============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 6 1.000 27.649 3.154 8.483 -99.200 -91.000 PHE 16 1.000 19.513 -11.057 11.711 -99.200 -91.000 TYR 17 0.840 14.171 -4.685 4.522 -99.200 -91.000 TRP 22 1.040 3.572 -8.801 8.223 -99.200 -91.000 TRP6 22 1.020 3.914 -8.452 10.534 -99.200 -91.000 TYR 46 0.840 12.857 -3.294 19.579 -99.200 -91.000 TRP 54 1.040 12.879 -13.278 14.903 -99.200 -91.000 TRP6 54 1.020 15.235 -13.313 14.927 -99.200 -91.000 TRP 61 1.040 22.154 -8.403 30.355 -99.200 -91.000 TRP6 61 1.020 23.296 -6.629 29.282 -99.200 -91.000 TRP 70 1.040 18.792 4.955 22.864 -99.200 -91.000 TRP6 70 1.020 20.147 3.199 23.680 -99.200 -91.000 PHE 76 1.000 25.462 3.760 13.982 -99.200 -91.000 HIS 77 0.900 21.077 5.603 20.380 -99.200 -91.000 HIS 94 0.900 34.322 -14.506 20.570 -99.200 -91.000 HIS 114 0.900 28.888 -5.160 25.075 -99.200 -91.000 TYR 121 0.840 16.157 -1.762 7.551 -99.200 -91.000 TYR 146 0.840 49.218 -2.659 19.204 -99.200 -91.000 HIS 148 0.900 48.743 2.791 18.846 -99.200 -91.000 HIS 149 0.900 54.826 4.053 26.832 -99.200 -91.000 HIS 150 0.900 51.087 8.798 23.330 -99.200 -91.000 HIS 151 0.900 60.940 5.448 22.835 -99.200 -91.000 HIS 152 0.900 57.720 11.619 24.150 -99.200 -91.000 HIS 153 0.900 63.712 8.349 18.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yaxA1 MET 44 HA -0.09 -0.06 0.16 -0.75 4.52 3.77 1yaxA1 MET 44 HB2 -0.18 -0.10 0.06 -0.04 2.15 1.89 1yaxA1 MET 44 HB3 -0.20 0.02 0.04 -0.04 2.03 1.85 1yaxA1 MET 44 HG2 -0.28 0.01 -0.03 -0.04 2.63 2.30 1yaxA1 MET 44 HG3 -0.24 0.04 -0.25 -0.04 2.56 2.08 1yaxA1 MET 44 HE3 -0.44 0.01 -0.06 -0.04 2.10 1.57 1yaxA1 ASP 45 H -0.07 0.07 0.09 -0.55 8.40 7.94 1yaxA1 ASP 45 HA -0.03 0.07 0.54 -0.75 4.63 4.46 1yaxA1 ASP 45 HB2 -0.03 0.09 0.16 -0.04 2.71 2.90 1yaxA1 ASP 45 HB3 -0.02 -0.06 0.14 -0.04 2.70 2.71 1yaxA1 LYS 46 H -0.01 0.15 0.24 -0.55 8.42 8.24 1yaxA1 LYS 46 HA 0.01 0.19 0.44 -0.75 4.32 4.21 1yaxA1 THR 47 H 0.02 0.08 0.03 -0.55 8.28 7.87 1yaxA1 THR 47 HA 0.05 0.13 0.48 -0.75 4.39 4.30 1yaxA1 THR 47 HB 0.03 -0.05 0.11 -0.04 4.32 4.36 1yaxA1 THR 47 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 1yaxA1 THR 48 H 0.03 0.04 -0.36 -0.55 8.28 7.44 1yaxA1 THR 48 HA 0.05 0.08 0.39 -0.75 4.39 4.15 1yaxA1 THR 48 HB -0.01 0.17 0.04 -0.04 4.32 4.48 1yaxA1 THR 48 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 1yaxA1 PHE 49 H 0.10 0.40 -0.17 -0.55 8.34 8.12 1yaxA1 PHE 49 HA -0.01 0.02 0.41 -0.75 4.62 4.28 1yaxA1 PHE 49 HB2 -0.26 0.06 0.07 -0.04 3.15 2.98 1yaxA1 PHE 49 HB3 -0.08 0.10 0.13 -0.04 3.06 3.17 1yaxA1 PHE 49 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.13 1yaxA1 PHE 49 HE2 0.12 0.02 -0.05 -0.04 7.38 7.42 1yaxA1 PHE 49 HZ 0.05 0.02 -0.04 -0.04 7.32 7.31 1yaxA1 ARG 50 H 0.13 0.46 -0.27 -0.55 8.46 8.23 1yaxA1 ARG 50 HA -0.11 0.03 0.34 -0.75 4.34 3.85 1yaxA1 ARG 50 HB2 0.05 0.09 0.14 -0.04 1.90 2.13 1yaxA1 ARG 50 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 1yaxA1 ARG 50 HG2 0.23 -0.03 0.05 -0.04 1.67 1.88 1yaxA1 ARG 50 HG3 0.10 0.03 0.03 -0.04 1.67 1.79 1yaxA1 ARG 50 HD2 0.06 -0.01 -0.00 -0.04 3.22 3.22 1yaxA1 ARG 50 HD3 0.09 -0.00 0.00 -0.04 3.22 3.27 1yaxA1 LEU 51 H 0.02 0.45 -0.19 -0.55 8.37 8.10 1yaxA1 LEU 51 HA 0.02 0.03 0.27 -0.75 4.35 3.91 1yaxA1 LEU 51 HB2 0.03 -0.01 0.08 -0.04 1.64 1.71 1yaxA1 LEU 51 HB3 0.04 0.06 0.20 -0.04 1.64 1.90 1yaxA1 LEU 51 HG 0.05 -0.01 -0.39 -0.04 1.64 1.25 1yaxA1 LEU 51 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.89 1yaxA1 LEU 51 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1yaxA1 LEU 52 H 0.03 0.58 -0.04 -0.55 8.37 8.39 1yaxA1 LEU 52 HA 0.05 0.04 0.40 -0.75 4.35 4.08 1yaxA1 LEU 52 HB2 0.17 0.06 0.10 -0.04 1.64 1.94 1yaxA1 LEU 52 HB3 0.09 -0.00 -0.00 -0.04 1.64 1.68 1yaxA1 LEU 52 HG 0.11 0.09 0.03 -0.04 1.64 1.83 1yaxA1 LEU 52 HD13 0.18 0.00 -0.13 -0.04 0.93 0.95 1yaxA1 LEU 52 HD23 0.07 -0.02 -0.21 -0.04 0.89 0.70 1yaxA1 ARG 53 H -0.15 0.52 -0.01 -0.55 8.46 8.27 1yaxA1 ARG 53 HA -0.07 0.03 0.47 -0.75 4.34 4.02 1yaxA1 ARG 53 HB2 -0.48 -0.02 0.10 -0.04 1.90 1.46 1yaxA1 ARG 53 HB3 -0.66 0.16 0.11 -0.04 1.80 1.36 1yaxA1 ARG 53 HG2 -0.26 -0.00 -0.06 -0.04 1.67 1.30 1yaxA1 ARG 53 HG3 -0.11 -0.03 -0.25 -0.04 1.67 1.24 1yaxA1 ARG 53 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1yaxA1 ARG 53 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 1yaxA1 GLY 54 H -0.10 0.55 -0.23 -0.55 8.43 8.10 1yaxA1 GLY 54 HA2 -0.01 -0.00 0.40 -0.51 4.01 3.89 1yaxA1 GLY 54 HA3 -0.01 0.13 0.30 -0.51 4.01 3.92 1yaxA1 GLU 55 H 0.03 0.44 -0.30 -0.55 8.60 8.23 1yaxA1 GLU 55 HA 0.11 0.02 0.39 -0.75 4.29 4.05 1yaxA1 GLU 55 HB2 0.09 0.10 0.11 -0.04 2.09 2.34 1yaxA1 GLU 55 HB3 0.09 0.08 0.11 -0.04 1.99 2.23 1yaxA1 GLU 55 HG2 0.13 -0.05 -0.14 -0.04 2.34 2.24 1yaxA1 GLU 55 HG3 0.30 -0.02 -0.18 -0.04 2.34 2.39 1yaxA1 SER 56 H 0.08 0.54 -0.18 -0.55 8.46 8.34 1yaxA1 SER 56 HA 0.14 -0.00 0.35 -0.75 4.49 4.22 1yaxA1 SER 56 HB2 0.07 0.03 0.05 -0.04 3.95 4.06 1yaxA1 SER 56 HB3 0.11 0.12 0.13 -0.04 3.93 4.26 1yaxA1 ASN 57 H 0.11 0.57 -0.19 -0.55 8.53 8.47 1yaxA1 ASN 57 HA 0.13 0.03 0.37 -0.75 4.76 4.53 1yaxA1 ASN 57 HB2 0.06 0.12 0.16 -0.04 2.88 3.18 1yaxA1 ASN 57 HB3 0.09 -0.05 0.00 -0.04 2.79 2.79 1yaxA1 ASN 57 HD21 0.04 -0.05 -0.05 -0.04 7.03 6.93 1yaxA1 ASN 57 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.65 1yaxA1 LEU 58 H 0.07 0.45 -0.28 -0.55 8.37 8.06 1yaxA1 LEU 58 HA -0.03 -0.00 0.35 -0.75 4.35 3.92 1yaxA1 LEU 58 HB2 -0.00 0.08 0.12 -0.04 1.64 1.80 1yaxA1 LEU 58 HB3 0.01 0.12 0.17 -0.04 1.64 1.90 1yaxA1 LEU 58 HG -0.19 -0.00 -0.09 -0.04 1.64 1.31 1yaxA1 LEU 58 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.82 1yaxA1 LEU 58 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.68 1yaxA1 PHE 59 H 0.19 0.55 -0.15 -0.55 8.34 8.37 1yaxA1 PHE 59 HA -0.15 0.03 0.41 -0.75 4.62 4.16 