============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 10 0.840 7.731 9.218 8.014 -99.200 -91.000 PHE 18 1.000 19.656 1.254 -13.402 -99.200 -91.000 TRP 21 1.040 14.394 -0.742 -1.151 -99.200 -91.000 TRP6 21 1.020 12.821 -1.265 0.582 -99.200 -91.000 TRP 25 1.040 1.972 10.967 2.362 -99.200 -91.000 TRP6 25 1.020 2.339 11.307 4.705 -99.200 -91.000 PHE 35 1.000 2.438 4.041 -4.287 -99.200 -91.000 TYR 36 0.840 -0.301 10.978 -3.625 -99.200 -91.000 PHE 62 1.000 15.517 -4.681 -3.102 -99.200 -91.000 PHE 67 1.000 11.096 -2.727 11.410 -99.200 -91.000 PHE 69 1.000 4.533 -4.132 2.286 -99.200 -91.000 HIS 79 0.900 3.263 -1.414 -5.724 -99.200 -91.000 PHE 80 1.000 9.740 -6.620 -3.983 -99.200 -91.000 PHE 81 1.000 5.476 0.151 2.802 -99.200 -91.000 PHE 85 1.000 9.134 3.011 14.889 -99.200 -91.000 TRP 92 1.040 1.702 2.034 6.573 -99.200 -91.000 TRP6 92 1.020 0.652 2.913 4.603 -99.200 -91.000 HIS 108 0.900 -18.235 1.140 -4.249 -99.200 -91.000 HIS 109 0.900 -22.609 -0.915 -8.579 -99.200 -91.000 HIS 110 0.900 -28.643 2.051 -1.990 -99.200 -91.000 HIS 111 0.900 -23.541 8.407 -3.843 -99.200 -91.000 HIS 112 0.900 -27.048 8.302 -10.601 -99.200 -91.000 HIS 113 0.900 -32.626 10.054 -2.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA2 MET 1 HA 0.00 -0.12 0.16 -0.75 4.52 3.80 1plsA2 MET 1 HB2 0.01 0.03 -0.05 -0.04 2.15 2.10 1plsA2 MET 1 HB3 0.01 -0.07 -0.29 -0.04 2.03 1.64 1plsA2 MET 1 HG2 0.01 -0.05 0.00 -0.04 2.63 2.55 1plsA2 MET 1 HG3 0.00 0.01 0.01 -0.04 2.56 2.55 1plsA2 MET 1 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 1plsA2 GLU 2 H 0.00 0.01 0.03 -0.55 8.60 8.10 1plsA2 GLU 2 HA 0.01 0.07 0.41 -0.75 4.29 4.02 1plsA2 GLU 2 HB2 0.00 -0.08 0.17 -0.04 2.09 2.15 1plsA2 GLU 2 HB3 0.00 -0.00 0.01 -0.04 1.99 1.96 1plsA2 GLU 2 HG2 0.01 0.03 0.04 -0.04 2.34 2.37 1plsA2 GLU 2 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1plsA2 PRO 3 HA 0.01 0.10 0.37 -0.51 4.44 4.41 1plsA2 PRO 3 HB2 0.03 -0.06 0.09 -0.04 2.28 2.29 1plsA2 PRO 3 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1plsA2 PRO 3 HG2 0.01 -0.04 0.06 -0.04 2.03 2.02 1plsA2 PRO 3 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1plsA2 PRO 3 HD2 0.01 -0.04 0.03 -0.04 3.68 3.64 1plsA2 PRO 3 HD3 0.00 0.11 0.13 -0.04 3.65 3.85 1plsA2 LYS 4 H 0.02 0.00 -0.02 -0.55 8.42 7.87 1plsA2 LYS 4 HA 0.03 -0.08 0.34 -0.75 4.32 3.86 1plsA2 LYS 4 HB2 0.01 0.16 -0.69 -0.04 1.87 1.31 1plsA2 LYS 4 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 1plsA2 LYS 4 HG2 0.02 -0.03 0.01 -0.04 1.46 1.41 1plsA2 LYS 4 HG3 0.01 -0.09 -0.07 -0.04 1.46 1.27 1plsA2 LYS 4 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1plsA2 LYS 4 HD3 0.00 0.12 -0.04 -0.04 1.68 1.72 1plsA2 LYS 4 HE2 0.00 0.06 -0.06 -0.04 2.99 2.94 1plsA2 LYS 4 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1plsA2 ARG 5 H 0.05 0.00 0.01 -0.55 8.46 7.98 1plsA2 ARG 5 HA 0.02 0.06 0.47 -0.75 4.34 4.14 1plsA2 ARG 5 HB2 0.09 -0.02 -0.12 -0.04 1.90 1.81 1plsA2 ARG 5 HB3 0.05 0.06 -0.25 -0.04 1.80 1.62 1plsA2 ARG 5 HG2 0.12 0.07 -0.07 -0.04 1.67 1.74 1plsA2 ARG 5 HG3 0.07 -0.00 -0.19 -0.04 1.67 1.51 1plsA2 ARG 5 HD2 0.13 -0.03 0.01 -0.04 3.22 3.29 1plsA2 ARG 5 HD3 0.20 0.05 -0.02 -0.04 3.22 3.41 1plsA2 ILE 6 H -0.04 0.06 0.21 -0.55 8.25 7.93 1plsA2 ILE 6 HA -0.06 0.10 0.44 -0.75 4.18 3.90 1plsA2 ILE 6 HB -0.11 0.07 0.22 -0.04 1.89 2.03 1plsA2 ILE 6 HG12 -0.06 0.01 0.04 -0.04 1.49 1.44 1plsA2 ILE 6 HG13 -0.05 0.09 0.05 -0.04 1.21 1.27 1plsA2 ILE 6 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.64 1plsA2 ILE 6 HD13 -0.04 0.02 0.11 -0.04 0.88 0.94 1plsA2 ARG 7 H -0.23 0.38 0.13 -0.55 8.46 8.20 1plsA2 ARG 7 HA -0.32 0.19 0.88 -0.75 4.34 4.34 1plsA2 ARG 7 HB2 -0.64 0.01 0.01 -0.04 1.90 1.25 1plsA2 ARG 7 HB3 -1.28 -0.12 0.11 -0.04 1.80 0.46 1plsA2 ARG 7 HG2 -2.80 -0.07 -0.09 -0.04 1.67 -1.33 1plsA2 ARG 7 HG3 -0.87 0.01 -0.07 -0.04 1.67 0.70 1plsA2 ARG 7 HD2 -0.53 0.02 -0.06 -0.04 3.22 2.62 1plsA2 ARG 7 HD3 -0.66 -0.05 -0.14 -0.04 3.22 2.33 1plsA2 GLU 8 H -0.12 0.26 0.10 -0.55 8.60 8.30 1plsA2 GLU 8 HA 0.03 0.30 1.01 -0.75 4.29 4.88 1plsA2 GLU 8 HB2 0.39 0.01 -0.01 -0.04 2.09 2.44 1plsA2 GLU 8 HB3 0.17 -0.00 -0.10 -0.04 1.99 2.01 1plsA2 GLU 8 HG2 0.12 -0.03 0.18 -0.04 2.34 2.57 1plsA2 GLU 8 HG3 0.27 -0.02 -0.02 -0.04 2.34 2.53 1plsA2 GLY 9 H -0.50 0.50 0.24 -0.55 8.43 8.13 1plsA2 GLY 9 HA2 -0.49 0.14 0.56 -0.51 4.01 3.71 1plsA2 GLY 9 HA3 -0.11 -0.05 0.35 -0.51 4.01 3.70 1plsA2 TYR 10 H -0.27 0.15 0.07 -0.55 8.29 7.68 1plsA2 TYR 10 HA -0.26 0.22 0.95 -0.75 4.56 4.71 1plsA2 TYR 10 HB2 0.16 0.13 -0.09 -0.04 3.06 3.22 1plsA2 TYR 10 HB3 0.57 -0.05 -0.19 -0.04 2.98 3.27 1plsA2 TYR 10 HD2 0.12 -0.00 0.00 -0.04 7.15 7.23 1plsA2 TYR 10 HE2 0.07 0.00 0.04 -0.04 6.85 6.92 1plsA2 LEU 11 H -0.56 0.20 0.05 -0.55 8.37 7.52 1plsA2 LEU 11 HA -0.37 0.18 0.86 -0.75 4.35 4.26 1plsA2 LEU 11 HB2 -1.28 -0.01 -0.00 -0.04 1.64 