============================================================================= 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 61.296 68.197 192.459 -99.200 -91.000 PHE 10 1.000 61.193 70.865 171.914 -99.200 -91.000 TYR 25 0.840 48.763 63.609 167.249 -99.200 -91.000 HIS 28 0.900 48.759 57.625 164.706 -99.200 -91.000 PHE 29 1.000 53.582 61.175 168.305 -99.200 -91.000 TYR 32 0.840 59.281 57.502 166.194 -99.200 -91.000 TRP 46 1.040 43.863 61.120 187.494 -99.200 -91.000 TRP6 46 1.020 43.351 62.200 185.455 -99.200 -91.000 TYR 59 0.840 33.216 63.159 184.060 -99.200 -91.000 TRP 65 1.040 33.382 62.157 195.891 -99.200 -91.000 TRP6 65 1.020 35.165 61.213 197.124 -99.200 -91.000 PHE 69 1.000 38.948 64.008 188.683 -99.200 -91.000 TYR 72 0.840 45.692 60.992 192.874 -99.200 -91.000 HIS 81 0.900 53.592 69.089 183.247 -99.200 -91.000 PHE 97 1.000 51.459 74.742 181.861 -99.200 -91.000 TYR 101 0.840 46.129 78.603 182.693 -99.200 -91.000 PHE 103 1.000 39.367 69.173 181.493 -99.200 -91.000 TYR 118 0.840 38.454 79.241 191.166 -99.200 -91.000 TRP 124 1.040 47.484 73.269 197.136 -99.200 -91.000 TRP6 124 1.020 49.667 72.488 197.627 -99.200 -91.000 TYR 125 0.840 45.940 74.619 189.495 -99.200 -91.000 PHE 127 1.000 54.482 76.554 197.198 -99.200 -91.000 HIS 133 0.900 61.615 73.883 184.396 -99.200 -91.000 TYR 141 0.840 43.179 73.988 170.502 -99.200 -91.000 TYR 150 0.840 26.823 64.927 172.227 -99.200 -91.000 TYR 168 0.840 31.881 68.989 181.361 -99.200 -91.000 HIS 173 0.900 35.835 74.467 170.680 -99.200 -91.000 HIS 176 0.900 40.767 72.671 176.063 -99.200 -91.000 TRP 179 1.040 45.840 77.845 177.749 -99.200 -91.000 TRP6 179 1.020 45.843 75.484 177.852 -99.200 -91.000 HIS 182 0.900 39.176 83.496 170.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ot3G1 THR 12 HA 0.00 -0.06 0.19 -0.75 4.39 3.77 1ot3G1 THR 12 HB -0.00 -0.03 0.01 -0.04 4.32 4.26 1ot3G1 THR 12 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 1ot3G1 LYS 13 H -0.02 0.07 0.02 -0.55 8.42 7.94 1ot3G1 LYS 13 HA 0.02 0.12 0.37 -0.75 4.32 4.08 1ot3G1 LYS 13 HB2 -0.03 -0.07 -0.08 -0.04 1.87 1.65 1ot3G1 LYS 13 HB3 0.05 -0.02 -0.33 -0.04 1.79 1.46 1ot3G1 LYS 13 HG2 -0.02 0.07 -0.44 -0.04 1.46 1.02 1ot3G1 LYS 13 HG3 -0.02 -0.03 -0.09 -0.04 1.46 1.28 1ot3G1 LYS 13 HD2 -0.03 -0.06 -0.13 -0.04 1.69 1.43 1ot3G1 LYS 13 HD3 0.06 0.01 -0.42 -0.04 1.68 1.29 1ot3G1 LYS 13 HE2 -0.01 -0.06 -0.30 -0.04 2.99 2.58 1ot3G1 LYS 13 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1ot3G1 TYR 14 H 0.16 0.78 0.37 -0.55 8.29 9.05 1ot3G1 TYR 14 HA 0.02 0.09 0.61 -0.75 4.56 4.53 1ot3G1 TYR 14 HB2 0.02 0.03 0.17 -0.04 3.06 3.25 1ot3G1 TYR 14 HB3 0.02 -0.02 0.24 -0.04 2.98 3.18 1ot3G1 TYR 14 HD2 0.03 -0.01 -0.01 -0.04 7.15 7.12 1ot3G1 TYR 14 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1ot3G1 ALA 15 H -0.61 0.16 0.17 -0.55 8.40 7.57 1ot3G1 ALA 15 HA -0.39 0.05 0.27 -0.75 4.34 3.52 1ot3G1 ALA 15 HB3 -0.40 0.07 0.08 -0.04 1.41 1.12 1ot3G1 GLU 16 H -0.06 0.22 -0.53 -0.55 8.60 7.68 1ot3G1 GLU 16 HA 0.11 -0.00 0.51 -0.75 4.29 4.15 1ot3G1 GLU 16 HB2 -0.08 -0.04 -0.20 -0.04 2.09 1.73 1ot3G1 GLU 16 HB3 -0.06 0.15 0.00 -0.04 1.99 2.03 1ot3G1 GLU 16 HG2 -0.14 0.01 -0.17 -0.04 2.34 2.00 1ot3G1 GLU 16 HG3 -0.43 -0.10 -0.03 -0.04 2.34 1.75 1ot3G1 GLY 17 H 0.07 0.09 0.17 -0.55 8.43 8.21 1ot3G1 GLY 17 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 1ot3G1 GLY 17 HA3 -0.01 0.10 0.48 -0.51 4.01 4.07 1ot3G1 THR 18 H 0.06 -0.05 0.08 -0.55 8.28 7.82 1ot3G1 THR 18 HA 0.01 0.14 0.65 -0.75 4.39 4.43 1ot3G1 THR 18 HB -0.02 -0.01 0.08 -0.04 4.32 4.32 1ot3G1 THR 18 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.89 1ot3G1 GLN 19 H 0.06 -0.16 0.16 -0.55 8.47 7.99 1ot3G1 GLN 19 HA 0.02 0.29 0.92 -0.75 4.36 4.83 1ot3G1 GLN 19 HB2 0.00 -0.16 0.18 -0.04 2.15 2.13 1ot3G1 GLN 19 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1ot3G1 GLN 19 HG2 -0.01 -0.05 -0.06 -0.04 2.40 2.24 1ot3G1 GLN 19 HG3 -0.06 0.03 0.11 -0.04 2.39 2.43 1ot3G1 GLN 19 HE21 -0.01 0.51 -0.21 -0.04 6.97 7.23 1ot3G1 GLN 19 HE22 -0.03 -0.16 -0.26 -0.04 7.69 7.21 1ot3G1 PRO 20 HA 0.09 0.06 0.37 -0.51 4.44 4.44 1ot3G1 PRO 20 HB2 0.10 0.01 -0.31 -0.04 2.28 2.04 1ot3G1 PRO 20 HB3 0.06 0.17 -0.00 -0.04 2.02 2.21 1ot3G1 PRO 20 HG2 0.05 -0.01 -0.34 -0.04 2.03 1.68 1ot3G1 PRO 20 HG3 0.04 0.03 -0.29 -0.04 2.03 1.77 1ot3G1 PRO 20 HD2 0.02 0.12 0.10 -0.04 3.68 3.88 1ot3G1 PRO 20 HD3 0.03 0.26 0.04 -0.04 3.65 3.94 1ot3G1 PHE 21 H 0.23 0.34 0.15 -0.55 8.34 8.51 1ot3G1 PHE 21 HA 0.02 0.01 0.50 -0.75 4.62 4.40 1ot3G1 PHE 21 HB2 0.02 0.08 0.24 -0.04 3.15 3.45 1ot3G1 PHE 21 HB3 0.02 -0.07 0.20 -0.04 3.06 3.17 1ot3G1 PHE 21 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 1ot3G1 PHE 21 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1ot3G1 PHE 21 HZ 0.01 0.02 -0.07 -0.04 7.32 7.25 1ot3G1 THR 22 H -0.39 0.06 0.24 -0.55 8.28 7.65 1ot3G1 THR 22 HA -0.04 0.43 1.18 -0.75 4.39 5.21 1ot3G1 THR 22 HB -0.07 -0.15 -0.02 -0.04 4.32 4.04 1ot3G1 THR 22 HG23 0.02 -0.01 -0.20 -0.04 1.22 1.00 1ot3G1 VAL 23 H -0.03 0.65 0.41 -0.55 8.24 8.72 1ot3G1 VAL 23 HA -0.06 0.32 1.11 -0.75 4.13 4.75 1ot3G1 VAL 23 HB -0.03 -0.02 0.15 -0.04 2.12 2.17 1ot3G1 VAL 23 HG13 0.02 -0.03 -0.22 -0.04 0.97 0.70 1ot3G1 VAL 23 HG23 0.09 0.00 -0.16 -0.04 0.95 0.84 1ot3G1 LEU 24 H 0.01 0.72 0.40 -0.55 8.37 8.96 1ot3G1 LEU 24 HA 0.06 0.32 0.93 -0.75 4.35 4.90 1ot3G1 LEU 24 HB2 0.12 -0.05 0.12 -0.04 1.64 1.78 1ot3G1 LEU 24 HB3 0.20 -0.09 -0.14 -0.04 1.64 1.57 1ot3G1 LEU 24 HG 0.11 0.08 -0.07 -0.04 1.64 1.72 1ot3G1 LEU 24 HD13 0.42 -0.02 -0.08 -0.04 0.93 1.21 1ot3G1 LEU 24 HD23 0.19 0.05 -0.18 -0.04 0.89 0.91 1ot3G1 ILE 25 H 0.06 0.90 0.41 -0.55 8.25 9.06 1ot3G1 ILE 25 HA 0.05 0.17 0.84 -0.75 4.18 4.49 1ot3G1 ILE 25 HB 0.08 -0.12 0.31 -0.04 1.89 2.11 1ot3G1 ILE 25 HG12 0.01 0.16 -0.03 -0.04 1.49 1.58 1ot3G1 ILE 25 HG13 0.08 -0.03 -0.03 -0.04 1.21 1.18 1ot3G1 ILE 25 HG23 0.07 0.00 -0.04 -0.04 0.93 0.92 1ot3G1 ILE 25 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 1ot3G1 GLU 26 H 0.09 0.45 0.18 -0.55 8.60 8.77 1ot3G1 GLU 26 HA 0.24 0.07 0.83 -0.75 4.29 4.67 1ot3G1 GLU 26 HB2 0.02 0.05 -0.08 -0.04 2.09 2.05 1ot3G1 GLU 26 HB3 0.23 -0.05 -0.02 -0.04 1.99 2.10 1ot3G1 GLU 26 HG2 0.14 0.09 -0.31 -0.04 2.34 2.21 1ot3G1 GLU 26 HG3 -0.02 0.07 -0.15 -0.04 2.34 2.21 1ot3G1 GLY 27 H 0.32 0.14 0.07 -0.55 8.43 8.42 1ot3G1 GLY 27 HA2 0.11 -0.00 0.24 -0.51 4.01 3.85 1ot3G1 GLY 27 HA3 0.08 0.17 0.46 -0.51 4.01 4.21 1ot3G1 ASN 28 H -0.11 0.13 -0.00 -0.55 8.53 8.01 1ot3G1 ASN 28 HA -0.16 0.04 0.27 -0.75 4.76 4.15 1ot3G1 ASN 28 HB2 -0.01 -0.01 -0.00 -0.04 2.88 2.82 1ot3G1 ASN 28 HB3 0.04 0.07 -0.17 -0.04 2.79 2.68 1ot3G1 ASN 28 HD21 0.10 0.47 0.11 -0.04 7.03 7.67 1ot3G1 ASN 28 HD22 0.20 -0.08 -0.07 -0.04 7.74 7.75 1ot3G1 ILE 29 H 0.14 0.10 0.07 -0.55 8.25 8.01 1ot3G1 ILE 29 HA 0.21 0.02 0.45 -0.75 4.18 4.10 1ot3G1 ILE 29 HB 0.21 0.02 0.07 -0.04 1.89 2.15 1ot3G1 ILE 29 HG12 0.45 0.01 0.02 -0.04 1.49 1.93 1ot3G1 ILE 29 HG13 0.35 -0.05 0.07 -0.04 1.21 1.54 1ot3G1 ILE 29 HG23 0.18 0.01 -0.08 -0.04 0.93 1.01 1ot3G1 ILE 29 HD13 0.57 0.01 -0.02 -0.04 0.88 1.41 1ot3G1 GLY 30 H 0.11 0.04 0.17 -0.55 8.43 8.20 1ot3G1 GLY 30 HA2 0.06 -0.08 0.35 -0.51 4.01 3.82 1ot3G1 GLY 30 HA3 0.05 0.21 0.49 -0.51 4.01 4.25 1ot3G1 SER 31 H 0.06 0.02 -0.00 -0.55 8.46 8.00 1ot3G1 SER 31 HA 0.02 0.23 0.75 -0.75 4.49 4.75 1ot3G1 SER 31 HB2 -0.00 0.23 0.10 -0.04 3.95 4.24 1ot3G1 SER 31 HB3 0.03 -0.03 -0.24 -0.04 3.93 3.65 1ot3G1 GLY 32 H 0.04 -0.01 -0.12 -0.55 8.43 7.80 1ot3G1 GLY 32 HA2 0.05 -0.03 0.27 -0.51 4.01 3.79 1ot3G1 GLY 32 HA3 0.05 0.25 0.42 -0.51 4.01 4.22 1ot3G1 LYS 33 H 0.07 -0.02 -0.14 -0.55 8.42 7.77 1ot3G1 LYS 33 HA 0.10 0.20 0.37 -0.75 4.32 4.24 1ot3G1 LYS 33 HB2 0.09 -0.12 0.06 -0.04 1.87 1.85 1ot3G1 LYS 33 HB3 0.09 0.06 -0.05 -0.04 1.79 1.84 1ot3G1 LYS 33 HG2 0.07 0.10 -0.14 -0.04 1.46 1.44 1ot3G1 LYS 33 HG3 0.07 -0.04 -0.17 -0.04 1.46 1.28 1ot3G1 LYS 33 HD2 0.13 0.01 -0.07 -0.04 1.69 1.72 1ot3G1 LYS 33 HD3 0.14 -0.01 -0.44 -0.04 1.68 1.32 1ot3G1 LYS 33 HE2 0.22 0.03 -0.04 -0.04 2.99 3.16 1ot3G1 LYS 33 HE3 0.14 0.15 -0.15 -0.04 2.99 3.10 1ot3G1 THR 34 H 0.06 -0.02 -0.12 -0.55 8.28 7.65 1ot3G1 THR 34 HA 0.04 0.11 