============================================================================= 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 6.960 9.196 8.238 -99.200 -91.000 PHE 18 1.000 19.187 3.006 -13.924 -99.200 -91.000 TRP 21 1.040 13.739 -0.996 -1.365 -99.200 -91.000 TRP6 21 1.020 12.309 -1.411 0.514 -99.200 -91.000 TRP 25 1.040 1.789 11.072 2.346 -99.200 -91.000 TRP6 25 1.020 2.148 11.259 4.711 -99.200 -91.000 PHE 35 1.000 2.647 4.136 -4.270 -99.200 -91.000 TYR 36 0.840 -0.084 11.261 -3.447 -99.200 -91.000 PHE 62 1.000 14.377 -4.897 -3.451 -99.200 -91.000 PHE 67 1.000 11.804 -3.711 11.521 -99.200 -91.000 PHE 69 1.000 4.196 -4.078 2.385 -99.200 -91.000 HIS 79 0.900 4.004 -1.187 -6.297 -99.200 -91.000 PHE 80 1.000 9.714 -6.019 -4.602 -99.200 -91.000 PHE 81 1.000 5.405 0.142 2.825 -99.200 -91.000 PHE 85 1.000 8.012 2.355 14.740 -99.200 -91.000 TRP 92 1.040 2.137 1.938 7.085 -99.200 -91.000 TRP6 92 1.020 1.427 3.264 5.219 -99.200 -91.000 HIS 108 0.900 -23.290 -3.916 1.101 -99.200 -91.000 HIS 109 0.900 -18.581 1.382 -2.772 -99.200 -91.000 HIS 110 0.900 -25.336 6.970 -2.555 -99.200 -91.000 HIS 111 0.900 -30.012 1.461 0.520 -99.200 -91.000 HIS 112 0.900 -29.274 2.049 -8.587 -99.200 -91.000 HIS 113 0.900 -24.090 4.638 -7.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA10 MET 1 HA -0.04 0.07 0.27 -0.75 4.52 4.06 1plsA10 MET 1 HB2 -0.01 -0.09 0.11 -0.04 2.15 2.11 1plsA10 MET 1 HB3 -0.03 -0.02 0.03 -0.04 2.03 1.97 1plsA10 MET 1 HG2 -0.06 0.01 0.03 -0.04 2.63 2.58 1plsA10 MET 1 HG3 -0.04 0.01 0.08 -0.04 2.56 2.58 1plsA10 MET 1 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 1plsA10 GLU 2 H -0.01 -0.01 0.08 -0.55 8.60 8.11 1plsA10 GLU 2 HA -0.02 -0.03 0.40 -0.75 4.29 3.88 1plsA10 GLU 2 HB2 -0.01 -0.04 0.19 -0.04 2.09 2.18 1plsA10 GLU 2 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1plsA10 GLU 2 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1plsA10 GLU 2 HG3 -0.02 0.01 0.05 -0.04 2.34 2.33 1plsA10 PRO 3 HA 0.01 -0.01 0.33 -0.51 4.44 4.27 1plsA10 PRO 3 HB2 0.02 -0.05 0.07 -0.04 2.28 2.28 1plsA10 PRO 3 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1plsA10 PRO 3 HG2 0.02 0.13 -0.11 -0.04 2.03 2.02 1plsA10 PRO 3 HG3 0.01 -0.02 0.02 -0.04 2.03 2.00 1plsA10 PRO 3 HD2 0.00 0.11 0.04 -0.04 3.68 3.79 1plsA10 PRO 3 HD3 0.00 0.03 0.12 -0.04 3.65 3.76 1plsA10 LYS 4 H 0.03 -0.00 0.08 -0.55 8.42 7.98 1plsA10 LYS 4 HA 0.06 -0.11 0.34 -0.75 4.32 3.85 1plsA10 LYS 4 HB2 0.11 -0.05 0.14 -0.04 1.87 2.03 1plsA10 LYS 4 HB3 0.06 -0.10 0.02 -0.04 1.79 1.73 1plsA10 LYS 4 HG2 0.04 -0.22 -0.91 -0.04 1.46 0.32 1plsA10 LYS 4 HG3 0.05 0.46 0.02 -0.04 1.46 1.94 1plsA10 LYS 4 HD2 0.07 0.07 -0.02 -0.04 1.69 1.77 1plsA10 LYS 4 HD3 0.10 -0.11 -0.01 -0.04 1.68 1.62 1plsA10 LYS 4 HE2 0.04 -0.07 -0.13 -0.04 2.99 2.78 1plsA10 LYS 4 HE3 0.04 0.06 -0.06 -0.04 2.99 2.99 1plsA10 ARG 5 H 0.04 -0.11 -0.16 -0.55 8.46 7.68 1plsA10 ARG 5 HA 0.02 -0.16 0.29 -0.75 4.34 3.73 1plsA10 ARG 5 HB2 0.06 0.25 -0.18 -0.04 1.90 1.99 1plsA10 ARG 5 HB3 0.02 -0.13 -0.27 -0.04 1.80 1.38 1plsA10 ARG 5 HG2 0.12 -0.01 -0.14 -0.04 1.67 1.59 1plsA10 ARG 5 HG3 0.08 -0.05 -0.08 -0.04 1.67 1.58 1plsA10 ARG 5 HD2 0.12 -0.15 -0.31 -0.04 3.22 2.83 1plsA10 ARG 5 HD3 0.20 0.13 -0.29 -0.04 3.22 3.22 1plsA10 ILE 6 H -0.04 0.09 0.24 -0.55 8.25 7.99 1plsA10 ILE 6 HA -0.07 0.30 0.52 -0.75 4.18 4.17 1plsA10 ILE 6 HB -0.12 0.02 0.20 -0.04 1.89 1.94 1plsA10 ILE 6 HG12 -0.04 -0.18 0.23 -0.04 1.49 1.47 1plsA10 ILE 6 HG13 -0.05 -0.05 -0.07 -0.04 1.21 1.00 1plsA10 ILE 6 HG23 -0.10 -0.03 -0.03 -0.04 0.93 0.73 1plsA10 ILE 6 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 1plsA10 ARG 7 H -0.21 0.15 0.06 -0.55 8.46 7.91 1plsA10 ARG 7 HA -0.35 0.30 0.89 -0.75 4.34 4.42 1plsA10 ARG 7 HB2 -0.54 0.09 -0.08 -0.04 1.90 1.33 1plsA10 ARG 7 HB3 -0.70 -0.13 0.16 -0.04 1.80 1.09 1plsA10 ARG 7 HG2 -2.65 -0.10 -0.02 -0.04 1.67 -1.14 1plsA10 ARG 7 HG3 -1.91 0.01 -0.33 -0.04 1.67 -0.60 1plsA10 ARG 7 HD2 -0.60 0.08 -0.05 -0.04 3.22 2.60 1plsA10 ARG 7 HD3 -1.23 -0.11 -0.14 -0.04 3.22 1.69 1plsA10 GLU 8 H -0.13 0.41 0.03 -0.55 8.60 8.36 1plsA10 GLU 8 HA -0.16 0.27 1.20 -0.75 4.29 4.85 1plsA10 GLU 8 HB2 0.29 -0.03 0.05 -0.04 2.09 2.36 1plsA10 GLU 8 HB3 0.13 -0.08 0.02 -0.04 1.99 2.02 1plsA10 GLU 8 HG2 0.15 0.42 0.11 -0.04 2.34 2.98 1plsA10 GLU 8 HG3 0.09 -0.05 0.26 -0.04 2.34 2.59 1plsA10 GLY 9 H -0.45 0.54 0.34 -0.55 8.43 8.32 1plsA10 GLY 9 HA2 -0.23 0.13 0.55 -0.51 4.01 3.95 1plsA10 GLY 9 HA3 0.18 -0.05 0.32 -0.51 4.01 3.95 1plsA10 TYR 10 H -0.46 0.14 0.07 -0.55 8.29 7.49 1plsA10 TYR 10 HA -0.23 0.29 1.01 -0.75 4.56 4.88 1plsA10 TYR 10 HB2 0.12 0.01 -0.01 -0.04 3.06 3.14 1plsA10 TYR 10 HB3 0.56 -0.00 -0.14 -0.04 2.98 3.36 1plsA10 TYR 10 HD2 0.17 -0.04 -0.03 -0.04 7.15 7.22 1plsA10 TYR 10 HE2 0.13 0.02 0.04 -0.04 6.85 6.99 1plsA10 LEU 11 H -0.66 0.26 0.14 -0.55 8.37 7.56 1plsA10 LEU 11 HA -0.40 0.19 0.96 -0.75 4.35 4.34 1plsA10 LEU 11 HB2 -1.72 -0.01 -0.19 -0.04 1.64 -0.32 