============================================================================= 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 10 1.040 2.741 -10.954 -1.540 -99.200 -91.000 TRP6 10 1.020 1.603 -12.728 -2.594 -99.200 -91.000 PHE 17 1.000 1.998 -6.187 -1.660 -99.200 -91.000 HIS 22 0.900 14.442 -7.278 0.700 -99.200 -91.000 PHE 25 1.000 9.147 -2.866 6.818 -99.200 -91.000 TYR 28 0.840 -1.270 -8.445 1.834 -99.200 -91.000 HIS 41 0.900 5.064 -0.809 9.426 -99.200 -91.000 TYR 43 0.840 9.399 2.261 9.316 -99.200 -91.000 PHE 47 1.000 19.203 7.033 1.821 -99.200 -91.000 HIS 56 0.900 5.874 4.400 -6.495 -99.200 -91.000 PHE 62 1.000 -4.772 1.600 -3.137 -99.200 -91.000 HIS 64 0.900 -2.456 -9.488 -4.001 -99.200 -91.000 HIS 68 0.900 -7.818 -12.966 -6.225 -99.200 -91.000 TYR 78 0.840 2.344 8.740 4.082 -99.200 -91.000 PHE 83 1.000 1.200 9.511 -1.177 -99.200 -91.000 TRP 90 1.040 -5.468 3.464 -6.508 -99.200 -91.000 TRP6 90 1.020 -4.958 1.739 -8.033 -99.200 -91.000 HIS 95 0.900 -13.269 3.373 4.566 -99.200 -91.000 PHE 99 1.000 -14.309 7.024 8.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2evnA18 MET 1 HA 0.00 -0.14 0.16 -0.75 4.52 3.79 2evnA18 MET 1 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 2evnA18 MET 1 HB3 0.02 0.02 0.10 -0.04 2.03 2.13 2evnA18 MET 1 HG2 0.02 0.07 -0.29 -0.04 2.63 2.39 2evnA18 MET 1 HG3 0.01 -0.07 -0.08 -0.04 2.56 2.37 2evnA18 MET 1 HE3 0.05 -0.02 -0.01 -0.04 2.10 2.08 2evnA18 ALA 2 H 0.00 -0.01 0.01 -0.55 8.40 7.86 2evnA18 ALA 2 HA 0.01 0.25 0.96 -0.75 4.34 4.80 2evnA18 ALA 2 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 2evnA18 THR 3 H 0.01 0.08 -0.02 -0.55 8.28 7.80 2evnA18 THR 3 HA 0.00 0.10 0.50 -0.75 4.39 4.24 2evnA18 THR 3 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 2evnA18 THR 3 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 2evnA18 GLU 4 H -0.02 0.13 0.05 -0.55 8.60 8.22 2evnA18 GLU 4 HA -0.00 0.16 0.46 -0.75 4.29 4.15 2evnA18 GLU 4 HB2 -0.04 -0.04 0.01 -0.04 2.09 1.97 2evnA18 GLU 4 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.99 2evnA18 GLU 4 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 2evnA18 GLU 4 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.30 2evnA18 PRO 5 HA 0.05 0.16 0.78 -0.51 4.44 4.92 2evnA18 PRO 5 HB2 0.02 0.03 0.19 -0.04 2.28 2.48 2evnA18 PRO 5 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2evnA18 PRO 5 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 2evnA18 PRO 5 HG3 0.02 0.08 0.09 -0.04 2.03 2.17 2evnA18 PRO 5 HD2 0.00 0.05 0.14 -0.04 3.68 3.83 2evnA18 PRO 5 HD3 0.01 0.17 0.26 -0.04 3.65 4.04 2evnA18 PRO 6 HA -0.02 0.06 0.31 -0.51 4.44 4.28 2evnA18 PRO 6 HB2 -0.03 0.00 -0.12 -0.04 2.28 2.09 2evnA18 PRO 6 HB3 -0.04 -0.08 0.04 -0.04 2.02 1.90 2evnA18 PRO 6 HG2 -0.22 -0.02 -0.03 -0.04 2.03 1.72 2evnA18 PRO 6 HG3 -0.10 0.01 -0.08 -0.04 2.03 1.83 2evnA18 PRO 6 HD2 0.01 0.08 0.09 -0.04 3.68 3.82 2evnA18 PRO 6 HD3 -0.07 0.71 -0.12 -0.04 3.65 4.13 2evnA18 LYS 7 H -0.01 -0.01 0.06 -0.55 8.42 7.91 2evnA18 LYS 7 HA 0.01 0.29 0.85 -0.75 4.32 4.72 2evnA18 LYS 7 HB2 0.00 0.05 -0.01 -0.04 1.87 1.87 2evnA18 LYS 7 HB3 -0.00 -0.09 0.25 -0.04 1.79 1.91 2evnA18 LYS 7 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.38 2evnA18 LYS 7 HG3 0.02 0.07 -0.04 -0.04 1.46 1.47 2evnA18 LYS 7 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.63 2evnA18 LYS 7 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2evnA18 LYS 7 HE2 0.01 -0.01 -0.17 -0.04 2.99 2.78 2evnA18 LYS 7 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2evnA18 ILE 8 H 0.01 0.29 -0.00 -0.55 8.25 8.00 2evnA18 ILE 8 HA 0.02 0.05 0.75 -0.75 4.18 4.25 2evnA18 ILE 8 HB -0.02 0.07 -0.01 -0.04 1.89 1.89 2evnA18 ILE 8 HG12 0.02 0.05 -0.25 -0.04 1.49 1.27 2evnA18 ILE 8 HG13 0.02 -0.13 -0.17 -0.04 1.21 0.89 2evnA18 ILE 8 HG23 0.10 -0.00 -0.41 -0.04 0.93 0.58 2evnA18 ILE 8 HD13 0.01 -0.04 -0.28 -0.04 0.88 0.54 2evnA18 VAL 9 H 0.05 0.96 0.37 -0.55 8.24 9.07 2evnA18 VAL 9 HA 0.15 0.12 0.56 -0.75 4.13 4.20 2evnA18 VAL 9 HB 0.05 0.02 0.07 -0.04 2.12 2.22 2evnA18 VAL 9 HG13 0.10 0.01 -0.04 -0.04 0.97 1.00 2evnA18 VAL 9 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2evnA18 TRP 10 H 0.34 0.19 0.15 -0.55 7.97 8.10 