============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 5 1.000 1.561 -13.692 -20.008 -99.200 -91.000 HIS 7 0.900 -1.584 -17.272 -20.816 -99.200 -91.000 PHE 25 1.000 11.602 -4.391 -21.762 -99.200 -91.000 PHE 65 1.000 -8.865 -9.201 1.882 -99.200 -91.000 HIS 88 0.900 0.643 -20.513 -5.372 -99.200 -91.000 HIS 93 0.900 -5.021 -6.475 -0.762 -99.200 -91.000 TYR 97 0.840 -2.067 5.651 -6.204 -99.200 -91.000 TYR 103 0.840 3.118 3.187 -7.256 -99.200 -91.000 HIS 106 0.900 6.436 -0.257 -4.541 -99.200 -91.000 TYR 107 0.840 13.468 -3.140 -6.220 -99.200 -91.000 TYR 109 0.840 12.004 -7.893 -5.689 -99.200 -91.000 PHE 110 1.000 6.115 -8.635 0.852 -99.200 -91.000 HIS 113 0.900 14.767 -6.271 5.862 -99.200 -91.000 TYR 127 0.840 -3.413 0.814 -15.544 -99.200 -91.000 PHE 138 1.000 7.732 6.268 -12.442 -99.200 -91.000 PHE 139 1.000 7.201 -1.512 -15.016 -99.200 -91.000 HIS 147 0.900 0.938 7.336 -20.544 -99.200 -91.000 TYR 154 0.840 2.311 -11.453 -15.617 -99.200 -91.000 PHE 155 1.000 4.712 -5.343 -12.150 -99.200 -91.000 TYR 157 0.840 7.388 -9.426 -8.701 -99.200 -91.000 PHE 158 1.000 9.949 -18.091 -8.387 -99.200 -91.000 TYR 159 0.840 12.511 -13.139 -15.125 -99.200 -91.000 HIS 170 0.900 6.210 -1.612 -9.709 -99.200 -91.000 TRP 181 1.040 -10.915 5.451 -8.057 -99.200 -91.000 TRP6 181 1.020 -11.408 4.739 -5.846 -99.200 -91.000 TRP 186 1.040 0.851 -6.699 -5.005 -99.200 -91.000 TRP6 186 1.020 -0.451 -5.356 -3.562 -99.200 -91.000 TYR 192 0.840 -1.242 -13.970 1.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3itqB1 GLU 12 HA 0.08 -0.04 0.20 -0.75 4.29 3.78 3itqB1 GLU 12 HB2 0.04 -0.04 0.07 -0.04 2.09 2.11 3itqB1 GLU 12 HB3 0.04 -0.08 0.10 -0.04 1.99 2.01 3itqB1 GLU 12 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 3itqB1 GLU 12 HG3 0.04 0.05 -0.22 -0.04 2.34 2.16 3itqB1 GLN 13 H 0.05 0.02 0.10 -0.55 8.47 8.09 3itqB1 GLN 13 HA 0.05 0.05 0.64 -0.75 4.36 4.34 3itqB1 GLN 13 HB2 0.01 0.03 -0.08 -0.04 2.15 2.07 3itqB1 GLN 13 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3itqB1 GLN 13 HG2 0.02 -0.02 0.06 -0.04 2.40 2.41 3itqB1 GLN 13 HG3 0.01 -0.04 0.13 -0.04 2.39 2.46 3itqB1 GLN 13 HE21 0.00 -0.01 0.01 -0.04 6.97 6.92 3itqB1 GLN 13 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 3itqB1 THR 14 H 0.06 0.17 0.15 -0.55 8.28 8.11 3itqB1 THR 14 HA -0.00 0.17 0.94 -0.75 4.39 4.74 3itqB1 THR 14 HB 0.16 -0.18 0.09 -0.04 4.32 4.34 3itqB1 THR 14 HG23 0.20 0.01 -0.05 -0.04 1.22 1.34 3itqB1 ILE 15 H 0.05 0.06 0.08 -0.55 8.25 7.88 3itqB1 ILE 15 HA 0.03 0.10 0.49 -0.75 4.18 4.04 3itqB1 ILE 15 HB 0.12 -0.08 0.04 -0.04 1.89 1.93 3itqB1 ILE 15 HG12 0.09 0.05 -0.02 -0.04 1.49 1.57 3itqB1 ILE 15 HG13 0.06 -0.08 0.03 -0.04 1.21 1.18 3itqB1 ILE 15 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 3itqB1 ILE 15 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 3itqB1 PHE 16 H 0.26 -0.06 -0.06 -0.55 8.34 7.93 3itqB1 PHE 16 HA -0.15 0.19 0.40 -0.75 4.62 4.31 3itqB1 PHE 16 HB2 -0.22 -0.03 0.01 -0.04 3.15 2.87 3itqB1 PHE 16 HB3 0.03 -0.08 0.05 -0.04 3.06 3.01 3itqB1 PHE 16 HD2 -0.55 -0.03 -0.17 -0.04 7.28 6.49 3itqB1 PHE 16 HE2 -0.11 0.03 -0.08 -0.04 7.38 7.18 3itqB1 PHE 16 HZ -0.04 -0.03 -0.14 -0.04 7.32 7.06 3itqB1 ASP 17 H -0.85 0.27 0.00 -0.55 8.40 7.28 3itqB1 ASP 17 HA -0.15 0.08 0.77 -0.75 4.63 4.58 3itqB1 ASP 17 HB2 -0.16 0.17 -0.14 -0.04 2.71 2.54 3itqB1 ASP 17 HB3 -0.35 0.02 0.20 -0.04 2.70 2.53 3itqB1 HIS 18 H -0.15 0.29 -0.07 -0.55 8.41 7.93 3itqB1 HIS 18 HA -0.16 0.08 0.65 -0.75 4.63 4.46 3itqB1 HIS 18 HB2 -0.43 -0.03 -0.03 -0.04 3.26 2.73 3itqB1 HIS 18 HB3 -0.18 0.07 -0.10 -0.04 3.20 2.94 3itqB1 HIS 18 HD2 -2.34 -0.04 -0.11 -0.04 6.97 4.43 3itqB1 HIS 18 HE1 -0.20 -0.00 -0.04 -0.04 7.75 7.46 3itqB1 LYS 19 H 0.02 0.13 0.10 -0.55 8.42 8.12 3itqB1 LYS 19 HA 0.07 0.18 0.77 -0.75 4.32 4.59 3itqB1 LYS 19 HB2 0.03 -0.03 0.10 -0.04 1.87 1.93 3itqB1 LYS 19 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 3itqB1 LYS 19 HG2 0.00 -0.01 0.08 -0.04 1.46 1.50 3itqB1 LYS 19 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.35 3itqB1 LYS 19 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 3itqB1 LYS 19 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 3itqB1 LYS 19 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 3itqB1 LYS 19 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 3itqB1 GLY 20 H 0.05 0.12 0.16 -0.55 8.43 8.22 3itqB1 GLY 20 HA2 0.03 -0.00 0.29 -0.51 4.01 3.82 3itqB1 GLY 20 HA3 0.03 0.08 0.50 -0.51 4.01 4.10 3itqB1 ASN 21 H 0.02 0.06 0.21 -0.55 8.53 8.28 3itqB1 ASN 21 HA 0.04 0.34 1.02 -0.75 4.76 5.40 3itqB1 ASN 21 HB2 0.02 -0.04 0.06 -0.04 2.88 2.87 3itqB1 ASN 21 HB3 0.02 0.05 0.16 -0.04 2.79 2.98 3itqB1 ASN 21 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 3itqB1 ASN 21 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 3itqB1 VAL 22 H 0.01 0.15 0.14 -0.55 8.24 7.99 3itqB1 VAL 22 HA -0.00 0.30 0.96 -0.75 4.13 4.63 3itqB1 VAL 22 HB -0.02 0.03 -0.05 -0.04 2.12 2.04 3itqB1 VAL 22 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.74 3itqB1 VAL 22 HG23 -0.01 -0.04 -0.07 -0.04 0.95 0.79 3itqB1 ILE 23 H -0.06 0.67 0.21 -0.55 8.25 8.53 3itqB1 ILE 23 HA -0.14 0.18 0.80 -0.75 4.18 4.27 3itqB1 ILE 23 HB -0.19 -0.07 0.07 -0.04 1.89 1.66 3itqB1 ILE 23 HG12 -0.66 0.07 -0.15 -0.04 1.49 0.71 3itqB1 ILE 23 HG13 -0.16 -0.07 -0.44 -0.04 1.21 0.50 3itqB1 ILE 23 HG23 -0.40 0.01 -0.27 -0.04 0.93 0.22 3itqB1 ILE 23 HD13 -0.30 0.01 -0.16 -0.04 0.88 0.40 3itqB1 LYS 24 H -0.05 0.21 0.02 -0.55 8.42 8.05 3itqB1 LYS 24 HA -0.03 0.10 0.82 -0.75 4.32 4.44 3itqB1 LYS 24 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.98 3itqB1 LYS 24 HB3 -0.02 0.06 -0.00 -0.04 1.79 1.78 3itqB1 LYS 24 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.31 3itqB1 LYS 24 HG3 -0.02 -0.02 -0.10 -0.04 1.46 1.29 3itqB1 LYS 24 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3itqB1 LYS 24 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 3itqB1 LYS 24 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3itqB1 LYS 24 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 3itqB1 THR 25 H -0.04 0.55 0.29 -0.55 8.28 8.53 3itqB1 THR 25 HA -0.03 0.20 0.78 -0.75 4.39 4.59 3itqB1 THR 25 HB -0.03 -0.10 0.21 -0.04 4.32 4.36 3itqB1 THR 25 HG23 -0.06 0.06 -0.06 -0.04 1.22 1.12 3itqB1 GLU 26 H -0.02 0.15 0.14 -0.55 8.60 8.33 3itqB1 GLU 26 HA -0.01 0.11 0.29 -0.75 4.29 3.93 3itqB1 GLU 26 HB2 -0.01 0.02 0.14 -0.04 2.09 2.19 3itqB1 GLU 26 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 3itqB1 GLU 26 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 3itqB1 GLU 26 HG3 -0.01 0.02 0.05 -0.04 2.34 2.37 3itqB1 ASP 27 H -0.01 0.01 -0.24 -0.55 8.40 7.61 3itqB1 ASP 27 HA -0.01 0.28 1.01 -0.75 4.63 5.15 3itqB1 ASP 27 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 3itqB1 ASP 27 HB3 -0.01 -0.02 -0.13 -0.04 2.70 2.50 3itqB1 ARG 28 H -0.02 0.23 -0.15 -0.55 8.46 7.98 3itqB1 ARG 28 HA -0.01 0.07 0.64 -0.75 4.34 4.29 3itqB1 ARG 28 HB2 -0.01 -0.04 -0.46 -0.04 1.90 1.35 3itqB1 ARG 28 HB3 -0.01 -0.00 -0.10 -0.04 1.80 1.64 3itqB1 ARG 28 HG2 -0.01 0.19 -0.15 -0.04 1.67 1.66 3itqB1 ARG 28 HG3 -0.00 -0.07 0.09 -0.04 1.67 1.64 3itqB1 ARG 28 HD2 -0.00 -0.16 -0.09 -0.04 3.22 2.92 3itqB1 ARG 28 HD3 -0.00 0.24 -0.13 -0.04 3.22 3.29 3itqB1 GLU 29 H -0.01 0.14 0.12 -0.55 8.60 8.31 3itqB1 GLU 29 HA -0.02 0.20 1.00 -0.75 4.29 4.72 3itqB1 GLU 29 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 3itqB1 GLU 29 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 3itqB1 GLU 29 HG2 -0.01 0.09 -0.31 -0.04 2.34 2.08 3itqB1 GLU 29 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.16 3itqB1 ILE 30 H -0.04 0.65 0.33 -0.55 8.25 8.64 3itqB1 ILE 30 HA -0.00 0.27 0.59 -0.75 4.18 4.28 3itqB1 ILE 30 HB -0.07 -0.10 0.13 -0.04 1.89 1.81 3itqB1 ILE 30 HG12 -0.06 0.05 0.02 -0.04 1.49 1.46 3itqB1 ILE 30 HG13 -0.05 -0.03 -0.07 -0.04 1.21 1.02 3itqB1 ILE 30 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 3itqB1 ILE 30 HD13 -0.02 -0.04 -0.26 -0.04 0.88 0.52 3itqB1 GLN 31 H 0.02 0.68 0.25 -0.55 8.47 8.87 3itqB1 GLN 31 HA 0.01 0.19 0.84 -0.75 4.36 4.64 3itqB1 GLN 31 HB2 0.03 -0.18 0.12 -0.04 2.15 2.08 3itqB1 GLN 31 HB3 0.03 0.08 -0.02 -0.04 2.02 2.06 3itqB1 GLN 31 HG2 0.01 0.02 -0.07 -0.04 2.40 2.32 3itqB1 GLN 31 HG3 0.01 0.06 -0.13 -0.04 2.39 2.29 3itqB1 GLN 31 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.87 3itqB1 GLN 31 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 3itqB1 ILE 32 H 0.03 0.66 0.14 -0.55 8.25 8.53 3itqB1 ILE 32 HA 0.07 0.14 0.87 -0.75 4.18 4.51 3itqB1 ILE 32 HB 0.06 0.01 0.06 -0.04 1.89 1.97 3itqB1 ILE 32 HG12 0.16 0.02 -0.22 -0.04 1.49 1.40 3itqB1 ILE 32 HG13 0.04 -0.10 -0.47 -0.04 1.21 0.64 3itqB1 ILE 32 HG23 0.09 0.00 -0.20 -0.04 0.93 0.78 3itqB1 ILE 32 HD13 0.13 0.01 -0.42 -0.04 0.88 0.56 3itqB1 ILE 33 H 0.06 0.71 0.33 -0.55 8.25 8.80 3itqB1 ILE 33 HA 0.04 0.08 0.60 -0.75 4.18 4.15 3itqB1 ILE 33 HB 0.06 0.09 -0.03 -0.04 1.89 1.97 3itqB1 ILE 33 HG12 0.05 0.03 -0.19 -0.04 1.49 1.34 3itqB1 ILE 33 HG13 0.05 -0.00 -0.19 -0.04 1.21 1.03 3itqB1 ILE 33 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3itqB1 ILE 33 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.70 3itqB1 SER 34 H 0.05 0.38 0.32 -0.55 8.46 8.67 3itqB1 SER 34 HA 0.04 0.12 0.67 -0.75 4.49 4.56 3itqB1 SER 34 HB2 0.05 0.01 0.10 -0.04 3.95 4.07 3itqB1 SER 34 HB3 0.05 0.08 -0.21 -0.04 3.93 3.80 3itqB1 LYS 35 H 0.04 0.23 0.19 -0.55 8.42 8.32 3itqB1 LYS 35 HA 0.04 0.34 1.15 -0.75 4.32 5.09 3itqB1 LYS 35 HB2 0.01 -0.07 0.03 -0.04 1.87 1.80 3itqB1 LYS 35 HB3 0.00 0.06 -0.13 -0.04 1.79 1.69 3itqB1 LYS 35 HG2 -0.03 0.06 -0.07 -0.04 1.46 1.38 3itqB1 LYS 35 HG3 0.03 -0.10 -0.43 -0.04 1.46 0.92 3itqB1 LYS 35 HD2 0.10 0.06 -0.10 -0.04 1.69 1.70 3itqB1 LYS 35 HD3 0.05 -0.06 -0.07 -0.04 1.68 1.56 3itqB1 LYS 35 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 3itqB1 LYS 35 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 3itqB1 PHE 36 H 0.13 0.81 0.36 -0.55 8.34 9.09 3itqB1 PHE 36 HA -0.03 0.09 0.87 -0.75 4.62 4.81 3itqB1 PHE 36 HB2 -0.07 -0.01 0.07 -0.04 3.15 3.10 3itqB1 PHE 36 HB3 -0.11 0.02 0.21 -0.04 3.06 3.14 3itqB1 PHE 36 HD2 -0.06 0.15 -0.11 -0.04 7.28 7.21 3itqB1 PHE 36 HE2 -0.03 0.11 -0.05 -0.04 7.38 7.37 3itqB1 PHE 36 HZ -0.02 0.00 0.04 -0.04 7.32 7.30 3itqB1 GLU 37 H -0.69 0.12 0.09 -0.55 8.60 7.57 3itqB1 GLU 37 HA -0.05 0.09 -0.12 -0.75 4.29 3.45 3itqB1 GLU 37 HB2 -0.23 -0.01 0.06 -0.04 2.09 1.87 3itqB1 GLU 37 HB3 -0.08 0.01 -0.01 -0.04 1.99 1.87 3itqB1 GLU 37 HG2 -0.16 0.02 -0.05 -0.04 2.34 2.11 3itqB1 GLU 37 HG3 -0.12 -0.01 0.01 -0.04 2.34 2.18 3itqB1 GLU 38 H -0.34 0.11 -0.15 -0.55 8.60 7.67 3itqB1 GLU 38 HA 0.01 -0.04 0.43 -0.75 4.29 3.93 3itqB1 GLU 38 HB2 -0.07 0.09 -0.31 -0.04 2.09 1.77 3itqB1 GLU 38 HB3 -0.11 -0.05 0.02 -0.04 1.99 1.82 3itqB1 GLU 38 HG2 -0.25 0.00 -0.16 -0.04 2.34 1.90 3itqB1 GLU 38 HG3 -0.27 0.03 0.04 -0.04 2.34 2.10 3itqB1 PRO 39 HA -0.08 -0.00 0.33 -0.51 4.44 4.18 3itqB1 PRO 39 HB2 0.27 0.15 -0.04 -0.04 2.28 2.62 3itqB1 PRO 39 HB3 0.11 0.06 0.07 -0.04 2.02 2.22 3itqB1 PRO 39 HG2 0.07 0.01 -0.15 -0.04 2.03 1.92 3itqB1 PRO 39 HG3 0.11 0.04 -0.13 -0.04 2.03 2.01 3itqB1 PRO 39 HD2 0.22 0.13 0.26 -0.04 3.68 4.24 3itqB1 PRO 39 HD3 0.05 0.02 0.29 -0.04 3.65 3.97 3itqB1 LEU 40 H 0.39 0.06 0.10 -0.55 8.37 8.38 3itqB1 LEU 40 HA 0.13 0.36 0.38 -0.75 4.35 4.47 3itqB1 LEU 40 HB2 0.20 0.10 0.12 -0.04 1.64 2.02 3itqB1 LEU 40 HB3 0.24 -0.15 0.18 -0.04 1.64 1.86 3itqB1 LEU 40 HG 0.03 -0.02 -0.31 -0.04 1.64 1.30 3itqB1 LEU 40 HD13 -0.01 0.07 -0.04 -0.04 0.93 0.91 3itqB1 LEU 40 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 3itqB1 ILE 41 H 0.12 0.61 0.40 -0.55 8.25 8.82 3itqB1 ILE 41 HA 0.08 0.32 1.00 -0.75 4.18 4.82 3itqB1 ILE 41 HB -0.09 -0.11 0.14 -0.04 1.89 1.79 3itqB1 ILE 41 HG12 -0.35 0.01 -0.09 -0.04 1.49 1.01 3itqB1 ILE 41 HG13 -0.08 0.03 -0.57 -0.04 1.21 0.56 3itqB1 ILE 41 HG23 -0.24 -0.01 -0.15 -0.04 0.93 0.49 3itqB1 ILE 41 HD13 -1.02 -0.01 -0.10 -0.04 0.88 -0.30 3itqB1 VAL 42 H 0.13 0.71 0.35 -0.55 8.24 8.88 3itqB1 VAL 42 HA 0.01 0.28 1.18 -0.75 4.13 4.85 3itqB1 VAL 42 HB -0.10 -0.07 0.06 -0.04 2.12 1.97 3itqB1 VAL 42 HG13 -0.04 0.03 -0.15 -0.04 0.97 0.77 3itqB1 VAL 42 HG23 -0.52 -0.00 -0.22 -0.04 0.95 0.17 3itqB1 VAL 43 H 0.06 0.53 0.38 -0.55 8.24 8.67 3itqB1 VAL 43 HA 0.13 0.29 0.94 -0.75 4.13 4.74 3itqB1 VAL 43 HB 0.08 -0.16 0.22 -0.04 2.12 2.22 3itqB1 VAL 43 HG13 0.12 0.02 -0.07 -0.04 0.97 1.00 3itqB1 VAL 43 HG23 0.11 0.00 -0.01 -0.04 0.95 1.01 3itqB1 LEU 44 H 0.12 0.91 0.42 -0.55 8.37 9.27 3itqB1 LEU 44 HA 0.07 0.20 0.99 -0.75 4.35 4.86 3itqB1 LEU 44 HB2 0.09 0.05 0.08 -0.04 1.64 1.81 3itqB1 LEU 44 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.61 3itqB1 LEU 44 HG 0.10 -0.04 -0.44 -0.04 1.64 1.21 3itqB1 LEU 44 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 3itqB1 LEU 44 HD23 0.12 -0.00 -0.15 -0.04 0.89 0.81 3itqB1 GLY 45 H 0.05 0.59 0.33 -0.55 8.43 8.85 3itqB1 GLY 45 HA2 0.07 0.23 0.84 -0.51 4.01 4.63 3itqB1 GLY 45 HA3 0.05 -0.03 0.31 -0.51 4.01 3.83 3itqB1 ASN 46 H 0.04 0.17 0.17 -0.55 8.53 8.36 3itqB1 ASN 46 HA 0.03 0.01 0.34 -0.75 4.76 4.37 3itqB1 ASN 46 HB2 0.02 -0.09 -0.09 -0.04 2.88 2.68 3itqB1 ASN 46 HB3 0.01 0.20 0.23 -0.04 2.79 3.19 3itqB1 ASN 46 HD21 0.00 -0.16 0.07 -0.04 7.03 6.90 3itqB1 ASN 46 HD22 0.00 0.59 0.19 -0.04 7.74 8.48 3itqB1 VAL 47 H 0.04 0.44 -0.09 -0.55 8.24 8.07 3itqB1 VAL 47 HA 0.01 0.05 0.38 -0.75 4.13 3.82 3itqB1 VAL 47 HB 0.03 0.14 0.03 -0.04 2.12 2.28 3itqB1 VAL 47 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.69 3itqB1 VAL 47 HG23 0.04 -0.00 -0.14 -0.04 0.95 0.81 3itqB1 LEU 48 H 0.03 0.41 0.04 -0.55 8.37 8.30 3itqB1 LEU 48 HA 0.00 0.10 0.78 -0.75 4.35 4.48 3itqB1 LEU 48 HB2 0.02 0.02 0.00 -0.04 1.64 1.64 3itqB1 LEU 48 HB3 0.01 -0.10 -0.03 -0.04 1.64 1.47 3itqB1 LEU 48 HG 0.01 0.06 -0.29 -0.04 1.64 1.38 3itqB1 LEU 48 HD13 0.00 -0.00 -0.16 -0.04 0.93 0.73 3itqB1 LEU 48 HD23 -0.01 0.04 -0.09 -0.04 0.89 0.79 3itqB1 SER 49 H 0.00 0.09 0.09 -0.55 8.46 8.10 3itqB1 SER 49 HA 0.01 0.22 0.62 -0.75 4.49 4.58 3itqB1 SER 49 HB2 -0.00 0.00 0.16 -0.04 3.95 4.07 3itqB1 SER 49 HB3 -0.00 0.16 0.13 -0.04 3.93 4.18 3itqB1 ASP 50 H 0.00 0.20 0.16 -0.55 8.40 8.22 3itqB1 ASP 50 HA 0.01 0.17 0.40 -0.75 4.63 4.45 3itqB1 ASP 50 HB2 -0.00 -0.04 0.12 -0.04 2.71 2.74 3itqB1 ASP 50 HB3 -0.00 0.04 0.01 -0.04 2.70 2.71 3itqB1 GLU 51 H -0.01 0.09 -0.13 -0.55 8.60 8.01 3itqB1 GLU 51 HA -0.03 0.12 0.54 -0.75 4.29 4.18 3itqB1 GLU 51 HB2 -0.02 0.05 0.07 -0.04 2.09 2.16 3itqB1 GLU 51 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.97 3itqB1 GLU 51 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.29 3itqB1 GLU 51 HG3 -0.02 -0.01 -0.26 -0.04 2.34 2.01 3itqB1 GLU 52 H -0.01 0.05 -0.25 -0.55 8.60 7.84 3itqB1 GLU 52 HA -0.03 0.03 0.47 -0.75 4.29 4.01 3itqB1 GLU 52 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 3itqB1 GLU 52 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 3itqB1 GLU 52 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 3itqB1 GLU 52 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.25 3itqB1 CYS 53 H -0.01 0.53 -0.25 -0.55 8.50 8.22 3itqB1 CYS 53 HA -0.01 0.01 0.34 -0.75 4.58 4.16 3itqB1 CYS 53 HB2 -0.01 0.11 0.19 -0.04 2.97 3.22 3itqB1 CYS 53 HB3 0.00 0.24 0.16 -0.04 2.97 3.32 3itqB1 ASP 54 H -0.05 0.44 -0.16 -0.55 8.40 8.09 3itqB1 ASP 54 HA -0.14 0.05 0.34 -0.75 4.63 4.12 3itqB1 ASP 54 HB2 -0.06 0.07 0.18 -0.04 2.71 2.86 3itqB1 ASP 54 HB3 -0.08 -0.05 0.02 -0.04 2.70 2.54 3itqB1 GLU 55 H -0.06 0.52 -0.19 -0.55 8.60 8.33 3itqB1 GLU 55 HA -0.08 0.01 0.50 -0.75 4.29 3.97 3itqB1 GLU 55 HB2 -0.05 0.09 0.16 -0.04 2.09 2.25 3itqB1 GLU 55 HB3 -0.05 -0.08 0.01 -0.04 1.99 1.83 3itqB1 GLU 55 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.24 3itqB1 GLU 55 HG3 -0.04 0.16 0.06 -0.04 2.34 2.48 3itqB1 LEU 56 H -0.06 0.61 -0.10 -0.55 8.37 8.27 3itqB1 LEU 56 HA -0.06 -0.02 0.45 -0.75 4.35 3.97 3itqB1 LEU 56 HB2 -0.03 0.15 0.07 -0.04 1.64 1.79 3itqB1 LEU 56 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.50 3itqB1 LEU 56 HG -0.04 0.19 0.04 -0.04 1.64 1.80 3itqB1 LEU 56 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3itqB1 LEU 56 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 3itqB1 ILE 57 H -0.17 0.50 -0.21 -0.55 8.25 7.82 3itqB1 ILE 57 HA -0.36 0.04 0.45 -0.75 4.18 3.55 3itqB1 ILE 57 HB -0.42 0.14 0.15 -0.04 1.89 1.71 3itqB1 ILE 57 HG12 -0.77 -0.06 -0.05 -0.04 1.49 0.57 3itqB1 ILE 57 HG13 -0.24 0.11 0.01 -0.04 1.21 1.05 3itqB1 ILE 57 HG23 -1.44 -0.02 -0.15 -0.04 0.93 -0.72 3itqB1 ILE 57 HD13 -0.49 -0.02 -0.12 -0.04 0.88 0.20 3itqB1 GLU 58 H -0.19 0.60 -0.07 -0.55 8.60 8.40 3itqB1 GLU 58 HA -0.14 0.00 0.36 -0.75 4.29 3.76 3itqB1 GLU 58 HB2 -0.08 0.11 0.16 -0.04 2.09 2.24 3itqB1 GLU 58 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.84 3itqB1 GLU 58 HG2 -0.09 -0.06 0.03 -0.04 2.34 2.18 3itqB1 GLU 58 HG3 -0.13 0.32 0.13 -0.04 2.34 2.62 3itqB1 LEU 59 H -0.08 0.55 -0.23 -0.55 8.37 8.06 3itqB1 LEU 59 HA -0.04 0.01 0.36 -0.75 4.35 3.92 3itqB1 LEU 59 HB2 -0.06 0.12 0.13 -0.04 1.64 1.79 3itqB1 LEU 59 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.49 3itqB1 LEU 59 HG -0.06 0.10 0.05 -0.04 1.64 1.69 3itqB1 LEU 59 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 3itqB1 LEU 59 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.79 3itqB1 SER 60 H -0.03 0.51 -0.19 -0.55 8.46 8.21 3itqB1 SER 60 HA 0.04 0.01 0.46 -0.75 4.49 4.25 3itqB1 SER 60 HB2 0.19 -0.05 0.06 -0.04 3.95 4.10 3itqB1 SER 60 HB3 0.11 0.09 0.12 -0.04 3.93 4.20 3itqB1 LYS 61 H -0.01 0.48 -0.23 -0.55 8.42 8.11 3itqB1 LYS 61 HA 0.12 0.01 0.23 -0.75 4.32 3.92 3itqB1 LYS 61 HB2 -0.04 0.12 0.14 -0.04 1.87 2.06 3itqB1 LYS 61 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.69 3itqB1 LYS 61 HG2 0.18 -0.03 -0.03 -0.04 1.46 1.53 3itqB1 LYS 61 HG3 0.06 0.04 -0.03 -0.04 1.46 1.49 3itqB1 LYS 61 HD2 -0.18 0.00 -0.14 -0.04 1.69 1.33 3itqB1 LYS 61 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 3itqB1 LYS 61 HE2 0.18 -0.01 -0.07 -0.04 2.99 3.05 3itqB1 LYS 61 HE3 -0.21 -0.00 -0.09 -0.04 2.99 2.65 3itqB1 SER 62 H -0.01 0.46 -0.19 -0.55 8.46 8.18 3itqB1 SER 62 HA 0.01 0.01 0.44 -0.75 4.49 4.20 3itqB1 SER 62 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 3itqB1 SER 62 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.82 3itqB1 LYS 63 H 0.01 0.59 -0.08 -0.55 8.42 8.39 3itqB1 LYS 63 HA 0.01 0.01 0.49 -0.75 4.32 4.08 3itqB1 LYS 63 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.88 3itqB1 LYS 63 HB3 0.02 0.05 0.16 -0.04 1.79 1.98 3itqB1 LYS 63 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 3itqB1 LYS 63 HG3 0.04 -0.01 -0.14 -0.04 1.46 1.31 3itqB1 LYS 63 HD2 0.02 -0.03 0.10 -0.04 1.69 1.74 3itqB1 LYS 63 HD3 -0.03 -0.06 0.10 -0.04 1.68 1.66 3itqB1 LYS 63 HE2 0.10 -0.06 0.06 -0.04 2.99 3.05 3itqB1 LYS 63 HE3 0.07 -0.05 0.05 -0.04 2.99 3.03 3itqB1 LEU 64 H 0.05 0.51 -0.23 -0.55 8.37 8.15 3itqB1 LEU 64 HA 0.04 0.08 0.58 -0.75 4.35 4.29 3itqB1 LEU 64 HB2 0.07 0.10 0.04 -0.04 1.64 1.81 3itqB1 LEU 64 HB3 0.05 -0.10 0.15 -0.04 1.64 1.69 3itqB1 LEU 64 HG 0.07 0.09 0.02 -0.04 1.64 1.77 3itqB1 LEU 64 HD13 0.06 -0.04 -0.05 -0.04 0.93 0.87 3itqB1 LEU 64 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.82 3itqB1 ALA 65 H 0.03 0.36 -0.76 -0.55 8.40 7.47 3itqB1 ALA 65 HA 0.03 0.13 0.68 -0.75 4.34 4.43 3itqB1 ALA 65 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 3itqB1 VAL 75 HA 0.00 -0.05 0.22 -0.75 4.13 3.55 3itqB1 VAL 75 HB -0.00 0.02 0.10 -0.04 2.12 2.19 3itqB1 VAL 75 HG13 0.00 -0.01 0.06 -0.04 0.97 0.99 3itqB1 VAL 75 HG23 0.00 -0.01 0.11 -0.04 0.95 1.01 3itqB1 ASN 76 H 0.00 0.06 0.11 -0.55 8.53 8.16 3itqB1 ASN 76 HA -0.00 0.20 0.55 -0.75 4.76 4.76 3itqB1 ASN 76 HB2 0.01 -0.20 0.22 -0.04 2.88 2.87 3itqB1 ASN 76 HB3 0.01 0.12 0.09 -0.04 2.79 2.96 3itqB1 ASN 76 HD21 0.01 0.06 -0.06 -0.04 7.03 7.00 3itqB1 ASN 76 HD22 0.01 0.09 0.08 -0.04 7.74 7.88 3itqB1 ASP 77 H -0.00 0.14 0.14 -0.55 8.40 8.14 3itqB1 ASP 77 HA -0.02 0.24 0.76 -0.75 4.63 4.86 3itqB1 ASP 77 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 3itqB1 ASP 77 HB3 -0.02 -0.01 0.17 -0.04 2.70 2.80 3itqB1 ILE 78 H 0.00 0.15 0.01 -0.55 8.25 7.86 3itqB1 ILE 78 HA 0.03 0.00 0.42 -0.75 4.18 3.87 3itqB1 ILE 78 HB 0.02 0.02 0.05 -0.04 1.89 1.95 3itqB1 ILE 78 HG12 0.05 0.06 0.03 -0.04 1.49 1.60 3itqB1 ILE 78 HG13 0.02 -0.15 0.11 -0.04 1.21 1.15 3itqB1 ILE 78 HG23 0.08 0.04 -0.30 -0.04 0.93 0.71 3itqB1 ILE 78 HD13 0.04 0.04 0.01 -0.04 0.88 0.92 3itqB1 ARG 79 H -0.05 0.13 -0.22 -0.55 8.46 7.76 3itqB1 ARG 79 HA -0.09 0.07 0.26 -0.75 4.34 3.84 3itqB1 ARG 79 HB2 -0.13 0.00 0.05 -0.04 1.90 1.78 3itqB1 ARG 79 HB3 -0.26 0.14 0.08 -0.04 1.80 1.72 3itqB1 ARG 79 HG2 -0.09 0.02 0.01 -0.04 1.67 1.57 3itqB1 ARG 79 HG3 -0.04 -0.07 0.01 -0.04 1.67 1.52 3itqB1 ARG 79 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.10 3itqB1 ARG 79 HD3 -0.13 0.01 -0.03 -0.04 3.22 3.04 3itqB1 THR 80 H -0.10 0.15 -0.42 -0.55 8.28 7.36 3itqB1 THR 80 HA -0.42 0.21 0.81 -0.75 4.39 4.24 3itqB1 THR 80 HB 0.07 0.06 0.12 -0.04 4.32 4.52 3itqB1 THR 80 HG23 -0.26 -0.01 -0.06 -0.04 1.22 0.85 3itqB1 SER 81 H -0.03 0.16 -0.13 -0.55 8.46 7.91 3itqB1 SER 81 HA -0.05 0.23 0.92 -0.75 4.49 4.84 3itqB1 SER 81 HB2 -0.05 0.00 0.02 -0.04 3.95 3.88 3itqB1 SER 81 HB3 -0.03 -0.01 -0.06 -0.04 3.93 3.79 3itqB1 SER 82 H 0.03 0.03 0.16 -0.55 8.46 8.13 3itqB1 SER 82 HA 0.05 0.12 0.50 -0.75 4.49 4.40 3itqB1 SER 82 HB2 0.12 0.08 0.04 -0.04 3.95 4.16 3itqB1 SER 82 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 3itqB1 GLY 83 H 0.11 0.37 -0.01 -0.55 8.43 8.35 3itqB1 GLY 83 HA2 0.11 0.11 0.22 -0.51 4.01 3.94 3itqB1 GLY 83 HA3 0.27 0.06 0.23 -0.51 4.01 4.07 3itqB1 ALA 84 H 0.11 0.56 0.22 -0.55 8.40 8.74 3itqB1 ALA 84 HA 0.11 0.02 0.57 -0.75 4.34 4.29 3itqB1 ALA 84 HB3 0.07 -0.01 0.10 -0.04 1.41 1.54 3itqB1 PHE 85 H 0.17 0.12 0.16 -0.55 8.34 8.24 3itqB1 PHE 85 HA -0.59 0.25 0.70 -0.75 4.62 4.22 3itqB1 PHE 85 HB2 -0.13 0.06 0.05 -0.04 3.15 3.09 3itqB1 PHE 85 HB3 -0.02 -0.10 0.14 -0.04 3.06 3.04 3itqB1 PHE 85 HD2 -0.25 0.01 -0.11 -0.04 7.28 6.88 3itqB1 PHE 85 HE2 0.05 -0.07 -0.01 -0.04 7.38 7.32 3itqB1 PHE 85 HZ 0.05 -0.11 -0.00 -0.04 7.32 7.22 3itqB1 LEU 86 H -0.52 0.52 0.22 -0.55 8.37 8.05 3itqB1 LEU 86 HA -0.28 0.05 0.55 -0.75 4.35 3.92 3itqB1 LEU 86 HB2 -0.28 -0.06 0.07 -0.04 1.64 1.33 3itqB1 LEU 86 HB3 -0.20 -0.02 0.01 -0.04 1.64 1.39 3itqB1 LEU 86 HG -0.14 0.16 -0.08 -0.04 1.64 1.54 3itqB1 LEU 86 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.74 3itqB1 LEU 86 HD23 -0.07 -0.01 -0.29 -0.04 0.89 0.48 3itqB1 ASP 87 H -0.23 0.11 0.15 -0.55 8.40 7.88 3itqB1 ASP 87 HA -0.24 0.08 0.53 -0.75 4.63 4.25 3itqB1 ASP 87 HB2 -0.08 -0.06 0.03 -0.04 2.71 2.56 3itqB1 ASP 87 HB3 -0.04 0.03 0.06 -0.04 2.70 2.71 3itqB1 ASP 88 H -0.05 0.14 0.15 -0.55 8.40 8.10 3itqB1 ASP 88 HA -0.07 -0.03 0.47 -0.75 4.63 4.25 3itqB1 ASP 88 HB2 0.02 -0.00 0.13 -0.04 2.71 2.82 3itqB1 ASP 88 HB3 0.01 -0.01 0.01 -0.04 2.70 2.67 3itqB1 ASN 89 H -0.04 0.10 0.27 -0.55 8.53 8.31 3itqB1 ASN 89 HA -0.02 0.21 0.50 -0.75 4.76 4.69 3itqB1 ASN 89 HB2 -0.03 -0.08 0.20 -0.04 2.88 2.93 3itqB1 ASN 89 HB3 -0.04 0.22 -0.09 -0.04 2.79 2.84 3itqB1 ASN 89 HD21 -0.05 0.01 -0.02 -0.04 7.03 6.93 3itqB1 ASN 89 HD22 -0.04 0.09 -0.02 -0.04 7.74 7.72 3itqB1 GLU 90 H -0.02 0.23 0.16 -0.55 8.60 8.42 3itqB1 GLU 90 HA -0.01 0.13 0.48 -0.75 4.29 4.13 3itqB1 GLU 90 HB2 -0.01 