0.31 1plsA2 LEU 11 HB3 -0.07 0.34 0.09 -0.04 1.64 1.96 1plsA2 LEU 11 HG -0.68 -0.04 -0.11 -0.04 1.64 0.77 1plsA2 LEU 11 HD13 -0.50 -0.03 -0.34 -0.04 0.93 0.02 1plsA2 LEU 11 HD23 -1.90 0.00 -0.15 -0.04 0.89 -1.20 1plsA2 VAL 12 H -0.09 0.32 0.18 -0.55 8.24 8.09 1plsA2 VAL 12 HA -0.18 0.03 0.85 -0.75 4.13 4.07 1plsA2 VAL 12 HB 0.06 0.07 -0.24 -0.04 2.12 1.97 1plsA2 VAL 12 HG13 0.36 0.07 0.08 -0.04 0.97 1.43 1plsA2 VAL 12 HG23 0.14 0.07 -0.44 -0.04 0.95 0.67 1plsA2 LYS 13 H -0.37 0.40 0.22 -0.55 8.42 8.12 1plsA2 LYS 13 HA -0.75 0.28 1.10 -0.75 4.32 4.19 1plsA2 LYS 13 HB2 -0.55 -0.06 -0.05 -0.04 1.87 1.16 1plsA2 LYS 13 HB3 -0.42 0.08 -0.08 -0.04 1.79 1.33 1plsA2 LYS 13 HG2 -0.27 0.03 -0.05 -0.04 1.46 1.12 1plsA2 LYS 13 HG3 -0.35 0.10 -0.29 -0.04 1.46 0.88 1plsA2 LYS 13 HD2 -0.73 -0.06 -0.24 -0.04 1.69 0.62 1plsA2 LYS 13 HD3 -0.96 0.04 -0.15 -0.04 1.68 0.56 1plsA2 LYS 13 HE2 -0.15 -0.00 -0.13 -0.04 2.99 2.67 1plsA2 LYS 13 HE3 0.01 0.02 -0.31 -0.04 2.99 2.67 1plsA2 LYS 14 H -0.66 0.29 0.31 -0.55 8.42 7.80 1plsA2 LYS 14 HA -0.54 0.32 1.10 -0.75 4.32 4.44 1plsA2 LYS 14 HB2 -0.52 0.20 -0.09 -0.04 1.87 1.42 1plsA2 LYS 14 HB3 -2.32 -0.02 -0.08 -0.04 1.79 -0.67 1plsA2 LYS 14 HG2 -0.38 -0.04 -0.02 -0.04 1.46 0.99 1plsA2 LYS 14 HG3 -0.24 -0.09 0.07 -0.04 1.46 1.17 1plsA2 LYS 14 HD2 -0.01 -0.03 -0.52 -0.04 1.69 1.08 1plsA2 LYS 14 HD3 0.34 0.08 -0.11 -0.04 1.68 1.95 1plsA2 LYS 14 HE2 0.23 0.02 -0.02 -0.04 2.99 3.18 1plsA2 LYS 14 HE3 -0.20 -0.03 -0.04 -0.04 2.99 2.68 1plsA2 GLY 15 H -0.10 0.13 0.09 -0.55 8.43 8.01 1plsA2 GLY 15 HA2 -0.02 -0.22 0.45 -0.51 4.01 3.72 1plsA2 GLY 15 HA3 -0.06 0.30 0.95 -0.51 4.01 4.69 1plsA2 SER 16 H -0.03 -0.18 0.18 -0.55 8.46 7.88 1plsA2 SER 16 HA -0.04 0.16 0.39 -0.75 4.49 4.25 1plsA2 SER 16 HB2 -0.02 0.03 0.01 -0.04 3.95 3.93 1plsA2 SER 16 HB3 -0.03 0.31 0.13 -0.04 3.93 4.30 1plsA2 VAL 17 H -0.04 -0.30 0.22 -0.55 8.24 7.57 1plsA2 VAL 17 HA -0.25 0.27 0.82 -0.75 4.13 4.22 1plsA2 VAL 17 HB -0.07 0.06 0.02 -0.04 2.12 2.09 1plsA2 VAL 17 HG13 -0.04 0.02 -0.19 -0.04 0.97 0.72 1plsA2 VAL 17 HG23 0.06 -0.05 -0.02 -0.04 0.95 0.91 1plsA2 PHE 18 H 0.06 -0.18 0.13 -0.55 8.34 7.79 1plsA2 PHE 18 HA 0.02 0.16 0.47 -0.75 4.62 4.52 1plsA2 PHE 18 HB2 0.03 -0.06 -0.14 -0.04 3.15 2.94 1plsA2 PHE 18 HB3 0.03 0.04 0.17 -0.04 3.06 3.26 1plsA2 PHE 18 HD2 0.01 -0.08 -0.00 -0.04 7.28 7.17 1plsA2 PHE 18 HE2 0.01 -0.03 0.03 -0.04 7.38 7.34 1plsA2 PHE 18 HZ 0.00 -0.03 0.03 -0.04 7.32 7.29 1plsA2 ASN 19 H 0.10 0.05 0.14 -0.55 8.53 8.28 1plsA2 ASN 19 HA 0.18 0.00 0.35 -0.75 4.76 4.54 1plsA2 ASN 19 HB2 0.18 0.18 0.10 -0.04 2.88 3.30 1plsA2 ASN 19 HB3 0.30 0.01 0.14 -0.04 2.79 3.20 1plsA2 ASN 19 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1plsA2 ASN 19 HD22 0.04 0.03 -0.04 -0.04 7.74 7.73 1plsA2 THR 20 H 0.13 -0.32 -0.17 -0.55 8.28 7.37 1plsA2 THR 20 HA 0.29 0.27 0.64 -0.75 4.39 4.83 1plsA2 THR 20 HB 0.13 0.08 0.02 -0.04 4.32 4.52 1plsA2 THR 20 HG23 0.16 0.05 -0.08 -0.04 1.22 1.31 1plsA2 TRP 21 H 0.29 0.19 0.12 -0.55 7.97 8.02 1plsA2 TRP 21 HA -0.08 0.32 0.92 -0.75 4.62 5.03 1plsA2 TRP 21 HB2 -0.03 -0.03 0.07 -0.04 3.23 3.20 1plsA2 TRP 21 HB3 -0.07 0.00 -0.10 -0.04 3.23 3.03 1plsA2 TRP 21 HD1 -0.12 -0.00 -0.54 -0.04 7.22 6.52 1plsA2 TRP 21 HE1 -2.15 -0.05 -0.12 -0.04 10.20 7.84 1plsA2 TRP 21 HE3 -0.11 -0.01 -0.18 -0.04 7.59 7.26 1plsA2 TRP 21 HZ2 -0.44 -0.09 -0.25 -0.04 7.44 6.62 1plsA2 TRP 21 HZ3 -0.13 -0.09 0.01 -0.04 7.13 6.87 1plsA2 TRP 21 HH2 -0.26 -0.11 -0.40 -0.04 7.19 6.37 1plsA2 LYS 22 H -0.13 0.59 0.18 -0.55 8.42 8.50 1plsA2 LYS 22 HA 0.07 0.20 0.88 -0.75 4.32 4.72 1plsA2 LYS 22 HB2 -0.03 -0.03 -0.00 -0.04 1.87 1.77 1plsA2 LYS 22 HB3 0.02 0.08 -0.02 -0.04 1.79 1.83 1plsA2 LYS 22 HG2 0.07 0.13 -0.85 -0.04 1.46 0.77 1plsA2 LYS 22 HG3 0.02 -0.09 -0.24 -0.04 1.46 1.12 1plsA2 LYS 22 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1plsA2 LYS 22 HD3 0.05 0.06 0.03 -0.04 1.68 1.79 1plsA2 LYS 22 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.98 1plsA2 LYS 22 HE3 0.07 0.06 -0.02 -0.04 2.99 3.06 1plsA2 PRO 23 HA -0.02 0.10 0.75 -0.51 4.44 4.75 1plsA2 PRO 23 HB2 0.11 -0.04 0.13 -0.04 2.28 2.44 1plsA2 PRO 23 HB3 0.11 0.10 0.04 -0.04 2.02 2.23 1plsA2 PRO 23 HG2 0.09 0.00 0.09 -0.04 2.03 2.18 1plsA2 PRO 23 HG3 0.10 0.02 0.04 -0.04 2.03 2.15 1plsA2 PRO 23 HD2 0.06 0.09 0.22 -0.04 3.68 4.02 1plsA2 PRO 23 HD3 0.10 0.17 0.17 -0.04 3.65 4.04 1plsA2 MET 24 H -0.15 0.13 0.21 -0.55 8.47 8.11 1plsA2 MET 24 HA 0.07 0.23 1.00 -0.75 4.52 5.07 1plsA2 MET 24 HB2 0.02 0.28 0.21 -0.04 2.15 2.61 1plsA2 MET 24 HB3 -0.08 -0.00 -0.05 -0.04 2.03 1.86 1plsA2 MET 24 HG2 -0.34 -0.16 -0.08 -0.04 2.63 2.01 1plsA2 MET 24 HG3 -0.30 0.08 -0.38 -0.04 2.56 1.92 1plsA2 MET 24 HE3 -0.60 0.03 -0.15 -0.04 2.10 1.34 1plsA2 TRP 25 H 0.28 0.24 0.04 -0.55 7.97 7.98 1plsA2 TRP 25 HA 0.05 0.15 0.80 -0.75 4.62 4.86 1plsA2 TRP 25 HB2 0.08 -0.06 -0.38 -0.04 3.23 2.83 1plsA2 TRP 25 HB3 0.16 0.05 -0.55 -0.04 3.23 2.85 1plsA2 TRP 25 HD1 0.34 -0.05 -0.35 -0.04 7.22 7.12 1plsA2 TRP 25 HE1 0.15 0.04 -0.06 -0.04 10.20 10.29 1plsA2 TRP 25 HE3 0.15 -0.03 -0.22 -0.04 7.59 7.44 1plsA2 TRP 25 HZ2 0.11 0.01 -0.13 -0.04 7.44 7.39 1plsA2 TRP 25 HZ3 0.17 -0.03 -0.18 -0.04 7.13 7.04 1plsA2 TRP 25 HH2 0.13 0.03 -0.09 -0.04 7.19 7.22 1plsA2 VAL 26 H -1.07 0.50 0.23 -0.55 8.24 7.35 1plsA2 VAL 26 HA 0.11 0.02 0.78 -0.75 4.13 4.28 1plsA2 VAL 26 HB -0.33 0.13 -0.22 -0.04 2.12 1.66 1plsA2 VAL 26 HG13 -1.03 -0.01 -0.19 -0.04 0.97 -0.30 1plsA2 VAL 26 HG23 -0.15 -0.01 -0.27 -0.04 0.95 0.48 1plsA2 VAL 27 H 0.18 0.40 0.02 -0.55 8.24 8.29 1plsA2 VAL 27 HA 0.18 0.31 1.16 -0.75 4.13 5.03 1plsA2 VAL 27 HB 0.19 -0.03 0.01 -0.04 2.12 2.25 1plsA2 VAL 27 HG13 0.46 0.03 -0.09 -0.04 0.97 1.33 1plsA2 VAL 27 HG23 0.37 -0.05 0.24 -0.04 0.95 1.47 1plsA2 LEU 28 H 0.11 0.37 0.14 -0.55 8.37 8.44 1plsA2 LEU 28 HA 0.10 -0.08 0.66 -0.75 4.35 4.28 1plsA2 LEU 28 HB2 0.06 0.04 0.01 -0.04 1.64 1.70 1plsA2 LEU 28 HB3 0.28 -0.04 0.06 -0.04 1.64 1.90 1plsA2 LEU 28 HG -0.38 -0.04 0.27 -0.04 1.64 1.44 1plsA2 LEU 28 HD13 -0.12 0.05 -0.36 -0.04 0.93 0.46 1plsA2 LEU 28 HD23 -0.55 -0.01 -0.14 -0.04 0.89 0.15 1plsA2 LEU 29 H 0.02 0.35 0.24 -0.55 8.37 8.43 1plsA2 LEU 29 HA -0.02 -0.01 0.97 -0.75 4.35 4.54 1plsA2 LEU 29 HB2 0.00 0.26 0.23 -0.04 1.64 2.09 1plsA2 LEU 29 HB3 0.00 -0.02 0.18 -0.04 1.64 1.77 1plsA2 LEU 29 HG 0.04 -0.07 -0.30 -0.04 1.64 1.27 1plsA2 LEU 29 HD13 0.05 -0.01 0.18 -0.04 0.93 1.11 1plsA2 LEU 29 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 1plsA2 GLU 30 H -0.02 0.25 0.22 -0.55 8.60 8.50 1plsA2 GLU 30 HA -0.02 0.08 0.50 -0.75 4.29 4.10 1plsA2 GLU 30 HB2 -0.02 -0.00 0.15 -0.04 2.09 2.17 1plsA2 GLU 30 HB3 -0.02 0.05 0.14 -0.04 1.99 2.12 1plsA2 GLU 30 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 1plsA2 GLU 30 HG3 -0.00 0.01 0.20 -0.04 2.34 2.50 1plsA2 ASP 31 H -0.01 -0.02 -0.38 -0.55 8.40 7.44 1plsA2 ASP 31 HA 0.00 0.28 0.90 -0.75 4.63 5.06 1plsA2 ASP 31 HB2 -0.03 0.00 0.15 -0.04 2.71 2.79 1plsA2 ASP 31 HB3 -0.06 0.05 -0.00 -0.04 2.70 2.64 1plsA2 GLY 32 H -0.00 0.22 -0.31 -0.55 8.43 7.79 1plsA2 GLY 32 HA2 0.00 -0.05 0.33 -0.51 4.01 3.79 1plsA2 GLY 32 HA3 -0.01 0.16 0.63 -0.51 4.01 4.28 1plsA2 ILE 33 H -0.01 0.54 0.22 -0.55 8.25 8.45 1plsA2 ILE 33 HA 0.03 0.03 1.05 -0.75 4.18 4.53 1plsA2 ILE 33 HB 0.04 -0.08 0.18 -0.04 1.89 2.00 1plsA2 ILE 33 HG12 0.13 -0.02 -0.01 -0.04 1.49 1.56 1plsA2 ILE 33 HG13 0.04 0.01 -0.10 -0.04 1.21 1.12 1plsA2 ILE 33 HG23 0.24 0.02 -0.23 -0.04 0.93 0.91 1plsA2 ILE 33 HD13 0.04 0.03 -0.07 -0.04 0.88 0.83 1plsA2 GLU 34 H -0.01 0.55 0.23 -0.55 8.60 8.82 1plsA2 GLU 34 HA -0.52 0.15 1.03 -0.75 4.29 4.19 1plsA2 GLU 34 HB2 -0.32 0.02 -0.02 -0.04 2.09 1.72 1plsA2 GLU 34 HB3 -0.14 0.02 -0.12 -0.04 1.99 1.71 1plsA2 GLU 34 HG2 0.03 0.08 0.24 -0.04 2.34 2.64 1plsA2 GLU 34 HG3 0.17 -0.03 0.14 -0.04 2.34 2.59 1plsA2 PHE 35 H -1.40 0.55 0.31 -0.55 8.34 7.24 1plsA2 PHE 35 HA -0.15 0.05 1.05 -0.75 4.62 4.81 1plsA2 PHE 35 HB2 -0.18 0.41 0.19 -0.04 3.15 3.52 1plsA2 PHE 35 HB3 -0.21 -0.22 0.04 -0.04 3.06 2.62 1plsA2 PHE 35 HD2 -0.17 -0.07 -0.20 -0.04 7.28 6.80 1plsA2 PHE 35 HE2 -0.22 -0.05 -0.26 -0.04 7.38 6.82 1plsA2 PHE 35 HZ 0.03 -0.03 -0.21 -0.04 7.32 7.06 1plsA2 TYR 36 H 0.53 0.34 0.03 -0.55 8.29 8.64 1plsA2 TYR 36 HA 0.17 -0.07 0.97 -0.75 4.56 4.87 1plsA2 TYR 36 HB2 0.15 -0.13 -0.13 -0.04 3.06 2.91 1plsA2 TYR 36 HB3 0.08 0.28 0.06 -0.04 2.98 3.36 1plsA2 TYR 36 HD2 0.23 -0.03 -0.53 -0.04 7.15 6.78 1plsA2 TYR 36 HE2 0.12 0.03 -0.09 -0.04 6.85 6.87 1plsA2 LYS 37 H 0.27 0.18 0.15 -0.55 8.42 8.47 1plsA2 LYS 37 HA 0.15 0.16 0.84 -0.75 4.32 4.72 1plsA2 LYS 37 HB2 0.10 0.03 0.17 -0.04 1.87 2.14 1plsA2 LYS 37 HB3 0.07 -0.01 0.00 -0.04 1.79 1.82 1plsA2 LYS 37 HG2 0.07 0.05 0.07 -0.04 1.46 1.61 1plsA2 LYS 37 HG3 0.06 0.03 0.01 -0.04 1.46 1.53 1plsA2 LYS 37 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 1plsA2 LYS 37 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 1plsA2 LYS 37 HE2 0.05 0.06 0.08 -0.04 2.99 3.14 1plsA2 LYS 37 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 1plsA2 LYS 38 H 0.13 0.01 -0.03 -0.55 8.42 7.97 1plsA2 LYS 38 HA 0.04 0.33 0.83 -0.75 4.32 4.76 1plsA2 LYS 38 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 1plsA2 LYS 38 HB3 -0.22 -0.13 0.15 -0.04 1.79 1.55 1plsA2 LYS 38 HG2 -0.10 0.03 0.07 -0.04 1.46 1.42 1plsA2 LYS 38 HG3 -0.01 0.14 -0.17 -0.04 1.46 1.38 1plsA2 LYS 38 HD2 -0.04 -0.00 -0.01 -0.04 1.69 1.59 1plsA2 LYS 38 HD3 -0.10 -0.03 0.02 -0.04 1.68 1.53 1plsA2 LYS 38 HE2 -0.06 0.01 0.01 -0.04 2.99 2.90 1plsA2 LYS 38 HE3 -0.02 0.06 -0.02 -0.04 2.99 2.97 1plsA2 LYS 39 H -0.66 0.20 0.10 -0.55 8.42 7.50 1plsA2 LYS 39 HA -3.31 0.11 0.26 -0.75 4.32 0.62 1plsA2 LYS 39 HB2 -1.16 0.05 0.10 -0.04 1.87 0.82 1plsA2 LYS 39 HB3 -0.56 -0.07 0.06 -0.04 1.79 1.19 1plsA2 LYS 39 HG2 -0.30 0.00 -0.04 -0.04 1.46 1.08 1plsA2 LYS 39 HG3 -0.31 0.03 -0.09 -0.04 1.46 1.06 1plsA2 LYS 39 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1plsA2 LYS 39 HD3 -0.08 0.02 0.03 -0.04 1.68 1.60 1plsA2 LYS 39 HE2 -1.33 -0.02 0.00 -0.04 2.99 1.60 1plsA2 LYS 39 HE3 -0.35 -0.01 0.00 -0.04 2.99 2.59 1plsA2 SER 40 H -0.36 -0.21 -0.76 -0.55 8.46 6.59 1plsA2 SER 40 HA -0.97 0.26 0.64 -0.75 4.49 3.66 1plsA2 SER 40 HB2 -0.26 -0.14 0.00 -0.04 3.95 3.51 1plsA2 SER 40 HB3 -0.36 0.09 0.02 -0.04 3.93 3.63 1plsA2 ASP 41 H -0.20 0.08 0.05 -0.55 8.40 7.78 1plsA2 ASP 41 HA -0.06 0.07 0.33 -0.75 4.63 4.22 1plsA2 ASP 41 HB2 0.05 -0.23 0.08 -0.04 2.71 2.57 1plsA2 ASP 41 HB3 0.12 0.30 -0.13 -0.04 2.70 2.95 1plsA2 ASN 42 H -0.18 -0.09 -0.79 -0.55 8.53 6.92 1plsA2 ASN 42 HA -0.07 0.00 0.18 -0.75 4.76 4.12 1plsA2 ASN 42 HB2 -0.05 -0.09 -0.40 -0.04 2.88 2.30 1plsA2 ASN 42 HB3 -0.02 0.08 0.13 -0.04 2.79 2.94 1plsA2 ASN 42 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 1plsA2 ASN 42 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.66 1plsA2 SER 43 H 0.07 0.13 -0.96 -0.55 8.46 7.15 1plsA2 SER 43 HA 0.11 0.06 0.46 -0.75 4.49 4.37 1plsA2 SER 43 HB2 0.04 0.11 -0.28 -0.04 3.95 3.78 1plsA2 SER 43 HB3 0.08 -0.11 0.06 -0.04 3.93 3.92 1plsA2 PRO 44 HA -0.11 0.08 0.45 -0.51 4.44 4.35 1plsA2 PRO 44 HB2 -0.33 -0.03 -0.11 -0.04 2.28 1.77 1plsA2 PRO 44 HB3 -0.47 0.00 -0.05 -0.04 2.02 1.46 1plsA2 PRO 44 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 1plsA2 PRO 44 HG3 0.02 0.03 -0.01 -0.04 2.03 2.03 1plsA2 PRO 44 HD2 0.09 0.14 0.14 -0.04 3.68 4.02 1plsA2 PRO 44 HD3 0.24 0.10 -0.00 -0.04 3.65 3.95 1plsA2 LYS 45 H -0.00 0.40 0.46 -0.55 8.42 8.73 1plsA2 LYS 45 HA 0.06 0.14 0.67 -0.75 4.32 4.43 1plsA2 LYS 45 HB2 0.10 -0.01 0.06 -0.04 1.87 1.97 1plsA2 LYS 45 HB3 0.19 -0.02 0.08 -0.04 1.79 1.99 1plsA2 LYS 45 HG2 0.34 -0.01 -0.24 -0.04 1.46 1.52 1plsA2 LYS 45 HG3 0.16 -0.00 -0.07 -0.04 1.46 1.51 1plsA2 LYS 45 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1plsA2 LYS 45 HD3 0.05 -0.02 -0.08 -0.04 1.68 1.58 1plsA2 LYS 45 HE2 -0.12 -0.03 -0.12 -0.04 2.99 2.69 1plsA2 LYS 45 HE3 -0.05 -0.03 -0.13 -0.04 2.99 2.74 1plsA2 GLY 46 H -0.38 0.26 0.04 -0.55 8.43 7.80 1plsA2 GLY 46 HA2 -0.08 0.06 0.39 -0.51 4.01 3.87 1plsA2 GLY 46 HA3 0.32 0.04 0.30 -0.51 4.01 4.16 1plsA2 MET 47 H -0.21 0.23 0.11 -0.55 8.47 8.05 1plsA2 MET 47 HA -0.71 0.15 1.09 -0.75 4.52 4.30 1plsA2 MET 47 HB2 -0.17 -0.04 0.07 -0.04 2.15 1.97 1plsA2 MET 47 HB3 -0.24 0.14 0.04 -0.04 2.03 1.93 1plsA2 MET 47 HG2 -0.45 -0.04 -0.07 -0.04 2.63 2.03 1plsA2 MET 47 HG3 -0.41 -0.20 -0.59 -0.04 2.56 1.32 1plsA2 MET 47 HE3 -0.10 0.00 -0.09 -0.04 2.10 1.87 1plsA2 ILE 48 H -0.15 0.27 0.20 -0.55 8.25 8.03 1plsA2 ILE 48 HA 0.03 0.13 0.74 -0.75 4.18 4.33 1plsA2 ILE 48 HB 0.00 -0.05 0.10 -0.04 1.89 1.90 1plsA2 ILE 48 HG12 -0.24 -0.05 -0.09 -0.04 1.49 1.06 1plsA2 ILE 48 HG13 -0.22 -0.00 -0.21 -0.04 1.21 0.74 1plsA2 ILE 48 HG23 0.05 0.02 -0.08 -0.04 0.93 0.89 1plsA2 ILE 48 HD13 -0.15 -0.00 -0.10 -0.04 0.88 0.59 1plsA2 PRO 49 HA 0.00 0.17 0.48 -0.51 4.44 4.58 1plsA2 PRO 49 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 1plsA2 PRO 49 HB3 0.02 0.15 0.11 -0.04 2.02 2.25 1plsA2 PRO 49 HG2 0.04 -0.20 0.19 -0.04 2.03 2.01 1plsA2 PRO 49 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 1plsA2 PRO 49 HD2 0.06 -0.03 0.30 -0.04 3.68 3.97 1plsA2 PRO 49 HD3 0.04 0.35 0.31 -0.04 3.65 4.31 1plsA2 LEU 50 H 0.01 0.29 0.10 -0.55 8.37 8.23 1plsA2 LEU 50 HA 0.02 0.06 0.47 -0.75 4.35 4.14 1plsA2 LEU 50 HB2 0.02 0.01 -0.37 -0.04 1.64 1.26 1plsA2 LEU 50 HB3 0.03 0.13 0.06 -0.04 1.64 1.81 1plsA2 LEU 50 HG 0.01 -0.03 -0.25 -0.04 1.64 1.33 1plsA2 LEU 50 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 1plsA2 LEU 50 HD23 0.00 0.07 -0.41 -0.04 0.89 0.51 1plsA2 LYS 51 H 0.02 0.07 -0.88 -0.55 8.42 7.08 1plsA2 LYS 51 HA 0.02 0.25 0.64 -0.75 4.32 4.47 1plsA2 LYS 51 HB2 0.02 -0.10 0.01 -0.04 1.87 1.76 1plsA2 LYS 51 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 1plsA2 LYS 51 HG2 0.01 0.04 -0.04 -0.04 1.46 1.44 1plsA2 LYS 51 HG3 0.02 0.09 -0.02 -0.04 1.46 1.51 1plsA2 LYS 51 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 1plsA2 LYS 51 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.55 1plsA2 LYS 51 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1plsA2 LYS 51 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1plsA2 GLY 52 H 0.02 -0.05 -0.02 -0.55 8.43 7.83 1plsA2 GLY 52 HA2 0.01 0.21 0.55 -0.51 4.01 4.26 1plsA2 GLY 52 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 1plsA2 SER 53 H 0.02 0.12 -0.05 -0.55 8.46 8.00 1plsA2 SER 53 HA 0.04 0.11 0.46 -0.75 4.49 4.35 1plsA2 SER 53 HB2 0.06 -0.13 -0.16 -0.04 3.95 3.68 1plsA2 SER 53 HB3 0.03 0.07 0.04 -0.04 3.93 4.03 1plsA2 THR 54 H 0.03 -0.13 -0.11 -0.55 8.28 7.53 1plsA2 THR 54 HA -0.00 