2evnA18 TRP 10 HA 0.18 0.20 1.05 -0.75 4.62 5.29 2evnA18 TRP 10 HB2 0.36 0.07 -0.02 -0.04 3.23 3.60 2evnA18 TRP 10 HB3 0.12 -0.01 0.18 -0.04 3.23 3.47 2evnA18 TRP 10 HD1 -0.44 0.18 -0.28 -0.04 7.22 6.65 2evnA18 TRP 10 HE1 -0.15 -0.01 -0.21 -0.04 10.20 9.78 2evnA18 TRP 10 HE3 0.10 0.00 0.01 -0.04 7.59 7.66 2evnA18 TRP 10 HZ2 0.02 0.04 -0.04 -0.04 7.44 7.41 2evnA18 TRP 10 HZ3 0.10 0.02 -0.01 -0.04 7.13 7.20 2evnA18 TRP 10 HH2 0.08 0.04 -0.02 -0.04 7.19 7.25 2evnA18 ASN 11 H 0.12 0.84 0.29 -0.55 8.53 9.23 2evnA18 ASN 11 HA -0.19 0.13 0.81 -0.75 4.76 4.75 2evnA18 ASN 11 HB2 0.01 0.04 0.01 -0.04 2.88 2.90 2evnA18 ASN 11 HB3 -0.08 -0.02 0.18 -0.04 2.79 2.83 2evnA18 ASN 11 HD21 -0.04 0.02 -0.02 -0.04 7.03 6.95 2evnA18 ASN 11 HD22 0.02 0.03 -0.05 -0.04 7.74 7.71 2evnA18 GLU 12 H -0.73 0.41 0.07 -0.55 8.60 7.81 2evnA18 GLU 12 HA -0.80 0.06 0.30 -0.75 4.29 3.10 2evnA18 GLU 12 HB2 -0.52 0.06 -0.02 -0.04 2.09 1.57 2evnA18 GLU 12 HB3 -1.60 0.06 0.08 -0.04 1.99 0.49 2evnA18 GLU 12 HG2 -0.58 0.05 0.06 -0.04 2.34 1.83 2evnA18 GLU 12 HG3 -0.76 0.12 0.17 -0.04 2.34 1.83 2evnA18 GLY 13 H -0.28 0.07 -0.29 -0.55 8.43 7.39 2evnA18 GLY 13 HA2 -0.16 0.10 0.38 -0.51 4.01 3.83 2evnA18 GLY 13 HA3 -0.15 0.02 0.27 -0.51 4.01 3.64 2evnA18 LYS 14 H -0.19 0.37 -0.32 -0.55 8.42 7.72 2evnA18 LYS 14 HA -0.13 0.18 0.80 -0.75 4.32 4.42 2evnA18 LYS 14 HB2 -0.13 0.04 -0.02 -0.04 1.87 1.73 2evnA18 LYS 14 HB3 -0.12 -0.01 0.04 -0.04 1.79 1.67 2evnA18 LYS 14 HG2 -0.12 -0.12 -0.16 -0.04 1.46 1.02 2evnA18 LYS 14 HG3 -0.13 -0.01 -0.06 -0.04 1.46 1.23 2evnA18 LYS 14 HD2 -0.11 -0.00 -0.03 -0.04 1.69 1.51 2evnA18 LYS 14 HD3 -0.10 0.12 -0.15 -0.04 1.68 1.50 2evnA18 LYS 14 HE2 -0.09 0.01 -0.05 -0.04 2.99 2.81 2evnA18 LYS 14 HE3 -0.09 -0.04 -0.10 -0.04 2.99 2.72 2evnA18 ARG 15 H -0.22 0.14 -0.29 -0.55 8.46 7.54 2evnA18 ARG 15 HA -0.16 -0.05 0.29 -0.75 4.34 3.67 2evnA18 ARG 15 HB2 -0.36 0.20 0.32 -0.04 1.90 2.01 2evnA18 ARG 15 HB3 -0.80 -0.07 0.19 -0.04 1.80 1.08 2evnA18 ARG 15 HG2 -0.11 0.00 0.07 -0.04 1.67 1.59 2evnA18 ARG 15 HG3 -0.16 0.03 -0.21 -0.04 1.67 1.29 2evnA18 ARG 15 HD2 -0.13 0.00 0.03 -0.04 3.22 3.09 2evnA18 ARG 15 HD3 -0.14 -0.08 0.06 -0.04 3.22 3.02 2evnA18 ARG 16 H -0.11 0.29 -0.05 -0.55 8.46 8.03 2evnA18 ARG 16 HA -0.10 0.14 0.76 -0.75 4.34 4.38 2evnA18 ARG 16 HB2 0.04 0.24 0.04 -0.04 1.90 2.18 2evnA18 ARG 16 HB3 -0.09 0.09 -0.44 -0.04 1.80 1.32 2evnA18 ARG 16 HG2 -0.07 -0.09 -0.12 -0.04 1.67 1.34 2evnA18 ARG 16 HG3 0.04 -0.01 -0.49 -0.04 1.67 1.17 2evnA18 ARG 16 HD2 0.01 0.01 -0.23 -0.04 3.22 2.96 2evnA18 ARG 16 HD3 -0.11 0.02 -0.13 -0.04 3.22 2.96 2evnA18 PHE 17 H 0.12 0.70 0.36 -0.55 8.34 8.97 2evnA18 PHE 17 HA 0.23 0.20 1.15 -0.75 4.62 5.45 2evnA18 PHE 17 HB2 0.06 -0.07 0.10 -0.04 3.15 3.20 2evnA18 PHE 17 HB3 0.07 0.03 -0.06 -0.04 3.06 3.06 2evnA18 PHE 17 HD2 0.06 0.03 -0.15 -0.04 7.28 7.17 2evnA18 PHE 17 HE2 -0.60 -0.02 -0.16 -0.04 7.38 6.56 2evnA18 PHE 17 HZ -0.93 0.03 -0.15 -0.04 7.32 6.23 2evnA18 GLU 18 H 0.24 0.95 0.34 -0.55 8.60 9.59 2evnA18 GLU 18 HA 0.20 0.19 1.11 -0.75 4.29 5.04 2evnA18 GLU 18 HB2 0.10 -0.05 0.01 -0.04 2.09 2.11 2evnA18 GLU 18 HB3 -0.06 0.06 0.03 -0.04 1.99 1.99 2evnA18 GLU 18 HG2 0.20 0.08 0.01 -0.04 2.34 2.59 2evnA18 GLU 18 HG3 0.14 0.01 -0.17 -0.04 2.34 2.27 2evnA18 THR 19 H 0.08 0.70 0.31 -0.55 8.28 8.82 2evnA18 THR 19 HA -0.01 0.08 0.43 -0.75 4.39 4.15 2evnA18 THR 19 HB 0.01 0.12 0.07 -0.04 4.32 4.48 2evnA18 THR 19 HG23 0.01 -0.06 0.04 -0.04 1.22 1.17 2evnA18 GLU 20 H -0.05 0.06 0.14 -0.55 8.60 8.22 2evnA18 GLU 20 HA -0.14 0.16 0.41 -0.75 4.29 3.97 2evnA18 GLU 20 HB2 -0.01 0.04 0.18 -0.04 2.09 2.26 2evnA18 GLU 20 HB3 -0.02 0.14 0.27 -0.04 1.99 2.34 2evnA18 GLU 20 HG2 -0.03 -0.21 0.14 -0.04 2.34 2.20 2evnA18 GLU 20 HG3 -0.02 0.03 -0.13 -0.04 2.34 2.17 2evnA18 ASP 21 H -0.06 -0.15 -1.00 -0.55 8.40 6.64 2evnA18 ASP 21 HA 0.06 0.28 0.75 -0.75 4.63 4.97 2evnA18 ASP 21 HB2 -0.01 0.06 -0.03 -0.04 2.71 2.68 2evnA18 ASP 21 HB3 0.01 -0.10 0.02 -0.04 2.70 2.59 2evnA18 HIS 22 H -0.10 0.35 -0.15 -0.55 8.41 7.97 2evnA18 HIS 22 HA 0.13 0.08 0.29 -0.75 4.63 4.37 2evnA18 HIS 22 HB2 0.05 0.21 -0.08 -0.04 3.26 3.41 2evnA18 HIS 22 HB3 0.05 -0.03 0.04 -0.04 3.20 3.22 2evnA18 