============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 6 1.040 5.230 9.426 12.381 -99.200 -91.000 TRP6 6 1.020 7.266 8.520 13.139 -99.200 -91.000 PHE 13 1.000 4.399 11.029 8.516 -99.200 -91.000 HIS 18 0.900 -5.513 15.356 16.611 -99.200 -91.000 PHE 21 1.000 -6.756 11.222 7.977 -99.200 -91.000 TYR 24 0.840 2.712 5.545 8.525 -99.200 -91.000 HIS 37 0.900 -7.852 7.945 3.541 -99.200 -91.000 TYR 39 0.840 -10.869 13.688 5.093 -99.200 -91.000 PHE 43 1.000 -12.878 21.760 8.194 -99.200 -91.000 HIS 52 0.900 2.153 22.744 2.852 -99.200 -91.000 PHE 58 1.000 6.636 10.801 -1.398 -99.200 -91.000 HIS 60 0.900 8.988 8.708 9.023 -99.200 -91.000 HIS 64 0.900 13.015 7.804 9.907 -99.200 -91.000 TYR 74 0.840 -2.604 15.223 -3.416 -99.200 -91.000 PHE 79 1.000 4.331 14.957 -3.107 -99.200 -91.000 TRP 86 1.040 9.476 14.817 -2.743 -99.200 -91.000 TRP6 86 1.020 10.935 14.195 -0.978 -99.200 -91.000 HIS 91 0.900 9.458 -1.916 -4.007 -99.200 -91.000 PHE 95 1.000 4.299 4.424 -10.434 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmtA1 PRO 5 HA -0.19 -0.05 0.19 -0.51 4.44 3.88 1xmtA1 PRO 5 HB2 -0.17 0.08 -0.12 -0.04 2.28 2.04 1xmtA1 PRO 5 HB3 -0.23 -0.05 0.03 -0.04 2.02 1.73 1xmtA1 PRO 5 HG2 0.02 -0.00 -0.01 -0.04 2.03 1.99 1xmtA1 PRO 5 HG3 0.05 -0.02 0.01 -0.04 2.03 2.03 1xmtA1 PRO 5 HD2 -0.01 -0.01 0.03 -0.04 3.68 3.64 1xmtA1 PRO 5 HD3 0.01 -0.02 0.02 -0.04 3.65 3.62 1xmtA1 PRO 6 HA -0.08 0.03 0.37 -0.51 4.44 4.25 1xmtA1 PRO 6 HB2 -0.08 0.01 -0.07 -0.04 2.28 2.10 1xmtA1 PRO 6 HB3 -0.08 0.02 0.08 -0.04 2.02 2.00 1xmtA1 PRO 6 HG2 -0.31 0.00 -0.06 -0.04 2.03 1.62 1xmtA1 PRO 6 HG3 -0.16 0.03 -0.02 -0.04 2.03 1.83 1xmtA1 PRO 6 HD2 -1.36 0.09 0.13 -0.04 3.68 2.50 1xmtA1 PRO 6 HD3 -0.42 0.16 0.13 -0.04 3.65 3.48 1xmtA1 LYS 7 H -0.03 0.05 0.18 -0.55 8.42 8.06 1xmtA1 LYS 7 HA -0.01 0.19 0.63 -0.75 4.32 4.37 1xmtA1 LYS 7 HB2 -0.01 0.04 0.14 -0.04 1.87 2.00 1xmtA1 LYS 7 HB3 -0.00 -0.14 0.14 -0.04 1.79 1.74 1xmtA1 LYS 7 HG2 0.03 0.00 -0.24 -0.04 1.46 1.21 1xmtA1 LYS 7 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1xmtA1 LYS 7 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1xmtA1 LYS 7 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 1xmtA1 LYS 7 HE2 0.04 0.06 -0.05 -0.04 2.99 3.00 1xmtA1 LYS 7 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1xmtA1 ILE 8 H 0.03 0.28 0.21 -0.55 8.25 8.22 1xmtA1 ILE 8 HA 0.06 0.20 0.82 -0.75 4.18 4.51 1xmtA1 ILE 8 HB 0.06 0.02 0.05 -0.04 1.89 1.99 1xmtA1 ILE 8 HG12 -0.01 0.00 -0.26 -0.04 1.49 1.18 1xmtA1 ILE 8 HG13 0.04 0.00 -0.30 -0.04 1.21 0.90 1xmtA1 ILE 8 HG23 0.17 -0.01 -0.19 -0.04 0.93 0.86 1xmtA1 ILE 8 HD13 0.03 -0.00 -0.39 -0.04 0.88 0.47 1xmtA1 VAL 9 H 0.12 0.71 0.29 -0.55 8.24 8.82 1xmtA1 VAL 9 HA 0.18 0.20 0.93 -0.75 4.13 4.69 1xmtA1 VAL 9 HB 0.09 0.01 0.01 -0.04 2.12 2.19 1xmtA1 VAL 9 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.78 1xmtA1 VAL 9 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 1xmtA1 TRP 10 H 0.29 0.20 0.14 -0.55 7.97 8.05 1xmtA1 TRP 10 HA -0.35 0.18 0.90 -0.75 4.62 4.60 1xmtA1 TRP 10 HB2 0.07 0.04 0.01 -0.04 3.23 3.31 1xmtA1 TRP 10 HB3 -0.02 -0.01 0.19 -0.04 3.23 3.35 1xmtA1 TRP 10 HD1 -1.03 0.18 -0.18 -0.04 7.22 6.16 1xmtA1 TRP 10 HE1 -0.25 0.00 -0.17 -0.04 10.20 9.74 1xmtA1 TRP 10 HE3 0.08 -0.00 0.01 -0.04 7.59 7.64 1xmtA1 TRP 10 HZ2 -0.12 0.02 -0.06 -0.04 7.44 7.25 1xmtA1 TRP 10 HZ3 0.14 0.03 -0.01 -0.04 7.13 7.24 1xmtA1 TRP 10 HH2 0.06 0.04 -0.03 -0.04 7.19 7.22 1xmtA1 ASN 11 H -0.04 0.78 0.23 -0.55 8.53 8.96 1xmtA1 ASN 11 HA -0.22 0.10 0.84 -0.75 4.76 4.73 1xmtA1 ASN 11 HB2 -0.02 0.05 -0.07 -0.04 2.88 2.80 1xmtA1 ASN 11 HB3 -0.08 0.07 0.12 -0.04 2.79 2.86 1xmtA1 ASN 11 HD21 -0.08 0.03 -0.05 -0.04 7.03 6.88 1xmtA1 ASN 11 HD22 0.03 0.06 -0.06 -0.04 7.74 7.72 1xmtA1 GLU 12 H -0.74 0.30 -0.03 -0.55 8.60 7.59 1xmtA1 GLU 12 HA -0.41 0.09 0.52 -0.75 4.29 3.73 1xmtA1 GLU 12 HB2 -0.52 -0.02 0.11 -0.04 2.09 1.62 1xmtA1 GLU 12 HB3 -0.38 0.05 -0.00 -0.04 1.99 1.62 1xmtA1 GLU 12 HG2 -2.16 -0.00 -0.02 -0.04 2.34 0.12 1xmtA1 GLU 12 HG3 -1.67 0.04 0.02 -0.04 2.34 0.70 1xmtA1 GLY 13 H -0.25 0.08 -0.15 -0.55 8.43 7.57 1xmtA1 GLY 13 HA2 -0.15 0.09 0.34 -0.51 4.01 3.79 1xmtA1 GLY 13 HA3 -0.15 0.03 0.28 -0.51 4.01 3.66 1xmtA1 LYS 14 H -0.19 0.13 -0.47 -0.55 8.42 7.34 1xmtA1 LYS 14 HA -0.16 0.25 0.91 -0.75 4.32 4.56 1xmtA1 LYS 14 HB2 -0.17 -0.01 0.00 -0.04 1.87 1.64 1xmtA1 LYS 14 HB3 -0.22 0.02 0.10 -0.04 1.79 1.64 1xmtA1 LYS 14 HG2 -0.15 0.09 -0.15 -0.04 1.46 1.21 1xmtA1 LYS 14 HG3 -0.15 -0.10 -0.18 -0.04 1.46 0.99 1xmtA1 LYS 14 HD2 -0.18 -0.01 -0.06 -0.04 1.69 1.41 1xmtA1 LYS 14 HD3 -0.21 0.02 -0.03 -0.04 1.68 1.41 1xmtA1 LYS 14 HE2 -0.15 0.01 -0.05 -0.04 2.99 2.77 1xmtA1 LYS 14 HE3 -0.15 -0.02 -0.07 -0.04 2.99 2.70 1xmtA1 ARG 15 H -0.22 0.45 -0.26 -0.55 8.46 7.88 1xmtA1 ARG 15 HA -0.45 -0.02 0.39 -0.75 4.34 3.51 1xmtA1 ARG 15 HB2 -0.39 0.06 0.24 -0.04 1.90 1.77 1xmtA1 ARG 15 HB3 -0.94 0.02 0.28 -0.04 1.80 1.12 1xmtA1 ARG 15 HG2 -0.14 -0.02 0.10 -0.04 1.67 1.57 1xmtA1 ARG 15 HG3 -0.18 0.02 -0.12 -0.04 1.67 1.35 1xmtA1 ARG 15 HD2 -0.13 0.00 0.02 -0.04 3.22 3.07 1xmtA1 ARG 15 HD3 -0.09 -0.06 0.13 -0.04 3.22 3.16 1xmtA1 ARG 16 H -0.18 0.48 0.01 -0.55 8.46 8.22 1xmtA1 ARG 16 HA 0.03 0.20 0.93 -0.75 4.34 4.75 1xmtA1 ARG 16 HB2 0.13 0.04 -0.03 -0.04 1.90 1.99 1xmtA1 ARG 16 HB3 -0.10 0.12 -0.25 -0.04 1.80 1.53 1xmtA1 ARG 16 HG2 -0.15 -0.08 -0.22 -0.04 1.67 1.17 1xmtA1 ARG 16 HG3 -0.02 -0.09 -0.34 -0.04 1.67 1.18 1xmtA1 ARG 16 HD2 -0.25 -0.05 -0.12 -0.04 3.22 2.75 1xmtA1 ARG 16 HD3 -0.40 -0.03 -0.18 -0.04 3.22 2.57 1xmtA1 PHE 17 H 0.41 0.50 0.35 -0.55 8.34 9.05 1xmtA1 PHE 17 HA 0.21 0.27 0.96 -0.75 4.62 5.31 1xmtA1 PHE 17 HB2 0.07 -0.06 0.14 -0.04 3.15 3.26 1xmtA1 PHE 17 HB3 0.06 0.02 0.00 -0.04 3.06 3.10 1xmtA1 PHE 17 HD2 0.07 0.02 -0.14 -0.04 7.28 7.19 1xmtA1 PHE 17 HE2 -0.61 0.01 -0.12 -0.04 7.38 6.61 1xmtA1 PHE 17 HZ -1.70 0.04 -0.09 -0.04 7.32 5.52 1xmtA1 GLU 18 H 0.21 0.62 0.34 -0.55 8.60 9.22 1xmtA1 GLU 18 HA 0.20 0.18 1.10 -0.75 4.29 5.01 1xmtA1 GLU 18 HB2 0.19 0.03 0.05 -0.04 2.09 2.31 1xmtA1 GLU 18 HB3 0.18 -0.01 -0.33 -0.04 1.99 1.80 1xmtA1 GLU 18 HG2 0.10 -0.05 -0.13 -0.04 2.34 2.22 1xmtA1 GLU 18 HG3 0.08 0.11 -0.24 -0.04 2.34 2.25 1xmtA1 THR 19 H 0.09 0.47 0.27 -0.55 8.28 8.57 1xmtA1 THR 19 HA 0.02 0.34 0.83 -0.75 4.39 4.83 1xmtA1 THR 19 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 1xmtA1 THR 19 HG23 -0.01 0.05 0.04 -0.04 1.22 1.26 1xmtA1 GLU 20 H -0.03 0.28 0.22 -0.55 8.60 8.52 1xmtA1 GLU 20 HA -0.11 0.14 0.22 -0.75 4.29 3.78 1xmtA1 GLU 20 HB2 -0.04 -0.04 0.15 -0.04 2.09 2.12 1xmtA1 GLU 20 HB3 -0.07 0.04 0.02 -0.04 1.99 1.94 1xmtA1 GLU 20 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 1xmtA1 GLU 20 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.34 1xmtA1 ASP 21 H -0.06 0.01 -0.21 -0.55 8.40 7.59 1xmtA1 ASP 21 HA -0.14 0.22 0.62 -0.75 4.63 4.57 1xmtA1 ASP 21 HB2 0.06 0.07 0.14 -0.04 2.71 2.94 1xmtA1 ASP 21 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 1xmtA1 HIS 22 H -0.15 0.58 -0.56 -0.55 8.41 7.73 1xmtA1 HIS 22 HA 0.08 0.10 0.21 -0.75 4.63 4.26 1xmtA1 HIS 22 HB2 0.05 0.10 0.06 -0.04 3.26 3.44 1xmtA1 HIS 22 HB3 0.01 -0.05 0.07 -0.04 3.20 3.20 1xmtA1 HIS 22 HD2 0.03 0.05 -0.19 -0.04 6.97 6.81 1xmtA1 HIS 22 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.59 1xmtA1 GLU 23 H 0.12 -0.08 -0.49 -0.55 8.60 7.61 1xmtA1 GLU 23 HA 0.27 0.17 0.24 -0.75 4.29 4.22 1xmtA1 GLU 23 HB2 0.07 -0.09 -0.03 -0.04 2.09 1.99 1xmtA1 GLU 23 HB3 0.13 -0.03 -0.03 -0.04 1.99 2.01 1xmtA1 GLU 23 HG2 0.19 0.25 -0.14 -0.04 2.34 2.60 1xmtA1 GLU 23 HG3 0.23 -0.04 -0.04 -0.04 2.34 2.45 1xmtA1 ALA 24 H 0.10 -0.02 -0.00 -0.55 8.40 7.92 1xmtA1 ALA 24 HA -0.14 0.36 0.95 -0.75 4.34 4.75 1xmtA1 ALA 24 HB3 -0.15 -0.04 0.10 -0.04 1.41 1.28 1xmtA1 PHE 25 H -0.46 0.58 0.38 -0.55 8.34 8.29 1xmtA1 PHE 25 HA 0.05 0.17 0.91 -0.75 4.62 4.99 1xmtA1 PHE 25 HB2 0.05 0.09 -0.00 -0.04 3.15 3.25 1xmtA1 PHE 25 HB3 0.07 0.04 -0.30 -0.04 3.06 2.82 1xmtA1 PHE 25 HD2 0.07 0.03 -0.46 -0.04 7.28 6.87 1xmtA1 PHE 25 HE2 0.08 0.01 -0.12 -0.04 7.38 7.31 1xmtA1 PHE 25 HZ -0.04 -0.02 -0.09 -0.04 7.32 7.14 1xmtA1 ILE 26 H 0.29 0.72 0.40 -0.55 8.25 9.11 1xmtA1 ILE 26 HA 0.06 0.23 1.02 -0.75 4.18 4.73 1xmtA1 ILE 26 HB 0.00 -0.07 -0.00 -0.04 1.89 1.77 1xmtA1 ILE 26 HG12 0.16 0.07 -0.18 -0.04 1.49 1.50 1xmtA1 ILE 26 HG13 0.07 0.00 -0.05 -0.04 1.21 1.19 1xmtA1 ILE 26 HG23 0.20 0.02 0.01 -0.04 0.93 1.11 1xmtA1 ILE 26 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 1xmtA1 GLU 27 H 0.21 0.64 0.40 -0.55 8.60 9.30 1xmtA1 GLU 27 HA 0.06 0.34 1.18 -0.75 4.29 5.12 1xmtA1 GLU 27 HB2 0.23 0.00 0.14 -0.04 2.09 2.41 1xmtA1 GLU 27 HB3 0.02 0.00 0.13 -0.04 1.99 2.10 1xmtA1 GLU 27 HG2 0.03 0.12 -0.06 -0.04 2.34 2.38 1xmtA1 GLU 27 HG3 0.57 -0.09 -0.08 -0.04 2.34 2.70 1xmtA1 TYR 28 H -0.46 0.75 0.44 -0.55 8.29 8.46 1xmtA1 TYR 28 HA 0.07 0.14 1.18 -0.75 4.56 5.19 1xmtA1 TYR 28 HB2 0.05 -0.00 -0.08 -0.04 3.06 2.98 1xmtA1 TYR 28 HB3 0.09 -0.07 -0.25 -0.04 2.98 2.70 1xmtA1 TYR 28 HD2 0.12 -0.05 -0.39 -0.04 7.15 6.78 1xmtA1 TYR 28 HE2 -0.08 -0.03 -0.23 -0.04 6.85 6.47 1xmtA1 LYS 29 H 0.20 0.57 0.38 -0.55 8.42 9.03 1xmtA1 LYS 29 HA 0.10 0.12 0.81 -0.75 4.32 4.59 1xmtA1 LYS 29 HB2 0.04 0.00 -0.00 -0.04 1.87 1.86 1xmtA1 LYS 29 HB3 0.06 0.00 0.13 -0.04 1.79 1.94 1xmtA1 LYS 29 HG2 0.05 0.11 -0.19 -0.04 1.46 1.38 1xmtA1 LYS 29 HG3 0.03 0.02 0.08 -0.04 1.46 1.54 1xmtA1 LYS 29 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1xmtA1 LYS 29 HD3 0.02 -0.05 -0.04 -0.04 1.68 1.57 1xmtA1 LYS 29 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1xmtA1 LYS 29 HE3 0.02 0.05 0.01 -0.04 2.99 3.02 1xmtA1 MET 30 H 0.17 0.16 0.17 -0.55 8.47 8.41 1xmtA1 MET 30 HA 0.09 0.32 1.08 -0.75 4.52 5.26 1xmtA1 MET 30 HB2 0.11 -0.04 0.13 -0.04 2.15 2.30 1xmtA1 MET 30 HB3 0.08 -0.02 0.03 -0.04 2.03 2.08 1xmtA1 MET 30 HG2 0.33 -0.05 -0.02 -0.04 2.63 2.84 1xmtA1 MET 30 HG3 0.15 0.03 -0.01 -0.04 2.56 2.69 1xmtA1 MET 30 HE3 0.01 0.02 -0.20 -0.04 2.10 1.88 1xmtA1 ARG 31 H 0.04 0.80 0.38 -0.55 8.46 9.13 1xmtA1 ARG 31 HA 0.03 0.12 0.80 -0.75 4.34 4.54 1xmtA1 ARG 31 HB2 0.02 0.02 -0.04 -0.04 1.90 1.86 1xmtA1 ARG 31 HB3 0.01 0.00 0.09 -0.04 1.80 1.86 1xmtA1 ARG 31 HG2 0.02 0.00 -0.32 -0.04 1.67 1.33 1xmtA1 ARG 31 HG3 0.03 0.07 -0.39 -0.04 1.67 1.34 1xmtA1 ARG 31 HD2 -0.01 -0.01 -0.11 -0.04 3.22 3.04 1xmtA1 ARG 31 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1xmtA1 ASN 32 H 0.02 0.18 0.16 -0.55 8.53 8.35 1xmtA1 ASN 32 HA 0.02 0.06 0.35 -0.75 4.76 4.45 1xmtA1 ASN 32 HB2 0.04 -0.00 -0.08 -0.04 2.88 2.79 1xmtA1 ASN 32 HB3 0.04 0.08 -0.06 -0.04 2.79 2.81 1xmtA1 ASN 32 HD21 0.04 0.04 0.00 -0.04 7.03 7.07 1xmtA1 ASN 32 HD22 0.06 0.01 -0.02 -0.04 7.74 7.75 1xmtA1 ASN 33 H 0.03 0.07 -0.02 -0.55 8.53 8.06 1xmtA1 ASN 33 HA 0.03 0.02 0.30 -0.75 4.76 4.35 1xmtA1 ASN 33 HB2 0.02 0.17 -0.17 -0.04 2.88 2.87 1xmtA1 ASN 33 HB3 0.03 0.05 0.19 -0.04 2.79 3.01 1xmtA1 ASN 33 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1xmtA1 ASN 33 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 1xmtA1 GLY 34 H 0.04 -0.03 -0.52 -0.55 8.43 7.38 1xmtA1 GLY 34 HA2 0.05 -0.07 0.19 -0.51 4.01 3.67 1xmtA1 GLY 34 HA3 0.05 0.10 0.27 -0.51 4.01 3.91 1xmtA1 LYS 35 H 0.03 0.37 -0.27 -0.55 8.42 7.99 1xmtA1 LYS 35 HA 0.02 0.21 0.63 -0.75 4.32 4.43 1xmtA1 LYS 35 HB2 0.03 -0.00 0.14 -0.04 1.87 2.00 1xmtA1 LYS 35 HB3 0.02 -0.06 0.17 -0.04 1.79 1.88 1xmtA1 LYS 35 HG2 0.02 0.02 0.03 -0.04 1.46 1.50 1xmtA1 LYS 35 HG3 0.03 0.13 -0.03 -0.04 1.46 1.55 1xmtA1 LYS 35 HD2 0.02 -0.01 0.05 -0.04 1.69 1.72 1xmtA1 LYS 35 HD3 0.02 -0.06 0.05 -0.04 1.68 1.64 1xmtA1 LYS 35 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 1xmtA1 LYS 35 HE3 0.02 0.04 0.03 -0.04 2.99 3.03 1xmtA1 VAL 36 H 0.03 0.34 0.01 -0.55 8.24 8.07 1xmtA1 VAL 36 HA 0.02 0.33 0.97 -0.75 4.13 4.69 1xmtA1 VAL 36 HB 0.04 -0.14 -0.04 -0.04 2.12 1.93 1xmtA1 VAL 36 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.68 1xmtA1 VAL 36 HG23 0.13 -0.00 -0.25 -0.04 0.95 0.79 1xmtA1 MET 37 H -0.04 0.90 0.30 -0.55 8.47 9.08 1xmtA1 MET 37 HA 0.00 0.13 0.82 -0.75 4.52 4.72 1xmtA1 MET 37 HB2 -0.13 0.06 -0.09 -0.04 2.15 1.94 1xmtA1 MET 37 HB3 -0.14 0.05 0.05 -0.04 2.03 1.95 1xmtA1 MET 37 HG2 -0.07 -0.09 -0.42 -0.04 2.63 2.01 1xmtA1 MET 37 HG3 -0.22 -0.02 -0.18 -0.04 2.56 2.11 1xmtA1 MET 37 HE3 -0.72 0.01 -0.14 -0.04 2.10 1.20 1xmtA1 ASP 38 H 0.07 0.83 0.29 -0.55 8.40 9.04 1xmtA1 ASP 38 HA 0.00 0.05 0.87 -0.75 4.63 4.80 1xmtA1 ASP 38 HB2 0.02 0.01 0.04 -0.04 2.71 2.73 1xmtA1 ASP 38 HB3 0.06 -0.02 0.25 -0.04 2.70 2.95 1xmtA1 LEU 39 H 0.01 0.61 0.34 -0.55 8.37 8.79 1xmtA1 LEU 39 HA 0.14 0.17 0.79 -0.75 4.35 4.70 1xmtA1 LEU 39 HB2 0.05 -0.03 0.26 -0.04 1.64 1.88 1xmtA1 LEU 39 HB3 0.08 -0.07 0.03 -0.04 1.64 1.64 1xmtA1 LEU 39 HG -0.10 0.10 -0.06 -0.04 1.64 1.53 1xmtA1 LEU 39 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.63 1xmtA1 LEU 39 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1xmtA1 VAL 40 H 0.14 0.66 0.42 -0.55 8.24 8.91 1xmtA1 VAL 40 HA 0.09 0.07 0.64 -0.75 4.13 4.18 1xmtA1 VAL 40 HB 0.07 -0.01 0.02 -0.04 2.12 2.16 1xmtA1 VAL 40 HG13 0.06 0.05 -0.17 -0.04 0.97 0.86 1xmtA1 VAL 40 HG23 0.10 0.04 -0.15 -0.04 0.95 0.89 1xmtA1 HIS 41 H 0.19 0.34 0.17 -0.55 8.41 8.55 1xmtA1 HIS 41 HA 0.07 0.02 0.83 -0.75 4.63 4.81 1xmtA1 HIS 41 HB2 0.08 0.13 -0.47 -0.04 3.26 2.96 1xmtA1 HIS 41 HB3 0.13 -0.03 0.01 -0.04 3.20 3.27 1xmtA1 HIS 41 HD2 0.06 -0.05 0.08 -0.04 6.97 7.02 1xmtA1 HIS 41 HE1 0.08 0.01 -0.10 -0.04 7.75 7.71 1xmtA1 THR 42 H -0.01 0.15 0.22 -0.55 8.28 8.10 1xmtA1 THR 42 HA -0.23 0.30 1.11 -0.75 4.39 4.82 1xmtA1 THR 42 HB -0.10 -0.09 0.14 -0.04 4.32 4.22 1xmtA1 THR 42 HG23 -0.32 0.01 -0.09 -0.04 1.22 0.77 1xmtA1 TYR 43 H -0.59 0.84 0.36 -0.55 8.29 8.36 1xmtA1 TYR 43 HA -0.39 0.14 1.00 -0.75 4.56 4.55 1xmtA1 TYR 43 HB2 -0.76 0.02 -0.13 -0.04 3.06 2.15 1xmtA1 TYR 43 HB3 -1.72 0.02 0.08 -0.04 2.98 1.31 1xmtA1 TYR 43 HD2 -0.23 0.04 -0.02 -0.04 7.15 6.90 1xmtA1 TYR 43 HE2 0.02 0.04 -0.02 -0.04 6.85 6.85 1xmtA1 VAL 44 H -0.68 0.27 0.10 -0.55 8.24 7.38 1xmtA1 VAL 44 HA -0.58 0.19 0.83 -0.75 4.13 3.83 1xmtA1 VAL 44 HB -0.36 -0.02 0.05 -0.04 2.12 1.74 1xmtA1 VAL 44 HG13 -0.30 0.03 -0.22 -0.04 0.97 0.44 1xmtA1 VAL 44 HG23 -0.34 -0.05 -0.24 -0.04 0.95 0.28 1xmtA1 PRO 45 HA -0.31 0.11 0.53 -0.51 4.44 4.26 1xmtA1 PRO 45 HB2 -0.21 -0.12 0.00 -0.04 2.28 1.91 1xmtA1 PRO 45 HB3 0.12 0.13 0.11 -0.04 2.02 2.34 1xmtA1 PRO 45 HG2 -0.98 -0.06 -0.02 -0.04 2.03 0.92 1xmtA1 PRO 45 HG3 -0.13 0.18 0.02 -0.04 2.03 2.06 1xmtA1 PRO 45 HD2 -0.46 -0.00 0.09 -0.04 3.68 3.27 1xmtA1 PRO 45 HD3 -0.48 0.47 0.11 -0.04 3.65 3.71 1xmtA1 SER 46 H -0.01 0.19 0.19 -0.55 8.46 8.28 1xmtA1 SER 46 HA -0.08 0.08 0.35 -0.75 4.49 4.09 1xmtA1 SER 46 HB2 0.09 -0.02 0.17 -0.04 3.95 4.14 1xmtA1 SER 46 HB3 0.04 0.06 0.07 -0.04 3.93 4.06 1xmtA1 PHE 47 H 0.16 0.06 -0.25 -0.55 8.34 7.76 1xmtA1 PHE 47 HA -0.01 0.12 0.24 -0.75 4.62 4.22 1xmtA1 PHE 47 HB2 0.00 0.05 0.10 -0.04 3.15 3.27 1xmtA1 PHE 47 HB3 0.00 -0.02 0.06 -0.04 3.06 3.07 1xmtA1 PHE 47 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.17 1xmtA1 PHE 47 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 1xmtA1 PHE 47 HZ 0.05 0.02 -0.04 -0.04 7.32 7.30 1xmtA1 LYS 48 H -0.48 0.41 -0.54 -0.55 8.42 7.27 1xmtA1 LYS 48 HA -0.19 0.23 0.84 -0.75 4.32 4.45 