1yaxA1 PHE 59 HB2 -0.05 0.11 0.11 -0.04 3.15 3.28 1yaxA1 PHE 59 HB3 -0.15 -0.03 -0.10 -0.04 3.06 2.74 1yaxA1 PHE 59 HD2 -0.22 0.12 -0.05 -0.04 7.28 7.09 1yaxA1 PHE 59 HE2 -0.10 -0.02 -0.07 -0.04 7.38 7.15 1yaxA1 PHE 59 HZ 0.11 -0.01 -0.03 -0.04 7.32 7.35 1yaxA1 TYR 60 H 0.02 0.44 -0.31 -0.55 8.29 7.89 1yaxA1 TYR 60 HA -0.28 -0.01 0.39 -0.75 4.56 3.91 1yaxA1 TYR 60 HB2 -1.12 -0.02 0.08 -0.04 3.06 1.95 1yaxA1 TYR 60 HB3 -0.38 0.20 0.20 -0.04 2.98 2.95 1yaxA1 TYR 60 HD2 -0.30 0.00 -0.05 -0.04 7.15 6.76 1yaxA1 TYR 60 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 1yaxA1 THR 61 H -0.05 0.43 -0.16 -0.55 8.28 7.95 1yaxA1 THR 61 HA -0.29 0.03 0.42 -0.75 4.39 3.80 1yaxA1 THR 61 HB -0.08 -0.08 0.09 -0.04 4.32 4.21 1yaxA1 THR 61 HG23 0.06 0.04 0.04 -0.04 1.22 1.32 1yaxA1 LEU 62 H -0.23 0.31 -0.41 -0.55 8.37 7.49 1yaxA1 LEU 62 HA -0.18 0.08 0.76 -0.75 4.35 4.25 1yaxA1 LEU 62 HB2 -0.37 0.03 0.12 -0.04 1.64 1.38 1yaxA1 LEU 62 HB3 -0.25 -0.06 0.23 -0.04 1.64 1.52 1yaxA1 LEU 62 HG -0.23 0.19 -0.02 -0.04 1.64 1.54 1yaxA1 LEU 62 HD13 -0.42 0.01 -0.02 -0.04 0.93 0.45 1yaxA1 LEU 62 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.60 1yaxA1 ALA 63 H -0.28 0.36 -0.16 -0.55 8.40 7.78 1yaxA1 ALA 63 HA -0.22 0.17 0.80 -0.75 4.34 4.34 1yaxA1 ALA 63 HB3 -0.19 -0.00 0.08 -0.04 1.41 1.25 1yaxA1 LYS 64 H -0.09 0.60 0.43 -0.55 8.42 8.81 1yaxA1 LYS 64 HA -0.02 0.16 0.70 -0.75 4.32 4.40 1yaxA1 TRP 65 H 0.17 0.25 0.12 -0.55 7.97 7.96 1yaxA1 TRP 65 HA -0.03 0.28 0.93 -0.75 4.62 5.06 1yaxA1 TRP 65 HB2 -0.03 0.03 -0.04 -0.04 3.23 3.15 1yaxA1 TRP 65 HB3 -0.03 0.14 0.21 -0.04 3.23 3.52 1yaxA1 TRP 65 HD1 -0.00 0.04 -0.10 -0.04 7.22 7.11 1yaxA1 TRP 65 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.09 1yaxA1 TRP 65 HE3 -0.00 0.09 -0.23 -0.04 7.59 7.41 1yaxA1 TRP 65 HZ2 0.02 0.00 -0.07 -0.04 7.44 7.35 1yaxA1 TRP 65 HZ3 0.03 0.00 -0.17 -0.04 7.13 6.94 1yaxA1 TRP 65 HH2 0.02 0.04 -0.16 -0.04 7.19 7.05 1yaxA1 GLU 66 H -0.30 0.69 0.20 -0.55 8.60 8.64 1yaxA1 GLU 66 HA -0.21 0.08 0.80 -0.75 4.29 4.21 1yaxA1 ASN 67 H -0.20 0.14 0.12 -0.55 8.53 8.05 1yaxA1 ASN 67 HA -0.16 0.01 0.31 -0.75 4.76 4.16 1yaxA1 ASN 67 HB2 -0.17 0.20 -0.02 -0.04 2.88 2.85 1yaxA1 ASN 67 HB3 -0.13 0.01 0.16 -0.04 2.79 2.80 1yaxA1 ASN 67 HD21 -0.06 -0.01 -0.05 -0.04 7.03 6.86 1yaxA1 ASN 67 HD22 -0.08 0.06 -0.09 -0.04 7.74 7.58 1yaxA1 ASN 68 H -0.53 0.02 -0.20 -0.55 8.53 7.27 1yaxA1 ASN 68 HA -1.16 -0.02 0.19 -0.75 4.76 3.02 1yaxA1 ASN 68 HB2 -0.14 0.03 -0.24 -0.04 2.88 2.49 1yaxA1 ASN 68 HB3 -0.08 0.02 0.20 -0.04 2.79 2.89 1yaxA1 ASN 68 HD21 0.11 0.01 -0.02 -0.04 7.03 7.08 1yaxA1 ASN 68 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.60 1yaxA1 LYS 69 H -1.44 0.10 -0.27 -0.55 8.42 6.26 1yaxA1 LYS 69 HA -0.32 0.02 0.55 -0.75 4.32 3.83 1yaxA1 LYS 69 HB2 -0.20 0.13 -0.07 -0.04 1.87 1.69 1yaxA1 LYS 69 HB3 -0.26 0.14 -0.11 -0.04 1.79 1.51 1yaxA1 LYS 69 HG2 -0.06 -0.03 -0.26 -0.04 1.46 1.06 1yaxA1 LYS 69 HG3 -0.02 0.00 0.07 -0.04 1.46 1.47 1yaxA1 LYS 69 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.64 1yaxA1 LYS 69 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 1yaxA1 LYS 69 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 1yaxA1 LYS 69 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.89 1yaxA1 ILE 70 H 0.12 0.17 0.15 -0.55 8.25 8.14 1yaxA1 ILE 70 HA 0.17 0.32 1.02 -0.75 4.18 4.93 1yaxA1 ILE 70 HB 0.44 -0.08 0.00 -0.04 1.89 2.21 1yaxA1 ILE 70 HG12 0.11 0.21 0.11 -0.04 1.49 1.88 1yaxA1 ILE 70 HG13 0.10 -0.06 -0.08 -0.04 1.21 1.14 1yaxA1 ILE 70 HG23 0.27 -0.01 -0.13 -0.04 0.93 1.01 1yaxA1 ILE 70 HD13 -0.24 -0.03 -0.26 -0.04 0.88 0.31 1yaxA1 SER 71 H -0.01 0.52 0.38 -0.55 8.46 8.81 1yaxA1 SER 71 HA 0.08 0.13 0.51 -0.75 4.49 4.46 1yaxA1 SER 71 HB2 0.05 -0.01 0.10 -0.04 3.95 4.04 1yaxA1 SER 71 HB3 0.04 0.04 -0.01 -0.04 3.93 3.95 1yaxA1 VAL 72 H -0.05 0.20 0.13 -0.55 8.24 7.98 1yaxA1 VAL 72 HA -0.28 0.36 0.89 -0.75 4.13 4.35 1yaxA1 VAL 72 HB -0.42 -0.06 -0.00 -0.04 2.12 1.60 1yaxA1 VAL 72 HG13 -0.32 0.04 -0.17 -0.04 0.97 0.48 1yaxA1 VAL 72 HG23 -1.51 -0.01 -0.28 -0.04 0.95 -0.89 1yaxA1 GLU 73 H -0.17 0.66 0.25 -0.55 8.60 8.80 1yaxA1 GLU 73 HA -0.05 0.01 0.68 -0.75 4.29 4.17 1yaxA1 GLU 73 HB2 -0.08 -0.00 0.07 -0.04 2.09 2.03 1yaxA1 GLU 73 HB3 -0.12 0.05 0.15 -0.04 1.99 2.03 1yaxA1 GLU 73 HG2 -0.08 -0.04 -0.57 -0.04 2.34 1.62 1yaxA1 GLU 73 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.19 1yaxA1 LEU 74 H -0.03 0.12 0.14 -0.55 8.37 8.06 1yaxA1 LEU 74 HA -0.06 0.17 0.76 -0.75 4.35 4.46 1yaxA1 LEU 74 HB2 0.02 0.01 0.10 -0.04 1.64 1.73 1yaxA1 LEU 74 HB3 -0.00 -0.06 0.17 -0.04 1.64 1.70 1yaxA1 LEU 74 HG -0.01 0.07 -0.24 -0.04 1.64 1.41 1yaxA1 LEU 74 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1yaxA1 LEU 74 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 1yaxA1 PRO 75 HA -0.05 0.02 0.46 -0.51 4.44 4.35 1yaxA1 PRO 75 HB2 -0.06 0.14 -0.02 -0.04 2.28 2.30 1yaxA1 PRO 75 HB3 -0.09 0.02 0.02 -0.04 2.02 1.93 1yaxA1 PRO 75 HG2 -0.07 -0.00 0.03 -0.04 2.03 1.94 1yaxA1 PRO 75 HG3 -0.13 0.04 0.03 -0.04 2.03 1.93 1yaxA1 PRO 75 HD2 -0.09 0.03 0.18 -0.04 3.68 3.76 1yaxA1 PRO 75 HD3 -0.16 0.35 0.17 -0.04 3.65 3.96 1yaxA1 GLU 76 H -0.03 0.07 0.14 -0.55 8.60 8.23 1yaxA1 GLU 76 HA -0.02 0.06 0.54 -0.75 4.29 4.12 1yaxA1 GLU 76 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1yaxA1 GLU 76 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 1yaxA1 GLU 76 HG2 -0.01 0.00 0.08 -0.04 2.34 2.37 1yaxA1 GLU 76 HG3 -0.02 0.03 0.09 -0.04 2.34 2.39 1yaxA1 ASN 77 H -0.01 0.11 0.11 -0.55 8.53 8.20 1yaxA1 ASN 77 HA -0.01 0.02 0.27 -0.75 4.76 4.28 1yaxA1 ASN 77 HB2 -0.01 0.10 -0.31 -0.04 2.88 2.62 1yaxA1 ASN 77 HB3 -0.01 -0.00 0.11 -0.04 2.79 2.85 1yaxA1 ASN 77 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 1yaxA1 ASN 77 