1plsA10 LEU 11 HB3 -0.28 0.28 -0.02 -0.04 1.64 1.58 1plsA10 LEU 11 HG -1.36 -0.02 -0.15 -0.04 1.64 0.07 1plsA10 LEU 11 HD13 -0.78 -0.02 -0.35 -0.04 0.93 -0.26 1plsA10 LEU 11 HD23 -2.85 -0.01 -0.18 -0.04 0.89 -2.18 1plsA10 VAL 12 H -0.11 0.46 0.25 -0.55 8.24 8.29 1plsA10 VAL 12 HA -0.24 0.20 0.85 -0.75 4.13 4.19 1plsA10 VAL 12 HB 0.02 -0.04 -0.21 -0.04 2.12 1.85 1plsA10 VAL 12 HG13 0.28 -0.02 0.12 -0.04 0.97 1.31 1plsA10 VAL 12 HG23 0.04 0.08 -0.53 -0.04 0.95 0.51 1plsA10 LYS 13 H -0.44 0.43 0.14 -0.55 8.42 8.00 1plsA10 LYS 13 HA -0.91 0.24 0.97 -0.75 4.32 3.86 1plsA10 LYS 13 HB2 -0.71 -0.03 -0.22 -0.04 1.87 0.87 1plsA10 LYS 13 HB3 -0.54 0.06 -0.16 -0.04 1.79 1.11 1plsA10 LYS 13 HG2 -0.32 0.05 -0.04 -0.04 1.46 1.10 1plsA10 LYS 13 HG3 -0.42 0.03 -0.31 -0.04 1.46 0.72 1plsA10 LYS 13 HD2 -1.05 0.03 -0.16 -0.04 1.69 0.47 1plsA10 LYS 13 HD3 -0.32 -0.06 -0.20 -0.04 1.68 1.06 1plsA10 LYS 13 HE2 -0.31 -0.03 -0.22 -0.04 2.99 2.38 1plsA10 LYS 13 HE3 -0.78 0.01 -0.32 -0.04 2.99 1.85 1plsA10 LYS 14 H -0.63 0.15 0.20 -0.55 8.42 7.59 1plsA10 LYS 14 HA -0.54 0.29 0.67 -0.75 4.32 3.98 1plsA10 LYS 14 HB2 -0.13 -0.12 0.30 -0.04 1.87 1.88 1plsA10 LYS 14 HB3 0.02 0.06 0.18 -0.04 1.79 2.00 1plsA10 LYS 14 HG2 0.18 -0.10 0.09 -0.04 1.46 1.59 1plsA10 LYS 14 HG3 0.16 0.04 0.07 -0.04 1.46 1.69 1plsA10 LYS 14 HD2 0.58 0.01 -0.03 -0.04 1.69 2.21 1plsA10 LYS 14 HD3 0.07 -0.10 0.03 -0.04 1.68 1.64 1plsA10 LYS 14 HE2 0.23 0.01 0.05 -0.04 2.99 3.25 1plsA10 LYS 14 HE3 0.18 0.00 0.01 -0.04 2.99 3.14 1plsA10 GLY 15 H -0.09 0.08 0.07 -0.55 8.43 7.94 1plsA10 GLY 15 HA2 -0.06 0.17 0.37 -0.51 4.01 3.99 1plsA10 GLY 15 HA3 -0.03 -0.11 0.37 -0.51 4.01 3.73 1plsA10 SER 16 H -0.02 0.03 0.18 -0.55 8.46 8.10 1plsA10 SER 16 HA 0.01 0.26 0.88 -0.75 4.49 4.89 1plsA10 SER 16 HB2 0.02 0.07 -0.01 -0.04 3.95 3.98 1plsA10 SER 16 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 1plsA10 VAL 17 H -0.06 -0.12 0.09 -0.55 8.24 7.60 1plsA10 VAL 17 HA -0.34 0.11 0.36 -0.75 4.13 3.49 1plsA10 VAL 17 HB -0.22 0.09 0.09 -0.04 2.12 2.03 1plsA10 VAL 17 HG13 -0.11 0.02 0.07 -0.04 0.97 0.91 1plsA10 VAL 17 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1plsA10 PHE 18 H 0.01 0.04 -0.15 -0.55 8.34 7.70 1plsA10 PHE 18 HA 0.04 0.29 0.82 -0.75 4.62 5.01 1plsA10 PHE 18 HB2 0.03 -0.05 0.05 -0.04 3.15 3.14 1plsA10 PHE 18 HB3 0.02 0.05 0.15 -0.04 3.06 3.24 1plsA10 PHE 18 HD2 0.02 0.01 0.00 -0.04 7.28 7.27 1plsA10 PHE 18 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1plsA10 PHE 18 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1plsA10 ASN 19 H 0.10 0.18 -0.50 -0.55 8.53 7.76 1plsA10 ASN 19 HA 0.19 0.06 0.25 -0.75 4.76 4.50 1plsA10 ASN 19 HB2 0.12 0.21 0.17 -0.04 2.88 3.34 1plsA10 ASN 19 HB3 0.17 -0.03 0.08 -0.04 2.79 2.97 1plsA10 ASN 19 HD21 0.06 -0.02 -0.04 -0.04 7.03 7.00 1plsA10 ASN 19 HD22 0.09 0.00 -0.05 -0.04 7.74 7.74 1plsA10 THR 20 H 0.15 -0.01 -0.07 -0.55 8.28 7.81 1plsA10 THR 20 HA 0.28 0.33 0.83 -0.75 4.39 5.07 1plsA10 THR 20 HB 0.16 -0.05 0.10 -0.04 4.32 4.49 1plsA10 THR 20 HG23 0.15 0.05 -0.35 -0.04 1.22 1.02 1plsA10 TRP 21 H 0.28 0.20 0.04 -0.55 7.97 7.95 1plsA10 TRP 21 HA 0.00 0.22 0.69 -0.75 4.62 4.78 1plsA10 TRP 21 HB2 0.08 -0.03 -0.05 -0.04 3.23 3.19 1plsA10 TRP 21 HB3 0.02 0.00 -0.04 -0.04 3.23 3.17 1plsA10 TRP 21 HD1 0.23 0.03 -0.51 -0.04 7.22 6.93 1plsA10 TRP 21 HE1 -1.68 -0.08 -0.08 -0.04 10.20 8.32 1plsA10 TRP 21 HE3 -0.04 -0.01 -0.14 -0.04 7.59 7.37 1plsA10 TRP 21 HZ2 -0.39 -0.17 -0.32 -0.04 7.44 6.53 1plsA10 TRP 21 HZ3 -0.08 -0.07 0.06 -0.04 7.13 6.99 1plsA10 TRP 21 HH2 -0.27 -0.09 -0.50 -0.04 7.19 6.29 1plsA10 LYS 22 H -0.11 0.44 0.17 -0.55 8.42 8.37 1plsA10 LYS 22 HA 0.08 0.19 0.96 -0.75 4.32 4.79 1plsA10 LYS 22 HB2 -0.01 0.03 0.09 -0.04 1.87 1.93 1plsA10 LYS 22 HB3 0.03 0.04 0.11 -0.04 1.79 1.93 1plsA10 LYS 22 HG2 0.09 0.12 -0.60 -0.04 1.46 1.03 1plsA10 LYS 22 HG3 0.04 -0.13 -0.13 -0.04 1.46 1.20 1plsA10 LYS 22 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1plsA10 LYS 22 HD3 0.04 0.06 0.02 -0.04 1.68 1.76 1plsA10 LYS 22 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 1plsA10 LYS 22 HE3 0.07 0.07 0.00 -0.04 2.99 3.09 1plsA10 PRO 23 HA -0.06 0.01 0.15 -0.51 4.44 4.04 1plsA10 PRO 23 HB2 0.06 0.02 -0.06 -0.04 2.28 2.26 1plsA10 PRO 23 HB3 0.08 0.05 -0.01 -0.04 2.02 2.09 1plsA10 PRO 23 HG2 0.07 0.03 0.07 -0.04 2.03 2.15 1plsA10 PRO 23 HG3 0.08 0.05 0.06 -0.04 2.03 2.17 1plsA10 PRO 23 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1plsA10 PRO 23 HD3 0.08 0.18 0.23 -0.04 3.65 4.10 1plsA10 MET 24 H -0.06 0.32 0.11 -0.55 8.47 8.30 1plsA10 MET 24 HA 0.07 0.03 0.54 -0.75 4.52 4.41 1plsA10 MET 24 HB2 -0.01 0.14 0.24 -0.04 2.15 2.48 1plsA10 MET 24 HB3 -0.11 0.18 -0.10 -0.04 2.03 1.96 1plsA10 MET 24 HG2 -0.38 0.23 0.00 -0.04 2.63 2.44 1plsA10 MET 24 HG3 -0.31 0.01 -0.43 -0.04 2.56 1.79 1plsA10 MET 24 HE3 -0.40 0.02 -0.14 -0.04 2.10 1.54 1plsA10 TRP 25 H 0.30 0.15 0.04 -0.55 7.97 7.91 1plsA10 TRP 25 HA 0.08 0.21 0.85 -0.75 4.62 5.01 1plsA10 TRP 25 HB2 0.10 -0.10 -0.49 -0.04 3.23 2.70 1plsA10 TRP 25 HB3 0.22 -0.06 -0.43 -0.04 3.23 2.91 1plsA10 TRP 25 HD1 0.42 -0.12 -0.26 -0.04 7.22 7.22 1plsA10 TRP 25 HE1 0.17 0.04 -0.02 -0.04 10.20 10.35 1plsA10 TRP 25 HE3 0.16 -0.08 -0.18 -0.04 7.59 7.45 1plsA10 TRP 25 HZ2 0.12 0.04 -0.09 -0.04 7.44 7.47 1plsA10 TRP 25 HZ3 0.22 -0.06 -0.19 -0.04 7.13 7.06 1plsA10 TRP 25 HH2 0.16 0.04 -0.10 -0.04 7.19 7.25 1plsA10 VAL 26 H -0.96 0.55 0.31 -0.55 8.24 7.58 1plsA10 VAL 26 HA 0.07 0.00 0.84 -0.75 4.13 4.28 1plsA10 VAL 26 HB -0.24 0.09 -0.19 -0.04 2.12 1.74 1plsA10 VAL 26 HG13 -0.84 0.03 -0.14 -0.04 0.97 -0.03 1plsA10 VAL 26 HG23 0.20 -0.00 -0.29 -0.04 0.95 0.81 1plsA10 VAL 27 H 0.07 0.40 0.14 -0.55 8.24 8.31 1plsA10 VAL 27 HA -0.02 0.25 0.87 -0.75 4.13 4.47 1plsA10 VAL 27 HB 0.11 -0.03 -0.11 -0.04 2.12 2.04 1plsA10 VAL 27 HG13 0.32 0.06 -0.12 -0.04 0.97 1.19 1plsA10 VAL 27 HG23 0.19 -0.07 0.18 -0.04 0.95 1.22 1plsA10 LEU 28 H -0.16 0.51 0.00 -0.55 8.37 8.18 1plsA10 LEU 28 HA 0.01 0.07 0.75 -0.75 4.35 4.42 1plsA10 LEU 28 HB2 -0.18 -0.09 0.16 -0.04 1.64 1.48 1plsA10 LEU 28 HB3 -0.06 0.06 -0.01 -0.04 1.64 1.59 1plsA10 LEU 28 HG -0.58 0.39 0.24 -0.04 1.64 1.65 1plsA10 LEU 28 HD13 -0.29 -0.01 0.01 -0.04 0.93 0.60 1plsA10 LEU 28 HD23 0.34 -0.03 -0.19 -0.04 0.89 0.96 1plsA10 LEU 29 H -0.01 0.38 0.49 -0.55 8.37 8.69 1plsA10 LEU 29 HA -0.01 -0.03 0.87 -0.75 4.35 4.44 1plsA10 LEU 29 HB2 0.00 0.18 0.07 -0.04 1.64 1.85 1plsA10 LEU 29 HB3 0.02 -0.13 0.11 -0.04 1.64 1.60 1plsA10 LEU 29 HG 0.03 -0.06 -0.18 -0.04 1.64 1.38 1plsA10 LEU 29 HD13 0.03 0.04 -0.04 -0.04 0.93 0.92 1plsA10 LEU 29 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 1plsA10 GLU 30 H 0.01 0.15 0.21 -0.55 8.60 8.42 1plsA10 GLU 30 HA -0.00 0.12 0.50 -0.75 4.29 4.15 1plsA10 GLU 30 HB2 0.00 -0.02 0.18 -0.04 2.09 2.21 1plsA10 GLU 30 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1plsA10 GLU 30 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.40 1plsA10 GLU 30 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 1plsA10 ASP 31 H 0.02 -0.03 -0.26 -0.55 8.40 7.59 1plsA10 ASP 31 HA 0.05 0.26 0.77 -0.75 4.63 4.96 1plsA10 ASP 31 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1plsA10 ASP 31 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1plsA10 GLY 32 H 0.01 0.35 -0.42 -0.55 8.43 7.81 1plsA10 GLY 32 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.74 1plsA10 GLY 32 HA3 -0.01 0.10 0.59 -0.51 4.01 4.18 1plsA10 ILE 33 H -0.04 0.48 0.20 -0.55 8.25 8.35 1plsA10 ILE 33 HA -0.01 0.08 1.13 -0.75 4.18 4.62 1plsA10 ILE 33 HB 0.02 -0.21 0.19 -0.04 1.89 1.85 1plsA10 ILE 33 HG12 0.01 -0.02 -0.38 -0.04 1.49 1.05 1plsA10 ILE 33 HG13 0.05 -0.02 -0.12 -0.04 1.21 1.08 1plsA10 ILE 33 HG23 0.13 0.02 -0.08 -0.04 0.93 0.96 1plsA10 ILE 33 HD13 0.02 0.07 -0.04 -0.04 0.88 0.88 1plsA10 GLU 34 H -0.07 0.47 0.28 -0.55 8.60 8.74 1plsA10 GLU 34 HA -0.53 0.21 1.10 -0.75 4.29 4.32 1plsA10 GLU 34 HB2 -0.38 -0.00 -0.02 -0.04 2.09 1.64 1plsA10 GLU 34 HB3 -0.18 0.02 -0.09 -0.04 1.99 1.70 1plsA10 GLU 34 HG2 -0.04 -0.01 0.14 -0.04 2.34 2.39 1plsA10 GLU 34 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1plsA10 PHE 35 H -1.30 0.54 0.35 -0.55 8.34 7.37 1plsA10 PHE 35 HA -0.28 0.08 1.03 -0.75 4.62 4.69 1plsA10 PHE 35 HB2 -0.19 0.43 0.19 -0.04 3.15 3.53 1plsA10 PHE 35 HB3 -0.20 -0.18 0.04 -0.04 3.06 2.67 1plsA10 PHE 35 HD2 -0.18 -0.04 -0.18 -0.04 7.28 6.84 1plsA10 PHE 35 HE2 -0.26 -0.04 -0.23 -0.04 7.38 6.81 1plsA10 PHE 35 HZ -0.35 -0.01 -0.18 -0.04 7.32 6.74 1plsA10 TYR 36 H 0.46 0.34 0.05 -0.55 8.29 8.59 1plsA10 TYR 36 HA 0.16 0.07 0.97 -0.75 4.56 5.01 1plsA10 TYR 36 HB2 0.14 -0.22 0.21 -0.04 3.06 3.15 1plsA10 TYR 36 HB3 0.08 0.12 0.01 -0.04 2.98 3.16 1plsA10 TYR 36 HD2 0.25 0.07 -0.37 -0.04 7.15 7.07 1plsA10 TYR 36 HE2 0.17 0.12 -0.16 -0.04 6.85 6.93 1plsA10 LYS 37 H 0.28 0.02 0.24 -0.55 8.42 8.40 1plsA10 LYS 37 HA 0.15 0.22 0.95 -0.75 4.32 4.88 1plsA10 LYS 37 HB2 0.10 -0.02 0.18 -0.04 1.87 2.10 1plsA10 LYS 37 HB3 0.07 0.02 0.01 -0.04 1.79 1.85 1plsA10 LYS 37 HG2 0.07 0.10 0.12 -0.04 1.46 1.71 1plsA10 LYS 37 HG3 0.06 0.01 0.05 -0.04 1.46 1.53 1plsA10 LYS 37 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 1plsA10 LYS 37 HD3 0.04 -0.04 0.00 -0.04 1.68 1.65 1plsA10 LYS 37 HE2 0.04 0.14 0.14 -0.04 2.99 3.28 1plsA10 LYS 37 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1plsA10 LYS 38 H 0.13 -0.15 0.16 -0.55 8.42 8.01 1plsA10 LYS 38 HA 0.01 0.33 0.85 -0.75 4.32 4.76 1plsA10 LYS 38 HB2 -0.05 0.01 -0.01 -0.04 1.87 1.77 1plsA10 LYS 38 HB3 -0.19 -0.11 -0.06 -0.04 1.79 1.39 1plsA10 LYS 38 HG2 -0.17 -0.03 0.10 -0.04 1.46 1.31 1plsA10 LYS 38 HG3 -0.05 0.10 -0.03 -0.04 1.46 1.44 1plsA10 LYS 38 HD2 -0.07 0.04 -0.03 -0.04 1.69 1.59 1plsA10 LYS 38 HD3 -0.13 -0.01 -0.04 -0.04 1.68 1.46 1plsA10 LYS 38 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.88 1plsA10 LYS 38 HE3 -0.16 -0.02 0.00 -0.04 2.99 2.78 1plsA10 LYS 39 H -0.60 0.21 