1xmtA1 LYS 48 HB2 -0.50 0.04 -0.01 -0.04 1.87 1.36 1xmtA1 LYS 48 HB3 -0.26 -0.10 0.11 -0.04 1.79 1.49 1xmtA1 LYS 48 HG2 -0.26 0.06 -0.06 -0.04 1.46 1.17 1xmtA1 LYS 48 HG3 -1.41 -0.05 -0.23 -0.04 1.46 -0.26 1xmtA1 LYS 48 HD2 -0.32 0.02 -0.09 -0.04 1.69 1.26 1xmtA1 LYS 48 HD3 -0.34 0.01 -0.12 -0.04 1.68 1.19 1xmtA1 LYS 48 HE2 -0.06 -0.15 -0.03 -0.04 2.99 2.71 1xmtA1 LYS 48 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.85 1xmtA1 ARG 49 H -0.14 0.47 -0.14 -0.55 8.46 8.10 1xmtA1 ARG 49 HA -0.13 -0.13 0.57 -0.75 4.34 3.90 1xmtA1 ARG 49 HB2 -0.06 0.18 0.11 -0.04 1.90 2.10 1xmtA1 ARG 49 HB3 -0.06 -0.08 0.07 -0.04 1.80 1.69 1xmtA1 ARG 49 HG2 -0.15 -0.10 -0.04 -0.04 1.67 1.33 1xmtA1 ARG 49 HG3 -0.15 0.14 -0.06 -0.04 1.67 1.55 1xmtA1 ARG 49 HD2 -0.09 0.00 -0.03 -0.04 3.22 3.07 1xmtA1 ARG 49 HD3 -0.05 0.01 0.06 -0.04 3.22 3.20 1xmtA1 GLY 50 H -0.05 0.01 0.20 -0.55 8.43 8.04 1xmtA1 GLY 50 HA2 -0.02 0.01 0.36 -0.51 4.01 3.86 1xmtA1 GLY 50 HA3 -0.02 0.25 0.65 -0.51 4.01 4.39 1xmtA1 LEU 51 H -0.04 0.08 -0.09 -0.55 8.37 7.77 1xmtA1 LEU 51 HA 0.02 0.29 0.84 -0.75 4.35 4.74 1xmtA1 LEU 51 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.56 1xmtA1 LEU 51 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 1xmtA1 LEU 51 HG -0.03 0.11 -0.35 -0.04 1.64 1.32 1xmtA1 LEU 51 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1xmtA1 LEU 51 HD23 0.00 0.03 -0.10 -0.04 0.89 0.78 1xmtA1 GLY 52 H -0.02 0.00 -0.07 -0.55 8.43 7.80 1xmtA1 GLY 52 HA2 -0.05 0.01 0.30 -0.51 4.01 3.75 1xmtA1 GLY 52 HA3 -0.05 0.24 0.47 -0.51 4.01 4.16 1xmtA1 LEU 53 H -0.04 0.07 -0.18 -0.55 8.37 7.67 1xmtA1 LEU 53 HA 0.12 0.17 0.14 -0.75 4.35 4.02 1xmtA1 LEU 53 HB2 -0.13 -0.01 0.02 -0.04 1.64 1.48 1xmtA1 LEU 53 HB3 -0.09 0.01 -0.10 -0.04 1.64 1.42 1xmtA1 LEU 53 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 1xmtA1 LEU 53 HD13 -0.10 0.03 0.01 -0.04 0.93 0.83 1xmtA1 LEU 53 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1xmtA1 ALA 54 H -0.21 0.07 -0.15 -0.55 8.40 7.57 1xmtA1 ALA 54 HA -0.34 0.09 0.34 -0.75 4.34 3.68 1xmtA1 ALA 54 HB3 -0.90 0.02 -0.02 -0.04 1.41 0.46 1xmtA1 SER 55 H -0.08 0.09 -0.33 -0.55 8.46 7.60 1xmtA1 SER 55 HA 0.13 0.05 0.39 -0.75 4.49 4.32 1xmtA1 SER 55 HB2 0.13 0.00 0.02 -0.04 3.95 4.07 1xmtA1 SER 55 HB3 -0.14 0.15 0.06 -0.04 3.93 3.96 1xmtA1 HIS 56 H -0.11 0.48 -0.09 -0.55 8.41 8.15 1xmtA1 HIS 56 HA -0.00 0.07 0.45 -0.75 4.63 4.39 1xmtA1 HIS 56 HB2 -0.04 -0.02 0.05 -0.04 3.26 3.22 1xmtA1 HIS 56 HB3 -0.01 0.02 -0.08 -0.04 3.20 3.09 1xmtA1 HIS 56 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 1xmtA1 HIS 56 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 1xmtA1 LEU 57 H -0.03 0.65 -0.23 -0.55 8.37 8.21 1xmtA1 LEU 57 HA -0.02 0.03 0.43 -0.75 4.35 4.04 1xmtA1 LEU 57 HB2 -0.12 0.10 0.06 -0.04 1.64 1.64 1xmtA1 LEU 57 HB3 -0.03 -0.05 -0.14 -0.04 1.64 1.38 1xmtA1 LEU 57 HG -0.01 0.06 -0.11 -0.04 1.64 1.53 1xmtA1 LEU 57 HD13 -0.11 -0.05 -0.36 -0.04 0.93 0.37 1xmtA1 LEU 57 HD23 0.09 0.00 -0.25 -0.04 0.89 0.70 1xmtA1 CYS 58 H -0.23 0.54 -0.16 -0.55 8.50 8.10 1xmtA1 CYS 58 HA -0.28 -0.02 0.48 -0.75 4.58 4.01 1xmtA1 CYS 58 HB2 -1.05 0.15 0.16 -0.04 2.97 2.19 1xmtA1 CYS 58 HB3 -1.99 0.00 -0.07 -0.04 2.97 0.87 1xmtA1 VAL 59 H -0.26 0.65 -0.13 -0.55 8.24 7.96 1xmtA1 VAL 59 HA -0.36 0.02 0.42 -0.75 4.13 3.46 1xmtA1 VAL 59 HB 0.05 0.10 0.13 -0.04 2.12 2.36 1xmtA1 VAL 59 HG13 0.17 -0.01 -0.12 -0.04 0.97 0.97 1xmtA1 VAL 59 HG23 0.25 0.04 0.01 -0.04 0.95 1.21 1xmtA1 ALA 60 H -0.15 0.54 -0.25 -0.55 8.40 7.99 1xmtA1 ALA 60 HA -0.16 0.03 0.38 -0.75 4.34 3.84 1xmtA1 ALA 60 HB3 -0.17 0.02 0.03 -0.04 1.41 1.26 1xmtA1 ALA 61 H -0.47 0.50 -0.21 -0.55 8.40 7.68 1xmtA1 ALA 61 HA -1.38 0.01 0.42 -0.75 4.34 2.63 1xmtA1 ALA 61 HB3 -0.33 0.01 0.04 -0.04 1.41 1.09 1xmtA1 PHE 62 H -0.23 0.70 -0.07 -0.55 8.34 8.18 1xmtA1 PHE 