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.61 1yaxA1 LEU 78 H -0.01 0.13 -0.32 -0.55 8.37 7.62 1yaxA1 LEU 78 HA -0.01 0.06 0.76 -0.75 4.35 4.41 1yaxA1 LEU 78 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 1yaxA1 LEU 78 HB3 -0.02 0.20 -0.02 -0.04 1.64 1.76 1yaxA1 LEU 78 HG -0.00 -0.05 -0.01 -0.04 1.64 1.54 1yaxA1 LEU 78 HD13 0.01 -0.07 -0.24 -0.04 0.93 0.59 1yaxA1 LEU 78 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 1yaxA1 ASP 79 H 0.00 0.14 0.15 -0.55 8.40 8.14 1yaxA1 ASP 79 HA 0.01 0.06 -0.06 -0.75 4.63 3.89 1yaxA1 MET 80 H 0.02 0.16 0.00 -0.55 8.47 8.10 1yaxA1 MET 80 HA 0.03 0.16 0.63 -0.75 4.52 4.58 1yaxA1 MET 80 HB2 0.04 0.03 0.01 -0.04 2.15 2.18 1yaxA1 MET 80 HB3 0.03 0.05 -0.07 -0.04 2.03 2.00 1yaxA1 MET 80 HG2 0.03 0.01 -0.10 -0.04 2.63 2.53 1yaxA1 MET 80 HG3 0.03 -0.09 -0.04 -0.04 2.56 2.42 1yaxA1 MET 80 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 1yaxA1 GLN 81 H 0.04 0.14 0.08 -0.55 8.47 8.18 1yaxA1 GLN 81 HA 0.04 0.12 0.81 -0.75 4.36 4.59 1yaxA1 GLN 81 HB2 0.04 -0.06 0.15 -0.04 2.15 2.24 1yaxA1 GLN 81 HB3 0.04 0.06 0.04 -0.04 2.02 2.12 1yaxA1 GLN 81 HG2 0.04 0.02 -0.02 -0.04 2.40 2.40 1yaxA1 GLN 81 HG3 0.04 -0.03 0.02 -0.04 2.39 2.39 1yaxA1 GLN 81 HE21 0.09 0.03 0.03 -0.04 6.97 7.08 1yaxA1 GLN 81 HE22 0.06 -0.04 0.02 -0.04 7.69 7.69 1yaxA1 SER 82 H 0.05 0.17 0.13 -0.55 8.46 8.26 1yaxA1 SER 82 HA 0.05 0.06 0.37 -0.75 4.49 4.21 1yaxA1 SER 82 HB2 0.07 0.03 0.09 -0.04 3.95 4.10 1yaxA1 SER 82 HB3 0.10 0.00 0.07 -0.04 3.93 4.06 1yaxA1 PRO 83 HA -0.03 0.17 0.64 -0.51 4.44 4.70 1yaxA1 PRO 83 HB2 -0.01 -0.10 0.22 -0.04 2.28 2.36 1yaxA1 PRO 83 HB3 -0.06 0.04 0.12 -0.04 2.02 2.08 1yaxA1 PRO 83 HG2 0.04 -0.02 0.12 -0.04 2.03 2.13 1yaxA1 PRO 83 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 1yaxA1 PRO 83 HD2 0.04 0.08 0.04 -0.04 3.68 3.80 1yaxA1 PRO 83 HD3 0.04 0.13 0.18 -0.04 3.65 3.96 1yaxA1 THR 84 H 0.03 0.63 -0.11 -0.55 8.28 8.28 1yaxA1 THR 84 HA 0.04 0.21 0.81 -0.75 4.39 4.70 1yaxA1 THR 84 HB 0.04 -0.00 -0.13 -0.04 4.32 4.19 1yaxA1 THR 84 HG23 0.06 -0.02 -0.36 -0.04 1.22 0.86 1yaxA1 MET 85 H 0.01 0.53 0.27 -0.55 8.47 8.73 1yaxA1 MET 85 HA -0.02 0.14 0.85 -0.75 4.52 4.74 1yaxA1 MET 85 HB2 -0.05 0.05 -0.08 -0.04 2.15 2.04 1yaxA1 MET 85 HB3 -0.07 -0.05 0.10 -0.04 2.03 1.97 1yaxA1 MET 85 HG2 -0.06 0.04 0.07 -0.04 2.63 2.63 1yaxA1 MET 85 HG3 -0.11 0.01 -0.02 -0.04 2.56 2.41 1yaxA1 MET 85 HE3 -0.18 0.05 0.01 -0.04 2.10 1.94 1yaxA1 THR 86 H -0.09 0.16 0.17 -0.55 8.28 7.97 1yaxA1 THR 86 HA -0.10 0.34 1.12 -0.75 4.39 5.00 1yaxA1 THR 86 HB -0.75 -0.04 0.08 -0.04 4.32 3.57 1yaxA1 THR 86 HG23 -0.47 0.01 -0.18 -0.04 1.22 0.54 1yaxA1 LEU 87 H 0.00 0.81 0.47 -0.55 8.37 9.11 1yaxA1 LEU 87 HA -0.01 0.17 1.00 -0.75 4.35 4.76 1yaxA1 LEU 87 HB2 0.18 -0.02 0.15 -0.04 1.64 1.91 1yaxA1 LEU 87 HB3 -0.24 0.04 0.09 -0.04 1.64 1.49 1yaxA1 LEU 87 HG 0.04 0.03 -0.01 -0.04 1.64 1.65 1yaxA1 LEU 87 HD13 -0.13 0.00 0.03 -0.04 0.93 0.79 1yaxA1 LEU 87 HD23 -0.00 -0.04 -0.21 -0.04 0.89 0.60 1yaxA1 ILE 88 H -0.03 0.67 0.39 -0.55 8.25 8.73 1yaxA1 ILE 88 HA 0.11 0.25 0.96 -0.75 4.18 4.74 1yaxA1 ILE 88 HB 0.20 -0.09 0.10 -0.04 1.89 2.06 1yaxA1 ILE 88 HG12 0.03 0.08 -0.17 -0.04 1.49 1.39 1yaxA1 ILE 88 HG13 0.10 -0.09 -0.51 -0.04 1.21 0.67 1yaxA1 ILE 88 HG23 0.08 0.00 -0.15 -0.04 0.93 0.82 1yaxA1 ILE 88 HD13 -0.18 0.01 -0.18 -0.04 0.88 0.48 1yaxA1 TYR 89 H 0.26 0.73 0.35 -0.55 8.29 9.08 1yaxA1 TYR 89 HA 0.07 0.18 1.05 -0.75 4.56 5.10 1yaxA1 TYR 89 HB2 0.04 0.04 0.04 -0.04 3.06 3.14 1yaxA1 TYR 89 HB3 0.03 -0.01 -0.06 -0.04 2.98 2.90 1yaxA1 TYR 89 HD2 0.03 0.13 -0.38 -0.04 7.15 6.90 1yaxA1 TYR 89 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.71 1yaxA1 ASP 90 H 0.15 0.36 0.20 -0.55 8.40 8.57 1yaxA1 ASP 90 HA 0.04 0.37 0.88 -0.75 4.63 5.16 1yaxA1 ASP 90 HB2 0.01 -0.04 0.20 -0.04 2.71 2.83 1yaxA1 ASP 90 HB3 0.07 0.08 0.08 -0.04 2.70 2.90 1yaxA1 GLU 91 H -0.00 0.17 0.16 -0.55 8.60 8.38 1yaxA1 GLU 91 HA 0.02 0.16 0.26 -0.75 4.29 3.97 1yaxA1 THR 92 H 0.04 -0.03 -0.34 -0.55 8.28 7.40 1yaxA1 THR 92 HA 0.02 0.15 0.50 -0.75 4.39 4.31 1yaxA1 THR 92 HB 0.05 -0.11 0.05 -0.04 4.32 4.27 1yaxA1 THR 92 HG23 0.03 0.01 -0.10 -0.04 1.22 1.13 1yaxA1 GLY 93 H 0.08 0.36 -0.25 -0.55 8.43 8.07 1yaxA1 GLY 93 HA2 0.03 0.08 0.22 -0.51 4.01 3.83 1yaxA1 GLY 93 HA3 0.02 0.18 0.76 -0.51 4.01 4.46 1yaxA1 LYS 94 H 0.10 -0.06 -0.12 -0.55 8.42 7.79 1yaxA1 LYS 94 HA 0.10 0.10 0.58 -0.75 4.32 4.35 1yaxA1 LYS 94 HB2 0.07 -0.02 0.03 -0.04 1.87 1.91 1yaxA1 LYS 94 HB3 0.09 -0.09 0.03 -0.04 1.79 1.77 1yaxA1 LYS 94 HG2 0.05 0.25 -0.14 -0.04 1.46 1.58 1yaxA1 LYS 94 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 1yaxA1 LYS 94 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 1yaxA1 LYS 94 HD3 0.06 -0.07 -0.02 -0.04 1.68 1.61 1yaxA1 LYS 94 HE2 0.07 0.14 -0.10 -0.04 2.99 3.05 1yaxA1 LYS 94 HE3 0.06 0.02 -0.00 -0.04 2.99 3.02 1yaxA1 LEU 95 H 0.05 0.14 0.17 -0.55 8.37 8.19 1yaxA1 LEU 95 HA -0.44 0.12 0.64 -0.75 4.35 3.92 1yaxA1 LEU 95 HB2 -0.10 0.05 0.14 -0.04 1.64 1.69 1yaxA1 LEU 95 HB3 -0.09 -0.02 0.12 -0.04 1.64 1.61 1yaxA1 LEU 95 HG -0.21 -0.04 -0.20 -0.04 1.64 1.15 1yaxA1 LEU 95 HD13 -0.65 0.04 0.02 -0.04 0.93 0.30 1yaxA1 LEU 95 HD23 -0.13 -0.00 -0.04 -0.04 0.89 0.68 1yaxA1 LEU 96 H -0.10 0.68 0.47 -0.55 8.37 8.88 1yaxA1 LEU 96 HA 0.08 0.14 0.83 -0.75 4.35 4.65 1yaxA1 LEU 96 HB2 0.13 0.08 -0.08 -0.04 1.64 1.73 1yaxA1 LEU 96 HB3 0.22 -0.05 -0.04 -0.04 1.64 1.73 1yaxA1 LEU 96 HG 0.11 0.01 -0.10 -0.04 1.64 1.62 1yaxA1 LEU 96 HD13 0.20 -0.01 -0.18 -0.04 0.93 0.89 1yaxA1 LEU 96 HD23 0.19 0.00 -0.07 -0.04 0.89 0.97 1yaxA1 TRP 97 H 0.05 0.32 0.27 -0.55 7.97 8.06 1yaxA1 TRP 97 HA -0.05 0.13 0.62 -0.75 4.62 4.57 1yaxA1 TRP 97 HB2 0.01 0.05 -0.32 -0.04 3.23 2.93 1yaxA1 TRP 97 HB3 -0.04 -0.08 -0.04 -0.04 3.23 3.03 1yaxA1 TRP 97 HD1 0.01 0.22 -0.01 -0.04 7.22 7.41 