============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 1 1.000 7.201 11.131 0.113 -99.200 -91.000 TYR 29 0.840 11.235 -0.542 -5.247 -99.200 -91.000 PHE 31 1.000 7.622 5.473 0.519 -99.200 -91.000 PHE 39 1.000 14.756 0.272 4.627 -99.200 -91.000 PHE 43 1.000 16.506 -7.584 -5.253 -99.200 -91.000 TYR 50 0.840 2.595 -5.831 -6.330 -99.200 -91.000 TYR 54 0.840 0.209 -2.566 -2.346 -99.200 -91.000 PHE 56 1.000 1.709 4.572 2.771 -99.200 -91.000 HIS 75 0.900 -6.292 3.486 -19.015 -99.200 -91.000 HIS 76 0.900 -0.128 4.907 -19.921 -99.200 -91.000 PHE 116 1.000 -8.772 4.662 -15.106 -99.200 -91.000 HIS 118 0.900 -18.567 8.510 -18.284 -99.200 -91.000 HIS 135 0.900 -3.049 -16.434 -11.974 -99.200 -91.000 PHE 136 1.000 0.692 -9.623 -8.191 -99.200 -91.000 PHE 137 1.000 -2.718 -8.449 -4.523 -99.200 -91.000 HIS 139 0.900 -2.072 -19.065 -8.331 -99.200 -91.000 TYR 140 0.840 1.631 -11.203 -3.787 -99.200 -91.000 TRP 148 1.040 -1.007 -19.389 3.687 -99.200 -91.000 TRP6 148 1.020 -3.254 -18.716 3.996 -99.200 -91.000 TRP 154 1.040 -13.923 -9.113 -6.553 -99.200 -91.000 TRP6 154 1.020 -12.048 -7.781 -7.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d53D1 PHE 2 HA -0.03 -0.01 0.15 -0.75 4.62 3.97 3d53D1 PHE 2 HB2 -0.05 -0.02 -0.03 -0.04 3.15 3.01 3d53D1 PHE 2 HB3 -0.03 0.01 0.03 -0.04 3.06 3.03 3d53D1 PHE 2 HD2 -0.07 -0.03 -0.11 -0.04 7.28 7.04 3d53D1 PHE 2 HE2 -0.08 -0.01 -0.01 -0.04 7.38 7.25 3d53D1 PHE 2 HZ -0.04 -0.03 0.06 -0.04 7.32 7.27 3d53D1 ILE 3 H -0.86 0.27 0.10 -0.55 8.25 7.21 3d53D1 ILE 3 HA -0.29 0.03 0.34 -0.75 4.18 3.52 3d53D1 ILE 3 HB -0.27 0.03 0.07 -0.04 1.89 1.68 3d53D1 ILE 3 HG12 -0.74 -0.03 0.03 -0.04 1.49 0.71 3d53D1 ILE 3 HG13 -1.24 0.06 0.12 -0.04 1.21 0.10 3d53D1 ILE 3 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.82 3d53D1 ILE 3 HD13 -0.40 -0.00 -0.05 -0.04 0.88 0.39 3d53D1 LYS 4 H -0.11 0.16 -0.33 -0.55 8.42 7.58 3d53D1 LYS 4 HA -0.03 0.13 0.58 -0.75 4.32 4.24 3d53D1 LYS 4 HB2 -0.03 0.02 0.01 -0.04 1.87 1.83 3d53D1 LYS 4 HB3 -0.02 0.01 0.16 -0.04 1.79 1.89 3d53D1 LYS 4 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 3d53D1 LYS 4 HG3 -0.07 -0.04 -0.03 -0.04 1.46 1.28 3d53D1 LYS 4 HD2 -0.03 0.00 0.00 -0.04 1.69 1.63 3d53D1 LYS 4 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 3d53D1 LYS 4 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 3d53D1 LYS 4 HE3 -0.04 0.11 0.02 -0.04 2.99 3.04 3d53D1 LYS 5 H -0.01 0.40 -0.48 -0.55 8.42 7.77 3d53D1 LYS 5 HA 0.00 0.15 0.79 -0.75 4.32 4.51 3d53D1 LYS 5 HB2 0.02 -0.07 -0.17 -0.04 1.87 1.61 3d53D1 LYS 5 HB3 0.04 0.05 -0.01 -0.04 1.79 1.83 3d53D1 LYS 5 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 3d53D1 LYS 5 HG3 0.01 -0.02 0.13 -0.04 1.46 1.54 3d53D1 LYS 5 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 3d53D1 LYS 5 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 3d53D1 LYS 5 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 3d53D1 LYS 5 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 3d53D1 ILE 6 H -0.00 0.22 -0.04 -0.55 8.25 7.88 3d53D1 ILE 6 HA 0.00 0.09 0.84 -0.75 4.18 4.36 3d53D1 ILE 6 HB -0.01 0.03 0.06 -0.04 1.89 1.92 3d53D1 ILE 6 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.34 3d53D1 ILE 6 HG13 0.07 0.07 -0.20 -0.04 1.21 1.11 3d53D1 ILE 6 HG23 -0.02 0.06 -0.11 -0.04 0.93 0.82 3d53D1 ILE 6 HD13 0.16 -0.03 -0.15 -0.04 0.88 0.82 3d53D1 LYS 7 H -0.01 0.07 0.05 -0.55 8.42 7.99 3d53D1 LYS 7 HA -0.01 0.11 0.43 -0.75 4.32 4.10 3d53D1 LYS 7 HB2 -0.01 -0.03 -0.14 -0.04 1.87 1.65 3d53D1 LYS 7 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.78 3d53D1 LYS 7 HG2 -0.00 0.03 -0.02 -0.04 1.46 1.42 3d53D1 LYS 7 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 3d53D1 LYS 7 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3d53D1 LYS 7 HD3 -0.01 0.03 0.03 -0.04 1.68 1.70 3d53D1 LYS 7 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 3d53D1 LYS 7 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 3d53D1 ALA 8 H -0.00 0.13 0.12 -0.55 8.40 8.10 3d53D1 ALA 8 HA -0.01 0.20 0.60 -0.75 4.34 4.37 3d53D1 ALA 8 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 3d53D1 LYS 9 H -0.01 0.15 -0.02 -0.55 8.42 7.98 3d53D1 LYS 9 HA -0.02 0.12 0.90 -0.75 4.32 4.58 3d53D1 LYS 9 HB2 -0.01 -0.07 0.02 -0.04 1.87 1.77 3d53D1 LYS 9 HB3 -0.01 0.13 -0.03 -0.04 1.79 1.84 3d53D1 LYS 9 HG2 -0.01 0.25 0.06 -0.04 1.46 1.71 3d53D1 LYS 9 HG3 -0.01 -0.11 -0.30 -0.04 1.46 1.00 3d53D1 LYS 9 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 3d53D1 LYS 9 HD3 -0.00 -0.06 -0.07 -0.04 1.68 1.51 3d53D1 LYS 9 HE2 -0.00 -0.08 -0.00 -0.04 2.99 2.86 3d53D1 LYS 9 HE3 -0.00 0.06 -0.09 -0.04 2.99 2.91 3d53D1 ALA 10 H -0.02 0.12 -0.03 -0.55 8.40 7.93 3d53D1 ALA 10 HA -0.01 0.16 0.66 -0.75 4.34 4.40 3d53D1 ALA 10 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.35 3d53D1 ASN 11 H -0.01 0.18 0.08 -0.55 8.53 8.24 3d53D1 ASN 11 HA -0.01 0.21 0.38 -0.75 4.76 4.60 3d53D1 ASN 11 HB2 -0.00 -0.08 0.15 -0.04 2.88 2.91 3d53D1 ASN 11 HB3 -0.01 0.19 0.03 -0.04 2.79 2.96 3d53D1 ASN 11 HD21 -0.01 0.01 -0.11 -0.04 7.03 6.88 3d53D1 ASN 11 HD22 -0.01 0.11 -0.22 -0.04 7.74 7.58 3d53D1 ASN 12 H -0.00 0.18 0.12 -0.55 8.53 8.29 3d53D1 ASN 12 HA -0.00 0.11 0.30 -0.75 4.76 4.41 3d53D1 ASN 12 HB2 -0.00 -0.03 0.08 -0.04 2.88 2.90 3d53D1 ASN 12 HB3 -0.00 0.04 0.07 -0.04 2.79 2.85 3d53D1 ASN 12 HD21 -0.00 0.03 0.03 -0.04 7.03 7.05 3d53D1 ASN 12 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 3d53D1 ASN 13 H -0.00 -0.06 -0.48 -0.55 8.53 7.45 3d53D1 ASN 13 HA -0.00 0.22 0.70 -0.75 4.76 4.92 3d53D1 ASN 13 HB2 -0.00 -0.04 0.00 -0.04 2.88 2.80 3d53D1 ASN 13 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 3d53D1 ASN 13 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 3d53D1 ASN 13 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 3d53D1 GLU 14 H -0.01 0.34 -0.06 -0.55 8.60 8.33 3d53D1 GLU 14 HA -0.02 0.28 1.08 -0.75 4.29 4.88 3d53D1 GLU 14 HB2 -0.02 0.26 0.21 -0.04 2.09 2.50 3d53D1 GLU 14 HB3 -0.02 -0.09 -0.15 -0.04 1.99 1.70 3d53D1 GLU 14 HG2 -0.02 0.00 -0.07 -0.04 2.34 2.21 3d53D1 GLU 14 HG3 -0.02 -0.24 0.02 -0.04 2.34 2.07 3d53D1 ILE 15 H -0.03 0.58 0.26 -0.55 8.25 8.51 3d53D1 ILE 15 HA -0.02 0.29 0.95 -0.75 4.18 4.64 3d53D1 ILE 15 HB -0.03 0.16 -0.08 -0.04 1.89 1.90 3d53D1 ILE 15 HG12 -0.02 -0.11 -0.21 -0.04 1.49 1.11 3d53D1 ILE 15 HG13 -0.04 -0.07 -0.16 -0.04 1.21 0.90 3d53D1 ILE 15 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 3d53D1 ILE 15 HD13 -0.02 0.00 -0.28 -0.04 0.88 0.54 3d53D1 ASN 16 H -0.04 0.69 0.21 -0.55 8.53 8.85 3d53D1 ASN 16 HA -0.06 0.06 0.81 -0.75 4.76 4.82 3d53D1 ASN 16 HB2 -0.05 0.26 0.11 -0.04 2.88 3.15 3d53D1 ASN 16 HB3 -0.06 -0.04 -0.10 -0.04 2.79 2.55 3d53D1 ASN 16 HD21 -0.02 -0.13 -0.27 -0.04 7.03 6.57 3d53D1 ASN 16 HD22 -0.03 0.67 -0.22 -0.04 7.74 8.13 3d53D1 VAL 17 H -0.09 0.63 0.15 -0.55 8.24 8.39 3d53D1 VAL 17 HA -0.17 0.31 0.82 -0.75 4.13 4.33 3d53D1 VAL 17 HB -0.09 -0.05 -0.02 -0.04 2.12 1.92 3d53D1 VAL 17 HG13 -0.13 -0.01 -0.43 -0.04 0.97 0.36 3d53D1 VAL 17 HG23 -0.07 0.01 -0.42 -0.04 0.95 0.43 3d53D1 ILE 18 H -0.43 0.56 0.20 -0.55 8.25 8.04 3d53D1 ILE 18 HA -0.15 0.10 0.60 -0.75 4.18 3.97 3d53D1 ILE 18 HB -1.17 -0.02 0.14 -0.04 1.89 0.79 3d53D1 ILE 18 HG12 -0.10 0.02 -0.09 -0.04 1.49 1.28 3d53D1 ILE 18 HG13 -0.31 0.01 -0.04 -0.04 1.21 0.83 3d53D1 ILE 18 HG23 -0.22 0.01 -0.20 -0.04 0.93 0.49 3d53D1 ILE 18 HD13 -0.33 0.00 -0.01 -0.04 0.88 0.51 3d53D1 ILE 19 H -0.03 0.74 0.23 -0.55 8.25 8.64 3d53D1 ILE 19 HA -0.04 0.03 0.41 -0.75 4.18 3.83 3d53D1 ILE 19 HB 0.00 0.14 0.05 -0.04 1.89 2.04 3d53D1 ILE 19 HG12 -0.05 0.10 -0.10 -0.04 1.49 1.40 3d53D1 ILE 19 HG13 -0.02 -0.07 -0.18 -0.04 1.21 0.90 3d53D1 ILE 19 HG23 0.02 -0.02 -0.37 -0.04 0.93 0.51 3d53D1 ILE 19 HD13 -0.06 -0.03 -0.47 -0.04 0.88 0.28 3d53D1 GLU 20 H 0.06 0.67 0.54 -0.55 8.60 9.32 3d53D1 GLU 20 HA 0.11 0.09 0.92 -0.75 4.29 4.66 3d53D1 GLU 20 HB2 0.22 0.05 0.17 -0.04 2.09 2.49 3d53D1 GLU 20 HB3 0.19 0.12 -0.10 -0.04 1.99 2.16 3d53D1 GLU 20 HG2 0.46 -0.08 -0.06 -0.04 2.34 2.62 3d53D1 GLU 20 HG3 0.39 0.04 -0.14 -0.04 2.34 2.60 3d53D1 ILE 21 H 0.10 0.49 0.33 -0.55 8.25 8.63 3d53D1 ILE 21 HA 0.09 0.26 1.05 -0.75 4.18 4.82 3d53D1 ILE 21 HB -0.44 -0.09 0.23 -0.04 1.89 1.55 3d53D1 ILE 21 HG12 -0.04 -0.20 0.14 -0.04 1.49 1.35 3d53D1 ILE 21 HG13 0.09 -0.05 -0.27 -0.04 1.21 0.94 3d53D1 ILE 21 HG23 -0.36 0.08 0.04 -0.04 0.93 0.64 3d53D1 ILE 21 HD13 -0.26 0.02 0.04 -0.04 0.88 0.65 3d53D1 PRO 22 HA 0.02 -0.10 0.54 -0.51 4.44 4.39 3d53D1 PRO 22 HB2 0.04 0.03 -0.08 -0.04 2.28 2.24 3d53D1 PRO 22 HB3 0.03 0.02 0.12 -0.04 2.02 2.14 3d53D1 PRO 22 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 3d53D1 PRO 22 HG3 0.01 0.20 0.02 -0.04 2.03 2.22 3d53D1 PRO 22 HD2 0.10 0.12 0.23 -0.04 3.68 4.09 3d53D1 PRO 22 HD3 0.06 0.24 0.12 -0.04 3.65 4.03 3d53D1 MET 23 H 0.03 -0.03 0.04 -0.55 8.47 7.97 3d53D1 MET 23 HA 0.04 0.19 0.22 -0.75 4.52 4.22 3d53D1 MET 23 HB2 0.02 0.13 -0.38 -0.04 2.15 1.88 3d53D1 MET 23 HB3 0.03 -0.21 -0.49 -0.04 2.03 1.33 3d53D1 MET 23 HG2 0.04 -0.13 -0.25 -0.04 2.63 2.25 3d53D1 MET 23 HG3 0.04 0.07 -0.40 -0.04 2.56 2.22 3d53D1 MET 23 HE3 0.02 0.05 -0.09 -0.04 2.10 2.04 3d53D1 ASN 24 H 0.01 0.85 0.16 -0.55 8.53 9.01 3d53D1 ASN 24 HA 0.03 -0.03 0.24 -0.75 4.76 4.24 3d53D1 ASN 24 HB2 0.04 0.06 -0.32 -0.04 2.88 2.62 3d53D1 ASN 24 HB3 0.03 -0.03 0.14 -0.04 2.79 2.89 3d53D1 ASN 24 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.95 3d53D1 ASN 24 HD22 0.03 0.01 -0.12 -0.04 7.74 7.61 3d53D1 SER 25 H 0.07 0.12 -0.20 -0.55 8.46 7.90 3d53D1 SER 25 HA 0.05 0.00 0.89 -0.75 4.49 4.68 3d53D1 SER 25 HB2 0.07 0.00 0.12 -0.04 3.95 4.10 3d53D1 SER 25 HB3 0.05 0.00 -0.22 -0.04 3.93 3.72 3d53D1 GLY 26 H 0.06 0.09 -0.16 -0.55 8.43 7.88 3d53D1 GLY 26 HA2 0.06 0.07 0.25 -0.51 4.01 3.88 3d53D1 GLY 26 HA3 0.06 0.09 0.38 -0.51 4.01 4.03 3d53D1 PRO 27 HA 0.09 0.19 0.42 -0.51 4.44 4.62 3d53D1 PRO 27 HB2 0.10 -0.06 0.10 -0.04 2.28 2.38 3d53D1 PRO 27 HB3 0.08 0.18 0.05 -0.04 2.02 2.29 3d53D1 PRO 27 HG2 0.12 -0.01 0.04 -0.04 2.03 2.14 3d53D1 PRO 27 HG3 0.09 0.06 0.06 -0.04 2.03 2.20 3d53D1 PRO 27 HD2 0.05 0.09 0.20 -0.04 3.68 3.99 3d53D1 PRO 27 HD3 0.06 0.07 0.21 -0.04 3.65 3.95 3d53D1 ILE 28 H -0.05 0.16 -0.13 -0.55 8.25 7.69 3d53D1 ILE 28 HA -0.35 0.19 0.78 -0.75 4.18 4.04 3d53D1 ILE 28 HB -0.35 0.04 0.09 -0.04 1.89 1.63 3d53D1 ILE 28 HG12 -0.09 -0.01 0.09 -0.04 1.49 1.44 3d53D1 ILE 28 HG13 -0.17 0.00 0.03 -0.04 1.21 1.04 3d53D1 ILE 28 HG23 -1.12 -0.01 -0.12 -0.04 0.93 -0.37 3d53D1 ILE 28 HD13 -0.43 -0.01 -0.04 -0.04 0.88 0.36 3d53D1 LYS 29 H -0.30 0.63 0.41 -0.55 8.42 8.61 3d53D1 LYS 29 HA -0.09 0.13 0.84 -0.75 4.32 4.45 3d53D1 LYS 29 HB2 0.09 0.05 0.00 -0.04 1.87 1.98 3d53D1 LYS 29 HB3 -0.04 -0.11 0.24 -0.04 1.79 1.85 3d53D1 LYS 29 HG2 0.06 -0.05 -0.14 -0.04 1.46 1.29 3d53D1 LYS 29 HG3 0.10 0.06 -0.01 -0.04 1.46 1.56 3d53D1 LYS 29 HD2 0.40 -0.00 -0.07 -0.04 1.69 1.98 3d53D1 LYS 29 HD3 0.14 -0.00 -0.08 -0.04 1.68 1.70 3d53D1 LYS 29 HE2 0.16 -0.01 -0.10 -0.04 2.99 2.99 3d53D1 LYS 29 HE3 0.07 0.00 -0.12 -0.04 2.99 2.89 3d53D1 TYR 30 H 0.02 0.22 0.09 -0.55 8.29 8.07 3d53D1 TYR 30 HA -0.05 0.17 1.07 -0.75 4.56 5.00 3d53D1 TYR 30 HB2 -0.07 0.17 -0.02 -0.04 3.06 3.10 3d53D1 TYR 30 HB3 -0.13 -0.02 -0.03 -0.04 2.98 2.76 3d53D1 TYR 30 HD2 -0.09 0.07 -0.12 -0.04 7.15 6.97 3d53D1 TYR 30 HE2 -0.08 0.00 -0.03 -0.04 6.85 6.70 3d53D1 GLU 31 H 0.12 0.69 0.26 -0.55 8.60 9.13 3d53D1 GLU 31 HA 0.15 0.06 0.60 -0.75 4.29 4.35 3d53D1 GLU 31 HB2 0.11 0.02 -0.31 -0.04 2.09 1.86 3d53D1 GLU 31 HB3 0.08 -0.03 -0.08 -0.04 1.99 1.92 3d53D1 GLU 31 HG2 0.08 0.17 -0.16 -0.04 2.34 2.38 3d53D1 GLU 31 HG3 0.14 -0.02 0.03 -0.04 2.34 2.45 3d53D1 PHE 32 H 0.31 0.13 0.06 -0.55 8.34 8.29 3d53D1 PHE 32 HA 0.14 0.18 0.79 -0.75 4.62 4.98 3d53D1 PHE 32 HB2 0.20 -0.04 0.04 -0.04 3.15 3.31 3d53D1 PHE 32 HB3 0.06 0.06 -0.20 -0.04 3.06 2.93 3d53D1 PHE 32 HD2 0.17 0.02 -0.29 -0.04 7.28 7.15 3d53D1 PHE 32 HE2 0.10 0.11 -0.04 -0.04 7.38 7.51 3d53D1 PHE 32 HZ 0.28 0.00 0.00 -0.04 7.32 7.57 3d53D1 ASP 33 H 0.27 0.60 0.28 -0.55 8.40 8.99 3d53D1 ASP 33 HA -0.01 0.10 0.73 -0.75 4.63 4.69 3d53D1 ASP 33 HB2 -0.13 0.10 0.13 -0.04 2.71 2.77 3d53D1 ASP 33 HB3 0.23 -0.01 0.23 -0.04 2.70 3.10 3d53D1 LYS 34 H -0.04 0.21 0.11 -0.55 8.42 8.15 3d53D1 LYS 34 HA -0.03 0.12 0.34 -0.75 4.32 4.00 3d53D1 LYS 34 HB2 -0.07 -0.02 0.12 -0.04 1.87 1.87 3d53D1 LYS 34 HB3 -0.06 0.06 -0.03 -0.04 1.79 1.72 3d53D1 LYS 34 HG2 -0.13 0.06 0.03 -0.04 1.46 1.38 3d53D1 LYS 34 HG3 -0.13 -0.00 0.00 -0.04 1.46 1.29 3d53D1 LYS 34 HD2 -0.12 -0.04 0.01 -0.04 1.69 1.50 3d53D1 LYS 34 HD3 -0.21 0.04 0.04 -0.04 1.68 1.51 3d53D1 LYS 34 HE2 -0.65 0.01 -0.03 -0.04 2.99 2.28 3d53D1 LYS 34 HE3 -0.26 -0.05 -0.17 -0.04 2.99 2.47 3d53D1 GLU 35 H -0.02 -0.01 -0.16 -0.55 8.60 7.87 3d53D1 GLU 35 HA -0.01 0.17 0.47 -0.75 4.29 4.17 3d53D1 GLU 35 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.06 3d53D1 GLU 35 HB3 -0.00 0.06 0.02 -0.04 1.99 2.02 3d53D1 GLU 35 HG2 -0.02 0.06 -0.03 -0.04 2.34 2.30 3d53D1 GLU 35 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.25 3d53D1 SER 36 H 0.06 -0.03 -0.09 -0.55 8.46 7.85 3d53D1 SER 36 HA 0.05 0.21 0.64 -0.75 4.49 4.63 3d53D1 SER 36 HB2 0.12 0.05 0.07 -0.04 3.95 4.14 3d53D1 SER 36 HB3 0.11 0.01 0.05 -0.04 3.93 4.07 3d53D1 GLY 37 H 0.08 0.40 -0.14 -0.55 8.43 8.22 3d53D1 GLY 37 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 3d53D1 GLY 37 HA3 -0.00 0.12 0.55 -0.51 4.01 4.17 3d53D1 ALA 38 H 0.20 -0.07 -0.35 -0.55 8.40 7.63 3d53D1 ALA 38 HA 0.17 0.16 0.63 -0.75 4.34 4.54 3d53D1 ALA 38 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 3d53D1 LEU 39 H -0.04 0.18 0.12 -0.55 8.37 8.09 3d53D1 LEU 39 HA -0.40 0.11 0.67 -0.75 4.35 3.97 3d53D1 LEU 39 HB2 -0.69 0.04 0.03 -0.04 1.64 0.97 3d53D1 LEU 39 HB3 -0.27 -0.01 0.14 -0.04 1.64 1.45 3d53D1 LEU 39 HG -0.25 0.04 -0.25 -0.04 1.64 1.13 3d53D1 LEU 39 HD13 -0.93 0.01 -0.17 -0.04 0.93 -0.21 3d53D1 LEU 39 HD23 -0.60 0.02 -0.07 -0.04 0.89 0.19 3d53D1 PHE 40 H 0.20 0.64 0.31 -0.55 8.34 8.93 3d53D1 PHE 40 HA 0.02 0.11 0.78 -0.75 4.62 4.77 3d53D1 PHE 40 HB2 0.00 0.08 0.09 -0.04 3.15 3.27 3d53D1 PHE 40 HB3 0.01 0.12 -0.12 -0.04 3.06 3.03 3d53D1 PHE 40 HD2 