0.32 -0.75 4.39 4.11 1ot3G1 THR 34 HB 0.03 -0.08 0.04 -0.04 4.32 4.27 1ot3G1 THR 34 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 1ot3G1 THR 35 H 0.04 -0.04 -0.27 -0.55 8.28 7.46 1ot3G1 THR 35 HA -0.04 0.09 0.33 -0.75 4.39 4.01 1ot3G1 THR 35 HB 0.05 0.05 0.09 -0.04 4.32 4.47 1ot3G1 THR 35 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1ot3G1 TYR 36 H 0.15 0.53 -0.06 -0.55 8.29 8.36 1ot3G1 TYR 36 HA -0.08 0.03 0.35 -0.75 4.56 4.10 1ot3G1 TYR 36 HB2 0.06 0.12 0.14 -0.04 3.06 3.33 1ot3G1 TYR 36 HB3 0.06 -0.00 0.14 -0.04 2.98 3.14 1ot3G1 TYR 36 HD2 0.13 0.00 -0.05 -0.04 7.15 7.20 1ot3G1 TYR 36 HE2 0.13 0.00 -0.06 -0.04 6.85 6.88 1ot3G1 LEU 37 H 0.17 0.48 -0.18 -0.55 8.37 8.29 1ot3G1 LEU 37 HA 0.20 0.00 0.34 -0.75 4.35 4.14 1ot3G1 LEU 37 HB2 0.05 0.11 0.04 -0.04 1.64 1.81 1ot3G1 LEU 37 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 1ot3G1 LEU 37 HG 0.17 0.07 0.06 -0.04 1.64 1.90 1ot3G1 LEU 37 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1ot3G1 LEU 37 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1ot3G1 ASN 38 H -0.15 0.70 -0.71 -0.55 8.53 7.82 1ot3G1 ASN 38 HA 0.00 0.07 0.64 -0.75 4.76 4.72 1ot3G1 ASN 38 HB2 -0.19 0.34 0.20 -0.04 2.88 3.20 1ot3G1 ASN 38 HB3 -0.06 -0.09 0.07 -0.04 2.79 2.66 1ot3G1 ASN 38 HD21 -0.01 -0.06 -0.03 -0.04 7.03 6.89 1ot3G1 ASN 38 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.73 1ot3G1 HIS 39 H -0.30 0.61 0.01 -0.55 8.41 8.19 1ot3G1 HIS 39 HA -0.11 0.08 0.55 -0.75 4.63 4.39 1ot3G1 HIS 39 HB2 -0.67 0.06 0.07 -0.04 3.26 2.68 1ot3G1 HIS 39 HB3 -0.36 -0.04 0.10 -0.04 3.20 2.85 1ot3G1 HIS 39 HD2 -0.28 -0.01 0.07 -0.04 6.97 6.70 1ot3G1 HIS 39 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.61 1ot3G1 PHE 40 H 0.22 0.26 -0.43 -0.55 8.34 7.84 1ot3G1 PHE 40 HA -0.03 0.12 0.62 -0.75 4.62 4.57 1ot3G1 PHE 40 HB2 -0.05 0.14 -0.03 -0.04 3.15 3.17 1ot3G1 PHE 40 HB3 -0.07 -0.01 0.07 -0.04 3.06 3.01 1ot3G1 PHE 40 HD2 -0.23 0.01 -0.03 -0.04 7.28 6.98 1ot3G1 PHE 40 HE2 -0.51 0.01 -0.13 -0.04 7.38 6.71 1ot3G1 PHE 40 HZ -0.17 -0.01 -0.08 -0.04 7.32 7.02 1ot3G1 GLU 41 H 0.10 0.33 -0.69 -0.55 8.60 7.79 1ot3G1 GLU 41 HA 0.09 0.08 0.35 -0.75 4.29 4.06 1ot3G1 GLU 41 HB2 0.05 0.06 0.16 -0.04 2.09 2.31 1ot3G1 GLU 41 HB3 0.06 0.04 0.07 -0.04 1.99 2.12 1ot3G1 GLU 41 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.31 1ot3G1 GLU 41 HG3 0.04 -0.03 -0.10 -0.04 2.34 2.21 1ot3G1 LYS 42 H 0.14 0.21 -0.31 -0.55 8.42 7.91 1ot3G1 LYS 42 HA 0.03 0.10 0.50 -0.75 4.32 4.20 1ot3G1 LYS 42 HB2 0.15 0.07 0.03 -0.04 1.87 2.08 1ot3G1 LYS 42 HB3 -0.05 -0.01 0.06 -0.04 1.79 1.75 1ot3G1 LYS 42 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 1ot3G1 LYS 42 HG3 0.05 -0.00 0.02 -0.04 1.46 1.48 1ot3G1 LYS 42 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1ot3G1 LYS 42 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1ot3G1 LYS 42 HE2 0.11 0.02 0.04 -0.04 2.99 3.13 1ot3G1 LYS 42 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1ot3G1 TYR 43 H 0.39 0.34 -0.50 -0.55 8.29 7.96 1ot3G1 TYR 43 HA 0.03 0.11 0.75 -0.75 4.56 4.70 1ot3G1 TYR 43 HB2 0.12 0.17 0.14 -0.04 3.06 3.45 1ot3G1 TYR 43 HB3 0.07 -0.10 0.22 -0.04 2.98 3.13 1ot3G1 TYR 43 HD2 0.03 -0.06 -0.04 -0.04 7.15 7.04 1ot3G1 TYR 43 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1ot3G1 LYS 44 H 0.07 0.29 -0.58 -0.55 8.42 7.65 1ot3G1 LYS 44 HA 0.08 0.21 0.53 -0.75 4.32 4.38 1ot3G1 LYS 44 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 1ot3G1 LYS 44 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 1ot3G1 LYS 44 HG2 0.06 0.18 0.13 -0.04 1.46 1.79 1ot3G1 LYS 44 HG3 0.03 -0.06 0.10 -0.04 1.46 1.50 1ot3G1 LYS 44 HD2 0.03 -0.03 0.13 -0.04 1.69 1.77 1ot3G1 LYS 44 HD3 0.05 0.05 0.14 -0.04 1.68 1.88 1ot3G1 LYS 44 HE2 0.04 -0.01 0.04 -0.04 2.99 3.02 1ot3G1 LYS 44 HE3 0.02 -0.04 0.06 -0.04 2.99 3.00 1ot3G1 ASN 45 H 0.02 0.05 -0.23 -0.55 8.53 7.83 1ot3G1 ASN 45 HA 0.02 0.22 0.80 -0.75 4.76 5.05 1ot3G1 ASN 45 HB2 -0.01 -0.02 0.07 -0.04 2.88 2.87 1ot3G1 ASN 45 HB3 -0.00 0.01 0.02 -0.04 2.79 2.79 1ot3G1 ASN 45 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.98 1ot3G1 ASN 45 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1ot3G1 ASP 46 H 0.07 0.06 -0.12 -0.55 8.40 7.86 1ot3G1 ASP 46 HA 0.05 0.25 1.03 -0.75 4.63 5.20 1ot3G1 ASP 46 HB2 0.12 -0.01 0.05 -0.04 2.71 2.83 1ot3G1 ASP 46 HB3 0.08 -0.03 0.08 -0.04 2.70 2.80 1ot3G1 ILE 47 H 0.12 0.47 0.13 -0.55 8.25 8.42 1ot3G1 ILE 47 HA 0.07 0.19 1.08 -0.75 4.18 4.78 1ot3G1 ILE 47 HB 0.16 0.13 0.10 -0.04 1.89 2.24 1ot3G1 ILE 47 HG12 0.10 0.03 -0.10 -0.04 1.49 1.48 1ot3G1 ILE 47 HG13 0.21 -0.14 -0.27 -0.04 1.21 0.97 1ot3G1 ILE 47 HG23 0.03 -0.01 -0.31 -0.04 0.93 0.60 1ot3G1 ILE 47 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.84 1ot3G1 CYS 48 H 0.04 0.67 0.34 -0.55 8.50 9.00 1ot3G1 CYS 48 HA 0.02 0.11 0.70 -0.75 4.58 4.66 1ot3G1 CYS 48 HB2 0.02 -0.07 0.10 -0.04 2.97 2.98 1ot3G1 CYS 48 HB3 0.01 0.01 0.26 -0.04 2.97 3.22 1ot3G1 LEU 49 H 0.02 0.24 0.21 -0.55 8.37 8.30 1ot3G1 LEU 49 HA -0.03 0.10 0.85 -0.75 4.35 4.51 1ot3G1 LEU 49 HB2 0.03 0.07 -0.03 -0.04 1.64 1.67 1ot3G1 LEU 49 HB3 0.02 -0.01 0.15 -0.04 1.64 1.75 1ot3G1 LEU 49 HG 0.04 0.03 -0.10 -0.04 1.64 1.56 1ot3G1 LEU 49 HD13 -0.01 -0.02 -0.31 -0.04 0.93 0.55 1ot3G1 LEU 49 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.76 1ot3G1 LEU 50 H -0.05 0.70 0.33 -0.55 8.37 8.80 1ot3G1 LEU 50 HA -0.05 0.12 1.02 -0.75 4.35 4.69 1ot3G1 LEU 50 HB2 -0.06 0.09 0.18 -0.04 1.64 1.80 1ot3G1 LEU 50 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.53 1ot3G1 LEU 50 HG -0.03 -0.03 -0.35 -0.04 1.64 1.19 1ot3G1 LEU 50 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 1ot3G1 LEU 50 HD23 -0.04 0.03 0.04 -0.04 0.89 0.88 1ot3G1 THR 51 H -0.06 0.17 0.11 -0.55 8.28 7.95 1ot3G1 THR 51 HA -0.05 0.07 0.75 -0.75 4.39 4.41 1ot3G1 THR 51 HB -0.06 -0.08 0.10 -0.04 4.32 4.24 1ot3G1 THR 51 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 1ot3G1 GLU 52 H -0.07 0.03 0.17 -0.55 8.60 8.18 1ot3G1 GLU 52 HA -0.16 0.25 0.40 -0.75 4.29 4.03 1ot3G1 GLU 52 HB2 -0.13 -0.08 0.15 -0.04 2.09 1.99 1ot3G1 GLU 52 HB3 -0.41 -0.09 -0.04 -0.04 1.99 1.41 1ot3G1 GLU 52 HG2 0.07 0.13 0.02 -0.04 2.34 2.52 1ot3G1 GLU 52 HG3 0.03 0.06 0.00 -0.04 2.34 2.39 1ot3G1 PRO 53 HA -0.39 0.12 0.45 -0.51 4.44 4.11 1ot3G1 PRO 53 HB2 -0.66 -0.04 0.10 -0.04 2.28 1.63 1ot3G1 PRO 53 HB3 -0.28 0.05 0.18 -0.04 2.02 1.93 1ot3G1 PRO 53 HG2 -0.05 0.12 -0.02 -0.04 2.03 2.03 1ot3G1 PRO 53 HG3 -0.17 0.16 0.08 -0.04 2.03 2.06 1ot3G1 PRO 53 HD2 -0.22 0.04 0.07 -0.04 3.68 3.53 1ot3G1 PRO 53 HD3 -0.16 0.24 0.17 -0.04 3.65 3.86 1ot3G1 VAL 54 H -0.70 0.54 -1.00 -0.55 8.24 6.53 1ot3G1 VAL 54 HA -0.86 0.00 0.24 -0.75 4.13 2.76 1ot3G1 VAL 54 HB -0.20 0.07 0.01 -0.04 2.12 1.95 1ot3G1 VAL 54 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1ot3G1 VAL 54 HG23 -0.24 0.02 -0.03 -0.04 0.95 0.66 1ot3G1 GLU 55 H -0.28 0.17 -0.40 -0.55 8.60 7.54 1ot3G1 GLU 55 HA -0.06 0.08 0.49 -0.75 4.29 4.04 1ot3G1 GLU 55 HB2 -0.11 0.03 0.03 -0.04 2.09 1.99 1ot3G1 GLU 55 HB3 -0.05 0.06 -0.02 -0.04 1.99 1.94 1ot3G1 GLU 55 HG2 -0.10 -0.02 -0.01 -0.04 2.34 2.17 1ot3G1 GLU 55 HG3 -0.06 0.07 -0.01 -0.04 2.34 2.30 1ot3G1 LYS 56 H -0.25 0.21 -0.09 -0.55 8.42 7.74 1ot3G1 LYS 56 HA 0.08 0.11 0.43 -0.75 4.32 4.19 1ot3G1 LYS 56 HB2 -0.16 0.09 0.19 -0.04 1.87 1.95 1ot3G1 LYS 56 HB3 0.25 0.00 -0.01 -0.04 1.79 2.00 1ot3G1 LYS 56 HG2 0.05 0.03 0.06 -0.04 1.46 1.55 1ot3G1 LYS 56 HG3 -0.07 -0.06 0.07 -0.04 1.46 1.35 1ot3G1 LYS 56 HD2 -0.11 -0.01 0.09 -0.04 1.69 1.61 1ot3G1 LYS 56 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1ot3G1 LYS 56 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1ot3G1 LYS 56 HE3 -0.05 -0.00 0.03 -0.04 2.99 2.92 1ot3G1 TRP 57 H -0.13 0.42 -0.25 -0.55 7.97 7.46 1ot3G1 TRP 57 HA 0.30 0.09 0.33 -0.75 4.62 4.58 1ot3G1 TRP 57 HB2 0.18 0.08 -0.02 -0.04 3.23 3.42 1ot3G1 TRP 57 HB3 0.39 -0.12 -0.01 -0.04 3.23 3.45 1ot3G1 TRP 57 HD1 0.07 0.00 -0.24 -0.04 7.22 7.01 1ot3G1 TRP 57 HE1 -0.27 0.07 -0.06 -0.04 10.20 9.90 1ot3G1 TRP 57 HE3 0.20 -0.02 -0.08 -0.04 7.59 7.65 1ot3G1 TRP 57 HZ2 -0.15 0.10 -0.09 -0.04 7.44 7.26 1ot3G1 TRP 57 HZ3 0.04 -0.03 -0.09 -0.04 7.13 7.02 1ot3G1 TRP 57 HH2 -0.09 