0.06 0.14 -0.04 2.09 2.23 3itqB1 GLU 90 HB3 -0.01 0.01 0.06 -0.04 1.99 2.00 3itqB1 GLU 90 HG2 -0.01 0.00 0.08 -0.04 2.34 2.38 3itqB1 GLU 90 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 3itqB1 LEU 91 H -0.03 0.11 -0.11 -0.55 8.37 7.81 3itqB1 LEU 91 HA -0.02 0.10 0.44 -0.75 4.35 4.12 3itqB1 LEU 91 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 3itqB1 LEU 91 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.62 3itqB1 LEU 91 HG -0.04 0.02 -0.32 -0.04 1.64 1.27 3itqB1 LEU 91 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 3itqB1 LEU 91 HD23 -0.04 0.03 -0.10 -0.04 0.89 0.74 3itqB1 THR 92 H -0.04 0.09 -0.17 -0.55 8.28 7.61 3itqB1 THR 92 HA -0.03 0.09 0.43 -0.75 4.39 4.12 3itqB1 THR 92 HB -0.05 0.02 0.05 -0.04 4.32 4.30 3itqB1 THR 92 HG23 -0.10 0.04 -0.02 -0.04 1.22 1.09 3itqB1 ALA 93 H -0.01 0.43 -0.16 -0.55 8.40 8.11 3itqB1 ALA 93 HA 0.01 0.05 0.43 -0.75 4.34 4.08 3itqB1 ALA 93 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3itqB1 LYS 94 H -0.01 0.52 -0.18 -0.55 8.42 8.20 3itqB1 LYS 94 HA -0.00 0.02 0.39 -0.75 4.32 3.97 3itqB1 LYS 94 HB2 -0.01 0.00 0.12 -0.04 1.87 1.95 3itqB1 LYS 94 HB3 -0.01 0.09 0.23 -0.04 1.79 2.06 3itqB1 LYS 94 HG2 -0.01 0.01 -0.29 -0.04 1.46 1.14 3itqB1 LYS 94 HG3 -0.01 -0.03 0.00 -0.04 1.46 1.39 3itqB1 LYS 94 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3itqB1 LYS 94 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3itqB1 LYS 94 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 3itqB1 LYS 94 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 3itqB1 ILE 95 H -0.01 0.54 -0.07 -0.55 8.25 8.15 3itqB1 ILE 95 HA -0.01 0.06 0.48 -0.75 4.18 3.96 3itqB1 ILE 95 HB -0.02 0.06 0.16 -0.04 1.89 2.06 3itqB1 ILE 95 HG12 -0.01 0.00 0.02 -0.04 1.49 1.46 3itqB1 ILE 95 HG13 -0.02 0.03 0.08 -0.04 1.21 1.27 3itqB1 ILE 95 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 3itqB1 ILE 95 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 3itqB1 GLU 96 H 0.00 0.68 -0.09 -0.55 8.60 8.64 3itqB1 GLU 96 HA 0.01 0.01 0.38 -0.75 4.29 3.93 3itqB1 GLU 96 HB2 0.02 0.08 0.15 -0.04 2.09 2.31 3itqB1 GLU 96 HB3 0.04 -0.05 0.06 -0.04 1.99 2.00 3itqB1 GLU 96 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 3itqB1 GLU 96 HG3 0.01 -0.00 0.09 -0.04 2.34 2.40 3itqB1 LYS 97 H 0.01 0.54 -0.25 -0.55 8.42 8.16 3itqB1 LYS 97 HA 0.01 -0.01 0.53 -0.75 4.32 4.09 3itqB1 LYS 97 HB2 0.01 0.02 0.13 -0.04 1.87 1.98 3itqB1 LYS 97 HB3 -0.00 0.13 0.18 -0.04 1.79 2.06 3itqB1 LYS 97 HG2 -0.00 -0.04 -0.18 -0.04 1.46 1.20 3itqB1 LYS 97 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 3itqB1 LYS 97 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 3itqB1 LYS 97 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3itqB1 LYS 97 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 3itqB1 LYS 97 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 3itqB1 ARG 98 H -0.00 0.53 -0.06 -0.55 8.46 8.37 3itqB1 ARG 98 HA -0.02 -0.05 0.50 -0.75 4.34 4.02 3itqB1 ARG 98 HB2 -0.01 0.01 0.16 -0.04 1.90 2.01 3itqB1 ARG 98 HB3 -0.01 0.12 0.18 -0.04 1.80 2.05 3itqB1 ARG 98 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.49 3itqB1 ARG 98 HG3 -0.02 -0.14 0.04 -0.04 1.67 1.51 3itqB1 ARG 98 HD2 -0.01 0.08 0.03 -0.04 3.22 3.27 3itqB1 ARG 98 HD3 -0.01 0.10 -0.01 -0.04 3.22 3.26 3itqB1 ILE 99 H -0.00 0.61 -0.11 -0.55 8.25 8.19 3itqB1 ILE 99 HA -0.00 0.06 0.44 -0.75 4.18 3.92 3itqB1 ILE 99 HB 0.01 -0.00 0.05 -0.04 1.89 1.91 3itqB1 ILE 99 HG12 -0.00 0.00 -0.08 -0.04 1.49 1.36 3itqB1 ILE 99 HG13 0.01 0.00 0.08 -0.04 1.21 1.25 3itqB1 ILE 99 HG23 -0.01 0.06 -0.06 -0.04 0.93 0.89 3itqB1 ILE 99 HD13 0.01 -0.03 -0.16 -0.04 0.88 0.66 3itqB1 SER 100 H 0.00 0.44 -0.28 -0.55 8.46 8.08 3itqB1 SER 100 HA -0.00 0.00 0.42 -0.75 4.49 4.15 3itqB1 SER 100 HB2 -0.01 0.00 0.07 -0.04 3.95 3.96 3itqB1 SER 100 HB3 0.01 0.00 0.19 -0.04 3.93 4.08 3itqB1 SER 101 H -0.01 0.31 -0.28 -0.55 8.46 7.94 3itqB1 SER 101 HA -0.01 0.04 0.48 -0.75 4.49 4.25 3itqB1 SER 101 HB2 -0.03 0.16 0.18 -0.04 3.95 4.22 3itqB1 SER 101 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.83 3itqB1 ILE 102 H -0.04 0.24 -0.20 -0.55 8.25 7.70 3itqB1 ILE 102 HA -0.25 0.01 0.14 -0.75 4.18 3.33 3itqB1 ILE 102 HB -0.00 0.06 0.11 -0.04 1.89 2.02 3itqB1 ILE 102 HG12 -0.11 -0.03 -0.07 -0.04 1.49 1.23 3itqB1 ILE 102 HG13 -0.06 0.10 -0.01 -0.04 1.21 1.21 3itqB1 ILE 102 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.87 3itqB1 ILE 102 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 3itqB1 ASN 104 HA -0.07 -0.02 0.17 -0.75 4.76 4.09 3itqB1 ASN 104 HB2 -0.11 -0.03 0.04 -0.04 2.88 2.75 3itqB1 ASN 104 HB3 -0.12 -0.06 0.20 -0.04 2.79 2.76 3itqB1 ASN 104 HD21 -0.37 0.03 0.04 -0.04 7.03 6.69 3itqB1 ASN 104 HD22 -0.15 -0.09 0.05 -0.04 7.74 7.51 3itqB1 VAL 105 H -0.05 0.40 0.16 -0.55 8.24 8.20 3itqB1 VAL 105 HA -0.18 0.14 0.69 -0.75 4.13 4.02 3itqB1 VAL 105 HB -0.07 -0.08 -0.07 -0.04 2.12 1.86 3itqB1 VAL 105 HG13 -0.37 0.02 -0.11 -0.04 0.97 0.47 3itqB1 VAL 105 HG23 -0.08 0.00 -0.27 -0.04 0.95 0.56 3itqB1 PRO 106 HA -0.03 0.05 0.39 -0.51 4.44 4.34 3itqB1 PRO 106 HB2 0.08 -0.09 0.00 -0.04 2.28 2.23 3itqB1 PRO 106 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 3itqB1 PRO 106 HG2 -0.05 0.04 0.04 -0.04 2.03 2.03 3itqB1 PRO 106 HG3 -0.05 0.07 0.04 -0.04 2.03 2.05 3itqB1 PRO 106 HD2 -0.62 0.13 0.13 -0.04 3.68 3.28 3itqB1 PRO 106 HD3 -0.20 0.24 0.12 -0.04 3.65 3.77 3itqB1 ALA 107 H 0.03 0.15 0.18 -0.55 8.40 8.22 3itqB1 ALA 107 HA 0.06 0.12 0.45 -0.75 4.34 4.22 3itqB1 ALA 107 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 3itqB1 SER 108 H 0.11 0.02 -0.33 -0.55 8.46 7.71 3itqB1 SER 108 HA 0.12 0.15 0.50 -0.75 4.49 4.50 3itqB1 SER 108 HB2 0.09 0.00 0.08 -0.04 3.95 4.08 3itqB1 SER 108 HB3 0.09 -0.03 0.07 -0.04 3.93 4.02 3itqB1 HIS 109 H 0.28 0.50 -0.44 -0.55 8.41 8.21 3itqB1 HIS 109 HA 0.10 0.08 0.71 -0.75 4.63 4.76 3itqB1 HIS 109 HB2 0.02 0.13 -0.07 -0.04 3.26 3.30 3itqB1 HIS 109 HB3 0.02 0.03 0.06 -0.04 3.20 3.26 3itqB1 HIS 109 HD2 0.03 -0.22 -0.26 -0.04 6.97 6.48 3itqB1 HIS 109 HE1 -0.02 0.16 0.03 -0.04 7.75 7.88 3itqB1 GLY 110 H 0.17 0.47 -0.21 -0.55 8.43 8.31 3itqB1 GLY 110 HA2 0.10 0.13 0.61 -0.51 4.01 4.34 3itqB1 GLY 110 HA3 0.12 -0.09 0.30 -0.51 4.01 3.84 3itqB1 GLU 111 H 0.09 0.50 0.33 -0.55 8.60 8.97 3itqB1 GLU 111 HA -0.01 0.12 0.65 -0.75 4.29 4.29 3itqB1 GLU 111 HB2 0.23 -0.05 0.14 -0.04 2.09 2.37 3itqB1 GLU 111 HB3 0.10 0.00 0.10 -0.04 1.99 2.15 3itqB1 GLU 111 HG2 -1.12 -0.02 -0.01 -0.04 2.34 1.16 3itqB1 GLU 111 HG3 -0.24 0.09 0.01 -0.04 2.34 2.16 3itqB1 GLY 112 H 0.20 -0.09 -0.21 -0.55 8.43 7.79 3itqB1 GLY 112 HA2 0.19 -0.07 0.29 -0.51 4.01 3.91 3itqB1 GLY 112 HA3 0.43 0.19 0.53 -0.51 4.01 4.66 3itqB1 LEU 113 H 0.04 0.03 0.14 -0.55 8.37 8.02 3itqB1 LEU 113 HA 0.02 0.31 0.39 -0.75 4.35 4.31 3itqB1 LEU 113 HB2 -0.08 -0.07 0.14 -0.04 1.64 1.59 3itqB1 LEU 113 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 3itqB1 LEU 113 HG -0.01 -0.06 0.08 -0.04 1.64 1.61 3itqB1 LEU 113 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 3itqB1 LEU 113 HD23 -0.03 0.02 -0.13 -0.04 0.89 0.71 3itqB1 HIS 114 H 0.04 0.42 0.41 -0.55 8.41 8.73 3itqB1 HIS 114 HA 0.10 0.37 0.93 -0.75 4.63 5.27 3itqB1 HIS 114 HB2 -0.14 -0.09 0.12 -0.04 3.26 3.10 3itqB1 HIS 114 HB3 0.15 0.04 -0.05 -0.04 3.20 3.30 3itqB1 HIS 114 HD2 0.29 0.25 -0.19 -0.04 6.97 7.27 3itqB1 HIS 114 HE1 0.30 0.21 -0.12 -0.04 7.75 8.09 3itqB1 ILE 115 H 0.09 0.57 0.22 -0.55 8.25 8.58 3itqB1 ILE 115 HA 0.09 0.31 1.13 -0.75 4.18 4.95 3itqB1 ILE 115 HB 0.14 -0.09 0.15 -0.04 1.89 2.05 3itqB1 ILE 115 HG12 0.01 0.07 -0.10 -0.04 1.49 1.43 3itqB1 ILE 115 HG13 0.05 0.07 -0.06 -0.04 1.21 1.23 3itqB1 ILE 115 HG23 0.33 0.01 -0.13 -0.04 0.93 1.10 3itqB1 ILE 115 HD13 0.03 -0.00 -0.24 -0.04 0.88 0.63 3itqB1 LEU 116 H 0.09 0.62 0.35 -0.55 8.37 8.88 3itqB1 LEU 116 HA -0.10 0.16 0.99 -0.75 4.35 4.64 3itqB1 LEU 116 HB2 0.08 -0.09 -0.03 -0.04 1.64 1.56 3itqB1 LEU 116 HB3 -0.22 0.12 0.01 -0.04 1.64 1.50 3itqB1 LEU 116 HG 0.06 -0.04 -0.35 -0.04 1.64 1.26 3itqB1 LEU 116 HD13 0.11 -0.02 -0.43 -0.04 0.93 0.54 3itqB1 LEU 116 HD23 0.11 0.05 -0.38 -0.04 0.89 0.63 3itqB1 ASN 117 H -0.51 0.56 0.30 -0.55 8.53 8.33 3itqB1 ASN 117 HA -0.56 0.31 0.98 -0.75 4.76 4.74 3itqB1 ASN 117 HB2 -1.90 -0.01 -0.00 -0.04 2.88 0.93 3itqB1 ASN 117 HB3 -2.08 -0.02 -0.16 -0.04 2.79 0.49 3itqB1 ASN 117 HD21 -0.35 -0.02 -0.13 -0.04 7.03 6.49 3itqB1 ASN 117 HD22 -0.68 -0.00 -0.25 -0.04 7.74 6.76 3itqB1 TYR 118 H -0.24 0.66 0.29 -0.55 8.29 8.45 3itqB1 TYR 118 HA -0.12 0.10 0.80 -0.75 4.56 4.59 3itqB1 TYR 118 HB2 -0.05 -0.07 0.07 -0.04 3.06 2.97 3itqB1 TYR 118 HB3 -0.03 0.11 -0.12 -0.04 2.98 2.90 3itqB1 TYR 118 HD2 0.01 -0.01 -0.22 -0.04 7.15 6.88 3itqB1 TYR 118 HE2 0.10 0.05 -0.18 -0.04 6.85 6.78 3itqB1 GLU 119 H -0.04 0.14 0.08 -0.55 8.60 8.23 3itqB1 GLU 119 HA -0.01 0.13 0.83 -0.75 4.29 4.48 3itqB1 GLU 119 HB2 -0.01 0.09 0.02 -0.04 2.09 2.15 3itqB1 GLU 119 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.07 3itqB1 GLU 119 HG2 -0.10 -0.02 -0.05 -0.04 2.34 2.13 3itqB1 GLU 119 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 3itqB1 VAL 120 H 0.02 0.13 0.12 -0.55 8.24 7.95 3itqB1 VAL 120 HA 0.01 0.11 0.32 -0.75 4.13 3.82 3itqB1 VAL 120 HB 0.01 -0.05 0.09 -0.04 2.12 2.12 3itqB1 VAL 120 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 3itqB1 VAL 120 HG23 0.02 0.04 -0.16 -0.04 0.95 0.81 3itqB1 ASP 121 H 0.00 0.74 0.32 -0.55 8.40 8.91 3itqB1 ASP 121 HA -0.00 -0.00 0.32 -0.75 4.63 4.19 3itqB1 ASP 121 HB2 0.00 0.18 -0.04 -0.04 2.71 2.81 3itqB1 ASP 121 HB3 0.00 -0.04 0.20 -0.04 2.70 2.82 3itqB1 GLN 122 H 0.04 0.47 -0.14 -0.55 8.47 8.29 3itqB1 GLN 122 HA 0.06 0.19 0.98 -0.75 4.36 4.83 3itqB1 GLN 122 HB2 0.13 0.00 0.06 -0.04 2.15 2.31 3itqB1 GLN 122 HB3 0.19 0.03 0.05 -0.04 2.02 2.26 3itqB1 GLN 122 HG2 0.03 0.07 -0.03 -0.04 2.40 2.43 3itqB1 GLN 122 HG3 0.02 0.10 -0.25 -0.04 2.39 2.22 3itqB1 GLN 122 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.87 3itqB1 GLN 122 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 3itqB1 GLN 123 H 0.11 0.28 0.18 -0.55 8.47 8.50 3itqB1 GLN 123 HA -0.12 0.17 0.52 -0.75 4.36 4.17 3itqB1 GLN 123 HB2 -0.08 0.30 0.04 -0.04 2.15 2.37 3itqB1 GLN 123 HB3 -0.04 -0.10 -0.42 -0.04 2.02 1.42 3itqB1 GLN 123 HG2 0.01 -0.04 -0.13 -0.04 2.40 2.21 3itqB1 GLN 123 HG3 -0.00 -0.03 -0.34 -0.04 2.39 1.98 3itqB1 GLN 123 HE21 -0.04 -0.03 -0.07 -0.04 6.97 6.78 3itqB1 GLN 123 HE22 -0.02 0.02 -0.16 -0.04 7.69 7.49 3itqB1 TYR 124 H -0.28 0.51 0.26 -0.55 8.29 8.23 3itqB1 TYR 124 HA -0.03 0.09 0.41 -0.75 4.56 4.27 3itqB1 TYR 124 HB2 -0.11 0.05 0.15 -0.04 3.06 3.10 3itqB1 TYR 124 HB3 0.06 0.13 0.12 -0.04 2.98 3.24 3itqB1 TYR 124 HD2 -0.23 0.15 -0.13 -0.04 7.15 6.90 3itqB1 TYR 124 HE2 -0.15 0.11 -0.15 -0.04 6.85 6.61 3itqB1 LYS 125 H 0.03 0.12 0.07 -0.55 8.42 8.08 3itqB1 LYS 125 HA -0.02 0.02 0.51 -0.75 4.32 4.07 3itqB1 LYS 125 HB2 -0.03 0.05 0.06 -0.04 1.87 1.91 3itqB1 LYS 125 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.79 3itqB1 LYS 125 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 3itqB1 LYS 125 HG3 -0.05 0.03 0.00 -0.04 1.46 1.40 3itqB1 LYS 125 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 3itqB1 LYS 125 HD3 -0.05 0.06 -0.05 -0.04 1.68 1.60 3itqB1 LYS 125 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 3itqB1 LYS 125 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 3itqB1 ALA 126 H -0.07 0.03 0.11 -0.55 8.40 7.92 3itqB1 ALA 126 HA -0.36 0.29 0.01 -0.75 4.34 3.52 3itqB1 ALA 126 HB3 -0.26 -0.02 -0.06 -0.04 1.41 1.04 3itqB1 HIS 127 H -0.44 0.69 0.38 -0.55 8.41 8.49 3itqB1 HIS 127 HA -0.52 0.03 0.55 -0.75 4.63 3.94 3itqB1 HIS 127 HB2 -0.26 -0.08 0.16 -0.04 3.26 3.04 3itqB1 HIS 127 HB3 -0.20 0.07 -0.18 -0.04 3.20 2.84 3itqB1 HIS 127 HD2 -0.09 0.14 0.10 -0.04 6.97 7.07 3itqB1 HIS 127 HE1 -0.18 -0.03 -0.11 -0.04 7.75 7.38 3itqB1 TYR 128 H -0.40 0.12 0.15 -0.55 8.29 7.61 3itqB1 TYR 128 HA -0.46 0.21 0.84 -0.75 4.56 4.39 3itqB1 TYR 128 HB2 -0.75 0.11 0.02 -0.04 3.06 2.39 3itqB1 TYR 128 HB3 -1.53 -0.07 0.02 -0.04 2.98 1.36 3itqB1 TYR 128 HD2 -0.22 0.04 -0.04 -0.04 7.15 6.90 3itqB1 TYR 128 HE2 -0.01 0.14 0.05 -0.04 6.85 6.99 3itqB1 ASP 129 H -0.31 0.17 0.05 -0.55 8.40 7.76 3itqB1 ASP 129 HA -0.34 0.18 0.66 -0.75 4.63 4.38 3itqB1 ASP 129 HB2 -0.18 -0.00 -0.03 -0.04 2.71 2.46 3itqB1 ASP 129 HB3 -0.06 -0.04 -0.10 -0.04 2.70 2.46 3itqB1 TYR 130 H -0.68 0.01 -0.13 -0.55 8.29 6.94 3itqB1 TYR 130 HA -0.37 0.02 0.54 -0.75 4.56 3.99 3itqB1 TYR 130 HB2 -0.01 0.04 0.09 -0.04 3.06 3.14 3itqB1 TYR 130 HB3 0.03 0.12 0.03 -0.04 2.98 3.11 3itqB1 TYR 130 HD2 -0.30 0.11 -0.18 -0.04 7.15 6.73 3itqB1 TYR 130 HE2 -0.18 0.07 -0.12 -0.04 6.85 6.59 3itqB1 PHE 131 H -0.02 0.05 0.11 -0.55 8.34 7.92 3itqB1 PHE 131 HA -0.05 0.14 0.60 -0.75 4.62 4.55 3itqB1 PHE 131 HB2 -0.02 0.02 -0.13 -0.04 3.15 2.98 3itqB1 PHE 131 HB3 -0.08 -0.11 0.02 -0.04 3.06 2.85 3itqB1 PHE 131 HD2 -0.07 -0.01 -0.05 -0.04 7.28 7.12 3itqB1 PHE 131 HE2 -0.17 0.04 -0.02 -0.04 7.38 7.19 3itqB1 PHE 131 HZ -0.28 0.04 -0.02 -0.04 7.32 7.02 3itqB1 ALA 132 H 0.06 0.08 0.13 -0.55 8.40 8.12 3itqB1 ALA 132 HA 0.07 0.15 0.45 -0.75 4.34 4.26 3itqB1 ALA 132 HB3 -0.11 0.01 0.11 -0.04 1.41 1.38 3itqB1 GLU 133 H 0.06 0.16 0.15 -0.55 8.60 8.42 3itqB1 GLU 133 HA 0.03 0.15 0.30 -0.75 4.29 4.02 3itqB1 GLU 133 HB2 0.05 0.02 0.15 -0.04 2.09 2.27 3itqB1 GLU 133 HB3 0.08 -0.04 0.05 -0.04 1.99 2.05 3itqB1 GLU 133 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 3itqB1 GLU 133 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 3itqB1 HIS 134 H -0.02 -0.01 -0.33 -0.55 8.41 7.51 3itqB1 HIS 134 HA 0.02 0.16 0.50 -0.75 4.63 4.55 3itqB1 HIS 134 HB2 0.01 0.02 0.06 -0.04 3.26 3.31 3itqB1 HIS 134 HB3 0.02 -0.01 0.04 -0.04 3.20 3.21 3itqB1 HIS 134 HD2 0.04 -0.03 -0.00 -0.04 6.97 6.93 3itqB1 HIS 134 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 3itqB1 SER 135 H -0.27 0.56 -0.34 -0.55 8.46 7.86 3itqB1 SER 135 HA -0.14 -0.01 0.05 -0.75 4.49 3.63 3itqB1 SER 135 HB2 -0.27 -0.07 0.11 -0.04 3.95 3.68 3itqB1 SER 135 HB3 -0.08 0.16 -0.01 -0.04 3.93 3.96 3itqB1 ARG 136 H -0.09 0.12 0.13 -0.55 8.46 8.08 3itqB1 ARG 136 HA -0.05 0.15 0.49 -0.75 4.34 4.17 3itqB1 ARG 136 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 3itqB1 ARG 136 HB3 -0.13 -0.05 0.14 -0.04 1.80 1.71 3itqB1 ARG 136 HG2 -0.11 0.01 -0.19 -0.04 1.67 1.34 3itqB1 ARG 136 HG3 -0.06 0.02 0.04 -0.04 1.67 1.63 3itqB1 ARG 136 HD2 -0.06 -0.01 0.02 -0.04 3.22 3.13 3itqB1 ARG 136 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.12 3itqB1 SER 137 H -0.31 0.03 -0.17 -0.55 8.46 7.47 3itqB1 SER 137 HA -0.17 0.18 0.55 -0.75 4.49 4.30 3itqB1 SER 137 HB2 -1.45 -0.04 0.02 -0.04 3.95 2.45 3itqB1 SER 137 HB3 -0.66 0.09 0.07 -0.04 3.93 3.39 3itqB1 ALA 138 H -0.07 0.38 -0.59 -0.55 8.40 7.57 3itqB1 ALA 138 HA 0.15 0.00 0.11 -0.75 4.34 3.84 3itqB1 ALA 138 HB3 0.03 0.07 -0.12 -0.04 1.41 1.36 3itqB1 ALA 139 H -0.00 0.17 -0.45 -0.55 8.40 7.58 3itqB1 ALA 139 HA 0.03 0.08 0.44 -0.75 4.34 4.14 3itqB1 ALA 139 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 3itqB1 ASN 140 H 0.03 0.26 -0.41 -0.55 8.53 7.87 3itqB1 ASN 140 HA 0.03 0.11 0.65 -0.75 4.76 4.81 3itqB1 ASN 140 HB2 0.02 -0.00 -0.04 -0.04 2.88 2.82 3itqB1 ASN 140 HB3 0.05 -0.01 0.14 -0.04 2.79 2.93 3itqB1 ASN 140 HD21 0.04 0.27 -0.23 -0.04 7.03 7.08 3itqB1 ASN 140 HD22 0.10 -0.09 0.02 -0.04 7.74 7.74 3itqB1 ASN 141 H 0.08 0.18 -0.12 -0.55 8.53 8.11 3itqB1 ASN 141 HA 0.26 0.10 0.26 -0.75 4.76 4.62 3itqB1 ASN 141 HB2 0.12 0.21 0.12 -0.04 2.88 3.29 3itqB1 ASN 141 HB3 0.12 0.09 -0.00 -0.04 2.79 2.95 3itqB1 ASN 141 HD21 0.22 