HIS 22 HD2 0.03 0.07 -0.35 -0.04 6.97 6.67 2evnA18 HIS 22 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.62 2evnA18 GLU 23 H 0.16 0.10 -1.13 -0.55 8.60 7.19 2evnA18 GLU 23 HA 0.32 0.17 0.52 -0.75 4.29 4.54 2evnA18 GLU 23 HB2 0.09 -0.10 -0.04 -0.04 2.09 2.00 2evnA18 GLU 23 HB3 0.13 -0.03 0.05 -0.04 1.99 2.10 2evnA18 GLU 23 HG2 0.12 0.29 0.04 -0.04 2.34 2.75 2evnA18 GLU 23 HG3 0.09 -0.05 0.02 -0.04 2.34 2.36 2evnA18 ALA 24 H 0.12 -0.08 -0.22 -0.55 8.40 7.68 2evnA18 ALA 24 HA -0.21 0.30 0.81 -0.75 4.34 4.48 2evnA18 ALA 24 HB3 -0.04 -0.04 0.11 -0.04 1.41 1.41 2evnA18 PHE 25 H -0.48 0.48 0.31 -0.55 8.34 8.10 2evnA18 PHE 25 HA 0.06 0.12 0.93 -0.75 4.62 4.98 2evnA18 PHE 25 HB2 0.03 0.07 0.01 -0.04 3.15 3.22 2evnA18 PHE 25 HB3 0.06 -0.00 -0.14 -0.04 3.06 2.93 2evnA18 PHE 25 HD2 -0.01 0.08 -0.45 -0.04 7.28 6.86 2evnA18 PHE 25 HE2 0.14 -0.00 -0.07 -0.04 7.38 7.40 2evnA18 PHE 25 HZ 0.08 -0.03 -0.05 -0.04 7.32 7.27 2evnA18 ILE 26 H 0.27 0.79 0.42 -0.55 8.25 9.17 2evnA18 ILE 26 HA 0.05 0.54 1.07 -0.75 4.18 5.09 2evnA18 ILE 26 HB 0.15 -0.14 -0.05 -0.04 1.89 1.81 2evnA18 ILE 26 HG12 0.08 0.16 -0.24 -0.04 1.49 1.45 2evnA18 ILE 26 HG13 0.04 -0.10 0.12 -0.04 1.21 1.23 2evnA18 ILE 26 HG23 0.29 0.03 -0.18 -0.04 0.93 1.02 2evnA18 ILE 26 HD13 0.03 -0.08 -0.28 -0.04 0.88 0.52 2evnA18 GLU 27 H 0.14 0.63 0.44 -0.55 8.60 9.26 2evnA18 GLU 27 HA 0.03 0.13 0.97 -0.75 4.29 4.67 2evnA18 GLU 27 HB2 0.16 0.09 0.21 -0.04 2.09 2.51 2evnA18 GLU 27 HB3 0.04 0.01 0.17 -0.04 1.99 2.16 2evnA18 GLU 27 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 2evnA18 GLU 27 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 2evnA18 TYR 28 H -0.19 0.63 0.45 -0.55 8.29 8.62 2evnA18 TYR 28 HA 0.00 0.14 0.60 -0.75 4.56 4.55 2evnA18 TYR 28 HB2 -0.03 -0.07 -0.07 -0.04 3.06 2.85 2evnA18 TYR 28 HB3 -0.03 0.02 -0.12 -0.04 2.98 2.81 2evnA18 TYR 28 HD2 -0.20 -0.07 -0.36 -0.04 7.15 6.47 2evnA18 TYR 28 HE2 -0.46 -0.05 -0.29 -0.04 6.85 6.01 2evnA18 LYS 29 H 0.21 0.38 0.30 -0.55 8.42 8.76 2evnA18 LYS 29 HA -0.01 0.16 0.82 -0.75 4.32 4.53 2evnA18 LYS 29 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.82 2evnA18 LYS 29 HB3 -0.01 0.11 -0.02 -0.04 1.79 1.84 2evnA18 LYS 29 HG2 0.06 0.06 0.06 -0.04 1.46 1.60 2evnA18 LYS 29 HG3 0.06 -0.08 0.12 -0.04 1.46 1.51 2evnA18 LYS 29 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.60 2evnA18 LYS 29 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 2evnA18 LYS 29 HE2 -0.00 0.05 -0.04 -0.04 2.99 2.95 2evnA18 LYS 29 HE3 0.00 0.02 -0.11 -0.04 2.99 2.86 2evnA18 MET 30 H 0.09 0.20 0.13 -0.55 8.47 8.34 2evnA18 MET 30 HA 0.11 0.43 0.99 -0.75 4.52 5.29 2evnA18 MET 30 HB2 0.10 -0.03 0.18 -0.04 2.15 2.37 2evnA18 MET 30 HB3 0.09 0.01 -0.01 -0.04 2.03 2.08 2evnA18 MET 30 HG2 0.16 0.05 -0.18 -0.04 2.63 2.62 2evnA18 MET 30 HG3 0.35 -0.10 -0.11 -0.04 2.56 2.66 2evnA18 MET 30 HE3 0.04 -0.00 -0.01 -0.04 2.10 2.09 2evnA18 ARG 31 H 0.06 0.88 0.40 -0.55 8.46 9.25 2evnA18 ARG 31 HA 0.04 0.10 0.60 -0.75 4.34 4.32 2evnA18 ARG 31 HB2 0.04 0.06 0.06 -0.04 1.90 2.01 2evnA18 ARG 31 HB3 0.04 -0.05 0.11 -0.04 1.80 1.85 2evnA18 ARG 31 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 2evnA18 ARG 31 HG3 0.04 0.04 -0.08 -0.04 1.67 1.64 2evnA18 ARG 31 HD2 0.04 0.02 -0.06 -0.04 3.22 3.18 2evnA18 ARG 31 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 2evnA18 ASN 32 H 0.03 0.18 0.17 -0.55 8.53 8.37 2evnA18 ASN 32 HA 0.03 0.07 0.37 -0.75 4.76 4.48 2evnA18 ASN 32 HB2 0.03 -0.01 -0.13 -0.04 2.88 2.73 2evnA18 ASN 32 HB3 0.04 0.05 0.02 -0.04 2.79 2.86 2evnA18 ASN 32 HD21 0.03 0.03 -0.02 -0.04 7.03 7.03 2evnA18 ASN 32 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 2evnA18 ASN 33 H 0.03 0.08 -0.03 -0.55 8.53 8.07 2evnA18 ASN 33 HA 0.03 0.01 0.26 -0.75 4.76 4.32 2evnA18 ASN 33 HB2 0.03 -0.09 -0.16 -0.04 2.88 2.62 2evnA18 ASN 33 HB3 0.04 0.25 0.14 -0.04 2.79 3.17 2evnA18 ASN 33 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 2evnA18 ASN 33 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 2evnA18 GLY 34 H 0.05 0.03 -0.97 -0.55 8.43 6.99 2evnA18 GLY 34 HA2 0.07 -0.08 0.06 -0.51 4.01 3.54 2evnA18 GLY 34 HA3 0.06 0.14 0.63 -0.51 4.01 4.34 2evnA18 LYS 35 H 0.05 0.37 -0.03 -0.55 