0.01 -0.09 -0.04 7.19 6.99 1ot3G1 ARG 58 H 0.16 0.32 -0.40 -0.55 8.46 7.99 1ot3G1 ARG 58 HA 0.10 -0.15 0.57 -0.75 4.34 4.11 1ot3G1 ARG 58 HB2 0.04 0.14 0.14 -0.04 1.90 2.18 1ot3G1 ARG 58 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 1ot3G1 ARG 58 HG2 0.08 -0.13 0.02 -0.04 1.67 1.60 1ot3G1 ARG 58 HG3 0.13 0.11 0.05 -0.04 1.67 1.92 1ot3G1 ARG 58 HD2 0.01 0.02 -0.09 -0.04 3.22 3.13 1ot3G1 ARG 58 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1ot3G1 ASN 59 H 0.09 0.36 -0.35 -0.55 8.53 8.09 1ot3G1 ASN 59 HA 0.01 0.19 0.69 -0.75 4.76 4.89 1ot3G1 ASN 59 HB2 0.01 0.01 -0.16 -0.04 2.88 2.70 1ot3G1 ASN 59 HB3 0.02 0.07 0.15 -0.04 2.79 2.99 1ot3G1 ASN 59 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 1ot3G1 ASN 59 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1ot3G1 VAL 60 H -0.01 0.84 0.00 -0.55 8.24 8.52 1ot3G1 VAL 60 HA -0.05 0.17 0.72 -0.75 4.13 4.22 1ot3G1 VAL 60 HB -0.11 -0.10 0.24 -0.04 2.12 2.12 1ot3G1 VAL 60 HG13 -0.38 0.00 0.01 -0.04 0.97 0.56 1ot3G1 VAL 60 HG23 -0.08 0.06 0.03 -0.04 0.95 0.92 1ot3G1 ASN 61 H -0.01 0.44 -0.04 -0.55 8.53 8.37 1ot3G1 ASN 61 HA -0.01 0.05 0.27 -0.75 4.76 4.32 1ot3G1 ASN 61 HB2 -0.03 0.16 -0.06 -0.04 2.88 2.91 1ot3G1 ASN 61 HB3 -0.01 0.00 0.22 -0.04 2.79 2.96 1ot3G1 ASN 61 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1ot3G1 ASN 61 HD22 -0.03 0.02 -0.12 -0.04 7.74 7.57 1ot3G1 GLY 62 H -0.02 0.02 -0.62 -0.55 8.43 7.26 1ot3G1 GLY 62 HA2 -0.02 0.00 0.24 -0.51 4.01 3.73 1ot3G1 GLY 62 HA3 -0.02 0.23 0.81 -0.51 4.01 4.52 1ot3G1 VAL 63 H -0.04 0.41 -0.26 -0.55 8.24 7.80 1ot3G1 VAL 63 HA -0.11 0.16 0.69 -0.75 4.13 4.12 1ot3G1 VAL 63 HB -0.09 0.02 0.07 -0.04 2.12 2.08 1ot3G1 VAL 63 HG13 -0.37 -0.02 -0.14 -0.04 0.97 0.40 1ot3G1 VAL 63 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.86 1ot3G1 ASN 64 H -0.18 0.16 0.09 -0.55 8.53 8.06 1ot3G1 ASN 64 HA -0.02 0.36 0.92 -0.75 4.76 5.27 1ot3G1 ASN 64 HB2 -0.06 0.20 0.15 -0.04 2.88 3.13 1ot3G1 ASN 64 HB3 -0.12 -0.09 0.27 -0.04 2.79 2.82 1ot3G1 ASN 64 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 1ot3G1 ASN 64 HD22 -0.02 0.10 0.07 -0.04 7.74 7.85 1ot3G1 LEU 65 H -0.02 0.42 -0.10 -0.55 8.37 8.11 1ot3G1 LEU 65 HA -0.28 0.02 0.28 -0.75 4.35 3.61 1ot3G1 LEU 65 HB2 0.31 0.07 0.10 -0.04 1.64 2.09 1ot3G1 LEU 65 HB3 0.38 -0.04 -0.01 -0.04 1.64 1.93 1ot3G1 LEU 65 HG -0.00 0.07 0.02 -0.04 1.64 1.68 1ot3G1 LEU 65 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 1ot3G1 LEU 65 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 1ot3G1 LEU 66 H 0.12 0.33 -0.35 -0.55 8.37 7.92 1ot3G1 LEU 66 HA -0.86 0.05 0.32 -0.75 4.35 3.10 1ot3G1 LEU 66 HB2 0.41 0.01 -0.07 -0.04 1.64 1.95 1ot3G1 LEU 66 HB3 0.12 -0.00 -0.06 -0.04 1.64 1.66 1ot3G1 LEU 66 HG 0.13 -0.01 -0.29 -0.04 1.64 1.43 1ot3G1 LEU 66 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1ot3G1 LEU 66 HD23 0.30 -0.00 -0.05 -0.04 0.89 1.10 1ot3G1 GLU 67 H -0.08 0.21 -0.14 -0.55 8.60 8.05 1ot3G1 GLU 67 HA 0.01 0.04 0.44 -0.75 4.29 4.02 1ot3G1 GLU 67 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.06 1ot3G1 GLU 67 HB3 -0.11 0.11 0.17 -0.04 1.99 2.12 1ot3G1 GLU 67 HG2 -0.09 0.03 -0.25 -0.04 2.34 1.98 1ot3G1 GLU 67 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1ot3G1 LEU 68 H -0.30 0.57 -0.08 -0.55 8.37 8.01 1ot3G1 LEU 68 HA -0.26 0.06 0.33 -0.75 4.35 3.73 1ot3G1 LEU 68 HB2 -0.88 0.06 -0.01 -0.04 1.64 0.77 1ot3G1 LEU 68 HB3 -1.43 -0.01 -0.00 -0.04 1.64 0.15 1ot3G1 LEU 68 HG -0.52 0.09 -0.07 -0.04 1.64 1.10 1ot3G1 LEU 68 HD13 -1.46 -0.01 -0.09 -0.04 0.93 -0.67 1ot3G1 LEU 68 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.48 1ot3G1 MET 69 H -0.33 0.41 -0.54 -0.55 8.47 7.46 1ot3G1 MET 69 HA -0.01 -0.05 0.31 -0.75 4.52 4.02 1ot3G1 MET 69 HB2 -0.62 0.13 0.01 -0.04 2.15 1.63 1ot3G1 MET 69 HB3 -0.88 0.14 0.10 -0.04 2.03 1.35 1ot3G1 MET 69 HG2 -0.09 -0.10 -0.10 -0.04 2.63 2.30 1ot3G1 MET 69 HG3 -0.40 -0.04 -0.07 -0.04 2.56 2.01 1ot3G1 MET 69 HE3 -1.19 0.00 -0.08 -0.04 2.10 0.80 1ot3G1 TYR 70 H -0.17 0.38 -0.09 -0.55 8.29 7.87 1ot3G1 TYR 70 HA -0.10 0.03 0.45 -0.75 4.56 4.19 1ot3G1 TYR 70 HB2 -0.11 0.02 0.14 -0.04 3.06 3.07 1ot3G1 TYR 70 HB3 -0.08 0.09 0.11 -0.04 2.98 3.06 1ot3G1 TYR 70 HD2 -0.11 -0.01 -0.06 -0.04 7.15 6.93 1ot3G1 TYR 70 HE2 -0.05 -0.08 -0.07 -0.04 6.85 6.61 1ot3G1 LYS 71 H -0.01 0.05 -0.76 -0.55 8.42 7.14 1ot3G1 LYS 71 HA 0.02 0.18 0.85 -0.75 4.32 4.62 1ot3G1 LYS 71 HB2 -0.02 0.10 -0.02 -0.04 1.87 1.88 1ot3G1 LYS 71 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.70 1ot3G1 LYS 71 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.37 1ot3G1 LYS 71 HG3 0.00 0.03 0.07 -0.04 1.46 1.51 1ot3G1 LYS 71 HD2 -0.04 -0.04 -0.07 -0.04 1.69 1.49 1ot3G1 LYS 71 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.58 1ot3G1 LYS 71 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 1ot3G1 LYS 71 HE3 -0.04 0.06 -0.11 -0.04 2.99 2.85 1ot3G1 ASP 72 H 0.06 0.36 -0.15 -0.55 8.40 8.11 1ot3G1 ASP 72 HA 0.08 0.14 0.65 -0.75 4.63 4.75 1ot3G1 ASP 72 HB2 0.14 0.04 -0.18 -0.04 2.71 2.67 1ot3G1 ASP 72 HB3 0.35 -0.05 0.20 -0.04 2.70 3.16 1ot3G1 PRO 73 HA 0.06 -0.03 0.54 -0.51 4.44 4.50 1ot3G1 PRO 73 HB2 0.05 0.02 0.11 -0.04 2.28 2.42 1ot3G1 PRO 73 HB3 0.04 -0.05 0.11 -0.04 2.02 2.08 1ot3G1 PRO 73 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 1ot3G1 PRO 73 HG3 0.01 0.27 0.16 -0.04 2.03 2.43 1ot3G1 PRO 73 HD2 0.05 0.08 0.04 -0.04 3.68 3.81 1ot3G1 PRO 73 HD3 0.05 0.14 -0.37 -0.04 3.65 3.42 1ot3G1 LYS 74 H 0.05 0.15 -0.14 -0.55 8.42 7.92 1ot3G1 LYS 74 HA 0.03 0.40 0.54 -0.75 4.32 4.54 1ot3G1 LYS 74 HB2 0.03 -0.03 0.06 -0.04 1.87 1.88 1ot3G1 LYS 74 HB3 0.01 -0.02 0.20 -0.04 1.79 1.94 1ot3G1 LYS 74 HG2 0.03 0.21 0.10 -0.04 1.46 1.75 1ot3G1 LYS 74 HG3 0.03 -0.09 0.07 -0.04 1.46 1.43 1ot3G1 LYS 74 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1ot3G1 LYS 74 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1ot3G1 LYS 74 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1ot3G1 LYS 74 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1ot3G1 LYS 75 H 0.06 0.33 -0.59 -0.55 8.42 7.66 1ot3G1 LYS 75 HA -0.14 0.19 1.06 -0.75 4.32 4.67 1ot3G1 LYS 75 HB2 -0.06 -0.00 -0.08 -0.04 1.87 1.69 1ot3G1 LYS 75 HB3 0.06 0.11 0.08 -0.04 1.79 2.00 1ot3G1 LYS 75 HG2 -1.08 -0.02 -0.26 -0.04 1.46 0.06 1ot3G1 LYS 75 HG3 -0.39 -0.02 0.09 -0.04 1.46 1.09 1ot3G1 LYS 75 HD2 -0.06 -0.00 -0.00 -0.04 1.69 1.58 1ot3G1 LYS 75 HD3 0.13 0.02 -0.02 -0.04 1.68 1.76 1ot3G1 LYS 75 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.85 1ot3G1 LYS 75 HE3 -0.38 -0.02 -0.01 -0.04 2.99 2.55 1ot3G1 TRP 76 H 0.20 0.40 0.22 -0.55 7.97 8.25 1ot3G1 TRP 76 HA 0.00 0.24 1.05 -0.75 4.62 5.16 1ot3G1 TRP 76 HB2 -0.05 0.15 -0.25 -0.04 3.23 3.03 1ot3G1 TRP 76 HB3 -0.02 -0.08 0.01 -0.04 3.23 3.09 1ot3G1 TRP 76 HD1 -0.02 0.14 -0.03 -0.04 7.22 7.27 1ot3G1 TRP 76 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.11 1ot3G1 TRP 76 HE3 0.00 -0.09 0.00 -0.04 7.59 7.46 1ot3G1 TRP 76 HZ2 -0.01 0.02 -0.04 -0.04 7.44 7.37 1ot3G1 TRP 76 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.03 1ot3G1 TRP 76 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.12 1ot3G1 ALA 77 H 0.10 0.54 0.14 -0.55 8.40 8.64 1ot3G1 ALA 77 HA 0.17 0.00 0.42 -0.75 4.34 4.18 1ot3G1 ALA 77 HB3 0.09 0.02 0.03 -0.04 1.41 1.51 1ot3G1 MET 78 H 0.03 0.19 -0.23 -0.55 8.47 7.91 1ot3G1 MET 78 HA 0.02 0.05 0.32 -0.75 4.52 4.16 1ot3G1 MET 78 HB2 0.00 -0.05 0.04 -0.04 2.15 2.10 1ot3G1 MET 78 HB3 -0.04 0.11 0.05 -0.04 2.03 2.11 1ot3G1 MET 78 HG2 -0.03 0.00 -0.03 -0.04 2.63 2.53 1ot3G1 MET 78 HG3 -0.04 0.03 -0.27 -0.04 2.56 2.24 1ot3G1 MET 78 HE3 -0.04 -0.01 -0.12 -0.04 2.10 1.88 1ot3G1 PRO 79 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1ot3G1 PRO 79 HB2 0.16 0.02 -0.02 -0.04 2.28 2.40 1ot3G1 PRO 79 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 1ot3G1 PRO 79 HG2 0.31 0.11 0.11 -0.04 2.03 2.51 1ot3G1 PRO 79 HG3 -0.30 0.13 0.11 -0.04 2.03 1.93 1ot3G1 PRO 79 HD2 -0.01 -0.11 -0.30 -0.04 3.68 3.22 1ot3G1 PRO 79 HD3 -0.12 0.15 0.07 -0.04 3.65 3.72 1ot3G1 PHE 80 H 0.27 0.64 -0.29 -0.55 8.34 8.40 1ot3G1 PHE 80 HA -0.01 -0.02 0.37 -0.75 4.62 4.21 1ot3G1 PHE 80 HB2 0.04 0.05 0.04 -0.04 3.15 3.25 1ot3G1 PHE 80 HB3 -0.03 