0.31 0.04 -0.04 7.03 7.56 3itqB1 ASN 141 HD22 0.12 0.05 0.03 -0.04 7.74 7.90 3itqB1 ARG 142 H 0.17 0.01 0.17 -0.55 8.46 8.25 3itqB1 ARG 142 HA 0.06 0.21 0.72 -0.75 4.34 4.58 3itqB1 ARG 142 HB2 0.04 -0.07 -0.03 -0.04 1.90 1.79 3itqB1 ARG 142 HB3 0.23 -0.01 -0.09 -0.04 1.80 1.90 3itqB1 ARG 142 HG2 0.03 -0.01 -0.16 -0.04 1.67 1.49 3itqB1 ARG 142 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 3itqB1 ARG 142 HD2 -0.80 0.27 0.02 -0.04 3.22 2.67 3itqB1 ARG 142 HD3 -0.33 -0.05 -0.09 -0.04 3.22 2.71 3itqB1 ILE 143 H -0.08 0.63 0.36 -0.55 8.25 8.61 3itqB1 ILE 143 HA -0.19 0.23 0.80 -0.75 4.18 4.27 3itqB1 ILE 143 HB -0.41 -0.10 -0.02 -0.04 1.89 1.31 3itqB1 ILE 143 HG12 -0.17 0.08 -0.38 -0.04 1.49 0.98 3itqB1 ILE 143 HG13 -0.21 -0.03 -0.27 -0.04 1.21 0.66 3itqB1 ILE 143 HG23 -0.71 0.03 -0.19 -0.04 0.93 0.01 3itqB1 ILE 143 HD13 -0.28 -0.00 -0.17 -0.04 0.88 0.40 3itqB1 SER 144 H -0.22 0.25 0.27 -0.55 8.46 8.21 3itqB1 SER 144 HA -0.92 0.15 0.67 -0.75 4.49 3.64 3itqB1 SER 144 HB2 -0.35 0.12 0.07 -0.04 3.95 3.74 3itqB1 SER 144 HB3 -0.27 0.00 -0.04 -0.04 3.93 3.57 3itqB1 THR 145 H -0.65 0.74 0.40 -0.55 8.28 8.22 3itqB1 THR 145 HA -0.14 0.24 1.06 -0.75 4.39 4.79 3itqB1 THR 145 HB -1.48 0.00 0.06 -0.04 4.32 2.86 3itqB1 THR 145 HG23 -0.24 -0.01 -0.26 -0.04 1.22 0.66 3itqB1 LEU 146 H -0.20 0.58 0.32 -0.55 8.37 8.53 3itqB1 LEU 146 HA -0.09 0.31 0.89 -0.75 4.35 4.71 3itqB1 LEU 146 HB2 0.07 0.01 0.05 -0.04 1.64 1.73 3itqB1 LEU 146 HB3 -0.06 -0.13 0.16 -0.04 1.64 1.58 3itqB1 LEU 146 HG -0.03 0.04 -0.16 -0.04 1.64 1.45 3itqB1 LEU 146 HD13 0.14 0.04 -0.14 -0.04 0.93 0.93 3itqB1 LEU 146 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3itqB1 VAL 147 H -0.06 0.78 0.22 -0.55 8.24 8.63 3itqB1 VAL 147 HA -0.18 0.29 0.82 -0.75 4.13 4.30 3itqB1 VAL 147 HB -0.07 -0.00 0.14 -0.04 2.12 2.15 3itqB1 VAL 147 HG13 -0.20 0.01 -0.03 -0.04 0.97 0.71 3itqB1 VAL 147 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 3itqB1 TYR 149 HA 0.11 -0.01 0.41 -0.75 4.56 4.32 3itqB1 TYR 149 HB2 0.08 0.23 0.15 -0.04 3.06 3.47 3itqB1 TYR 149 HB3 0.10 -0.01 -0.02 -0.04 2.98 3.01 3itqB1 TYR 149 HD2 0.09 0.09 0.11 -0.04 7.15 7.40 3itqB1 TYR 149 HE2 0.09 0.06 -0.10 -0.04 6.85 6.86 3itqB1 LEU 150 H 0.26 0.68 0.30 -0.55 8.37 9.07 3itqB1 LEU 150 HA 0.10 0.09 0.67 -0.75 4.35 4.45 3itqB1 LEU 150 HB2 0.24 -0.00 -0.11 -0.04 1.64 1.72 3itqB1 LEU 150 HB3 0.04 0.00 0.07 -0.04 1.64 1.72 3itqB1 LEU 150 HG 0.15 -0.02 -0.23 -0.04 1.64 1.50 3itqB1 LEU 150 HD13 0.14 0.01 -0.29 -0.04 0.93 0.74 3itqB1 LEU 150 HD23 0.04 0.02 -0.18 -0.04 0.89 0.73 3itqB1 ASN 151 H 0.22 0.30 0.01 -0.55 8.53 8.51 3itqB1 ASN 151 HA 0.08 0.08 0.54 -0.75 4.76 4.70 3itqB1 ASN 151 HB2 0.11 -0.01 0.14 -0.04 2.88 3.08 3itqB1 ASN 151 HB3 0.11 0.06 -0.21 -0.04 2.79 2.70 3itqB1 ASN 151 HD21 0.31 0.35 -0.19 -0.04 7.03 7.46 3itqB1 ASN 151 HD22 0.23 -0.05 -0.03 -0.04 7.74 7.85 3itqB1 ASP 152 H 0.08 0.13 0.14 -0.55 8.40 8.20 3itqB1 ASP 152 HA 0.05 0.15 0.73 -0.75 4.63 4.81 3itqB1 ASP 152 HB2 0.05 -0.04 0.13 -0.04 2.71 2.81 3itqB1 ASP 152 HB3 0.04 0.11 -0.03 -0.04 2.70 2.78 3itqB1 VAL 153 H 0.03 0.29 0.07 -0.55 8.24 8.08 3itqB1 VAL 153 HA 0.07 0.15 0.79 -0.75 4.13 4.38 3itqB1 VAL 153 HB 0.01 0.09 0.04 -0.04 2.12 2.21 3itqB1 VAL 153 HG13 0.02 -0.04 -0.39 -0.04 0.97 0.53 3itqB1 VAL 153 HG23 0.08 0.06 -0.10 -0.04 0.95 0.94 3itqB1 GLU 154 H 0.05 0.08 0.16 -0.55 8.60 8.34 3itqB1 GLU 154 HA 0.03 0.03 0.29 -0.75 4.29 3.88 3itqB1 GLU 154 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 3itqB1 GLU 154 HB3 0.03 0.01 -0.27 -0.04 1.99 1.72 3itqB1 GLU 154 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 3itqB1 GLU 154 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3itqB1 GLU 155 H 0.02 0.47 0.03 -0.55 8.60 8.57 3itqB1 GLU 155 HA 0.01 0.16 0.57 -0.75 4.29 4.28 3itqB1 GLU 155 HB2 0.01 0.09 -0.20 -0.04 2.09 1.95 3itqB1 GLU 155 HB3 0.00 -0.15 -0.03 -0.04 1.99 1.77 3itqB1 GLU 155 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 3itqB1 GLU 155 HG3 0.01 0.06 0.10 -0.04 2.34 2.46 3itqB1 GLY 156 H -0.01 0.16 0.12 -0.55 8.43 8.14 3itqB1 GLY 156 HA2 -0.07 -0.00 0.32 -0.51 4.01 3.74 3itqB1 GLY 156 HA3 -0.04 0.19 0.73 -0.51 4.01 4.38 3itqB1 GLY 157 H -0.09 0.42 -0.29 -0.55 8.43 7.93 3itqB1 GLY 157 HA2 -0.10 0.28 0.18 -0.51 4.01 3.86 3itqB1 GLY 157 HA3 -0.05 0.02 0.31 -0.51 4.01 3.78 3itqB1 GLU 158 H -0.18 -0.05 -0.27 -0.55 8.60 7.55 3itqB1 GLU 158 HA -0.18 0.19 0.53 -0.75 4.29 4.08 3itqB1 GLU 158 HB2 -0.32 0.10 -0.17 -0.04 2.09 1.65 3itqB1 GLU 158 HB3 -0.80 -0.03 -0.06 -0.04 1.99 1.07 3itqB1 GLU 158 HG2 -0.09 -0.07 -0.15 -0.04 2.34 1.99 3itqB1 GLU 158 HG3 -0.20 0.01 -0.17 -0.04 2.34 1.94 3itqB1 THR 159 H 0.03 0.61 0.34 -0.55 8.28 8.72 3itqB1 THR 159 HA -0.12 0.26 0.83 -0.75 4.39 4.61 3itqB1 THR 159 HB 0.16 -0.09 0.21 -0.04 4.32 4.56 3itqB1 THR 159 HG23 -0.13 0.00 -0.12 -0.04 1.22 0.94 3itqB1 PHE 160 H -0.54 0.61 0.32 -0.55 8.34 8.18 3itqB1 PHE 160 HA -0.04 0.25 1.14 -0.75 4.62 5.22 3itqB1 PHE 160 HB2 -0.08 0.01 -0.07 -0.04 3.15 2.97 3itqB1 PHE 160 HB3 -0.13 -0.05 -0.22 -0.04 3.06 2.63 3itqB1 PHE 160 HD2 -0.18 0.07 -0.21 -0.04 7.28 6.92 3itqB1 PHE 160 HE2 -0.22 0.03 -0.31 -0.04 7.38 6.83 3itqB1 PHE 160 HZ -0.20 -0.02 -0.06 -0.04 7.32 7.00 3itqB1 PHE 161 H 0.24 0.75 0.28 -0.55 8.34 9.06 3itqB1 PHE 161 HA -0.17 0.44 1.01 -0.75 4.62 5.14 3itqB1 PHE 161 HB2 -0.15 -0.10 0.24 -0.04 3.15 3.09 3itqB1 PHE 161 HB3 -0.16 0.08 0.13 -0.04 3.06 3.07 3itqB1 PHE 161 HD2 -0.17 0.09 -0.16 -0.04 7.28 7.00 3itqB1 PHE 161 HE2 -0.60 0.01 -0.16 -0.04 7.38 6.59 3itqB1 PHE 161 HZ -1.01 -0.03 -0.17 -0.04 7.32 6.07 3itqB1 PRO 162 HA 0.13 0.05 0.26 -0.51 4.44 4.36 3itqB1 PRO 162 HB2 0.07 0.04 -0.02 -0.04 2.28 2.33 3itqB1 PRO 162 HB3 0.24 0.00 0.02 -0.04 2.02 2.24 3itqB1 PRO 162 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 3itqB1 PRO 162 HG3 0.03 -0.01 -0.04 -0.04 2.03 1.97 3itqB1 PRO 162 HD2 -0.18 0.48 0.04 -0.04 3.68 3.98 3itqB1 PRO 162 HD3 -0.27 0.14 -0.07 -0.04 3.65 3.41 3itqB1 LYS 163 H 0.04 0.26 -0.16 -0.55 8.42 8.01 3itqB1 LYS 163 HA 0.03 0.10 0.51 -0.75 4.32 4.20 3itqB1 LYS 163 HB2 0.06 0.14 0.08 -0.04 1.87 2.10 3itqB1 LYS 163 HB3 0.05 -0.01 0.11 -0.04 1.79 1.89 3itqB1 LYS 163 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 3itqB1 LYS 163 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.36 3itqB1 LYS 163 HD2 0.11 0.18 -0.02 -0.04 1.69 1.91 3itqB1 LYS 163 HD3 0.09 -0.04 -0.08 -0.04 1.68 1.61 3itqB1 LYS 163 HE2 0.07 -0.05 -0.04 -0.04 2.99 2.93 3itqB1 LYS 163 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.92 3itqB1 LEU 164 H 0.02 0.23 -0.32 -0.55 8.37 7.76 3itqB1 LEU 164 HA -0.06 0.19 0.87 -0.75 4.35 4.60 3itqB1 LEU 164 HB2 -0.22 0.02 0.07 -0.04 1.64 1.46 3itqB1 LEU 164 HB3 -0.59 -0.04 0.05 -0.04 1.64 1.03 3itqB1 LEU 164 HG -0.08 -0.02 -0.10 -0.04 1.64 1.40 3itqB1 LEU 164 HD13 -0.55 -0.01 -0.05 -0.04 0.93 0.28 3itqB1 LEU 164 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 3itqB1 ASN 165 H 0.02 0.17 -0.07 -0.55 8.53 8.10 3itqB1 ASN 165 HA 0.03 -0.03 0.26 -0.75 4.76 4.27 3itqB1 ASN 165 HB2 0.01 0.01 -0.28 -0.04 2.88 2.58 3itqB1 ASN 165 HB3 0.01 0.03 0.27 -0.04 2.79 3.06 3itqB1 ASN 165 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 3itqB1 ASN 165 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 3itqB1 LEU 166 H 0.05 0.31 0.02 -0.55 8.37 8.20 3itqB1 LEU 166 HA 0.01 0.14 0.75 -0.75 4.35 4.50 3itqB1 LEU 166 HB2 -0.27 0.09 -0.15 -0.04 1.64 1.27 3itqB1 LEU 166 HB3 -0.17 -0.04 0.00 -0.04 1.64 1.39 3itqB1 LEU 166 HG 0.01 0.02 -0.29 -0.04 1.64 1.33 3itqB1 LEU 166 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 3itqB1 LEU 166 HD23 -0.38 -0.00 -0.10 -0.04 0.89 0.36 3itqB1 SER 167 H 0.10 0.24 0.15 -0.55 8.46 8.41 3itqB1 SER 167 HA 0.20 0.31 0.84 -0.75 4.49 5.09 3itqB1 SER 167 HB2 0.07 0.02 -0.10 -0.04 3.95 