04 0.11 0.08 -0.04 1.87 1.98 1ot3A1 LYS 56 HB3 0.33 0.02 0.03 -0.04 1.79 2.12 1ot3A1 LYS 56 HG2 0.01 0.03 0.01 -0.04 1.46 1.48 1ot3A1 LYS 56 HG3 -0.11 -0.08 0.04 -0.04 1.46 1.27 1ot3A1 LYS 56 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 1ot3A1 LYS 56 HD3 0.08 0.01 0.02 -0.04 1.68 1.76 1ot3A1 LYS 56 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 1ot3A1 LYS 56 HE3 -0.08 -0.02 0.03 -0.04 2.99 2.88 1ot3A1 TRP 57 H -0.11 0.31 -0.24 -0.55 7.97 7.39 1ot3A1 TRP 57 HA 0.30 0.09 0.36 -0.75 4.62 4.62 1ot3A1 TRP 57 HB2 0.19 0.06 0.06 -0.04 3.23 3.49 1ot3A1 TRP 57 HB3 0.42 -0.13 0.06 -0.04 3.23 3.55 1ot3A1 TRP 57 HD1 0.21 -0.02 -0.22 -0.04 7.22 7.15 1ot3A1 TRP 57 HE1 -0.28 0.02 -0.06 -0.04 10.20 9.84 1ot3A1 TRP 57 HE3 0.20 -0.04 -0.06 -0.04 7.59 7.65 1ot3A1 TRP 57 HZ2 -0.15 0.07 -0.08 -0.04 7.44 7.23 1ot3A1 TRP 57 HZ3 0.03 -0.04 -0.10 -0.04 7.13 6.98 1ot3A1 TRP 57 HH2 -0.10 0.00 -0.11 -0.04 7.19 6.95 1ot3A1 ARG 58 H 0.15 0.39 -0.36 -0.55 8.46 8.08 1ot3A1 ARG 58 HA 0.09 -0.13 0.67 -0.75 4.34 4.21 1ot3A1 ARG 58 HB2 0.04 0.14 0.11 -0.04 1.90 2.15 1ot3A1 ARG 58 HB3 0.03 0.01 0.02 -0.04 1.80 1.81 1ot3A1 ARG 58 HG2 0.06 -0.09 0.02 -0.04 1.67 1.62 1ot3A1 ARG 58 HG3 0.12 0.00 -0.03 -0.04 1.67 1.72 1ot3A1 ARG 58 HD2 0.01 0.01 -0.09 -0.04 3.22 3.11 1ot3A1 ARG 58 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1ot3A1 ASN 59 H 0.09 0.26 -0.39 -0.55 8.53 7.94 1ot3A1 ASN 59 HA 0.00 0.22 0.76 -0.75 4.76 4.99 1ot3A1 ASN 59 HB2 0.01 0.01 -0.20 -0.04 2.88 2.65 1ot3A1 ASN 59 HB3 0.02 0.10 0.15 -0.04 2.79 3.01 1ot3A1 ASN 59 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1ot3A1 ASN 59 HD22 0.00 0.03 0.02 -0.04 7.74 7.75 1ot3A1 VAL 60 H -0.03 0.97 0.08 -0.55 8.24 8.71 1ot3A1 VAL 60 HA -0.08 0.16 0.84 -0.75 4.13 4.30 1ot3A1 VAL 60 HB -0.12 -0.05 0.18 -0.04 2.12 2.09 1ot3A1 VAL 60 HG13 -0.29 -0.00 -0.04 -0.04 0.97 0.60 1ot3A1 VAL 60 HG23 -0.29 0.01 -0.03 -0.04 0.95 0.60 1ot3A1 ASN 61 H -0.02 0.31 0.08 -0.55 8.53 8.34 1ot3A1 ASN 61 HA -0.01 0.05 0.30 -0.75 4.76 4.35 1ot3A1 ASN 61 HB2 -0.04 0.09 -0.23 -0.04 2.88 2.67 1ot3A1 ASN 61 HB3 -0.02 0.01 0.25 -0.04 2.79 3.00 1ot3A1 ASN 61 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1ot3A1 ASN 61 HD22 -0.05 -0.03 -0.13 -0.04 7.74 7.48 1ot3A1 GLY 62 H -0.02 0.04 -0.61 -0.55 8.43 7.30 1ot3A1 GLY 62 HA2 -0.02 -0.00 0.23 -0.51 4.01 3.71 1ot3A1 GLY 62 HA3 -0.02 0.23 0.78 -0.51 4.01 4.48 1ot3A1 VAL 63 H -0.04 0.56 -0.32 -0.55 8.24 7.89 1ot3A1 VAL 63 HA -0.08 0.14 0.63 -0.75 4.13 4.08 1ot3A1 VAL 63 HB -0.07 0.00 0.04 -0.04 2.12 2.05 1ot3A1 VAL 63 HG13 -0.19 -0.02 -0.14 -0.04 0.97 0.58 1ot3A1 VAL 63 HG23 -0.03 0.04 -0.05 -0.04 0.95 0.87 1ot3A1 ASN 64 H -0.14 0.17 0.11 -0.55 8.53 8.13 1ot3A1 ASN 64 HA -0.02 0.31 0.87 -0.75 4.76 5.17 1ot3A1 ASN 64 HB2 -0.04 0.24 0.14 -0.04 2.88 3.17 1ot3A1 ASN 64 HB3 -0.10 -0.06 0.27 -0.04 2.79 2.85 1ot3A1 ASN 64 HD21 -0.00 -0.07 0.05 -0.04 7.03 6.97 1ot3A1 ASN 64 HD22 -0.03 0.11 0.08 -0.04 7.74 7.85 1ot3A1 LEU 65 H 0.01 0.43 0.03 -0.55 8.37 8.30 1ot3A1 LEU 65 HA -0.25 0.05 0.41 -0.75 4.35 3.81 1ot3A1 LEU 65 HB2 0.27 0.09 0.15 -0.04 1.64 2.10 1ot3A1 LEU 65 HB3 0.29 -0.04 -0.02 -0.04 1.64 1.83 1ot3A1 LEU 65 HG -0.02 0.03 -0.04 -0.04 1.64 1.56 1ot3A1 LEU 65 HD13 0.04 0.02 -0.04 -0.04 0.93 0.90 1ot3A1 LEU 65 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.87 1ot3A1 LEU 66 H 0.08 0.47 -0.07 -0.55 8.37 8.30 1ot3A1 LEU 66 HA -0.79 0.06 0.33 -0.75 4.35 3.19 1ot3A1 LEU 66 HB2 0.29 0.02 -0.03 -0.04 1.64 1.89 1ot3A1 LEU 66 HB3 0.11 0.01 -0.05 -0.04 1.64 1.66 1ot3A1 LEU 66 HG 0.16 -0.02 -0.24 -0.04 1.64 1.51 1ot3A1 LEU 66 HD13 0.08 -0.00 -0.03 -0.04 0.93 0.94 1ot3A1 LEU 66 HD23 0.26 -0.00 -0.06 -0.04 0.89 1.05 1ot3A1 GLU 67 H -0.08 0.16 -0.30 -0.55 8.60 7.83 1ot3A1 GLU 67 HA -0.00 0.03 0.40 -0.75 4.29 3.96 1ot3A1 GLU 67 HB2 -0.05 -0.04 0.09 -0.04 2.09 2.06 1ot3A1 GLU 67 HB3 -0.12 0.14 0.13 -0.04 1.99 2.10 1ot3A1 GLU 67 HG2 -0.09 0.02 -0.22 -0.04 2.34 2.01 1ot3A1 GLU 67 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.25 1ot3A1 LEU 68 H -0.31 0.48 -0.08 -0.55 8.37 7.91 1ot3A1 LEU 68 HA -0.38 0.04 0.40 -0.75 4.35 3.66 1ot3A1 LEU 68 HB2 -0.85 0.06 0.15 -0.04 1.64 0.96 1ot3A1 LEU 68 HB3 -2.24 -0.02 -0.01 -0.04 1.64 -0.66 1ot3A1 LEU 68 HG -0.53 0.19 0.10 -0.04 1.64 1.35 1ot3A1 LEU 68 HD13 -1.45 -0.02 -0.09 -0.04 0.93 -0.67 1ot3A1 LEU 68 HD23 -0.51 -0.01 0.00 -0.04 0.89 0.33 1ot3A1 MET 69 H -0.30 0.68 -0.23 -0.55 8.47 8.08 1ot3A1 MET 69 HA 0.09 -0.05 0.19 -0.75 4.52 4.00 1ot3A1 MET 69 HB2 -0.42 0.04 -0.06 -0.04 2.15 1.67 1ot3A1 MET 69 HB3 -0.74 0.09 0.04 -0.04 2.03 1.38 1ot3A1 MET 69 HG2 -0.04 -0.09 -0.12 -0.04 2.63 2.34 1ot3A1 MET 69 HG3 -0.20 -0.04 -0.11 -0.04 2.56 2.17 1ot3A1 MET 69 HE3 -1.12 0.01 -0.10 -0.04 2.10 0.84 1ot3A1 TYR 70 H -0.09 0.42 -0.23 -0.55 8.29 7.84 1ot3A1 TYR 70 HA -0.07 0.03 0.47 -0.75 4.56 4.24 1ot3A1 TYR 70 HB2 -0.10 0.06 0.14 -0.04 3.06 3.11 1ot3A1 TYR 70 HB3 -0.06 0.08 0.02 -0.04 2.98 2.97 1ot3A1 TYR 70 HD2 -0.10 0.06 -0.04 -0.04 7.15 7.03 1ot3A1 TYR 70 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 1ot3A1 LYS 71 H 0.01 0.35 -0.24 -0.55 8.42 7.98 1ot3A1 LYS 71 HA 0.04 0.10 0.66 -0.75 4.32 4.37 1ot3A1 LYS 71 HB2 -0.03 0.03 0.11 -0.04 1.87 1.93 1ot3A1 LYS 71 HB3 0.01 -0.05 0.05 -0.04 1.79 1.77 1ot3A1 LYS 71 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 1ot3A1 LYS 71 HG3 -0.01 0.09 0.02 -0.04 1.46 1.52 1ot3A1 LYS 71 HD2 -0.07 -0.03 -0.10 -0.04 1.69 1.45 1ot3A1 LYS 71 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 1ot3A1 LYS 71 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.91 1ot3A1 LYS 71 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.86 1ot3A1 ASP 72 H 0.09 0.46 -0.24 -0.55 8.40 8.16 1ot3A1 ASP 72 HA 0.10 0.15 0.78 -0.75 4.63 4.91 1ot3A1 ASP 72 HB2 0.21 0.02 -0.21 -0.04 2.71 2.68 1ot3A1 ASP 72 HB3 0.60 -0.04 0.18 -0.04 2.70 3.40 1ot3A1 PRO 73 HA 0.06 0.02 0.51 -0.51 4.44 4.52 1ot3A1 PRO 73 HB2 0.03 -0.01 0.13 -0.04 2.28 2.39 1ot3A1 PRO 73 HB3 0.02 -0.03 0.11 -0.04 2.02 2.07 1ot3A1 PRO 73 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1ot3A1 PRO 73 HG3 -0.00 0.14 0.10 -0.04 2.03 2.23 1ot3A1 PRO 73 HD2 0.05 0.06 0.08 -0.04 3.68 3.82 1ot3A1 PRO 73 HD3 0.05 0.24 -0.44 -0.04 3.65 3.47 1ot3A1 LYS 74 H 0.04 0.15 -0.04 -0.55 8.42 8.02 1ot3A1 LYS 74 HA 0.01 0.27 0.47 -0.75 4.32 4.32 1ot3A1 LYS 74 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 1ot3A1 LYS 74 HB3 -0.01 0.01 0.05 -0.04 1.79 1.81 1ot3A1 LYS 74 HG2 0.02 -0.06 