8.42 8.26 2evnA18 LYS 35 HA 0.06 0.24 0.86 -0.75 4.32 4.73 2evnA18 LYS 35 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 2evnA18 LYS 35 HB3 0.04 -0.03 0.16 -0.04 1.79 1.92 2evnA18 LYS 35 HG2 0.05 0.11 -0.12 -0.04 1.46 1.45 2evnA18 LYS 35 HG3 0.04 -0.09 0.02 -0.04 1.46 1.39 2evnA18 LYS 35 HD2 0.05 0.01 0.04 -0.04 1.69 1.75 2evnA18 LYS 35 HD3 0.07 0.14 -0.17 -0.04 1.68 1.68 2evnA18 LYS 35 HE2 0.06 0.04 -0.14 -0.04 2.99 2.91 2evnA18 LYS 35 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 2evnA18 VAL 36 H 0.05 0.32 0.02 -0.55 8.24 8.08 2evnA18 VAL 36 HA 0.03 0.36 0.75 -0.75 4.13 4.52 2evnA18 VAL 36 HB 0.04 -0.18 -0.04 -0.04 2.12 1.90 2evnA18 VAL 36 HG13 0.02 -0.02 -0.39 -0.04 0.97 0.54 2evnA18 VAL 36 HG23 0.03 0.02 -0.26 -0.04 0.95 0.70 2evnA18 MET 37 H 0.02 1.03 0.29 -0.55 8.47 9.27 2evnA18 MET 37 HA 0.08 0.20 0.93 -0.75 4.52 4.98 2evnA18 MET 37 HB2 -0.05 0.10 0.10 -0.04 2.15 2.26 2evnA18 MET 37 HB3 -0.13 -0.07 -0.12 -0.04 2.03 1.67 2evnA18 MET 37 HG2 0.00 -0.05 -0.19 -0.04 2.63 2.35 2evnA18 MET 37 HG3 0.01 0.07 -0.26 -0.04 2.56 2.34 2evnA18 MET 37 HE3 -0.81 -0.03 -0.13 -0.04 2.10 1.10 2evnA18 ASP 38 H 0.09 0.91 0.37 -0.55 8.40 9.21 2evnA18 ASP 38 HA 0.02 0.32 1.02 -0.75 4.63 5.24 2evnA18 ASP 38 HB2 0.04 -0.00 0.10 -0.04 2.71 2.82 2evnA18 ASP 38 HB3 0.06 -0.05 0.27 -0.04 2.70 2.94 2evnA18 LEU 39 H -0.01 0.51 0.27 -0.55 8.37 8.60 2evnA18 LEU 39 HA 0.09 0.26 0.73 -0.75 4.35 4.67 2evnA18 LEU 39 HB2 -0.08 -0.16 0.21 -0.04 1.64 1.57 2evnA18 LEU 39 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 2evnA18 LEU 39 HG -0.13 0.07 -0.04 -0.04 1.64 1.50 2evnA18 LEU 39 HD13 -0.15 0.02 -0.25 -0.04 0.93 0.51 2evnA18 LEU 39 HD23 -0.57 -0.02 -0.04 -0.04 0.89 0.22 2evnA18 VAL 40 H 0.12 0.85 0.25 -0.55 8.24 8.92 2evnA18 VAL 40 HA 0.10 -0.04 0.79 -0.75 4.13 4.22 2evnA18 VAL 40 HB 0.10 0.01 -0.02 -0.04 2.12 2.17 2evnA18 VAL 40 HG13 0.07 -0.00 -0.09 -0.04 0.97 0.91 2evnA18 VAL 40 HG23 0.06 0.06 -0.16 -0.04 0.95 0.88 2evnA18 HIS 41 H 0.15 0.06 -0.03 -0.55 8.41 8.05 2evnA18 HIS 41 HA 0.06 -0.01 0.38 -0.75 4.63 4.30 2evnA18 HIS 41 HB2 0.04 -0.01 -0.18 -0.04 3.26 3.08 2evnA18 HIS 41 HB3 0.09 0.22 -0.18 -0.04 3.20 3.29 2evnA18 HIS 41 HD2 0.02 0.04 -0.24 -0.04 6.97 6.74 2evnA18 HIS 41 HE1 0.21 0.02 -0.07 -0.04 7.75 7.87 2evnA18 THR 42 H 0.18 0.06 0.17 -0.55 8.28 8.14 2evnA18 THR 42 HA -0.02 0.28 1.02 -0.75 4.39 4.92 2evnA18 THR 42 HB 0.15 0.00 0.10 -0.04 4.32 4.53 2evnA18 THR 42 HG23 0.28 -0.03 0.19 -0.04 1.22 1.61 2evnA18 TYR 43 H -0.26 0.75 0.34 -0.55 8.29 8.58 2evnA18 TYR 43 HA -0.21 0.16 1.04 -0.75 4.56 4.80 2evnA18 TYR 43 HB2 -1.06 0.03 -0.05 -0.04 3.06 1.95 2evnA18 TYR 43 HB3 -1.24 -0.01 0.10 -0.04 2.98 1.79 2evnA18 TYR 43 HD2 -0.17 0.12 0.05 -0.04 7.15 7.10 2evnA18 TYR 43 HE2 0.04 -0.01 0.01 -0.04 6.85 6.85 2evnA18 VAL 44 H -0.53 0.27 0.11 -0.55 8.24 7.54 2evnA18 VAL 44 HA -0.18 0.09 0.64 -0.75 4.13 3.92 2evnA18 VAL 44 HB -0.08 0.05 -0.27 -0.04 2.12 1.77 2evnA18 VAL 44 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.73 2evnA18 VAL 44 HG23 -0.05 0.05 -0.28 -0.04 0.95 0.64 2evnA18 PRO 45 HA -0.14 0.16 0.48 -0.51 4.44 4.42 2evnA18 PRO 45 HB2 0.21 -0.11 -0.04 -0.04 2.28 2.29 2evnA18 PRO 45 HB3 0.09 0.10 0.11 -0.04 2.02 2.28 2evnA18 PRO 45 HG2 0.07 0.02 -0.05 -0.04 2.03 2.03 2evnA18 PRO 45 HG3 0.01 0.18 -0.08 -0.04 2.03 2.11 2evnA18 PRO 45 HD2 -0.02 0.03 0.05 -0.04 3.68 3.69 2evnA18 PRO 45 HD3 -0.10 0.29 -0.25 -0.04 3.65 3.55 2evnA18 SER 46 H -0.12 0.22 0.17 -0.55 8.46 8.18 2evnA18 SER 46 HA -0.12 0.10 0.31 -0.75 4.49 4.02 2evnA18 SER 46 HB2 -0.47 0.02 0.08 -0.04 3.95 3.54 2evnA18 SER 46 HB3 -0.21 0.07 0.09 -0.04 3.93 3.84 2evnA18 PHE 47 H -0.12 0.06 -0.31 -0.55 8.34 7.42 2evnA18 PHE 47 HA -0.02 0.12 0.28 -0.75 4.62 4.24 2evnA18 PHE 47 HB2 -0.03 -0.05 -0.02 -0.04 3.15 3.01 2evnA18 PHE 47 HB3 -0.02 0.07 -0.00 -0.04 3.06 3.07 2evnA18 PHE 47 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.21 2evnA18 PHE 47 HE2 -0.01 0.03 0.01 -0.04 7.38 7.37 2evnA18 PHE 47 HZ -0.00 0.04 0.01 -0.04 7.32 7.32 2evnA18 LYS 48 H 0.07 0.44 -0.42 -0.55 8.42 7.95 2evnA18 LYS 48 HA 0.02 0.26 0.82 -0.75 4.32 4.67 2evnA18 LYS 48 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 2evnA18 