0.08 -0.55 8.42 7.55 1plsA10 LYS 39 HA -3.55 0.11 0.28 -0.75 4.32 0.41 1plsA10 LYS 39 HB2 -1.27 0.05 0.09 -0.04 1.87 0.70 1plsA10 LYS 39 HB3 -0.60 -0.04 0.06 -0.04 1.79 1.17 1plsA10 LYS 39 HG2 -0.32 -0.00 -0.24 -0.04 1.46 0.85 1plsA10 LYS 39 HG3 -0.34 0.03 0.02 -0.04 1.46 1.13 1plsA10 LYS 39 HD2 -0.25 -0.01 -0.03 -0.04 1.69 1.36 1plsA10 LYS 39 HD3 -0.10 0.02 -0.03 -0.04 1.68 1.53 1plsA10 LYS 39 HE2 -0.87 -0.01 0.01 -0.04 2.99 2.08 1plsA10 LYS 39 HE3 -0.44 -0.02 -0.00 -0.04 2.99 2.48 1plsA10 SER 40 H -0.37 -0.08 -0.88 -0.55 8.46 6.58 1plsA10 SER 40 HA -1.07 0.10 0.39 -0.75 4.49 3.15 1plsA10 SER 40 HB2 -0.27 0.01 0.10 -0.04 3.95 3.75 1plsA10 SER 40 HB3 -0.37 0.05 0.07 -0.04 3.93 3.63 1plsA10 ASP 41 H -0.26 0.19 0.03 -0.55 8.40 7.82 1plsA10 ASP 41 HA -0.08 0.11 0.36 -0.75 4.63 4.27 1plsA10 ASP 41 HB2 0.08 -0.26 0.26 -0.04 2.71 2.75 1plsA10 ASP 41 HB3 0.17 0.05 0.06 -0.04 2.70 2.93 1plsA10 ASN 42 H -0.40 -0.09 -0.97 -0.55 8.53 6.53 1plsA10 ASN 42 HA -0.10 0.01 0.20 -0.75 4.76 4.11 1plsA10 ASN 42 HB2 -0.07 0.04 -0.24 -0.04 2.88 2.56 1plsA10 ASN 42 HB3 -0.02 0.10 0.32 -0.04 2.79 3.14 1plsA10 ASN 42 HD21 -0.07 -0.01 0.02 -0.04 7.03 6.93 1plsA10 ASN 42 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 1plsA10 SER 43 H 0.10 -0.06 -0.84 -0.55 8.46 7.11 1plsA10 SER 43 HA 0.10 0.24 0.82 -0.75 4.49 4.90 1plsA10 SER 43 HB2 0.04 0.02 -0.18 -0.04 3.95 3.79 1plsA10 SER 43 HB3 0.07 -0.07 0.08 -0.04 3.93 3.97 1plsA10 PRO 44 HA -0.17 -0.01 0.24 -0.51 4.44 3.99 1plsA10 PRO 44 HB2 -0.20 0.04 -0.10 -0.04 2.28 1.97 1plsA10 PRO 44 HB3 -0.52 0.01 -0.02 -0.04 2.02 1.44 1plsA10 PRO 44 HG2 -0.03 0.07 -0.04 -0.04 2.03 1.99 1plsA10 PRO 44 HG3 0.08 0.00 -0.10 -0.04 2.03 1.97 1plsA10 PRO 44 HD2 0.08 0.16 0.10 -0.04 3.68 3.98 1plsA10 PRO 44 HD3 0.29 0.15 -0.33 -0.04 3.65 3.72 1plsA10 LYS 45 H -0.04 0.47 0.48 -0.55 8.42 8.77 1plsA10 LYS 45 HA 0.04 0.15 0.70 -0.75 4.32 4.45 1plsA10 LYS 45 HB2 0.27 0.05 0.02 -0.04 1.87 2.16 1plsA10 LYS 45 HB3 0.10 -0.04 0.11 -0.04 1.79 1.92 1plsA10 LYS 45 HG2 0.15 -0.10 0.23 -0.04 1.46 1.71 1plsA10 LYS 45 HG3 0.14 0.02 -0.07 -0.04 1.46 1.51 1plsA10 LYS 45 HD2 0.07 -0.00 0.03 -0.04 1.69 1.74 1plsA10 LYS 45 HD3 0.09 0.19 -0.03 -0.04 1.68 1.89 1plsA10 LYS 45 HE2 0.12 -0.16 -0.01 -0.04 2.99 2.89 1plsA10 LYS 45 HE3 0.06 0.02 0.01 -0.04 2.99 3.04 1plsA10 GLY 46 H -0.50 0.22 0.13 -0.55 8.43 7.73 1plsA10 GLY 46 HA2 -0.11 0.10 0.48 -0.51 4.01 3.97 1plsA10 GLY 46 HA3 0.17 0.04 0.25 -0.51 4.01 3.96 1plsA10 MET 47 H -0.22 0.23 0.11 -0.55 8.47 8.04 1plsA10 MET 47 HA -0.60 0.23 1.11 -0.75 4.52 4.51 1plsA10 MET 47 HB2 -0.16 -0.04 0.08 -0.04 2.15 1.99 1plsA10 MET 47 HB3 -0.22 0.09 0.06 -0.04 2.03 1.92 1plsA10 MET 47 HG2 -0.39 -0.04 -0.09 -0.04 2.63 2.07 1plsA10 MET 47 HG3 -0.37 -0.21 -0.65 -0.04 2.56 1.30 1plsA10 MET 47 HE3 -0.10 -0.00 -0.12 -0.04 2.10 1.84 1plsA10 ILE 48 H -0.13 0.32 0.21 -0.55 8.25 8.10 1plsA10 ILE 48 HA 0.02 0.13 0.77 -0.75 4.18 4.35 1plsA10 ILE 48 HB 0.04 -0.02 0.06 -0.04 1.89 1.92 1plsA10 ILE 48 HG12 -0.00 -0.00 -0.10 -0.04 1.49 1.34 1plsA10 ILE 48 HG13 0.02 -0.07 -0.15 -0.04 1.21 0.97 1plsA10 ILE 48 HG23 0.08 0.03 -0.04 -0.04 0.93 0.95 1plsA10 ILE 48 HD13 0.13 0.00 -0.10 -0.04 0.88 0.88 1plsA10 PRO 49 HA -0.01 0.12 0.50 -0.51 4.44 4.54 1plsA10 PRO 49 HB2 0.01 -0.09 0.03 -0.04 2.28 2.19 1plsA10 PRO 49 HB3 0.00 0.12 0.11 -0.04 2.02 2.22 1plsA10 PRO 49 HG2 0.02 -0.12 0.14 -0.04 2.03 2.03 1plsA10 PRO 49 HG3 0.02 0.11 0.12 -0.04 2.03 2.24 1plsA10 PRO 49 HD2 0.05 -0.00 0.30 -0.04 3.68 3.99 1plsA10 PRO 49 HD3 0.02 0.34 0.33 -0.04 3.65 4.30 1plsA10 LEU 50 H 0.00 0.25 0.11 -0.55 8.37 8.18 1plsA10 LEU 50 HA 0.01 0.17 0.48 -0.75 4.35 4.25 1plsA10 LEU 50 HB2 0.01 -0.06 -0.20 -0.04 1.64 1.35 1plsA10 LEU 50 HB3 0.02 0.09 0.01 -0.04 1.64 1.72 1plsA10 LEU 50 HG 0.00 -0.01 -0.07 -0.04 1.64 1.52 1plsA10 LEU 50 HD13 0.00 -0.04 -0.18 -0.04 0.93 0.67 1plsA10 LEU 50 HD23 0.01 0.06 -0.28 -0.04 0.89 0.63 1plsA10 LYS 51 H 0.01 -0.04 -0.79 -0.55 8.42 7.05 1plsA10 LYS 51 HA 0.01 0.23 0.61 -0.75 4.32 4.42 1plsA10 LYS 51 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 1plsA10 LYS 51 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1plsA10 LYS 51 HG2 0.01 -0.12 -0.06 -0.04 1.46 1.25 1plsA10 LYS 51 HG3 0.01 0.04 -0.38 -0.04 1.46 1.09 1plsA10 LYS 51 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1plsA10 LYS 51 HD3 0.01 0.04 -0.06 -0.04 1.68 1.63 1plsA10 LYS 51 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1plsA10 LYS 51 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1plsA10 GLY 52 H 0.01 0.07 -0.30 -0.55 8.43 7.67 1plsA10 GLY 52 HA2 0.01 0.21 0.55 -0.51 4.01 4.27 1plsA10 GLY 52 HA3 0.01 -0.10 0.33 -0.51 4.01 3.74 1plsA10 SER 53 H 0.02 0.01 0.19 -0.55 8.46 8.14 1plsA10 SER 53 HA 0.03 -0.19 0.35 -0.75 4.49 3.93 1plsA10 SER 53 HB2 0.02 0.09 -0.05 -0.04 3.95 3.97 1plsA10 SER 53 HB3 0.05 -0.09 0.00 -0.04 3.93 3.85 1plsA10 THR 54 H 0.03 -0.06 0.08 -0.55 8.28 7.78 1plsA10 THR 54 HA 0.00 