3.90 3itqB1 SER 167 HB3 0.11 -0.05 -0.16 -0.04 3.93 3.80 3itqB1 VAL 168 H 0.16 0.76 0.28 -0.55 8.24 8.89 3itqB1 VAL 168 HA 0.19 0.14 0.86 -0.75 4.13 4.56 3itqB1 VAL 168 HB 0.27 -0.02 0.10 -0.04 2.12 2.43 3itqB1 VAL 168 HG13 0.23 0.03 -0.11 -0.04 0.97 1.08 3itqB1 VAL 168 HG23 0.19 -0.00 -0.18 -0.04 0.95 0.91 3itqB1 HIS 169 H 0.20 0.16 0.08 -0.55 8.41 8.31 3itqB1 HIS 169 HA -0.09 0.07 0.58 -0.75 4.63 4.45 3itqB1 HIS 169 HB2 -0.05 -0.01 0.06 -0.04 3.26 3.22 3itqB1 HIS 169 HB3 -0.07 0.12 -0.00 -0.04 3.20 3.20 3itqB1 HIS 169 HD2 0.01 -0.03 -0.37 -0.04 6.97 6.54 3itqB1 HIS 169 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 3itqB1 PRO 170 HA -1.61 0.08 0.44 -0.51 4.44 2.84 3itqB1 PRO 170 HB2 -0.12 -0.09 0.03 -0.04 2.28 2.07 3itqB1 PRO 170 HB3 -0.22 0.02 0.08 -0.04 2.02 1.86 3itqB1 PRO 170 HG2 -0.08 0.06 0.03 -0.04 2.03 2.00 3itqB1 PRO 170 HG3 -0.11 0.21 -0.00 -0.04 2.03 2.09 3itqB1 PRO 170 HD2 -0.13 0.08 0.09 -0.04 3.68 3.68 3itqB1 PRO 170 HD3 -0.21 0.11 0.02 -0.04 3.65 3.53 3itqB1 ARG 171 H -0.26 0.32 0.17 -0.55 8.46 8.14 3itqB1 ARG 171 HA -0.00 -0.04 0.57 -0.75 4.34 4.12 3itqB1 ARG 171 HB2 -0.02 0.10 -0.15 -0.04 1.90 1.79 3itqB1 ARG 171 HB3 0.04 0.05 0.06 -0.04 1.80 1.91 3itqB1 ARG 171 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.61 3itqB1 ARG 171 HG3 0.05 0.07 -0.14 -0.04 1.67 1.61 3itqB1 ARG 171 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 3itqB1 ARG 171 HD3 0.03 -0.13 0.08 -0.04 3.22 3.16 3itqB1 LYS 172 H 0.06 0.03 -0.08 -0.55 8.42 7.87 3itqB1 LYS 172 HA 0.13 0.13 0.04 -0.75 4.32 3.86 3itqB1 LYS 172 HB2 0.07 -0.14 -0.19 -0.04 1.87 1.56 3itqB1 LYS 172 HB3 0.05 -0.02 0.04 -0.04 1.79 1.81 3itqB1 LYS 172 HG2 0.05 0.01 -0.25 -0.04 1.46 1.23 3itqB1 LYS 172 HG3 0.06 0.10 -0.39 -0.04 1.46 1.20 3itqB1 LYS 172 HD2 0.03 -0.09 0.01 -0.04 1.69 1.60 3itqB1 LYS 172 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 3itqB1 LYS 172 HE2 0.01 -0.10 0.07 -0.04 2.99 2.92 3itqB1 LYS 172 HE3 0.01 0.27 0.05 -0.04 2.99 3.27 3itqB1 GLY 173 H 0.12 0.65 0.27 -0.55 8.43 8.92 3itqB1 GLY 173 HA2 0.06 -0.02 0.26 -0.51 4.01 3.80 3itqB1 GLY 173 HA3 0.06 0.10 0.53 -0.51 4.01 4.18 3itqB1 ALA 175 HA -0.10 0.12 0.60 -0.75 4.34 4.21 3itqB1 ALA 175 HB3 0.02 -0.07 -0.08 -0.04 1.41 1.24 3itqB1 VAL 176 H -0.04 0.52 0.29 -0.55 8.24 8.46 3itqB1 VAL 176 HA 0.17 0.31 1.00 -0.75 4.13 4.86 3itqB1 VAL 176 HB 0.26 -0.00 0.03 -0.04 2.12 2.37 3itqB1 VAL 176 HG13 0.21 -0.02 0.02 -0.04 0.97 1.14 3itqB1 VAL 176 HG23 0.27 -0.00 -0.17 -0.04 0.95 1.01 3itqB1 TYR 177 H 0.23 0.73 0.36 -0.55 8.29 9.06 3itqB1 TYR 177 HA -0.03 0.26 1.07 -0.75 4.56 5.11 3itqB1 TYR 177 HB2 0.03 -0.02 0.05 -0.04 3.06 3.08 3itqB1 TYR 177 HB3 -0.06 -0.00 0.17 -0.04 2.98 3.05 3itqB1 TYR 177 HD2 -0.12 -0.06 -0.17 -0.04 7.15 6.75 3itqB1 TYR 177 HE2 -0.02 -0.04 -0.18 -0.04 6.85 6.57 3itqB1 PHE 178 H -0.90 0.58 0.40 -0.55 8.34 7.88 3itqB1 PHE 178 HA -0.33 0.34 0.69 -0.75 4.62 4.57 3itqB1 PHE 178 HB2 0.01 0.05 0.08 -0.04 3.15 3.26 3itqB1 PHE 178 HB3 -0.09 0.04 0.09 -0.04 3.06 3.06 3itqB1 PHE 178 HD2 0.17 -0.01 -0.37 -0.04 7.28 7.04 3itqB1 PHE 178 HE2 -0.08 -0.04 -0.13 -0.04 7.38 7.08 3itqB1 PHE 178 HZ -0.50 -0.01 -0.13 -0.04 7.32 6.65 3itqB1 GLU 179 H 0.10 0.47 0.29 -0.55 8.60 8.92 3itqB1 GLU 179 HA -0.50 0.18 1.11 -0.75 4.29 4.32 3itqB1 GLU 179 HB2 -0.16 0.00 0.19 -0.04 2.09 2.08 3itqB1 GLU 179 HB3 -0.11 0.02 -0.03 -0.04 1.99 1.83 3itqB1 GLU 179 HG2 0.17 0.11 0.10 -0.04 2.34 2.68 3itqB1 GLU 179 HG3 0.03 -0.05 0.01 -0.04 2.34 2.28 3itqB1 TYR 180 H -0.46 0.68 0.20 -0.55 8.29 8.16 3itqB1 TYR 180 HA 0.29 0.07 0.72 -0.75 4.56 4.89 3itqB1 TYR 180 HB2 0.21 -0.04 0.19 -0.04 3.06 3.38 3itqB1 TYR 180 HB3 0.34 0.14 -0.02 -0.04 2.98 3.40 3itqB1 TYR 180 HD2 0.27 0.08 -0.25 -0.04 7.15 7.21 3itqB1 TYR 180 HE2 -0.06 0.04 -0.45 -0.04 6.85 6.34 3itqB1 PHE 181 H -0.16 0.13 0.00 -0.55 8.34 7.76 3itqB1 PHE 181 HA -0.07 0.23 0.80 -0.75 4.62 4.83 3itqB1 PHE 181 HB2 -0.18 0.03 0.05 -0.04 3.15 3.01 3itqB1 PHE 181 HB3 -0.22 -0.03 0.10 -0.04 3.06 2.88 3itqB1 PHE 181 HD2 -0.06 0.04 0.05 -0.04 7.28 7.26 3itqB1 PHE 181 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 3itqB1 PHE 181 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.26 3itqB1 TYR 182 H 0.14 0.06 -0.24 -0.55 8.29 7.69 3itqB1 TYR 182 HA -0.09 0.18 0.68 -0.75 4.56 4.58 3itqB1 TYR 182 HB2 0.01 0.01 -0.05 -0.04 3.06 2.99 3itqB1 TYR 182 HB3 -0.01 -0.12 0.03 -0.04 2.98 2.84 3itqB1 TYR 182 HD2 0.05 0.05 -0.06 -0.04 7.15 7.16 3itqB1 TYR 182 HE2 0.08 0.20 -0.05 -0.04 6.85 7.05 3itqB1 GLN 183 H 0.03 0.19 0.15 -0.55 8.47 8.29 3itqB1 GLN 183 HA -0.08 0.14 0.46 -0.75 4.36 4.12 3itqB1 GLN 183 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.24 3itqB1 GLN 183 HB3 -0.04 -0.02 0.07 -0.04 2.02 2.00 3itqB1 GLN 183 HG2 -0.15 0.04 0.02 -0.04 2.40 2.28 3itqB1 GLN 183 HG3 -0.11 0.05 0.09 -0.04 2.39 2.38 3itqB1 GLN 183 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.90 3itqB1 GLN 183 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 3itqB1 ASP 184 H 0.06 0.11 -0.08 -0.55 8.40 7.94 3itqB1 ASP 184 HA 0.00 0.08 0.49 -0.75 4.63 4.45 3itqB1 ASP 184 HB2 -0.00 0.08 0.10 -0.04 2.71 2.85 3itqB1 ASP 184 HB3 -0.01 0.02 0.16 -0.04 2.70 2.83 3itqB1 GLN 185 H -0.00 0.24 0.22 -0.55 8.47 8.38 3itqB1 GLN 185 HA -0.01 0.15 0.27 -0.75 4.36 4.03 3itqB1 GLN 185 HB2 -0.03 0.13 0.13 -0.04 2.15 2.34 3itqB1 GLN 185 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.05 3itqB1 GLN 185 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 3itqB1 GLN 185 HG3 -0.03 -0.04 -0.11 -0.04 2.39 2.17 3itqB1 GLN 185 HE21 -0.34 0.06 -0.03 -0.04 6.97 6.62 3itqB1 GLN 185 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.52 3itqB1 SER 186 H 0.01 0.08 -0.27 -0.55 8.46 7.72 3itqB1 SER 186 HA 0.03 0.08 0.33 -0.75 4.49 4.18 3itqB1 SER 186 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 3itqB1 SER 186 HB3 0.02 0.08 -0.01 -0.04 3.93 3.97 3itqB1 LEU 187 H -0.01 0.25 -0.29 -0.55 8.37 7.77 3itqB1 LEU 187 HA -0.04 0.12 0.45 -0.75 4.35 4.13 3itqB1 LEU 187 HB2 -0.22 0.07 0.06 -0.04 1.64 1.50 3itqB1 LEU 187 HB3 -0.55 0.00 0.02 -0.04 1.64 1.08 3itqB1 LEU 187 HG -0.12 -0.10 0.03 -0.04 1.64 1.41 3itqB1 LEU 187 HD13 -0.39 -0.01 0.01 -0.04 0.93 0.50 3itqB1 LEU 187 HD23 -0.12 0.01 -0.12 -0.04 0.89 0.62 3itqB1 ASN 188 H 0.10 0.22 -0.23 -0.55 8.53 8.07 3itqB1 ASN 188 HA 0.35 0.06 0.51 -0.75 4.76 4.92 3itqB1 ASN 188 HB2 -0.05 0.12 0.13 -0.04 2.88 3.04 3itqB1 ASN 188 HB3 -0.09 0.02 0.06 -0.04 2.79 2.73 3itqB1 ASN 188 HD21 0.04 0.36 -0.12 -0.04 7.03 7.26 3itqB1 ASN 188 HD22 -0.09 -0.06 -0.03 -0.04 7.74 7.53 3itqB1 GLU 189 H 0.09 0.40 -0.15 -0.55 8.60 8.39 3itqB1 GLU 189 HA 0.19 0.02 0.38 -0.75 4.29 4.13 3itqB1 GLU 189 HB2 0.09 0.08 0.11 -0.04 2.09 2.33 3itqB1 GLU 189 HB3 0.17 -0.05 0.05 -0.04 1.99 2.12 3itqB1 GLU 189 HG2 -0.09 -0.03 -0.02 -0.04 2.34 2.15 3itqB1 GLU 189 HG3 0.01 0.21 0.01 -0.04 2.34 2.53 3itqB1 LEU 190 H 0.13 0.37 -0.35 -0.55 8.37 7.98 3itqB1 LEU 190 HA 0.11 -0.03 0.42 -0.75 4.35 4.09 3itqB1 LEU 190 HB2 0.08 0.19 0.15 -0.04 1.64 2.02 3itqB1 LEU 190 HB3 0.06 -0.01 0.08 -0.04 1.64 1.72 3itqB1 LEU 190 HG 0.06 0.13 0.06 -0.04 1.64 1.86 3itqB1 LEU 190 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 3itqB1 LEU 190 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 3itqB1 THR 191 H 0.27 0.40 -0.58 -0.55 8.28 7.82 3itqB1 THR 191 HA 0.23 0.12 0.56 -0.75 4.39 4.55 3itqB1 THR 191 HB 0.34 -0.08 0.05 -0.04 4.32 4.59 3itqB1 THR 191 HG23 0.37 0.04 -0.04 -0.04 1.22 1.56 3itqB1 LEU 192 H 0.22 0.40 -0.33 -0.55 8.37 8.11 3itqB1 LEU 192 HA -0.36 0.08 0.35 -0.75 4.35 3.66 3itqB1 LEU 192 HB2 -0.05 0.11 0.08 -0.04 1.64 1.73 3itqB1 LEU 192 HB3 -0.03 -0.11 0.04 -0.04 1.64 1.49 3itqB1 LEU 192 HG -0.31 -0.03 -0.30 -0.04 1.64 0.95 3itqB1 LEU 192 HD13 -0.77 0.03 -0.31 -0.04 0.93 -0.16 3itqB1 LEU 192 