0.02 0.07 -0.05 -0.04 7.28 7.28 3d53D1 PHE 40 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.30 3d53D1 PHE 40 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 3d53D1 VAL 41 H 0.07 0.14 0.14 -0.55 8.24 8.04 3d53D1 VAL 41 HA -0.11 0.11 0.78 -0.75 4.13 4.16 3d53D1 VAL 41 HB -0.02 -0.02 0.11 -0.04 2.12 2.16 3d53D1 VAL 41 HG13 -0.53 0.00 -0.22 -0.04 0.97 0.18 3d53D1 VAL 41 HG23 -0.10 0.01 -0.00 -0.04 0.95 0.81 3d53D1 ASP 42 H -0.10 0.88 0.46 -0.55 8.40 9.10 3d53D1 ASP 42 HA 0.03 0.07 0.56 -0.75 4.63 4.55 3d53D1 ASP 42 HB2 0.04 -0.05 -0.18 -0.04 2.71 2.48 3d53D1 ASP 42 HB3 -0.00 0.03 -0.04 -0.04 2.70 2.64 3d53D1 ARG 43 H -0.15 0.33 0.25 -0.55 8.46 8.33 3d53D1 ARG 43 HA 0.04 0.10 0.57 -0.75 4.34 4.30 3d53D1 ARG 43 HB2 0.00 0.05 -0.43 -0.04 1.90 1.48 3d53D1 ARG 43 HB3 0.00 -0.04 -0.10 -0.04 1.80 1.62 3d53D1 ARG 43 HG2 0.05 0.08 -0.32 -0.04 1.67 1.44 3d53D1 ARG 43 HG3 0.04 0.04 0.07 -0.04 1.67 1.78 3d53D1 ARG 43 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.13 3d53D1 ARG 43 HD3 -0.02 -0.04 -0.09 -0.04 3.22 3.02 3d53D1 PHE 44 H 0.30 0.20 0.07 -0.55 8.34 8.35 3d53D1 PHE 44 HA -0.03 0.15 0.74 -0.75 4.62 4.72 3d53D1 PHE 44 HB2 -0.01 -0.02 0.17 -0.04 3.15 3.25 3d53D1 PHE 44 HB3 -0.01 0.08 0.03 -0.04 3.06 3.12 3d53D1 PHE 44 HD2 -0.01 0.00 -0.02 -0.04 7.28 7.21 3d53D1 PHE 44 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 3d53D1 PHE 44 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.25 3d53D1 MET 45 H 0.05 0.82 0.12 -0.55 8.47 8.92 3d53D1 MET 45 HA 0.04 -0.03 0.36 -0.75 4.52 4.14 3d53D1 MET 45 HB2 0.09 0.08 0.16 -0.04 2.15 2.43 3d53D1 MET 45 HB3 0.06 -0.14 0.03 -0.04 2.03 1.94 3d53D1 MET 45 HG2 0.05 -0.03 -0.00 -0.04 2.63 2.60 3d53D1 MET 45 HG3 0.08 0.05 -0.03 -0.04 2.56 2.61 3d53D1 MET 45 HE3 0.37 -0.01 -0.10 -0.04 2.10 2.32 3d53D1 GLN 46 H 0.02 0.04 0.19 -0.55 8.47 8.18 3d53D1 GLN 46 HA 0.04 0.22 0.67 -0.75 4.36 4.53 3d53D1 GLN 46 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 3d53D1 GLN 46 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 3d53D1 GLN 46 HG2 0.03 0.03 0.03 -0.04 2.40 2.44 3d53D1 GLN 46 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 3d53D1 GLN 46 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.86 3d53D1 GLN 46 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 3d53D1 THR 47 H 0.02 -0.03 -0.01 -0.55 8.28 7.70 3d53D1 THR 47 HA 0.02 0.16 0.65 -0.75 4.39 4.46 3d53D1 THR 47 HB 0.02 -0.09 0.17 -0.04 4.32 4.38 3d53D1 THR 47 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 3d53D1 THR 48 H 0.04 0.12 0.09 -0.55 8.28 7.97 3d53D1 THR 48 HA 0.05 0.24 0.68 -0.75 4.39 4.60 3d53D1 THR 48 HB 0.04 0.01 0.13 -0.04 4.32 4.45 3d53D1 THR 48 HG23 0.03 0.01 -0.03 -0.04 1.22 1.19 3d53D1 MET 49 H 0.07 -0.05 -0.41 -0.55 8.47 7.53 3d53D1 MET 49 HA 0.12 0.10 0.37 -0.75 4.52 4.36 3d53D1 MET 49 HB2 0.08 -0.01 -0.03 -0.04 2.15 2.14 3d53D1 MET 49 HB3 0.26 0.06 0.01 -0.04 2.03 2.32 3d53D1 MET 49 HG2 0.12 0.05 -0.06 -0.04 2.63 2.70 3d53D1 MET 49 HG3 0.06 -0.18 -0.05 -0.04 2.56 2.35 3d53D1 MET 49 HE3 -0.17 0.02 0.01 -0.04 2.10 1.91 3d53D1 SER 50 H 0.15 0.24 0.16 -0.55 8.46 8.47 3d53D1 SER 50 HA 0.21 0.23 0.33 -0.75 4.49 4.51 3d53D1 SER 50 HB2 0.09 -0.19 0.09 -0.04 3.95 3.89 3d53D1 SER 50 HB3 0.10 0.16 -0.03 -0.04 3.93 4.12 3d53D1 TYR 51 H 0.20 0.20 0.10 -0.55 8.29 8.24 3d53D1 TYR 51 HA -1.37 0.09 0.27 -0.75 4.56 2.79 3d53D1 TYR 51 HB2 -0.13 0.11 0.11 -0.04 3.06 3.11 3d53D1 TYR 51 HB3 -0.24 0.19 0.03 -0.04 2.98 2.91 3d53D1 TYR 51 HD2 -0.10 -0.00 -0.02 -0.04 7.15 6.99 3d53D1 TYR 51 HE2 -0.17 -0.00 -0.06 -0.04 6.85 6.58 3d53D1 PRO 52 HA -0.10 0.12 0.51 -0.51 4.44 4.46 3d53D1 PRO 52 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 3d53D1 PRO 52 HB3 -0.12 0.06 0.02 -0.04 2.02 1.93 3d53D1 PRO 52 HG2 -0.08 -0.00 -0.01 -0.04 2.03 1.90 3d53D1 PRO 52 HG3 -0.24 0.05 0.06 -0.04 2.03 1.86 3d53D1 PRO 52 HD2 -0.69 0.09 0.17 -0.04 3.68 3.21 3d53D1 PRO 52 HD3 -2.07 0.15 0.19 -0.04 3.65 1.88 3d53D1 CYS 53 H -0.02 0.20 -0.12 -0.55 8.50 8.01 3d53D1 CYS 53 HA 0.03 0.15 0.60 -0.75 4.58 4.61 3d53D1 CYS 53 HB2 0.13 0.01 -0.27 -0.04 2.97 2.80 3d53D1 CYS 53 HB3 0.05 0.19 -0.37 -0.04 2.97 2.80 3d53D1 ASN 54 H 0.03 0.36 0.15 -0.55 8.53 8.53 3d53D1 ASN 54 HA 0.05 0.13 0.71 -0.75 4.76 4.89 3d53D1 ASN 54 HB2 -0.00 0.05 0.10 -0.04 2.88 2.98 3d53D1 ASN 54 HB3 0.01 0.02 -0.05 -0.04 2.79 2.73 3d53D1 ASN 54 HD21 0.02 0.35 0.07 -0.04 7.03 7.43 3d53D1 ASN 54 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 3d53D1 TYR 55 H 0.09 0.72 0.31 -0.55 8.29 8.86 3d53D1 TYR 55 HA 0.07 0.29 1.07 -0.75 4.56 5.23 3d53D1 TYR 55 HB2 0.13 -0.01 -0.06 -0.04 3.06 3.08 3d53D1 TYR 55 HB3 -0.21 0.00 0.23 -0.04 2.98 2.96 3d53D1 TYR 55 HD2 0.11 -0.05 -0.05 -0.04 7.15 7.12 3d53D1 TYR 55 HE2 0.16 -0.04 -0.09 -0.04 6.85 6.84 3d53D1 GLY 56 H -0.40 0.50 0.26 -0.55 8.43 8.24 3d53D1 GLY 56 HA2 -0.21 0.00 0.45 -0.51 4.01 3.74 3d53D1 GLY 56 HA3 -0.18 0.34 0.56 -0.51 4.01 4.23 3d53D1 PHE 57 H -0.38 0.55 0.28 -0.55 8.34 8.24 3d53D1 PHE 57 HA -0.12 0.14 0.99 -0.75 4.62 4.87 3d53D1 PHE 57 HB2 -0.05 0.11 -0.13 -0.04 3.15 3.04 3d53D1 PHE 57 HB3 -0.07 -0.06 -0.25 -0.04 3.06 2.64 3d53D1 PHE 57 HD2 -0.01 0.06 -0.37 -0.04 7.28 6.92 3d53D1 PHE 57 HE2 0.02 -0.04 -0.09 -0.04 7.38 7.24 3d53D1 PHE 57 HZ -0.27 -0.01 -0.06 -0.04 7.32 6.94 3d53D1 ILE 58 H 0.13 0.61 0.22 -0.55 8.25 8.66 3d53D1 ILE 58 HA -0.09 0.33 0.97 -0.75 4.18 4.64 3d53D1 ILE 58 HB 0.04 -0.14 0.14 -0.04 1.89 1.89 3d53D1 ILE 58 HG12 -0.03 0.07 -0.12 -0.04 1.49 1.37 3d53D1 ILE 58 HG13 -0.01 -0.09 -0.15 -0.04 1.21 0.93 3d53D1 ILE 58 HG23 -0.01 0.11 0.05 -0.04 0.93 1.04 3d53D1 ILE 58 HD13 0.01 -0.04 -0.10 -0.04 0.88 0.70 3d53D1 PRO 59 HA 0.27 -0.01 0.48 -0.51 4.44 4.67 3d53D1 PRO 59 HB2 0.01 0.26 -0.01 -0.04 2.28 2.50 3d53D1 PRO 59 HB3 0.01 -0.01 0.14 -0.04 2.02 2.11 3d53D1 PRO 59 HG2 -0.04 0.18 -0.24 -0.04 2.03 1.89 3d53D1 PRO 59 HG3 -0.09 -0.06 -0.05 -0.04 2.03 1.79 3d53D1 PRO 59 HD2 -0.10 0.35 0.30 -0.04 3.68 4.19 3d53D1 PRO 59 HD3 -0.30 0.03 0.17 -0.04 3.65 3.50 3d53D1 ASP 60 H 0.06 0.12 0.17 -0.55 8.40 8.20 3d53D1 ASP 60 HA 0.01 0.03 0.33 -0.75 4.63 4.25 3d53D1 ASP 60 HB2 0.01 0.03 -0.08 -0.04 2.71 2.63 3d53D1 ASP 60 HB3 0.00 -0.03 0.23 -0.04 2.70 2.87 3d53D1 THR 61 H 0.04 0.21 -0.09 -0.55 8.28 7.89 3d53D1 THR 61 HA 0.01 0.31 0.55 -0.75 4.39 4.50 3d53D1 THR 61 HB 0.02 -0.11 -0.09 -0.04 4.32 4.10 3d53D1 THR 61 HG23 0.02 0.05 -0.25 -0.04 1.22 1.00 3d53D1 LEU 62 H 0.00 0.62 0.18 -0.55 8.37 8.62 3d53D1 LEU 62 HA -0.02 0.16 0.54 -0.75 4.35 4.28 3d53D1 LEU 62 HB2 -0.01 -0.02 -0.12 -0.04 1.64 1.45 3d53D1 LEU 62 HB3 -0.01 0.05 -0.12 -0.04 1.64 1.52 3d53D1 LEU 62 HG -0.02 0.02 -0.05 -0.04 1.64 1.55 3d53D1 LEU 62 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.65 3d53D1 LEU 62 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 3d53D1 SER 63 H -0.01 0.92 0.06 -0.55 8.46 8.89 3d53D1 SER 63 HA -0.00 0.11 0.64 -0.75 4.49 4.49 3d53D1 SER 63 HB2 -0.00 -0.12 0.14 -0.04 3.95 3.93 3d53D1 SER 63 HB3 0.00 -0.00 -0.04 -0.04 3.93 3.85 3d53D1 ASN 64 H -0.01 0.11 0.12 -0.55 8.53 8.20 3d53D1 ASN 64 HA -0.01 0.11 0.44 -0.75 4.76 4.55 