0.32 0.88 -0.75 4.39 4.83 1plsA10 THR 54 HB 0.01 0.01 0.11 -0.04 4.32 4.41 1plsA10 THR 54 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.97 1plsA10 LEU 55 H -0.01 0.25 0.19 -0.55 8.37 8.26 1plsA10 LEU 55 HA -0.01 0.14 0.89 -0.75 4.35 4.61 1plsA10 LEU 55 HB2 -0.10 0.05 -0.19 -0.04 1.64 1.36 1plsA10 LEU 55 HB3 -0.07 0.01 0.01 -0.04 1.64 1.55 1plsA10 LEU 55 HG -0.27 0.05 -0.07 -0.04 1.64 1.30 1plsA10 LEU 55 HD13 -0.09 -0.02 -0.39 -0.04 0.93 0.39 1plsA10 LEU 55 HD23 -0.61 -0.04 -0.06 -0.04 0.89 0.14 1plsA10 THR 56 H 0.10 0.13 0.13 -0.55 8.28 8.09 1plsA10 THR 56 HA 0.04 0.17 0.98 -0.75 4.39 4.83 1plsA10 THR 56 HB 0.12 -0.21 0.28 -0.04 4.32 4.46 1plsA10 THR 56 HG23 0.08 -0.02 -0.02 -0.04 1.22 1.22 1plsA10 SER 57 H 0.04 0.22 0.10 -0.55 8.46 8.28 1plsA10 SER 57 HA 0.09 -0.05 0.76 -0.75 4.49 4.53 1plsA10 SER 57 HB2 0.02 -0.07 -0.29 -0.04 3.95 3.58 1plsA10 SER 57 HB3 0.02 0.03 0.03 -0.04 3.93 3.98 1plsA10 PRO 58 HA 0.05 0.05 0.29 -0.51 4.44 4.32 1plsA10 PRO 58 HB2 0.00 -0.10 0.12 -0.04 2.28 2.25 1plsA10 PRO 58 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1plsA10 PRO 58 HG2 0.01 0.12 -0.02 -0.04 2.03 2.11 1plsA10 PRO 58 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1plsA10 PRO 58 HD2 0.02 0.11 0.27 -0.04 3.68 4.05 1plsA10 PRO 58 HD3 0.02 0.06 0.21 -0.04 3.65 3.90 1plsA10 CYS 59 H 0.03 0.07 0.09 -0.55 8.50 8.14 1plsA10 CYS 59 HA 0.12 0.16 0.53 -0.75 4.58 4.63 1plsA10 CYS 59 HB2 0.21 -0.09 0.02 -0.04 2.97 3.06 1plsA10 CYS 59 HB3 0.08 0.20 -0.21 -0.04 2.97 3.00 1plsA10 GLN 60 H 0.17 -0.01 0.03 -0.55 8.47 8.11 1plsA10 GLN 60 HA 0.06 0.35 0.80 -0.75 4.36 4.81 1plsA10 GLN 60 HB2 0.16 0.05 -0.01 -0.04 2.15 2.30 1plsA10 GLN 60 HB3 0.11 -0.07 0.13 -0.04 2.02 2.16 1plsA10 GLN 60 HG2 0.04 -0.05 0.09 -0.04 2.40 2.44 1plsA10 GLN 60 HG3 0.06 0.12 0.01 -0.04 2.39 2.54 1plsA10 GLN 60 HE21 0.04 0.03 -0.02 -0.04 6.97 6.98 1plsA10 GLN 60 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 1plsA10 ASP 61 H 0.03 0.20 0.05 -0.55 8.40 8.13 1plsA10 ASP 61 HA -0.03 0.18 0.45 -0.75 4.63 4.48 1plsA10 ASP 61 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 1plsA10 ASP 61 HB3 -0.07 0.07 0.16 -0.04 2.70 2.81 1plsA10 PHE 62 H 0.09 -0.08 -0.99 -0.55 8.34 6.81 1plsA10 PHE 62 HA -0.19 0.23 0.59 -0.75 4.62 4.49 1plsA10 PHE 62 HB2 -0.24 -0.05 -0.02 -0.04 3.15 2.80 1plsA10 PHE 62 HB3 -0.13 -0.18 0.05 -0.04 3.06 2.76 1plsA10 PHE 62 HD2 -0.73 -0.01 -0.30 -0.04 7.28 6.20 1plsA10 PHE 62 HE2 -0.37 0.01 -0.11 -0.04 7.38 6.87 1plsA10 PHE 62 HZ 0.26 0.06 -0.16 -0.04 7.32 7.44 1plsA10 GLY 63 H 0.04 -0.08 -0.00 -0.55 8.43 7.84 1plsA10 GLY 63 HA2 -0.26 0.29 0.74 -0.51 4.01 4.27 1plsA10 GLY 63 HA3 -0.33 -0.07 0.24 -0.51 4.01 3.33 1plsA10 LYS 64 H -0.06 -0.04 0.02 -0.55 8.42 7.79 1plsA10 LYS 64 HA -0.06 0.07 0.27 -0.75 4.32 3.85 1plsA10 LYS 64 HB2 -0.06 -0.01 -0.16 -0.04 1.87 1.60 1plsA10 LYS 64 HB3 -0.09 0.22 -0.26 -0.04 1.79 1.62 1plsA10 LYS 64 HG2 -0.07 -0.01 0.12 -0.04 1.46 1.47 1plsA10 LYS 64 HG3 -0.06 0.00 0.14 -0.04 1.46 1.51 1plsA10 LYS 64 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.57 1plsA10 LYS 64 HD3 -0.05 -0.00 -0.07 -0.04 1.68 1.52 1plsA10 LYS 64 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1plsA10 LYS 64 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1plsA10 ARG 65 H -0.17 -0.20 -0.73 -0.55 8.46 6.81 1plsA10 ARG 65 HA -0.21 0.25 0.54 -0.75 4.34 4.17 1plsA10 ARG 65 HB2 -0.28 -0.17 0.03 -0.04 1.90 1.44 1plsA10 ARG 65 HB3 -0.37 -0.04 0.14 -0.04 1.80 1.49 1plsA10 ARG 65 HG2 -0.20 0.35 -0.23 -0.04 1.67 1.55 1plsA10 ARG 65 HG3 -0.25 -0.03 -0.05 -0.04 1.67 1.30 1plsA10 ARG 65 HD2 -0.16 0.01 -0.02 -0.04 3.22 3.01 1plsA10 ARG 65 HD3 -0.15 0.09 -0.02 -0.04 3.22 3.10 1plsA10 MET 66 H -0.78 0.07 0.12 -0.55 8.47 7.33 1plsA10 MET 66 HA -0.20 0.29 0.87 -0.75 4.52 4.73 1plsA10 MET 66 HB2 -1.03 -0.03 0.03 -0.04 2.15 1.08 1plsA10 MET 66 HB3 -0.11 -0.03 0.09 -0.04 2.03 1.94 1plsA10 MET 66 HG2 -0.12 0.14 -0.02 -0.04 2.63 2.59 1plsA10 MET 66 HG3 -0.20 0.02 -0.19 -0.04 2.56 2.14 1plsA10 MET 66 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 1plsA10 PHE 67 H -0.55 -0.01 0.01 -0.55 8.34 7.24 1plsA10 PHE 67 HA 0.02 0.24 0.76 -0.75 4.62 4.88 1plsA10 PHE 67 HB2 -0.01 0.10 -0.09 -0.04 3.15 3.11 1plsA10 PHE 67 HB3 -0.00 -0.02 -0.23 -0.04 3.06 2.77 1plsA10 PHE 67 HD2 0.03 0.26 -0.33 -0.04 7.28 7.20 1plsA10 PHE 67 HE2 0.05 0.09 -0.01 -0.04 7.38 7.47 1plsA10 PHE 67 HZ 0.05 0.08 0.01 -0.04 7.32 7.42 1plsA10 VAL 68 H -0.04 0.15 -0.23 -0.55 8.24 7.57 1plsA10 VAL 68 HA -0.09 0.33 0.95 -0.75 4.13 4.56 1plsA10 VAL 68 HB -0.10 0.06 -0.17 -0.04 2.12 1.86 1plsA10 VAL 68 HG13 -0.13 -0.07 -0.02 -0.04 0.97 0.71 1plsA10 VAL 68 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.68 1plsA10 PHE 69 H -0.62 0.51 0.24 -0.55 8.34 7.92 1plsA10 PHE 69 HA -0.02 0.25 0.87 -0.75 4.62 4.97 1plsA10 PHE 69 HB2 -0.06 0.18 0.09 -0.04 3.15 3.31 1plsA10 PHE 69 HB3 -0.10 -0.10 -0.12 -0.04 3.06 2.70 1plsA10 PHE 69 HD2 -0.23 -0.05 -0.29 -0.04 7.28 6.66 1plsA10 PHE 69 HE2 -0.51 -0.03 -0.13 -0.04 7.38 6.68 1plsA10 PHE 69 HZ 0.31 -0.01 -0.14 -0.04 7.32 7.44 1plsA10 LYS 70 H 0.29 0.50 0.30 -0.55 8.42 8.96 1plsA10 LYS 70 HA -0.16 0.36 1.00 -0.75 4.32 4.77 1plsA10 LYS 70 HB2 0.21 -0.08 -0.10 -0.04 1.87 1.86 1plsA10 LYS 70 HB3 0.12 0.01 0.06 -0.04 1.79 1.94 1plsA10 LYS 70 HG2 -0.41 0.11 -0.21 -0.04 1.46 0.91 1plsA10 LYS 70 HG3 -0.39 -0.05 -0.13 -0.04 1.46 0.85 1plsA10 LYS 70 HD2 0.03 -0.02 -0.27 -0.04 1.69 1.39 1plsA10 LYS 70 HD3 -0.04 0.03 -0.34 -0.04 1.68 1.29 1plsA10 LYS 70 HE2 0.25 -0.10 -0.10 -0.04 2.99 3.00 1plsA10 LYS 70 HE3 0.11 0.04 -0.12 -0.04 2.99 2.98 1plsA10 ILE 71 H -0.01 0.45 0.31 -0.55 8.25 8.46 1plsA10 ILE 71 HA 0.07 0.32 0.83 -0.75 4.18 4.65 1plsA10 ILE 71 HB 0.25 -0.03 0.13 -0.04 1.89 2.21 1plsA10 ILE 71 HG12 0.02 0.28 0.08 -0.04 1.49 1.82 1plsA10 ILE 71 HG13 0.14 -0.17 -0.12 -0.04 1.21 1.02 1plsA10 ILE 71 HG23 0.11 -0.01 -0.08 -0.04 0.93 0.91 1plsA10 ILE 71 HD13 0.15 -0.01 -0.08 -0.04 0.88 0.89 1plsA10 THR 72 H 0.03 0.24 0.16 -0.55 8.28 8.16 1plsA10 THR 72 HA -0.02 0.54 0.78 -0.75 4.39 4.94 1plsA10 THR 72 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 1plsA10 THR 72 HG23 0.00 -0.03 -0.27 -0.04 1.22 0.88 1plsA10 THR 73 H 0.06 0.66 0.20 -0.55 8.28 8.64 1plsA10 THR 73 HA 0.05 -0.01 0.53 -0.75 4.39 4.21 1plsA10 THR 73 HB 0.05 0.09 0.21 -0.04 4.32 4.64 1plsA10 THR 73 HG23 0.11 0.03 0.23 -0.04 1.22 1.55 1plsA10 THR 74 H 0.02 0.01 0.47 -0.55 8.28 8.24 1plsA10 THR 74 HA 0.01 0.08 0.28 -0.75 4.39 4.01 1plsA10 THR 74 HB 0.01 0.03 0.07 -0.04 4.32 4.40 1plsA10 THR 74 HG23 0.02 -0.00 -0.39 -0.04 1.22 0.81 1plsA10 LYS 75 H 0.02 0.26 -0.59 -0.55 8.42 7.55 1plsA10 LYS 75 HA 0.01 -0.06 0.14 -0.75 4.32 3.66 1plsA10 LYS 75 HB2 0.01 -0.03 -0.50 -0.04 1.87 1.32 1plsA10 LYS 75 HB3 0.01 0.05 0.39 -0.04 1.79 2.21 1plsA10 LYS 75 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 1plsA10 LYS 75 HG3 0.02 -0.04 -0.05 -0.04 1.46 1.35 1plsA10 LYS 75 HD2 0.01 0.01 0.07 -0.04 1.69 1.74 1plsA10 LYS 75 HD3 0.02 -0.03 0.00 -0.04 1.68 1.62 1plsA10 LYS 75 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1plsA10 LYS 75 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1plsA10 GLN 76 H 0.01 -0.14 -0.47 -0.55 8.47 7.32 1plsA10 GLN 76 HA 0.01 0.22 0.83 -0.75 4.36 4.67 1plsA10 GLN 76 HB2 0.02 0.37 -0.08 -0.04 2.15 2.42 1plsA10 GLN 76 HB3 0.02 -0.16 0.14 -0.04 2.02 1.97 1plsA10 GLN 76 HG2 0.01 -0.06 0.01 -0.04 2.40 2.32 1plsA10 GLN 76 HG3 0.01 0.16 0.03 -0.04 2.39 2.55 1plsA10 GLN 76 HE21 0.01 0.17 -0.17 -0.04 6.97 6.94 1plsA10 GLN 76 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.55 1plsA10 GLN 77 H 0.01 0.12 0.17 -0.55 8.47 8.23 1plsA10 GLN 77 HA -0.06 0.18 0.75 -0.75 4.36 4.48 1plsA10 GLN 77 HB2 0.05 -0.05 0.20 -0.04 2.15 2.31 1plsA10 GLN 77 HB3 -0.07 0.03 -0.04 -0.04 2.02 1.90 1plsA10 GLN 77 HG2 -0.04 0.06 0.05 -0.04 2.40 2.43 1plsA10 GLN 77 HG3 -0.02 0.04 0.04 -0.04 2.39 2.42 1plsA10 GLN 77 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1plsA10 GLN 77 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 1plsA10 ASP 78 H -0.16 0.19 0.21 -0.55 8.40 8.09 1plsA10 ASP 78 HA -0.24 0.41 0.96 -0.75 4.63 5.01 1plsA10 ASP 78 HB2 -0.05 0.02 0.02 -0.04 2.71 2.66 1plsA10 ASP 78 HB3 -0.07 -0.01 0.07 -0.04 2.70 2.64 1plsA10 HIS 79 H -0.41 0.44 0.24 -0.55 8.41 8.13 1plsA10 HIS 79 HA -0.26 0.20 0.88 -0.75 4.63 4.69 1plsA10 HIS 79 HB2 -0.05 -0.09 0.08 -0.04 3.26 3.16 1plsA10 HIS 79 HB3 -0.14 0.02 -0.06 -0.04 3.20 2.98 1plsA10 HIS 79 HD2 0.03 -0.07 -0.26 -0.04 6.97 6.63 1plsA10 HIS 79 HE1 0.13 0.04 -0.06 -0.04 7.75 7.81 1plsA10 PHE 80 H -0.06 0.21 0.14 -0.55 8.34 8.08 1plsA10 PHE 80 HA -0.21 0.37 1.08 -0.75 4.62 5.11 1plsA10 PHE 80 HB2 -0.21 0.02 0.15 -0.04 3.15 3.07 1plsA10 PHE 80 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.98 1plsA10 PHE 80 HD2 -0.08 -0.01 0.01 -0.04 7.28 7.15 1plsA10 PHE 80 HE2 0.08 0.05 -0.08 -0.04 7.38 7.39 1plsA10 PHE 80 HZ 0.10 0.05 -0.06 -0.04 7.32 7.36 1plsA10 PHE 81 H -0.71 0.47 0.30 -0.55 8.34 7.85 1plsA10 PHE 81 HA -1.43 0.28 0.97 -0.75 4.62 3.69 1plsA10 PHE 81 HB2 -0.73 0.16 -0.27 -0.04 3.15 2.27 1plsA10 PHE 81 HB3 -0.66 -0.13 -0.33 -0.04 3.06 1.90 1plsA10 PHE 81 HD2 -0.36 0.13 -0.29 -0.04 7.28 6.72 1plsA10 PHE 81 HE2 -0.06 -0.02 -0.34 -0.04 7.38 6.92 1plsA10 PHE 81 HZ -0.39 -0.02 -0.14 -0.04 7.32 6.72 1plsA10 GLN 82 H 0.29 0.44 0.30 -0.55 8.47 8.95 1plsA10 GLN 82 HA -0.18 0.21 1.24 -0.75 4.36 4.87 1plsA10 GLN 82 HB2 0.15 0.04 -0.13 -0.04 2.15 2.18 1plsA10 GLN 82 HB3 0.29 -0.16 -0.07 -0.04 2.02 2.04 1plsA10 GLN 82 HG2 0.43 -0.07 0.20 -0.04 2.40 2.91 1plsA10 GLN 82 HG3 0.20 0.22 -0.12 -0.04 2.39 2.65 1plsA10 GLN 82 HE21 -0.06 -0.11 -0.13 -0.04 6.97 6.62 1plsA10 GLN 82 HE22 -0.22 0.03 -0.06 -0.04 7.69 7.40 1plsA10 ALA 83 H -0.00 0.28 0.14 -0.55 8.40 8.28 1plsA10 ALA 83 HA -0.15 0.13 0.62 -0.75 4.34 4.19 1plsA10 ALA 83 HB3 -0.13 -0.00 -0.05 -0.04 1.41 1.19 1plsA10 ALA 84 H -0.45 0.03 0.10 -0.55 8.40 