LYS 48 HB3 -0.03 -0.13 0.10 -0.04 1.79 1.69 2evnA18 LYS 48 HG2 -0.02 0.07 -0.09 -0.04 1.46 1.39 2evnA18 LYS 48 HG3 0.07 -0.02 -0.42 -0.04 1.46 1.05 2evnA18 LYS 48 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 2evnA18 LYS 48 HD3 -0.02 0.06 -0.08 -0.04 1.68 1.60 2evnA18 LYS 48 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.90 2evnA18 LYS 48 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2evnA18 ARG 49 H -0.01 0.40 -0.21 -0.55 8.46 8.08 2evnA18 ARG 49 HA 0.01 0.01 0.44 -0.75 4.34 4.04 2evnA18 ARG 49 HB2 -0.04 0.11 0.15 -0.04 1.90 2.09 2evnA18 ARG 49 HB3 -0.02 0.02 -0.02 -0.04 1.80 1.74 2evnA18 ARG 49 HG2 -0.10 0.00 -0.05 -0.04 1.67 1.48 2evnA18 ARG 49 HG3 -0.09 0.15 -0.43 -0.04 1.67 1.26 2evnA18 ARG 49 HD2 -0.13 0.02 -0.04 -0.04 3.22 3.03 2evnA18 ARG 49 HD3 -0.10 -0.05 0.02 -0.04 3.22 3.05 2evnA18 GLY 50 H 0.01 0.27 -0.09 -0.55 8.43 8.08 2evnA18 GLY 50 HA2 0.08 0.15 0.51 -0.51 4.01 4.24 2evnA18 GLY 50 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 2evnA18 LEU 51 H 0.02 -0.01 -0.83 -0.55 8.37 7.01 2evnA18 LEU 51 HA 0.00 0.23 0.50 -0.75 4.35 4.34 2evnA18 LEU 51 HB2 -0.03 -0.12 0.15 -0.04 1.64 1.60 2evnA18 LEU 51 HB3 -0.07 0.00 0.06 -0.04 1.64 1.59 2evnA18 LEU 51 HG 0.02 0.12 0.09 -0.04 1.64 1.83 2evnA18 LEU 51 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.83 2evnA18 LEU 51 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 2evnA18 GLY 52 H 0.03 0.24 -0.35 -0.55 8.43 7.80 2evnA18 GLY 52 HA2 -0.00 0.04 0.30 -0.51 4.01 3.83 2evnA18 GLY 52 HA3 -0.03 0.34 0.90 -0.51 4.01 4.72 2evnA18 LEU 53 H -0.11 0.23 -0.16 -0.55 8.37 7.79 2evnA18 LEU 53 HA -0.30 0.08 0.12 -0.75 4.35 3.50 2evnA18 LEU 53 HB2 -0.13 0.06 0.07 -0.04 1.64 1.60 2evnA18 LEU 53 HB3 -0.05 0.04 0.02 -0.04 1.64 1.61 2evnA18 LEU 53 HG -0.06 -0.02 -0.04 -0.04 1.64 1.48 2evnA18 LEU 53 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.62 2evnA18 LEU 53 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2evnA18 ALA 54 H 0.03 0.22 -0.26 -0.55 8.40 7.85 2evnA18 ALA 54 HA 0.05 0.08 0.29 -0.75 4.34 4.00 2evnA18 ALA 54 HB3 0.26 0.02 -0.01 -0.04 1.41 1.64 2evnA18 SER 55 H -0.02 0.33 -0.12 -0.55 8.46 8.11 2evnA18 SER 55 HA -0.03 -0.02 0.50 -0.75 4.49 4.20 2evnA18 SER 55 HB2 -0.58 -0.00 0.04 -0.04 3.95 3.37 2evnA18 SER 55 HB3 -1.66 -0.03 0.11 -0.04 3.93 2.31 2evnA18 HIS 56 H 0.11 0.36 -0.34 -0.55 8.41 8.00 2evnA18 HIS 56 HA -0.12 0.06 0.36 -0.75 4.63 4.17 2evnA18 HIS 56 HB2 -0.07 0.08 0.06 -0.04 3.26 3.29 2evnA18 HIS 56 HB3 -0.07 -0.01 -0.06 -0.04 3.20 3.01 2evnA18 HIS 56 HD2 -0.16 0.12 -0.22 -0.04 6.97 6.67 2evnA18 HIS 56 HE1 -0.03 0.07 -0.01 -0.04 7.75 7.74 2evnA18 LEU 57 H 0.03 0.47 -0.39 -0.55 8.37 7.93 2evnA18 LEU 57 HA -0.04 0.05 0.47 -0.75 4.35 4.08 2evnA18 LEU 57 HB2 0.03 0.20 0.10 -0.04 1.64 1.94 2evnA18 LEU 57 HB3 0.08 -0.02 -0.08 -0.04 1.64 1.57 2evnA18 LEU 57 HG 0.02 0.18 -0.06 -0.04 1.64 1.75 2evnA18 LEU 57 HD13 -0.01 -0.04 -0.21 -0.04 0.93 0.63 2evnA18 LEU 57 HD23 0.08 -0.02 -0.22 -0.04 0.89 0.70 2evnA18 CYS 58 H -0.05 0.31 -0.12 -0.55 8.50 8.10 2evnA18 CYS 58 HA -0.23 0.04 0.42 -0.75 4.58 4.05 2evnA18 CYS 58 HB2 -0.03 -0.04 0.10 -0.04 2.97 2.96 2evnA18 CYS 58 HB3 -0.07 0.13 0.16 -0.04 2.97 3.15 2evnA18 VAL 59 H -0.18 0.86 -0.09 -0.55 8.24 8.29 2evnA18 VAL 59 HA -0.13 0.03 0.43 -0.75 4.13 3.71 2evnA18 VAL 59 HB -0.22 0.04 0.07 -0.04 2.12 1.97 2evnA18 VAL 59 HG13 -0.17 0.00 -0.11 -0.04 0.97 0.66 2evnA18 VAL 59 HG23 -0.09 0.05 -0.06 -0.04 0.95 0.81 2evnA18 ALA 60 H -0.29 0.40 -0.46 -0.55 8.40 7.50 2evnA18 ALA 60 HA -0.39 0.03 0.40 -0.75 4.34 3.63 2evnA18 ALA 60 HB3 -0.63 0.07 0.06 -0.04 1.41 0.87 2evnA18 ALA 61 H -0.48 0.35 -0.43 -0.55 8.40 7.29 2evnA18 ALA 61 HA -0.27 0.07 0.46 -0.75 4.34 3.85 2evnA18 ALA 61 HB3 -0.21 0.04 0.00 -0.04 1.41 1.21 2evnA18 PHE 62 H -0.60 0.41 -0.17 -0.55 8.34 7.42 2evnA18 PHE 62 HA -0.35 0.03 0.42 -0.75 4.62 3.97 2evnA18 PHE 62 HB2 -1.21 0.11 0.22 -0.04 3.15 2.23 2evnA18 PHE 62 HB3 -1.90 0.01 -0.04 -0.04 3.06 1.08 2evnA18 PHE 62 HD2 -0.63 -0.03 -0.06 -0.04 7.28 6.51 2evnA18 PHE 62 HE2 -0.16 -0.03 -0.15 -0.04 7.38 7.00 2evnA18 PHE 62 HZ -0.04 -0.04 -0.13 -0.04 7.32 7.06 2evnA18 GLU 63 H -0.31 0.82 -0.09 -0.55 8.60 8.48 2evnA18 GLU 63 