0.08 -0.04 1.46 1.47 1ot3A1 LYS 74 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 1ot3A1 LYS 74 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1ot3A1 LYS 74 HD3 0.02 0.09 0.01 -0.04 1.68 1.76 1ot3A1 LYS 74 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1ot3A1 LYS 74 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 1ot3A1 LYS 75 H 0.02 0.21 -0.42 -0.55 8.42 7.67 1ot3A1 LYS 75 HA -0.19 0.19 1.00 -0.75 4.32 4.56 1ot3A1 LYS 75 HB2 -0.15 -0.03 0.01 -0.04 1.87 1.65 1ot3A1 LYS 75 HB3 -0.17 0.06 0.07 -0.04 1.79 1.72 1ot3A1 LYS 75 HG2 -1.25 -0.01 -0.15 -0.04 1.46 0.01 1ot3A1 LYS 75 HG3 -0.44 -0.02 0.08 -0.04 1.46 1.04 1ot3A1 LYS 75 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.54 1ot3A1 LYS 75 HD3 -0.54 -0.02 -0.03 -0.04 1.68 1.04 1ot3A1 LYS 75 HE2 -0.17 -0.01 0.01 -0.04 2.99 2.78 1ot3A1 LYS 75 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.87 1ot3A1 TRP 76 H 0.15 0.55 0.19 -0.55 7.97 8.32 1ot3A1 TRP 76 HA 0.01 0.23 1.10 -0.75 4.62 5.21 1ot3A1 TRP 76 HB2 -0.05 0.16 -0.24 -0.04 3.23 3.06 1ot3A1 TRP 76 HB3 -0.03 -0.11 -0.08 -0.04 3.23 2.97 1ot3A1 TRP 76 HD1 -0.02 0.15 0.01 -0.04 7.22 7.32 1ot3A1 TRP 76 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.12 1ot3A1 TRP 76 HE3 0.01 -0.09 0.02 -0.04 7.59 7.48 1ot3A1 TRP 76 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 1ot3A1 TRP 76 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 1ot3A1 TRP 76 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 1ot3A1 ALA 77 H 0.12 0.65 0.16 -0.55 8.40 8.78 1ot3A1 ALA 77 HA 0.20 -0.04 0.36 -0.75 4.34 4.11 1ot3A1 ALA 77 HB3 0.09 0.03 0.00 -0.04 1.41 1.49 1ot3A1 MET 78 H 0.04 0.23 -0.35 -0.55 8.47 7.84 1ot3A1 MET 78 HA 0.02 0.01 0.30 -0.75 4.52 4.10 1ot3A1 MET 78 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.13 1ot3A1 MET 78 HB3 -0.05 0.14 0.06 -0.04 2.03 2.15 1ot3A1 MET 78 HG2 -0.04 0.00 -0.02 -0.04 2.63 2.54 1ot3A1 MET 78 HG3 -0.03 0.02 -0.29 -0.04 2.56 2.22 1ot3A1 MET 78 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 1ot3A1 PRO 79 HA 0.01 0.05 0.51 -0.51 4.44 4.51 1ot3A1 PRO 79 HB2 0.21 -0.00 0.01 -0.04 2.28 2.45 1ot3A1 PRO 79 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1ot3A1 PRO 79 HG2 0.44 0.10 0.14 -0.04 2.03 2.67 1ot3A1 PRO 79 HG3 -0.08 0.08 0.12 -0.04 2.03 2.11 1ot3A1 PRO 79 HD2 0.01 -0.03 -0.15 -0.04 3.68 3.47 1ot3A1 PRO 79 HD3 -0.10 0.13 0.12 -0.04 3.65 3.76 1ot3A1 PHE 80 H 0.28 0.67 -0.27 -0.55 8.34 8.46 1ot3A1 PHE 80 HA 0.00 -0.00 0.43 -0.75 4.62 4.30 1ot3A1 PHE 80 HB2 0.04 0.01 -0.02 -0.04 3.15 3.14 1ot3A1 PHE 80 HB3 -0.01 0.16 0.09 -0.04 3.06 3.27 1ot3A1 PHE 80 HD2 -0.13 0.01 -0.11 -0.04 7.28 7.01 1ot3A1 PHE 80 HE2 -0.30 -0.03 -0.09 -0.04 7.38 6.92 1ot3A1 PHE 80 HZ -0.50 -0.03 -0.09 -0.04 7.32 6.66 1ot3A1 GLN 81 H -0.03 0.79 0.02 -0.55 8.47 8.71 1ot3A1 GLN 81 HA -0.63 -0.04 0.41 -0.75 4.36 3.34 1ot3A1 GLN 81 HB2 -0.06 0.18 0.10 -0.04 2.15 2.33 1ot3A1 GLN 81 HB3 -0.11 -0.05 -0.01 -0.04 2.02 1.81 1ot3A1 GLN 81 HG2 0.07 0.09 0.05 -0.04 2.40 2.56 1ot3A1 GLN 81 HG3 0.05 -0.02 -0.06 -0.04 2.39 2.32 1ot3A1 GLN 81 HE21 -0.32 -0.06 -0.00 -0.04 6.97 6.55 1ot3A1 GLN 81 HE22 -0.25 0.02 0.11 -0.04 7.69 7.52 1ot3A1 SER 82 H -0.14 0.40 -0.43 -0.55 8.46 7.74 1ot3A1 SER 82 HA -0.29 0.03 0.41 -0.75 4.49 3.89 1ot3A1 SER 82 HB2 -0.14 0.10 0.11 -0.04 3.95 3.99 1ot3A1 SER 82 HB3 -0.10 0.15 0.17 -0.04 3.93 4.11 1ot3A1 TYR 83 H -0.06 0.50 -0.09 -0.55 8.29 8.09 1ot3A1 TYR 83 HA -0.15 0.02 0.39 -0.75 4.56 4.06 1ot3A1 TYR 83 HB2 -0.07 0.08 0.14 -0.04 3.06 3.17 1ot3A1 TYR 83 HB3 -0.20 0.08 0.11 -0.04 2.98 2.93 1ot3A1 TYR 83 HD2 0.08 -0.01 -0.04 -0.04 7.15 7.13 1ot3A1 TYR 83 HE2 0.18 0.00 -0.22 -0.04 6.85 6.77 1ot3A1 VAL 84 H -0.61 0.57 -0.20 -0.55 8.24 7.46 1ot3A1 VAL 84 HA -0.59 -0.03 0.35 -0.75 4.13 3.11 1ot3A1 VAL 84 HB -0.66 0.13 0.14 -0.04 2.12 1.69 1ot3A1 VAL 84 HG13 -0.40 -0.03 -0.17 -0.04 0.97 0.33 1ot3A1 VAL 84 HG23 -2.12 0.06 -0.04 -0.04 0.95 -1.19 1ot3A1 THR 85 H -0.31 0.63 -0.22 -0.55 8.28 7.84 1ot3A1 THR 85 HA -0.07 -0.07 0.31 -0.75 4.39 3.81 1ot3A1 THR 85 HB -0.32 0.22 0.18 -0.04 4.32 4.36 1ot3A1 THR 85 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.89 1ot3A1 LEU 86 H -0.26 0.45 -0.20 -0.55 8.37 7.81 1ot3A1 LEU 86 HA -0.15 0.04 0.41 -0.75 4.35 3.90 1ot3A1 LEU 86 HB2 -0.22 0.02 0.09 -0.04 1.64 1.50 1ot3A1 LEU 86 HB3 -0.26 0.11 0.19 -0.04 1.64 1.64 1ot3A1 LEU 86 HG -0.11 -0.01 -0.24 -0.04 1.64 1.24 1ot3A1 LEU 86 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1ot3A1 LEU 86 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1ot3A1 THR 87 H -0.30 0.64 0.02 -0.55 8.28 8.09 1ot3A1 THR 87 HA -0.13 0.04 0.40 -0.75 4.39 3.95 1ot3A1 THR 87 HB -0.08 -0.05 0.10 -0.04 4.32 4.24 1ot3A1 THR 87 HG23 -0.60 0.06 0.03 -0.04 1.22 0.67 1ot3A1 MET 88 H -0.05 0.56 -0.30 -0.55 8.47 8.14 1ot3A1 MET 88 HA -0.08 0.03 0.39 -0.75 4.52 4.10 1ot3A1 MET 88 HB2 0.00 0.21 0.03 -0.04 2.15 2.35 1ot3A1 MET 88 HB3 -0.00 0.11 -0.00 -0.04 2.03 2.10 1ot3A1 MET 88 HG2 0.00 0.00 -0.79 -0.04 2.63 1.81 1ot3A1 MET 88 HG3 -0.04 -0.09 -0.16 -0.04 2.56 2.23 1ot3A1 MET 88 HE3 0.16 -0.03 -0.12 -0.04 2.10 2.07 1ot3A1 LEU 89 H -0.03 0.44 -0.18 -0.55 8.37 8.05 1ot3A1 LEU 89 HA 0.09 0.01 0.39 -0.75 4.35 4.08 1ot3A1 LEU 89 HB2 -0.02 0.21 0.18 -0.04 1.64 1.97 1ot3A1 LEU 89 HB3 0.01 0.07 0.06 -0.04 1.64 1.74 1ot3A1 LEU 89 HG 0.05 -0.04 -0.03 -0.04 1.64 1.58 1ot3A1 LEU 89 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 1ot3A1 LEU 89 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1ot3A1 GLN 90 H -0.03 0.35 -0.32 -0.55 8.47 7.92 1ot3A1 GLN 90 HA 0.03 0.05 0.42 -0.75 4.36 4.10 1ot3A1 GLN 90 HB2 -0.04 0.11 0.20 -0.04 2.15 2.37 1ot3A1 GLN 90 HB3 -0.01 -0.04 0.00 -0.04 2.02 1.93 1ot3A1 GLN 90 HG2 0.02 -0.02 0.01 -0.04 2.40 2.36 1ot3A1 GLN 90 HG3 -0.01 0.10 0.02 -0.04 2.39 2.46 1ot3A1 GLN 90 HE21 0.04 -0.05 -0.04 -0.04 6.97 6.88 1ot3A1 GLN 90 HE22 0.02 0.01 -0.03 -0.04 7.69 7.66 1ot3A1 SER 91 H -0.08 0.37 -0.15 -0.55 8.46 8.06 1ot3A1 SER 91 HA -0.07 0.04 0.46 -0.75 4.49 4.16 1ot3A1 SER 91 HB2 -0.24 0.05 0.16 -0.04 3.95 3.87 1ot3A1 SER 91 HB3 -0.16 -0.02 0.02 -0.04 3.93 3.73 1ot3A1 HIS 92 H -0.10 0.46 -0.13 -0.55 8.41 8.09 1ot3A1 HIS 92 HA -0.05 0.00 0.34 -0.75 4.63 4.17 1ot3A1 HIS 92 HB2 -0.08 0.07 0.13 -0.04 3.26 3.34 1ot3A1 HIS 92 HB3 -0.10 0.03 0.03 -0.04 3.20 3.11 1ot3A1 HIS 92 HD2 -0.14 0.01 -0.17 -0.04 6.97 6.62 1ot3A1 HIS 92 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 1ot3A1 THR 93 H 0.02 0.28 -0.38 -0.55 8.28 7.66 1ot3A1 