7.54 1plsA10 ALA 84 HA -0.19 0.24 0.75 -0.75 4.34 4.38 1plsA10 ALA 84 HB3 -0.85 -0.01 0.12 -0.04 1.41 0.63 1plsA10 PHE 85 H -1.25 -0.01 0.16 -0.55 8.34 6.69 1plsA10 PHE 85 HA -1.13 0.31 0.80 -0.75 4.62 3.85 1plsA10 PHE 85 HB2 -0.29 -0.11 0.10 -0.04 3.15 2.81 1plsA10 PHE 85 HB3 -0.31 0.17 0.06 -0.04 3.06 2.94 1plsA10 PHE 85 HD2 -0.09 -0.04 -0.12 -0.04 7.28 7.00 1plsA10 PHE 85 HE2 0.00 0.08 0.01 -0.04 7.38 7.43 1plsA10 PHE 85 HZ 0.02 0.09 0.02 -0.04 7.32 7.42 1plsA10 LEU 86 H -0.64 0.24 0.12 -0.55 8.37 7.55 1plsA10 LEU 86 HA 0.21 0.15 0.38 -0.75 4.35 4.33 1plsA10 LEU 86 HB2 0.30 0.11 0.12 -0.04 1.64 2.13 1plsA10 LEU 86 HB3 0.06 -0.04 0.17 -0.04 1.64 1.79 1plsA10 LEU 86 HG 0.13 -0.03 -0.07 -0.04 1.64 1.63 1plsA10 LEU 86 HD13 0.12 0.03 0.01 -0.04 0.93 1.04 1plsA10 LEU 86 HD23 0.08 -0.05 -0.22 -0.04 0.89 0.65 1plsA10 GLU 87 H 0.15 0.10 -0.18 -0.55 8.60 8.13 1plsA10 GLU 87 HA 0.11 0.12 0.37 -0.75 4.29 4.13 1plsA10 GLU 87 HB2 0.13 0.05 0.10 -0.04 2.09 2.33 1plsA10 GLU 87 HB3 0.46 -0.10 0.09 -0.04 1.99 2.39 1plsA10 GLU 87 HG2 0.11 0.01 -0.07 -0.04 2.34 2.35 1plsA10 GLU 87 HG3 0.09 0.06 -0.01 -0.04 2.34 2.44 1plsA10 GLU 88 H 0.11 0.04 -0.12 -0.55 8.60 8.08 1plsA10 GLU 88 HA 0.14 0.12 0.40 -0.75 4.29 4.21 1plsA10 GLU 88 HB2 -0.62 0.01 0.19 -0.04 2.09 1.62 1plsA10 GLU 88 HB3 -0.37 -0.18 0.13 -0.04 1.99 1.53 1plsA10 GLU 88 HG2 0.22 0.01 0.10 -0.04 2.34 2.62 1plsA10 GLU 88 HG3 0.23 0.10 0.10 -0.04 2.34 2.73 1plsA10 ARG 89 H 0.04 0.36 -0.68 -0.55 8.46 7.63 1plsA10 ARG 89 HA 0.13 0.02 0.51 -0.75 4.34 4.25 1plsA10 ARG 89 HB2 0.20 -0.08 0.04 -0.04 1.90 2.02 1plsA10 ARG 89 HB3 0.17 0.19 0.34 -0.04 1.80 2.45 1plsA10 ARG 89 HG2 0.15 -0.02 -0.33 -0.04 1.67 1.43 1plsA10 ARG 89 HG3 0.18 -0.15 -0.20 -0.04 1.67 1.46 1plsA10 ARG 89 HD2 0.14 -0.07 -0.15 -0.04 3.22 3.10 1plsA10 ARG 89 HD3 0.28 0.20 0.22 -0.04 3.22 3.88 1plsA10 ASP 90 H 0.11 0.57 0.18 -0.55 8.40 8.71 1plsA10 ASP 90 HA 0.04 0.02 0.39 -0.75 4.63 4.34 1plsA10 ASP 90 HB2 0.06 0.00 0.11 -0.04 2.71 2.85 1plsA10 ASP 90 HB3 0.06 0.06 0.06 -0.04 2.70 2.83 1plsA10 ALA 91 H 0.12 0.20 -0.86 -0.55 8.40 7.31 1plsA10 ALA 91 HA 0.00 0.11 0.54 -0.75 4.34 4.23 1plsA10 ALA 91 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 1plsA10 TRP 92 H 0.34 0.47 -0.09 -0.55 7.97 8.14 1plsA10 TRP 92 HA 0.01 0.07 0.51 -0.75 4.62 4.46 1plsA10 TRP 92 HB2 0.16 0.19 0.24 -0.04 3.23 3.78 1plsA10 TRP 92 HB3 0.36 -0.04 -0.05 -0.04 3.23 3.46 1plsA10 TRP 92 HD1 -0.02 0.18 0.15 -0.04 7.22 7.49 1plsA10 TRP 92 HE1 -0.15 -0.04 -0.06 -0.04 10.20 9.91 1plsA10 TRP 92 HE3 0.16 -0.04 -0.06 -0.04 7.59 7.61 1plsA10 TRP 92 HZ2 -0.34 -0.08 -0.24 -0.04 7.44 6.73 1plsA10 TRP 92 HZ3 -0.18 -0.08 -0.19 -0.04 7.13 6.64 1plsA10 TRP 92 HH2 -0.43 0.17 -0.02 -0.04 7.19 6.87 1plsA10 VAL 93 H 0.09 0.48 -0.19 -0.55 8.24 8.07 1plsA10 VAL 93 HA -0.41 0.04 0.39 -0.75 4.13 3.40 1plsA10 VAL 93 HB -0.27 -0.02 -0.06 -0.04 2.12 1.74 1plsA10 VAL 93 HG13 -0.08 -0.04 -0.12 -0.04 0.97 0.69 1plsA10 VAL 93 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.80 1plsA10 ARG 94 H -0.04 0.34 -0.40 -0.55 8.46 7.82 1plsA10 ARG 94 HA -0.06 0.07 0.45 -0.75 4.34 4.05 1plsA10 ARG 94 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.85 1plsA10 ARG 94 HB3 -0.03 0.05 0.11 -0.04 1.80 1.88 1plsA10 ARG 94 HG2 -0.03 0.22 0.27 -0.04 1.67 2.10 1plsA10 ARG 94 HG3 -0.07 0.11 -0.10 -0.04 1.67 1.57 1plsA10 ARG 94 HD2 -0.05 -0.03 -0.13 -0.04 3.22 2.97 1plsA10 ARG 94 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1plsA10 ASP 95 H -0.08 0.20 -0.58 -0.55 8.40 7.39 1plsA10 ASP 95 HA -0.11 0.10 0.52 -0.75 4.63 4.39 1plsA10 ASP 95 HB2 -0.26 0.24 0.14 -0.04 2.71 2.78 1plsA10 ASP 95 HB3 -0.26 -0.04 0.16 -0.04 2.70 2.51 1plsA10 ILE 96 H -0.05 0.50 0.01 -0.55 8.25 8.16 1plsA10 ILE 96 HA -0.02 0.04 0.36 -0.75 4.18 3.80 1plsA10 ILE 96 HB 0.03 0.13 0.10 -0.04 1.89 2.11 1plsA10 ILE 96 HG12 0.09 -0.02 -0.03 -0.04 1.49 1.50 1plsA10 ILE 96 HG13 0.06 -0.04 0.00 -0.04 1.21 1.19 1plsA10 ILE 96 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.69 1plsA10 ILE 96 HD13 0.40 -0.00 -0.08 -0.04 0.88 1.16 1plsA10 ASN 97 H -0.08 0.28 -0.48 -0.55 8.53 7.71 1plsA10 ASN 97 HA -0.04 0.08 0.39 -0.75 4.76 4.44 1plsA10 ASN 97 HB2 -0.10 0.21 0.11 -0.04 2.88 3.06 1plsA10 ASN 97 HB3 -0.06 -0.00 -0.03 -0.04 2.79 2.66 1plsA10 ASN 97 HD21 -0.05 -0.01 -0.07 -0.04 7.03 6.87 1plsA10 ASN 97 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.62 1plsA10 LYS 98 H -0.06 0.27 -0.54 -0.55 8.42 7.53 1plsA10 LYS 98 HA -0.03 0.02 0.44 -0.75 4.32 4.00 1plsA10 LYS 98 HB2 -0.05 0.18 0.21 -0.04 1.87 2.16 1plsA10 LYS 98 HB3 -0.06 -0.01 0.24 -0.04 1.79 1.92 1plsA10 LYS 98 HG2 -0.03 -0.04 -0.10 -0.04 1.46 1.25 1plsA10 LYS 98 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.34 1plsA10 LYS 98 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 1plsA10 LYS 98 HD3 -0.04 -0.03 -0.12 -0.04 1.68 1.46 1plsA10 LYS 98 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1plsA10 LYS 98 