62 HA -0.39 0.02 0.41 -0.75 4.62 3.91 1xmtA1 PHE 62 HB2 -1.23 0.08 0.11 -0.04 3.15 2.07 1xmtA1 PHE 62 HB3 -2.01 -0.00 -0.05 -0.04 3.06 0.95 1xmtA1 PHE 62 HD2 -0.33 0.15 0.02 -0.04 7.28 7.08 1xmtA1 PHE 62 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 1xmtA1 PHE 62 HZ 0.11 -0.03 -0.13 -0.04 7.32 7.23 1xmtA1 GLU 63 H -0.27 0.76 -0.09 -0.55 8.60 8.45 1xmtA1 GLU 63 HA 0.18 0.02 0.54 -0.75 4.29 4.27 1xmtA1 GLU 63 HB2 -0.06 0.10 0.12 -0.04 2.09 2.21 1xmtA1 GLU 63 HB3 0.06 -0.05 -0.02 -0.04 1.99 1.94 1xmtA1 GLU 63 HG2 0.12 0.08 0.06 -0.04 2.34 2.57 1xmtA1 GLU 63 HG3 0.11 -0.05 -0.05 -0.04 2.34 2.30 1xmtA1 HIS 64 H -0.20 0.50 -0.24 -0.55 8.41 7.92 1xmtA1 HIS 64 HA -0.07 -0.00 0.43 -0.75 4.63 4.23 1xmtA1 HIS 64 HB2 -0.41 0.01 0.09 -0.04 3.26 2.92 1xmtA1 HIS 64 HB3 -0.50 0.14 0.16 -0.04 3.20 2.96 1xmtA1 HIS 64 HD2 -0.58 -0.02 -0.01 -0.04 6.97 6.31 1xmtA1 HIS 64 HE1 -0.68 0.01 -0.10 -0.04 7.75 6.94 1xmtA1 ALA 65 H -0.17 0.58 -0.11 -0.55 8.40 8.15 1xmtA1 ALA 65 HA -0.11 -0.02 0.31 -0.75 4.34 3.76 1xmtA1 ALA 65 HB3 -0.19 0.06 0.02 -0.04 1.41 1.25 1xmtA1 SER 66 H 0.01 0.63 -0.15 -0.55 8.46 8.40 1xmtA1 SER 66 HA 0.09 0.04 0.40 -0.75 4.49 4.26 1xmtA1 SER 66 HB2 0.42 0.04 0.14 -0.04 3.95 4.51 1xmtA1 SER 66 HB3 0.23 0.02 0.19 -0.04 3.93 4.34 1xmtA1 SER 67 H 0.01 0.63 -0.13 -0.55 8.46 8.42 1xmtA1 SER 67 HA -0.05 -0.01 0.40 -0.75 4.49 4.08 1xmtA1 SER 67 HB2 -0.15 0.00 0.09 -0.04 3.95 3.85 1xmtA1 SER 67 HB3 -0.03 0.00 0.13 -0.04 3.93 3.99 1xmtA1 HIS 68 H -0.00 0.39 -0.41 -0.55 8.41 7.85 1xmtA1 HIS 68 HA -0.10 0.06 0.66 -0.75 4.63 4.51 1xmtA1 HIS 68 HB2 -0.28 0.09 0.07 -0.04 3.26 3.10 1xmtA1 HIS 68 HB3 -0.13 -0.04 0.11 -0.04 3.20 3.10 1xmtA1 HIS 68 HD2 -0.05 -0.02 0.00 -0.04 6.97 6.85 1xmtA1 HIS 68 HE1 -0.32 -0.07 -0.02 -0.04 7.75 7.29 1xmtA1 SER 69 H -0.01 0.42 -0.33 -0.55 8.46 8.00 1xmtA1 SER 69 HA 0.01 0.03 0.35 -0.75 4.49 4.12 1xmtA1 SER 69 HB2 0.00 0.15 0.00 -0.04 3.95 4.07 1xmtA1 SER 69 HB3 0.00 -0.10 0.26 -0.04 3.93 4.06 1xmtA1 ILE 70 H -0.01 0.51 -0.05 -0.55 8.25 8.15 1xmtA1 ILE 70 HA -0.00 0.24 0.78 -0.75 4.18 4.44 1xmtA1 ILE 70 HB -0.06 -0.13 0.06 -0.04 1.89 1.72 1xmtA1 ILE 70 HG12 0.00 0.18 -0.02 -0.04 1.49 1.61 1xmtA1 ILE 70 HG13 0.02 0.11 -0.32 -0.04 1.21 0.98 1xmtA1 ILE 70 HG23 -0.05 -0.02 -0.34 -0.04 0.93 0.47 1xmtA1 ILE 70 HD13 -0.09 -0.06 -0.09 -0.04 0.88 0.60 1xmtA1 SER 71 H 0.00 0.46 0.35 -0.55 8.46 8.73 1xmtA1 SER 71 HA -0.01 0.37 0.95 -0.75 4.49 5.04 1xmtA1 SER 71 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 1xmtA1 SER 71 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 1xmtA1 ILE 72 H -0.01 0.59 0.39 -0.55 8.25 8.67 1xmtA1 ILE 72 HA -0.10 0.33 1.03 -0.75 4.18 4.69 1xmtA1 ILE 72 HB -0.22 0.06 -0.07 -0.04 1.89 1.63 1xmtA1 ILE 72 HG12 -0.35 0.00 -0.08 -0.04 1.49 1.02 1xmtA1 ILE 72 HG13 -0.28 0.00 -0.42 -0.04 1.21 0.47 1xmtA1 ILE 72 HG23 -0.28 -0.04 -0.29 -0.04 0.93 0.29 1xmtA1 ILE 72 HD13 -1.20 -0.00 -0.14 -0.04 0.88 -0.51 1xmtA1 ILE 73 H -0.05 0.53 0.32 -0.55 8.25 8.51 1xmtA1 ILE 73 HA -0.08 0.22 0.89 -0.75 4.18 4.45 1xmtA1 ILE 73 HB -0.03 -0.14 0.19 -0.04 1.89 1.87 1xmtA1 ILE 73 HG12 -0.14 0.00 -0.05 -0.04 1.49 1.27 1xmtA1 ILE 73 HG13 -0.05 0.00 -0.21 -0.04 1.21 0.91 1xmtA1 ILE 73 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 1xmtA1 ILE 73 HD13 -0.08 -0.00 -0.08 -0.04 0.88 0.67 1xmtA1 PRO 74 HA 0.08 0.04 0.52 -0.51 4.44 4.58 1xmtA1 PRO 74 HB2 0.18 -0.01 -0.01 -0.04 2.28 2.40 1xmtA1 PRO 74 HB3 0.21 0.04 -0.08 -0.04 2.02 2.15 1xmtA1 PRO 74 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 1xmtA1 PRO 74 HG3 0.03 0.08 0.01 -0.04 2.03 2.11 1xmtA1 PRO 74 HD2 -0.19 0.10 0.10 -0.04 3.68 3.65 1xmtA1 PRO 74 HD3 -0.08 0.25 0.09 -0.04 3.65 3.87 1xmtA1 SER 75 H 0.04 0.39 0.05 -0.55 8.46 8.39 1xmtA1 SER 75 HA 0.04 0.07 0.18 -0.75 4.49 4.02 1xmtA1 SER 75 HB2 0.05 0.09 0.04 -0.04 3.95 4.09 1xmtA1 SER 75 HB3 0.04 -0.01 0.01 -0.04 3.93 3.93 1xmtA1 CYS 76 H 0.09 0.52 0.09 -0.55 8.50 8.66 1xmtA1 CYS 76 HA 0.12 0.12 0.40 -0.75 4.58 4.47 1xmtA1 CYS 76 HB2 0.13 0.03 -0.45 -0.04 2.97 2.64 1xmtA1 CYS 76 HB3 0.13 -0.01 -0.08 -0.04 2.97 2.97 1xmtA1 SER 77 H 0.11 0.18 0.23 -0.55 8.46 8.43 1xmtA1 SER 77 HA 0.09 0.19 0.38 -0.75 4.49 4.39 1xmtA1 SER 77 HB2 0.10 0.00 0.16 -0.04 3.95 4.16 1xmtA1 SER 77 HB3 0.07 0.00 0.06 -0.04 3.93 4.02 1xmtA1 TYR 78 H 0.21 0.08 -0.14 -0.55 8.29 7.88 1xmtA1 TYR 78 HA 0.04 0.14 0.48 -0.75 4.56 4.47 1xmtA1 TYR 78 HB2 0.00 0.06 0.08 -0.04 3.06 3.16 1xmtA1 TYR 78 HB3 0.01 -0.03 0.02 -0.04 2.98 2.94 1xmtA1 TYR 78 HD2 -0.01 0.05 -0.17 -0.04 7.15 6.98 1xmtA1 TYR 78 HE2 -0.00 0.06 -0.20 -0.04 6.85 6.67 1xmtA1 VAL 79 H 0.19 0.11 -0.31 -0.55 8.24 7.67 1xmtA1 VAL 79 HA 0.17 -0.02 0.34 -0.75 4.13 3.87 1xmtA1 VAL 79 HB 0.16 0.18 -0.01 -0.04 2.12 2.42 1xmtA1 VAL 79 HG13 0.33 0.02 -0.14 -0.04 0.97 1.13 1xmtA1 VAL 79 HG23 0.15 -0.03 -0.05 -0.04 0.95 0.98 1xmtA1 SER 80 H 0.11 0.51 -0.20 -0.55 8.46 8.33 1xmtA1 SER 80 HA 0.19 0.05 0.38 -0.75 4.49 4.36 1xmtA1 SER 80 HB2 0.16 0.00 0.05 -0.04 3.95 4.12 1xmtA1 SER 80 HB3 0.11 0.00 0.05 -0.04 3.93 4.05 1xmtA1 ASP 81 H 0.00 0.54 -0.09 -0.55 8.40 8.31 1xmtA1 ASP 81 HA -0.02 0.18 0.52 -0.75 4.63 4.55 1xmtA1 ASP 81 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 1xmtA1 ASP 81 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.66 1xmtA1 THR 82 H -0.20 0.31 -0.16 -0.55 8.28 7.68 1xmtA1 THR 82 HA -0.15 0.23 1.02 -0.75 4.39 4.73 1xmtA1 THR 82 HB -1.08 0.02 0.16 -0.04 4.32 3.38 1xmtA1 THR 82 HG23 -0.16 -0.02 -0.12 -0.04 1.22 0.88 1xmtA1 PHE 83 H -0.32 0.52 0.18 -0.55 8.34 8.17 1xmtA1 PHE 83 HA -0.18 0.00 0.19 -0.75 4.62 3.88 1xmtA1 PHE 83 HB2 -0.15 -0.12 -0.01 -0.04 3.15 2.84 1xmtA1 PHE 83 HB3 -0.13 0.09 0.18 -0.04 3.06 3.16 1xmtA1 PHE 83 HD2 -0.23 -0.01 -0.11 -0.04 7.28 6.89 1xmtA1 PHE 83 HE2 -1.04 0.03 -0.08 -0.04 7.38 6.24 1xmtA1 PHE 83 HZ -0.63 0.01 -0.13 -0.04 7.32 6.54 1xmtA1 LEU 84 H 0.05 0.60 -0.02 -0.55 8.37 8.45 1xmtA1 LEU 84 HA -0.21 0.05 0.29 -0.75 4.35 3.73 1xmtA1 LEU 84 HB2 0.10 0.17 0.11 -0.04 1.64 1.98 1xmtA1 LEU 84 HB3 0.09 -0.03 -0.07 -0.04 1.64 1.59 1xmtA1 LEU 84 HG 0.29 -0.04 -0.05 -0.04 1.64 1.79 1xmtA1 LEU 84 HD13 0.35 -0.01 -0.08 -0.04 0.93 1.15 1xmtA1 LEU 84 HD23 0.21 -0.00 -0.16 -0.04 0.89 0.89 1xmtA1 PRO 85 HA -0.08 0.05 0.34 -0.51 4.44 4.24 1xmtA1 PRO 85 HB2 -0.08 0.06 -0.07 -0.04 2.28 2.15 1xmtA1 PRO 85 HB3 -0.07 -0.03 0.04 -0.04 2.02 1.92 1xmtA1 PRO 85 HG2 -0.06 0.14 -0.09 -0.04 2.03 1.97 1xmtA1 PRO 85 HG3 -0.07 0.00 -0.01 -0.04 2.03 1.91 1xmtA1 PRO 85 HD2 -0.09 -0.01 -0.78 -0.04 3.68 2.76 1xmtA1 PRO 85 HD3 -0.02 0.22 -0.12 -0.04 3.65 3.68 1xmtA1 ARG 86 H -0.16 0.42 -0.43 -0.55 8.46 7.74 1xmtA1 ARG 86 HA -0.10 0.06 0.62 -0.75 4.34 4.16 1xmtA1 ARG 86 HB2 -0.16 0.10 0.04 -0.04 1.90 1.83 1xmtA1 ARG 86 HB3 -0.10 -0.11 0.08 -0.04 1.80 1.63 1xmtA1 ARG 86 HG2 -0.07 -0.04 -0.01 -0.04 1.67 1.50 1xmtA1 ARG 86 HG3 -0.10 0.12 0.02 -0.04 1.67 1.67 1xmtA1 ARG 86 HD2 -0.07 -0.04 -0.06 -0.04 3.22 3.02 1xmtA1 ARG 86 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1xmtA1 ASN 87 H -0.27 0.39 -0.45 -0.55 8.53 7.65 1xmtA1 ASN 87 HA -0.18 0.09 0.79 -0.75 4.76 4.71 1xmtA1 ASN 87 HB2 -0.91 0.10 0.12 -0.04 2.88 2.15 1xmtA1 ASN 87 HB3 -0.13 -0.13 0.12 -0.04 2.79 2.61 1xmtA1 ASN 87 HD21 -0.21 -0.10 -0.13 -0.04 7.03 6.55 1xmtA1 ASN 87 HD22 -0.81 0.38 0.01 -0.04 7.74 7.29 1xmtA1 PRO 88 HA -0.04 0.13 0.30 -0.51 4.44 4.32 1xmtA1 PRO 88 HB2 -0.05 -0.02 0.02 -0.04 2.28 2.19 1xmtA1 PRO 88 HB3 -0.06 0.08 0.09 -0.04 2.02 2.10 1xmtA1 PRO 88 HG2 -0.08 -0.04 0.02 -0.04 2.03 1.89 1xmtA1 PRO 88 HG3 -0.07 0.08 0.03 -0.04 2.03 2.03 1xmtA1 PRO 88 HD2 -0.11 0.11 -0.09 -0.04 3.68 3.55 1xmtA1 PRO 88 HD3 -0.11 0.31 -0.39 -0.04 