============================================================================= 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 7.882 8.753 7.924 -99.200 -91.000 PHE 18 1.000 17.103 2.814 -14.484 -99.200 -91.000 TRP 21 1.040 14.417 -0.898 -1.561 -99.200 -91.000 TRP6 21 1.020 13.174 -1.322 0.442 -99.200 -91.000 TRP 25 1.040 2.021 11.110 2.711 -99.200 -91.000 TRP6 25 1.020 2.711 11.236 5.002 -99.200 -91.000 PHE 35 1.000 3.018 4.147 -4.199 -99.200 -91.000 TYR 36 0.840 -0.202 11.096 -3.509 -99.200 -91.000 PHE 62 1.000 15.822 -4.674 -2.184 -99.200 -91.000 PHE 67 1.000 10.199 -4.757 11.966 -99.200 -91.000 PHE 69 1.000 3.754 -4.118 2.328 -99.200 -91.000 HIS 79 0.900 4.558 -2.341 -7.076 -99.200 -91.000 PHE 80 1.000 10.915 -4.956 -4.397 -99.200 -91.000 PHE 81 1.000 4.734 0.058 3.337 -99.200 -91.000 PHE 85 1.000 8.613 2.690 15.101 -99.200 -91.000 TRP 92 1.040 1.946 2.163 6.640 -99.200 -91.000 TRP6 92 1.020 0.843 2.882 4.636 -99.200 -91.000 HIS 108 0.900 -24.289 0.329 -3.380 -99.200 -91.000 HIS 109 0.900 -27.720 -4.527 -7.229 -99.200 -91.000 HIS 110 0.900 -22.491 -11.366 -2.146 -99.200 -91.000 HIS 111 0.900 -23.338 -14.011 -9.311 -99.200 -91.000 HIS 112 0.900 -29.090 -17.552 -6.319 -99.200 -91.000 HIS 113 0.900 -31.356 -11.903 -9.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA12 MET 1 HA 0.02 -0.05 0.19 -0.75 4.52 3.92 1plsA12 MET 1 HB2 0.02 -0.08 0.07 -0.04 2.15 2.12 1plsA12 MET 1 HB3 0.02 -0.02 -0.02 -0.04 2.03 1.97 1plsA12 MET 1 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 1plsA12 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.58 1plsA12 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 1plsA12 GLU 2 H 0.04 0.10 0.11 -0.55 8.60 8.30 1plsA12 GLU 2 HA 0.04 0.11 0.75 -0.75 4.29 4.43 1plsA12 GLU 2 HB2 0.07 0.05 0.04 -0.04 2.09 2.21 1plsA12 GLU 2 HB3 0.07 -0.05 0.11 -0.04 1.99 2.08 1plsA12 GLU 2 HG2 0.04 -0.02 0.07 -0.04 2.34 2.39 1plsA12 GLU 2 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 1plsA12 PRO 3 HA 0.02 0.10 0.27 -0.51 4.44 4.32 1plsA12 PRO 3 HB2 0.04 -0.04 -0.04 -0.04 2.28 2.19 1plsA12 PRO 3 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 1plsA12 PRO 3 HG2 0.04 0.01 0.06 -0.04 2.03 2.10 