THR 93 HA -0.06 0.22 0.90 -0.75 4.39 4.69 1ot3A1 THR 93 HB -0.32 -0.11 0.11 -0.04 4.32 3.96 1ot3A1 THR 93 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.07 1ot3A1 ALA 94 H -0.02 0.28 -0.29 -0.55 8.40 7.83 1ot3A1 ALA 94 HA 0.00 -0.02 0.48 -0.75 4.34 4.05 1ot3A1 ALA 94 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1ot3A1 PRO 95 HA 0.00 0.16 0.55 -0.51 4.44 4.65 1ot3A1 PRO 95 HB2 0.01 -0.07 0.06 -0.04 2.28 2.24 1ot3A1 PRO 95 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1ot3A1 PRO 95 HG2 0.03 -0.05 0.10 -0.04 2.03 2.07 1ot3A1 PRO 95 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1ot3A1 PRO 95 HD2 0.01 0.01 0.24 -0.04 3.68 3.90 1ot3A1 PRO 95 HD3 0.02 0.18 0.30 -0.04 3.65 4.10 1ot3A1 THR 96 H 0.01 0.38 0.24 -0.55 8.28 8.36 1ot3A1 THR 96 HA 0.01 0.02 0.58 -0.75 4.39 4.24 1ot3A1 THR 96 HB 0.01 0.15 -0.23 -0.04 4.32 4.20 1ot3A1 THR 96 HG23 0.02 0.06 -0.08 -0.04 1.22 1.18 1ot3A1 ASN 97 H 0.02 0.10 0.14 -0.55 8.53 8.25 1ot3A1 ASN 97 HA 0.02 0.23 0.77 -0.75 4.76 5.03 1ot3A1 ASN 97 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 1ot3A1 ASN 97 HB3 0.02 0.00 0.13 -0.04 2.79 2.90 1ot3A1 ASN 97 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1ot3A1 ASN 97 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1ot3A1 LYS 98 H 0.02 -0.04 -0.10 -0.55 8.42 7.75 1ot3A1 LYS 98 HA 0.03 0.09 0.46 -0.75 4.32 4.14 1ot3A1 LYS 98 HB2 0.03 0.05 -0.04 -0.04 1.87 1.87 1ot3A1 LYS 98 HB3 0.04 0.12 -0.05 -0.04 1.79 1.85 1ot3A1 LYS 98 HG2 0.02 -0.14 -0.01 -0.04 1.46 1.28 1ot3A1 LYS 98 HG3 0.03 0.01 -0.30 -0.04 1.46 1.16 1ot3A1 LYS 98 HD2 0.04 -0.14 -0.61 -0.04 1.69 0.93 1ot3A1 LYS 98 HD3 0.03 0.00 -0.11 -0.04 1.68 1.56 1ot3A1 LYS 98 HE2 0.03 0.23 -0.05 -0.04 2.99 3.16 1ot3A1 LYS 98 HE3 0.02 -0.14 -0.05 -0.04 2.99 2.79 1ot3A1 LYS 99 H 0.03 0.21 0.21 -0.55 8.42 8.32 1ot3A1 LYS 99 HA 0.05 0.21 0.75 -0.75 4.32 4.57 1ot3A1 LYS 99 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 1ot3A1 LYS 99 HB3 0.02 -0.05 0.18 -0.04 1.79 1.90 1ot3A1 LYS 99 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1ot3A1 LYS 99 HG3 0.01 -0.04 0.05 -0.04 1.46 1.45 1ot3A1 LYS 99 HD2 0.02 -0.06 0.05 -0.04 1.69 1.67 1ot3A1 LYS 99 HD3 0.03 0.12 -0.05 -0.04 1.68 1.74 1ot3A1 LYS 99 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 1ot3A1 LYS 99 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1ot3A1 LEU 100 H 0.05 0.18 -0.03 -0.55 8.37 8.02 1ot3A1 LEU 100 HA 0.14 0.29 0.75 -0.75 4.35 4.78 1ot3A1 LEU 100 HB2 0.05 0.03 -0.11 -0.04 1.64 1.57 1ot3A1 LEU 100 HB3 0.05 -0.01 0.03 -0.04 1.64 1.68 1ot3A1 LEU 100 HG 0.08 -0.03 -0.29 -0.04 1.64 1.37 1ot3A1 LEU 100 HD13 0.22 0.04 -0.03 -0.04 0.93 1.11 1ot3A1 LEU 100 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1ot3A1 LYS 101 H 0.11 0.54 0.25 -0.55 8.42 8.77 1ot3A1 LYS 101 HA 0.02 0.16 0.97 -0.75 4.32 4.72 1ot3A1 LYS 101 HB2 0.03 0.03 -0.18 -0.04 1.87 1.72 1ot3A1 LYS 101 HB3 0.03 0.01 0.05 -0.04 1.79 1.84 1ot3A1 LYS 101 HG2 -0.00 -0.09 -0.26 -0.04 1.46 1.07 1ot3A1 LYS 101 HG3 -0.00 0.06 0.04 -0.04 1.46 1.52 1ot3A1 LYS 101 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1ot3A1 LYS 101 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 1ot3A1 LYS 101 HE2 -0.03 -0.12 -0.11 -0.04 2.99 2.69 1ot3A1 LYS 101 HE3 -0.03 -0.10 -0.06 -0.04 2.99 2.75 1ot3A1 ILE 102 H -0.02 0.64 0.28 -0.55 8.25 8.59 1ot3A1 ILE 102 HA -0.04 0.28 1.05 -0.75 4.18 4.71 1ot3A1 ILE 102 HB -0.18 -0.03 0.09 -0.04 1.89 1.72 1ot3A1 ILE 102 HG12 -0.12 0.00 -0.10 -0.04 1.49 1.23 1ot3A1 ILE 102 HG13 -0.04 -0.07 -0.40 -0.04 1.21 0.66 1ot3A1 ILE 102 HG23 -0.32 -0.02 -0.19 -0.04 0.93 0.36 1ot3A1 ILE 102 HD13 -0.43 -0.00 -0.14 -0.04 0.88 0.26 1ot3A1 MET 103 H -0.01 0.75 0.41 -0.55 8.47 9.07 1ot3A1 MET 103 HA -0.05 0.32 1.05 -0.75 4.52 5.09 1ot3A1 MET 103 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 1ot3A1 MET 103 HB3 -0.05 0.12 -0.06 -0.04 2.03 2.00 1ot3A1 MET 103 HG2 -0.11 0.02 0.03 -0.04 2.63 2.53 1ot3A1 MET 103 HG3 -0.06 0.01 -0.17 -0.04 2.56 2.30 1ot3A1 MET 103 HE3 -0.40 0.00 0.02 -0.04 2.10 1.67 1ot3A1 GLU 104 H -0.03 0.52 0.25 -0.55 8.60 8.80 1ot3A1 GLU 104 HA 0.05 0.04 0.84 -0.75 4.29 4.47 1ot3A1 GLU 104 HB2 0.02 0.05 0.09 -0.04 2.09 2.22 1ot3A1 GLU 104 HB3 -0.01 -0.14 0.30 -0.04 1.99 2.11 1ot3A1 GLU 104 HG2 0.07 0.03 -0.16 -0.04 2.34 2.23 1ot3A1 GLU 104 HG3 0.08 0.02 -0.02 -0.04 2.34 2.37 1ot3A1 ARG 105 H 0.12 0.67 0.35 -0.55 8.46 9.04 1ot3A1 ARG 105 HA 0.22 -0.03 0.42 -0.75 4.34 4.20 1ot3A1 ARG 105 HB2 0.13 0.28 0.15 -0.04 1.90 2.41 1ot3A1 ARG 105 HB3 0.17 -0.12 0.15 -0.04 1.80 1.96 1ot3A1 ARG 105 HG2 0.19 0.01 -0.05 -0.04 1.67 1.78 1ot3A1 ARG 105 HG3 0.17 -0.03 -0.11 -0.04 1.67 1.66 1ot3A1 ARG 105 HD2 0.24 -0.01 -0.02 -0.04 3.22 3.40 1ot3A1 ARG 105 HD3 0.37 -0.06 0.08 -0.04 3.22 3.58 1ot3A1 SER 106 H 0.17 0.06 0.18 -0.55 8.46 8.32 1ot3A1 SER 106 HA 0.03 0.35 0.70 -0.75 4.49 4.82 1ot3A1 SER 106 HB2 0.34 0.02 0.13 -0.04 3.95 4.40 1ot3A1 SER 106 HB3 0.28 0.23 -0.36 -0.04 3.93 4.03 1ot3A1 ILE 107 H 0.28 0.34 0.11 -0.55 8.25 8.44 1ot3A1 ILE 107 HA -0.11 0.11 0.49 -0.75 4.18 3.92 1ot3A1 ILE 107 HB -0.05 0.10 0.01 -0.04 1.89 1.91 1ot3A1 ILE 107 HG12 -0.26 -0.06 0.04 -0.04 1.49 1.17 1ot3A1 ILE 107 HG13 0.02 -0.01 0.07 -0.04 1.21 1.25 1ot3A1 ILE 107 HG23 -1.03 0.02 -0.16 -0.04 0.93 -0.27 1ot3A1 ILE 107 HD13 -0.02 0.04 -0.06 -0.04 0.88 0.80 1ot3A1 PHE 108 H -0.37 0.08 -0.22 -0.55 8.34 7.29 1ot3A1 PHE 108 HA -0.85 0.21 0.49 -0.75 4.62 3.71 1ot3A1 PHE 108 HB2 -0.05 -0.05 -0.02 -0.04 3.15 2.99 1ot3A1 PHE 108 HB3 -0.73 0.05 -0.06 -0.04 3.06 2.28 1ot3A1 PHE 108 HD2 -0.19 -0.03 -0.07 -0.04 7.28 6.95 1ot3A1 PHE 108 HE2 -0.11 0.12 -0.10 -0.04 7.38 7.25 1ot3A1 PHE 108 HZ -0.15 0.18 -0.06 -0.04 7.32 7.25 1ot3A1 SER 109 H 0.04 0.08 -0.17 -0.55 8.46 7.86 1ot3A1 SER 109 HA -0.34 0.10 0.36 -0.75 4.49 3.85 1ot3A1 SER 109 HB2 0.41 0.03 0.01 -0.04 3.95 4.36 1ot3A1 SER 109 HB3 0.48 0.05 0.07 -0.04 3.93 4.49 1ot3A1 ALA 110 H -0.10 0.33 -0.44 -0.55 8.40 7.65 1ot3A1 ALA 110 HA 0.11 -0.03 0.41 -0.75 4.34 4.08 1ot3A1 ALA 110 HB3 -0.08 0.07 0.02 -0.04 1.41 1.38 1ot3A1 ARG 111 H -0.48 0.30 -0.34 -0.55 8.46 7.40 1ot3A1 ARG 111 HA -0.30 0.05 0.52 -0.75 4.34 3.86 1ot3A1 ARG 111 HB2 -1.63 0.07 0.09 -0.04 1.90 0.39 1ot3A1 ARG 111 HB3 -1.01 0.04 0.20 -0.04 1.80 0.98 1ot3A1 ARG 111 HG2 -0.28 0.00 -0.38 -0.04 1.67 0.97 1ot3A1 ARG 111 HG3 -0.58 -0.04 -0.06 -0.04 1.67 0.95 1ot3A1 ARG 111 HD2 -0.79 0.03 -0.03 -0.04 3.22 2.38 1ot3A1 ARG 111 HD3 -0.46 0.01 -0.07 -0.04 3.22 2.66 1ot3A1 