1yaxA1 TRP 97 HE1 0.02 -0.03 0.01 -0.04 10.20 10.16 1yaxA1 TRP 97 HE3 -0.11 -0.08 -0.48 -0.04 7.59 6.89 1yaxA1 TRP 97 HZ2 0.07 0.01 -0.04 -0.04 7.44 7.44 1yaxA1 TRP 97 HZ3 -0.18 -0.05 -0.13 -0.04 7.13 6.73 1yaxA1 TRP 97 HH2 0.18 -0.00 -0.06 -0.04 7.19 7.27 1yaxA1 THR 98 H -0.76 0.31 0.12 -0.55 8.28 7.40 1yaxA1 THR 98 HA -0.17 0.19 1.00 -0.75 4.39 4.66 1yaxA1 THR 98 HB -0.22 0.01 -0.12 -0.04 4.32 3.95 1yaxA1 THR 98 HG23 -0.29 -0.01 -0.12 -0.04 1.22 0.77 1yaxA1 GLN 99 H -0.19 0.45 0.28 -0.55 8.47 8.47 1yaxA1 GLN 99 HA -0.64 0.09 0.35 -0.75 4.36 3.40 1yaxA1 GLN 99 HB2 0.15 0.07 0.21 -0.04 2.15 2.54 1yaxA1 GLN 99 HB3 -0.05 -0.09 0.22 -0.04 2.02 2.06 1yaxA1 GLN 99 HG2 0.04 0.02 -0.06 -0.04 2.40 2.35 1yaxA1 GLN 99 HG3 0.27 0.02 0.09 -0.04 2.39 2.74 1yaxA1 GLN 99 HE21 0.22 0.03 0.04 -0.04 6.97 7.22 1yaxA1 GLN 99 HE22 0.21 -0.01 0.04 -0.04 7.69 7.89 1yaxA1 ARG 100 H -0.19 0.14 0.02 -0.55 8.46 7.88 1yaxA1 ARG 100 HA -0.15 0.17 0.65 -0.75 4.34 4.26 1yaxA1 ARG 100 HB2 -0.11 -0.06 0.01 -0.04 1.90 1.70 1yaxA1 ARG 100 HB3 -0.09 0.03 -0.08 -0.04 1.80 1.61 1yaxA1 ARG 100 HG2 -0.06 0.10 0.04 -0.04 1.67 1.71 1yaxA1 ARG 100 HG3 -0.05 -0.06 -0.29 -0.04 1.67 1.24 1yaxA1 ARG 100 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1yaxA1 ARG 100 HD3 -0.03 0.04 -0.05 -0.04 3.22 3.13 1yaxA1 ASN 101 H -0.12 0.20 0.02 -0.55 8.53 8.09 1yaxA1 ASN 101 HA -0.15 0.11 0.46 -0.75 4.76 4.43 1yaxA1 ASN 101 HB2 -0.12 0.04 0.07 -0.04 2.88 2.83 1yaxA1 ASN 101 HB3 -0.08 0.01 0.22 -0.04 2.79 2.89 1yaxA1 ASN 101 HD21 -0.09 0.00 -0.08 -0.04 7.03 6.83 1yaxA1 ASN 101 HD22 -0.13 0.02 -0.07 -0.04 7.74 7.52 1yaxA1 ILE 102 H -0.19 0.45 0.03 -0.55 8.25 7.99 1yaxA1 ILE 102 HA -0.13 0.23 0.83 -0.75 4.18 4.37 1yaxA1 ILE 102 HB -0.49 -0.10 0.17 -0.04 1.89 1.42 1yaxA1 ILE 102 HG12 -0.20 0.09 -0.13 -0.04 1.49 1.20 1yaxA1 ILE 102 HG13 -0.26 0.03 -0.08 -0.04 1.21 0.86 1yaxA1 ILE 102 HG23 -0.69 -0.04 -0.04 -0.04 0.93 0.13 1yaxA1 ILE 102 HD13 -0.07 0.03 -0.32 -0.04 0.88 0.48 1yaxA1 PRO 103 HA -0.08 0.10 0.38 -0.51 4.44 4.33 1yaxA1 PRO 103 HB2 0.03 0.05 -0.04 -0.04 2.28 2.28 1yaxA1 PRO 103 HB3 -0.02 0.06 0.05 -0.04 2.02 2.08 1yaxA1 PRO 103 HG2 0.09 -0.01 0.07 -0.04 2.03 2.14 1yaxA1 PRO 103 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 1yaxA1 PRO 103 HD2 0.02 0.09 0.23 -0.04 3.68 3.97 1yaxA1 PRO 103 HD3 -0.04 0.35 -0.02 -0.04 3.65 3.90 1yaxA1 TRP 104 H 0.06 0.12 -0.19 -0.55 7.97 7.41 1yaxA1 TRP 104 HA -0.02 0.14 0.42 -0.75 4.62 4.42 1yaxA1 TRP 104 HB2 -0.01 0.04 0.02 -0.04 3.23 3.24 1yaxA1 TRP 104 HB3 -0.01 0.02 0.05 -0.04 3.23 3.24 1yaxA1 TRP 104 HD1 -0.02 0.02 0.01 -0.04 7.22 7.20 1yaxA1 TRP 104 HE1 -0.03 0.11 0.01 -0.04 10.20 10.25 1yaxA1 TRP 104 HE3 -0.00 0.01 -0.42 -0.04 7.59 7.13 1yaxA1 TRP 104 HZ2 -0.09 0.20 -0.13 -0.04 7.44 7.37 1yaxA1 TRP 104 HZ3 0.02 0.04 -0.15 -0.04 7.13 7.00 1yaxA1 TRP 104 HH2 -0.13 0.03 -0.17 -0.04 7.19 6.88 1yaxA1 LEU 105 H -1.12 0.10 -0.25 -0.55 8.37 6.55 1yaxA1 LEU 105 HA -0.70 0.09 0.40 -0.75 4.35 3.38 1yaxA1 LEU 105 HB2 -2.03 -0.01 0.01 -0.04 1.64 -0.43 1yaxA1 LEU 105 HB3 -0.80 0.07 0.07 -0.04 1.64 0.93 1yaxA1 LEU 105 HG -0.31 0.03 -0.32 -0.04 1.64 1.00 1yaxA1 LEU 105 HD13 -0.36 -0.00 -0.08 -0.04 0.93 0.45 1yaxA1 LEU 105 HD23 -0.34 0.01 -0.08 -0.04 0.89 0.44 1yaxA1 ILE 106 H -0.28 0.40 -0.08 -0.55 8.25 7.74 1yaxA1 ILE 106 HA -0.06 0.04 0.44 -0.75 4.18 3.84 1yaxA1 ILE 106 HB -0.11 0.06 0.09 -0.04 1.89 1.89 1yaxA1 ILE 106 HG12 -0.10 -0.01 0.03 -0.04 1.49 1.37 1yaxA1 ILE 106 HG13 -0.17 -0.04 0.06 -0.04 1.21 1.02 1yaxA1 ILE 106 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.73 1yaxA1 ILE 106 HD13 -0.14 -0.00 -0.09 -0.04 0.88 0.61 1yaxA1 LYS 107 H -0.05 0.24 -0.41 -0.55 8.42 7.64 1yaxA1 LYS 107 HA -0.04 0.11 0.54 -0.75 4.32 4.18 1yaxA1 SER 108 H -0.00 0.21 -0.27 -0.55 8.46 7.86 1yaxA1 SER 108 HA -0.01 0.01 0.48 -0.75 4.49 4.21 1yaxA1 SER 108 HB2 0.06 0.15 0.04 -0.04 3.95 4.16 1yaxA1 SER 108 HB3 0.17 -0.10 0.04 -0.04 3.93 4.00 1yaxA1 ILE 109 H -0.08 0.29 -0.54 -0.55 8.25 7.37 1yaxA1 ILE 109 HA -0.27 -0.05 0.54 -0.75 4.18 3.64 1yaxA1 ILE 109 HB 0.02 0.19 0.10 -0.04 1.89 2.16 1yaxA1 ILE 109 HG12 0.27 -0.05 -0.13 -0.04 1.49 1.54 1yaxA1 ILE 109 HG13 0.13 -0.02 -0.19 -0.04 1.21 1.09 1yaxA1 ILE 109 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.65 1yaxA1 ILE 109 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 1yaxA1 GLN 110 H -1.70 0.08 0.14 -0.55 8.47 6.44 1yaxA1 GLN 110 HA -0.48 0.24 0.44 -0.75 4.36 3.80 1yaxA1 GLN 110 HB2 -2.22 -0.06 0.14 -0.04 2.15 -0.03 1yaxA1 GLN 110 HB3 -0.66 -0.13 0.05 -0.04 2.02 1.23 1yaxA1 GLN 110 HG2 -0.45 0.05 0.00 -0.04 2.40 1.96 1yaxA1 GLN 110 HG3 -0.93 0.21 0.01 -0.04 2.39 1.63 1yaxA1 GLN 110 HE21 -0.08 -0.01 0.02 -0.04 6.97 6.86 1yaxA1 GLN 110 HE22 -0.22 -0.02 0.03 -0.04 7.69 7.44 1yaxA1 PRO 111 HA -0.16 0.13 0.45 -0.51 4.44 4.35 1yaxA1 PRO 111 HB2 -0.10 -0.03 0.02 -0.04 2.28 2.13 1yaxA1 PRO 111 HB3 -0.08 0.08 0.08 -0.04 2.02 2.06 1yaxA1 PRO 111 HG2 -0.10 0.01 0.09 -0.04 2.03 2.00 1yaxA1 PRO 111 HG3 -0.10 0.11 0.11 -0.04 2.03 2.10 1yaxA1 PRO 111 HD2 -0.23 0.03 0.23 -0.04 3.68 3.68 1yaxA1 PRO 111 HD3 -0.21 0.35 0.25 -0.04 3.65 4.01 1yaxA1 GLU 112 H -0.17 0.11 -0.22 -0.55 8.60 7.78 1yaxA1 GLU 112 HA -0.00 0.10 0.36 -0.75 4.29 3.99 1yaxA1 TRP 113 H -0.09 0.25 -0.39 -0.55 7.97 7.18 1yaxA1 TRP 113 HA -0.15 0.03 0.33 -0.75 4.62 4.08 1yaxA1 TRP 113 HB2 -0.26 0.23 0.03 -0.04 3.23 3.19 1yaxA1 TRP 113 HB3 -0.35 -0.01 -0.10 -0.04 3.23 2.73 1yaxA1 TRP 113 HD1 -0.25 -0.04 -0.16 -0.04 7.22 6.74 1yaxA1 TRP 113 HE1 -0.09 0.00 0.00 -0.04 10.20 10.08 1yaxA1 TRP 113 HE3 -0.18 0.05 -0.07 -0.04 7.59 7.34 1yaxA1 TRP 113 HZ2 0.02 0.01 0.08 -0.04 7.44 7.50 1yaxA1 TRP 113 HZ3 -0.01 0.00 -0.16 -0.04 7.13 6.92 1yaxA1 TRP 113 HH2 0.05 0.07 -0.10 -0.04 7.19 7.17 1yaxA1 LEU 114 H -0.01 0.33 -0.36 -0.55 8.37 7.78 