0.09 0.17 -0.04 3.06 3.25 1ot3G1 PHE 80 HD2 -0.14 -0.01 -0.16 -0.04 7.28 6.92 1ot3G1 PHE 80 HE2 -0.28 -0.04 -0.11 -0.04 7.38 6.90 1ot3G1 PHE 80 HZ -0.46 -0.03 -0.09 -0.04 7.32 6.69 1ot3G1 GLN 81 H 0.01 0.75 -0.01 -0.55 8.47 8.67 1ot3G1 GLN 81 HA -0.58 -0.05 0.39 -0.75 4.36 3.37 1ot3G1 GLN 81 HB2 -0.04 0.18 0.11 -0.04 2.15 2.36 1ot3G1 GLN 81 HB3 -0.07 -0.06 0.01 -0.04 2.02 1.86 1ot3G1 GLN 81 HG2 0.12 0.10 0.08 -0.04 2.40 2.66 1ot3G1 GLN 81 HG3 0.08 -0.02 -0.04 -0.04 2.39 2.37 1ot3G1 GLN 81 HE21 -0.18 -0.07 0.01 -0.04 6.97 6.69 1ot3G1 GLN 81 HE22 -0.10 0.04 0.04 -0.04 7.69 7.63 1ot3G1 SER 82 H -0.14 0.42 -0.47 -0.55 8.46 7.72 1ot3G1 SER 82 HA -0.28 0.03 0.45 -0.75 4.49 3.93 1ot3G1 SER 82 HB2 -0.15 0.09 0.07 -0.04 3.95 3.92 1ot3G1 SER 82 HB3 -0.12 0.13 0.12 -0.04 3.93 4.02 1ot3G1 TYR 83 H -0.10 0.56 -0.06 -0.55 8.29 8.14 1ot3G1 TYR 83 HA -0.18 0.05 0.46 -0.75 4.56 4.14 1ot3G1 TYR 83 HB2 -0.10 0.06 0.12 -0.04 3.06 3.10 1ot3G1 TYR 83 HB3 -0.25 0.07 0.10 -0.04 2.98 2.85 1ot3G1 TYR 83 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.05 1ot3G1 TYR 83 HE2 0.15 0.04 -0.21 -0.04 6.85 6.79 1ot3G1 VAL 84 H -0.56 0.43 -0.30 -0.55 8.24 7.26 1ot3G1 VAL 84 HA -0.69 0.01 0.38 -0.75 4.13 3.07 1ot3G1 VAL 84 HB -0.63 0.15 0.16 -0.04 2.12 1.76 1ot3G1 VAL 84 HG13 -0.48 -0.03 -0.15 -0.04 0.97 0.27 1ot3G1 VAL 84 HG23 -2.07 0.09 -0.07 -0.04 0.95 -1.14 1ot3G1 THR 85 H -0.30 0.64 -0.07 -0.55 8.28 8.00 1ot3G1 THR 85 HA -0.08 -0.05 0.33 -0.75 4.39 3.84 1ot3G1 THR 85 HB -0.31 0.16 0.11 -0.04 4.32 4.25 1ot3G1 THR 85 HG23 -0.14 -0.02 -0.07 -0.04 1.22 0.95 1ot3G1 LEU 86 H -0.26 0.41 -0.39 -0.55 8.37 7.59 1ot3G1 LEU 86 HA -0.17 0.03 0.42 -0.75 4.35 3.88 1ot3G1 LEU 86 HB2 -0.22 0.03 0.09 -0.04 1.64 1.50 1ot3G1 LEU 86 HB3 -0.23 0.07 0.17 -0.04 1.64 1.60 1ot3G1 LEU 86 HG -0.14 -0.00 -0.31 -0.04 1.64 1.15 1ot3G1 LEU 86 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 1ot3G1 LEU 86 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.88 1ot3G1 THR 87 H -0.31 0.69 -0.04 -0.55 8.28 8.07 1ot3G1 THR 87 HA -0.14 0.01 0.41 -0.75 4.39 3.92 1ot3G1 THR 87 HB 0.00 -0.09 0.10 -0.04 4.32 4.30 1ot3G1 THR 87 HG23 -0.49 0.06 0.05 -0.04 1.22 0.81 1ot3G1 MET 88 H -0.06 0.45 -0.51 -0.55 8.47 7.80 1ot3G1 MET 88 HA -0.02 0.06 0.48 -0.75 4.52 4.28 1ot3G1 MET 88 HB2 0.00 0.21 0.10 -0.04 2.15 2.42 1ot3G1 MET 88 HB3 0.10 -0.15 -0.16 -0.04 2.03 1.78 1ot3G1 MET 88 HG2 0.03 0.18 -0.16 -0.04 2.63 2.65 1ot3G1 MET 88 HG3 0.00 -0.08 -0.22 -0.04 2.56 2.22 1ot3G1 MET 88 HE3 0.19 -0.01 -0.16 -0.04 2.10 2.08 1ot3G1 LEU 89 H -0.01 0.50 -0.01 -0.55 8.37 8.30 1ot3G1 LEU 89 HA 0.11 0.02 0.42 -0.75 4.35 4.15 1ot3G1 LEU 89 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 1ot3G1 LEU 89 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.63 1ot3G1 LEU 89 HG -0.03 0.20 0.08 -0.04 1.64 1.85 1ot3G1 LEU 89 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1ot3G1 LEU 89 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1ot3G1 GLN 90 H -0.01 0.49 -0.15 -0.55 8.47 8.25 1ot3G1 GLN 90 HA 0.04 0.05 0.32 -0.75 4.36 4.02 1ot3G1 GLN 90 HB2 -0.03 0.07 0.06 -0.04 2.15 2.21 1ot3G1 GLN 90 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1ot3G1 GLN 90 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1ot3G1 GLN 90 HG3 -0.04 0.30 0.06 -0.04 2.39 2.67 1ot3G1 GLN 90 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 1ot3G1 GLN 90 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1ot3G1 SER 91 H -0.03 0.25 -0.48 -0.55 8.46 7.66 1ot3G1 SER 91 HA -0.04 0.10 0.63 -0.75 4.49 4.43 1ot3G1 SER 91 HB2 -0.14 0.08 0.15 -0.04 3.95 4.00 1ot3G1 SER 91 HB3 -0.13 -0.01 -0.02 -0.04 3.93 3.72 1ot3G1 HIS 92 H 0.00 0.52 0.05 -0.55 8.41 8.44 1ot3G1 HIS 92 HA -0.03 0.00 0.41 -0.75 4.63 4.25 1ot3G1 HIS 92 HB2 -0.04 0.03 0.19 -0.04 3.26 3.40 1ot3G1 HIS 92 HB3 -0.06 0.03 0.03 -0.04 3.20 3.16 1ot3G1 HIS 92 HD2 -0.10 -0.02 -0.26 -0.04 6.97 6.54 1ot3G1 HIS 92 HE1 0.10 0.01 -0.02 -0.04 7.75 7.80 1ot3G1 THR 93 H 0.08 0.37 -0.40 -0.55 8.28 7.77 1ot3G1 THR 93 HA -0.01 0.19 0.81 -0.75 4.39 4.63 1ot3G1 THR 93 HB -0.02 -0.10 0.05 -0.04 4.32 4.21 1ot3G1 THR 93 HG23 0.13 0.02 -0.08 -0.04 1.22 1.25 1ot3G1 ALA 94 H 0.02 0.03 -0.51 -0.55 8.40 7.39 1ot3G1 ALA 94 HA 0.02 -0.03 0.42 -0.75 4.34 4.00 1ot3G1 ALA 94 HB3 -0.01 0.02 0.19 -0.04 1.41 1.56 1ot3G1 PRO 95 HA -0.00 0.13 0.56 -0.51 4.44 4.62 1ot3G1 PRO 95 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1ot3G1 PRO 95 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1ot3G1 PRO 95 HG2 0.01 -0.02 0.12 -0.04 2.03 2.11 1ot3G1 PRO 95 HG3 0.02 -0.03 0.10 -0.04 2.03 2.08 1ot3G1 PRO 95 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 1ot3G1 PRO 95 HD3 0.03 0.13 0.21 -0.04 3.65 3.98 1ot3G1 THR 96 H 0.01 0.36 0.29 -0.55 8.28 8.39 1ot3G1 THR 96 HA 0.01 0.04 0.55 -0.75 4.39 4.23 1ot3G1 THR 96 HB 0.01 0.18 -0.22 -0.04 4.32 4.24 1ot3G1 THR 96 HG23 0.02 0.05 -0.14 -0.04 1.22 1.10 1ot3G1 ASN 97 H 0.02 0.06 0.18 -0.55 8.53 8.24 1ot3G1 ASN 97 HA 0.02 0.26 0.90 -0.75 4.76 5.19 1ot3G1 ASN 97 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 1ot3G1 ASN 97 HB3 0.01 0.03 -0.02 -0.04 2.79 2.77 1ot3G1 ASN 97 HD21 0.01 0.00 -0.03 -0.04 7.03 6.98 1ot3G1 ASN 97 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.68 1ot3G1 LYS 98 H 0.02 -0.05 0.07 -0.55 8.42 7.91 1ot3G1 LYS 98 HA 0.03 0.13 0.52 -0.75 4.32 4.24 1ot3G1 LYS 98 HB2 0.04 0.03 0.01 -0.04 1.87 1.91 1ot3G1 LYS 98 HB3 0.05 0.17 0.16 -0.04 1.79 2.12 1ot3G1 LYS 98 HG2 0.03 -0.14 0.02 -0.04 1.46 1.33 1ot3G1 LYS 98 HG3 0.03 0.00 -0.27 -0.04 1.46 1.19 1ot3G1 LYS 98 HD2 0.04 0.01 -0.43 -0.04 1.69 1.27 1ot3G1 LYS 98 HD3 0.03 -0.04 -0.14 -0.04 1.68 1.49 1ot3G1 LYS 98 HE2 0.02 0.14 -0.13 -0.04 2.99 2.98 1ot3G1 LYS 98 HE3 0.02 -0.10 -0.07 -0.04 2.99 2.80 1ot3G1 LYS 99 H 0.05 0.25 0.27 -0.55 8.42 8.43 1ot3G1 LYS 99 HA 0.05 0.18 0.72 -0.75 4.32 4.52 1ot3G1 LYS 99 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1ot3G1 LYS 99 HB3 0.04 -0.04 0.15 -0.04 1.79 1.89 1ot3G1 LYS 99 HG2 0.03 0.09 -0.05 -0.04 1.46 1.49 1ot3G1 LYS 99 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 1ot3G1 LYS 99 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1ot3G1 LYS 99 HD3 0.02 -0.04 0.05 -0.04 1.68 1.66 1ot3G1 LYS 99 HE2 0.04 -0.04 0.13 -0.04 2.99 3.08 1ot3G1 LYS 99 HE3 0.03 0.08 0.01 -0.04 2.99 3.08 1ot3G1 LEU 100 H 0.06 0.17 0.06 -0.55 8.37 8.11 1ot3G1 LEU 100 HA 0.14 0.24 0.83 -0.75 4.35 4.80 1ot3G1 LEU 100 HB2 0.08 -0.01 -0.20 -0.04 1.64 1.47 1ot3G1 LEU 100 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 1ot3G1 LEU 100 HG 0.13 0.12 -0.04 -0.04 1.64 1.81 1ot3G1 LEU 100 HD13 0.24 -0.01 -0.01 -0.04 0.93 1.11 1ot3G1 LEU 100 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.77 1ot3G1 LYS 101 H 0.07 0.86 0.32 -0.55 8.42 9.12 1ot3G1 LYS 101 HA 0.01 0.19 1.05 -0.75 4.32 4.82 1ot3G1 LYS 101 HB2 0.02 -0.02 -0.14 -0.04 1.87 1.68 1ot3G1 LYS 101 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 1ot3G1 LYS 101 HG2 -0.03 -0.06 -0.29 -0.04 1.46 1.04 1ot3G1 LYS 101 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1ot3G1 LYS 101 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 1ot3G1 LYS 101 HD3 -0.03 0.01 -0.13 -0.04 1.68 1.49 1ot3G1 LYS 101 HE2 -0.01 -0.09 -0.11 -0.04 2.99 2.75 1ot3G1 LYS 101 HE3 0.01 -0.08 -0.11 -0.04 2.99 2.76 1ot3G1 ILE 102 H -0.04 0.73 0.33 -0.55 8.25 8.72 1ot3G1 ILE 102 HA -0.07 0.17 1.13 -0.75 4.18 4.66 1ot3G1 ILE 102 HB -0.16 -0.06 0.14 -0.04 1.89 1.78 1ot3G1 ILE 102 HG12 -0.19 0.01 -0.14 -0.04 1.49 1.14 1ot3G1 ILE 102 HG13 -0.10 -0.03 -0.29 -0.04 1.21 0.75 1ot3G1 ILE 102 HG23 -0.26 -0.01 -0.10 -0.04 0.93 0.51 1ot3G1 ILE 102 HD13 -0.57 -0.00 -0.10 -0.04 0.88 0.17 1ot3G1 MET 103 H -0.03 0.73 0.40 -0.55 8.47 9.02 1ot3G1 MET 103 HA -0.06 0.34 1.16 -0.75 4.52 5.20 1ot3G1 MET 103 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.07 1ot3G1 MET 103 HB3 -0.08 0.17 -0.07 -0.04 2.03 2.01 1ot3G1 MET 103 HG2 -0.12 0.03 -0.03 -0.04 2.63 2.47 1ot3G1 MET 103 HG3 -0.08 -0.02 -0.26 -0.04 2.56 2.16 1ot3G1 MET 103 HE3 -0.45 0.02 -0.03 -0.04 2.10 1.60 1ot3G1 GLU 104 H -0.03 0.50 0.30 -0.55 8.60 8.83 1ot3G1 GLU 104 HA 0.05 0.03 0.78 -0.75 4.29 4.40 1ot3G1 GLU 104 HB2 0.01 0.07 0.19 -0.04 2.09 2.31 1ot3G1 GLU 