TYR 112 H -0.65 0.67 0.09 -0.55 8.29 7.85 1ot3A1 TYR 112 HA -0.24 0.11 0.41 -0.75 4.56 4.09 1ot3A1 TYR 112 HB2 -0.93 -0.03 -0.05 -0.04 3.06 2.00 1ot3A1 TYR 112 HB3 -0.49 0.02 -0.02 -0.04 2.98 2.45 1ot3A1 TYR 112 HD2 -1.44 -0.03 -0.14 -0.04 7.15 5.50 1ot3A1 TYR 112 HE2 -0.26 0.02 -0.10 -0.04 6.85 6.46 1ot3A1 CYS 113 H -0.19 0.23 -0.34 -0.55 8.50 7.66 1ot3A1 CYS 113 HA -0.19 0.22 0.93 -0.75 4.58 4.79 1ot3A1 CYS 113 HB2 -0.30 0.14 0.20 -0.04 2.97 2.97 1ot3A1 CYS 113 HB3 -0.54 -0.04 -0.01 -0.04 2.97 2.34 1ot3A1 PHE 114 H 0.05 0.41 0.12 -0.55 8.34 8.37 1ot3A1 PHE 114 HA 0.02 0.02 0.38 -0.75 4.62 4.28 1ot3A1 PHE 114 HB2 -0.02 0.09 0.23 -0.04 3.15 3.41 1ot3A1 PHE 114 HB3 0.04 -0.00 0.01 -0.04 3.06 3.07 1ot3A1 PHE 114 HD2 0.08 0.11 -0.07 -0.04 7.28 7.36 1ot3A1 PHE 114 HE2 0.21 -0.02 -0.04 -0.04 7.38 7.50 1ot3A1 PHE 114 HZ 0.22 -0.04 -0.03 -0.04 7.32 7.43 1ot3A1 VAL 115 H 0.12 0.74 0.05 -0.55 8.24 8.60 1ot3A1 VAL 115 HA 0.16 0.00 0.38 -0.75 4.13 3.92 1ot3A1 VAL 115 HB 0.14 0.17 0.19 -0.04 2.12 2.57 1ot3A1 VAL 115 HG13 0.26 -0.01 -0.16 -0.04 0.97 1.01 1ot3A1 VAL 115 HG23 0.14 0.01 -0.02 -0.04 0.95 1.04 1ot3A1 GLU 116 H 0.07 0.27 -0.39 -0.55 8.60 8.01 1ot3A1 GLU 116 HA 0.11 0.02 0.32 -0.75 4.29 3.99 1ot3A1 GLU 116 HB2 0.06 0.09 0.03 -0.04 2.09 2.23 1ot3A1 GLU 116 HB3 -0.01 0.12 -0.13 -0.04 1.99 1.94 1ot3A1 GLU 116 HG2 -0.00 0.06 0.00 -0.04 2.34 2.36 1ot3A1 GLU 116 HG3 -0.02 -0.04 -0.17 -0.04 2.34 2.07 1ot3A1 ASN 117 H -0.00 0.59 -0.25 -0.55 8.53 8.32 1ot3A1 ASN 117 HA 0.00 0.03 0.41 -0.75 4.76 4.45 1ot3A1 ASN 117 HB2 -0.09 0.07 0.04 -0.04 2.88 2.87 1ot3A1 ASN 117 HB3 -0.02 0.08 0.04 -0.04 2.79 2.85 1ot3A1 ASN 117 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1ot3A1 ASN 117 HD22 -0.24 0.01 -0.06 -0.04 7.74 7.41 1ot3A1 MET 118 H 0.10 0.47 -0.30 -0.55 8.47 8.20 1ot3A1 MET 118 HA 0.12 0.01 0.51 -0.75 4.52 4.41 1ot3A1 MET 118 HB2 0.14 0.17 0.10 -0.04 2.15 2.53 1ot3A1 MET 118 HB3 0.11 -0.12 -0.02 -0.04 2.03 1.96 1ot3A1 MET 118 HG2 0.15 -0.05 0.00 -0.04 2.63 2.69 1ot3A1 MET 118 HG3 0.22 0.03 -0.01 -0.04 2.56 2.76 1ot3A1 MET 118 HE3 0.27 -0.01 -0.06 -0.04 2.10 2.26 1ot3A1 ARG 119 H 0.03 0.42 -0.42 -0.55 8.46 7.95 1ot3A1 ARG 119 HA -0.01 0.17 0.72 -0.75 4.34 4.46 1ot3A1 ARG 119 HB2 -0.14 -0.01 0.04 -0.04 1.90 1.75 1ot3A1 ARG 119 HB3 -0.23 0.16 0.16 -0.04 1.80 1.84 1ot3A1 ARG 119 HG2 -0.25 0.00 -0.15 -0.04 1.67 1.23 1ot3A1 ARG 119 HG3 -0.32 -0.04 -0.03 -0.04 1.67 1.24 1ot3A1 ARG 119 HD2 -0.74 -0.05 -0.05 -0.04 3.22 2.34 1ot3A1 ARG 119 HD3 -2.91 -0.03 -0.06 -0.04 3.22 0.18 1ot3A1 ARG 120 H -0.03 0.42 0.02 -0.55 8.46 8.33 1ot3A1 ARG 120 HA -0.04 0.06 0.40 -0.75 4.34 4.01 1ot3A1 ARG 120 HB2 0.00 0.05 0.18 -0.04 1.90 2.09 1ot3A1 ARG 120 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.74 1ot3A1 ARG 120 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.60 1ot3A1 ARG 120 HG3 -0.05 0.15 0.08 -0.04 1.67 1.81 1ot3A1 ARG 120 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1ot3A1 ARG 120 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1ot3A1 ASN 121 H 0.04 0.37 -0.18 -0.55 8.53 8.22 1ot3A1 ASN 121 HA 0.03 0.18 0.72 -0.75 4.76 4.94 1ot3A1 ASN 121 HB2 0.07 -0.02 0.16 -0.04 2.88 3.05 1ot3A1 ASN 121 HB3 0.09 0.00 0.08 -0.04 2.79 2.92 1ot3A1 ASN 121 HD21 0.18 -0.05 -0.03 -0.04 7.03 7.09 1ot3A1 ASN 121 HD22 0.21 -0.04 -0.00 -0.04 7.74 7.87 1ot3A1 GLY 122 H 0.01 0.34 -0.71 -0.55 8.43 7.52 1ot3A1 GLY 122 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 1ot3A1 GLY 122 HA3 0.02 0.08 0.42 -0.51 4.01 4.02 1ot3A1 SER 123 H 0.05 0.04 -0.36 -0.55 8.46 7.64 1ot3A1 SER 123 HA 0.04 -0.04 0.30 -0.75 4.49 4.04 1ot3A1 SER 123 HB2 0.08 0.03 0.15 -0.04 3.95 4.17 1ot3A1 SER 123 HB3 0.07 -0.06 -0.06 -0.04 3.93 3.83 1ot3A1 LEU 124 H 0.05 0.85 -0.02 -0.55 8.37 8.71 1ot3A1 LEU 124 HA 0.05 0.12 0.87 -0.75 4.35 4.64 1ot3A1 LEU 124 HB2 0.11 0.03 -0.18 -0.04 1.64 1.56 1ot3A1 LEU 124 HB3 0.13 -0.07 -0.17 -0.04 1.64 1.48 1ot3A1 LEU 124 HG 0.10 -0.04 -0.28 -0.04 1.64 1.37 1ot3A1 LEU 124 HD13 0.15 0.02 -0.17 -0.04 0.93 0.90 1ot3A1 LEU 124 HD23 0.06 0.02 -0.27 -0.04 0.89 0.66 1ot3A1 GLU 125 H 0.03 0.14 0.14 -0.55 8.60 8.37 1ot3A1 GLU 125 HA 0.02 0.22 0.61 -0.75 4.29 4.39 1ot3A1 GLU 125 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 1ot3A1 GLU 125 HB3 0.01 -0.07 0.11 -0.04 1.99 2.01 1ot3A1 GLU 125 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1ot3A1 GLU 125 HG3 0.01 0.14 0.04 -0.04 2.34 2.48 1ot3A1 GLN 126 H 0.03 0.23 0.17 -0.55 8.47 8.36 1ot3A1 GLN 126 HA 0.10 0.09 0.31 -0.75 4.36 4.11 1ot3A1 GLN 126 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 1ot3A1 GLN 126 HB3 0.04 -0.01 0.08 -0.04 2.02 2.08 1ot3A1 GLN 126 HG2 0.04 0.05 0.00 -0.04 2.40 2.44 1ot3A1 GLN 126 HG3 0.08 -0.02 -0.08 -0.04 2.39 2.32 1ot3A1 GLN 126 HE21 0.11 0.05 -0.02 -0.04 6.97 7.07 1ot3A1 GLN 126 HE22 0.17 -0.02 0.00 -0.04 7.69 7.80 1ot3A1 GLY 127 H 0.04 0.10 -0.22 -0.55 8.43 7.80 1ot3A1 GLY 127 HA2 0.04 0.11 0.44 -0.51 4.01 4.08 1ot3A1 GLY 127 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1ot3A1 MET 128 H 0.05 0.35 -0.16 -0.55 8.47 8.16 1ot3A1 MET 128 HA 0.02 0.09 0.54 -0.75 4.52 4.42 1ot3A1 MET 128 HB2 0.05 0.07 0.15 -0.04 2.15 2.39 1ot3A1 MET 128 HB3 0.04 -0.02 -0.01 -0.04 2.03 1.99 1ot3A1 MET 128 HG2 -0.01 0.02 0.04 -0.04 2.63 2.64 1ot3A1 MET 128 HG3 0.00 -0.05 0.00 -0.04 2.56 2.47 1ot3A1 MET 128 HE3 -0.03 0.02 0.07 -0.04 2.10 2.11 1ot3A1 TYR 129 H 0.18 0.51 -0.18 -0.55 8.29 8.26 1ot3A1 TYR 129 HA 0.04 0.04 0.37 -0.75 4.56 4.25 1ot3A1 TYR 129 HB2 0.03 0.04 -0.10 -0.04 3.06 2.99 1ot3A1 TYR 129 HB3 0.03 0.07 0.00 -0.04 2.98 3.03 1ot3A1 TYR 129 HD2 0.04 0.02 -0.12 -0.04 7.15 7.05 1ot3A1 TYR 129 HE2 0.04 0.01 -0.12 -0.04 6.85 6.74 1ot3A1 ASN 130 H 0.11 0.53 -0.21 -0.55 8.53 8.41 1ot3A1 ASN 130 HA -0.16 0.04 0.34 -0.75 4.76 4.22 1ot3A1 ASN 130 HB2 0.03 0.07 0.06 -0.04 2.88 3.00 1ot3A1 ASN 130 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 1ot3A1 ASN 130 HD21 0.08 -0.06 -0.06 -0.04 7.03 6.95 1ot3A1 ASN 130 HD22 0.05 -0.04 -0.06 -0.04 7.74 7.64 1ot3A1 THR 131 H -0.01 0.31 -0.38 -0.55 8.28 7.65 1ot3A1 THR 131 HA 0.00 0.06 0.50 -0.75 4.39 4.20 1ot3A1 THR 131 HB 0.02 0.09 0.18 -0.04 4.32 4.57 1ot3A1 THR 131 HG23 0.12 -0.01 -0.09 -0.04 1.22 1.20 1ot3A1 LEU 132 H -0.05 0.48 -0.09 -0.55 8.37 8.17 1ot3A1 LEU 132 HA -0.14 0.01 0.34 -0.75 4.35 3.81 1ot3A1 LEU 132 HB2 -0.11 0.14 0.13 -0.04 1.64 1.76 1ot3A1 LEU 132 HB3 -0.20 -0.05 -0.02 -0.04 1.64 1.33 1ot3A1 LEU 132 HG -0.05 0.11 0.09 -0.04 