3d53D1 ASN 64 HB2 -0.01 0.06 -0.03 -0.04 2.88 2.86 3d53D1 ASN 64 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 3d53D1 ASN 64 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 3d53D1 ASN 64 HD22 -0.02 0.08 0.00 -0.04 7.74 7.77 3d53D1 ASP 65 H -0.02 0.02 -0.31 -0.55 8.40 7.54 3d53D1 ASP 65 HA -0.02 0.24 0.76 -0.75 4.63 4.85 3d53D1 ASP 65 HB2 -0.03 0.04 0.17 -0.04 2.71 2.86 3d53D1 ASP 65 HB3 -0.02 0.01 0.03 -0.04 2.70 2.67 3d53D1 GLY 66 H -0.02 0.71 -0.34 -0.55 8.43 8.23 3d53D1 GLY 66 HA2 -0.02 0.07 0.27 -0.51 4.01 3.81 3d53D1 GLY 66 HA3 -0.03 0.08 0.43 -0.51 4.01 3.99 3d53D1 ASP 67 H -0.03 -0.02 -0.54 -0.55 8.40 7.26 3d53D1 ASP 67 HA -0.07 0.16 0.68 -0.75 4.63 4.65 3d53D1 ASP 67 HB2 -0.02 -0.14 -0.01 -0.04 2.71 2.50 3d53D1 ASP 67 HB3 -0.04 0.14 -0.01 -0.04 2.70 2.75 3d53D1 PRO 68 HA -0.02 0.24 0.43 -0.51 4.44 4.59 3d53D1 PRO 68 HB2 -0.07 -0.05 -0.10 -0.04 2.28 2.02 3d53D1 PRO 68 HB3 0.03 0.17 0.14 -0.04 2.02 2.31 3d53D1 PRO 68 HG2 -0.71 -0.02 0.04 -0.04 2.03 1.29 3d53D1 PRO 68 HG3 -0.22 0.09 0.11 -0.04 2.03 1.97 3d53D1 PRO 68 HD2 -0.20 0.04 0.16 -0.04 3.68 3.64 3d53D1 PRO 68 HD3 -0.16 0.15 0.25 -0.04 3.65 3.85 3d53D1 VAL 69 H 0.04 0.16 0.02 -0.55 8.24 7.92 3d53D1 VAL 69 HA 0.03 0.02 0.53 -0.75 4.13 3.95 3d53D1 VAL 69 HB 0.04 0.02 0.12 -0.04 2.12 2.25 3d53D1 VAL 69 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 3d53D1 VAL 69 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.86 3d53D1 ASP 70 H 0.04 0.13 0.28 -0.55 8.40 8.30 3d53D1 ASP 70 HA 0.02 0.23 0.90 -0.75 4.63 5.02 3d53D1 ASP 70 HB2 0.11 -0.02 0.17 -0.04 2.71 2.93 3d53D1 ASP 70 HB3 0.16 0.01 0.06 -0.04 2.70 2.89 3d53D1 VAL 71 H -0.19 0.76 0.35 -0.55 8.24 8.61 3d53D1 VAL 71 HA 0.03 0.15 0.95 -0.75 4.13 4.51 3d53D1 VAL 71 HB -0.08 -0.05 -0.24 -0.04 2.12 1.71 3d53D1 VAL 71 HG13 -0.02 -0.02 -0.46 -0.04 0.97 0.44 3d53D1 VAL 71 HG23 -0.02 0.01 -0.43 -0.04 0.95 0.47 3d53D1 LEU 72 H 0.09 1.02 0.29 -0.55 8.37 9.22 3d53D1 LEU 72 HA 0.21 0.24 0.90 -0.75 4.35 4.95 3d53D1 LEU 72 HB2 0.16 -0.04 0.16 -0.04 1.64 1.89 3d53D1 LEU 72 HB3 0.19 -0.02 -0.05 -0.04 1.64 1.71 3d53D1 LEU 72 HG 0.33 -0.02 -0.23 -0.04 1.64 1.68 3d53D1 LEU 72 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.88 3d53D1 LEU 72 HD23 0.50 0.02 -0.10 -0.04 0.89 1.27 3d53D1 VAL 73 H 0.05 0.81 0.07 -0.55 8.24 8.62 3d53D1 VAL 73 HA -0.05 0.18 0.72 -0.75 4.13 4.21 3d53D1 VAL 73 HB -0.04 -0.03 0.02 -0.04 2.12 2.03 3d53D1 VAL 73 HG13 -0.13 -0.01 -0.34 -0.04 0.97 0.45 3d53D1 VAL 73 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.52 3d53D1 VAL 74 H -0.07 0.55 0.30 -0.55 8.24 8.47 3d53D1 VAL 74 HA -0.01 0.01 0.57 -0.75 4.13 3.94 3d53D1 VAL 74 HB -0.09 0.06 0.17 -0.04 2.12 2.21 3d53D1 VAL 74 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 3d53D1 VAL 74 HG23 0.05 -0.00 -0.00 -0.04 0.95 0.95 3d53D1 ALA 75 H -0.03 0.32 0.31 -0.55 8.40 8.45 3d53D1 ALA 75 HA -0.19 0.09 0.53 -0.75 4.34 4.02 3d53D1 ALA 75 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.30 3d53D1 HIS 76 H 0.09 0.14 0.16 -0.55 8.41 8.26 3d53D1 HIS 76 HA -0.09 0.17 0.72 -0.75 4.63 4.68 3d53D1 HIS 76 HB2 -0.09 0.00 0.07 -0.04 3.26 3.21 3d53D1 HIS 76 HB3 -0.47 0.03 0.09 -0.04 3.20 2.80 3d53D1 HIS 76 HD2 0.09 -0.01 -0.01 -0.04 6.97 7.00 3d53D1 HIS 76 HE1 -0.27 0.00 -0.06 -0.04 7.75 7.38 3d53D1 HIS 77 H 0.08 0.13 -0.03 -0.55 8.41 8.04 3d53D1 HIS 77 HA 0.07 0.20 0.73 -0.75 4.63 4.88 3d53D1 HIS 77 HB2 0.07 -0.06 -0.03 -0.04 3.26 3.20 3d53D1 HIS 77 HB3 0.05 0.11 0.06 -0.04 3.20 3.37 3d53D1 HIS 77 HD2 0.13 -0.06 -0.10 -0.04 6.97 6.89 3d53D1 HIS 77 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 3d53D1 PRO 78 HA 0.05 -0.07 0.61 -0.51 4.44 4.52 3d53D1 PRO 78 HB2 0.05 0.07 -0.04 -0.04 2.28 2.32 3d53D1 PRO 78 HB3 0.05 0.26 0.06 -0.04 2.02 2.35 3d53D1 PRO 78 HG2 0.07 -0.01 -0.01 -0.04 2.03 2.03 3d53D1 PRO 78 HG3 0.07 0.13 -0.01 -0.04 2.03 2.18 3d53D1 PRO 78 HD2 0.17 0.07 0.19 -0.04 3.68 4.07 3d53D1 PRO 78 HD3 0.10 0.16 0.06 -0.04 3.65 3.93 3d53D1 VAL 79 H 0.03 0.09 0.15 -0.55 8.24 7.96 3d53D1 VAL 79 HA 0.02 0.20 0.61 -0.75 4.13 4.20 3d53D1 VAL 79 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 3d53D1 VAL 79 HG13 0.01 0.01 -0.15 -0.04 0.97 0.81 3d53D1 VAL 79 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.74 3d53D1 VAL 80 H -0.01 0.09 0.05 -0.55 8.24 7.82 3d53D1 VAL 80 HA -0.02 0.13 0.48 -0.75 4.13 3.96 3d53D1 VAL 80 HB -0.03 -0.08 0.13 -0.04 2.12 2.10 3d53D1 VAL 80 HG13 -0.04 0.04 -0.12 -0.04 0.97 0.81 3d53D1 VAL 80 HG23 -0.03 0.01 0.03 -0.04 0.95 0.92 3d53D1 PRO 81 HA -0.02 0.05 0.38 -0.51 4.44 4.34 3d53D1 PRO 81 HB2 -0.29 -0.04 0.04 -0.04 2.28 1.95 3d53D1 PRO 81 HB3 -0.29 0.23 0.12 -0.04 2.02 2.04 3d53D1 PRO 81 HG2 -0.33 -0.00 0.10 -0.04 2.03 1.75 3d53D1 PRO 81 HG3 -0.11 0.08 0.11 -0.04 2.03 2.08 3d53D1 PRO 81 HD2 -0.09 0.04 0.21 -0.04 3.68 3.81 3d53D1 PRO 81 HD3 -0.04 0.15 0.21 -0.04 3.65 3.94 3d53D1 GLY 82 H 0.16 0.82 0.28 -0.55 8.43 9.15 3d53D1 GLY 82 HA2 0.59 -0.01 0.34 -0.51 4.01 4.43 3d53D1 GLY 82 HA3 0.30 0.07 0.51 -0.51 4.01 4.38 3d53D1 SER 83 H 0.00 0.39 -0.48 -0.55 8.46 7.83 3d53D1 SER 83 HA -0.12 0.10 0.67 -0.75 4.49 4.39 3d53D1 SER 83 HB2 -0.06 -0.04 0.06 -0.04 3.95 3.87 3d53D1 SER 83 HB3 -0.05 -0.01 0.01 -0.04 3.93 3.84 3d53D1 VAL 84 H -0.08 0.16 0.12 -0.55 8.24 7.89 3d53D1 VAL 84 HA -0.07 0.28 0.90 -0.75 4.13 4.48 3d53D1 VAL 84 HB -0.07 -0.04 0.05 -0.04 2.12 2.02 3d53D1 VAL 84 HG13 -0.07 -0.01 -0.35 -0.04 0.97 0.50 3d53D1 VAL 84 HG23 -0.05 0.02 -0.14 -0.04 0.95 0.73 3d53D1 ILE 85 H -0.07 0.64 0.21 -0.55 8.25 8.48 3d53D1 ILE 85 HA -0.05 0.13 0.92 -0.75 4.18 4.43 3d53D1 ILE 85 HB -0.07 -0.01 -0.04 -0.04 1.89 1.73 3d53D1 ILE 85 HG12 -0.04 0.02 -0.18 -0.04 1.49 1.26 3d53D1 ILE 85 HG13 -0.05 0.04 -0.16 -0.04 1.21 1.00 3d53D1 ILE 85 HG23 -0.06 0.02 -0.13 -0.04 0.93 0.71 3d53D1 ILE 85 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 3d53D1 LYS 86 H -0.04 0.15 0.13 -0.55 8.42 8.11 3d53D1 LYS 86 HA -0.05 0.21 0.82 -0.75 4.32 4.55 3d53D1 LYS 86 HB2 -0.03 -0.06 0.15 -0.04 1.87 1.89 3d53D1 LYS 86 HB3 -0.03 -0.01 0.00 -0.04 1.79 1.71 3d53D1 LYS 86 HG2 -0.03 0.03 -0.06 -0.04 1.46 1.36 3d53D1 LYS 86 HG3 -0.04 0.04 -0.06 -0.04 1.46 1.36 3d53D1 LYS 86 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.60 3d53D1 LYS 86 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 3d53D1 LYS 86 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 3d53D1 LYS 86 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.93 3d53D1 CYS 87 H -0.05 0.66 0.36 -0.55 8.50 8.93 3d53D1 CYS 87 HA -0.07 0.13 0.95 -0.75 4.58 4.84 3d53D1 CYS 87 HB2 -0.06 0.03 -0.16 -0.04 2.97 2.75 3d53D1 CYS 87 HB3 -0.07 -0.01 -0.12 -0.04 2.97 2.72 3d53D1 ARG 88 H -0.06 0.65 0.28 -0.55 8.46 8.77 3d53D1 ARG 88 HA -0.02 0.04 0.50 -0.75 4.34 4.11 3d53D1 ARG 88 HB2 -0.01 0.08 0.17 -0.04 1.90 2.10 3d53D1 ARG 88 HB3 -0.02 0.08 0.21 -0.04 1.80 2.03 3d53D1 ARG 88 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 3d53D1 ARG 88 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.58 3d53D1 ARG 88 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 3d53D1 ARG 88 HD3 -0.01 -0.10 -0.00 -0.04 3.22 3.07 3d53D1 ALA 89 H -0.01 0.15 0.06 -0.55 8.40 8.06 3d53D1 ALA 89 HA -0.00 0.12 0.68 -0.75 4.34 4.38 3d53D1 ALA 89 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 3d53D1 ILE 90 H 0.02 0.50 0.43 -0.55 8.25 8.65 3d53D1 ILE 90 HA 0.01 0.25 0.90 -0.75 4.18 4.59 3d53D1 ILE 90 HB 0.01 -0.22 -0.26 -0.04 1.89 1.38 3d53D1 ILE 90 HG12 0.00 0.05 -0.24 -0.04 1.49 1.26 3d53D1 ILE 90 HG13 0.03 -0.00 -0.24 -0.04 1.21 0.95 3d53D1 ILE 90 HG23 0.01 0.08 -0.30 -0.04 0.93 0.68 3d53D1 ILE 90 HD13 0.01 -0.03 -0.35 -0.04 0.88 0.47 3d53D1 GLY 91 H 0.05 0.38 0.35 -0.55 8.43 8.66 3d53D1 GLY 91 HA2 0.07 0.10 0.11 -0.51 4.01 3.78 3d53D1 GLY 91 HA3 0.10 0.03 0.41 -0.51 4.01 4.04 3d53D1 VAL 92 H 0.19 0.57 0.37 -0.55 8.24 8.82 3d53D1 VAL 92 HA 0.10 0.00 0.86 -0.75 4.13 4.34 3d53D1 VAL 92 HB 0.05 0.00 -0.18 -0.04 2.12 1.95 3d53D1 VAL 92 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 3d53D1 VAL 92 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 3d53D1 LEU 93 H 0.01 0.92 0.35 -0.55 8.37 9.10 3d53D1 LEU 93 HA -0.39 0.18 1.08 -0.75 4.35 4.47 3d53D1 LEU 93 HB2 -0.25 -0.03 0.05 -0.04 1.64 1.38 3d53D1 LEU 93 HB3 -0.25 -0.01 0.14 -0.04 1.64 1.49 3d53D1 LEU 93 HG -0.47 0.03 -0.19 -0.04 1.64 0.97 3d53D1 LEU 93 HD13 -1.57 0.03 0.06 -0.04 0.93 -0.59 3d53D1 LEU 93 HD23 -0.33 -0.00 -0.12 -0.04 0.89 0.39 3d53D1 MET 94 H -0.35 0.74 0.37 -0.55 8.47 8.69 3d53D1 MET 94 HA -0.11 0.19 1.02 -0.75 4.52 4.86 3d53D1 MET 94 HB2 -0.11 -0.25 0.10 -0.04 2.15 1.85 3d53D1 MET 94 HB3 -0.06 0.08 -0.00 -0.04 2.03 2.01 3d53D1 MET 94 HG2 -0.06 0.02 -0.36 -0.04 2.63 2.18 3d53D1 MET 94 HG3 -0.02 0.02 -0.35 -0.04 2.56 2.17 3d53D1 MET 94 HE3 0.04 0.00 -0.26 -0.04 2.10 1.84 3d53D1 MET 95 H -0.10 0.80 0.48 -0.55 8.47 9.10 3d53D1 MET 95 HA -0.07 0.01 0.99 -0.75 4.52 4.70 3d53D1 MET 95 HB2 -0.06 0.04 -0.04 -0.04 2.15 2.05 3d53D1 MET 95 HB3 -0.10 -0.04 -0.06 -0.04 2.03 1.80 3d53D1 MET 95 HG2 -0.20 -0.09 -0.29 -0.04 2.63 2.02 3d53D1 MET 95 HG3 -0.15 -0.02 -0.21 -0.04 2.56 2.14 3d53D1 MET 95 HE3 -0.72 -0.02 -0.20 -0.04 2.10 1.13 3d53D1 GLU 96 H 0.04 0.81 0.40 -0.55 8.60 9.30 3d53D1 GLU 96 HA -0.03 0.19 0.90 -0.75 4.29 4.60 3d53D1 GLU 96 HB2 0.25 -0.04 0.11 -0.04 2.09 2.37 3d53D1 GLU 96 HB3 0.13 0.07 0.03 -0.04 1.99 2.18 3d53D1 GLU 96 HG2 0.04 -0.00 -0.09 -0.04 2.34 2.24 3d53D1 GLU 96 HG3 0.04 -0.10 -0.31 -0.04 2.34 1.92 3d53D1 ASP 97 H -0.20 0.69 0.23 -0.55 8.40 8.57 3d53D1 ASP 97 HA -0.79 0.29 0.89 -0.75 4.63 4.26 3d53D1 ASP 97 HB2 -0.42 -0.03 0.28 -0.04 2.71 2.49 3d53D1 ASP 97 HB3 -0.21 0.01 0.06 -0.04 2.70 2.51 3d53D1 GLU 98 H -0.93 0.23 0.24 -0.55 8.60 7.59 3d53D1 GLU 98 HA -0.82 0.09 0.39 -0.75 4.29 3.20 3d53D1 GLU 98 HB2 -0.24 0.06 0.21 -0.04 2.09 2.08 3d53D1 GLU 98 HB3 -0.98 -0.11 0.26 -0.04 1.99 1.12 3d53D1 GLU 98 HG2 -0.23 0.00 -0.18 -0.04 2.34 1.89 3d53D1 GLU 98 HG3 -0.20 0.24 0.09 -0.04 2.34 2.43 3d53D1 SER 99 H -0.31 0.01 -0.37 -0.55 8.46 7.24 3d53D1 SER 99 HA -0.10 0.24 0.87 -0.75 4.49 4.75 3d53D1 SER 99 HB2 -0.08 0.02 0.16 -0.04 3.95 4.00 3d53D1 SER 99 HB3 -0.10 0.04 0.02 -0.04 3.93 3.86 3d53D1 GLY 100 H -0.19 0.49 -0.23 -0.55 8.43 7.95 3d53D1 GLY 100 HA2 -0.04 0.04 0.25 -0.51 4.01 3.75 3d53D1 GLY 100 HA3 -0.05 0.14 0.75 -0.51 4.01 4.34 3d53D1 LEU 101 H -0.03 0.15 0.18 -0.55 8.37 8.12 3d53D1 LEU 101 HA -0.03 0.14 0.57 -0.75 4.35 4.27 3d53D1 LEU 101 HB2 -0.02 -0.01 0.18 -0.04 1.64 1.75 3d53D1 LEU 101 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 3d53D1 LEU 101 HG -0.01 0.02 0.03 -0.04 1.64 1.64 3d53D1 LEU 101 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 3d53D1 LEU 101 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 3d53D1 ASP 102 H -0.05 0.80 0.38 -0.55 8.40 8.97 3d53D1 ASP 102 HA -0.04 0.13 0.85 -0.75 4.63 4.81 3d53D1 ASP 102 HB2 -0.08 0.02 -0.24 -0.04 2.71 2.38 3d53D1 ASP 102 HB3 -0.08 -0.07 -0.12 -0.04 2.70 2.40 3d53D1 GLU 103 H -0.03 0.26 0.17 -0.55 8.60 8.45 3d53D1 GLU 103 HA -0.08 0.29 1.11 -0.75 4.29 4.86 3d53D1 GLU 103 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.07 3d53D1 GLU 103 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 3d53D1 GLU 103 HG2 -0.04 -0.00 -0.02 -0.04 2.34 2.24 3d53D1 GLU 103 HG3 -0.04 -0.03 -0.37 -0.04 2.34 1.86 3d53D1 LYS 104 H -0.09 0.54 0.29 -0.55 8.42 8.61 3d53D1 LYS 104 HA 0.02 0.26 0.97 -0.75 4.32 4.81 3d53D1 LYS 104 HB2 -0.17 -0.06 0.00 -0.04 1.87 1.60 3d53D1 LYS 104 HB3 0.05 0.05 -0.17 -0.04 1.79 1.68 3d53D1 LYS 104 HG2 0.12 0.06 -0.13 -0.04 1.46 1.46 3d53D1 LYS 104 HG3 -0.08 -0.08 -0.49 -0.04 1.46 0.78 3d53D1 LYS 104 HD2 -0.47 -0.03 -0.16 -0.04 1.69 0.99 3d53D1 LYS 104 HD3 0.38 0.04 -0.16 -0.04 1.68 1.90 3d53D1 LYS 104 HE2 -0.22 -0.03 -0.19 -0.04 2.99 2.51 3d53D1 LYS 104 HE3 0.07 0.02 -0.13 -0.04 2.99 2.91 3d53D1 ILE 105 H 0.03 0.72 0.33 -0.55 8.25 8.78 3d53D1 ILE 105 HA 0.05 0.01 0.80 -0.75 4.18 4.29 3d53D1 ILE 105 HB 0.02 0.16 0.15 -0.04 1.89 2.18 3d53D1 ILE 105 HG12 0.03 -0.02 0.08 -0.04 1.49 1.54 3d53D1 ILE 105 HG13 0.03 -0.11 -0.01 -0.04 1.21 1.08 3d53D1 ILE 105 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 3d53D1 ILE 105 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 3d53D1 ILE 106 H 0.09 0.48 0.22 -0.55 8.25 8.49 3d53D1 ILE 106 HA 0.10 0.28 0.95 -0.75 4.18 4.76 3d53D1 ILE 106 HB 0.13 -0.16 -0.03 -0.04 1.89 1.79 3d53D1 ILE 106 HG12 0.26 -0.14 -0.26 -0.04 1.49 1.31 3d53D1 ILE 106 HG13 0.52 -0.00 -0.15 -0.04 1.21 1.53 3d53D1 ILE 106 HG23 0.10 0.03 -0.08 -0.04 0.93 0.94 3d53D1 ILE 106 HD13 0.24 0.03 -0.15 -0.04 0.88 0.95 3d53D1 ALA 107 H 0.01 0.72 0.34 -0.55 8.40 8.92 3d53D1 ALA 107 HA -0.02 0.14 0.93 -0.75 4.34 4.63 3d53D1 ALA 107 HB3 -0.04 -0.01 -0.29 -0.04 1.41 1.03 3d53D1 VAL 108 H -0.10 0.51 0.31 -0.55 8.24 8.42 3d53D1 VAL 108 HA -0.41 0.31 0.92 -0.75 4.13 4.19 3d53D1 VAL 108 HB -0.66 0.05 0.13 -0.04 2.12 1.60 3d53D1 VAL 108 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.65 3d53D1 VAL 108 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.92 3d53D1 PRO 109 HA -0.12 0.18 0.63 -0.51 4.44 4.62 3d53D1 PRO 109 HB2 -0.05 0.03 0.02 -0.04 2.28 2.24 3d53D1 PRO 109 HB3 -0.07 0.01 0.13 -0.04 2.02 2.04 3d53D1 PRO 109 HG2 -0.23 -0.05 0.10 -0.04 2.03 1.81 3d53D1 PRO 109 HG3 -0.20 0.03 0.05 -0.04 2.03 1.86 3d53D1 PRO 109 HD2 -1.48 0.03 0.24 -0.04 3.68 2.43 3d53D1 PRO 109 HD3 -0.64 0.45 0.27 -0.04 3.65 3.69 3d53D1 THR 110 H -0.05 0.47 0.25 -0.55 8.28 8.40 3d53D1 THR 110 HA -0.02 0.18 0.46 -0.75 4.39 4.26 3d53D1 THR 110 HB -0.01 -0.10 0.08 -0.04 4.32 4.25 3d53D1 THR 110 HG23 -0.03 0.05 -0.27 -0.04 1.22 0.93 3d53D1 SER 111 H 0.00 0.18 0.08 -0.55 8.46 8.18 3d53D1 SER 111 HA 0.04 0.23 0.16 -0.75 4.49 4.17 3d53D1 SER 111 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 3d53D1 SER 111 HB3 -0.01 0.01 0.02 -0.04 3.93 3.91 3d53D1 LYS 112 H 0.00 0.04 -0.15 -0.55 8.42 7.76 3d53D1 LYS 112 HA 0.01 0.11 0.46 -0.75 4.32 4.15 3d53D1 LYS 112 HB2 -0.00 -0.08 -0.01 -0.04 1.87 1.73 3d53D1 LYS 112 HB3 -0.00 0.07 -0.09 -0.04 1.79 1.73 3d53D1 LYS 112 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 3d53D1 LYS 112 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.38 3d53D1 LYS 112 