HA 0.02 0.00 0.30 -0.75 4.29 3.86 2evnA18 GLU 63 HB2 -0.20 0.11 0.09 -0.04 2.09 2.05 2evnA18 GLU 63 HB3 -0.06 -0.03 -0.01 -0.04 1.99 1.84 2evnA18 GLU 63 HG2 -0.16 0.13 0.02 -0.04 2.34 2.29 2evnA18 GLU 63 HG3 -0.09 -0.05 -0.05 -0.04 2.34 2.11 2evnA18 HIS 64 H -0.15 0.25 -0.66 -0.55 8.41 7.31 2evnA18 HIS 64 HA -0.16 0.03 0.35 -0.75 4.63 4.09 2evnA18 HIS 64 HB2 -0.29 0.06 0.06 -0.04 3.26 3.06 2evnA18 HIS 64 HB3 -0.25 0.10 0.11 -0.04 3.20 3.11 2evnA18 HIS 64 HD2 -0.45 -0.02 -0.04 -0.04 6.97 6.42 2evnA18 HIS 64 HE1 -0.30 0.00 -0.10 -0.04 7.75 7.30 2evnA18 ALA 65 H -0.05 0.57 -0.07 -0.55 8.40 8.30 2evnA18 ALA 65 HA -0.07 0.05 0.33 -0.75 4.34 3.90 2evnA18 ALA 65 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 2evnA18 SER 66 H 0.06 0.68 0.03 -0.55 8.46 8.67 2evnA18 SER 66 HA 0.09 0.08 0.34 -0.75 4.49 4.25 2evnA18 SER 66 HB2 0.18 -0.03 -0.02 -0.04 3.95 4.04 2evnA18 SER 66 HB3 0.30 -0.03 0.06 -0.04 3.93 4.22 2evnA18 SER 67 H 0.01 0.35 -0.41 -0.55 8.46 7.86 2evnA18 SER 67 HA 0.01 0.01 0.37 -0.75 4.49 4.13 2evnA18 SER 67 HB2 -0.06 0.12 0.09 -0.04 3.95 4.06 2evnA18 SER 67 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.85 2evnA18 HIS 68 H -0.01 0.33 -0.37 -0.55 8.41 7.82 2evnA18 HIS 68 HA -0.07 0.09 0.72 -0.75 4.63 4.61 2evnA18 HIS 68 HB2 -0.27 -0.01 0.06 -0.04 3.26 3.00 2evnA18 HIS 68 HB3 -0.17 0.03 0.06 -0.04 3.20 3.07 2evnA18 HIS 68 HD2 -0.08 -0.03 0.01 -0.04 6.97 6.82 2evnA18 HIS 68 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72 2evnA18 SER 69 H 0.01 0.25 -0.50 -0.55 8.46 7.68 2evnA18 SER 69 HA 0.01 0.04 0.30 -0.75 4.49 4.09 2evnA18 SER 69 HB2 -0.07 0.16 0.13 -0.04 3.95 4.14 2evnA18 SER 69 HB3 -0.02 -0.08 0.18 -0.04 3.93 3.97 2evnA18 ILE 70 H 0.05 0.59 -0.06 -0.55 8.25 8.28 2evnA18 ILE 70 HA 0.06 0.19 0.86 -0.75 4.18 4.54 2evnA18 ILE 70 HB 0.03 -0.21 -0.03 -0.04 1.89 1.64 2evnA18 ILE 70 HG12 0.18 0.13 -0.15 -0.04 1.49 1.61 2evnA18 ILE 70 HG13 0.14 -0.02 -0.33 -0.04 1.21 0.96 2evnA18 ILE 70 HG23 0.04 0.06 -0.24 -0.04 0.93 0.75 2evnA18 ILE 70 HD13 -0.11 -0.04 -0.11 -0.04 0.88 0.58 2evnA18 SER 71 H 0.04 0.65 0.31 -0.55 8.46 8.92 2evnA18 SER 71 HA 0.06 0.23 0.92 -0.75 4.49 4.94 2evnA18 SER 71 HB2 0.04 -0.01 0.16 -0.04 3.95 4.10 2evnA18 SER 71 HB3 0.03 -0.09 0.19 -0.04 3.93 4.02 2evnA18 ILE 72 H 0.05 0.89 0.14 -0.55 8.25 8.78 2evnA18 ILE 72 HA 0.00 0.06 0.96 -0.75 4.18 4.44 2evnA18 ILE 72 HB 0.14 -0.03 -0.19 -0.04 1.89 1.78 2evnA18 ILE 72 HG12 -0.03 0.03 -0.17 -0.04 1.49 1.28 2evnA18 ILE 72 HG13 0.07 0.10 -0.52 -0.04 1.21 0.81 2evnA18 ILE 72 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.61 2evnA18 ILE 72 HD13 -0.03 -0.01 -0.19 -0.04 0.88 0.61 2evnA18 ILE 73 H -0.02 0.79 0.17 -0.55 8.25 8.64 2evnA18 ILE 73 HA -0.10 0.20 0.69 -0.75 4.18 4.22 2evnA18 ILE 73 HB 0.00 -0.09 0.04 -0.04 1.89 1.80 2evnA18 ILE 73 HG12 -0.04 0.01 -0.51 -0.04 1.49 0.91 2evnA18 ILE 73 HG13 -0.01 -0.04 -0.11 -0.04 1.21 1.00 2evnA18 ILE 73 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 2evnA18 ILE 73 HD13 -0.26 0.03 0.06 -0.04 0.88 0.68 2evnA18 PRO 74 HA -0.01 0.06 0.75 -0.51 4.44 4.73 2evnA18 PRO 74 HB2 0.07 -0.14 -0.02 -0.04 2.28 2.14 2evnA18 PRO 74 HB3 -0.05 0.06 -0.00 -0.04 2.02 1.99 2evnA18 PRO 74 HG2 0.12 0.05 0.02 -0.04 2.03 2.17 2evnA18 PRO 74 HG3 0.11 0.11 -0.06 -0.04 2.03 2.15 2evnA18 PRO 74 HD2 0.04 0.19 0.18 -0.04 3.68 4.04 2evnA18 PRO 74 HD3 -0.02 0.22 0.09 -0.04 3.65 3.90 2evnA18 SER 75 H 0.05 0.52 0.31 -0.55 8.46 8.80 2evnA18 SER 75 HA 0.07 0.17 0.81 -0.75 4.49 4.78 2evnA18 SER 75 HB2 0.06 0.06 0.07 -0.04 3.95 4.10 2evnA18 SER 75 HB3 0.07 0.00 0.18 -0.04 3.93 4.15 2evnA18 CYS 76 H 0.07 0.63 0.12 -0.55 8.50 8.78 2evnA18 CYS 76 HA 0.15 0.04 0.63 -0.75 4.58 4.65 2evnA18 CYS 76 HB2 0.05 0.03 -0.03 -0.04 2.97 2.98 2evnA18 CYS 76 HB3 0.14 -0.02 0.12 -0.04 2.97 3.17 2evnA18 SER 77 H 0.10 0.28 -1.53 -0.55 8.46 6.77 2evnA18 SER 77 HA 0.10 -0.06 0.24 -0.75 4.49 4.01 2evnA18 SER 77 HB2 0.11 -0.10 0.12 -0.04 3.95 4.04 2evnA18 SER 77 HB3 0.11 0.47 0.20 -0.04 3.93 4.67 2evnA18 TYR 78 H 0.23 0.11 -0.76 -0.55 8.29 7.32 2evnA18 TYR 78 HA 0.01 0.11 0.66 -0.75 4.56 4.58 2evnA18 TYR 78 HB2 0.03 0.05 0.11 -0.04 3.06 3.21 2evnA18 TYR 78 HB3 0.07 -0.02 0.11 -0.04 2.98 3.09 