1yaxA1 LEU 114 HA -0.04 0.03 0.15 -0.75 4.35 3.73 1yaxA1 LEU 114 HB2 -0.14 0.20 0.06 -0.04 1.64 1.72 1yaxA1 LEU 114 HB3 -0.12 -0.00 -0.08 -0.04 1.64 1.39 1yaxA1 LEU 114 HG -0.47 -0.03 -0.09 -0.04 1.64 1.00 1yaxA1 LEU 114 HD13 -0.35 -0.00 -0.20 -0.04 0.93 0.33 1yaxA1 LEU 114 HD23 -0.68 -0.01 -0.08 -0.04 0.89 0.08 1yaxA1 LYS 115 H 0.03 0.28 -0.61 -0.55 8.42 7.57 1yaxA1 LYS 115 HA -0.01 0.11 0.52 -0.75 4.32 4.19 1yaxA1 THR 116 H 0.03 0.45 -0.19 -0.55 8.28 8.03 1yaxA1 THR 116 HA -0.01 0.08 0.59 -0.75 4.39 4.30 1yaxA1 THR 116 HB 0.03 -0.03 -0.29 -0.04 4.32 3.99 1yaxA1 THR 116 HG23 0.04 0.03 -0.32 -0.04 1.22 0.93 1yaxA1 ASN 117 H -0.03 0.09 0.11 -0.55 8.53 8.15 1yaxA1 ASN 117 HA -0.09 0.24 0.75 -0.75 4.76 4.90 1yaxA1 ASN 117 HB2 -0.04 -0.05 0.24 -0.04 2.88 2.98 1yaxA1 ASN 117 HB3 -0.07 0.04 0.13 -0.04 2.79 2.86 1yaxA1 ASN 117 HD21 -0.13 0.07 0.11 -0.04 7.03 7.05 1yaxA1 ASN 117 HD22 -0.07 -0.01 0.10 -0.04 7.74 7.72 1yaxA1 GLY 118 H -0.16 0.35 0.32 -0.55 8.43 8.40 1yaxA1 GLY 118 HA2 -0.07 0.07 0.50 -0.51 4.01 4.00 1yaxA1 GLY 118 HA3 -0.15 0.04 0.34 -0.51 4.01 3.74 1yaxA1 PHE 119 H -0.19 0.22 0.24 -0.55 8.34 8.05 1yaxA1 PHE 119 HA -0.19 0.31 1.14 -0.75 4.62 5.13 1yaxA1 PHE 119 HB2 -0.16 -0.02 0.14 -0.04 3.15 3.06 1yaxA1 PHE 119 HB3 -0.13 -0.01 0.08 -0.04 3.06 2.97 1yaxA1 PHE 119 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.12 1yaxA1 PHE 119 HE2 0.12 -0.02 -0.07 -0.04 7.38 7.37 1yaxA1 PHE 119 HZ 0.18 -0.00 -0.01 -0.04 7.32 7.44 1yaxA1 HIS 120 H -0.12 0.61 0.43 -0.55 8.41 8.78 1yaxA1 HIS 120 HA -0.29 0.14 0.78 -0.75 4.63 4.51 1yaxA1 HIS 120 HB2 -1.35 0.01 -0.04 -0.04 3.26 1.84 1yaxA1 HIS 120 HB3 -1.32 -0.02 0.15 -0.04 3.20 1.97 1yaxA1 HIS 120 HD2 -0.55 -0.02 0.02 -0.04 6.97 6.37 1yaxA1 HIS 120 HE1 -0.29 0.11 -0.16 -0.04 7.75 7.37 1yaxA1 GLU 121 H -0.02 0.27 0.23 -0.55 8.60 8.54 1yaxA1 GLU 121 HA 0.09 0.34 0.92 -0.75 4.29 4.89 1yaxA1 GLU 121 HB2 0.08 -0.02 -0.01 -0.04 2.09 2.10 1yaxA1 GLU 121 HB3 0.10 -0.03 -0.09 -0.04 1.99 1.92 1yaxA1 GLU 121 HG2 0.05 0.02 -0.13 -0.04 2.34 2.23 1yaxA1 GLU 121 HG3 0.01 -0.06 -0.50 -0.04 2.34 1.74 1yaxA1 ILE 122 H 0.23 0.57 0.28 -0.55 8.25 8.79 1yaxA1 ILE 122 HA 0.31 0.18 0.98 -0.75 4.18 4.90 1yaxA1 ILE 122 HB 0.33 -0.07 0.09 -0.04 1.89 2.21 1yaxA1 ILE 122 HG12 0.47 0.14 -0.13 -0.04 1.49 1.92 1yaxA1 ILE 122 HG13 0.39 -0.10 -0.34 -0.04 1.21 1.12 1yaxA1 ILE 122 HG23 0.35 0.03 -0.12 -0.04 0.93 1.14 1yaxA1 ILE 122 HD13 0.23 -0.00 -0.16 -0.04 0.88 0.91 1yaxA1 GLU 123 H 0.18 0.20 0.15 -0.55 8.60 8.58 1yaxA1 GLU 123 HA 0.13 0.21 0.90 -0.75 4.29 4.77 1yaxA1 GLU 123 HB2 0.10 -0.03 0.08 -0.04 2.09 2.20 1yaxA1 GLU 123 HB3 0.08 0.01 0.07 -0.04 1.99 2.11 1yaxA1 GLU 123 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 1yaxA1 GLU 123 HG3 0.06 -0.02 -0.05 -0.04 2.34 2.29 1yaxA1 THR 124 H 0.08 0.65 0.39 -0.55 8.28 8.86 1yaxA1 THR 124 HA -0.06 0.13 0.66 -0.75 4.39 4.36 1yaxA1 THR 124 HB 0.08 0.07 -0.44 -0.04 4.32 3.99 1yaxA1 THR 124 HG23 0.13 0.07 -0.16 -0.04 1.22 1.22 1yaxA1 ASN 125 H -0.20 0.08 0.18 -0.55 8.53 8.04 1yaxA1 ASN 125 HA -0.03 0.38 1.02 -0.75 4.76 5.38 1yaxA1 ASN 125 HB2 -0.06 0.04 0.21 -0.04 2.88 3.03 1yaxA1 ASN 125 HB3 -0.07 0.10 0.02 -0.04 2.79 2.80 1yaxA1 ASN 125 HD21 -0.21 0.03 0.01 -0.04 7.03 6.82 1yaxA1 ASN 125 HD22 -0.14 0.08 0.01 -0.04 7.74 7.65 1yaxA1 VAL 126 H -0.03 0.37 0.20 -0.55 8.24 8.24 1yaxA1 VAL 126 HA 0.02 0.06 0.34 -0.75 4.13 3.80 1yaxA1 ASP 127 H -0.05 0.14 -0.03 -0.55 8.40 7.91 1yaxA1 ASP 127 HA -0.02 0.14 0.53 -0.75 4.63 4.53 1yaxA1 ASP 127 HB2 -0.08 -0.03 0.06 -0.04 2.71 2.62 1yaxA1 ASP 127 HB3 -0.05 0.05 0.02 -0.04 2.70 2.68 1yaxA1 ALA 128 H -0.17 0.11 -0.34 -0.55 8.40 7.45 1yaxA1 ALA 128 HA -0.21 0.11 0.52 -0.75 4.34 4.01 1yaxA1 ALA 128 HB3 -0.98 0.02 0.05 -0.04 1.41 0.46 1yaxA1 THR 129 H 0.01 0.35 -0.08 -0.55 8.28 8.01 1yaxA1 THR 129 HA 0.20 0.09 0.53 -0.75 4.39 4.45 1yaxA1 THR 129 HB 0.12 0.08 0.07 -0.04 4.32 4.54 1yaxA1 THR 129 HG23 0.32 0.01 -0.08 -0.04 1.22 1.43 1yaxA1 SER 130 H 0.06 0.38 -0.24 -0.55 8.46 8.11 1yaxA1 SER 130 HA 0.09 0.02 0.40 -0.75 4.49 4.24 1yaxA1 SER 130 HB2 0.05 -0.02 0.04 -0.04 3.95 3.98 1yaxA1 SER 130 HB3 0.05 0.03 0.09 -0.04 3.93 4.06 1yaxA1 THR 131 H 0.10 0.20 -0.36 -0.55 8.28 7.67 1yaxA1 THR 131 HA 0.10 0.03 0.50 -0.75 4.39 4.27 1yaxA1 THR 131 HB 0.32 0.29 0.16 -0.04 4.32 5.05 1yaxA1 THR 131 HG23 0.32 -0.04 -0.15 -0.04 1.22 1.32 1yaxA1 LEU 132 H 0.16 0.30 -0.39 -0.55 8.37 7.89 1yaxA1 LEU 132 HA 0.03 0.00 0.27 -0.75 4.35 3.90 1yaxA1 LEU 132 HB2 0.08 0.21 0.07 -0.04 1.64 1.95 1yaxA1 LEU 132 HB3 -0.01 -0.09 0.03 -0.04 1.64 1.53 1yaxA1 LEU 132 HG 0.31 0.16 0.05 -0.04 1.64 2.12 1yaxA1 LEU 132 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.56 1yaxA1 LEU 132 HD23 -0.18 -0.04 -0.11 -0.04 0.89 0.53 1yaxA1 LEU 133 H 0.07 0.31 -0.41 -0.55 8.37 7.79 1yaxA1 LEU 133 HA -0.01 0.07 0.76 -0.75 4.35 4.41 1yaxA1 LEU 133 HB2 0.08 0.07 -0.01 -0.04 1.64 1.74 1yaxA1 LEU 133 HB3 0.05 -0.11 0.01 -0.04 1.64 1.56 1yaxA1 LEU 133 HG 0.07 0.07 -0.25 -0.04 1.64 1.49 1yaxA1 LEU 133 HD13 0.14 -0.02 -0.14 -0.04 0.93 0.86 1yaxA1 LEU 133 HD23 -0.12 -0.03 -0.19 -0.04 0.89 0.51 1yaxA1 SER 134 H 0.01 0.06 0.14 -0.55 8.46 8.12 1yaxA1 SER 134 HA 0.04 0.16 0.57 -0.75 4.49 4.50 1yaxA1 SER 134 HB2 0.05 0.05 0.17 -0.04 3.95 4.18 1yaxA1 SER 134 HB3 0.07 -0.22 0.02 -0.04 3.93 3.76 1yaxA1 GLU 135 H 0.04 0.17 0.19 -0.55 8.60 8.45 1yaxA1 GLU 135 HA 0.05 0.14 0.36 -0.75 4.29 4.09 1yaxA1 ASP 136 H 0.06 -0.04 -0.47 -0.55 8.40 7.41 1yaxA1 ASP 136 HA 0.04 0.22 0.71 -0.75 4.63 4.85 1yaxA1 HIS 137 H 0.15 0.33 -0.18 -0.55 8.41 8.16 1yaxA1 HIS 137 HA 0.03 0.08 0.59 -0.75 4.63 4.57 1yaxA1 HIS 137 HB2 0.03 -0.02 0.15 -0.04 3.26 3.39 1yaxA1 HIS 137 HB3 0.04 0.07 0.08 -0.04 3.20 3.34 1yaxA1 HIS 137 HD2 0.03 0.07 0.07 -0.04 6.97 7.10 1yaxA1 HIS 137 HE1 0.04 0.08 -0.01 -0.04 