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 3d53D1 LYS 112 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 3d53D1 LYS 112 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3d53D1 LYS 112 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3d53D1 LEU 113 H 0.01 0.12 -0.64 -0.55 8.37 7.32 3d53D1 LEU 113 HA 0.02 0.17 0.72 -0.75 4.35 4.51 3d53D1 LEU 113 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 3d53D1 LEU 113 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 3d53D1 LEU 113 HG -0.01 -0.07 0.04 -0.04 1.64 1.55 3d53D1 LEU 113 HD13 -0.03 -0.02 0.12 -0.04 0.93 0.96 3d53D1 LEU 113 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3d53D1 ASP 114 H 0.07 0.60 -0.05 -0.55 8.40 8.47 3d53D1 ASP 114 HA 0.11 0.12 0.67 -0.75 4.63 4.77 3d53D1 ASP 114 HB2 0.19 0.08 -0.14 -0.04 2.71 2.80 3d53D1 ASP 114 HB3 0.34 0.04 0.10 -0.04 2.70 3.14 3d53D1 ILE 115 H 0.06 0.23 0.05 -0.55 8.25 8.04 3d53D1 ILE 115 HA 0.02 0.05 0.42 -0.75 4.18 3.91 3d53D1 ILE 115 HB 0.01 0.13 0.12 -0.04 1.89 2.11 3d53D1 ILE 115 HG12 -0.01 0.02 -0.00 -0.04 1.49 1.46 3d53D1 ILE 115 HG13 -0.04 -0.06 0.06 -0.04 1.21 1.13 3d53D1 ILE 115 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 3d53D1 ILE 115 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 3d53D1 THR 116 H 0.05 0.09 -0.34 -0.55 8.28 7.53 3d53D1 THR 116 HA -0.04 0.09 0.36 -0.75 4.39 4.05 3d53D1 THR 116 HB -0.11 0.03 0.09 -0.04 4.32 4.29 3d53D1 THR 116 HG23 -0.03 0.00 0.02 -0.04 1.22 1.16 3d53D1 PHE 117 H 0.17 0.48 -0.42 -0.55 8.34 8.01 3d53D1 PHE 117 HA 0.01 0.13 0.79 -0.75 4.62 4.79 3d53D1 PHE 117 HB2 -0.02 0.22 0.02 -0.04 3.15 3.33 3d53D1 PHE 117 HB3 -0.03 0.02 0.11 -0.04 3.06 3.12 3d53D1 PHE 117 HD2 -0.03 0.00 -0.00 -0.04 7.28 7.21 3d53D1 PHE 117 HE2 -0.22 -0.08 -0.06 -0.04 7.38 6.97 3d53D1 PHE 117 HZ -0.64 -0.08 -0.26 -0.04 7.32 6.29 3d53D1 ASP 118 H -0.05 0.49 -0.26 -0.55 8.40 8.03 3d53D1 ASP 118 HA -0.05 0.02 0.24 -0.75 4.63 4.09 3d53D1 ASP 118 HB2 -0.15 0.12 0.20 -0.04 2.71 2.85 3d53D1 ASP 118 HB3 -0.56 -0.02 0.07 -0.04 2.70 2.15 3d53D1 HIS 119 H -0.06 0.13 -0.37 -0.55 8.41 7.57 3d53D1 HIS 119 HA 0.02 0.15 0.52 -0.75 4.63 4.57 3d53D1 HIS 119 HB2 -0.00 0.04 -0.01 -0.04 3.26 3.25 3d53D1 HIS 119 HB3 0.00 -0.02 0.13 -0.04 3.20 3.26 3d53D1 HIS 119 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 3d53D1 HIS 119 HE1 0.00 0.00 -0.05 -0.04 7.75 7.66 3d53D1 ILE 120 H 0.09 0.44 -0.44 -0.55 8.25 7.79 3d53D1 ILE 120 HA 0.06 0.02 0.81 -0.75 4.18 4.31 3d53D1 ILE 120 HB 0.19 0.16 0.14 -0.04 1.89 2.33 3d53D1 ILE 120 HG12 0.06 0.07 -0.11 -0.04 1.49 1.46 3d53D1 ILE 120 HG13 0.07 -0.07 -0.13 -0.04 1.21 1.03 3d53D1 ILE 120 HG23 0.08 -0.03 -0.17 -0.04 0.93 0.77 3d53D1 ILE 120 HD13 0.12 -0.01 -0.04 -0.04 0.88 0.90 3d53D1 LYS 121 H 0.04 0.12 0.06 -0.55 8.42 8.09 3d53D1 LYS 121 HA 0.03 0.28 0.86 -0.75 4.32 4.73 3d53D1 LYS 121 HB2 0.03 -0.02 0.06 -0.04 1.87 1.91 3d53D1 LYS 121 HB3 0.02 -0.05 0.02 -0.04 1.79 1.73 3d53D1 LYS 121 HG2 0.03 -0.04 0.01 -0.04 1.46 1.41 3d53D1 LYS 121 HG3 0.03 0.10 -0.03 -0.04 1.46 1.52 3d53D1 LYS 121 HD2 0.07 -0.03 -0.39 -0.04 1.69 1.30 3d53D1 LYS 121 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.63 3d53D1 LYS 121 HE2 0.13 -0.04 0.00 -0.04 2.99 3.04 3d53D1 LYS 121 HE3 0.06 -0.07 -0.00 -0.04 2.99 2.93 3d53D1 GLU 122 H 0.01 0.10 0.16 -0.55 8.60 8.32 3d53D1 GLU 122 HA 0.00 0.34 0.88 -0.75 4.29 4.76 3d53D1 GLU 122 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.06 3d53D1 GLU 122 HB3 -0.02 -0.13 0.21 -0.04 1.99 2.01 3d53D1 GLU 122 HG2 0.01 0.07 -0.48 -0.04 2.34 1.90 3d53D1 GLU 122 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 3d53D1 LEU 123 H -0.04 0.22 0.18 -0.55 8.37 8.18 3d53D1 LEU 123 HA -0.12 0.11 0.37 -0.75 4.35 3.96 3d53D1 LEU 123 HB2 -0.11 -0.04 0.17 -0.04 1.64 1.62 3d53D1 LEU 123 HB3 -0.33 0.06 -0.08 -0.04 1.64 1.26 3d53D1 LEU 123 HG -0.64 0.03 -0.01 -0.04 1.64 0.98 3d53D1 LEU 123 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.74 3d53D1 LEU 123 HD23 0.14 0.01 0.06 -0.04 0.89 1.06 3d53D1 ASP 124 H -0.08 0.04 -0.16 -0.55 8.40 7.65 3d53D1 ASP 124 HA -0.12 0.15 0.43 -0.75 4.63 4.33 3d53D1 ASP 124 HB2 -0.05 -0.06 0.05 -0.04 2.71 2.61 3d53D1 ASP 124 HB3 -0.05 0.07 0.05 -0.04 2.70 2.74 3d53D1 ASP 125 H -0.04 0.17 -0.50 -0.55 8.40 7.49 3d53D1 ASP 125 HA -0.02 0.11 0.58 -0.75 4.63 4.55 3d53D1 ASP 125 HB2 0.01 0.14 0.14 -0.04 2.71 2.95 3d53D1 ASP 125 HB3 0.02 0.07 0.16 -0.04 2.70 2.90 3d53D1 LEU 126 H -0.06 0.30 -0.24 -0.55 8.37 7.82 3d53D1 LEU 126 HA -0.00 0.05 0.63 -0.75 4.35 4.27 3d53D1 LEU 126 HB2 -0.13 0.13 0.08 -0.04 1.64 1.68 3d53D1 LEU 126 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 3d53D1 LEU 126 HG -0.04 -0.01 0.00 -0.04 1.64 1.56 3d53D1 LEU 126 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 3d53D1 LEU 126 HD23 0.07 0.01 -0.07 -0.04 0.89 0.85 3d53D1 CYS 127 H -0.00 0.09 0.14 -0.55 8.50 8.19 3d53D1 CYS 127 HA -0.02 0.17 0.49 -0.75 4.58 4.46 3d53D1 CYS 127 HB2 -0.00 0.02 0.14 -0.04 2.97 3.09 3d53D1 CYS 127 HB3 -0.00 0.12 0.15 -0.04 2.97 3.20 3d53D1 GLU 128 H -0.02 0.20 0.19 -0.55 8.60 8.43 3d53D1 GLU 128 HA -0.03 0.12 0.31 -0.75 4.29 3.93 3d53D1 GLU 128 HB2 -0.01 0.08 0.15 -0.04 2.09 2.27 3d53D1 GLU 128 HB3 0.00 -0.03 0.15 -0.04 1.99 2.07 3d53D1 GLU 128 HG2 0.02 -0.02 -0.21 -0.04 2.34 2.09 3d53D1 GLU 128 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3d53D1 MET 129 H 0.01 0.09 -0.19 -0.55 8.47 7.83 3d53D1 MET 129 HA 0.04 0.11 0.39 -0.75 4.52 4.30 3d53D1 MET 129 HB2 0.02 0.00 0.07 -0.04 2.15 2.20 3d53D1 MET 129 HB3 0.02 0.03 -0.01 -0.04 2.03 2.03 3d53D1 MET 129 HG2 0.01 0.05 -0.01 -0.04 2.63 2.64 3d53D1 MET 129 HG3 0.02 0.01 -0.01 -0.04 2.56 2.54 3d53D1 MET 129 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 3d53D1 LEU 130 H 0.03 0.17 -0.19 -0.55 8.37 7.83 3d53D1 LEU 130 HA 0.06 0.12 0.61 -0.75 4.35 4.39 3d53D1 LEU 130 HB2 0.04 0.03 0.09 -0.04 1.64 1.76 3d53D1 LEU 130 HB3 0.03 0.09 0.11 -0.04 1.64 1.83 3d53D1 LEU 130 HG 0.08 -0.02 -0.35 -0.04 1.64 1.31 3d53D1 LEU 130 HD13 0.07 0.00 0.03 -0.04 0.93 0.99 3d53D1 LEU 130 HD23 0.06 0.00 -0.01 -0.04 0.89 0.89 3d53D1 LYS 131 H 0.03 0.40 -0.17 -0.55 8.42 8.11 3d53D1 LYS 131 HA 0.23 0.03 0.42 -0.75 4.32 4.24 3d53D1 LYS 131 HB2 -0.02 0.17 0.08 -0.04 1.87 2.07 3d53D1 LYS 131 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.70 3d53D1 LYS 131 HG2 -0.78 -0.06 -0.03 -0.04 1.46 0.55 3d53D1 LYS 131 HG3 -0.18 -0.05 -0.06 -0.04 1.46 1.13 3d53D1 LYS 131 HD2 -0.14 0.15 -0.41 -0.04 1.69 1.24 3d53D1 LYS 131 HD3 -0.20 -0.05 -0.07 -0.04 1.68 1.32 3d53D1 LYS 131 HE2 -0.58 -0.16 -0.12 -0.04 2.99 2.09 3d53D1 LYS 131 HE3 -0.34 0.18 0.01 -0.04 2.99 2.80 3d53D1 LYS 132 H 0.12 0.37 -0.24 -0.55 8.42 8.11 3d53D1 LYS 132 HA 0.22 0.03 0.40 -0.75 4.32 4.21 3d53D1 LYS 132 HB2 0.08 0.08 0.14 -0.04 1.87 2.13 3d53D1 LYS 132 HB3 0.10 -0.01 0.00 -0.04 1.79 1.84 3d53D1 LYS 132 HG2 0.11 -0.02 0.02 -0.04 1.46 1.53 3d53D1 LYS 132 HG3 0.10 0.13 0.07 -0.04 1.46 1.71 3d53D1 LYS 132 HD2 0.05 -0.06 -0.19 -0.04 1.69 1.45 3d53D1 LYS 132 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.62 3d53D1 LYS 132 