1.64 1.75 1ot3A1 LEU 132 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 1ot3A1 LEU 132 HD23 -0.17 0.01 -0.09 -0.04 0.89 0.60 1ot3A1 GLU 133 H -0.22 0.59 -0.24 -0.55 8.60 8.18 1ot3A1 GLU 133 HA 0.11 -0.01 0.35 -0.75 4.29 3.98 1ot3A1 GLU 133 HB2 -0.31 0.04 0.11 -0.04 2.09 1.90 1ot3A1 GLU 133 HB3 -0.10 -0.01 -0.05 -0.04 1.99 1.79 1ot3A1 GLU 133 HG2 -0.84 0.04 -0.03 -0.04 2.34 1.46 1ot3A1 GLU 133 HG3 -0.62 -0.02 -0.07 -0.04 2.34 1.58 1ot3A1 GLU 134 H -0.05 0.52 -0.27 -0.55 8.60 8.26 1ot3A1 GLU 134 HA -0.02 0.01 0.42 -0.75 4.29 3.94 1ot3A1 GLU 134 HB2 -0.09 0.13 0.20 -0.04 2.09 2.28 1ot3A1 GLU 134 HB3 -0.17 -0.06 0.04 -0.04 1.99 1.75 1ot3A1 GLU 134 HG2 -0.05 0.42 0.18 -0.04 2.34 2.84 1ot3A1 GLU 134 HG3 -0.07 -0.09 0.02 -0.04 2.34 2.16 1ot3A1 TRP 135 H 0.13 0.52 -0.15 -0.55 7.97 7.92 1ot3A1 TRP 135 HA 0.01 0.03 0.52 -0.75 4.62 4.42 1ot3A1 TRP 135 HB2 -0.28 0.14 0.18 -0.04 3.23 3.22 1ot3A1 TRP 135 HB3 -0.18 -0.03 -0.02 -0.04 3.23 2.96 1ot3A1 TRP 135 HD1 -0.13 0.09 -0.06 -0.04 7.22 7.08 1ot3A1 TRP 135 HE1 -0.09 -0.02 -0.03 -0.04 10.20 10.01 1ot3A1 TRP 135 HE3 0.08 -0.02 0.01 -0.04 7.59 7.63 1ot3A1 TRP 135 HZ2 -0.08 -0.01 -0.02 -0.04 7.44 7.29 1ot3A1 TRP 135 HZ3 0.10 0.01 -0.02 -0.04 7.13 7.18 1ot3A1 TRP 135 HH2 -0.05 0.01 -0.02 -0.04 7.19 7.09 1ot3A1 TYR 136 H 0.00 0.50 -0.12 -0.55 8.29 8.12 1ot3A1 TYR 136 HA 0.05 0.00 0.39 -0.75 4.56 4.25 1ot3A1 TYR 136 HB2 -0.02 0.16 0.13 -0.04 3.06 3.28 1ot3A1 TYR 136 HB3 -0.04 -0.04 0.01 -0.04 2.98 2.87 1ot3A1 TYR 136 HD2 -0.09 -0.00 -0.08 -0.04 7.15 6.94 1ot3A1 TYR 136 HE2 -0.12 -0.04 -0.06 -0.04 6.85 6.59 1ot3A1 LYS 137 H 0.13 0.38 -0.33 -0.55 8.42 8.04 1ot3A1 LYS 137 HA 0.08 0.07 0.46 -0.75 4.32 4.17 1ot3A1 LYS 137 HB2 0.05 0.06 0.13 -0.04 1.87 2.07 1ot3A1 LYS 137 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 1ot3A1 LYS 137 HG2 0.05 -0.03 -0.02 -0.04 1.46 1.42 1ot3A1 LYS 137 HG3 0.08 0.10 0.01 -0.04 1.46 1.61 1ot3A1 LYS 137 HD2 0.03 -0.06 -0.10 -0.04 1.69 1.51 1ot3A1 LYS 137 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.49 1ot3A1 LYS 137 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1ot3A1 LYS 137 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1ot3A1 PHE 138 H 0.17 0.53 -0.04 -0.55 8.34 8.45 1ot3A1 PHE 138 HA -0.04 0.04 0.45 -0.75 4.62 4.32 1ot3A1 PHE 138 HB2 -0.19 -0.01 0.13 -0.04 3.15 3.04 1ot3A1 PHE 138 HB3 -0.15 0.07 0.19 -0.04 3.06 3.14 1ot3A1 PHE 138 HD2 -0.06 0.02 -0.03 -0.04 7.28 7.17 1ot3A1 PHE 138 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 1ot3A1 PHE 138 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.23 1ot3A1 ILE 139 H 0.19 0.60 -0.18 -0.55 8.25 8.32 1ot3A1 ILE 139 HA -0.11 -0.07 0.45 -0.75 4.18 3.70 1ot3A1 ILE 139 HB 0.14 0.07 0.12 -0.04 1.89 2.18 1ot3A1 ILE 139 HG12 0.25 -0.07 0.02 -0.04 1.49 1.64 1ot3A1 ILE 139 HG13 0.43 0.14 0.07 -0.04 1.21 1.81 1ot3A1 ILE 139 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1ot3A1 ILE 139 HD13 0.15 -0.04 -0.11 -0.04 0.88 0.84 1ot3A1 GLU 140 H 0.04 0.44 -0.19 -0.55 8.60 8.34 1ot3A1 GLU 140 HA -0.00 0.08 0.30 -0.75 4.29 3.92 1ot3A1 GLU 140 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 1ot3A1 GLU 140 HB3 0.05 0.00 0.12 -0.04 1.99 2.11 1ot3A1 GLU 140 HG2 0.04 0.19 0.15 -0.04 2.34 2.68 1ot3A1 GLU 140 HG3 0.02 0.02 -0.29 -0.04 2.34 2.04 1ot3A1 GLU 141 H -0.08 0.20 -0.60 -0.55 8.60 7.57 1ot3A1 GLU 141 HA -0.03 0.05 0.57 -0.75 4.29 4.13 1ot3A1 GLU 141 HB2 -0.12 0.08 0.14 -0.04 2.09 2.14 1ot3A1 GLU 141 HB3 -0.06 -0.09 0.03 -0.04 1.99 1.83 1ot3A1 GLU 141 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.24 1ot3A1 GLU 141 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 1ot3A1 SER 142 H -0.25 0.30 -0.23 -0.55 8.46 7.72 1ot3A1 SER 142 HA -0.11 0.12 0.86 -0.75 4.49 4.60 1ot3A1 SER 142 HB2 -0.41 -0.27 0.29 -0.04 3.95 3.52 1ot3A1 SER 142 HB3 -0.20 -0.06 0.10 -0.04 3.93 3.73 1ot3A1 ILE 143 H -0.10 0.01 0.19 -0.55 8.25 7.79 1ot3A1 ILE 143 HA 0.14 -0.13 0.46 -0.75 4.18 3.89 1ot3A1 ILE 143 HB 0.02 0.02 0.10 -0.04 1.89 1.99 1ot3A1 ILE 143 HG12 0.18 -0.02 0.03 -0.04 1.49 1.64 1ot3A1 ILE 143 HG13 0.34 -0.01 0.09 -0.04 1.21 1.59 1ot3A1 ILE 143 HG23 0.04 0.01 -0.22 -0.04 0.93 0.71 1ot3A1 ILE 143 HD13 0.03 -0.04 0.11 -0.04 0.88 0.94 1ot3A1 HIS 144 H 0.09 0.73 0.25 -0.55 8.41 8.93 1ot3A1 HIS 144 HA -0.03 0.12 0.63 -0.75 4.63 4.59 1ot3A1 HIS 144 HB2 -0.03 -0.05 -0.14 -0.04 3.26 3.00 1ot3A1 HIS 144 HB3 -0.08 0.16 -0.12 -0.04 3.20 3.12 1ot3A1 HIS 144 HD2 -0.05 0.19 -0.12 -0.04 6.97 6.95 1ot3A1 HIS 144 HE1 -0.01 0.01 -0.09 -0.04 7.75 7.62 1ot3A1 VAL 145 H -0.29 0.20 0.05 -0.55 8.24 7.65 1ot3A1 VAL 145 HA -0.35 0.24 0.95 -0.75 4.13 4.22 1ot3A1 VAL 145 HB -0.11 -0.00 0.08 -0.04 2.12 2.04 1ot3A1 VAL 145 HG13 -0.63 -0.03 -0.18 -0.04 0.97 0.09 1ot3A1 VAL 145 HG23 -0.27 0.03 -0.31 -0.04 0.95 0.36 1ot3A1 GLN 146 H -0.34 0.27 0.01 -0.55 8.47 7.86 1ot3A1 GLN 146 HA -0.15 0.02 0.44 -0.75 4.36 3.91 1ot3A1 GLN 146 HB2 -0.06 0.03 0.08 -0.04 2.15 2.16 1ot3A1 GLN 146 HB3 -0.03 0.04 0.10 -0.04 2.02 2.08 1ot3A1 GLN 146 HG2 0.01 0.32 -0.12 -0.04 2.40 2.57 1ot3A1 GLN 146 HG3 -0.07 -0.18 -0.10 -0.04 2.39 1.99 1ot3A1 GLN 146 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1ot3A1 GLN 146 HE22 -0.09 -0.13 -0.07 -0.04 7.69 7.36 1ot3A1 ALA 147 H -0.07 0.24 0.13 -0.55 8.40 8.16 1ot3A1 ALA 147 HA -0.03 0.08 0.61 -0.75 4.34 4.25 1ot3A1 ALA 147 HB3 0.04 0.01 -0.07 -0.04 1.41 1.34 1ot3A1 ASP 148 H -0.26 0.58 0.36 -0.55 8.40 8.53 1ot3A1 ASP 148 HA -0.19 0.23 1.01 -0.75 4.63 4.93 1ot3A1 ASP 148 HB2 -1.60 0.03 0.10 -0.04 2.71 1.19 1ot3A1 ASP 148 HB3 -0.69 -0.00 0.15 -0.04 2.70 2.11 1ot3A1 LEU 149 H -0.13 0.33 0.33 -0.55 8.37 8.36 1ot3A1 LEU 149 HA -0.01 0.22 0.63 -0.75 4.35 4.43 1ot3A1 LEU 149 HB2 0.15 0.12 -0.18 -0.04 1.64 1.68 1ot3A1 LEU 149 HB3 0.11 -0.06 -0.07 -0.04 1.64 1.58 1ot3A1 LEU 149 HG 0.07 -0.04 -0.31 -0.04 1.64 1.32 1ot3A1 LEU 149 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 1ot3A1 LEU 149 HD23 0.15 -0.01 -0.12 -0.04 0.89 0.88 1ot3A1 ILE 150 H -0.02 0.44 0.25 -0.55 8.25 8.37 1ot3A1 ILE 150 HA 0.01 0.24 1.14 -0.75 4.18 4.82 1ot3A1 ILE 150 HB -0.15 0.07 0.14 -0.04 1.89 1.91 1ot3A1 ILE 150 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 1ot3A1 ILE 150 HG13 -0.03 -0.00 -0.45 -0.04 1.21 0.69 1ot3A1 ILE 150 HG23 -0.18 -0.02 -0.25 -0.04 0.93 0.43 1ot3A1 ILE 150 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.51 1ot3A1 ILE 151 H 0.03 0.67 0.31 -0.55 8.25 8.71 1ot3A1 ILE 151 HA 0.03 0.25 1.10 -0.75 4.18 4.80 1ot3A1 