7.75 7.81 1yaxA1 SER 138 H -0.61 0.17 0.19 -0.55 8.46 7.66 1yaxA1 SER 138 HA -0.09 0.15 0.21 -0.75 4.49 4.00 1yaxA1 SER 138 HB2 -0.10 0.02 0.13 -0.04 3.95 3.97 1yaxA1 SER 138 HB3 -0.14 0.07 0.14 -0.04 3.93 3.96 1yaxA1 ALA 139 H -0.25 0.09 -0.30 -0.55 8.40 7.40 1yaxA1 ALA 139 HA 0.02 0.13 0.74 -0.75 4.34 4.47 1yaxA1 ALA 139 HB3 0.23 0.04 0.02 -0.04 1.41 1.66 1yaxA1 GLN 140 H 0.09 0.44 -0.19 -0.55 8.47 8.27 1yaxA1 GLN 140 HA 0.07 0.04 0.46 -0.75 4.36 4.18 1yaxA1 GLN 140 HB2 0.05 0.17 0.03 -0.04 2.15 2.36 1yaxA1 GLN 140 HB3 0.05 -0.03 -0.02 -0.04 2.02 1.98 1yaxA1 GLN 140 HG2 0.13 -0.14 -0.02 -0.04 2.40 2.33 1yaxA1 GLN 140 HG3 0.08 0.13 -0.04 -0.04 2.39 2.52 1yaxA1 GLN 140 HE21 0.07 0.32 0.05 -0.04 6.97 7.37 1yaxA1 GLN 140 HE22 0.08 0.02 -0.38 -0.04 7.69 7.37 1yaxA1 GLU 141 H 0.01 0.23 -0.41 -0.55 8.60 7.89 1yaxA1 GLU 141 HA 0.01 0.09 0.55 -0.75 4.29 4.19 1yaxA1 GLU 141 HB2 0.00 0.02 0.05 -0.04 2.09 2.11 1yaxA1 GLU 141 HB3 -0.01 0.12 0.09 -0.04 1.99 2.16 1yaxA1 GLU 141 HG2 -0.00 0.05 -0.14 -0.04 2.34 2.20 1yaxA1 GLU 141 HG3 0.00 -0.06 -0.19 -0.04 2.34 2.04 1yaxA1 LYS 142 H 0.01 0.19 -0.15 -0.55 8.42 7.91 1yaxA1 LYS 142 HA 0.01 0.07 0.58 -0.75 4.32 4.23 1yaxA1 LYS 142 HB2 0.03 0.07 0.23 -0.04 1.87 2.16 1yaxA1 LYS 142 HB3 0.02 0.01 0.02 -0.04 1.79 1.80 1yaxA1 LYS 142 HG2 0.01 -0.00 0.06 -0.04 1.46 1.49 1yaxA1 LYS 142 HG3 0.00 0.02 0.09 -0.04 1.46 1.54 1yaxA1 LYS 142 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1yaxA1 LYS 142 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1yaxA1 LYS 142 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 1yaxA1 LYS 142 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1yaxA1 LEU 143 H 0.04 0.57 -0.18 -0.55 8.37 8.25 1yaxA1 LEU 143 HA 0.03 0.01 0.38 -0.75 4.35 4.02 1yaxA1 LEU 143 HB2 0.04 0.15 0.09 -0.04 1.64 1.88 1yaxA1 LEU 143 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 1yaxA1 LEU 143 HG 0.07 0.12 -0.03 -0.04 1.64 1.75 1yaxA1 LEU 143 HD13 0.09 0.00 -0.16 -0.04 0.93 0.81 1yaxA1 LEU 143 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.84 1yaxA1 LYS 144 H 0.02 0.32 -0.39 -0.55 8.42 7.82 1yaxA1 LYS 144 HA 0.01 0.03 0.55 -0.75 4.32 4.16 1yaxA1 GLU 145 H 0.01 0.46 -0.19 -0.55 8.60 8.33 1yaxA1 GLU 145 HA 0.00 0.03 0.50 -0.75 4.29 4.07 1yaxA1 VAL 146 H 0.01 0.35 -0.25 -0.55 8.24 7.81 1yaxA1 VAL 146 HA 0.00 0.07 0.53 -0.75 4.13 3.97 1yaxA1 VAL 146 HB 0.01 0.06 0.07 -0.04 2.12 2.22 1yaxA1 VAL 146 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1yaxA1 VAL 146 HG23 0.01 0.09 -0.04 -0.04 0.95 0.96 1yaxA1 ARG 147 H 0.01 0.43 -0.28 -0.55 8.46 8.06 1yaxA1 ARG 147 HA -0.00 -0.03 0.24 -0.75 4.34 3.80 1yaxA1 ARG 147 HB2 0.01 0.20 0.21 -0.04 1.90 2.28 1yaxA1 ARG 147 HB3 0.00 0.08 0.05 -0.04 1.80 1.88 1yaxA1 ARG 147 HG2 -0.00 -0.04 0.03 -0.04 1.67 1.62 1yaxA1 ARG 147 HG3 -0.00 -0.08 0.06 -0.04 1.67 1.61 1yaxA1 ARG 147 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 1yaxA1 ARG 147 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1yaxA1 GLU 148 H 0.00 0.30 -0.34 -0.55 8.60 8.01 1yaxA1 GLU 148 HA -0.00 0.06 0.47 -0.75 4.29 4.07 1yaxA1 GLU 148 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.05 1yaxA1 GLU 148 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 1yaxA1 GLU 148 HG2 0.00 0.07 0.14 -0.04 2.34 2.51 1yaxA1 GLU 148 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 1yaxA1 ASP 149 H -0.00 0.35 -0.21 -0.55 8.40 7.99 1yaxA1 ASP 149 HA -0.00 0.02 0.52 -0.75 4.63 4.42 1yaxA1 ASP 149 HB2 -0.00 0.11 0.19 -0.04 2.71 2.97 1yaxA1 ASP 149 HB3 -0.00 -0.06 0.00 -0.04 2.70 2.60 1yaxA1 ASP 150 H -0.00 0.48 -0.40 -0.55 8.40 7.93 1yaxA1 ASP 150 HA -0.00 -0.00 0.43 -0.75 4.63 4.30 1yaxA1 ASP 150 HB2 -0.00 0.23 -0.06 -0.04 2.71 2.83 1yaxA1 ASP 150 HB3 -0.00 -0.03 -0.06 -0.04 2.70 2.57 1yaxA1 ASP 151 H -0.01 0.18 0.12 -0.55 8.40 8.15 1yaxA1 ASP 151 HA -0.01 0.10 0.56 -0.75 4.63 4.53 1yaxA1 ASP 151 HB2 -0.01 -0.09 0.18 -0.04 2.71 2.75 1yaxA1 ASP 151 HB3 -0.01 0.20 0.20 -0.04 2.70 3.05 1yaxA1 ASP 152 H -0.01 0.08 -0.26 -0.55 8.40 7.66 1yaxA1 ASP 152 HA -0.01 0.14 0.76 -0.75 4.63 4.77 1yaxA1 ALA 153 H -0.01 0.22 -0.53 -0.55 8.40 7.54 1yaxA1 ALA 153 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1yaxA1 ALA 153 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1yaxA1 GLU 154 H 0.00 0.13 0.19 -0.55 8.60 8.38 1yaxA1 GLU 154 HA 0.00 0.23 0.91 -0.75 4.29 4.67 1yaxA1 GLU 154 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1yaxA1 GLU 154 HB3 0.01 0.04 0.07 -0.04 1.99 2.06 1yaxA1 GLU 154 HG2 0.01 -0.02 0.13 -0.04 2.34 2.41 1yaxA1 GLU 154 HG3 0.01 -0.05 -0.12 -0.04 2.34 2.14 1yaxA1 MET 155 H 0.02 0.61 0.21 -0.55 8.47 8.76 1yaxA1 MET 155 HA -0.02 0.10 0.84 -0.75 4.52 4.69 1yaxA1 MET 155 HB2 0.11 -0.01 -0.18 -0.04 2.15 2.03 1yaxA1 MET 155 HB3 -0.03 -0.02 -0.06 -0.04 2.03 1.87 1yaxA1 MET 155 HG2 0.02 0.02 -0.58 -0.04 2.63 2.04 1yaxA1 MET 155 HG3 0.05 -0.03 -0.36 -0.04 2.56 2.18 1yaxA1 MET 155 HE3 -0.01 0.02 -0.15 -0.04 2.10 1.92 1yaxA1 THR 156 H -0.09 0.05 0.16 -0.55 8.28 7.85 1yaxA1 THR 156 HA 0.09 0.40 0.99 -0.75 4.39 5.12 1yaxA1 THR 156 HB -0.01 -0.14 0.12 -0.04 4.32 4.25 1yaxA1 THR 156 HG23 0.06 0.02 -0.17 -0.04 1.22 1.09 1yaxA1 HIS 157 H 0.26 0.61 0.30 -0.55 8.41 9.04 1yaxA1 HIS 157 HA 0.09 0.11 1.01 -0.75 4.63 5.08 1yaxA1 HIS 157 HB2 0.17 -0.06 0.09 -0.04 3.26 3.42 1yaxA1 HIS 157 HB3 0.11 0.26 0.04 -0.04 3.20 3.56 1yaxA1 HIS 157 HD2 0.19 0.07 -0.24 -0.04 6.97 6.94 1yaxA1 HIS 157 HE1 0.11 0.20 -0.11 -0.04 7.75 7.91 1yaxA1 SER 158 H 0.11 0.13 0.21 -0.55 8.46 8.36 1yaxA1 SER 158 HA 0.09 0.22 0.76 -0.75 4.49 4.81 1yaxA1 SER 158 HB2 0.10 -0.05 0.16 -0.04 3.95 4.12 1yaxA1 SER 158 HB3 0.13 0.04 0.06 -0.04 3.93 4.12 1yaxA1 VAL 159 H 0.08 0.49 0.34 -0.55 8.24 8.60 1yaxA1 VAL 159 HA 0.07 0.24 0.98 -0.75 4.13 4.67 1yaxA1 VAL 159 HB -0.10 -0.11 -0.08 -0.04 