104 HB3 -0.00 -0.13 0.30 -0.04 1.99 2.11 1ot3G1 GLU 104 HG2 0.08 0.00 -0.07 -0.04 2.34 2.31 1ot3G1 GLU 104 HG3 0.07 0.05 0.04 -0.04 2.34 2.46 1ot3G1 ARG 105 H 0.13 0.58 0.25 -0.55 8.46 8.87 1ot3G1 ARG 105 HA 0.24 -0.06 0.30 -0.75 4.34 4.07 1ot3G1 ARG 105 HB2 0.14 0.27 -0.04 -0.04 1.90 2.23 1ot3G1 ARG 105 HB3 0.21 -0.08 0.11 -0.04 1.80 2.00 1ot3G1 ARG 105 HG2 0.22 0.08 -0.01 -0.04 1.67 1.92 1ot3G1 ARG 105 HG3 0.20 -0.05 -0.11 -0.04 1.67 1.67 1ot3G1 ARG 105 HD2 0.32 -0.02 -0.04 -0.04 3.22 3.44 1ot3G1 ARG 105 HD3 0.41 -0.08 0.03 -0.04 3.22 3.54 1ot3G1 SER 106 H 0.24 -0.03 0.09 -0.55 8.46 8.21 1ot3G1 SER 106 HA 0.11 0.37 0.64 -0.75 4.49 4.85 1ot3G1 SER 106 HB2 0.44 0.01 0.15 -0.04 3.95 4.52 1ot3G1 SER 106 HB3 0.37 0.19 -0.25 -0.04 3.93 4.19 1ot3G1 ILE 107 H -0.00 0.29 0.12 -0.55 8.25 8.11 1ot3G1 ILE 107 HA -0.09 0.13 0.64 -0.75 4.18 4.10 1ot3G1 ILE 107 HB -0.09 0.07 -0.00 -0.04 1.89 1.82 1ot3G1 ILE 107 HG12 -0.14 -0.04 0.01 -0.04 1.49 1.27 1ot3G1 ILE 107 HG13 0.02 -0.03 0.09 -0.04 1.21 1.24 1ot3G1 ILE 107 HG23 -0.94 0.03 -0.09 -0.04 0.93 -0.10 1ot3G1 ILE 107 HD13 -0.02 0.04 -0.04 -0.04 0.88 0.82 1ot3G1 PHE 108 H -0.37 0.09 -0.05 -0.55 8.34 7.46 1ot3G1 PHE 108 HA -0.67 0.18 0.42 -0.75 4.62 3.80 1ot3G1 PHE 108 HB2 0.19 -0.04 -0.04 -0.04 3.15 3.22 1ot3G1 PHE 108 HB3 -0.01 0.12 -0.01 -0.04 3.06 3.11 1ot3G1 PHE 108 HD2 0.10 -0.04 -0.03 -0.04 7.28 7.28 1ot3G1 PHE 108 HE2 0.00 0.09 -0.06 -0.04 7.38 7.37 1ot3G1 PHE 108 HZ -0.09 0.16 -0.08 -0.04 7.32 7.26 1ot3G1 SER 109 H 0.11 0.04 -0.27 -0.55 8.46 7.80 1ot3G1 SER 109 HA -0.56 0.16 0.38 -0.75 4.49 3.72 1ot3G1 SER 109 HB2 0.35 0.02 -0.03 -0.04 3.95 4.24 1ot3G1 SER 109 HB3 0.57 0.06 0.00 -0.04 3.93 4.52 1ot3G1 ALA 110 H -0.02 0.25 -0.34 -0.55 8.40 7.73 1ot3G1 ALA 110 HA 0.22 -0.05 0.37 -0.75 4.34 4.12 1ot3G1 ALA 110 HB3 -0.07 0.07 0.06 -0.04 1.41 1.43 1ot3G1 ARG 111 H -0.47 0.36 -0.40 -0.55 8.46 7.40 1ot3G1 ARG 111 HA -0.40 0.03 0.45 -0.75 4.34 3.66 1ot3G1 ARG 111 HB2 -1.82 0.04 0.07 -0.04 1.90 0.15 1ot3G1 ARG 111 HB3 -1.20 0.04 0.17 -0.04 1.80 0.77 1ot3G1 ARG 111 HG2 -0.64 0.02 -0.34 -0.04 1.67 0.68 1ot3G1 ARG 111 HG3 -0.91 -0.04 -0.07 -0.04 1.67 0.62 1ot3G1 ARG 111 HD2 -1.04 0.00 -0.03 -0.04 3.22 2.12 1ot3G1 ARG 111 HD3 -1.04 0.02 -0.04 -0.04 3.22 2.12 1ot3G1 TYR 112 H -0.84 0.62 0.06 -0.55 8.29 7.58 1ot3G1 TYR 112 HA -0.27 0.07 0.36 -0.75 4.56 3.96 1ot3G1 TYR 112 HB2 -1.14 -0.02 0.01 -0.04 3.06 1.87 1ot3G1 TYR 112 HB3 -0.58 0.01 0.01 -0.04 2.98 2.37 1ot3G1 TYR 112 HD2 -1.00 -0.05 -0.08 -0.04 7.15 5.98 1ot3G1 TYR 112 HE2 -0.11 -0.00 -0.03 -0.04 6.85 6.66 1ot3G1 CYS 113 H -0.21 0.46 -0.37 -0.55 8.50 7.83 1ot3G1 CYS 113 HA -0.17 0.24 1.01 -0.75 4.58 4.91 1ot3G1 CYS 113 HB2 -0.29 0.13 0.15 -0.04 2.97 2.91 1ot3G1 CYS 113 HB3 -0.50 -0.06 -0.02 -0.04 2.97 2.35 1ot3G1 PHE 114 H 0.00 0.26 0.08 -0.55 8.34 8.13 1ot3G1 PHE 114 HA 0.05 0.01 0.40 -0.75 4.62 4.32 1ot3G1 PHE 114 HB2 0.01 0.10 0.20 -0.04 3.15 3.42 1ot3G1 PHE 114 HB3 0.09 -0.00 0.01 -0.04 3.06 3.12 1ot3G1 PHE 114 HD2 0.11 0.05 -0.09 -0.04 7.28 7.31 1ot3G1 PHE 114 HE2 0.23 -0.03 -0.08 -0.04 7.38 7.47 1ot3G1 PHE 114 HZ 0.24 0.01 -0.06 -0.04 7.32 7.46 1ot3G1 VAL 115 H 0.14 0.81 0.12 -0.55 8.24 8.77 1ot3G1 VAL 115 HA 0.16 -0.04 0.32 -0.75 4.13 3.81 1ot3G1 VAL 115 HB 0.07 0.21 0.23 -0.04 2.12 2.60 1ot3G1 VAL 115 HG13 0.27 -0.02 -0.17 -0.04 0.97 1.01 1ot3G1 VAL 115 HG23 0.15 -0.01 -0.01 -0.04 0.95 1.03 1ot3G1 GLU 116 H 0.05 0.30 -0.47 -0.55 8.60 7.93 1ot3G1 GLU 116 HA 0.08 0.01 0.34 -0.75 4.29 3.97 1ot3G1 GLU 116 HB2 0.04 0.07 0.01 -0.04 2.09 2.17 1ot3G1 GLU 116 HB3 -0.01 0.18 -0.12 -0.04 1.99 2.00 1ot3G1 GLU 116 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 1ot3G1 GLU 116 HG3 -0.01 -0.06 -0.20 -0.04 2.34 2.02 1ot3G1 ASN 117 H 0.02 0.56 -0.19 -0.55 8.53 8.38 1ot3G1 ASN 117 HA -0.00 0.02 0.45 -0.75 4.76 4.47 1ot3G1 ASN 117 HB2 -0.08 0.13 0.06 -0.04 2.88 2.95 1ot3G1 ASN 117 HB3 0.04 0.04 0.11 -0.04 2.79 2.94 1ot3G1 ASN 117 HD21 -0.16 -0.03 0.00 -0.04 7.03 6.80 1ot3G1 ASN 117 HD22 -0.27 -0.01 -0.05 -0.04 7.74 7.37 1ot3G1 MET 118 H 0.12 0.72 -0.05 -0.55 8.47 8.71 1ot3G1 MET 118 HA 0.13 -0.04 0.34 -0.75 4.52 4.19 1ot3G1 MET 118 HB2 0.15 0.19 0.07 -0.04 2.15 2.51 1ot3G1 MET 118 HB3 0.12 -0.11 -0.06 -0.04 2.03 1.94 1ot3G1 MET 118 HG2 0.16 -0.04 -0.01 -0.04 2.63 2.69 1ot3G1 MET 118 HG3 0.24 0.01 -0.01 -0.04 2.56 2.75 1ot3G1 MET 118 HE3 0.26 -0.02 -0.08 -0.04 2.10 2.21 1ot3G1 ARG 119 H 0.02 0.33 -0.66 -0.55 8.46 7.60 1ot3G1 ARG 119 HA -0.04 0.15 0.55 -0.75 4.34 4.24 1ot3G1 ARG 119 HB2 -0.32 0.03 0.06 -0.04 1.90 1.64 1ot3G1 ARG 119 HB3 -0.26 0.17 0.15 -0.04 1.80 1.82 1ot3G1 ARG 119 HG2 -0.30 -0.02 -0.13 -0.04 1.67 1.18 1ot3G1 ARG 119 HG3 -0.58 -0.04 -0.02 -0.04 1.67 0.98 1ot3G1 ARG 119 HD2 -0.88 -0.05 -0.05 -0.04 3.22 2.20 1ot3G1 ARG 119 HD3 -2.11 0.00 -0.04 -0.04 3.22 1.03 1ot3G1 ARG 120 H -0.04 0.39 0.01 -0.55 8.46 8.27 1ot3G1 ARG 120 HA -0.04 0.05 0.42 -0.75 4.34 4.01 1ot3G1 ARG 120 HB2 0.00 0.05 0.20 -0.04 1.90 2.12 1ot3G1 ARG 120 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.75 1ot3G1 ARG 120 HG2 -0.05 -0.04 0.06 -0.04 1.67 1.60 1ot3G1 ARG 120 HG3 -0.05 0.24 0.18 -0.04 1.67 1.99 1ot3G1 ARG 120 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1ot3G1 ARG 120 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1ot3G1 ASN 121 H 0.05 0.56 -0.01 -0.55 8.53 8.58 1ot3G1 ASN 121 HA 0.05 0.10 0.51 -0.75 4.76 4.66 1ot3G1 ASN 121 HB2 0.10 -0.01 0.14 -0.04 2.88 3.06 1ot3G1 ASN 121 HB3 0.11 -0.02 0.07 -0.04 2.79 2.91 1ot3G1 ASN 121 HD21 0.21 -0.05 -0.08 -0.04 7.03 7.08 1ot3G1 ASN 121 HD22 0.25 -0.02 -0.04 -0.04 7.74 7.89 1ot3G1 GLY 122 H 0.01 0.31 -1.08 -0.55 8.43 7.13 1ot3G1 GLY 122 HA2 0.01 0.11 0.19 -0.51 4.01 3.81 1ot3G1 GLY 122 HA3 0.02 0.01 0.28 -0.51 4.01 3.82 1ot3G1 SER 123 H 0.06 0.07 -0.49 -0.55 8.46 7.55 1ot3G1 SER 123 HA 0.05 -0.01 0.29 -0.75 4.49 4.07 1ot3G1 SER 123 HB2 0.10 0.01 0.12 -0.04 3.95 4.13 1ot3G1 SER 123 HB3 0.08 -0.08 -0.07 -0.04 3.93 3.82 1ot3G1 LEU 124 H 0.06 0.72 -0.12 -0.55 8.37 8.49 1ot3G1 LEU 124 HA 0.06 0.07 0.79 -0.75 4.35 4.51 1ot3G1 LEU 124 HB2 0.11 0.06 -0.20 -0.04 1.64 1.57 1ot3G1 LEU 124 HB3 0.14 -0.03 -0.19 -0.04 1.64 1.52 1ot3G1 LEU 124 HG 0.10 -0.05 -0.28 -0.04 1.64 1.37 1ot3G1 LEU 124 HD13 0.16 0.02 -0.16 -0.04 0.93 0.91 1ot3G1 LEU 124 HD23 0.07 0.01 -0.33 -0.04 0.89 0.60 1ot3G1 GLU 125 H 0.04 0.13 0.08 -0.55 8.60 8.30 1ot3G1 GLU 125 HA 0.03 0.19 0.42 -0.75 4.29 4.17 1ot3G1 GLU 125 HB2 0.02 -0.12 0.10 -0.04 2.09 2.05 1ot3G1 GLU 125 HB3 0.02 -0.06 0.12 -0.04 1.99 2.03 1ot3G1 GLU 125 HG2 0.01 0.12 0.04 -0.04 2.34 2.47 1ot3G1 GLU 125 HG3 0.01 0.09 0.11 -0.04 2.34 2.50 1ot3G1 GLN 126 H 0.03 0.20 0.17 -0.55 8.47 8.33 1ot3G1 GLN 126 HA 0.11 0.12 0.34 -0.75 4.36 4.17 1ot3G1 GLN 126 HB2 0.03 0.06 0.18 -0.04 2.15 2.38 1ot3G1 GLN 126 HB3 0.04 -0.04 0.10 -0.04 2.02 2.07 1ot3G1 GLN 126 HG2 0.04 0.03 0.00 -0.04 2.40 2.43 1ot3G1 GLN 126 HG3 0.08 -0.02 -0.10 -0.04 2.39 2.31 1ot3G1 GLN 126 HE21 0.10 0.04 -0.01 -0.04 6.97 7.06 1ot3G1 GLN 126 HE22 0.17 -0.04 -0.00 -0.04 7.69 7.78 1ot3G1 GLY 127 H 0.04 0.10 -0.17 -0.55 8.43 7.85 1ot3G1 GLY 127 HA2 0.03 0.09 0.37 -0.51 4.01 4.00 1ot3G1 GLY 127 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 1ot3G1 MET 128 H 0.05 0.16 -0.20 -0.55 8.47 7.93 1ot3G1 MET 128 HA 0.02 0.07 0.43 -0.75 4.52 4.29 1ot3G1 MET 128 HB2 0.05 0.07 0.02 -0.04 2.15 2.25 1ot3G1 MET 128 HB3 0.02 -0.03 0.01 -0.04 2.03 2.00 1ot3G1 MET 128 HG2 -0.01 0.04 0.01 -0.04 2.63 2.63 1ot3G1 MET 128 HG3 0.01 -0.10 0.03 -0.04 2.56 2.46 1ot3G1 MET 128 HE3 -0.07 0.01 0.02 -0.04 2.10 2.03 1ot3G1 TYR 129 H 0.18 0.54 -0.25 -0.55 8.29 8.21 1ot3G1 TYR 129 HA 0.04 0.02 0.37 -0.75 4.56 4.23 1ot3G1 TYR 129 HB2 0.04 0.05 -0.09 -0.04 3.06 3.01 1ot3G1 TYR 129 HB3 0.03 0.09 0.01 -0.04 2.98 3.07 1ot3G1 TYR 129 HD2 0.04 0.02 -0.12 -0.04 7.15 7.05 1ot3G1 TYR 129 HE2 0.04 0.01 -0.13 -0.04 6.85 6.72 1ot3G1 ASN 130 H 0.08 0.53 -0.20 -0.55 8.53 8.40 1ot3G1 ASN 130 HA -0.19 0.03 0.42 -0.75 4.76 4.26 1ot3G1 ASN 130 HB2 0.01 0.16 0.13 -0.04 2.88 3.14 1ot3G1 ASN 130 HB3 -0.02 -0.04 -0.01 -0.04 2.79 2.68 1ot3G1 ASN 130 HD21 0.07 -0.07 -0.08 -0.04 7.03 6.92 1ot3G1 ASN 130 HD22 0.04 -0.04 -0.07 -0.04 7.74 7.63 1ot3G1 