ILE 151 HB 0.05 -0.05 0.14 -0.04 1.89 1.99 1ot3A1 ILE 151 HG12 0.08 0.04 -0.04 -0.04 1.49 1.54 1ot3A1 ILE 151 HG13 0.09 -0.05 -0.22 -0.04 1.21 0.99 1ot3A1 ILE 151 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1ot3A1 ILE 151 HD13 0.22 0.00 -0.10 -0.04 0.88 0.97 1ot3A1 TYR 152 H 0.07 0.77 0.29 -0.55 8.29 8.87 1ot3A1 TYR 152 HA -0.08 0.19 0.91 -0.75 4.56 4.82 1ot3A1 TYR 152 HB2 -0.18 -0.00 -0.04 -0.04 3.06 2.80 1ot3A1 TYR 152 HB3 -0.12 0.06 0.14 -0.04 2.98 3.02 1ot3A1 TYR 152 HD2 -0.10 0.16 -0.15 -0.04 7.15 7.01 1ot3A1 TYR 152 HE2 -0.14 -0.05 -0.17 -0.04 6.85 6.45 1ot3A1 LEU 153 H 0.09 0.66 0.30 -0.55 8.37 8.87 1ot3A1 LEU 153 HA -0.19 0.15 0.62 -0.75 4.35 4.17 1ot3A1 LEU 153 HB2 -0.04 -0.12 0.17 -0.04 1.64 1.61 1ot3A1 LEU 153 HB3 -0.10 0.12 0.01 -0.04 1.64 1.62 1ot3A1 LEU 153 HG -0.18 0.04 -0.07 -0.04 1.64 1.39 1ot3A1 LEU 153 HD13 -0.17 -0.02 -0.23 -0.04 0.93 0.46 1ot3A1 LEU 153 HD23 -0.46 0.01 -0.20 -0.04 0.89 0.21 1ot3A1 ARG 154 H -0.57 0.50 0.06 -0.55 8.46 7.90 1ot3A1 ARG 154 HA -0.66 -0.06 0.41 -0.75 4.34 3.28 1ot3A1 ARG 154 HB2 -0.91 0.04 0.05 -0.04 1.90 1.04 1ot3A1 ARG 154 HB3 -0.31 0.03 0.08 -0.04 1.80 1.56 1ot3A1 ARG 154 HG2 -0.06 -0.07 -0.20 -0.04 1.67 1.30 1ot3A1 ARG 154 HG3 -0.18 -0.03 -0.01 -0.04 1.67 1.40 1ot3A1 ARG 154 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.11 1ot3A1 ARG 154 HD3 -0.16 0.05 -0.05 -0.04 3.22 3.02 1ot3A1 THR 155 H 0.00 0.24 0.23 -0.55 8.28 8.21 1ot3A1 THR 155 HA -0.04 0.07 0.80 -0.75 4.39 4.47 1ot3A1 THR 155 HB -0.00 -0.03 0.02 -0.04 4.32 4.26 1ot3A1 THR 155 HG23 -0.03 0.07 -0.20 -0.04 1.22 1.01 1ot3A1 SER 156 H -0.04 0.11 0.15 -0.55 8.46 8.13 1ot3A1 SER 156 HA -0.33 0.21 0.53 -0.75 4.49 4.15 1ot3A1 SER 156 HB2 -0.11 0.05 0.14 -0.04 3.95 3.99 1ot3A1 SER 156 HB3 -0.07 0.10 0.13 -0.04 3.93 4.05 1ot3A1 PRO 157 HA 0.01 0.10 0.36 -0.51 4.44 4.40 1ot3A1 PRO 157 HB2 -0.04 0.02 0.02 -0.04 2.28 2.24 1ot3A1 PRO 157 HB3 0.01 0.04 -0.10 -0.04 2.02 1.93 1ot3A1 PRO 157 HG2 -0.13 0.08 0.10 -0.04 2.03 2.04 1ot3A1 PRO 157 HG3 -0.15 0.12 0.06 -0.04 2.03 2.02 1ot3A1 PRO 157 HD2 -0.24 0.08 0.22 -0.04 3.68 3.70 1ot3A1 PRO 157 HD3 -0.86 0.19 0.27 -0.04 3.65 3.21 1ot3A1 GLU 158 H -0.04 0.12 -0.23 -0.55 8.60 7.89 1ot3A1 GLU 158 HA 0.02 0.10 0.37 -0.75 4.29 4.03 1ot3A1 GLU 158 HB2 -0.01 -0.07 0.05 -0.04 2.09 2.03 1ot3A1 GLU 158 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 1ot3A1 GLU 158 HG2 -0.02 0.07 0.02 -0.04 2.34 2.36 1ot3A1 GLU 158 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1ot3A1 VAL 159 H 0.00 0.06 -0.18 -0.55 8.24 7.57 1ot3A1 VAL 159 HA 0.04 0.09 0.44 -0.75 4.13 3.95 1ot3A1 VAL 159 HB 0.00 0.00 0.11 -0.04 2.12 2.20 1ot3A1 VAL 159 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 1ot3A1 VAL 159 HG23 0.00 -0.01 0.04 -0.04 0.95 0.94 1ot3A1 ALA 160 H 0.04 0.48 -0.19 -0.55 8.40 8.18 1ot3A1 ALA 160 HA 0.05 0.28 0.43 -0.75 4.34 4.34 1ot3A1 ALA 160 HB3 0.07 0.06 -0.04 -0.04 1.41 1.46 1ot3A1 TYR 161 H 0.18 0.62 -0.14 -0.55 8.29 8.40 1ot3A1 TYR 161 HA 0.04 0.02 0.41 -0.75 4.56 4.28 1ot3A1 TYR 161 HB2 0.03 0.01 0.13 -0.04 3.06 3.20 1ot3A1 TYR 161 HB3 0.02 0.10 0.16 -0.04 2.98 3.21 1ot3A1 TYR 161 HD2 0.04 -0.01 -0.15 -0.04 7.15 6.99 1ot3A1 TYR 161 HE2 0.03 0.13 -0.02 -0.04 6.85 6.95 1ot3A1 GLU 162 H 0.15 0.46 -0.18 -0.55 8.60 8.49 1ot3A1 GLU 162 HA 0.07 0.03 0.42 -0.75 4.29 4.05 1ot3A1 GLU 162 HB2 0.09 0.10 0.17 -0.04 2.09 2.41 1ot3A1 GLU 162 HB3 0.05 0.07 0.09 -0.04 1.99 2.16 1ot3A1 GLU 162 HG2 0.05 -0.03 0.00 -0.04 2.34 2.32 1ot3A1 GLU 162 HG3 0.03 -0.00 -0.03 -0.04 2.34 2.31 1ot3A1 ARG 163 H 0.02 0.49 -0.21 -0.55 8.46 8.20 1ot3A1 ARG 163 HA 0.00 0.03 0.42 -0.75 4.34 4.04 1ot3A1 ARG 163 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 1ot3A1 ARG 163 HB3 0.02 0.18 0.20 -0.04 1.80 2.15 1ot3A1 ARG 163 HG2 0.02 -0.08 -0.15 -0.04 1.67 1.42 1ot3A1 ARG 163 HG3 0.02 -0.00 -0.00 -0.04 1.67 1.65 1ot3A1 ARG 163 HD2 0.03 0.38 -0.16 -0.04 3.22 3.43 1ot3A1 ARG 163 HD3 0.04 -0.27 -0.15 -0.04 3.22 2.80 1ot3A1 ILE 164 H -0.05 0.48 -0.15 -0.55 8.25 7.98 1ot3A1 ILE 164 HA -0.04 -0.06 0.41 -0.75 4.18 3.73 1ot3A1 ILE 164 HB -0.20 0.17 0.09 -0.04 1.89 1.91 1ot3A1 ILE 164 HG12 0.01 -0.20 -0.09 -0.04 1.49 1.18 1ot3A1 ILE 164 HG13 -0.00 0.21 0.07 -0.04 1.21 1.44 1ot3A1 ILE 164 HG23 -0.09 -0.01 -0.13 -0.04 0.93 0.67 1ot3A1 ILE 164 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.61 1ot3A1 ARG 165 H -0.16 0.36 -0.28 -0.55 8.46 7.83 1ot3A1 ARG 165 HA -0.14 0.05 0.44 -0.75 4.34 3.94 1ot3A1 ARG 165 HB2 -0.23 0.02 0.12 -0.04 1.90 1.77 1ot3A1 ARG 165 HB3 -0.06 0.16 0.20 -0.04 1.80 2.06 1ot3A1 ARG 165 HG2 -0.02 0.02 -0.20 -0.04 1.67 1.42 1ot3A1 ARG 165 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 1ot3A1 ARG 165 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.22 1ot3A1 ARG 165 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1ot3A1 GLN 166 H -0.03 0.35 -0.17 -0.55 8.47 8.07 1ot3A1 GLN 166 HA -0.02 0.06 0.48 -0.75 4.36 4.13 1ot3A1 GLN 166 HB2 -0.01 0.04 0.05 -0.04 2.15 2.20 1ot3A1 GLN 166 HB3 -0.00 -0.08 0.15 -0.04 2.02 2.05 1ot3A1 GLN 166 HG2 -0.00 0.32 0.11 -0.04 2.40 2.78 1ot3A1 GLN 166 HG3 0.01 -0.08 0.01 -0.04 2.39 2.28 1ot3A1 GLN 166 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 1ot3A1 GLN 166 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1ot3A1 ARG 167 H -0.03 0.33 -0.61 -0.55 8.46 7.59 1ot3A1 ARG 167 HA -0.01 0.10 0.90 -0.75 4.34 4.57 1ot3A1 ARG 167 HB2 -0.02 0.10 0.02 -0.04 1.90 1.96 1ot3A1 ARG 167 HB3 -0.01 -0.16 0.10 -0.04 1.80 1.69 1ot3A1 ARG 167 HG2 -0.00 -0.04 -0.11 -0.04 1.67 1.48 1ot3A1 ARG 167 HG3 -0.01 0.50 0.04 -0.04 1.67 2.16 1ot3A1 ARG 167 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.08 1ot3A1 ARG 167 HD3 0.01 -0.07 -0.07 -0.04 3.22 3.05 1ot3A1 ALA 168 H -0.01 0.02 0.11 -0.55 8.40 7.96 1ot3A1 ALA 168 HA -0.02 0.05 0.33 -0.75 4.34 3.95 1ot3A1 ALA 168 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1ot3A1 ARG 169 H -0.02 0.07 0.16 -0.55 8.46 8.12 1ot3A1 ARG 169 HA -0.05 0.11 0.57 -0.75 4.34 4.22 1ot3A1 ARG 169 HB2 -0.03 0.06 0.13 -0.04 1.90 2.02 1ot3A1 ARG 169 HB3 -0.03 -0.06 0.18 -0.04 1.80 1.86 1ot3A1 ARG 169 HG2 -0.04 -0.03 -0.31 -0.04 1.67 1.25 1ot3A1 ARG 169 HG3 -0.05 0.03 -0.01 -0.04 1.67 1.60 1ot3A1 ARG 169 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 1ot3A1 ARG 169 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.08 1ot3A1 SER 170 H -0.06 0.13 0.22 -0.55 8.46 8.20 1ot3A1 SER 170 HA -0.04 0.25 0.82 -0.75 4.49 4.77 1ot3A1 SER 170 HB2 -0.04 