1plsA12 PRO 3 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1plsA12 PRO 3 HD2 0.06 0.07 0.17 -0.04 3.68 3.93 1plsA12 PRO 3 HD3 0.04 0.21 0.25 -0.04 3.65 4.11 1plsA12 LYS 4 H 0.02 0.10 0.02 -0.55 8.42 8.00 1plsA12 LYS 4 HA 0.03 0.26 0.86 -0.75 4.32 4.71 1plsA12 LYS 4 HB2 0.00 0.05 0.05 -0.04 1.87 1.94 1plsA12 LYS 4 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 1plsA12 LYS 4 HG2 0.00 -0.10 0.13 -0.04 1.46 1.45 1plsA12 LYS 4 HG3 -0.01 0.00 0.11 -0.04 1.46 1.53 1plsA12 LYS 4 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1plsA12 LYS 4 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 1plsA12 LYS 4 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1plsA12 LYS 4 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1plsA12 ARG 5 H 0.04 0.21 -0.23 -0.55 8.46 7.93 1plsA12 ARG 5 HA -0.00 -0.13 0.31 -0.75 4.34 3.76 1plsA12 ARG 5 HB2 0.03 0.02 -0.11 -0.04 1.90 1.79 1plsA12 ARG 5 HB3 0.00 0.05 -0.22 -0.04 1.80 1.59 1plsA12 ARG 5 HG2 0.07 0.04 -0.03 -0.04 1.67 1.70 1plsA12 ARG 5 HG3 0.06 -0.08 -0.06 -0.04 1.67 1.55 1plsA12 ARG 5 HD2 0.12 0.00 -0.05 -0.04 3.22 3.25 1plsA12 ARG 5 HD3 0.16 0.01 -0.01 -0.04 3.22 3.33 1plsA12 ILE 6 H -0.05 -0.07 0.33 -0.55 8.25 7.91 1plsA12 ILE 6 HA -0.08 0.05 0.41 -0.75 4.18 3.80 1plsA12 ILE 6 HB -0.15 0.07 0.05 -0.04 1.89 1.82 1plsA12 ILE 6 HG12 -0.06 -0.21 0.21 -0.04 1.49 1.39 1plsA12 ILE 6 HG13 -0.07 0.01 -0.05 -0.04 1.21 1.06 1plsA12 ILE 6 HG23 -0.12 -0.01 -0.01 -0.04 0.93 0.74 1plsA12 ILE 6 HD13 -0.05 0.04 0.11 -0.04 0.88 0.94 1plsA12 ARG 7 H -0.20 0.44 -0.10 -0.55 8.46 8.04 1plsA12 ARG 7 HA -0.33 0.21 0.81 -0.75 4.34 4.28 1plsA12 ARG 7 HB2 -0.63 0.02 -0.19 -0.04 1.90 1.06 1plsA12 ARG 7 HB3 -1.22 -0.15 -0.04 -0.04 1.80 0.35 1plsA12 ARG 7 HG2 -2.48 -0.08 -0.10 -0.04 1.67 -1.03 1plsA12 ARG 7 HG3 -0.82 -0.12 0.06 -0.04 1.67 0.74 1plsA12 ARG 7 HD2 -0.54 0.03 -0.04 -0.04 3.22 2.62 1plsA12 ARG 7 HD3 -0.66 -0.07 -0.10 -0.04 3.22 2.35 1plsA12 GLU 8 H -0.25 0.21 0.09 -0.55 8.60 8.11 1plsA12 GLU 8 HA 0.01 0.31 0.87 -0.75 4.29 4.72 1plsA12 GLU 8 HB2 0.18 0.01 -0.00 -0.04 2.09 2.23 1plsA12 GLU 8 HB3 0.07 0.06 -0.04 -0.04 1.99 2.03 1plsA12 GLU 8 HG2 0.07 -0.05 0.15 -0.04 2.34 2.48 1plsA12 