THR 131 H -0.02 0.33 -0.26 -0.55 8.28 7.78 1ot3G1 THR 131 HA -0.03 0.04 0.40 -0.75 4.39 4.05 1ot3G1 THR 131 HB 0.02 0.11 0.15 -0.04 4.32 4.57 1ot3G1 THR 131 HG23 0.15 -0.01 -0.10 -0.04 1.22 1.23 1ot3G1 LEU 132 H -0.04 0.46 -0.13 -0.55 8.37 8.11 1ot3G1 LEU 132 HA -0.08 0.00 0.32 -0.75 4.35 3.84 1ot3G1 LEU 132 HB2 -0.08 0.14 0.10 -0.04 1.64 1.76 1ot3G1 LEU 132 HB3 -0.07 -0.05 -0.03 -0.04 1.64 1.45 1ot3G1 LEU 132 HG -0.02 0.18 0.08 -0.04 1.64 1.83 1ot3G1 LEU 132 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.84 1ot3G1 LEU 132 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 1ot3G1 GLU 133 H -0.24 0.52 -0.28 -0.55 8.60 8.06 1ot3G1 GLU 133 HA 0.13 -0.01 0.40 -0.75 4.29 4.05 1ot3G1 GLU 133 HB2 -0.29 0.09 0.17 -0.04 2.09 2.02 1ot3G1 GLU 133 HB3 -0.08 -0.02 -0.04 -0.04 1.99 1.80 1ot3G1 GLU 133 HG2 -0.83 0.06 -0.02 -0.04 2.34 1.51 1ot3G1 GLU 133 HG3 -0.29 -0.02 -0.04 -0.04 2.34 1.95 1ot3G1 GLU 134 H -0.08 0.71 -0.02 -0.55 8.60 8.66 1ot3G1 GLU 134 HA -0.06 -0.02 0.36 -0.75 4.29 3.83 1ot3G1 GLU 134 HB2 -0.18 0.11 0.15 -0.04 2.09 2.14 1ot3G1 GLU 134 HB3 -0.21 -0.05 0.03 -0.04 1.99 1.72 1ot3G1 GLU 134 HG2 -0.08 0.34 0.12 -0.04 2.34 2.68 1ot3G1 GLU 134 HG3 -0.11 -0.07 -0.01 -0.04 2.34 2.12 1ot3G1 TRP 135 H 0.03 0.54 -0.30 -0.55 7.97 7.70 1ot3G1 TRP 135 HA -0.05 -0.00 0.40 -0.75 4.62 4.21 1ot3G1 TRP 135 HB2 -0.34 0.14 0.16 -0.04 3.23 3.15 1ot3G1 TRP 135 HB3 -0.30 -0.05 -0.05 -0.04 3.23 2.79 1ot3G1 TRP 135 HD1 -0.16 0.04 -0.16 -0.04 7.22 6.90 1ot3G1 TRP 135 HE1 -0.11 -0.03 -0.05 -0.04 10.20 9.97 1ot3G1 TRP 135 HE3 0.03 -0.03 0.02 -0.04 7.59 7.57 1ot3G1 TRP 135 HZ2 -0.10 -0.01 -0.03 -0.04 7.44 7.26 1ot3G1 TRP 135 HZ3 0.09 0.01 -0.03 -0.04 7.13 7.16 1ot3G1 TRP 135 HH2 -0.07 0.01 -0.03 -0.04 7.19 7.06 1ot3G1 TYR 136 H -0.00 0.53 -0.09 -0.55 8.29 8.17 1ot3G1 TYR 136 HA 0.05 -0.03 0.43 -0.75 4.56 4.25 1ot3G1 TYR 136 HB2 -0.04 0.16 0.20 -0.04 3.06 3.33 1ot3G1 TYR 136 HB3 -0.06 -0.05 0.01 -0.04 2.98 2.83 1ot3G1 TYR 136 HD2 -0.10 -0.01 -0.08 -0.04 7.15 6.91 1ot3G1 TYR 136 HE2 -0.13 -0.05 -0.06 -0.04 6.85 6.57 1ot3G1 LYS 137 H 0.11 0.54 -0.12 -0.55 8.42 8.39 1ot3G1 LYS 137 HA 0.08 0.03 0.38 -0.75 4.32 4.06 1ot3G1 LYS 137 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 1ot3G1 LYS 137 HB3 0.04 -0.03 0.02 -0.04 1.79 1.78 1ot3G1 LYS 137 HG2 0.06 -0.03 -0.02 -0.04 1.46 1.43 1ot3G1 LYS 137 HG3 0.05 0.14 -0.04 -0.04 1.46 1.57 1ot3G1 LYS 137 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1ot3G1 LYS 137 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1ot3G1 LYS 137 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 1ot3G1 LYS 137 HE3 0.01 -0.01 -0.18 -0.04 2.99 2.77 1ot3G1 PHE 138 H 0.16 0.40 -0.29 -0.55 8.34 8.05 1ot3G1 PHE 138 HA -0.04 0.08 0.47 -0.75 4.62 4.38 1ot3G1 PHE 138 HB2 -0.20 -0.00 0.07 -0.04 3.15 2.97 1ot3G1 PHE 138 HB3 -0.16 0.09 0.16 -0.04 3.06 3.11 1ot3G1 PHE 138 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.15 1ot3G1 PHE 138 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.28 1ot3G1 PHE 138 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 1ot3G1 ILE 139 H 0.20 0.61 0.01 -0.55 8.25 8.52 1ot3G1 ILE 139 HA -0.05 -0.03 0.44 -0.75 4.18 3.79 1ot3G1 ILE 139 HB 0.14 0.10 0.17 -0.04 1.89 2.25 1ot3G1 ILE 139 HG12 0.26 -0.06 0.03 -0.04 1.49 1.68 1ot3G1 ILE 139 HG13 0.42 0.26 0.12 -0.04 1.21 1.97 1ot3G1 ILE 139 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1ot3G1 ILE 139 HD13 0.07 -0.04 -0.10 -0.04 0.88 0.78 1ot3G1 GLU 140 H 0.04 0.47 -0.23 -0.55 8.60 8.34 1ot3G1 GLU 140 HA 0.02 0.09 0.40 -0.75 4.29 4.05 1ot3G1 GLU 140 HB2 0.06 -0.04 0.17 -0.04 2.09 2.24 1ot3G1 GLU 140 HB3 0.07 -0.05 0.11 -0.04 1.99 2.07 1ot3G1 GLU 140 HG2 0.05 0.18 0.03 -0.04 2.34 2.56 1ot3G1 GLU 140 HG3 0.03 0.01 -0.15 -0.04 2.34 2.18 1ot3G1 GLU 141 H -0.15 0.28 -0.88 -0.55 8.60 7.30 1ot3G1 GLU 141 HA -0.05 0.15 0.83 -0.75 4.29 4.46 1ot3G1 GLU 141 HB2 -0.15 0.10 0.04 -0.04 2.09 2.04 1ot3G1 GLU 141 HB3 -0.07 -0.08 0.14 -0.04 1.99 1.94 1ot3G1 GLU 141 HG2 -0.01 0.06 -0.13 -0.04 2.34 2.21 1ot3G1 GLU 141 HG3 -0.02 0.07 -0.32 -0.04 2.34 2.03 1ot3G1 SER 142 H -0.18 0.27 0.15 -0.55 8.46 8.14 1ot3G1 SER 142 HA -0.14 0.18 0.95 -0.75 4.49 4.72 1ot3G1 SER 142 HB2 -0.47 -0.03 0.05 -0.04 3.95 3.46 1ot3G1 SER 142 HB3 -0.24 -0.07 0.03 -0.04 3.93 3.61 1ot3G1 ILE 143 H -0.05 0.61 0.37 -0.55 8.25 8.63 1ot3G1 ILE 143 HA 0.15 0.13 1.07 -0.75 4.18 4.78 1ot3G1 ILE 143 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 1ot3G1 ILE 143 HG12 0.12 0.05 -0.12 -0.04 1.49 1.51 1ot3G1 ILE 143 HG13 0.02 -0.10 -0.12 -0.04 1.21 0.97 1ot3G1 ILE 143 HG23 0.16 0.03 -0.12 -0.04 0.93 0.96 1ot3G1 ILE 143 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.88 1ot3G1 HIS 144 H 0.14 0.62 0.13 -0.55 8.41 8.76 1ot3G1 HIS 144 HA -0.00 0.07 0.60 -0.75 4.63 4.55 1ot3G1 HIS 144 HB2 -0.01 -0.05 -0.17 -0.04 3.26 3.00 1ot3G1 HIS 144 HB3 -0.04 0.16 -0.19 -0.04 3.20 3.10 1ot3G1 HIS 144 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 1ot3G1 HIS 144 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 1ot3G1 VAL 145 H -0.01 0.20 0.07 -0.55 8.24 7.95 1ot3G1 VAL 145 HA -0.24 0.24 0.93 -0.75 4.13 4.30 1ot3G1 VAL 145 HB 0.06 -0.02 0.08 -0.04 2.12 2.19 1ot3G1 VAL 145 HG13 -0.89 -0.01 -0.08 -0.04 0.97 -0.06 1ot3G1 VAL 145 HG23 -0.17 0.03 -0.21 -0.04 0.95 0.56 1ot3G1 GLN 146 H -0.23 0.30 0.06 -0.55 8.47 8.05 1ot3G1 GLN 146 HA -0.17 0.01 0.44 -0.75 4.36 3.89 1ot3G1 GLN 146 HB2 -0.15 0.08 0.13 -0.04 2.15 2.17 1ot3G1 GLN 146 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.03 1ot3G1 GLN 146 HG2 -0.04 0.39 -0.02 -0.04 2.40 2.69 1ot3G1 GLN 146 HG3 -0.08 -0.21 0.01 -0.04 2.39 2.06 1ot3G1 GLN 146 HE21 0.12 -0.02 0.02 -0.04 6.97 7.04 1ot3G1 GLN 146 HE22 -0.00 -0.10 0.01 -0.04 7.69 7.56 1ot3G1 ALA 147 H -0.03 0.18 0.10 -0.55 8.40 8.10 1ot3G1 ALA 147 HA 0.00 0.12 0.77 -0.75 4.34 4.48 1ot3G1 ALA 147 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 1ot3G1 ASP 148 H -0.22 0.20 0.11 -0.55 8.40 7.95 1ot3G1 ASP 148 HA -0.18 0.10 0.64 -0.75 4.63 4.43 1ot3G1 ASP 148 HB2 -1.02 0.12 0.28 -0.04 2.71 2.05 1ot3G1 ASP 148 HB3 -1.28 -0.01 0.07 -0.04 2.70 1.43 1ot3G1 LEU 149 H -0.25 0.53 0.32 -0.55 8.37 8.43 1ot3G1 LEU 149 HA -0.05 0.31 0.93 -0.75 4.35 4.78 1ot3G1 LEU 149 HB2 0.06 0.05 -0.13 -0.04 1.64 1.58 1ot3G1 LEU 149 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1ot3G1 LEU 149 HG 0.03 -0.09 -0.31 -0.04 1.64 1.23 1ot3G1 LEU 149 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 1ot3G1 LEU 149 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.89 1ot3G1 ILE 150 H -0.04 0.45 0.23 -0.55 8.25 8.34 1ot3G1 ILE 150 HA -0.01 0.22 1.12 -0.75 4.18 4.75 1ot3G1 ILE 150 HB -0.14 0.04 0.10 -0.04 1.89 1.85 1ot3G1 ILE 150 HG12 -0.00 -0.04 -0.12 -0.04 1.49 1.29 1ot3G1 ILE 150 HG13 -0.08 0.02 -0.47 -0.04 1.21 0.64 1ot3G1 ILE 150 HG23 -0.15 -0.02 -0.20 -0.04 0.93 0.52 1ot3G1 ILE 150 HD13 -0.15 0.01 -0.16 -0.04 0.88 0.54 1ot3G1 ILE 151 H 0.02 0.44 0.14 -0.55 8.25 8.30 1ot3G1 ILE 151 HA 0.01 0.20 0.88 -0.75 4.18 4.52 1ot3G1 ILE 151 HB 0.03 -0.05 0.19 -0.04 1.89 2.01 1ot3G1 ILE 151 HG12 0.07 0.04 -0.05 -0.04 1.49 1.51 1ot3G1 ILE 151 HG13 0.05 -0.04 -0.13 -0.04 1.21 1.04 1ot3G1 ILE 151 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.75 1ot3G1 ILE 151 HD13 0.18 0.01 -0.07 -0.04 0.88 0.96 1ot3G1 TYR 152 H 0.07 0.37 0.07 -0.55 8.29 8.24 1ot3G1 TYR 152 HA -0.08 0.07 0.61 -0.75 4.56 4.41 1ot3G1 TYR 152 HB2 -0.18 0.05 -0.06 -0.04 3.06 2.83 1ot3G1 TYR 152 HB3 -0.12 0.00 0.05 -0.04 2.98 2.86 1ot3G1 TYR 152 HD2 -0.10 0.09 -0.22 -0.04 7.15 6.89 1ot3G1 TYR 152 HE2 -0.12 -0.04 -0.19 -0.04 6.85 6.46 1ot3G1 LEU 153 H 0.05 0.60 0.21 -0.55 8.37 8.68 1ot3G1 LEU 153 HA -0.20 0.24 0.56 -0.75 4.35 4.20 1ot3G1 LEU 153 HB2 -0.05 -0.10 0.24 -0.04 1.64 1.68 1ot3G1 LEU 153 HB3 -0.13 0.08 0.12 -0.04 1.64 1.67 1ot3G1 LEU 153 HG -0.13 0.13 0.07 -0.04 1.64 1.66 1ot3G1 LEU 153 HD13 -0.18 -0.04 -0.11 -0.04 0.93 0.56 1ot3G1 LEU 153 HD23 -0.49 -0.01 -0.10 -0.04 0.89 0.25 1ot3G1 ARG 154 H -0.64 0.51 -0.16 -0.55 8.46 7.62 1ot3G1 ARG 154 HA -0.58 -0.12 0.30 -0.75 4.34 3.18 1ot3G1 ARG 154 HB2 -1.55 0.01 -0.03 -0.04 1.90 0.29 1ot3G1 ARG 154 HB3 -0.45 0.00 -0.02 -0.04 1.80 1.29 1ot3G1 ARG 154 HG2 -0.12 0.08 -0.16 -0.04 1.67 1.43 1ot3G1 ARG 154 HG3 -0.16 -0.07 0.00 -0.04 1.67 1.41 1ot3G1 ARG 154 HD2 -0.10 0.00 -0.05 -0.04 3.22 3.04 1ot3G1 ARG 154 HD3 -0.16 -0.00 -0.05 -0.04 3.22 2.97 1ot3G1 THR 155 H 0.00 0.04 0.10 -0.55 8.28 7.88 1ot3G1 THR 155 HA -0.06 0.21 0.70 -0.75 4.39 4.49 1ot3G1 THR 155 HB -0.03 -0.13 0.17 -0.04 4.32 4.30 1ot3G1 THR 155 HG23 -0.05 0.10 -0.22 -0.04 1.22 1.01 1ot3G1 SER 156 H -0.05 0.20 0.18 -0.55 8.46 8.25 1ot3G1 SER 156 HA -0.38 0.31 0.88 -0.75 4.49 4.55 1ot3G1 SER 156 HB2 -0.12 0.07 0.12 -0.04 3.95 3.98 1ot3G1 SER 156 HB3 -0.08 0.14 -0.10 -0.04 3.93 3.85 1ot3G1 PRO 157 HA -0.02 0.11 0.33 -0.51 4.44 4.35 1ot3G1 PRO 157 HB2 -0.07 0.01 0.04 -0.04 2.28 2.22 1ot3G1 PRO 157 HB3 -0.01 0.06 -0.10 -0.04 2.02 1.93 1ot3G1 PRO 157 HG2 -0.13 0.09 0.11 -0.04 2.03 2.06 1ot3G1 PRO 157 HG3 -0.15 0.11 0.10 -0.04 2.03 2.05 1ot3G1 PRO 157 HD2 -0.30 0.12 0.21 -0.04 3.68 3.68 1ot3G1 PRO 157 HD3 -1.12 0.22 0.21 -0.04 3.65 2.92 1ot3G1 GLU 158 H -0.06 0.12 -0.26 -0.55 8.60 7.86 1ot3G1 GLU 158 HA 0.02 0.11 0.46 -0.75 4.29 4.12 1ot3G1 GLU 158 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1ot3G1 GLU 158 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.01 1ot3G1 GLU 158 HG2 -0.04 0.07 0.01 -0.04 2.34 2.35 1ot3G1 GLU 158 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 1ot3G1 VAL 159 H -0.01 0.08 -0.06 -0.55 8.24 7.70 1ot3G1 VAL 159 HA 0.03 0.09 0.48 -0.75 4.13 3.99 1ot3G1 VAL 159 HB -0.01 -0.09 0.20 -0.04 2.12 2.18 1ot3G1 VAL 159 HG13 0.00 0.03 -0.04 -0.04 0.97 0.93 1ot3G1 VAL 159 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 1ot3G1 ALA 160 H 0.02 0.64 -0.09 -0.55 8.40 8.42 1ot3G1 ALA 160 HA 0.04 0.26 0.53 -0.75 4.34 4.41 1ot3G1 ALA 160 HB3 0.05 0.04 -0.02 -0.04 1.41 1.44 1ot3G1 TYR 161 H 0.17 0.33 -0.30 -0.55 8.29 7.94 1ot3G1 TYR 161 HA 0.03 -0.00 0.40 -0.75 4.56 4.24 1ot3G1 TYR 161 HB2 0.02 0.11 0.21 -0.04 3.06 3.36 1ot3G1 TYR 161 HB3 0.01 0.17 0.23 -0.04 2.98 3.34 1ot3G1 TYR 161 HD2 0.03 0.01 -0.09 -0.04 7.15 7.05 1ot3G1 TYR 161 HE2 0.02 0.03 -0.02 -0.04 6.85 6.85 1ot3G1 GLU 162 H 0.13 0.46 -0.15 -0.55 8.60 8.50 1ot3G1 GLU 162 HA 0.03 0.04 0.40 -0.75 4.29 4.00 1ot3G1 GLU 162 HB2 0.05 0.13 0.20 -0.04 2.09 2.42 1ot3G1 GLU 162 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 1ot3G1 GLU 162 HG2 0.10 -0.02 0.04 -0.04 2.34 2.41 1ot3G1 GLU 162 HG3 0.13 0.20 0.11 -0.04 2.34 2.73 1ot3G1 ARG 163 H 0.02 0.46 -0.13 -0.55 8.46 8.25 1ot3G1 ARG 163 HA -0.00 0.05 0.43 -0.75 4.34 4.06 1ot3G1 ARG 163 HB2 0.02 0.23 0.21 -0.04 1.90 2.31 1ot3G1 ARG 163 HB3 0.01 -0.15 -0.02 -0.04 1.80 1.60 1ot3G1 ARG 163 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 1ot3G1 ARG 163 HG3 0.02 0.17 0.07 -0.04 1.67 1.89 1ot3G1 ARG 163 HD2 0.03 -0.17 -0.17 -0.04 3.22 2.86 1ot3G1 ARG 163 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.12 1ot3G1 ILE 164 H -0.04 0.54 -0.11 -0.55 8.25 8.09 1ot3G1 ILE 164 HA -0.03 -0.11 0.34 -0.75 4.18 3.62 1ot3G1 ILE 164 HB -0.15 0.21 0.07 -0.04 1.89 1.98 1ot3G1 ILE 164 HG12 0.02 -0.21 -0.07 -0.04 1.49 1.19 1ot3G1 ILE 164 HG13 0.01 0.26 0.11 -0.04 1.21 1.55 1ot3G1 ILE 164 HG23 -0.08 -0.03 -0.12 -0.04 0.93 0.66 1ot3G1 ILE 164 HD13 0.06 -0.00 -0.22 -0.04 0.88 0.67 1ot3G1 ARG 165 H -0.14 0.32 -0.49 -0.55 8.46 7.59 1ot3G1 ARG 165 HA -0.13 0.08 0.60 -0.75 4.34 4.14 1ot3G1 ARG 165 HB2 -0.35 0.08 0.07 -0.04 1.90 1.65 1ot3G1 ARG 165 HB3 -0.10 0.04 0.03 -0.04 1.80 1.74 1ot3G1 ARG 165 HG2 -0.05 -0.01 -0.01 -0.04 1.67 1.55 1ot3G1 ARG 165 HG3 -0.11 0.02 0.05 -0.04 1.67 1.58 1ot3G1 ARG 165 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1ot3G1 ARG 165 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1ot3G1 GLN 166 H -0.04 0.35 -0.04 -0.55 8.47 8.19 1ot3G1 GLN 166 HA -0.02 0.03 0.55 -0.75 4.36 4.17 1ot3G1 GLN 166 HB2 -0.01 -0.01 0.21 -0.04 2.15 2.30 1ot3G1 GLN 166 HB3 -0.00 -0.08 0.05 -0.04 2.02 1.94 1ot3G1 GLN 166 HG2 -0.01 0.41 0.06 -0.04 2.40 2.82 1ot3G1 GLN 166 HG3 0.00 -0.12 -0.04 -0.04 2.39 2.19 1ot3G1 GLN 166 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1ot3G1 GLN 166 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1ot3G1 ARG 167 H -0.03 0.40 -0.11 -0.55 8.46 8.17 1ot3G1 ARG 167 HA -0.01 0.04 0.37 -0.75 4.34 3.98 1ot3G1 ARG 167 HB2 -0.02 0.07 0.05 -0.04 1.90 1.96 1ot3G1 ARG 167 HB3 -0.01 -0.26 0.14 -0.04 1.80 1.63 1ot3G1 ARG 167 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 1ot3G1 ARG 167 HG3 -0.00 0.21 -0.00 -0.04 1.67 1.83 1ot3G1 ARG 167 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1ot3G1 ARG 167 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.10 1ot3G1 ALA 168 H -0.01 0.01 0.00 -0.55 8.40 7.86 1ot3G1 ALA 168 HA -0.02 0.25 0.68 -0.75 4.34 4.50 1ot3G1 ALA 168 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1ot3G1 ARG 169 H -0.03 0.16 -0.06 -0.55 8.46 7.99 1ot3G1 ARG 169 HA -0.01 0.17 0.64 -0.75 4.34 4.39 1ot3G1 ARG 169 HB2 -0.03 0.14 0.15 -0.04 1.90 2.12 1ot3G1 ARG 169 HB3 -0.03 -0.67 0.27 -0.04 1.80 1.33 1ot3G1 ARG 169 HG2 0.00 0.05 0.00 -0.04 1.67 1.68 1ot3G1 ARG 169 HG3 0.01 -0.06 0.05 -0.04 1.67 1.64 1ot3G1 ARG 169 HD2 0.02 -0.13 0.07 -0.04 3.22 3.13 1ot3G1 ARG 169 HD3 -0.00 0.15 0.08 -0.04 3.22 3.41 1ot3G1 SER 170 H -0.04 -0.23 0.08 -0.55 8.46 7.73 1ot3G1 SER 170 HA -0.04 0.24 0.41 -0.75 4.49 4.35 1ot3G1 SER 170 HB2 -0.02 0.26 -0.05 -0.04 3.95 4.10 1ot3G1 SER 170 HB3 -0.02 -0.18 -0.03 -0.04 3.93 3.66 1ot3G1 GLU 171 H -0.02 0.06 0.12 -0.55 8.60 8.21 1ot3G1 GLU 171 HA -0.05 0.24 0.46 -0.75 4.29 4.19 1ot3G1 GLU 171 HB2 0.07 -0.12 0.09 -0.04 2.09 2.08 1ot3G1 GLU 171 HB3 0.16 0.09 -0.06 -0.04 1.99 2.14 1ot3G1 GLU 171 HG2 0.02 0.06 -0.00 -0.04 2.34 2.38 1ot3G1 GLU 171 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1ot3G1 GLU 172 H -0.07 -0.07 0.04 -0.55 8.60 7.95 1ot3G1 GLU 172 HA -0.69 0.23 0.59 -0.75 4.29 3.67 1ot3G1 GLU 172 HB2 -0.00 0.02 0.03 -0.04 2.09 2.09 1ot3G1 GLU 172 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 1ot3G1 GLU 172 HG2 -0.00 -0.15 0.11 -0.04 2.34 2.26 1ot3G1 GLU 172 HG3 -0.02 0.09 -0.10 -0.04 2.34 2.27 1ot3G1 SER 173 H -0.09 -0.19 -0.23 -0.55 8.46 7.40 1ot3G1 SER 173 HA -0.10 0.10 0.39 -0.75 4.49 4.13 1ot3G1 SER 173 HB2 -0.07 0.25 0.06 -0.04 3.95 4.15 1ot3G1 SER 173 HB3 -0.06 -0.15 0.08 -0.04 3.93 3.76 1ot3G1 CYS 174 H -0.15 0.46 0.01 -0.55 8.50 8.27 1ot3G1 CYS 174 HA -0.07 0.05 0.29 -0.75 4.58 4.09 1ot3G1 CYS 174 HB2 -0.10 0.18 -0.48 -0.04 2.97 2.53 1ot3G1 CYS 174 HB3 -0.13 0.05 -0.13 -0.04 2.97 2.72 1ot3G1 VAL 175 H -0.09 0.09 0.21 -0.55 8.24 7.90 1ot3G1 VAL 175 HA -0.08 0.25 0.89 -0.75 4.13 4.43 1ot3G1 VAL 175 HB 0.07 -0.04 0.08 -0.04 2.12 2.19 1ot3G1 VAL 175 HG13 -0.26 0.03 0.05 -0.04 0.97 0.76 1ot3G1 VAL 175 HG23 0.10 -0.01 0.06 -0.04 0.95 1.06 1ot3G1 PRO 176 HA 0.17 0.13 0.49 -0.51 4.44 4.72 1ot3G1 PRO 176 HB2 0.12 -0.18 0.09 -0.04 2.28 2.26 1ot3G1 PRO 176 HB3 0.08 0.06 0.14 -0.04 2.02 2.25 1ot3G1 PRO 176 HG2 0.04 0.08 0.11 -0.04 2.03 2.22 1ot3G1 PRO 176 HG3 0.04 0.14 0.08 -0.04 2.03 2.26 1ot3G1 PRO 176 HD2 0.00 0.02 0.26 -0.04 3.68 3.92 1ot3G1 PRO 176 HD3 -0.03 0.35 0.33 -0.04 3.65 4.27 1ot3G1 LEU 177 H 0.07 0.23 0.19 -0.55 8.37 8.31 1ot3G1 LEU 177 HA 0.15 0.12 0.38 -0.75 4.35 4.24 1ot3G1 LEU 177 HB2 -0.67 0.10 0.13 -0.04 1.64 1.15 1ot3G1 LEU 177 HB3 -0.16 -0.02 0.14 -0.04 1.64 1.57 1ot3G1 LEU 177 HG -0.07 -0.02 -0.30 -0.04 1.64 1.20 1ot3G1 LEU 177 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1ot3G1 LEU 177 HD23 -0.19 0.02 -0.03 -0.04 0.89 0.65 1ot3G1 LYS 178 H 0.05 0.12 -0.19 -0.55 8.42 7.85 1ot3G1 LYS 178 HA 0.05 0.06 0.35 -0.75 4.32 4.03 1ot3G1 LYS 178 HB2 0.04 0.02 0.09 -0.04 1.87 1.99 1ot3G1 LYS 178 HB3 0.10 0.02 0.02 -0.04 1.79 1.88 1ot3G1 LYS 178 HG2 0.08 0.05 -0.08 -0.04 1.46 1.47 1ot3G1 LYS 178 HG3 0.05 -0.04 0.06 -0.04 1.46 1.49 1ot3G1 LYS 178 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 1ot3G1 LYS 178 HD3 0.04 0.05 -0.00 -0.04 1.68 1.73 1ot3G1 LYS 178 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1ot3G1 LYS 178 HE3 0.02 -0.07 0.02 -0.04 2.99 2.92 1ot3G1 TYR 179 H 0.24 0.26 -0.37 -0.55 8.29 7.87 1ot3G1 TYR 179 HA 0.08 0.06 0.41 -0.75 4.56 4.35 1ot3G1 TYR 179 HB2 0.10 0.01 0.13 -0.04 3.06 3.26 1ot3G1 TYR 179 HB3 0.12 0.15 0.10 -0.04 2.98 3.31 1ot3G1 TYR 179 