2evnA18 TYR 78 HD2 0.05 -0.01 0.01 -0.04 7.15 7.17 2evnA18 TYR 78 HE2 0.11 -0.03 -0.07 -0.04 6.85 6.82 2evnA18 VAL 79 H 0.12 0.72 0.16 -0.55 8.24 8.70 2evnA18 VAL 79 HA -0.13 0.06 0.48 -0.75 4.13 3.78 2evnA18 VAL 79 HB 0.13 0.03 0.07 -0.04 2.12 2.31 2evnA18 VAL 79 HG13 0.29 0.01 -0.12 -0.04 0.97 1.10 2evnA18 VAL 79 HG23 0.28 0.00 -0.01 -0.04 0.95 1.19 2evnA18 SER 80 H 0.08 0.13 -0.21 -0.55 8.46 7.92 2evnA18 SER 80 HA 0.19 0.10 0.14 -0.75 4.49 4.17 2evnA18 SER 80 HB2 0.13 -0.03 -0.02 -0.04 3.95 3.98 2evnA18 SER 80 HB3 0.11 -0.01 0.11 -0.04 3.93 4.10 2evnA18 ASP 81 H 0.01 0.53 -0.38 -0.55 8.40 8.01 2evnA18 ASP 81 HA 0.04 -0.18 0.40 -0.75 4.63 4.14 2evnA18 ASP 81 HB2 0.04 -0.08 0.15 -0.04 2.71 2.77 2evnA18 ASP 81 HB3 -0.02 0.14 0.21 -0.04 2.70 2.99 2evnA18 THR 82 H -0.24 0.32 -0.07 -0.55 8.28 7.74 2evnA18 THR 82 HA -0.14 0.16 0.80 -0.75 4.39 4.46 2evnA18 THR 82 HB -0.28 -0.03 0.10 -0.04 4.32 4.07 2evnA18 THR 82 HG23 -1.23 0.13 0.14 -0.04 1.22 0.22 2evnA18 PHE 83 H -0.31 0.47 0.15 -0.55 8.34 8.10 2evnA18 PHE 83 HA 0.00 0.05 0.34 -0.75 4.62 4.27 2evnA18 PHE 83 HB2 0.00 0.14 0.08 -0.04 3.15 3.33 2evnA18 PHE 83 HB3 0.05 -0.01 0.01 -0.04 3.06 3.07 2evnA18 PHE 83 HD2 -0.10 -0.04 0.07 -0.04 7.28 7.17 2evnA18 PHE 83 HE2 -0.16 -0.01 -0.03 -0.04 7.38 7.14 2evnA18 PHE 83 HZ 0.07 0.02 0.00 -0.04 7.32 7.37 2evnA18 LEU 84 H 0.13 0.26 -0.25 -0.55 8.37 7.97 2evnA18 LEU 84 HA 0.18 0.14 0.44 -0.75 4.35 4.35 2evnA18 LEU 84 HB2 0.13 0.50 0.23 -0.04 1.64 2.45 2evnA18 LEU 84 HB3 0.12 0.18 0.07 -0.04 1.64 1.96 2evnA18 LEU 84 HG 0.28 -0.15 -0.12 -0.04 1.64 1.62 2evnA18 LEU 84 HD13 0.28 -0.01 -0.13 -0.04 0.93 1.04 2evnA18 LEU 84 HD23 0.15 0.03 -0.01 -0.04 0.89 1.02 2evnA18 PRO 85 HA 0.02 0.06 0.52 -0.51 4.44 4.52 2evnA18 PRO 85 HB2 0.01 0.08 -0.05 -0.04 2.28 2.27 2evnA18 PRO 85 HB3 0.01 -0.05 0.08 -0.04 2.02 2.01 2evnA18 PRO 85 HG2 -0.00 0.19 0.20 -0.04 2.03 2.37 2evnA18 PRO 85 HG3 0.02 -0.11 0.08 -0.04 2.03 1.97 2evnA18 PRO 85 HD2 0.02 0.03 -0.81 -0.04 3.68 2.88 2evnA18 PRO 85 HD3 0.05 0.16 -0.03 -0.04 3.65 3.79 2evnA18 ARG 86 H 0.07 0.17 -0.56 -0.55 8.46 7.59 2evnA18 ARG 86 HA 0.04 0.02 0.49 -0.75 4.34 4.13 2evnA18 ARG 86 HB2 0.12 0.04 0.12 -0.04 1.90 2.13 2evnA18 ARG 86 HB3 0.19 0.23 0.25 -0.04 1.80 2.43 2evnA18 ARG 86 HG2 0.09 0.01 -0.16 -0.04 1.67 1.57 2evnA18 ARG 86 HG3 0.09 -0.04 0.03 -0.04 1.67 1.71 2evnA18 ARG 86 HD2 0.30 -0.04 -0.01 -0.04 3.22 3.42 2evnA18 ARG 86 HD3 0.25 -0.02 0.00 -0.04 3.22 3.41 2evnA18 ASN 87 H 0.11 0.70 -0.01 -0.55 8.53 8.79 2evnA18 ASN 87 HA -0.03 0.20 0.85 -0.75 4.76 5.02 2evnA18 ASN 87 HB2 0.17 -0.02 0.18 -0.04 2.88 3.17 2evnA18 ASN 87 HB3 -0.02 -0.06 0.08 -0.04 2.79 2.75 2evnA18 ASN 87 HD21 0.11 -0.05 -0.02 -0.04 7.03 7.04 2evnA18 ASN 87 HD22 0.05 -0.02 -0.06 -0.04 7.74 7.67 2evnA18 PRO 88 HA -0.04 0.19 0.42 -0.51 4.44 4.50 2evnA18 PRO 88 HB2 -0.07 -0.07 0.23 -0.04 2.28 2.33 2evnA18 PRO 88 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2evnA18 PRO 88 HG2 -0.05 -0.05 0.02 -0.04 2.03 1.91 2evnA18 PRO 88 HG3 -0.02 0.20 -0.08 -0.04 2.03 2.09 2evnA18 PRO 88 HD2 -0.10 0.02 -0.00 -0.04 3.68 3.55 2evnA18 PRO 88 HD3 -0.04 0.37 -0.33 -0.04 3.65 3.62 2evnA18 SER 89 H -0.49 0.50 -0.35 -0.55 8.46 7.57 2evnA18 SER 89 HA -0.35 0.21 0.67 -0.75 4.49 4.26 2evnA18 SER 89 HB2 -1.26 0.02 -0.03 -0.04 3.95 2.64 2evnA18 SER 89 HB3 -0.63 0.01 0.10 -0.04 3.93 3.37 2evnA18 TRP 90 H -0.28 0.18 -0.15 -0.55 7.97 7.18 2evnA18 TRP 90 HA -0.23 0.24 0.79 -0.75 4.62 4.67 2evnA18 TRP 90 HB2 -0.68 0.06 0.02 -0.04 3.23 2.59 2evnA18 TRP 90 HB3 -0.88 -0.03 0.11 -0.04 3.23 2.38 2evnA18 TRP 90 HD1 -0.51 0.14 0.04 -0.04 7.22 6.86 2evnA18 TRP 90 HE1 -0.22 0.01 -0.03 -0.04 10.20 9.92 2evnA18 TRP 90 HE3 -0.19 0.04 -0.05 -0.04 7.59 7.34 2evnA18 TRP 90 HZ2 -0.11 -0.01 -0.06 -0.04 7.44 7.22 2evnA18 TRP 90 HZ3 -0.05 0.04 -0.15 -0.04 7.13 6.93 2evnA18 TRP 90 HH2 -0.06 0.01 -0.08 -0.04 7.19 7.01 2evnA18 LYS 91 H -0.07 0.14 -0.32 -0.55 8.42 7.62 2evnA18 LYS 91 HA 0.06 0.06 0.30 -0.75 4.32 3.98 2evnA18 LYS 91 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 2evnA18 LYS 91 HB3 0.00 0.07 -0.02 -0.04 1.79 1.80 2evnA18 LYS 91 HG2 0.02 -0.05 0.10 -0.04 1.46 1.49 2evnA18 LYS 91 