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 3itqB1 HIS 193 H -0.71 0.49 0.42 -0.55 8.41 8.07 3itqB1 HIS 193 HA -0.81 0.22 1.08 -0.75 4.63 4.37 3itqB1 HIS 193 HB2 -1.30 -0.02 -0.04 -0.04 3.26 1.86 3itqB1 HIS 193 HB3 -1.59 0.10 -0.29 -0.04 3.20 1.37 3itqB1 HIS 193 HD2 -0.06 -0.01 -0.25 -0.04 6.97 6.61 3itqB1 HIS 193 HE1 -0.12 -0.22 -0.09 -0.04 7.75 7.28 3itqB1 GLY 194 H -1.51 0.57 0.39 -0.55 8.43 7.33 3itqB1 GLY 194 HA2 -0.77 0.24 0.65 -0.51 4.01 3.62 3itqB1 GLY 194 HA3 -1.09 -0.05 0.23 -0.51 4.01 2.59 3itqB1 GLY 195 H -1.41 0.51 0.20 -0.55 8.43 7.20 3itqB1 GLY 195 HA2 -0.40 0.31 0.92 -0.51 4.01 4.33 3itqB1 GLY 195 HA3 -0.85 -0.01 0.31 -0.51 4.01 2.95 3itqB1 ALA 196 H 0.03 0.75 0.09 -0.55 8.40 8.73 3itqB1 ALA 196 HA -0.06 0.07 0.46 -0.75 4.34 4.05 3itqB1 ALA 196 HB3 -0.16 -0.05 0.06 -0.04 1.41 1.21 3itqB1 PRO 197 HA -0.06 0.32 0.22 -0.51 4.44 4.42 3itqB1 PRO 197 HB2 -0.04 0.02 -0.23 -0.04 2.28 1.98 3itqB1 PRO 197 HB3 -0.03 0.04 -0.10 -0.04 2.02 1.88 3itqB1 PRO 197 HG2 -0.08 -0.01 0.01 -0.04 2.03 1.91 3itqB1 PRO 197 HG3 -0.06 0.05 -0.00 -0.04 2.03 1.97 3itqB1 PRO 197 HD2 -0.14 0.04 0.17 -0.04 3.68 3.71 3itqB1 PRO 197 HD3 -0.09 0.16 0.14 -0.04 3.65 3.81 3itqB1 VAL 198 H -0.01 0.51 0.23 -0.55 8.24 8.42 3itqB1 VAL 198 HA -0.02 0.07 0.67 -0.75 4.13 4.10 3itqB1 VAL 198 HB 0.03 0.11 -0.15 -0.04 2.12 2.06 3itqB1 VAL 198 HG13 0.02 -0.00 -0.54 -0.04 0.97 0.41 3itqB1 VAL 198 HG23 0.03 0.05 -0.16 -0.04 0.95 0.83 3itqB1 THR 199 H -0.01 0.55 0.18 -0.55 8.28 8.44 3itqB1 THR 199 HA -0.01 0.17 1.01 -0.75 4.39 4.81 3itqB1 THR 199 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 3itqB1 THR 199 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 3itqB1 LYS 200 H 0.01 0.45 0.18 -0.55 8.42 8.51 3itqB1 LYS 200 HA 0.01 0.16 0.64 -0.75 4.32 4.38 3itqB1 LYS 200 HB2 0.01 -0.07 -0.04 -0.04 1.87 1.73 3itqB1 LYS 200 HB3 0.02 -0.00 0.01 -0.04 1.79 1.78 3itqB1 LYS 200 HG2 0.01 0.08 0.03 -0.04 1.46 1.54 3itqB1 LYS 200 HG3 0.00 -0.05 -0.43 -0.04 1.46 0.94 3itqB1 LYS 200 HD2 0.01 0.01 -0.13 -0.04 1.69 1.54 3itqB1 LYS 200 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 3itqB1 LYS 200 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 3itqB1 LYS 200 HE3 0.00 0.00 -0.07 -0.04 2.99 2.88 3itqB1 GLY 201 H 0.03 0.16 0.13 -0.55 8.43 8.20 3itqB1 GLY 201 HA2 0.05 0.05 0.34 -0.51 4.01 3.94 3itqB1 GLY 201 HA3 0.05 -0.00 0.72 -0.51 4.01 4.27 3itqB1 GLU 202 H 0.10 0.31 0.30 -0.55 8.60 8.76 3itqB1 GLU 202 HA 0.04 0.23 0.63 -0.75 4.29 4.44 3itqB1 GLU 202 HB2 -0.02 0.06 0.00 -0.04 2.09 2.09 3itqB1 GLU 202 HB3 0.08 -0.00 -0.15 -0.04 1.99 1.88 3itqB1 GLU 202 HG2 0.21 -0.08 -0.08 -0.04 2.34 2.36 3itqB1 GLU 202 HG3 0.39 0.01 -0.31 -0.04 2.34 2.38 3itqB1 LYS 203 H -0.02 0.64 0.26 -0.55 8.42 8.74 3itqB1 LYS 203 HA 0.18 0.12 0.79 -0.75 4.32 4.65 3itqB1 LYS 203 HB2 0.09 0.03 -0.13 -0.04 1.87 1.82 3itqB1 LYS 203 HB3 0.17 -0.00 0.10 -0.04 1.79 2.02 3itqB1 LYS 203 HG2 0.28 -0.05 -0.44 -0.04 1.46 1.22 3itqB1 LYS 203 HG3 0.21 0.02 -0.10 -0.04 1.46 1.55 3itqB1 LYS 203 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 3itqB1 LYS 203 HD3 -0.08 -0.05 -0.10 -0.04 1.68 1.41 3itqB1 LYS 203 HE2 0.22 -0.08 -0.17 -0.04 2.99 2.92 3itqB1 LYS 203 HE3 0.28 0.00 -0.07 -0.04 2.99 3.17 3itqB1 TRP 204 H 0.40 0.18 0.09 -0.55 7.97 8.09 3itqB1 TRP 204 HA 0.10 0.35 1.06 -0.75 4.62 5.37 3itqB1 TRP 204 HB2 0.07 -0.10 -0.01 -0.04 3.23 3.16 3itqB1 TRP 204 HB3 0.05 0.05 -0.06 -0.04 3.23 3.23 3itqB1 TRP 204 HD1 0.06 -0.01 -0.29 -0.04 7.22 6.94 3itqB1 TRP 204 HE1 0.03 -0.01 -0.16 -0.04 10.20 10.01 3itqB1 TRP 204 HE3 0.01 0.07 -0.10 -0.04 7.59 7.53 3itqB1 TRP 204 HZ2 0.01 -0.01 -0.10 -0.04 7.44 7.29 3itqB1 TRP 204 HZ3 -0.01 -0.00 -0.13 -0.04 7.13 6.96 3itqB1 TRP 204 HH2 -0.00 0.01 -0.11 -0.04 7.19 7.05 3itqB1 ILE 205 H 0.22 0.76 0.34 -0.55 8.25 9.02 3itqB1 ILE 205 HA 0.16 0.05 0.85 -0.75 4.18 4.49 3itqB1 ILE 205 HB 0.02 0.09 0.04 -0.04 1.89 1.99 3itqB1 ILE 205 HG12 0.30 0.01 -0.10 -0.04 1.49 1.65 3itqB1 ILE 205 HG13 0.12 -0.10 -0.08 -0.04 1.21 1.10 3itqB1 ILE 205 HG23 0.23 -0.00 -0.17 -0.04 0.93 0.94 3itqB1 ILE 205 HD13 0.18 0.02 -0.16 -0.04 0.88 0.88 3itqB1 ALA 206 H 0.01 0.20 0.19 -0.55 8.40 8.25 3itqB1 ALA 206 HA -0.01 0.37 0.95 -0.75 4.34 4.90 3itqB1 ALA 206 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 3itqB1 THR 207 H -0.20 0.60 0.34 -0.55 8.28 8.47 3itqB1 THR 207 HA -0.35 0.42 1.14 -0.75 4.39 4.85 3itqB1 THR 207 HB -1.36 0.00 -0.03 -0.04 4.32 2.90 3itqB1 THR 207 HG23 -0.29 0.00 -0.21 -0.04 1.22 0.68 3itqB1 GLN 208 H -0.32 0.65 0.28 -0.55 8.47 8.54 3itqB1 GLN 208 HA -0.12 0.14 0.43 -0.75 4.36 4.06 3itqB1 GLN 208 HB2 -0.05 -0.01 0.01 -0.04 2.15 2.05 3itqB1 GLN 208 HB3 -0.08 -0.00 0.13 -0.04 2.02 2.03 3itqB1 GLN 208 HG2 0.01 0.01 -0.13 -0.04 2.40 2.25 3itqB1 GLN 208 HG3 0.01 0.02 -0.43 -0.04 2.39 1.95 3itqB1 GLN 208 HE21 0.09 -0.00 0.01 -0.04 6.97 7.02 3itqB1 GLN 208 HE22 0.04 0.03 -0.02 -0.04 7.69 7.70 3itqB1 TRP 209 H 0.07 0.22 0.04 -0.55 7.97 7.75 3itqB1 TRP 209 HA -0.06 0.25 0.94 -0.75 4.62 5.00 3itqB1 TRP 209 HB2 -0.10 -0.02 0.14 -0.04 3.23 3.21 3itqB1 TRP 209 HB3 -0.07 0.04 -0.01 -0.04 3.23 3.15 3itqB1 TRP 209 HD1 -0.05 0.01 -0.04 -0.04 7.22 7.10 3itqB1 TRP 209 HE1 -0.01 0.02 -0.10 -0.04 10.20 10.07 3itqB1 TRP 209 HE3 -0.25 -0.03 -0.02 -0.04 7.59 7.26 3itqB1 TRP 209 HZ2 -0.02 0.03 -0.10 -0.04 7.44 7.30 3itqB1 TRP 209 HZ3 -0.51 0.15 0.00 -0.04 7.13 6.73 3itqB1 TRP 209 HH2 -0.06 0.13 -0.12 -0.04 7.19 7.11 3itqB1 VAL 210 H 0.10 0.59 0.32 -0.55 8.24 8.69 3itqB1 VAL 210 HA 0.08 0.26 1.00 -0.75 4.13 4.71 3itqB1 VAL 210 HB 0.06 0.00 -0.16 -0.04 2.12 1.98 3itqB1 VAL 210 HG13 0.04 -0.02 -0.34 -0.04 0.97 0.61 3itqB1 VAL 210 HG23 -0.03 0.02 -0.12 -0.04 0.95 0.77 3itqB1 ARG 211 H 0.09 0.77 0.24 -0.55 8.46 9.00 3itqB1 ARG 211 HA 0.02 0.10 0.73 -0.75 4.34 4.43 3itqB1 ARG 211 HB2 0.05 0.28 0.02 -0.04 1.90 2.21 3itqB1 ARG 211 HB3 0.04 -0.08 -0.05 -0.04 1.80 1.67 3itqB1 ARG 211 HG2 -0.07 0.02 -0.06 -0.04 1.67 1.52 3itqB1 ARG 211 HG3 0.11 -0.03 -0.07 -0.04 1.67 1.64 3itqB1 ARG 211 HD2 0.11 0.35 -0.20 -0.04 3.22 3.44 3itqB1 ARG 211 HD3 0.05 -0.15 -0.33 -0.04 3.22 2.75 3itqB1 ARG 212 H -0.05 0.55 0.09 -0.55 8.46 8.50 3itqB1 ARG 212 HA -0.23 0.02 0.41 -0.75 4.34 3.79 3itqB1 ARG 212 HB2 -0.23 0.05 0.07 -0.04 1.90 1.75 3itqB1 ARG 212 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.72 3itqB1 ARG 212 HG2 -0.02 -0.01 -0.24 -0.04 1.67 1.36 3itqB1 ARG 212 HG3 -0.22 -0.01 0.01 -0.04 1.67 1.41 3itqB1 ARG 212 HD2 0.14 -0.04 -0.02 -0.04 3.22 3.27 3itqB1 ARG 212 HD3 0.14 0.01 -0.00 -0.04 3.22 3.32 3itqB1 GLY 213 H -0.05 0.06 -0.16 -0.55 8.43 7.73 3itqB1 GLY 213 HA2 -0.22 0.16 0.76 -0.51 4.01 4.20 3itqB1 GLY 213 HA3 -0.13 -0.02 0.28 -0.51 4.01 3.63 3itqB1 THR 214 H -0.29 0.03 0.06 -0.55 8.28 7.53 3itqB1 THR 214 HA -0.38 0.11 0.18 -0.75 4.39 3.55 3itqB1 THR 214 HB -0.04 0.08 -0.00 -0.04 4.32 4.32 3itqB1 THR 214 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.07 3itqB1 TYR 215 H 0.09 0.79 0.35 -0.55 8.29 8.96 3itqB1 TYR 215 HA -0.03 0.03 0.82 -0.75 4.56 4.63 3itqB1 TYR 215 HB2 0.01 0.06 -0.14 -0.04 3.06 2.95 3itqB1 TYR 215 HB3 0.05 0.16 -0.15 -0.04 2.98 2.99 3itqB1 TYR 215 HD2 0.03 0.11 -0.08 -0.04 7.15 7.18 3itqB1 TYR 215 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 3itqB1 LYS 216 H -0.45 0.14 0.00 -0.55 8.42 7.55 3itqB1 LYS 216 HA -0.23 0.01 0.15 -0.75 4.32 3.49 3itqB1 LYS 216 HB2 -0.34 0.17 -0.12 -0.04 1.87 1.55 3itqB1 LYS 216 HB3 -0.19 -0.02 0.07 -0.04 1.79 1.61 3itqB1 LYS 216 HG2 -0.37 -0.02 0.03 -0.04 1.46 1.06 3itqB1 LYS 216 HG3 -1.18 -0.02 -0.03 -0.04 1.46 0.20 3itqB1 LYS 216 HD2 -0.32 0.08 -0.03 -0.04 1.69 1.37 3itqB1 LYS 216 HD3 -0.21 -0.02 0.00 -0.04 1.68 1.41 3itqB1 LYS 216 HE2 -0.20 -0.03 0.00 -0.04 2.99 2.72 3itqB1 LYS 216 HE3 -0.32 0.01 -0.01 -0.04 2.99 2.62