0.18 0.77 -0.75 4.39 4.58 1plsA2 THR 54 HB 0.01 -0.04 0.02 -0.04 4.32 4.27 1plsA2 THR 54 HG23 0.01 0.02 -0.01 -0.04 1.22 1.20 1plsA2 LEU 55 H -0.04 0.22 0.03 -0.55 8.37 8.04 1plsA2 LEU 55 HA -0.10 0.01 0.64 -0.75 4.35 4.15 1plsA2 LEU 55 HB2 -0.14 -0.05 0.02 -0.04 1.64 1.43 1plsA2 LEU 55 HB3 -0.10 0.05 0.12 -0.04 1.64 1.66 1plsA2 LEU 55 HG -0.32 -0.00 -0.04 -0.04 1.64 1.24 1plsA2 LEU 55 HD13 -0.13 0.03 -0.49 -0.04 0.93 0.30 1plsA2 LEU 55 HD23 -0.79 -0.02 -0.10 -0.04 0.89 -0.06 1plsA2 THR 56 H -0.00 0.36 0.14 -0.55 8.28 8.22 1plsA2 THR 56 HA -0.00 0.14 0.84 -0.75 4.39 4.61 1plsA2 THR 56 HB -0.00 -0.08 0.30 -0.04 4.32 4.50 1plsA2 THR 56 HG23 0.03 -0.01 0.01 -0.04 1.22 1.22 1plsA2 SER 57 H 0.01 0.23 0.13 -0.55 8.46 8.29 1plsA2 SER 57 HA 0.07 -0.11 0.69 -0.75 4.49 4.38 1plsA2 SER 57 HB2 0.03 -0.02 -0.15 -0.04 3.95 3.76 1plsA2 SER 57 HB3 0.00 0.02 -0.04 -0.04 3.93 3.87 1plsA2 PRO 58 HA 0.06 0.07 0.37 -0.51 4.44 4.44 1plsA2 PRO 58 HB2 0.05 -0.05 0.24 -0.04 2.28 2.48 1plsA2 PRO 58 HB3 0.03 -0.00 0.19 -0.04 2.02 2.20 1plsA2 PRO 58 HG2 0.04 0.13 0.02 -0.04 2.03 2.18 1plsA2 PRO 58 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 1plsA2 PRO 58 HD2 0.03 0.13 0.29 -0.04 3.68 4.08 1plsA2 PRO 58 HD3 0.03 0.07 0.23 -0.04 3.65 3.94 1plsA2 CYS 59 H 0.08 0.05 0.16 -0.55 8.50 8.24 1plsA2 CYS 59 HA 0.09 0.23 0.74 -0.75 4.58 4.88 1plsA2 CYS 59 HB2 0.23 -0.09 -0.00 -0.04 2.97 3.06 1plsA2 CYS 59 HB3 0.11 -0.04 -0.20 -0.04 2.97 2.80 1plsA2 GLN 60 H 0.39 0.07 0.04 -0.55 8.47 8.42 1plsA2 GLN 60 HA 0.13 0.21 0.39 -0.75 4.36 4.33 1plsA2 GLN 60 HB2 0.37 0.05 0.13 -0.04 2.15 2.66 1plsA2 GLN 60 HB3 0.19 -0.10 0.14 -0.04 2.02 2.21 1plsA2 GLN 60 HG2 0.07 -0.05 0.11 -0.04 2.40 2.49 1plsA2 GLN 60 HG3 0.12 0.09 0.04 -0.04 2.39 2.59 1plsA2 GLN 60 HE21 0.20 0.01 -0.00 -0.04 6.97 7.14 1plsA2 GLN 60 HE22 0.14 0.04 -0.01 -0.04 7.69 7.83 1plsA2 ASP 61 H 0.07 0.19 0.08 -0.55 8.40 8.19 1plsA2 ASP 61 HA 0.04 0.20 0.47 -0.75 4.63 4.57 1plsA2 ASP 61 HB2 -0.03 0.07 0.13 -0.04 2.71 2.84 1plsA2 ASP 61 HB3 -0.00 0.01 0.07 -0.04 2.70 2.74 1plsA2 PHE 62 H 0.23 -0.06 -0.86 -0.55 8.34 7.10 1plsA2 PHE 62 HA -0.07 0.21 0.54 -0.75 4.62 4.54 1plsA2 PHE 62 HB2 -0.10 -0.09 -0.04 -0.04 3.15 2.89 1plsA2 PHE 62 HB3 0.17 -0.02 -0.16 -0.04 3.06 3.00 1plsA2 PHE 62 HD2 -0.34 0.01 0.07 -0.04 7.28 6.98 1plsA2 PHE 62 HE2 -0.09 -0.04 -0.00 -0.04 7.38 7.21 1plsA2 PHE 62 HZ 0.26 0.36 0.05 -0.04 7.32 7.95 1plsA2 GLY 63 H 0.15 0.16 -0.54 -0.55 8.43 7.65 1plsA2 GLY 63 HA2 -0.12 0.22 0.74 -0.51 4.01 4.35 1plsA2 GLY 63 HA3 0.02 -0.07 0.24 -0.51 4.01 3.69 1plsA2 LYS 64 H 0.01 0.09 0.11 -0.55 8.42 8.07 1plsA2 LYS 64 HA -0.02 -0.00 0.37 -0.75 4.32 3.91 1plsA2 LYS 64 HB2 0.01 0.04 -0.00 -0.04 1.87 1.88 1plsA2 LYS 64 HB3 -0.01 0.15 -0.13 -0.04 1.79 1.77 1plsA2 LYS 64 HG2 -0.01 -0.00 0.06 -0.04 1.46 1.46 1plsA2 LYS 64 HG3 -0.03 0.02 0.10 -0.04 1.46 1.51 1plsA2 LYS 64 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1plsA2 LYS 64 HD3 0.00 -0.00 0.06 -0.04 1.68 1.70 1plsA2 LYS 64 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1plsA2 LYS 64 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1plsA2 ARG 65 H -0.10 -0.06 -0.09 -0.55 8.46 7.66 1plsA2 ARG 65 HA -0.10 0.05 0.38 -0.75 4.34 3.92 1plsA2 ARG 65 HB2 -0.09 0.39 -0.11 -0.04 1.90 2.05 1plsA2 ARG 65 HB3 -0.15 -0.08 -0.23 -0.04 1.80 1.30 1plsA2 ARG 65 HG2 -0.13 -0.07 -0.11 -0.04 1.67 1.32 1plsA2 ARG 65 HG3 -0.09 -0.04 0.13 -0.04 1.67 1.63 1plsA2 ARG 65 HD2 -0.07 0.07 0.04 -0.04 3.22 3.22 1plsA2 ARG 65 HD3 -0.10 0.01 -0.04 -0.04 3.22 3.05 1plsA2 MET 66 H -0.19 -0.03 0.01 -0.55 8.47 7.71 1plsA2 MET 66 HA -0.62 0.23 0.73 -0.75 4.52 4.11 1plsA2 MET 66 HB2 -0.26 0.00 -0.05 -0.04 2.15 1.81 1plsA2 MET 66 HB3 -0.45 0.03 0.11 -0.04 2.03 1.68 1plsA2 MET 66 HG2 -0.22 0.18 -0.37 -0.04 2.63 2.18 1plsA2 MET 66 HG3 -0.22 -0.10 -0.46 -0.04 2.56 1.73 1plsA2 MET 66 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.96 1plsA2 PHE 67 H -0.67 0.26 0.01 -0.55 8.34 7.39 1plsA2 PHE 67 HA 0.01 0.17 0.65 -0.75 4.62 4.70 1plsA2 PHE 67 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.13 1plsA2 PHE 67 HB3 0.02 -0.04 -0.05 -0.04 3.06 2.95 1plsA2 PHE 67 HD2 0.02 0.09 -0.06 -0.04 7.28 7.29 1plsA2 PHE 67 HE2 0.07 0.06 0.09 -0.04 7.38 7.56 1plsA2 PHE 67 HZ 0.12 0.06 0.08 -0.04 7.32 7.54 1plsA2 VAL 68 H -0.03 0.33 -0.27 -0.55 8.24 7.72 1plsA2 VAL 68 HA -0.10 0.29 0.89 -0.75 4.13 4.46 1plsA2 VAL 68 HB -0.03 0.05 -0.20 -0.04 2.12 1.90 1plsA2 VAL 68 HG13 -0.12 -0.03 -0.05 -0.04 0.97 0.73 1plsA2 VAL 68 HG23 0.19 0.02 -0.33 -0.04 0.95 0.79 1plsA2 PHE 69 H -0.70 0.52 0.26 -0.55 8.34 7.87 1plsA2 PHE 69 HA -0.04 0.15 0.90 -0.75 4.62 4.87 1plsA2 PHE 69 HB2 -0.09 0.28 0.11 -0.04 3.15 3.41 1plsA2 PHE 69 HB3 -0.11 -0.08 -0.10 -0.04 3.06 2.72 1plsA2 PHE 69 HD2 -0.27 -0.04 -0.31 -0.04 7.28 6.62 1plsA2 PHE 69 HE2 -0.53 -0.05 -0.07 -0.04 7.38 6.69 1plsA2 PHE 