GLU 8 HG3 0.22 0.01 -0.04 -0.04 2.34 2.49 1plsA12 GLY 9 H -0.32 0.53 0.26 -0.55 8.43 8.36 1plsA12 GLY 9 HA2 -0.51 0.15 0.59 -0.51 4.01 3.73 1plsA12 GLY 9 HA3 0.03 -0.07 0.37 -0.51 4.01 3.83 1plsA12 TYR 10 H -0.23 0.12 0.06 -0.55 8.29 7.69 1plsA12 TYR 10 HA -0.21 0.39 1.01 -0.75 4.56 4.99 1plsA12 TYR 10 HB2 0.17 0.04 -0.03 -0.04 3.06 3.20 1plsA12 TYR 10 HB3 0.63 -0.01 -0.19 -0.04 2.98 3.37 1plsA12 TYR 10 HD2 0.10 -0.04 0.02 -0.04 7.15 7.19 1plsA12 TYR 10 HE2 0.07 0.01 0.04 -0.04 6.85 6.94 1plsA12 LEU 11 H -0.56 0.25 0.13 -0.55 8.37 7.65 1plsA12 LEU 11 HA -0.61 0.20 1.02 -0.75 4.35 4.21 1plsA12 LEU 11 HB2 -1.71 0.01 -0.19 -0.04 1.64 -0.29 1plsA12 LEU 11 HB3 -1.19 0.29 -0.17 -0.04 1.64 0.53 1plsA12 LEU 11 HG -1.20 -0.07 -0.20 -0.04 1.64 0.13 1plsA12 LEU 11 HD13 -0.64 0.02 -0.42 -0.04 0.93 -0.15 1plsA12 LEU 11 HD23 -1.67 0.01 -0.17 -0.04 0.89 -0.99 1plsA12 VAL 12 H -0.49 0.43 0.28 -0.55 8.24 7.91 1plsA12 VAL 12 HA -0.34 0.24 0.70 -0.75 4.13 3.98 1plsA12 VAL 12 HB -0.08 -0.01 -0.23 -0.04 2.12 1.75 1plsA12 VAL 12 HG13 0.06 -0.01 0.11 -0.04 0.97 1.09 1plsA12 VAL 12 HG23 -0.32 0.05 -0.38 -0.04 0.95 0.26 1plsA12 LYS 13 H -0.49 0.48 0.19 -0.55 8.42 8.05 1plsA12 LYS 13 HA -0.76 0.31 1.00 -0.75 4.32 4.12 1plsA12 LYS 13 HB2 -0.65 0.01 -0.04 -0.04 1.87 1.15 1plsA12 LYS 13 HB3 -0.53 -0.01 -0.12 -0.04 1.79 1.09 1plsA12 LYS 13 HG2 -0.49 0.23 0.25 -0.04 1.46 1.41 1plsA12 LYS 13 HG3 -0.59 -0.10 -0.18 -0.04 1.46 0.54 1plsA12 LYS 13 HD2 -0.87 -0.04 -0.15 -0.04 1.69 0.59 1plsA12 LYS 13 HD3 -0.32 0.05 -0.09 -0.04 1.68 1.28 1plsA12 LYS 13 HE2 -0.07 -0.05 -0.20 -0.04 2.99 2.63 1plsA12 LYS 13 HE3 -0.16 0.08 -0.48 -0.04 2.99 2.39 1plsA12 LYS 14 H -0.69 0.26 0.21 -0.55 8.42 7.64 1plsA12 LYS 14 HA -0.50 0.12 0.84 -0.75 4.32 4.03 1plsA12 LYS 14 HB2 -1.79 0.09 0.13 -0.04 1.87 0.26 1plsA12 LYS 14 HB3 -0.80 -0.14 0.17 -0.04 1.79 0.98 1plsA12 LYS 14 HG2 -0.34 -0.03 -0.29 -0.04 1.46 0.76 1plsA12 LYS 14 HG3 -0.28 -0.03 0.14 -0.04 1.46 1.25 1plsA12 LYS 14 HD2 -0.36 0.07 -0.10 -0.04 1.69 1.26 1plsA12 LYS 14 HD3 -2.15 -0.09 -0.08 -0.04 1.68 -0.68 1plsA12 LYS 14 HE2 -0.11 -0.18 -0.06 -0.04 2.99 2.60 1plsA12 LYS 14 HE3 -0.05 0.04 -0.14 -0.04 2.99 2.80 1plsA12 GLY 