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3d53D1 LYS 132 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 3d53D1 ARG 133 H 0.13 0.36 -0.31 -0.55 8.46 8.08 3d53D1 ARG 133 HA 0.14 0.04 0.48 -0.75 4.34 4.24 3d53D1 ARG 133 HB2 0.06 0.02 0.12 -0.04 1.90 2.06 3d53D1 ARG 133 HB3 0.09 0.09 0.22 -0.04 1.80 2.15 3d53D1 ARG 133 HG2 0.07 -0.02 -0.18 -0.04 1.67 1.49 3d53D1 ARG 133 HG3 0.07 -0.02 0.03 -0.04 1.67 1.70 3d53D1 ARG 133 HD2 0.03 0.03 0.03 -0.04 3.22 3.26 3d53D1 ARG 133 HD3 0.02 0.01 0.00 -0.04 3.22 3.22 3d53D1 ILE 134 H 0.21 0.51 -0.12 -0.55 8.25 8.30 3d53D1 ILE 134 HA 0.19 0.03 0.48 -0.75 4.18 4.13 3d53D1 ILE 134 HB 0.42 0.08 0.15 -0.04 1.89 2.49 3d53D1 ILE 134 HG12 0.17 -0.05 -0.05 -0.04 1.49 1.52 3d53D1 ILE 134 HG13 0.17 0.21 0.06 -0.04 1.21 1.61 3d53D1 ILE 134 HG23 0.34 -0.02 -0.13 -0.04 0.93 1.08 3d53D1 ILE 134 HD13 0.24 -0.03 -0.10 -0.04 0.88 0.96 3d53D1 VAL 135 H 0.30 0.54 -0.10 -0.55 8.24 8.43 3d53D1 VAL 135 HA 0.11 -0.02 0.40 -0.75 4.13 3.86 3d53D1 VAL 135 HB 0.23 0.11 0.14 -0.04 2.12 2.56 3d53D1 VAL 135 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 3d53D1 VAL 135 HG23 0.16 0.02 0.03 -0.04 0.95 1.12 3d53D1 HIS 136 H 0.29 0.55 -0.20 -0.55 8.41 8.51 3d53D1 HIS 136 HA 0.21 0.01 0.32 -0.75 4.63 4.42 3d53D1 HIS 136 HB2 0.13 0.05 0.12 -0.04 3.26 3.52 3d53D1 HIS 136 HB3 0.13 0.04 0.13 -0.04 3.20 3.45 3d53D1 HIS 136 HD2 0.07 -0.01 0.01 -0.04 6.97 6.99 3d53D1 HIS 136 HE1 -0.10 -0.02 -0.06 -0.04 7.75 7.53 3d53D1 PHE 137 H 0.30 0.56 -0.22 -0.55 8.34 8.43 3d53D1 PHE 137 HA -0.04 -0.00 0.50 -0.75 4.62 4.33 3d53D1 PHE 137 HB2 -0.11 0.06 0.15 -0.04 3.15 3.20 3d53D1 PHE 137 HB3 -0.24 0.10 0.21 -0.04 3.06 3.09 3d53D1 PHE 137 HD2 -1.08 0.00 -0.09 -0.04 7.28 6.07 3d53D1 PHE 137 HE2 -1.37 -0.03 -0.27 -0.04 7.38 5.67 3d53D1 PHE 137 HZ -1.43 0.03 -0.19 -0.04 7.32 5.70 3d53D1 PHE 138 H 0.18 0.54 -0.04 -0.55 8.34 8.47 3d53D1 PHE 138 HA -0.41 0.01 0.38 -0.75 4.62 3.84 3d53D1 PHE 138 HB2 -0.04 0.09 0.06 -0.04 3.15 3.21 3d53D1 PHE 138 HB3 -0.03 -0.04 -0.09 -0.04 3.06 2.85 3d53D1 PHE 138 HD2 -0.05 0.10 -0.04 -0.04 7.28 7.25 3d53D1 PHE 138 HE2 -0.08 -0.01 -0.08 -0.04 7.38 7.16 3d53D1 PHE 138 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 3d53D1 GLU 139 H 0.03 0.54 -0.19 -0.55 8.60 8.44 3d53D1 GLU 139 HA -0.06 0.19 0.50 -0.75 4.29 4.17 3d53D1 GLU 139 HB2 -0.20 0.07 0.09 -0.04 2.09 2.01 3d53D1 GLU 139 HB3 -0.37 -0.03 0.13 -0.04 1.99 1.68 3d53D1 GLU 139 HG2 -0.02 -0.15 0.01 -0.04 2.34 2.14 3d53D1 GLU 139 HG3 0.01 0.31 0.07 -0.04 2.34 2.69 3d53D1 HIS 140 H -0.13 0.33 -0.41 -0.55 8.41 7.67 3d53D1 HIS 140 HA -0.10 0.21 1.06 -0.75 4.63 5.05 3d53D1 HIS 140 HB2 -0.34 0.15 0.10 -0.04 3.26 3.14 3d53D1 HIS 140 HB3 -0.15 -0.11 0.11 -0.04 3.20 3.01 3d53D1 HIS 140 HD2 -0.84 0.19 0.08 -0.04 6.97 6.36 3d53D1 HIS 140 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.63 3d53D1 TYR 141 H -0.04 0.49 0.10 -0.55 8.29 8.28 3d53D1 TYR 141 HA -0.31 0.00 0.29 -0.75 4.56 3.79 3d53D1 TYR 141 HB2 -0.74 -0.06 0.05 -0.04 3.06 2.26 3d53D1 TYR 141 HB3 -1.56 0.15 0.07 -0.04 2.98 1.60 3d53D1 TYR 141 HD2 -0.40 0.06 -0.02 -0.04 7.15 6.74 3d53D1 TYR 141 HE2 0.03 0.02 -0.08 -0.04 6.85 6.78 3d53D1 LYS 142 H -0.28 0.18 -0.40 -0.55 8.42 7.37 3d53D1 LYS 142 HA -0.31 0.14 0.87 -0.75 4.32 4.27 3d53D1 LYS 142 HB2 -0.24 -0.03 -0.11 -0.04 1.87 1.45 3d53D1 LYS 142 HB3 -0.20 0.20 0.03 -0.04 1.79 1.77 3d53D1 LYS 142 HG2 -0.61 0.03 -0.13 -0.04 1.46 0.71 3d53D1 LYS 142 HG3 -1.41 -0.04 -0.26 -0.04 1.46 -0.29 3d53D1 LYS 142 HD2 -0.26 0.01 -0.26 -0.04 1.69 1.14 3d53D1 LYS 142 HD3 -0.24 -0.01 -0.17 -0.04 1.68 1.21 3d53D1 LYS 142 HE2 -0.22 0.02 -0.11 -0.04 2.99 2.63 3d53D1 LYS 142 HE3 -0.45 -0.01 -0.14 -0.04 2.99 2.35 3d53D1 ASP 143 H -0.09 0.46 -0.21 -0.55 8.40 8.02 3d53D1 ASP 143 HA -0.01 0.09 0.35 -0.75 4.63 4.31 3d53D1 ASP 143 HB2 0.00 0.04 0.15 -0.04 2.71 2.85 3d53D1 ASP 143 HB3 0.02 -0.04 0.02 -0.04 2.70 2.65 3d53D1 LEU 144 H -0.05 0.07 -0.30 -0.55 8.37 7.54 3d53D1 LEU 144 HA -0.01 0.20 0.75 -0.75 4.35 4.54 3d53D1 LEU 144 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.50 3d53D1 LEU 144 HB3 -0.01 0.02 0.13 -0.04 1.64 1.74 3d53D1 LEU 144 HG -0.01 -0.06 -0.11 -0.04 1.64 1.42 3d53D1 LEU 144 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.66 3d53D1 LEU 144 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.77 3d53D1 GLU 145 H -0.05 0.44 -0.41 -0.55 8.60 8.03 3d53D1 GLU 145 HA -0.03 0.09 0.84 -0.75 4.29 4.43 3d53D1 GLU 145 HB2 -0.09 -0.08 0.01 -0.04 2.09 1.89 3d53D1 GLU 145 HB3 -0.10 0.15 0.18 -0.04 1.99 2.18 3d53D1 GLU 145 HG2 -0.06 0.04 -0.20 -0.04 2.34 2.07 3d53D1 GLU 145 HG3 -0.04 -0.00 0.02 -0.04 2.34 2.27 3d53D1 LYS 146 H -0.01 0.14 0.14 -0.55 8.42 8.14 3d53D1 LYS 146 HA 0.01 0.06 0.40 -0.75 4.32 4.03 3d53D1 LYS 146 HB2 -0.00 -0.00 0.15 -0.04 1.87 1.97 3d53D1 LYS 146 HB3 0.01 0.00 0.02 -0.04 1.79 1.78 3d53D1 LYS 146 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 3d53D1 LYS 146 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 3d53D1 LYS 146 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.68 3d53D1 LYS 146 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3d53D1 LYS 146 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 3d53D1 LYS 146 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 3d53D1 GLY 147 H 0.05 0.16 0.14 -0.55 8.43 8.23 3d53D1 GLY 147 HA2 0.05 -0.02 0.35 -0.51 4.01 3.89 3d53D1 GLY 147 HA3 0.00 0.12 0.52 -0.51 4.01 4.15 3d53D1 LYS 148 H -0.00 0.41 -0.46 -0.55 8.42 7.82 3d53D1 LYS 148 HA -0.20 0.04 0.90 -0.75 4.32 4.31 3d53D1 LYS 148 HB2 -0.10 0.06 -0.03 -0.04 1.87 1.77 3d53D1 LYS 148 HB3 -0.16 -0.03 -0.07 -0.04 1.79 1.49 3d53D1 LYS 148 HG2 -0.14 -0.04 -0.08 -0.04 1.46 1.16 3d53D1 LYS 148 HG3 -0.08 0.02 -0.27 -0.04 1.46 1.09 3d53D1 LYS 148 HD2 -0.07 0.03 -0.07 -0.04 1.69 1.54 3d53D1 LYS 148 HD3 -0.11 -0.02 -0.07 -0.04 1.68 1.43 3d53D1 LYS 148 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.83 3d53D1 LYS 148 HE3 -0.09 -0.03 -0.06 -0.04 2.99 2.77 3d53D1 TRP 149 H -0.57 0.10 0.25 -0.55 7.97 7.20 3d53D1 TRP 149 HA -0.11 0.19 0.61 -0.75 4.62 4.56 3d53D1 TRP 149 HB2 -0.07 0.03 0.05 -0.04 3.23 3.20 3d53D1 TRP 149 HB3 -0.07 0.10 -0.08 -0.04 3.23 3.14 3d53D1 TRP 149 HD1 -0.04 0.02 -0.24 -0.04 7.22 6.92 3d53D1 TRP 149 HE1 -0.03 0.04 -0.04 -0.04 10.20 10.13 3d53D1 TRP 149 HE3 -0.05 0.02 -0.47 -0.04 7.59 7.04 3d53D1 TRP 149 HZ2 -0.03 0.03 -0.11 -0.04 7.44 7.29 3d53D1 TRP 149 HZ3 -0.04 0.02 -0.19 -0.04 7.13 6.88 3d53D1 TRP 149 HH2 -0.03 -0.01 -0.18 -0.04 7.19 6.92 3d53D1 VAL 150 H 0.25 0.33 0.15 -0.55 8.24 8.43 3d53D1 VAL 150 HA 0.08 0.20 0.80 -0.75 4.13 4.46 3d53D1 VAL 150 HB 0.16 0.30 0.07 -0.04 2.12 2.60 3d53D1 VAL 150 HG13 0.12 -0.06 -0.30 -0.04 0.97 0.68 3d53D1 VAL 150 HG23 0.08 -0.05 -0.22 -0.04 0.95 0.73 3d53D1 LYS 151 H 0.24 0.74 0.33 -0.55 8.42 9.18 3d53D1 LYS 151 HA 0.06 0.15 0.85 -0.75 4.32 4.62 3d53D1 LYS 151 HB2 0.23 -0.04 0.10 -0.04 1.87 2.13 3d53D1 LYS 151 HB3 0.05 0.05 0.03 -0.04 1.79 1.88 3d53D1 LYS 151 HG2 -0.05 0.05 0.01 -0.04 1.46 1.43 3d53D1 LYS 151 HG3 0.23 -0.05 -0.41 -0.04 1.46 1.18 3d53D1 LYS 151 HD2 -0.09 -0.01 -0.08 -0.04 1.69 1.47 3d53D1 LYS 151 HD3 -0.14 -0.00 -0.04 -0.04 1.68 1.46 3d53D1 LYS 151 HE2 -0.42 0.02 -0.05 -0.04 2.99 2.50 3d53D1 LYS 151 HE3 -1.22 -0.01 -0.12 -0.04 2.99 1.60 3d53D1 VAL 152 H -0.01 0.18 0.12 -0.55 8.24 7.98 3d53D1 VAL 152 HA -0.10 0.11 0.90 -0.75 4.13 4.29 3d53D1 VAL 152 HB -0.06 -0.00 0.12 -0.04 2.12 2.14 3d53D1 VAL 152 HG13 -0.29 0.01 -0.09 -0.04 0.97 0.56 3d53D1 VAL 152 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 3d53D1 THR 153 H -0.11 0.73 0.38 -0.55 8.28 8.73 3d53D1 THR 153 HA -0.02 0.13 0.69 -0.75 4.39 4.44 3d53D1 THR 153 HB -0.06 -0.08 -0.07 -0.04 4.32 4.07 3d53D1 THR 153 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 3d53D1 GLY 154 H -0.18 0.33 0.30 -0.55 8.43 8.33 3d53D1 GLY 154 HA2 -0.10 0.08 0.35 -0.51 4.01 3.83 3d53D1 GLY 154 HA3 -0.00 0.09 0.46 -0.51 4.01 4.04 3d53D1 TRP 155 H 0.24 0.24 0.24 -0.55 7.97 8.14 3d53D1 TRP 155 HA 0.01 0.24 1.12 -0.75 4.62 5.24 3d53D1 TRP 155 HB2 0.02 -0.04 0.06 -0.04 3.23 3.23 3d53D1 TRP 155 HB3 0.02 0.04 0.16 -0.04 3.23 3.41 3d53D1 TRP 155 HD1 0.03 -0.00 -0.04 -0.04 7.22 7.16 3d53D1 TRP 155 HE1 0.04 0.04 -0.07 -0.04 10.20 10.16 3d53D1 TRP 155 HE3 0.02 0.09 -0.03 -0.04 7.59 7.63 3d53D1 TRP 155 HZ2 0.06 0.12 0.01 -0.04 7.44 7.59 3d53D1 TRP 155 HZ3 0.03 -0.02 -0.09 -0.04 7.13 7.01 3d53D1 TRP 155 HH2 0.07 0.00 0.00 -0.04 7.19 7.22 3d53D1 GLY 156 H 0.24 0.50 0.35 -0.55 8.43 8.97 3d53D1 GLY 156 HA2 0.11 0.17 0.76 -0.51 4.01 4.54 3d53D1 GLY 156 HA3 0.09 0.04 0.36 -0.51 4.01 3.99 3d53D1 ASP 157 H 0.06 0.13 0.16 -0.55 8.40 8.21 3d53D1 ASP 157 HA 0.05 0.17 0.54 -0.75 4.63 4.64 3d53D1 ASP 157 HB2 0.02 -0.04 0.30 -0.04 2.71 2.95 3d53D1 ASP 157 HB3 0.03 0.11 0.18 -0.04 2.70 2.97 3d53D1 LYS 158 H 0.02 0.20 0.24 -0.55 8.42 8.33 3d53D1 LYS 158 HA 0.03 0.04 0.09 -0.75 4.32 3.73 3d53D1 LYS 158 HB2 0.02 0.25 0.20 -0.04 1.87 2.30 3d53D1 LYS 158 HB3 0.02 -0.07 0.17 -0.04 1.79 1.87 3d53D1 LYS 158 HG2 0.01 -0.12 -0.28 -0.04 1.46 1.04 3d53D1 LYS 158 HG3 0.01 0.19 -0.06 -0.04 1.46 1.57 3d53D1 LYS 158 HD2 0.01 -0.09 0.04 -0.04 1.69 1.61 3d53D1 LYS 158 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 3d53D1 LYS 158 HE2 0.01 0.15 0.17 -0.04 2.99 3.28 3d53D1 LYS 158 HE3 0.01 0.13 0.28 -0.04 2.99 3.37 3d53D1 VAL 159 H 0.02 0.08 -0.08 -0.55 8.24 7.72 3d53D1 VAL 159 HA 0.02 0.15 0.45 -0.75 4.13 4.00 3d53D1 VAL 159 HB 0.02 -0.06 0.09 -0.04 2.12 2.12 3d53D1 VAL 159 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 3d53D1 VAL 159 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 3d53D1 LYS 160 H 0.03 0.03 -0.32 -0.55 8.42 7.60 3d53D1 LYS 160 HA 0.02 0.11 0.45 -0.75 4.32 4.15 3d53D1 LYS 160 HB2 0.05 0.04 -0.05 -0.04 1.87 1.86 3d53D1 LYS 160 HB3 0.04 0.04 -0.12 -0.04 1.79 1.70 3d53D1 LYS 160 HG2 0.03 0.06 0.01 -0.04 1.46 1.51 3d53D1 LYS 160 HG3 0.03 -0.08 0.03 -0.04 1.46 1.40 3d53D1 LYS 160 HD2 0.05 -0.07 0.04 -0.04 1.69 1.66 3d53D1 LYS 160 HD3 0.03 0.04 -0.03 -0.04 1.68 1.67 3d53D1 LYS 160 HE2 0.02 0.04 -0.01 -0.04 2.99 2.99 3d53D1 LYS 160 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3d53D1 ALA 161 H 0.03 0.24 -0.46 -0.55 8.40 7.67 3d53D1 ALA 161 HA 0.03 0.05 0.46 -0.75 4.34 4.12 3d53D1 ALA 161 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 3d53D1 GLU 162 H 0.02 0.60 -0.04 -0.55 8.60 8.63 3d53D1 GLU 162 HA 0.01 0.05 0.38 -0.75 4.29 3.98 3d53D1 GLU 162 HB2 0.01 0.03 0.17 -0.04 2.09 2.26 3d53D1 GLU 162 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3d53D1 GLU 162 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 3d53D1 GLU 162 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 3d53D1 THR 163 H 0.01 0.46 -0.20 -0.55 8.28 8.00 3d53D1 THR 163 HA 0.01 0.06 0.51 -0.75 4.39 4.22 3d53D1 THR 163 HB 0.01 0.04 0.09 -0.04 4.32 4.42 3d53D1 THR 163 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 3d53D1 LEU 164 H 0.01 0.32 -0.34 -0.55 8.37 7.82 3d53D1 LEU 164 HA 0.01 0.02 0.37 -0.75 4.35 3.99 3d53D1 LEU 164 HB2 0.02 0.29 0.24 -0.04 1.64 2.14 3d53D1 LEU 164 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 3d53D1 LEU 164 HG 0.01 -0.03 0.01 -0.04 1.64 1.58 3d53D1 LEU 164 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 3d53D1 LEU 164 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.78 3d53D1 ILE 165 H 0.01 0.54 -0.11 -0.55 8.25 8.15 3d53D1 ILE 165 HA 0.01 0.02 0.46 -0.75 4.18 3.92 3d53D1 ILE 165 HB 0.01 0.05 0.11 -0.04 1.89 2.02 3d53D1 ILE 165 HG12 0.01 0.00 -0.03 -0.04 1.49 1.43 3d53D1 ILE 165 HG13 0.01 -0.02 0.00 -0.04 1.21 1.16 3d53D1 ILE 165 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 3d53D1 ILE 165 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.68 3d53D1 LYS 166 H 0.01 0.51 -0.18 -0.55 8.42 8.20 3d53D1 LYS 166 HA 0.00 0.03 0.51 -0.75 4.32 4.11 3d53D1 LYS 166 HB2 0.00 0.02 0.15 -0.04 1.87 2.00 3d53D1 LYS 166 HB3 0.01 0.07 0.27 -0.04 1.79 2.09 3d53D1 LYS 166 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.38 3d53D1 LYS 166 HG3 0.00 -0.00 -0.27 -0.04 1.46 1.15 3d53D1 LYS 166 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 3d53D1 LYS 166 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 3d53D1 LYS 166 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3d53D1 LYS 166 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 3d53D1 GLU 167 H 0.00 0.66 -0.04 -0.55 8.60 8.68 3d53D1 GLU 167 HA 0.00 0.02 0.51 -0.75 4.29 4.06 3d53D1 GLU 167 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 3d53D1 GLU 167 HB3 0.00 -0.03 0.07 -0.04 1.99 2.00 3d53D1 GLU 167 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 3d53D1 GLU 167 HG3 0.00 0.41 0.14 -0.04 2.34 2.86 3d53D1 GLY 168 H 0.00 0.32 -0.38 -0.55 8.43 7.83 3d53D1 GLY 168 HA2 0.00 0.38 0.55 -0.51 4.01 4.44 3d53D1 GLY 168 HA3 0.01 -0.00 0.27 -0.51 4.01 3.77 3d53D1 ILE 169 H 0.00 0.50 0.02 -0.55 8.25 8.23 3d53D1 ILE 169 HA 0.00 0.23 0.67 -0.75 4.18 4.33 3d53D1 ILE 169 HB 0.00 0.06 0.21 -0.04 1.89 2.12 3d53D1 ILE 169 HG12 0.00 0.03 0.08 -0.04 1.49 1.56 3d53D1 ILE 169 HG13 0.00 0.06 0.11 -0.04 1.21 1.34 3d53D1 ILE 169 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 3d53D1 ILE 169 HD13 0.00 -0.04 -0.05 -0.04 0.88 0.75 3d53D1 ASP 170 H 0.00 0.51 -0.06 -0.55 8.40 8.31 3d53D1 ASP 170 HA -0.00 0.03 0.45 -0.75 4.63 4.36 3d53D1 ASP 170 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 3d53D1 ASP 170 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.62 3d53D1 ARG 171 H -0.00 0.41 -0.24 -0.55 8.46 8.08 3d53D1 ARG 171 HA -0.00 -0.01 0.45 -0.75 4.34 4.02 3d53D1 ARG 171 HB2 -0.00 0.15 0.20 -0.04 1.90 2.20 3d53D1 ARG 171 HB3 -0.00 0.08 0.14 -0.04 1.80 1.98 3d53D1 ARG 171 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.55 3d53D1 ARG 171 HG3 -0.01 -0.09 0.04 -0.04 1.67 1.58 3d53D1 ARG 171 HD2 -0.01 0.27 -0.28 -0.04 3.22 3.15 3d53D1 ARG 171 HD3 -0.01 -0.03 -0.15 -0.04 3.22 2.99 3d53D1 ASN 172 H -0.00 0.30 -0.41 -0.55 8.53 7.87 3d53D1 ASN 172 HA -0.01 0.06 0.34 -0.75 4.76 4.40 3d53D1 ASN 172 HB2 -0.00 -0.16 -0.23 -0.04 2.88 2.45 3d53D1 ASN 172 HB3 -0.00 0.24 0.07 -0.04 2.79 3.06 3d53D1 ASN 172 HD21 -0.00 -0.09 0.02 -0.04 7.03 6.92 3d53D1 ASN 172 HD22 -0.00 0.11 0.06 -0.04 7.74 7.86