0.15 0.04 -0.04 3.95 4.07 1ot3A1 SER 170 HB3 -0.05 -0.28 0.13 -0.04 3.93 3.69 1ot3A1 GLU 171 H -0.05 0.14 0.12 -0.55 8.60 8.27 1ot3A1 GLU 171 HA -0.12 0.20 0.45 -0.75 4.29 4.07 1ot3A1 GLU 171 HB2 0.00 -0.06 0.02 -0.04 2.09 2.01 1ot3A1 GLU 171 HB3 0.03 0.11 -0.01 -0.04 1.99 2.07 1ot3A1 GLU 171 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.19 1ot3A1 GLU 171 HG3 -0.03 0.08 -0.01 -0.04 2.34 2.34 1ot3A1 GLU 172 H -0.23 0.04 -0.11 -0.55 8.60 7.76 1ot3A1 GLU 172 HA -1.14 0.19 0.55 -0.75 4.29 3.13 1ot3A1 GLU 172 HB2 -0.03 0.01 0.08 -0.04 2.09 2.12 1ot3A1 GLU 172 HB3 -0.10 -0.02 0.04 -0.04 1.99 1.86 1ot3A1 GLU 172 HG2 -0.08 -0.03 -0.13 -0.04 2.34 2.06 1ot3A1 GLU 172 HG3 -0.01 0.06 -0.25 -0.04 2.34 2.09 1ot3A1 SER 173 H -0.18 0.16 -0.53 -0.55 8.46 7.37 1ot3A1 SER 173 HA -0.11 0.08 0.26 -0.75 4.49 3.96 1ot3A1 SER 173 HB2 -0.09 0.19 0.03 -0.04 3.95 4.03 1ot3A1 SER 173 HB3 -0.08 0.10 0.07 -0.04 3.93 3.98 1ot3A1 CYS 174 H -0.17 0.05 -0.78 -0.55 8.50 7.05 1ot3A1 CYS 174 HA -0.02 0.17 0.65 -0.75 4.58 4.63 1ot3A1 CYS 174 HB2 -0.03 -0.01 0.03 -0.04 2.97 2.92 1ot3A1 CYS 174 HB3 -0.05 0.00 -0.02 -0.04 2.97 2.86 1ot3A1 VAL 175 H -0.05 0.46 -0.08 -0.55 8.24 8.02 1ot3A1 VAL 175 HA -0.01 0.06 0.39 -0.75 4.13 3.81 1ot3A1 VAL 175 HB 0.42 -0.07 0.04 -0.04 2.12 2.47 1ot3A1 VAL 175 HG13 0.16 0.02 0.10 -0.04 0.97 1.21 1ot3A1 VAL 175 HG23 0.21 0.02 -0.04 -0.04 0.95 1.09 1ot3A1 PRO 176 HA 0.15 0.17 0.55 -0.51 4.44 4.81 1ot3A1 PRO 176 HB2 0.12 -0.22 0.11 -0.04 2.28 2.25 1ot3A1 PRO 176 HB3 0.07 0.07 0.17 -0.04 2.02 2.29 1ot3A1 PRO 176 HG2 0.04 0.05 0.12 -0.04 2.03 2.20 1ot3A1 PRO 176 HG3 0.05 0.18 0.13 -0.04 2.03 2.35 1ot3A1 PRO 176 HD2 -0.00 -0.02 0.26 -0.04 3.68 3.88 1ot3A1 PRO 176 HD3 -0.01 0.28 0.26 -0.04 3.65 4.14 1ot3A1 LEU 177 H -0.03 0.24 0.19 -0.55 8.37 8.23 1ot3A1 LEU 177 HA 0.09 0.10 0.40 -0.75 4.35 4.19 1ot3A1 LEU 177 HB2 -0.54 0.10 0.13 -0.04 1.64 1.29 1ot3A1 LEU 177 HB3 -0.15 -0.00 0.13 -0.04 1.64 1.58 1ot3A1 LEU 177 HG -0.05 -0.03 -0.22 -0.04 1.64 1.30 1ot3A1 LEU 177 HD13 -0.08 -0.02 -0.09 -0.04 0.93 0.69 1ot3A1 LEU 177 HD23 -0.15 0.02 -0.03 -0.04 0.89 0.70 1ot3A1 LYS 178 H 0.05 0.11 -0.26 -0.55 8.42 7.77 1ot3A1 LYS 178 HA 0.05 0.07 0.35 -0.75 4.32 4.05 1ot3A1 LYS 178 HB2 0.05 0.04 0.08 -0.04 1.87 1.99 1ot3A1 LYS 178 HB3 0.09 -0.00 0.04 -0.04 1.79 1.88 1ot3A1 LYS 178 HG2 0.07 0.06 -0.02 -0.04 1.46 1.52 1ot3A1 LYS 178 HG3 0.10 0.00 -0.22 -0.04 1.46 1.30 1ot3A1 LYS 178 HD2 0.05 -0.06 0.07 -0.04 1.69 1.71 1ot3A1 LYS 178 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1ot3A1 LYS 178 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 1ot3A1 LYS 178 HE3 0.03 0.02 -0.00 -0.04 2.99 3.00 1ot3A1 TYR 179 H 0.25 0.30 -0.34 -0.55 8.29 7.95 1ot3A1 TYR 179 HA 0.08 0.07 0.47 -0.75 4.56 4.43 1ot3A1 TYR 179 HB2 0.11 0.00 0.15 -0.04 3.06 3.28 1ot3A1 TYR 179 HB3 0.14 0.16 0.11 -0.04 2.98 3.35 1ot3A1 TYR 179 HD2 0.15 0.02 -0.02 -0.04 7.15 7.25 1ot3A1 TYR 179 HE2 0.23 0.00 -0.04 -0.04 6.85 7.00 1ot3A1 LEU 180 H 0.23 0.42 -0.08 -0.55 8.37 8.40 1ot3A1 LEU 180 HA 0.04 -0.02 0.41 -0.75 4.35 4.02 1ot3A1 LEU 180 HB2 0.14 0.10 0.09 -0.04 1.64 1.93 1ot3A1 LEU 180 HB3 0.12 -0.04 0.07 -0.04 1.64 1.75 1ot3A1 LEU 180 HG 0.29 0.11 -0.04 -0.04 1.64 1.96 1ot3A1 LEU 180 HD13 0.27 0.02 -0.08 -0.04 0.93 1.09 1ot3A1 LEU 180 HD23 0.20 0.00 -0.05 -0.04 0.89 1.01 1ot3A1 GLN 181 H 0.08 0.47 -0.40 -0.55 8.47 8.08 1ot3A1 GLN 181 HA 0.07 -0.04 0.46 -0.75 4.36 4.11 1ot3A1 GLN 181 HB2 0.04 0.19 0.15 -0.04 2.15 2.50 1ot3A1 GLN 181 HB3 0.05 0.13 0.09 -0.04 2.02 2.25 1ot3A1 GLN 181 HG2 0.05 0.01 0.03 -0.04 2.40 2.44 1ot3A1 GLN 181 HG3 0.01 -0.09 0.08 -0.04 2.39 2.35 1ot3A1 GLN 181 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.90 1ot3A1 GLN 181 HE22 -0.02 -0.06 0.00 -0.04 7.69 7.57 1ot3A1 GLU 182 H 0.04 0.46 -0.14 -0.55 8.60 8.41 1ot3A1 GLU 182 HA 0.04 0.04 0.47 -0.75 4.29 4.08 1ot3A1 GLU 182 HB2 -0.05 0.08 0.21 -0.04 2.09 2.30 1ot3A1 GLU 182 HB3 -0.01 -0.03 0.07 -0.04 1.99 1.98 1ot3A1 GLU 182 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 1ot3A1 GLU 182 HG3 0.06 0.31 0.16 -0.04 2.34 2.83 1ot3A1 LEU 183 H -0.11 0.55 -0.04 -0.55 8.37 8.22 1ot3A1 LEU 183 HA -0.13 0.06 0.38 -0.75 4.35 3.91 1ot3A1 LEU 183 HB2 -0.06 0.07 0.13 -0.04 1.64 1.74 1ot3A1 LEU 183 HB3 -0.08 -0.09 0.01 -0.04 1.64 1.44 1ot3A1 LEU 183 HG -0.56 0.21 0.04 -0.04 1.64 1.29 1ot3A1 LEU 183 HD13 -0.26 -0.02 -0.03 -0.04 0.93 0.58 1ot3A1 LEU 183 HD23 -0.57 -0.01 -0.11 -0.04 0.89 0.16 1ot3A1 HIS 184 H 0.15 0.56 -0.26 -0.55 8.41 8.32 1ot3A1 HIS 184 HA 0.12 -0.04 0.42 -0.75 4.63 4.38 1ot3A1 HIS 184 HB2 0.05 0.03 0.16 -0.04 3.26 3.47 1ot3A1 HIS 184 HB3 0.05 0.17 0.24 -0.04 3.20 3.62 1ot3A1 HIS 184 HD2 0.06 0.05 -0.08 -0.04 6.97 6.95 1ot3A1 HIS 184 HE1 0.02 -0.05 -0.11 -0.04 7.75 7.57 1ot3A1 GLU 185 H 0.12 0.53 -0.09 -0.55 8.60 8.62 1ot3A1 GLU 185 HA -0.01 0.00 0.46 -0.75 4.29 3.99 1ot3A1 GLU 185 HB2 0.06 0.15 0.18 -0.04 2.09 2.44 1ot3A1 GLU 185 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1ot3A1 GLU 185 HG2 0.17 0.08 0.10 -0.04 2.34 2.65 1ot3A1 GLU 185 HG3 0.09 0.01 0.05 -0.04 2.34 2.44 1ot3A1 LEU 186 H 0.02 0.46 -0.23 -0.55 8.37 8.07 1ot3A1 LEU 186 HA -0.00 0.06 0.45 -0.75 4.35 4.10 1ot3A1 LEU 186 HB2 -0.08 0.03 0.19 -0.04 1.64 1.73 1ot3A1 LEU 186 HB3 -0.10 0.04 0.07 -0.04 1.64 1.60 1ot3A1 LEU 186 HG -0.03 0.08 0.06 -0.04 1.64 1.71 1ot3A1 LEU 186 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 1ot3A1 LEU 186 HD23 -0.03 0.04 0.03 -0.04 0.89 0.89 1ot3A1 HIS 187 H 0.12 0.56 -0.15 -0.55 8.41 8.40 1ot3A1 HIS 187 HA 0.19 0.01 0.38 -0.75 4.63 4.45 1ot3A1 HIS 187 HB2 -0.03 0.14 0.10 -0.04 3.26 3.44 1ot3A1 HIS 187 HB3 -0.40 -0.05 -0.09 -0.04 3.20 2.61 1ot3A1 HIS 187 HD2 0.03 -0.02 -0.13 -0.04 6.97 6.80 1ot3A1 HIS 187 HE1 -0.12 -0.05 -0.10 -0.04 7.75 7.43 1ot3A1 GLU 188 H -0.06 0.51 -0.21 -0.55 8.60 8.30 1ot3A1 GLU 188 HA -0.14 0.02 0.45 -0.75 4.29 3.87 1ot3A1 GLU 188 HB2 -0.08 0.14 0.23 -0.04 2.09 2.34 1ot3A1 GLU 188 HB3 -0.23 -0.05 0.02 -0.04 1.99 1.69 1ot3A1 GLU 188 HG2 -0.52 0.28 0.08 -0.04 2.34 2.14 1ot3A1 GLU 188 HG3 -0.31 -0.05 -0.04 -0.04 2.34 1.90 1ot3A1 ASP 189 H 0.01 0.84 0.02 -0.55 8.40 8.73 1ot3A1 ASP 189 HA 0.18 -0.02 0.37 -0.75 4.63 4.41 1ot3A1 ASP 189 HB2 0.05 0.11 0.05 -0.04 2.71 2.87 1ot3A1 ASP 189 HB3 0.07 -0.03 0.04 -0.04 2.70 2.75 1ot3A1 TRP 190 H 0.11 0.25 -0.69 -0.55 7.97 7.10 1ot3A1 TRP 190 HA -0.17 -0.01 0.67 -0.75 4.62 4.36 1ot3A1 TRP 190 HB2 -0.16 0.04 -0.00 -0.04 3.23 3.07 1ot3A1 TRP 190 HB3 -0.18 