69 HZ 0.30 -0.03 -0.11 -0.04 7.32 7.44 1plsA2 LYS 70 H 0.18 0.59 0.18 -0.55 8.42 8.82 1plsA2 LYS 70 HA -0.54 0.22 0.90 -0.75 4.32 4.15 1plsA2 LYS 70 HB2 -0.90 -0.08 -0.04 -0.04 1.87 0.80 1plsA2 LYS 70 HB3 -0.16 0.01 0.17 -0.04 1.79 1.78 1plsA2 LYS 70 HG2 -0.29 0.10 -0.25 -0.04 1.46 0.98 1plsA2 LYS 70 HG3 -1.34 -0.05 -0.06 -0.04 1.46 -0.03 1plsA2 LYS 70 HD2 0.17 0.05 -0.03 -0.04 1.69 1.84 1plsA2 LYS 70 HD3 0.16 -0.19 0.01 -0.04 1.68 1.61 1plsA2 LYS 70 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1plsA2 LYS 70 HE3 -0.02 0.08 -0.06 -0.04 2.99 2.95 1plsA2 ILE 71 H 0.10 0.48 0.23 -0.55 8.25 8.51 1plsA2 ILE 71 HA 0.04 0.37 0.89 -0.75 4.18 4.73 1plsA2 ILE 71 HB 0.36 0.06 0.11 -0.04 1.89 2.38 1plsA2 ILE 71 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.26 1plsA2 ILE 71 HG13 -0.10 -0.01 -0.09 -0.04 1.21 0.98 1plsA2 ILE 71 HG23 0.16 -0.08 -0.25 -0.04 0.93 0.71 1plsA2 ILE 71 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 1plsA2 THR 72 H 0.06 0.08 0.12 -0.55 8.28 7.98 1plsA2 THR 72 HA 0.06 0.34 0.64 -0.75 4.39 4.68 1plsA2 THR 72 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 1plsA2 THR 72 HG23 0.03 -0.01 -0.02 -0.04 1.22 1.18 1plsA2 THR 73 H 0.17 0.12 -0.15 -0.55 8.28 7.88 1plsA2 THR 73 HA 0.08 0.01 0.37 -0.75 4.39 4.10 1plsA2 THR 73 HB 0.09 0.06 0.19 -0.04 4.32 4.62 1plsA2 THR 73 HG23 0.26 0.02 0.01 -0.04 1.22 1.46 1plsA2 THR 74 H 0.04 0.05 0.04 -0.55 8.28 7.86 1plsA2 THR 74 HA 0.03 0.31 0.49 -0.75 4.39 4.46 1plsA2 THR 74 HB 0.02 0.16 0.15 -0.04 4.32 4.61 1plsA2 THR 74 HG23 0.03 -0.09 0.03 -0.04 1.22 1.15 1plsA2 LYS 75 H 0.05 -0.11 -0.69 -0.55 8.42 7.11 1plsA2 LYS 75 HA 0.03 0.19 0.54 -0.75 4.32 4.32 1plsA2 LYS 75 HB2 0.05 -0.11 0.01 -0.04 1.87 1.78 1plsA2 LYS 75 HB3 0.03 0.06 0.09 -0.04 1.79 1.93 1plsA2 LYS 75 HG2 0.03 0.02 -0.09 -0.04 1.46 1.37 1plsA2 LYS 75 HG3 0.03 -0.02 0.00 -0.04 1.46 1.43 1plsA2 LYS 75 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 1plsA2 LYS 75 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1plsA2 LYS 75 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1plsA2 LYS 75 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1plsA2 GLN 76 H 0.04 0.38 -0.70 -0.55 8.47 7.64 1plsA2 GLN 76 HA 0.03 0.06 0.24 -0.75 4.36 3.95 1plsA2 GLN 76 HB2 0.02 -0.02 -0.54 -0.04 2.15 1.58 1plsA2 GLN 76 HB3 0.03 -0.01 0.28 -0.04 2.02 2.28 1plsA2 GLN 76 HG2 0.03 -0.05 0.07 -0.04 2.40 2.41 1plsA2 GLN 76 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 1plsA2 GLN 76 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1plsA2 GLN 76 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1plsA2 GLN 77 H 0.05 -0.01 -0.30 -0.55 8.47 7.66 1plsA2 GLN 77 HA 0.01 0.21 0.59 -0.75 4.36 4.42 1plsA2 GLN 77 HB2 0.08 -0.12 -0.01 -0.04 2.15 2.05 1plsA2 GLN 77 HB3 0.02 -0.03 0.00 -0.04 2.02 1.96 1plsA2 GLN 77 HG2 0.01 0.11 0.02 -0.04 2.40 2.50 1plsA2 GLN 77 HG3 0.05 0.00 -0.01 -0.04 2.39 2.39 1plsA2 GLN 77 HE21 0.17 -0.03 0.00 -0.04 6.97 7.07 1plsA2 GLN 77 HE22 -0.02 0.06 0.03 -0.04 7.69 7.71 1plsA2 ASP 78 H -0.16 0.21 0.19 -0.55 8.40 8.09 1plsA2 ASP 78 HA -0.04 0.49 0.94 -0.75 4.63 5.27 1plsA2 ASP 78 HB2 0.18 -0.04 0.02 -0.04 2.71 2.83 1plsA2 ASP 78 HB3 0.22 -0.03 0.07 -0.04 2.70 2.92 1plsA2 HIS 79 H -0.15 0.43 0.14 -0.55 8.41 8.28 1plsA2 HIS 79 HA -0.01 0.22 0.79 -0.75 4.63 4.88 1plsA2 HIS 79 HB2 0.08 -0.13 0.05 -0.04 3.26 3.22 1plsA2 HIS 79 HB3 0.01 0.02 0.00 -0.04 3.20 3.19 1plsA2 HIS 79 HD2 0.08 -0.19 -0.36 -0.04 6.97 6.47 1plsA2 HIS 79 HE1 0.28 0.02 -0.09 -0.04 7.75 7.92 1plsA2 PHE 80 H 0.24 0.24 0.12 -0.55 8.34 8.38 1plsA2 PHE 80 HA -0.21 0.40 0.98 -0.75 4.62 5.03 1plsA2 PHE 80 HB2 -0.27 -0.01 0.21 -0.04 3.15 3.04 1plsA2 PHE 80 HB3 0.04 0.03 -0.01 -0.04 3.06 3.08 1plsA2 PHE 80 HD2 0.06 0.01 -0.07 -0.04 7.28 7.25 1plsA2 PHE 80 HE2 0.10 -0.09 -0.02 -0.04 7.38 7.33 1plsA2 PHE 80 HZ 0.10 0.05 -0.02 -0.04 7.32 7.41 1plsA2 PHE 81 H -0.86 0.42 0.34 -0.55 8.34 7.69 1plsA2 PHE 81 HA -1.06 0.29 1.02 -0.75 4.62 4.12 1plsA2 PHE 81 HB2 -0.63 0.08 -0.24 -0.04 3.15 2.33 1plsA2 PHE 81 HB3 -0.60 -0.11 -0.32 -0.04 3.06 1.99 1plsA2 PHE 81 HD2 -0.31 0.10 -0.20 -0.04 7.28 6.84 1plsA2 PHE 81 HE2 -0.08 -0.02 -0.34 -0.04 7.38 6.90 1plsA2 PHE 81 HZ -0.57 -0.04 -0.13 -0.04 7.32 6.54 1plsA2 GLN 82 H 0.26 0.49 0.32 -0.55 8.47 8.99 1plsA2 GLN 82 HA -0.21 0.29 1.21 -0.75 4.36 4.90 1plsA2 GLN 82 HB2 0.23 -0.12 -0.17 -0.04 2.15 2.06 1plsA2 GLN 82 HB3 0.40 0.01 0.07 -0.04 2.02 2.45 1plsA2 GLN 82 HG2 0.22 0.08 0.02 -0.04 2.40 2.68 1plsA2 GLN 82 HG3 0.10 -0.38 -0.51 -0.04 2.39 1.56 1plsA2 GLN 82 HE21 0.12 -0.09 -0.02 -0.04 6.97 6.94 1plsA2 GLN 82 HE22 0.15 -0.05 -0.24 -0.04 7.69 7.51 1plsA2 ALA 83 H -0.01 0.28 0.17 -0.55 8.40 8.29 1plsA2 ALA 83 HA 0.04 0.10 0.62 -0.75 4.34 4.34 1plsA2 ALA 83 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 1plsA2 ALA 84 H -0.28 0.03 0.02 -0.55 8.40 7.62 1plsA2 ALA 84 HA -0.43 