2.12 1.78 1yaxA1 VAL 159 HG13 0.12 0.00 -0.30 -0.04 0.97 0.75 1yaxA1 VAL 159 HG23 0.18 0.02 -0.36 -0.04 0.95 0.76 1yaxA1 ALA 160 H -0.00 0.61 0.32 -0.55 8.40 8.78 1yaxA1 ALA 160 HA -0.52 0.27 1.19 -0.75 4.34 4.52 1yaxA1 ALA 160 HB3 -0.20 -0.01 0.03 -0.04 1.41 1.18 1yaxA1 VAL 161 H -0.35 0.67 0.38 -0.55 8.24 8.39 1yaxA1 VAL 161 HA -0.04 0.27 1.03 -0.75 4.13 4.64 1yaxA1 VAL 161 HB -0.06 -0.10 0.23 -0.04 2.12 2.15 1yaxA1 VAL 161 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1yaxA1 VAL 161 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 1yaxA1 ASN 162 H -0.01 0.65 0.32 -0.55 8.53 8.94 1yaxA1 ASN 162 HA -0.16 0.08 0.81 -0.75 4.76 4.74 1yaxA1 ASN 162 HB2 -0.10 -0.04 -0.15 -0.04 2.88 2.55 1yaxA1 ASN 162 HB3 -0.11 -0.01 -0.02 -0.04 2.79 2.61 1yaxA1 ASN 162 HD21 -0.18 -0.01 -0.01 -0.04 7.03 6.79 1yaxA1 ASN 162 HD22 -0.09 -0.03 -0.05 -0.04 7.74 7.53 1yaxA1 ILE 163 H -0.25 0.15 0.14 -0.55 8.25 7.74 1yaxA1 ILE 163 HA -0.04 0.27 0.96 -0.75 4.18 4.62 1yaxA1 ILE 163 HB -0.11 -0.06 0.02 -0.04 1.89 1.70 1yaxA1 ILE 163 HG12 -0.02 0.08 -0.24 -0.04 1.49 1.26 1yaxA1 ILE 163 HG13 -0.07 -0.12 -0.43 -0.04 1.21 0.55 1yaxA1 ILE 163 HG23 -0.03 0.00 -0.26 -0.04 0.93 0.59 1yaxA1 ILE 163 HD13 -0.03 0.01 -0.32 -0.04 0.88 0.50 1yaxA1 TYR 164 H 0.12 0.76 0.27 -0.55 8.29 8.88 1yaxA1 TYR 164 HA -0.17 0.14 0.84 -0.75 4.56 4.61 1yaxA1 TYR 164 HB2 -0.04 -0.03 0.24 -0.04 3.06 3.19 1yaxA1 TYR 164 HB3 -0.46 0.05 0.06 -0.04 2.98 2.59 1yaxA1 TYR 164 HD2 -0.39 0.10 -0.03 -0.04 7.15 6.80 1yaxA1 TYR 164 HE2 -0.10 -0.03 -0.08 -0.04 6.85 6.60 1yaxA1 PRO 165 HA -0.01 -0.06 0.41 -0.51 4.44 4.27 1yaxA1 PRO 165 HB2 -0.01 0.06 -0.04 -0.04 2.28 2.25 1yaxA1 PRO 165 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1yaxA1 PRO 165 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 1yaxA1 PRO 165 HG3 -0.05 0.02 0.04 -0.04 2.03 1.99 1yaxA1 PRO 165 HD2 -0.09 0.08 0.21 -0.04 3.68 3.84 1yaxA1 PRO 165 HD3 -0.13 0.32 0.05 -0.04 3.65 3.85 1yaxA1 ALA 166 H -0.02 -0.01 0.15 -0.55 8.40 7.97 1yaxA1 ALA 166 HA -0.03 0.22 0.20 -0.75 4.34 3.99 1yaxA1 ALA 166 HB3 -0.05 -0.04 0.13 -0.04 1.41 1.41 1yaxA1 THR 167 H -0.02 0.82 0.35 -0.55 8.28 8.88 1yaxA1 THR 167 HA 0.01 0.09 0.69 -0.75 4.39 4.43 1yaxA1 THR 167 HB 0.06 0.13 -0.00 -0.04 4.32 4.47 1yaxA1 THR 167 HG23 0.04 -0.09 -0.07 -0.04 1.22 1.06 1yaxA1 ALA 168 H 0.02 0.14 0.12 -0.55 8.40 8.13 1yaxA1 ALA 168 HA 0.01 0.05 0.28 -0.75 4.34 3.93 1yaxA1 ALA 168 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1yaxA1 ARG 169 H 0.02 0.06 -0.29 -0.55 8.46 7.69 1yaxA1 ARG 169 HA 0.06 0.20 0.84 -0.75 4.34 4.69 1yaxA1 ARG 169 HB2 0.04 0.03 0.14 -0.04 1.90 2.07 1yaxA1 ARG 169 HB3 0.07 0.02 0.16 -0.04 1.80 2.01 1yaxA1 ARG 169 HG2 0.03 0.04 -0.25 -0.04 1.67 1.45 1yaxA1 ARG 169 HG3 0.02 -0.07 -0.04 -0.04 1.67 1.55 1yaxA1 ARG 169 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1yaxA1 ARG 169 HD3 0.02 0.03 0.02 -0.04 3.22 3.24 1yaxA1 MET 170 H -0.04 0.53 -0.23 -0.55 8.47 8.18 1yaxA1 MET 170 HA -0.24 0.06 0.48 -0.75 4.52 4.07 1yaxA1 MET 170 HB2 -0.02 0.12 -0.17 -0.04 2.15 2.04 1yaxA1 MET 170 HB3 -0.01 -0.11 -0.07 -0.04 2.03 1.80 1yaxA1 MET 170 HG2 -0.01 -0.00 -0.08 -0.04 2.63 2.50 1yaxA1 MET 170 HG3 -0.14 0.21 -0.12 -0.04 2.56 2.47 1yaxA1 MET 170 HE3 -0.11 0.01 -0.11 -0.04 2.10 1.85 1yaxA1 PRO 171 HA -0.20 0.06 0.61 -0.51 4.44 4.40 1yaxA1 PRO 171 HB2 -0.35 0.01 0.06 -0.04 2.28 1.97 1yaxA1 PRO 171 HB3 -0.44 0.01 0.09 -0.04 2.02 1.64 1yaxA1 PRO 171 HG2 -0.82 0.09 -0.13 -0.04 2.03 1.13 1yaxA1 PRO 171 HG3 -1.88 0.01 -0.02 -0.04 2.03 0.10 1yaxA1 PRO 171 HD2 -0.83 0.15 0.11 -0.04 3.68 3.06 1yaxA1 PRO 171 HD3 -1.52 0.11 0.08 -0.04 3.65 2.27 1yaxA1 GLN 172 H -0.11 0.02 0.16 -0.55 8.47 8.00 1yaxA1 GLN 172 HA -0.01 0.30 0.41 -0.75 4.36 4.32 1yaxA1 GLN 172 HB2 -0.03 -0.10 0.16 -0.04 2.15 2.14 1yaxA1 GLN 172 HB3 -0.03 -0.11 0.14 -0.04 2.02 1.98 1yaxA1 GLN 172 HG2 0.01 0.07 -0.46 -0.04 2.40 1.98 1yaxA1 GLN 172 HG3 -0.00 0.02 -0.20 -0.04 2.39 2.17 1yaxA1 GLN 172 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 1yaxA1 GLN 172 HE22 -0.02 -0.06 -0.04 -0.04 7.69 7.53 1yaxA1 LEU 173 H 0.10 0.54 0.30 -0.55 8.37 8.76 1yaxA1 LEU 173 HA 0.05 0.19 0.83 -0.75 4.35 4.67 1yaxA1 LEU 173 HB2 0.16 0.08 0.16 -0.04 1.64 1.99 1yaxA1 LEU 173 HB3 0.16 -0.05 -0.05 -0.04 1.64 1.66 1yaxA1 LEU 173 HG 0.05 -0.05 -0.07 -0.04 1.64 1.52 1yaxA1 LEU 173 HD13 -0.06 0.03 -0.21 -0.04 0.93 0.65 1yaxA1 LEU 173 HD23 0.01 0.02 -0.06 -0.04 0.89 0.81 1yaxA1 THR 174 H 0.14 0.69 0.26 -0.55 8.28 8.82 1yaxA1 THR 174 HA 0.13 0.24 1.00 -0.75 4.39 5.00 1yaxA1 THR 174 HB 0.14 -0.07 0.05 -0.04 4.32 4.40 1yaxA1 THR 174 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 1yaxA1 ILE 175 H 0.21 0.69 0.30 -0.55 8.25 8.90 1yaxA1 ILE 175 HA 0.17 0.25 1.02 -0.75 4.18 4.87 1yaxA1 ILE 175 HB 0.30 -0.03 0.13 -0.04 1.89 2.26 1yaxA1 ILE 175 HG12 0.09 0.00 -0.13 -0.04 1.49 1.41 1yaxA1 ILE 175 HG13 0.22 -0.06 -0.28 -0.04 1.21 1.05 1yaxA1 ILE 175 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 1yaxA1 ILE 175 HD13 -0.13 0.00 -0.09 -0.04 0.88 0.63 1yaxA1 VAL 176 H 0.15 0.62 0.36 -0.55 8.24 8.82 1yaxA1 VAL 176 HA 0.05 0.41 1.08 -0.75 4.13 4.92 1yaxA1 VAL 176 HB 0.25 -0.09 0.15 -0.04 2.12 2.39 1yaxA1 VAL 176 HG13 0.12 -0.01 -0.24 -0.04 0.97 0.80 1yaxA1 VAL 176 HG23 0.11 0.02 -0.23 -0.04 0.95 0.80 1yaxA1 VAL 177 H 0.02 0.60 0.32 -0.55 8.24 8.62 1yaxA1 VAL 177 HA -0.00 0.26 1.06 -0.75 4.13 4.69 1yaxA1 VAL 177 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 1yaxA1 VAL 177 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.74 1yaxA1 VAL 177 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1yaxA1 VAL 178 H 0.01 0.75 0.32 -0.55 8.24 8.77 1yaxA1 VAL 178 HA 0.07 0.24 1.06 -0.75 4.13 4.75 1yaxA1 VAL 178 HB -0.01 -0.07 0.13 -0.04 2.12 2.12 1yaxA1 VAL 178 HG13 0.04 0.03 -0.27 -0.04 0.97 