HD2 0.14 0.01 -0.03 -0.04 7.15 7.23 1ot3G1 TYR 179 HE2 0.26 -0.01 -0.04 -0.04 6.85 7.02 1ot3G1 LEU 180 H 0.24 0.41 -0.08 -0.55 8.37 8.40 1ot3G1 LEU 180 HA 0.04 -0.04 0.40 -0.75 4.35 4.00 1ot3G1 LEU 180 HB2 0.16 0.15 0.12 -0.04 1.64 2.03 1ot3G1 LEU 180 HB3 0.12 -0.06 0.05 -0.04 1.64 1.72 1ot3G1 LEU 180 HG 0.28 0.03 -0.01 -0.04 1.64 1.90 1ot3G1 LEU 180 HD13 0.27 0.01 -0.08 -0.04 0.93 1.09 1ot3G1 LEU 180 HD23 0.17 -0.00 -0.01 -0.04 0.89 1.01 1ot3G1 GLN 181 H 0.07 0.42 -0.44 -0.55 8.47 7.97 1ot3G1 GLN 181 HA 0.07 -0.01 0.55 -0.75 4.36 4.22 1ot3G1 GLN 181 HB2 0.04 0.17 0.16 -0.04 2.15 2.49 1ot3G1 GLN 181 HB3 0.04 -0.02 0.04 -0.04 2.02 2.04 1ot3G1 GLN 181 HG2 -0.00 -0.10 -0.01 -0.04 2.40 2.25 1ot3G1 GLN 181 HG3 0.02 0.31 -0.06 -0.04 2.39 2.62 1ot3G1 GLN 181 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.89 1ot3G1 GLN 181 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.55 1ot3G1 GLU 182 H 0.02 0.57 0.02 -0.55 8.60 8.67 1ot3G1 GLU 182 HA 0.02 0.03 0.49 -0.75 4.29 4.08 1ot3G1 GLU 182 HB2 -0.06 0.12 0.23 -0.04 2.09 2.33 1ot3G1 GLU 182 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.97 1ot3G1 GLU 182 HG2 0.03 -0.02 0.05 -0.04 2.34 2.37 1ot3G1 GLU 182 HG3 0.04 0.06 0.12 -0.04 2.34 2.52 1ot3G1 LEU 183 H -0.12 0.55 -0.10 -0.55 8.37 8.15 1ot3G1 LEU 183 HA -0.12 0.06 0.36 -0.75 4.35 3.89 1ot3G1 LEU 183 HB2 -0.10 0.08 0.09 -0.04 1.64 1.67 1ot3G1 LEU 183 HB3 -0.09 -0.10 -0.01 -0.04 1.64 1.39 1ot3G1 LEU 183 HG -0.65 0.14 -0.01 -0.04 1.64 1.08 1ot3G1 LEU 183 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 1ot3G1 LEU 183 HD23 -0.51 -0.00 -0.11 -0.04 0.89 0.23 1ot3G1 HIS 184 H 0.13 0.32 -0.51 -0.55 8.41 7.81 1ot3G1 HIS 184 HA 0.07 -0.03 0.47 -0.75 4.63 4.38 1ot3G1 HIS 184 HB2 0.03 0.05 0.15 -0.04 3.26 3.46 1ot3G1 HIS 184 HB3 0.04 0.17 0.23 -0.04 3.20 3.60 1ot3G1 HIS 184 HD2 0.06 0.04 -0.08 -0.04 6.97 6.93 1ot3G1 HIS 184 HE1 0.02 0.14 0.04 -0.04 7.75 7.91 1ot3G1 GLU 185 H 0.11 0.57 -0.02 -0.55 8.60 8.71 1ot3G1 GLU 185 HA 0.04 0.01 0.43 -0.75 4.29 4.02 1ot3G1 GLU 185 HB2 0.04 0.12 0.21 -0.04 2.09 2.42 1ot3G1 GLU 185 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 1ot3G1 GLU 185 HG2 0.10 0.25 0.12 -0.04 2.34 2.76 1ot3G1 GLU 185 HG3 0.06 -0.02 0.04 -0.04 2.34 2.37 1ot3G1 LEU 186 H 0.02 0.48 -0.12 -0.55 8.37 8.21 1ot3G1 LEU 186 HA 0.02 0.06 0.37 -0.75 4.35 4.05 1ot3G1 LEU 186 HB2 -0.04 -0.02 0.08 -0.04 1.64 1.62 1ot3G1 LEU 186 HB3 -0.05 0.14 0.04 -0.04 1.64 1.73 1ot3G1 LEU 186 HG -0.01 0.02 0.10 -0.04 1.64 1.70 1ot3G1 LEU 186 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 1ot3G1 LEU 186 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 1ot3G1 HIS 187 H 0.13 0.41 -0.31 -0.55 8.41 8.09 1ot3G1 HIS 187 HA 0.19 0.02 0.36 -0.75 4.63 4.44 1ot3G1 HIS 187 HB2 -0.05 0.16 0.17 -0.04 3.26 3.50 1ot3G1 HIS 187 HB3 -0.18 -0.05 -0.11 -0.04 3.20 2.82 1ot3G1 HIS 187 HD2 -0.08 0.00 -0.13 -0.04 6.97 6.72 1ot3G1 HIS 187 HE1 -0.10 -0.04 -0.14 -0.04 7.75 7.44 1ot3G1 GLU 188 H -0.06 0.60 -0.17 -0.55 8.60 8.42 1ot3G1 GLU 188 HA -0.12 -0.00 0.38 -0.75 4.29 3.79 1ot3G1 GLU 188 HB2 -0.01 0.21 0.22 -0.04 2.09 2.47 1ot3G1 GLU 188 HB3 -0.13 -0.07 0.02 -0.04 1.99 1.77 1ot3G1 GLU 188 HG2 -0.52 0.08 0.08 -0.04 2.34 1.93 1ot3G1 GLU 188 HG3 -0.26 -0.05 -0.02 -0.04 2.34 1.97 1ot3G1 ASP 189 H 0.06 0.68 -0.05 -0.55 8.40 8.54 1ot3G1 ASP 189 HA 0.18 -0.04 0.41 -0.75 4.63 4.43 1ot3G1 ASP 189 HB2 0.06 0.07 0.09 -0.04 2.71 2.89 1ot3G1 ASP 189 HB3 0.06 0.01 0.03 -0.04 2.70 2.76 1ot3G1 TRP 190 H 0.10 0.21 -0.63 -0.55 7.97 7.11 1ot3G1 TRP 190 HA -0.17 0.19 0.75 -0.75 4.62 4.63 1ot3G1 TRP 190 HB2 -0.18 -0.00 -0.04 -0.04 3.23 2.97 1ot3G1 TRP 190 HB3 -0.21 0.03 0.10 -0.04 3.23 3.12 1ot3G1 TRP 190 HD1 -0.29 0.08 0.02 -0.04 7.22 6.98 1ot3G1 TRP 190 HE1 -0.14 0.05 -0.11 -0.04 10.20 9.96 1ot3G1 TRP 190 HE3 -0.36 0.02 -0.12 -0.04 7.59 7.09 1ot3G1 TRP 190 HZ2 0.05 0.03 -0.16 -0.04 7.44 7.33 1ot3G1 TRP 190 HZ3 -0.12 -0.12 -0.11 -0.04 7.13 6.74 1ot3G1 TRP 190 HH2 0.14 -0.15 -0.16 -0.04 7.19 6.98 1ot3G1 LEU 191 H -0.33 0.73 0.13 -0.55 8.37 8.35 1ot3G1 LEU 191 HA -0.63 0.26 0.80 -0.75 4.35 4.03 1ot3G1 LEU 191 HB2 -1.05 0.04 0.02 -0.04 1.64 0.60 1ot3G1 LEU 191 HB3 -0.67 -0.06 0.09 -0.04 1.64 0.96 1ot3G1 LEU 191 HG -1.86 -0.02 -0.16 -0.04 1.64 -0.45 1ot3G1 LEU 191 HD13 -0.97 -0.05 -0.13 -0.04 0.93 -0.25 1ot3G1 LEU 191 HD23 -1.20 0.03 -0.13 -0.04 0.89 -0.44 1ot3G1 ILE 192 H -0.19 0.31 -0.18 -0.55 8.25 7.64 1ot3G1 ILE 192 HA -0.13 0.20 1.01 -0.75 4.18 4.50 1ot3G1 ILE 192 HB -0.38 0.10 0.22 -0.04 1.89 1.79 1ot3G1 ILE 192 HG12 -0.01 -0.10 -0.38 -0.04 1.49 0.95 1ot3G1 ILE 192 HG13 0.03 -0.07 -0.04 -0.04 1.21 1.09 1ot3G1 ILE 192 HG23 -0.28 -0.01 -0.11 -0.04 0.93 0.49 1ot3G1 ILE 192 HD13 0.06 0.07 0.03 -0.04 0.88 1.00 1ot3G1 HIS 193 H -0.21 0.59 0.17 -0.55 8.41 8.41 1ot3G1 HIS 193 HA -0.01 0.07 0.45 -0.75 4.63 4.38 1ot3G1 HIS 193 HB2 -0.01 0.02 0.12 -0.04 3.26 3.35 1ot3G1 HIS 193 HB3 -0.01 -0.00 0.20 -0.04 3.20 3.35 1ot3G1 HIS 193 HD2 -0.00 -0.02 -0.19 -0.04 6.97 6.71 1ot3G1 HIS 193 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 1ot3G1 GLN 194 H -0.03 0.13 -1.14 -0.55 8.47 6.88 1ot3G1 GLN 194 HA 0.01 0.08 0.33 -0.75 4.36 4.03 1ot3G1 GLN 194 HB2 0.03 0.17 -0.36 -0.04 2.15 1.94 1ot3G1 GLN 194 HB3 0.00 0.09 -0.06 -0.04 2.02 2.01 1ot3G1 GLN 194 HG2 -0.01 -0.03 0.06 -0.04 2.40 2.38 1ot3G1 GLN 194 HG3 -0.00 -0.02 0.09 -0.04 2.39 2.42 1ot3G1 GLN 194 HE21 -0.08 -0.06 0.02 -0.04 6.97 6.80 1ot3G1 GLN 194 HE22 -0.03 0.00 0.04 -0.04 7.69 7.66 1ot3G1 CYS 200 HA -0.04 -0.08 0.24 -0.75 4.58 3.94 1ot3G1 CYS 200 HB2 -0.05 0.04 0.19 -0.04 2.97 3.10 1ot3G1 CYS 200 HB3 -0.06 0.12 0.19 -0.04 2.97 3.18 1ot3G1 LYS 201 H -0.03 0.13 0.19 -0.55 8.42 8.16 1ot3G1 LYS 201 HA -0.05 0.13 0.74 -0.75 4.32 4.38 1ot3G1 LYS 201 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1ot3G1 LYS 201 HB3 -0.01 0.00 0.07 -0.04 1.79 1.80 1ot3G1 LYS 201 HG2 -0.01 0.04 0.03 -0.04 1.46 1.47 1ot3G1 LYS 201 HG3 -0.00 0.00 0.07 -0.04 1.46 1.49 1ot3G1 LYS 201 HD2 0.02 -0.01 0.04 -0.04 1.69 1.69 1ot3G1 LYS 201 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1ot3G1 LYS 201 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ot3G1 LYS 201 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1ot3G1 VAL 202 H -0.06 0.18 0.25 -0.55 8.24 8.06 1ot3G1 VAL 202 HA -0.08 0.20 1.06 -0.75 4.13 4.56 1ot3G1 VAL 202 HB -0.09 0.01 0.20 -0.04 2.12 2.20 1ot3G1 VAL 202 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.73 1ot3G1 VAL 202 HG23 -0.24 0.03 -0.02 -0.04 0.95 0.68 1ot3G1 LEU 203 H -0.01 0.75 0.36 -0.55 8.37 8.92 1ot3G1 LEU 203 HA -0.00 0.14 0.80 -0.75 4.35 4.54 1ot3G1 LEU 203 HB2 0.02 0.03 0.02 -0.04 1.64 1.68 1ot3G1 LEU 203 HB3 0.02 -0.09 0.23 -0.04 1.64 1.75 1ot3G1 LEU 203 HG 0.02 -0.02 -0.15 -0.04 1.64 1.44 1ot3G1 LEU 203 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1ot3G1 LEU 203 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 1ot3G1 VAL 204 H -0.01 0.28 0.10 -0.55 8.24 8.06 1ot3G1 VAL 204 HA -0.05 0.15 0.63 -0.75 4.13 4.11 1ot3G1 VAL 204 HB -0.04 -0.02 0.25 -0.04 2.12 2.27 1ot3G1 VAL 204 HG13 -0.16 -0.02 -0.06 -0.04 0.97 0.68 1ot3G1 VAL 204 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 1ot3G1 LEU 205 H -0.10 0.38 0.18 -0.55 8.37 8.28 1ot3G1 LEU 205 HA -0.05 0.06 0.70 -0.75 4.35 4.30 1ot3G1 LEU 205 HB2 -0.14 0.02 0.10 -0.04 1.64 1.58 1ot3G1 LEU 205 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.52 1ot3G1 LEU 205 HG -0.02 0.06 -0.11 -0.04 1.64 1.53 1ot3G1 LEU 205 HD13 0.02 0.00 -0.05 -0.04 0.93 0.86 1ot3G1 LEU 205 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1ot3G1 ASP 206 H -0.07 0.28 0.14 -0.55 8.40 8.20 1ot3G1 ASP 206 HA -0.12 0.34 0.69 -0.75 4.63 4.79 1ot3G1 ASP 206 HB2 -0.10 0.03 0.01 -0.04 2.71 2.62 1ot3G1 ASP 206 HB3 -0.06 -0.01 0.02 -0.04 2.70 2.61 1ot3G1 ALA 207 H -0.04 0.06 -0.27 -0.55 8.40 7.60 1ot3G1 ALA 207 HA -0.02 0.08 0.45 -0.75 4.34 4.10 1ot3G1 ALA 207 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1ot3G1 ASP 208 H -0.03 0.64 -0.18 -0.55 8.40 8.28 1ot3G1 ASP 208 HA -0.00 0.09 0.09 -0.75 4.63 4.05 1ot3G1 ASP 208 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.71 1ot3G1 ASP 208 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.64