15 H -0.09 0.10 0.19 -0.55 8.43 8.08 1plsA12 GLY 15 HA2 0.06 0.01 0.24 -0.51 4.01 3.81 1plsA12 GLY 15 HA3 0.12 0.20 0.81 -0.51 4.01 4.63 1plsA12 SER 16 H -0.02 -0.04 0.05 -0.55 8.46 7.90 1plsA12 SER 16 HA 0.09 0.16 0.52 -0.75 4.49 4.51 1plsA12 SER 16 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 1plsA12 SER 16 HB3 0.03 0.07 0.06 -0.04 3.93 4.05 1plsA12 VAL 17 H 0.04 0.08 0.10 -0.55 8.24 7.91 1plsA12 VAL 17 HA 0.12 0.14 0.80 -0.75 4.13 4.44 1plsA12 VAL 17 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1plsA12 VAL 17 HG13 0.00 -0.02 0.11 -0.04 0.97 1.03 1plsA12 VAL 17 HG23 -0.15 0.00 -0.08 -0.04 0.95 0.68 1plsA12 PHE 18 H 0.41 0.19 0.07 -0.55 8.34 8.45 1plsA12 PHE 18 HA 0.02 0.03 0.29 -0.75 4.62 4.21 1plsA12 PHE 18 HB2 0.02 0.17 -0.44 -0.04 3.15 2.86 1plsA12 PHE 18 HB3 0.02 -0.05 0.05 -0.04 3.06 3.05 1plsA12 PHE 18 HD2 0.02 -0.01 0.02 -0.04 7.28 7.27 1plsA12 PHE 18 HE2 0.02 0.01 0.00 -0.04 7.38 7.37 1plsA12 PHE 18 HZ 0.01 0.00 -0.00 -0.04 7.32 7.30 1plsA12 ASN 19 H 0.07 0.11 0.06 -0.55 8.53 8.23 1plsA12 ASN 19 HA 0.02 0.07 0.55 -0.75 4.76 4.64 1plsA12 ASN 19 HB2 0.03 0.02 0.06 -0.04 2.88 2.96 1plsA12 ASN 19 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 1plsA12 ASN 19 HD21 0.07 0.01 0.04 -0.04 7.03 7.10 1plsA12 ASN 19 HD22 0.05 -0.00 0.06 -0.04 7.74 7.80 1plsA12 THR 20 H 0.04 0.23 0.12 -0.55 8.28 8.12 1plsA12 THR 20 HA 0.19 0.20 0.80 -0.75 4.39 4.83 1plsA12 THR 20 HB 0.10 -0.13 0.12 -0.04 4.32 4.36 1plsA12 THR 20 HG23 0.12 0.07 -0.19 -0.04 1.22 1.18 1plsA12 TRP 21 H 0.21 0.22 0.07 -0.55 7.97 7.93 1plsA12 TRP 21 HA -0.11 0.10 0.63 -0.75 4.62 4.49 1plsA12 TRP 21 HB2 0.04 -0.02 -0.06 -0.04 3.23 3.14 1plsA12 TRP 21 HB3 -0.02 0.00 -0.08 -0.04 3.23 3.09 1plsA12 TRP 21 HD1 -0.18 0.04 -0.49 -0.04 7.22 6.55 1plsA12 TRP 21 HE1 -2.20 -0.04 -0.09 -0.04 10.20 7.82 1plsA12 TRP 21 HE3 -0.06 0.00 -0.15 -0.04 7.59 7.33 1plsA12 TRP 21 HZ2 -0.22 -0.06 -0.15 -0.04 7.44 6.97 1plsA12 TRP 21 HZ3 -0.11 -0.01 -0.07 -0.04 7.13 6.90 1plsA12 TRP 21 HH2 -0.04 -0.07 -0.22 -0.04 7.19 6.82 1plsA12 LYS 22 H -0.20 0.27 0.03 -0.55 8.42 7.97 1plsA12 LYS 22 HA 0.04 0.16 0.79 -0.75 4.32 4.56 1plsA12 LYS 22 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 