0.21 0.53 -0.75 4.34 3.89 1plsA2 ALA 84 HB3 -1.19 0.00 0.18 -0.04 1.41 0.37 1plsA2 PHE 85 H -1.05 -0.01 0.16 -0.55 8.34 6.88 1plsA2 PHE 85 HA -1.58 0.34 0.83 -0.75 4.62 3.45 1plsA2 PHE 85 HB2 -0.25 -0.23 0.09 -0.04 3.15 2.72 1plsA2 PHE 85 HB3 -0.23 0.12 0.16 -0.04 3.06 3.07 1plsA2 PHE 85 HD2 -0.07 -0.03 0.00 -0.04 7.28 7.15 1plsA2 PHE 85 HE2 0.01 0.07 0.02 -0.04 7.38 7.43 1plsA2 PHE 85 HZ 0.03 0.07 0.02 -0.04 7.32 7.40 1plsA2 LEU 86 H -0.47 0.27 0.14 -0.55 8.37 7.76 1plsA2 LEU 86 HA 0.11 0.07 0.35 -0.75 4.35 4.13 1plsA2 LEU 86 HB2 0.50 0.08 0.10 -0.04 1.64 2.28 1plsA2 LEU 86 HB3 0.17 0.01 0.09 -0.04 1.64 1.87 1plsA2 LEU 86 HG 0.10 0.00 -0.17 -0.04 1.64 1.53 1plsA2 LEU 86 HD13 0.19 -0.02 0.09 -0.04 0.93 1.15 1plsA2 LEU 86 HD23 0.12 0.03 -0.02 -0.04 0.89 0.99 1plsA2 GLU 87 H 0.01 0.01 -0.52 -0.55 8.60 7.55 1plsA2 GLU 87 HA 0.04 0.17 0.43 -0.75 4.29 4.18 1plsA2 GLU 87 HB2 0.10 -0.03 0.10 -0.04 2.09 2.22 1plsA2 GLU 87 HB3 0.13 0.02 0.05 -0.04 1.99 2.15 1plsA2 GLU 87 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 1plsA2 GLU 87 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 1plsA2 GLU 88 H 0.09 0.06 0.01 -0.55 8.60 8.21 1plsA2 GLU 88 HA 0.09 0.13 0.37 -0.75 4.29 4.13 1plsA2 GLU 88 HB2 0.04 0.07 0.15 -0.04 2.09 2.30 1plsA2 GLU 88 HB3 -0.14 -0.14 0.13 -0.04 1.99 1.80 1plsA2 GLU 88 HG2 0.31 -0.05 -0.04 -0.04 2.34 2.52 1plsA2 GLU 88 HG3 0.28 0.06 0.10 -0.04 2.34 2.74 1plsA2 ARG 89 H -0.03 0.28 -0.86 -0.55 8.46 7.29 1plsA2 ARG 89 HA 0.14 0.04 0.46 -0.75 4.34 4.22 1plsA2 ARG 89 HB2 -0.01 0.08 -0.11 -0.04 1.90 1.82 1plsA2 ARG 89 HB3 0.09 0.06 0.15 -0.04 1.80 2.06 1plsA2 ARG 89 HG2 0.16 -0.04 -0.19 -0.04 1.67 1.56 1plsA2 ARG 89 HG3 0.20 0.10 -0.05 -0.04 1.67 1.87 1plsA2 ARG 89 HD2 0.20 -0.01 -0.13 -0.04 3.22 3.23 1plsA2 ARG 89 HD3 0.27 -0.02 -0.02 -0.04 3.22 3.41 1plsA2 ASP 90 H 0.07 0.62 0.08 -0.55 8.40 8.62 1plsA2 ASP 90 HA 0.04 0.01 0.38 -0.75 4.63 4.31 1plsA2 ASP 90 HB2 0.06 0.08 0.19 -0.04 2.71 2.99 1plsA2 ASP 90 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1plsA2 ALA 91 H 0.08 0.17 -1.01 -0.55 8.40 7.10 1plsA2 ALA 91 HA -0.02 0.11 0.55 -0.75 4.34 4.22 1plsA2 ALA 91 HB3 -0.00 0.07 0.02 -0.04 1.41 1.45 1plsA2 TRP 92 H 0.27 0.47 -0.12 -0.55 7.97 8.05 1plsA2 TRP 92 HA 0.02 0.07 0.58 -0.75 4.62 4.53 1plsA2 TRP 92 HB2 0.15 0.19 0.25 -0.04 3.23 3.79 1plsA2 TRP 92 HB3 0.32 -0.03 -0.06 -0.04 3.23 3.42 1plsA2 TRP 92 HD1 0.00 0.16 0.04 -0.04 7.22 7.38 1plsA2 TRP 92 HE1 -0.15 -0.03 -0.12 -0.04 10.20 9.85 1plsA2 TRP 92 HE3 0.13 -0.03 -0.03 -0.04 7.59 7.62 1plsA2 TRP 92 HZ2 -0.34 -0.09 -0.18 -0.04 7.44 6.78 1plsA2 TRP 92 HZ3 -0.05 -0.04 -0.12 -0.04 7.13 6.88 1plsA2 TRP 92 HH2 -0.21 0.07 -0.46 -0.04 7.19 6.54 1plsA2 VAL 93 H 0.11 0.47 -0.13 -0.55 8.24 8.14 1plsA2 VAL 93 HA -0.27 0.05 0.45 -0.75 4.13 3.60 1plsA2 VAL 93 HB -0.22 0.01 -0.04 -0.04 2.12 1.83 1plsA2 VAL 93 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 1plsA2 VAL 93 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.85 1plsA2 ARG 94 H -0.02 0.35 -0.32 -0.55 8.46 7.91 1plsA2 ARG 94 HA -0.05 0.10 0.52 -0.75 4.34 4.16 1plsA2 ARG 94 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.86 1plsA2 ARG 94 HB3 -0.03 0.06 0.09 -0.04 1.80 1.88 1plsA2 ARG 94 HG2 -0.04 0.09 0.22 -0.04 1.67 1.91 1plsA2 ARG 94 HG3 -0.07 0.02 -0.28 -0.04 1.67 1.31 1plsA2 ARG 94 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1plsA2 ARG 94 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1plsA2 ASP 95 H -0.07 0.19 -0.48 -0.55 8.40 7.49 1plsA2 ASP 95 HA -0.11 0.11 0.50 -0.75 4.63 4.39 1plsA2 ASP 95 HB2 -0.25 0.34 0.20 -0.04 2.71 2.95 1plsA2 ASP 95 HB3 -0.34 -0.06 0.11 -0.04 2.70 2.37 1plsA2 ILE 96 H -0.02 0.46 -0.16 -0.55 8.25 7.97 1plsA2 ILE 96 HA -0.00 0.09 0.46 -0.75 4.18 3.97 1plsA2 ILE 96 HB 0.07 0.12 0.11 -0.04 1.89 2.14 1plsA2 ILE 96 HG12 0.18 -0.06 -0.02 -0.04 1.49 1.56 1plsA2 ILE 96 HG13 0.27 0.06 0.06 -0.04 1.21 1.56 1plsA2 ILE 96 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.75 1plsA2 ILE 96 HD13 0.58 -0.01 -0.07 -0.04 0.88 1.33 1plsA2 ASN 97 H -0.06 0.36 -0.26 -0.55 8.53 8.03 1plsA2 ASN 97 HA -0.04 -0.01 0.35 -0.75 4.76 4.31 1plsA2 ASN 97 HB2 -0.10 -0.08 0.10 -0.04 2.88 2.76 1plsA2 ASN 97 HB3 -0.06 0.16 0.15 -0.04 2.79 2.99 1plsA2 ASN 97 HD21 -0.04 -0.14 -0.01 -0.04 7.03 6.79 1plsA2 ASN 97 HD22 -0.03 0.06 0.00 -0.04 7.74 7.73 1plsA2 LYS 98 H -0.04 0.21 -0.63 -0.55 8.42 7.40 1plsA2 LYS 98 HA -0.02 0.07 0.46 -0.75 4.32 4.07 1plsA2 LYS 98 HB2 -0.04 0.02 0.15 -0.04 1.87 1.96 1plsA2 LYS 98 HB3 -0.05 0.03 0.20 -0.04 1.79 1.93 1plsA2 LYS 98 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1plsA2 LYS 98 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.34 1plsA2 LYS 98 HD2 -0.04 -0.00 -0.05 -0.04 1.69 1.55 1plsA2 LYS 98 HD3 -0.03 0.00 -0.43 -0.04 1.68 1.19 1plsA2 LYS 98 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.86 1plsA2 