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1plsA10 ALA 99 H -0.05 0.55 -0.02 -0.55 8.40 8.34 1plsA10 ALA 99 HA -0.02 0.00 0.35 -0.75 4.34 3.92 1plsA10 ALA 99 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1plsA10 ILE 100 H -0.02 0.35 -0.49 -0.55 8.25 7.54 1plsA10 ILE 100 HA 0.00 0.05 0.44 -0.75 4.18 3.91 1plsA10 ILE 100 HB -0.02 0.07 0.14 -0.04 1.89 2.04 1plsA10 ILE 100 HG12 0.01 -0.15 -0.04 -0.04 1.49 1.27 1plsA10 ILE 100 HG13 -0.00 -0.01 0.03 -0.04 1.21 1.19 1plsA10 ILE 100 HG23 -0.00 0.03 -0.17 -0.04 0.93 0.75 1plsA10 ILE 100 HD13 -0.00 0.02 -0.16 -0.04 0.88 0.70 1plsA10 LYS 101 H -0.02 0.54 -0.13 -0.55 8.42 8.26 1plsA10 LYS 101 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 1plsA10 LYS 101 HB2 -0.02 0.22 0.23 -0.04 1.87 2.25 1plsA10 LYS 101 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.70 1plsA10 LYS 101 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.47 1plsA10 LYS 101 HG3 -0.01 0.01 0.06 -0.04 1.46 1.47 1plsA10 LYS 101 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 1plsA10 LYS 101 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1plsA10 LYS 101 HE2 -0.01 0.04 0.03 -0.04 2.99 3.00 1plsA10 LYS 101 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1plsA10 CYS 102 H -0.01 0.32 -0.91 -0.55 8.50 7.34 1plsA10 CYS 102 HA -0.01 0.07 0.65 -0.75 4.58 4.54 1plsA10 CYS 102 HB2 -0.02 0.10 0.07 -0.04 2.97 3.08 1plsA10 CYS 102 HB3 -0.01 0.02 0.01 -0.04 2.97 2.94 1plsA10 ILE 103 H 0.00 0.51 0.10 -0.55 8.25 8.31 1plsA10 ILE 103 HA 0.04 0.06 0.63 -0.75 4.18 4.16 1plsA10 ILE 103 HB 0.02 0.22 0.33 -0.04 1.89 2.41 1plsA10 ILE 103 HG12 0.03 0.07 0.15 -0.04 1.49 1.70 1plsA10 ILE 103 HG13 0.04 -0.16 0.06 -0.04 1.21 1.11 1plsA10 ILE 103 HG23 0.04 -0.07 -0.15 -0.04 0.93 0.71 1plsA10 ILE 103 HD13 0.11 -0.07 0.11 -0.04 0.88 0.99 1plsA10 GLU 104 H 0.01 0.50 -0.06 -0.55 8.60 8.49 1plsA10 GLU 104 HA 0.01 0.05 0.46 -0.75 4.29 4.05 1plsA10 GLU 104 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 1plsA10 GLU 104 HB3 -0.00 -0.08 0.13 -0.04 1.99 2.01 1plsA10 GLU 104 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 1plsA10 GLU 104 HG3 0.00 0.30 0.02 -0.04 2.34 2.62 1plsA10 GLY 105 H 0.00 0.16 -1.05 -0.55 8.43 7.00 1plsA10 GLY 105 HA2 -0.03 0.11 0.76 -0.51 4.01 4.34 1plsA10 GLY 105 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1plsA10 LEU 106 H 0.01 0.27 -0.27 -0.55 8.37 7.83 1plsA10 LEU 106 HA 0.04 0.07 0.76 -0.75 4.35 4.47 1plsA10 LEU 106 HB2 0.01 0.10 0.38 -0.04 1.64 2.09 1plsA10 LEU 106 HB3 -0.05 -0.05 0.27 -0.04 1.64 1.77 1plsA10 LEU 106 HG -0.02 0.07 0.03 -0.04 1.64 1.68 1plsA10 LEU 106 HD13 -0.10 -0.04 -0.03 -0.04 0.93 0.72 1plsA10 LEU 106 HD23 -0.06 -0.01 0.03 -0.04 0.89 0.81 1plsA10 GLU 107 H -0.12 0.26 -0.52 -0.55 8.60 7.67 1plsA10 GLU 107 HA -0.02 0.04 0.27 -0.75 4.29 3.83 1plsA10 GLU 107 HB2 -0.40 0.00 0.14 -0.04 2.09 1.79 1plsA10 GLU 107 HB3 -0.19 -0.05 0.05 -0.04 1.99 1.76 1plsA10 GLU 107 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.26 1plsA10 GLU 107 HG3 -0.11 0.06 -0.02 -0.04 2.34 2.24 1plsA10 HIS 108 H -0.68 0.05 0.01 -0.55 8.41 7.24 1plsA10 HIS 108 HA -0.02 -0.12 0.33 -0.75 4.63 4.07 1plsA10 HIS 108 HB2 -0.14 -0.04 -0.08 -0.04 3.26 2.97 1plsA10 HIS 108 HB3 -0.10 -0.00 0.08 -0.04 3.20 3.14 1plsA10 HIS 108 HD2 -0.10 -0.01 0.02 -0.04 6.97 6.83 1plsA10 HIS 108 HE1 -0.07 0.10 0.05 -0.04 7.75 7.79 1plsA10 HIS 109 H 0.12 -0.24 0.20 -0.55 8.41 7.95 1plsA10 HIS 109 HA 0.02 0.28 0.92 -0.75 4.63 5.09 1plsA10 HIS 109 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 1plsA10 HIS 109 HB3 -0.04 0.06 0.01 -0.04 3.20 3.18 1plsA10 HIS 109 HD2 0.03 -0.07 0.02 -0.04 6.97 6.90 1plsA10 HIS 109 HE1 0.02 0.02 0.05 -0.04 7.75 7.80 1plsA10 HIS 110 H 0.06 -0.08 0.16 -0.55 8.41 8.00 1plsA10 HIS 110 HA 0.00 0.26 0.79 -0.75 4.63 4.93 1plsA10 HIS 110 HB2 -0.20 0.08 -0.12 -0.04 3.26 2.98 1plsA10 HIS 110 HB3 -0.36 -0.09 0.06 -0.04 3.20 2.76 1plsA10 HIS 110 HD2 0.04 0.05 0.04 -0.04 6.97 7.05 1plsA10 HIS 110 HE1 0.06 -0.01 0.03 -0.04 7.75 7.78 1plsA10 HIS 111 H 0.01 0.03 -0.02 -0.55 8.41 7.89 1plsA10 HIS 111 HA 0.02 0.02 0.29 -0.75 4.63 4.21 1plsA10 HIS 111 HB2 -0.11 0.02 -0.54 -0.04 3.26 2.59 1plsA10 HIS 111 HB3 0.04 0.04 0.34 -0.04 3.20 3.57 1plsA10 HIS 111 HD2 0.01 -0.00 0.05 -0.04 6.97 6.99 1plsA10 HIS 111 HE1 -0.04 0.00 -0.01 -0.04 7.75 7.66 1plsA10 HIS 112 H 0.14 -0.15 -0.19 -0.55 8.41 7.66 1plsA10 HIS 112 HA 0.11 0.08 0.38 -0.75 4.63 4.46 1plsA10 HIS 112 HB2 0.16 0.33 -0.11 -0.04 3.26 3.60 1plsA10 HIS 112 HB3 0.25 -0.15 -0.08 -0.04 3.20 3.18 1plsA10 HIS 112 HD2 0.09 0.04 0.04 -0.04 6.97 7.10 1plsA10 HIS 112 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1plsA10 HIS 113 H 0.08 0.21 -0.05 -0.55 8.41 8.11 1plsA10 HIS 113 HA 0.16 0.31 0.74 -0.75 4.63 5.09 1plsA10 HIS 113 HB2 0.06 0.07 0.06 -0.04 3.26 3.41 1plsA10 HIS 113 HB3 0.15 0.03 -0.06 -0.04 3.20 3.28 1plsA10 HIS 113 HD2 -0.02 0.05 0.02 -0.04 6.97 6.97 1plsA10 HIS 113 HE1 -0.17 0.05 -0.00 -0.04 7.75 7.58