1plsA12 LYS 22 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 1plsA12 LYS 22 HG2 0.05 0.32 -0.32 -0.04 1.46 1.47 1plsA12 LYS 22 HG3 0.01 -0.14 -0.39 -0.04 1.46 0.89 1plsA12 LYS 22 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1plsA12 LYS 22 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1plsA12 LYS 22 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1plsA12 LYS 22 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1plsA12 PRO 23 HA -0.14 -0.02 0.08 -0.51 4.44 3.86 1plsA12 PRO 23 HB2 0.07 0.03 -0.09 -0.04 2.28 2.26 1plsA12 PRO 23 HB3 0.05 0.05 -0.03 -0.04 2.02 2.04 1plsA12 PRO 23 HG2 0.06 0.04 0.06 -0.04 2.03 2.14 1plsA12 PRO 23 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1plsA12 PRO 23 HD2 0.03 0.12 0.21 -0.04 3.68 4.00 1plsA12 PRO 23 HD3 0.05 0.15 0.17 -0.04 3.65 3.99 1plsA12 MET 24 H -0.10 0.29 0.01 -0.55 8.47 8.13 1plsA12 MET 24 HA 0.10 0.07 0.57 -0.75 4.52 4.51 1plsA12 MET 24 HB2 0.06 0.27 0.33 -0.04 2.15 2.77 1plsA12 MET 24 HB3 -0.06 0.11 -0.04 -0.04 2.03 2.00 1plsA12 MET 24 HG2 -0.32 0.19 0.08 -0.04 2.63 2.54 1plsA12 MET 24 HG3 -0.24 -0.00 -0.31 -0.04 2.56 1.96 1plsA12 MET 24 HE3 -0.02 -0.00 -0.12 -0.04 2.10 1.92 1plsA12 TRP 25 H 0.30 0.20 0.07 -0.55 7.97 7.99 1plsA12 TRP 25 HA 0.06 0.20 0.85 -0.75 4.62 4.98 1plsA12 TRP 25 HB2 0.07 -0.13 -0.61 -0.04 3.23 2.52 1plsA12 TRP 25 HB3 0.05 -0.13 -0.40 -0.04 3.23 2.72 1plsA12 TRP 25 HD1 -0.11 -0.07 -0.12 -0.04 7.22 6.89 1plsA12 TRP 25 HE1 0.05 0.01 0.01 -0.04 10.20 10.23 1plsA12 TRP 25 HE3 0.14 -0.05 -0.19 -0.04 7.59 7.45 1plsA12 TRP 25 HZ2 0.10 0.04 -0.12 -0.04 7.44 7.42 1plsA12 TRP 25 HZ3 0.11 -0.05 -0.19 -0.04 7.13 6.96 1plsA12 TRP 25 HH2 0.13 0.01 -0.07 -0.04 7.19 7.22 1plsA12 VAL 26 H -0.91 0.49 0.23 -0.55 8.24 7.51 1plsA12 VAL 26 HA -0.01 0.02 0.81 -0.75 4.13 4.20 1plsA12 VAL 26 HB -0.13 0.17 -0.22 -0.04 2.12 1.90 1plsA12 VAL 26 HG13 -0.74 0.00 -0.15 -0.04 0.97 0.04 1plsA12 VAL 26 HG23 0.04 -0.00 -0.33 -0.04 0.95 0.61 1plsA12 VAL 27 H -0.01 0.50 0.10 -0.55 8.24 8.29 1plsA12 VAL 27 HA 0.11 0.29 1.17 -0.75 4.13 4.95 1plsA12 VAL 27 HB 0.05 -0.02 0.07 -0.04 2.12 2.18 1plsA12 VAL 27 HG13 0.13 0.00 -0.05 -0.04 0.97 1.01 1plsA12 