LYS 98 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.85 1plsA2 ALA 99 H -0.04 0.48 -0.15 -0.55 8.40 8.14 1plsA2 ALA 99 HA -0.02 0.03 0.38 -0.75 4.34 3.98 1plsA2 ALA 99 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1plsA2 ILE 100 H -0.01 0.40 -0.43 -0.55 8.25 7.65 1plsA2 ILE 100 HA 0.01 0.12 0.41 -0.75 4.18 3.97 1plsA2 ILE 100 HB -0.00 0.10 0.02 -0.04 1.89 1.97 1plsA2 ILE 100 HG12 0.02 -0.06 -0.03 -0.04 1.49 1.38 1plsA2 ILE 100 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.10 1plsA2 ILE 100 HG23 0.01 0.03 -0.31 -0.04 0.93 0.62 1plsA2 ILE 100 HD13 0.02 -0.06 -0.13 -0.04 0.88 0.66 1plsA2 LYS 101 H -0.01 0.38 -0.31 -0.55 8.42 7.93 1plsA2 LYS 101 HA -0.00 0.04 0.45 -0.75 4.32 4.06 1plsA2 LYS 101 HB2 -0.01 0.10 0.18 -0.04 1.87 2.09 1plsA2 LYS 101 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 1plsA2 LYS 101 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1plsA2 LYS 101 HG3 -0.01 -0.01 0.12 -0.04 1.46 1.52 1plsA2 LYS 101 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1plsA2 LYS 101 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1plsA2 LYS 101 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1plsA2 LYS 101 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 1plsA2 CYS 102 H -0.00 0.26 -0.75 -0.55 8.50 7.46 1plsA2 CYS 102 HA 0.00 0.10 0.71 -0.75 4.58 4.64 1plsA2 CYS 102 HB2 -0.00 0.14 0.12 -0.04 2.97 3.19 1plsA2 CYS 102 HB3 0.01 -0.01 -0.01 -0.04 2.97 2.91 1plsA2 ILE 103 H 0.01 0.45 0.06 -0.55 8.25 8.23 1plsA2 ILE 103 HA 0.05 0.01 0.55 -0.75 4.18 4.04 1plsA2 ILE 103 HB 0.03 0.22 0.34 -0.04 1.89 2.44 1plsA2 ILE 103 HG12 0.03 0.12 0.23 -0.04 1.49 1.82 1plsA2 ILE 103 HG13 0.04 -0.16 0.12 -0.04 1.21 1.17 1plsA2 ILE 103 HG23 0.06 -0.08 0.09 -0.04 0.93 0.96 1plsA2 ILE 103 HD13 0.08 -0.07 0.17 -0.04 0.88 1.02 1plsA2 GLU 104 H 0.01 0.21 -0.64 -0.55 8.60 7.64 1plsA2 GLU 104 HA 0.01 0.05 0.48 -0.75 4.29 4.06 1plsA2 GLU 104 HB2 0.00 0.11 -0.00 -0.04 2.09 2.16 1plsA2 GLU 104 HB3 0.00 -0.10 0.14 -0.04 1.99 1.99 1plsA2 GLU 104 HG2 0.01 0.10 0.15 -0.04 2.34 2.55 1plsA2 GLU 104 HG3 0.01 0.27 0.17 -0.04 2.34 2.74 1plsA2 GLY 105 H 0.01 0.33 -0.71 -0.55 8.43 7.51 1plsA2 GLY 105 HA2 -0.01 0.07 0.61 -0.51 4.01 4.17 1plsA2 GLY 105 HA3 0.00 -0.01 0.30 -0.51 4.01 3.79 1plsA2 LEU 106 H 0.03 0.20 -0.10 -0.55 8.37 7.95 1plsA2 LEU 106 HA 0.04 0.17 0.90 -0.75 4.35 4.70 1plsA2 LEU 106 HB2 0.06 0.11 0.12 -0.04 1.64 1.89 1plsA2 LEU 106 HB3 0.12 -0.06 0.21 -0.04 1.64 1.87 1plsA2 LEU 106 HG 0.04 -0.06 -0.04 -0.04 1.64 1.53 1plsA2 LEU 106 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1plsA2 LEU 106 HD23 0.02 -0.05 -0.24 -0.04 0.89 0.58 1plsA2 GLU 107 H 0.00 0.20 -0.32 -0.55 8.60 7.93 1plsA2 GLU 107 HA -0.15 0.04 0.41 -0.75 4.29 3.83 1plsA2 GLU 107 HB2 -0.04 0.03 0.10 -0.04 2.09 2.13 1plsA2 GLU 107 HB3 -0.11 -0.08 -0.04 -0.04 1.99 1.72 1plsA2 GLU 107 HG2 -0.18 -0.01 0.00 -0.04 2.34 2.11 1plsA2 GLU 107 HG3 -0.08 0.05 -0.06 -0.04 2.34 2.21 1plsA2 HIS 108 H -0.62 0.16 0.11 -0.55 8.41 7.51 1plsA2 HIS 108 HA 0.13 0.19 0.91 -0.75 4.63 5.11 1plsA2 HIS 108 HB2 0.12 -0.02 0.20 -0.04 3.26 3.52 1plsA2 HIS 108 HB3 0.08 0.10 0.01 -0.04 3.20 3.35 1plsA2 HIS 108 HD2 0.05 0.33 0.13 -0.04 6.97 7.43 1plsA2 HIS 108 HE1 0.05 -0.03 0.04 -0.04 7.75 7.76 1plsA2 HIS 109 H 0.18 0.23 -0.19 -0.55 8.41 8.09 1plsA2 HIS 109 HA 0.05 0.19 0.70 -0.75 4.63 4.81 1plsA2 HIS 109 HB2 -0.03 -0.00 0.05 -0.04 3.26 3.24 1plsA2 HIS 109 HB3 -0.05 -0.00 0.20 -0.04 3.20 3.31 1plsA2 HIS 109 HD2 -0.04 -0.01 0.02 -0.04 6.97 6.89 1plsA2 HIS 109 HE1 -0.08 0.01 -0.04 -0.04 7.75 7.60 1plsA2 HIS 110 H 0.28 0.20 -0.64 -0.55 8.41 7.70 1plsA2 HIS 110 HA 0.09 0.15 0.93 -0.75 4.63 5.05 1plsA2 HIS 110 HB2 0.09 -0.04 0.00 -0.04 3.26 3.27 1plsA2 HIS 110 HB3 0.06 0.03 0.03 -0.04 3.20 3.28 1plsA2 HIS 110 HD2 0.04 -0.01 -0.05 -0.04 6.97 6.91 1plsA2 HIS 110 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 1plsA2 HIS 111 H 0.14 0.26 0.11 -0.55 8.41 8.37 1plsA2 HIS 111 HA 0.16 0.09 0.27 -0.75 4.63 4.39 1plsA2 HIS 111 HB2 0.11 0.06 -0.60 -0.04 3.26 2.78 1plsA2 HIS 111 HB3 0.12 -0.08 0.04 -0.04 3.20 3.24 1plsA2 HIS 111 HD2 0.08 0.11 0.12 -0.04 6.97 7.23 1plsA2 HIS 111 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1plsA2 HIS 112 H 0.44 0.16 0.06 -0.55 8.41 8.53 1plsA2 HIS 112 HA 0.13 0.03 0.38 -0.75 4.63 4.41 1plsA2 HIS 112 HB2 0.06 0.10 -0.43 -0.04 3.26 2.95 1plsA2 HIS 112 HB3 0.05 -0.05 0.20 -0.04 3.20 3.36 1plsA2 HIS 112 HD2 0.02 -0.01 -0.09 -0.04 6.97 6.84 1plsA2 HIS 112 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1plsA2 HIS 113 H 0.21 0.29 0.27 -0.55 8.41 8.64 1plsA2 HIS 113 HA 0.07 0.04 0.19 -0.75 4.63 4.17 1plsA2 HIS 113 HB2 0.03 -0.07 -0.53 -0.04 3.26 2.65 1plsA2 HIS 113 HB3 0.03 0.17 0.28 -0.04 3.20 3.64 1plsA2 HIS 113 HD2 0.00 0.00 -0.06 -0.04 6.97 6.86 1plsA2 HIS 113 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71