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 2evnA18 LYS 91 HD2 -0.03 0.04 0.05 -0.04 1.69 1.70 2evnA18 LYS 91 HD3 -0.01 0.02 0.04 -0.04 1.68 1.68 2evnA18 LYS 91 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2evnA18 LYS 91 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 2evnA18 PRO 92 HA 0.02 0.07 0.32 -0.51 4.44 4.34 2evnA18 PRO 92 HB2 0.03 0.06 -0.06 -0.04 2.28 2.27 2evnA18 PRO 92 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 2evnA18 PRO 92 HG2 0.02 0.04 -0.08 -0.04 2.03 1.97 2evnA18 PRO 92 HG3 -0.05 0.03 0.00 -0.04 2.03 1.97 2evnA18 PRO 92 HD2 -0.05 -0.09 -0.26 -0.04 3.68 3.23 2evnA18 PRO 92 HD3 -0.04 0.11 0.01 -0.04 3.65 3.68 2evnA18 LEU 93 H 0.10 0.14 -1.01 -0.55 8.37 7.06 2evnA18 LEU 93 HA 0.09 0.22 0.85 -0.75 4.35 4.76 2evnA18 LEU 93 HB2 0.25 0.06 0.12 -0.04 1.64 2.03 2evnA18 LEU 93 HB3 0.19 -0.07 -0.01 -0.04 1.64 1.71 2evnA18 LEU 93 HG 0.22 -0.07 -0.12 -0.04 1.64 1.63 2evnA18 LEU 93 HD13 0.40 -0.03 0.02 -0.04 0.93 1.28 2evnA18 LEU 93 HD23 0.13 0.06 -0.16 -0.04 0.89 0.88 2evnA18 ILE 94 H 0.13 0.31 0.08 -0.55 8.25 8.22 2evnA18 ILE 94 HA 0.02 0.40 0.85 -0.75 4.18 4.69 2evnA18 ILE 94 HB 0.01 -0.14 0.14 -0.04 1.89 1.86 2evnA18 ILE 94 HG12 0.20 0.09 -0.17 -0.04 1.49 1.56 2evnA18 ILE 94 HG13 0.13 0.06 -0.54 -0.04 1.21 0.82 2evnA18 ILE 94 HG23 0.27 -0.05 -0.19 -0.04 0.93 0.92 2evnA18 ILE 94 HD13 0.19 0.00 -0.24 -0.04 0.88 0.79 2evnA18 HIS 95 H -0.11 0.06 0.11 -0.55 8.41 7.93 2evnA18 HIS 95 HA 0.01 0.07 0.55 -0.75 4.63 4.50 2evnA18 HIS 95 HB2 0.05 0.08 0.09 -0.04 3.26 3.44 2evnA18 HIS 95 HB3 -0.03 0.03 -0.16 -0.04 3.20 3.00 2evnA18 HIS 95 HD2 -0.02 0.04 -0.01 -0.04 6.97 6.94 2evnA18 HIS 95 HE1 0.22 -0.06 0.08 -0.04 7.75 7.94 2evnA18 SER 96 H 0.20 0.23 -0.10 -0.55 8.46 8.24 2evnA18 SER 96 HA 0.07 0.04 0.27 -0.75 4.49 4.11 2evnA18 SER 96 HB2 0.04 -0.06 -0.05 -0.04 3.95 3.84 2evnA18 SER 96 HB3 0.03 -0.07 -0.03 -0.04 3.93 3.81 2evnA18 GLU 97 H 0.09 0.27 -0.06 -0.55 8.60 8.35 2evnA18 GLU 97 HA 0.11 0.31 0.63 -0.75 4.29 4.59 2evnA18 GLU 97 HB2 0.06 0.11 -0.08 -0.04 2.09 2.13 2evnA18 GLU 97 HB3 0.07 -0.08 0.01 -0.04 1.99 1.94 2evnA18 GLU 97 HG2 0.08 -0.82 0.19 -0.04 2.34 1.74 2evnA18 GLU 97 HG3 0.05 0.28 0.18 -0.04 2.34 2.81 2evnA18 VAL 98 H 0.11 0.19 -0.04 -0.55 8.24 7.95 2evnA18 VAL 98 HA 0.18 0.05 0.28 -0.75 4.13 3.88 2evnA18 VAL 98 HB 0.10 0.03 0.09 -0.04 2.12 2.30 2evnA18 VAL 98 HG13 0.11 -0.02 0.12 -0.04 0.97 1.14 2evnA18 VAL 98 HG23 0.14 0.01 -0.08 -0.04 0.95 0.99 2evnA18 PHE 99 H 0.19 -0.15 -0.04 -0.55 8.34 7.78 2evnA18 PHE 99 HA -0.05 0.25 0.88 -0.75 4.62 4.95 2evnA18 PHE 99 HB2 0.04 0.02 -0.24 -0.04 3.15 2.94 2evnA18 PHE 99 HB3 -0.00 -0.05 -0.01 -0.04 3.06 2.96 2evnA18 PHE 99 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 2evnA18 PHE 99 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.33 2evnA18 PHE 99 HZ -0.03 -0.01 0.00 -0.04 7.32 7.24 2evnA18 LYS 100 H 0.11 -0.14 0.09 -0.55 8.42 7.93 2evnA18 LYS 100 HA -0.11 0.14 0.43 -0.75 4.32 4.03 2evnA18 LYS 100 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2evnA18 LYS 100 HB3 0.06 0.04 0.10 -0.04 1.79 1.95 2evnA18 LYS 100 HG2 0.04 0.06 0.02 -0.04 1.46 1.54 2evnA18 LYS 100 HG3 0.05 -0.18 0.02 -0.04 1.46 1.30 2evnA18 LYS 100 HD2 0.01 0.05 -0.61 -0.04 1.69 1.10 2evnA18 LYS 100 HD3 0.01 0.02 -0.08 -0.04 1.68 1.58 2evnA18 LYS 100 HE2 0.03 -0.06 -0.09 -0.04 2.99 2.83 2evnA18 LYS 100 HE3 0.01 0.08 -0.10 -0.04 2.99 2.94 2evnA18 SER 101 H -0.06 0.13 0.12 -0.55 8.46 8.10 2evnA18 SER 101 HA -0.04 0.04 0.26 -0.75 4.49 4.00 2evnA18 SER 101 HB2 -0.01 -0.08 -0.21 -0.04 3.95 3.62 2evnA18 SER 101 HB3 -0.00 0.12 0.07 -0.04 3.93 4.08 2evnA18 SER 102 H -0.17 -0.12 -0.21 -0.55 8.46 7.41 2evnA18 SER 102 HA -0.08 0.14 0.42 -0.75 4.49 4.21 2evnA18 SER 102 HB2 -0.13 -0.01 -0.03 -0.04 3.95 3.73 2evnA18 SER 102 HB3 -0.03 0.28 -0.08 -0.04 3.93 4.06 2evnA18 ILE 103 H -0.52 0.40 0.04 -0.55 8.25 7.62 2evnA18 ILE 103 HA -0.19 0.29 0.74 -0.75 4.18 4.27 2evnA18 ILE 103 HB -1.19 0.03 0.07 -0.04 1.89 0.76 2evnA18 ILE 103 HG12 -0.19 0.09 -0.13 -0.04 1.49 1.22 2evnA18 ILE 103 HG13 -0.52 -0.02 -0.22 -0.04 1.21 0.41 2evnA18 ILE 103 HG23 -0.04 -0.00 0.04 -0.04 0.93 0.89 2evnA18 ILE 103 HD13 -0.13 -0.00 -0.02 -0.04 0.88 0.69