VAL 27 HG23 -0.06 -0.04 0.25 -0.04 0.95 1.06 1plsA12 LEU 28 H 0.05 0.24 0.02 -0.55 8.37 8.13 1plsA12 LEU 28 HA 0.10 -0.05 0.68 -0.75 4.35 4.33 1plsA12 LEU 28 HB2 0.04 0.05 -0.01 -0.04 1.64 1.67 1plsA12 LEU 28 HB3 0.28 -0.02 -0.01 -0.04 1.64 1.86 1plsA12 LEU 28 HG -0.31 -0.14 0.16 -0.04 1.64 1.31 1plsA12 LEU 28 HD13 -0.13 0.02 -0.43 -0.04 0.93 0.35 1plsA12 LEU 28 HD23 -0.62 0.00 -0.18 -0.04 0.89 0.05 1plsA12 LEU 29 H 0.01 0.36 0.25 -0.55 8.37 8.45 1plsA12 LEU 29 HA -0.03 -0.03 1.01 -0.75 4.35 4.55 1plsA12 LEU 29 HB2 0.01 0.14 0.22 -0.04 1.64 1.97 1plsA12 LEU 29 HB3 0.00 -0.06 0.19 -0.04 1.64 1.73 1plsA12 LEU 29 HG 0.01 -0.04 -0.33 -0.04 1.64 1.24 1plsA12 LEU 29 HD13 0.03 0.01 0.30 -0.04 0.93 1.23 1plsA12 LEU 29 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1plsA12 GLU 30 H -0.02 0.19 0.20 -0.55 8.60 8.41 1plsA12 GLU 30 HA -0.03 0.11 0.42 -0.75 4.29 4.03 1plsA12 GLU 30 HB2 -0.02 0.11 0.08 -0.04 2.09 2.22 1plsA12 GLU 30 HB3 -0.03 0.01 0.12 -0.04 1.99 2.05 1plsA12 GLU 30 HG2 -0.02 0.00 0.12 -0.04 2.34 2.40 1plsA12 GLU 30 HG3 -0.01 -0.12 0.07 -0.04 2.34 2.24 1plsA12 ASP 31 H -0.00 -0.04 -0.34 -0.55 8.40 7.47 1plsA12 ASP 31 HA -0.00 0.28 0.82 -0.75 4.63 4.97 1plsA12 ASP 31 HB2 0.01 -0.08 0.06 -0.04 2.71 2.65 1plsA12 ASP 31 HB3 0.01 0.00 0.04 -0.04 2.70 2.71 1plsA12 GLY 32 H -0.00 0.19 -0.32 -0.55 8.43 7.74 1plsA12 GLY 32 HA2 -0.00 -0.15 0.46 -0.51 4.01 3.80 1plsA12 GLY 32 HA3 -0.00 0.16 0.63 -0.51 4.01 4.29 1plsA12 ILE 33 H 0.01 0.45 0.33 -0.55 8.25 8.48 1plsA12 ILE 33 HA 0.05 0.05 1.07 -0.75 4.18 4.60 1plsA12 ILE 33 HB 0.10 -0.01 0.21 -0.04 1.89 2.15 1plsA12 ILE 33 HG12 0.11 0.02 -0.01 -0.04 1.49 1.57 1plsA12 ILE 33 HG13 0.06 -0.08 0.01 -0.04 1.21 1.16 1plsA12 ILE 33 HG23 0.30 0.04 -0.29 -0.04 0.93 0.94 1plsA12 ILE 33 HD13 0.02 0.02 0.02 -0.04 0.88 0.90 1plsA12 GLU 34 H 0.01 0.44 0.28 -0.55 8.60 8.79 1plsA12 GLU 34 HA -0.25 0.13 0.99 -0.75 4.29 4.40 1plsA12 GLU 34 HB2 0.19 0.01 -0.02 -0.04 2.09 2.23 1plsA12 GLU 34 HB3 0.03 -0.02 -0.04 -0.04 1.99 1.92 1plsA12 GLU 34 HG2 0.02 0.10 0.34 -0.04 2.34 2.76 1plsA12 GLU 34 HG3 0.14 -0.03 0.02 -0.04 2.34 2.44 1plsA12 PHE 35 H -0.96 0.56 0.34 -0.55 8.34 7.73 1plsA12 PHE 35 HA -0.34 -0.01 1.07 -0.75 4.62 4.59 1plsA12 PHE 35 HB2 -0.10 0.42 0.19 -0.04 3.15 3.62 1plsA12 PHE 35 HB3 -0.09 -0.22 -0.02 -0.04 3.06 2.68 1plsA12 PHE 35 HD2 0.01 -0.06 -0.20 -0.04 7.28 6.99 1plsA12 PHE 35 HE2 -0.07 -0.05 -0.20 -0.04 7.38 7.02 1plsA12 PHE 35 HZ -0.13 0.00 -0.23 -0.04 7.32 6.92 1plsA12 TYR 36 H -0.01 0.25 0.02 -0.55 8.29 7.99 1plsA12 TYR 36 HA 0.19 0.05 0.97 -0.75 4.56 5.02 1plsA12 TYR 36 HB2 0.20 0.00 0.08 -0.04 3.06 3.31 1plsA12 TYR 36 HB3 0.11 0.06 0.06 -0.04 2.98 3.17 1plsA12 TYR 36 HD2 0.10 -0.00 -0.47 -0.04 7.15 6.74 1plsA12 TYR 36 HE2 0.06 0.02 -0.16 -0.04 6.85 6.73 1plsA12 LYS 37 H 0.31 0.01 0.20 -0.55 8.42 8.39 1plsA12 LYS 37 HA 0.17 0.23 0.97 -0.75 4.32 4.94 1plsA12 LYS 37 HB2 0.12 -0.00 0.19 -0.04 1.87 2.14 1plsA12 LYS 37 HB3 0.10 -0.00 0.07 -0.04 1.79 1.91 1plsA12 LYS 37 HG2 0.06 0.01 0.05 -0.04 1.46 1.54 1plsA12 LYS 37 HG3 0.09 0.10 0.13 -0.04 1.46 1.74 1plsA12 LYS 37 HD2 0.05 0.04 0.02 -0.04 1.69 1.76 1plsA12 LYS 37 HD3 0.08 -0.01 0.02 -0.04 1.68 1.73 1plsA12 LYS 37 HE2 0.04 -0.03 0.04 -0.04 2.99 3.00 1plsA12 LYS 37 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1plsA12 LYS 38 H 0.16 -0.07 0.16 -0.55 8.42 8.12 1plsA12 LYS 38 HA 0.04 0.29 0.78 -0.75 4.32 4.68 1plsA12 LYS 38 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 1plsA12 LYS 38 HB3 -0.12 -0.09 0.01 -0.04 1.79 1.54 1plsA12 LYS 38 HG2 -0.04 0.10 0.03 -0.04 1.46 1.51 1plsA12 LYS 38 HG3 -0.02 0.05 -0.03 -0.04 1.46 1.42 1plsA12 LYS 38 HD2 -0.08 0.06 -0.00 -0.04 1.69 1.63 1plsA12 LYS 38 HD3 -0.16 -0.10 0.04 -0.04 1.68 1.41 1plsA12 LYS 38 HE2 -0.13 0.02 0.03 -0.04 2.99 2.87 1plsA12 LYS 38 HE3 -0.08 0.04 0.00 -0.04 2.99 2.91 1plsA12 LYS 39 H -0.57 0.18 0.08 -0.55 8.42 7.56 1plsA12 LYS 39 HA -3.73 0.09 0.30 -0.75 4.32 0.23 1plsA12 LYS 39 HB2 -1.29 0.04 0.09 -0.04 1.87 0.66 1plsA12 LYS 39 HB3 -0.54 -0.05 0.09 -0.04 1.79 1.25 1plsA12 LYS 39 HG2 -0.22 0.01 -0.27 -0.04 1.46 0.93 1plsA12 LYS 39 HG3 -0.32 0.02 -0.03 -0.04 1.46 1.09 1plsA12 LYS 39 HD2 -0.20 -0.00 -0.03 -0.04 1.69 1.41 1plsA12 LYS 39 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.59 1plsA12 LYS 39 HE2 -0.73 -0.02 -0.00 -0.04 2.99 2.19 1plsA12 LYS 39 HE3 -0.36 -0.02 -0.00 -0.04 2.99 