0.73 1yaxA1 VAL 178 HG23 0.02 0.01 -0.12 -0.04 0.95 0.81 1yaxA1 ASP 179 H 0.11 0.38 0.18 -0.55 8.40 8.52 1yaxA1 ASP 179 HA 0.08 0.15 0.78 -0.75 4.63 4.88 1yaxA1 ASP 179 HB2 0.09 -0.03 0.14 -0.04 2.71 2.87 1yaxA1 ASP 179 HB3 0.12 -0.12 0.27 -0.04 2.70 2.93 1yaxA1 THR 180 H 0.08 0.42 0.10 -0.55 8.28 8.33 1yaxA1 THR 180 HA 0.16 0.10 0.33 -0.75 4.39 4.23 1yaxA1 THR 180 HB 0.04 0.01 -0.17 -0.04 4.32 4.17 1yaxA1 THR 180 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 1yaxA1 ILE 181 H 0.10 0.09 -0.09 -0.55 8.25 7.80 1yaxA1 ILE 181 HA 0.11 0.15 0.73 -0.75 4.18 4.42 1yaxA1 ILE 181 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 1yaxA1 ILE 181 HG12 0.13 -0.00 -0.02 -0.04 1.49 1.55 1yaxA1 ILE 181 HG13 0.02 -0.06 -0.09 -0.04 1.21 1.04 1yaxA1 ILE 181 HG23 0.06 0.03 -0.22 -0.04 0.93 0.76 1yaxA1 ILE 181 HD13 0.12 0.00 0.01 -0.04 0.88 0.97 1yaxA1 PRO 182 HA -0.42 0.27 0.46 -0.51 4.44 4.24 1yaxA1 PRO 182 HB2 -0.17 -0.21 0.03 -0.04 2.28 1.89 1yaxA1 PRO 182 HB3 -0.59 0.06 -0.09 -0.04 2.02 1.36 1yaxA1 PRO 182 HG2 -0.03 -0.05 -0.02 -0.04 2.03 1.89 1yaxA1 PRO 182 HG3 0.01 0.06 -0.03 -0.04 2.03 2.03 1yaxA1 PRO 182 HD2 0.05 0.06 0.12 -0.04 3.68 3.87 1yaxA1 PRO 182 HD3 0.14 0.33 0.14 -0.04 3.65 4.21 1yaxA1 ILE 183 H -0.11 0.56 0.34 -0.55 8.25 8.49 1yaxA1 ILE 183 HA -0.02 0.06 0.39 -0.75 4.18 3.85 1yaxA1 ILE 183 HB -0.03 -0.02 0.16 -0.04 1.89 1.96 1yaxA1 ILE 183 HG12 -0.00 -0.03 0.08 -0.04 1.49 1.49 1yaxA1 ILE 183 HG13 -0.02 0.07 0.16 -0.04 1.21 1.37 1yaxA1 ILE 183 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 1yaxA1 ILE 183 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1yaxA1 GLU 184 H -0.05 0.02 -0.19 -0.55 8.60 7.84 1yaxA1 GLU 184 HA -0.02 0.06 0.29 -0.75 4.29 3.87 1yaxA1 GLU 184 HB2 -0.03 -0.06 0.01 -0.04 2.09 1.97 1yaxA1 GLU 184 HB3 -0.01 0.07 -0.01 -0.04 1.99 1.99 1yaxA1 GLU 184 HG2 -0.01 0.20 0.09 -0.04 2.34 2.58 1yaxA1 GLU 184 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1yaxA1 LEU 185 H -0.02 0.36 -0.50 -0.55 8.37 7.66 1yaxA1 LEU 185 HA -0.00 0.24 0.84 -0.75 4.35 4.68 1yaxA1 LEU 185 HB2 0.02 0.05 -0.03 -0.04 1.64 1.64 1yaxA1 LEU 185 HB3 0.03 -0.01 0.10 -0.04 1.64 1.71 1yaxA1 LEU 185 HG 0.00 -0.12 -0.25 -0.04 1.64 1.24 1yaxA1 LEU 185 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 1yaxA1 LEU 185 HD23 0.01 0.04 -0.13 -0.04 0.89 0.77 1yaxA1 LYS 186 H -0.01 0.48 -0.11 -0.55 8.42 8.22 1yaxA1 LYS 186 HA 0.02 0.01 0.33 -0.75 4.32 3.92 1yaxA1 LYS 186 HB2 -0.01 0.16 0.22 -0.04 1.87 2.20 1yaxA1 LYS 186 HB3 -0.01 -0.06 -0.02 -0.04 1.79 1.66 1yaxA1 LYS 186 HG2 0.00 -0.08 0.05 -0.04 1.46 1.39 1yaxA1 LYS 186 HG3 0.02 -0.05 0.02 -0.04 1.46 1.40 1yaxA1 LYS 186 HD2 0.02 -0.00 -0.17 -0.04 1.69 1.50 1yaxA1 LYS 186 HD3 -0.00 0.08 -0.11 -0.04 1.68 1.61 1yaxA1 LYS 186 HE2 0.01 0.19 -0.25 -0.04 2.99 2.90 1yaxA1 LYS 186 HE3 0.01 -0.12 -0.03 -0.04 2.99 2.81 1yaxA1 ARG 187 H -0.03 0.12 -0.21 -0.55 8.46 7.79 1yaxA1 ARG 187 HA -0.02 0.06 0.38 -0.75 4.34 4.01 1yaxA1 SER 188 H 0.05 0.08 0.18 -0.55 8.46 8.22 1yaxA1 SER 188 HA 0.05 0.20 0.61 -0.75 4.49 4.59 1yaxA1 SER 188 HB2 0.07 0.00 0.12 -0.04 3.95 4.10 1yaxA1 SER 188 HB3 0.06 0.03 0.08 -0.04 3.93 4.06 1yaxA1 TYR 189 H -0.05 0.11 -0.04 -0.55 8.29 7.76 1yaxA1 TYR 189 HA -0.05 0.15 0.35 -0.75 4.56 4.26 1yaxA1 TYR 189 HB2 -0.06 0.01 0.09 -0.04 3.06 3.06 1yaxA1 TYR 189 HB3 -0.05 0.13 -0.14 -0.04 2.98 2.88 1yaxA1 TYR 189 HD2 -0.08 -0.02 -0.22 -0.04 7.15 6.79 1yaxA1 TYR 189 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 1yaxA1 MET 190 H 0.03 0.25 0.09 -0.55 8.47 8.30 1yaxA1 MET 190 HA -0.28 0.10 0.86 -0.75 4.52 4.44 1yaxA1 MET 190 HB2 -0.07 0.03 -0.02 -0.04 2.15 2.05 1yaxA1 MET 190 HB3 -0.03 -0.01 0.09 -0.04 2.03 2.03 1yaxA1 MET 190 HG2 -0.02 0.14 -0.18 -0.04 2.63 2.53 1yaxA1 MET 190 HG3 -0.05 -0.05 0.03 -0.04 2.56 2.45 1yaxA1 MET 190 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.02 1yaxA1 HIS 191 H -0.29 0.10 0.08 -0.55 8.41 7.75 1yaxA1 HIS 191 HA 0.09 0.03 0.39 -0.75 4.63 4.39 1yaxA1 HIS 191 HB2 -0.10 -0.02 0.06 -0.04 3.26 3.17 1yaxA1 HIS 191 HB3 -0.04 0.04 -0.06 -0.04 3.20 3.10 1yaxA1 HIS 191 HD2 0.16 0.02 0.00 -0.04 6.97 7.11 1yaxA1 HIS 191 HE1 -0.07 -0.00 0.00 -0.04 7.75 7.64 1yaxA1 HIS 192 H 0.18 0.17 0.19 -0.55 8.41 8.41 1yaxA1 HIS 192 HA -0.11 0.18 0.89 -0.75 4.63 4.84 1yaxA1 HIS 192 HB2 -0.01 0.09 -0.03 -0.04 3.26 3.27 1yaxA1 HIS 192 HB3 0.02 -0.03 0.09 -0.04 3.20 3.23 1yaxA1 HIS 192 HD2 -0.03 -0.03 -0.10 -0.04 6.97 6.77 1yaxA1 HIS 192 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1yaxA1 HIS 193 H -0.23 0.18 0.06 -0.55 8.41 7.88 1yaxA1 HIS 193 HA -0.09 0.08 0.48 -0.75 4.63 4.35 1yaxA1 HIS 193 HB2 -0.08 -0.00 0.17 -0.04 3.26 3.31 1yaxA1 HIS 193 HB3 0.00 0.03 -0.02 -0.04 3.20 3.18 1yaxA1 HIS 193 HD2 0.00 0.03 -0.11 -0.04 6.97 6.84 1yaxA1 HIS 193 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 1yaxA1 HIS 194 H 0.01 0.25 0.27 -0.55 8.41 8.41 1yaxA1 HIS 194 HA -0.32 0.12 0.79 -0.75 4.63 4.47 1yaxA1 HIS 194 HB2 -0.14 0.01 -0.04 -0.04 3.26 3.06 1yaxA1 HIS 194 HB3 -0.04 0.00 0.12 -0.04 3.20 3.23 1yaxA1 HIS 194 HD2 -0.03 -0.03 0.08 -0.04 6.97 6.95 1yaxA1 HIS 194 HE1 -0.07 -0.03 -0.10 -0.04 7.75 7.50 1yaxA1 HIS 195 H -0.17 0.22 0.17 -0.55 8.41 8.08 1yaxA1 HIS 195 HA -0.14 0.17 0.87 -0.75 4.63 4.77 1yaxA1 HIS 195 HB2 -0.03 -0.01 0.03 -0.04 3.26 3.22 1yaxA1 HIS 195 HB3 -0.07 0.02 0.02 -0.04 3.20 3.13 1yaxA1 HIS 195 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 1yaxA1 HIS 195 HE1 -0.06 -0.02 -0.16 -0.04 7.75 7.46 1yaxA1 HIS 196 H -0.11 0.27 0.03 -0.55 8.41 8.06 1yaxA1 HIS 196 HA -0.03 0.24 0.63 -0.75 4.63 4.71 1yaxA1 HIS 196 HB2 -0.00 0.03 0.05 -0.04 3.26 3.29 1yaxA1 HIS 196 HB3 -0.16 0.05 -0.17 -0.04 3.20 2.87 1yaxA1 HIS 196 HD2 -0.20 0.01 -0.06 -0.04 6.97 6.67 1yaxA1 HIS 196 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71