3.65 3.42 1xmtA1 SER 89 H -0.16 0.11 -0.37 -0.55 8.46 7.50 1xmtA1 SER 89 HA -0.13 0.10 0.44 -0.75 4.49 4.14 1xmtA1 SER 89 HB2 -0.32 0.02 0.08 -0.04 3.95 3.69 1xmtA1 SER 89 HB3 -0.21 -0.01 0.07 -0.04 3.93 3.74 1xmtA1 TRP 90 H 0.01 0.53 -0.28 -0.55 7.97 7.68 1xmtA1 TRP 90 HA 0.07 0.12 0.71 -0.75 4.62 4.76 1xmtA1 TRP 90 HB2 -0.28 0.20 0.05 -0.04 3.23 3.15 1xmtA1 TRP 90 HB3 -0.08 -0.07 0.03 -0.04 3.23 3.06 1xmtA1 TRP 90 HD1 -0.40 0.07 -0.01 -0.04 7.22 6.84 1xmtA1 TRP 90 HE1 0.06 -0.03 -0.05 -0.04 10.20 10.14 1xmtA1 TRP 90 HE3 0.28 -0.00 0.05 -0.04 7.59 7.87 1xmtA1 TRP 90 HZ2 0.07 -0.02 -0.05 -0.04 7.44 7.41 1xmtA1 TRP 90 HZ3 0.13 0.05 -0.07 -0.04 7.13 7.20 1xmtA1 TRP 90 HH2 0.08 -0.00 -0.11 -0.04 7.19 7.11 1xmtA1 LYS 91 H 0.11 0.50 -0.23 -0.55 8.42 8.24 1xmtA1 LYS 91 HA 0.26 -0.03 0.38 -0.75 4.32 4.17 1xmtA1 LYS 91 HB2 0.07 0.21 0.15 -0.04 1.87 2.27 1xmtA1 LYS 91 HB3 0.13 -0.03 0.00 -0.04 1.79 1.85 1xmtA1 LYS 91 HG2 0.16 -0.07 -0.00 -0.04 1.46 1.51 1xmtA1 LYS 91 HG3 0.08 0.01 0.03 -0.04 1.46 1.54 1xmtA1 LYS 91 HD2 0.01 0.04 0.06 -0.04 1.69 1.75 1xmtA1 LYS 91 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1xmtA1 LYS 91 HE2 -0.00 -0.07 -0.22 -0.04 2.99 2.66 1xmtA1 LYS 91 HE3 -0.03 0.16 -0.16 -0.04 2.99 2.91 1xmtA1 PRO 92 HA 0.09 0.09 0.51 -0.51 4.44 4.62 1xmtA1 PRO 92 HB2 0.08 0.04 -0.06 -0.04 2.28 2.29 1xmtA1 PRO 92 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 1xmtA1 PRO 92 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1xmtA1 PRO 92 HG3 0.03 -0.01 0.02 -0.04 2.03 2.03 1xmtA1 PRO 92 HD2 0.08 0.29 -0.29 -0.04 3.68 3.72 1xmtA1 PRO 92 HD3 0.05 0.12 -0.02 -0.04 3.65 3.76 1xmtA1 LEU 93 H 0.31 0.45 -0.43 -0.55 8.37 8.15 1xmtA1 LEU 93 HA 0.13 0.09 0.51 -0.75 4.35 4.33 1xmtA1 LEU 93 HB2 0.52 0.26 0.11 -0.04 1.64 2.48 1xmtA1 LEU 93 HB3 0.10 -0.12 -0.02 -0.04 1.64 1.56 1xmtA1 LEU 93 HG 0.53 -0.05 0.03 -0.04 1.64 2.11 1xmtA1 LEU 93 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.98 1xmtA1 LEU 93 HD23 0.40 -0.00 -0.05 -0.04 0.89 1.20 1xmtA1 ILE 94 H 0.20 0.50 -0.23 -0.55 8.25 8.17 1xmtA1 ILE 94 HA 0.07 0.03 0.66 -0.75 4.18 4.19 1xmtA1 ILE 94 HB 0.17 0.16 0.11 -0.04 1.89 2.29 1xmtA1 ILE 94 HG12 0.31 0.09 0.10 -0.04 1.49 1.95 1xmtA1 ILE 94 HG13 0.30 -0.07 0.02 -0.04 1.21 1.42 1xmtA1 ILE 94 HG23 -0.05 0.03 -0.00 -0.04 0.93 0.87 1xmtA1 ILE 94 HD13 0.26 -0.04 -0.13 -0.04 0.88 0.94 1xmtA1 HIS 95 H 0.10 0.53 0.32 -0.55 8.41 8.81 1xmtA1 HIS 95 HA -0.01 0.03 0.43 -0.75 4.63 4.33 1xmtA1 HIS 95 HB2 -0.04 0.03 -0.03 -0.04 3.26 3.19 1xmtA1 HIS 95 HB3 -0.06 -0.06 0.08 -0.04 3.20 3.11 1xmtA1 HIS 95 HD2 -0.02 0.04 -0.08 -0.04 6.97 6.87 1xmtA1 HIS 95 HE1 -0.01 0.05 -0.05 -0.04 7.75 7.70 1xmtA1 SER 96 H -0.23 0.10 0.19 -0.55 8.46 7.97 1xmtA1 SER 96 HA 0.06 0.33 0.18 -0.75 4.49 4.31 1xmtA1 SER 96 HB2 -0.04 0.00 0.03 -0.04 3.95 3.90 1xmtA1 SER 96 HB3 0.02 0.00 0.08 -0.04 3.93 3.99 1xmtA1 GLU 97 H 0.64 -0.01 -0.37 -0.55 8.60 8.31 1xmtA1 GLU 97 HA 0.10 0.20 0.79 -0.75 4.29 4.62 1xmtA1 GLU 97 HB2 0.16 -0.05 -0.06 -0.04 2.09 2.10 1xmtA1 GLU 97 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 1xmtA1 GLU 97 HG2 0.16 -0.05 -0.10 -0.04 2.34 2.32 1xmtA1 GLU 97 HG3 0.17 -0.02 -0.03 -0.04 2.34 2.42 1xmtA1 VAL 98 H 0.05 0.50 -0.29 -0.55 8.24 7.95 1xmtA1 VAL 98 HA -0.16 0.04 0.55 -0.75 4.13 3.81 1xmtA1 VAL 98 HB -0.36 0.07 0.09 -0.04 2.12 1.87 1xmtA1 VAL 98 HG13 -1.19 -0.00 -0.14 -0.04 0.97 -0.40 1xmtA1 VAL 98 HG23 -0.18 -0.03 0.06 -0.04 0.95 0.76 1xmtA1 PHE 99 H 0.29 0.08 -0.15 -0.55 8.34 8.01 1xmtA1 PHE 99 HA 0.05 0.19 -0.05 -0.75 4.62 4.06 1xmtA1 PHE 99 HB2 0.04 0.04 -0.02 -0.04 3.15 3.17 1xmtA1 PHE 99 HB3 0.03 0.02 0.03 -0.04 3.06 3.11 1xmtA1 PHE 99 HD2 0.05 0.06 -0.09 -0.04 7.28 7.25 1xmtA1 PHE 99 HE2 0.05 -0.00 -0.06 -0.04 7.38 7.33 1xmtA1 PHE 99 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30