0.05 0.14 -0.04 3.23 3.20 1ot3A1 TRP 190 HD1 -0.20 -0.01 -0.02 -0.04 7.22 6.94 1ot3A1 TRP 190 HE1 -0.02 -0.02 -0.12 -0.04 10.20 10.01 1ot3A1 TRP 190 HE3 -0.24 0.03 -0.09 -0.04 7.59 7.25 1ot3A1 TRP 190 HZ2 0.03 0.03 -0.14 -0.04 7.44 7.32 1ot3A1 TRP 190 HZ3 0.00 -0.08 -0.09 -0.04 7.13 6.92 1ot3A1 TRP 190 HH2 0.12 -0.10 -0.14 -0.04 7.19 7.04 1ot3A1 LEU 191 H -0.27 0.75 0.10 -0.55 8.37 8.40 1ot3A1 LEU 191 HA -0.54 0.21 0.71 -0.75 4.35 3.97 1ot3A1 LEU 191 HB2 -0.76 0.04 0.01 -0.04 1.64 0.89 1ot3A1 LEU 191 HB3 -0.54 -0.02 0.07 -0.04 1.64 1.11 1ot3A1 LEU 191 HG -1.34 -0.05 -0.05 -0.04 1.64 0.16 1ot3A1 LEU 191 HD13 -1.13 -0.04 -0.11 -0.04 0.93 -0.38 1ot3A1 LEU 191 HD23 -1.71 0.01 -0.15 -0.04 0.89 -1.00 1ot3A1 ILE 192 H -0.23 0.42 -0.06 -0.55 8.25 7.83 1ot3A1 ILE 192 HA -0.11 0.23 1.01 -0.75 4.18 4.56 1ot3A1 ILE 192 HB -0.57 0.01 0.17 -0.04 1.89 1.46 1ot3A1 ILE 192 HG12 -0.04 -0.07 -0.18 -0.04 1.49 1.17 1ot3A1 ILE 192 HG13 -0.04 -0.07 -0.02 -0.04 1.21 1.03 1ot3A1 ILE 192 HG23 -0.09 -0.00 -0.10 -0.04 0.93 0.70 1ot3A1 ILE 192 HD13 0.05 0.06 -0.06 -0.04 0.88 0.89 1ot3A1 HIS 193 H -0.43 0.39 0.12 -0.55 8.41 7.94 1ot3A1 HIS 193 HA -0.01 0.12 0.50 -0.75 4.63 4.49 1ot3A1 HIS 193 HB2 -0.01 0.01 0.06 -0.04 3.26 3.29 1ot3A1 HIS 193 HB3 -0.01 0.02 0.11 -0.04 3.20 3.28 1ot3A1 HIS 193 HD2 0.00 0.07 -0.13 -0.04 6.97 6.87 1ot3A1 HIS 193 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 1ot3A1 GLN 194 H -0.04 -0.08 -0.61 -0.55 8.47 7.20 1ot3A1 GLN 194 HA -0.00 0.19 0.32 -0.75 4.36 4.12 1ot3A1 GLN 194 HB2 0.00 0.09 -0.25 -0.04 2.15 1.95 1ot3A1 GLN 194 HB3 -0.01 0.01 0.16 -0.04 2.02 2.14 1ot3A1 GLN 194 HG2 -0.08 0.03 -0.10 -0.04 2.40 2.22 1ot3A1 GLN 194 HG3 -0.04 0.10 -0.38 -0.04 2.39 2.02 1ot3A1 GLN 194 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.82 1ot3A1 GLN 194 HE22 -0.04 0.06 -0.05 -0.04 7.69 7.62 1ot3A1 ARG 195 H 0.05 0.68 0.03 -0.55 8.46 8.66 1ot3A1 ARG 195 HA 0.00 0.10 0.49 -0.75 4.34 4.18 1ot3A1 ARG 195 HB2 0.02 -0.01 0.01 -0.04 1.90 1.87 1ot3A1 ARG 195 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 1ot3A1 ARG 195 HG2 0.02 0.00 0.01 -0.04 1.67 1.67 1ot3A1 ARG 195 HG3 0.09 0.04 -0.08 -0.04 1.67 1.68 1ot3A1 ARG 195 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 1ot3A1 ARG 195 HD3 0.10 -0.10 0.05 -0.04 3.22 3.23 1ot3A1 ARG 196 H -0.00 0.05 -0.15 -0.55 8.46 7.81 1ot3A1 ARG 196 HA -0.22 0.19 0.75 -0.75 4.34 4.31 1ot3A1 ARG 196 HB2 -0.13 -0.06 0.06 -0.04 1.90 1.73 1ot3A1 ARG 196 HB3 -0.66 -0.01 -0.09 -0.04 1.80 1.00 1ot3A1 ARG 196 HG2 -2.37 -0.07 -0.04 -0.04 1.67 -0.85 1ot3A1 ARG 196 HG3 -0.63 0.09 -0.01 -0.04 1.67 1.08 1ot3A1 ARG 196 HD2 -0.27 -0.07 -0.11 -0.04 3.22 2.73 1ot3A1 ARG 196 HD3 -0.41 0.02 -0.05 -0.04 3.22 2.74 1ot3A1 PRO 197 HA -0.02 0.22 0.59 -0.51 4.44 4.72 1ot3A1 PRO 197 HB2 0.00 0.05 0.19 -0.04 2.28 2.47 1ot3A1 PRO 197 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 1ot3A1 PRO 197 HG2 0.03 -0.00 0.01 -0.04 2.03 2.03 1ot3A1 PRO 197 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1ot3A1 PRO 197 HD2 -0.31 0.01 0.13 -0.04 3.68 3.47 1ot3A1 PRO 197 HD3 -0.11 0.18 0.13 -0.04 3.65 3.80 1ot3A1 GLN 198 H 0.05 0.32 -0.38 -0.55 8.47 7.91 1ot3A1 GLN 198 HA 0.02 -0.01 0.24 -0.75 4.36 3.85 1ot3A1 GLN 198 HB2 0.43 -0.03 -0.01 -0.04 2.15 2.50 1ot3A1 GLN 198 HB3 0.03 0.10 -0.01 -0.04 2.02 2.10 1ot3A1 GLN 198 HG2 0.11 -0.02 -0.08 -0.04 2.40 2.36 1ot3A1 GLN 198 HG3 -0.06 0.01 -0.06 -0.04 2.39 2.25 1ot3A1 GLN 198 HE21 -1.26 0.01 -0.06 -0.04 6.97 5.62 1ot3A1 GLN 198 HE22 0.42 -0.00 -0.08 -0.04 7.69 7.98 1ot3A1 SER 199 H -0.20 0.03 0.06 -0.55 8.46 7.80 1ot3A1 SER 199 HA -0.05 0.30 1.06 -0.75 4.49 5.04 1ot3A1 SER 199 HB2 -0.05 0.02 0.22 -0.04 3.95 4.10 1ot3A1 SER 199 HB3 -0.09 0.04 0.00 -0.04 3.93 3.83 1ot3A1 CYS 200 H -0.07 0.21 -0.14 -0.55 8.50 7.94 1ot3A1 CYS 200 HA -0.04 0.07 0.34 -0.75 4.58 4.19 1ot3A1 CYS 200 HB2 -0.06 0.05 -0.20 -0.04 2.97 2.72 1ot3A1 CYS 200 HB3 -0.07 0.47 -0.35 -0.04 2.97 2.98 1ot3A1 LYS 201 H -0.02 0.23 0.14 -0.55 8.42 8.22 1ot3A1 LYS 201 HA -0.03 0.09 0.49 -0.75 4.32 4.12 1ot3A1 LYS 201 HB2 0.02 0.01 0.11 -0.04 1.87 1.96 1ot3A1 LYS 201 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 1ot3A1 LYS 201 HG2 0.01 -0.01 0.12 -0.04 1.46 1.54 1ot3A1 LYS 201 HG3 0.03 0.02 0.08 -0.04 1.46 1.55 1ot3A1 LYS 201 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 1ot3A1 LYS 201 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 1ot3A1 LYS 201 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1ot3A1 LYS 201 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1ot3A1 VAL 202 H -0.04 0.22 0.20 -0.55 8.24 8.08 1ot3A1 VAL 202 HA -0.06 0.17 1.08 -0.75 4.13 4.57 1ot3A1 VAL 202 HB -0.10 0.04 0.16 -0.04 2.12 2.18 1ot3A1 VAL 202 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1ot3A1 VAL 202 HG23 -0.24 0.02 -0.15 -0.04 0.95 0.53 1ot3A1 LEU 203 H -0.00 0.72 0.41 -0.55 8.37 8.95 1ot3A1 LEU 203 HA 0.01 0.13 0.86 -0.75 4.35 4.59 1ot3A1 LEU 203 HB2 0.03 -0.00 0.06 -0.04 1.64 1.69 1ot3A1 LEU 203 HB3 0.03 -0.07 0.18 -0.04 1.64 1.74 1ot3A1 LEU 203 HG 0.02 0.02 -0.08 -0.04 1.64 1.56 1ot3A1 LEU 203 HD13 0.02 0.01 0.03 -0.04 0.93 0.96 1ot3A1 LEU 203 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1ot3A1 VAL 204 H -0.01 0.20 0.19 -0.55 8.24 8.07 1ot3A1 VAL 204 HA -0.03 0.21 1.15 -0.75 4.13 4.71 1ot3A1 VAL 204 HB -0.03 -0.02 0.17 -0.04 2.12 2.19 1ot3A1 VAL 204 HG13 -0.16 -0.01 -0.06 -0.04 0.97 0.70 1ot3A1 VAL 204 HG23 0.04 0.02 -0.06 -0.04 0.95 0.90 1ot3A1 LEU 205 H -0.12 0.66 0.36 -0.55 8.37 8.73 1ot3A1 LEU 205 HA -0.04 0.15 0.89 -0.75 4.35 4.60 1ot3A1 LEU 205 HB2 -0.11 -0.03 -0.04 -0.04 1.64 1.42 1ot3A1 LEU 205 HB3 -0.03 0.05 0.04 -0.04 1.64 1.66 1ot3A1 LEU 205 HG -0.03 -0.02 -0.21 -0.04 1.64 1.34 1ot3A1 LEU 205 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1ot3A1 LEU 205 HD23 0.03 0.03 -0.15 -0.04 0.89 0.75 1ot3A1 ASP 206 H -0.04 0.16 0.17 -0.55 8.40 8.14 1ot3A1 ASP 206 HA -0.09 0.29 0.93 -0.75 4.63 5.01 1ot3A1 ASP 206 HB2 -0.04 0.06 0.02 -0.04 2.71 2.70 1ot3A1 ASP 206 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.67 1ot3A1 ALA 207 H -0.05 0.22 0.20 -0.55 8.40 8.23 1ot3A1 ALA 207 HA -0.01 0.15 0.46 -0.75 4.34 4.19 1ot3A1 ALA 207 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.40 1ot3A1 ASP 208 H -0.01 -0.02 -0.12 -0.55 8.40 7.70 1ot3A1 ASP 208 HA 0.00 0.10 0.17 -0.75 4.63 4.15 1ot3A1 ASP 208 HB2 -0.01 0.02 0.01 -0.04 2.71 2.69 1ot3A1 ASP 208 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75