2.56 1plsA12 SER 40 H -0.17 0.01 -0.52 -0.55 8.46 7.23 1plsA12 SER 40 HA 0.42 0.15 0.55 -0.75 4.49 4.85 1plsA12 SER 40 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 1plsA12 SER 40 HB3 0.14 0.07 0.06 -0.04 3.93 4.16 1plsA12 ASP 41 H 0.27 0.23 -0.05 -0.55 8.40 8.30 1plsA12 ASP 41 HA 0.02 0.09 0.36 -0.75 4.63 4.34 1plsA12 ASP 41 HB2 0.13 -0.33 0.24 -0.04 2.71 2.71 1plsA12 ASP 41 HB3 0.04 0.11 -0.00 -0.04 2.70 2.81 1plsA12 ASN 42 H -0.08 -0.09 -0.99 -0.55 8.53 6.83 1plsA12 ASN 42 HA -0.10 0.01 0.23 -0.75 4.76 4.14 1plsA12 ASN 42 HB2 -0.04 0.06 -0.26 -0.04 2.88 2.60 1plsA12 ASN 42 HB3 -0.06 0.04 0.28 -0.04 2.79 3.01 1plsA12 ASN 42 HD21 -0.05 0.01 -0.08 -0.04 7.03 6.86 1plsA12 ASN 42 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.64 1plsA12 SER 43 H -0.12 0.13 -0.96 -0.55 8.46 6.96 1plsA12 SER 43 HA -0.16 0.24 0.86 -0.75 4.49 4.68 1plsA12 SER 43 HB2 -0.05 0.06 0.01 -0.04 3.95 3.92 1plsA12 SER 43 HB3 -0.06 0.03 -0.00 -0.04 3.93 3.85 1plsA12 PRO 44 HA -0.26 -0.06 0.23 -0.51 4.44 3.85 1plsA12 PRO 44 HB2 -0.07 0.04 -0.10 -0.04 2.28 2.12 1plsA12 PRO 44 HB3 0.07 0.00 -0.07 -0.04 2.02 1.99 1plsA12 PRO 44 HG2 -0.12 0.05 -0.00 -0.04 2.03 1.91 1plsA12 PRO 44 HG3 -0.45 0.02 -0.07 -0.04 2.03 1.49 1plsA12 PRO 44 HD2 -0.16 0.11 0.17 -0.04 3.68 3.76 1plsA12 PRO 44 HD3 -0.36 0.42 -0.06 -0.04 3.65 3.61 1plsA12 LYS 45 H 0.24 0.27 0.33 -0.55 8.42 8.72 1plsA12 LYS 45 HA 0.07 0.17 0.79 -0.75 4.32 4.59 1plsA12 LYS 45 HB2 0.13 -0.03 0.09 -0.04 1.87 2.02 1plsA12 LYS 45 HB3 0.26 -0.05 0.19 -0.04 1.79 2.16 1plsA12 LYS 45 HG2 0.21 -0.02 -0.06 -0.04 1.46 1.54 1plsA12 LYS 45 HG3 0.39 0.09 -0.38 -0.04 1.46 1.52 1plsA12 LYS 45 HD2 0.16 0.02 -0.05 -0.04 1.69 1.78 1plsA12 LYS 45 HD3 0.10 0.02 0.14 -0.04 1.68 1.90 1plsA12 LYS 45 HE2 0.09 0.00 -0.01 -0.04 2.99 3.04 1plsA12 LYS 45 HE3 0.08 -0.05 0.00 -0.04 2.99 2.99 1plsA12 GLY 46 H -0.09 0.17 0.17 -0.55 8.43 8.14 1plsA12 GLY 46 HA2 -0.09 0.01 0.36 -0.51 4.01 3.78 1plsA12 GLY 46 HA3 0.01 0.11 0.38 -0.51 4.01 4.01 1plsA12 MET 47 H -0.20 0.17 0.15 -0.55 8.47 8.04 1plsA12 MET 47 HA -0.69 0.23 1.13 -0.75 4.52 4.43 1plsA12 MET 47 HB2 -0.11 -0.00 -0.05 -0.04 2.15 1.94 1plsA12 MET 47 HB3 -0.13 -0.02 -0.05 -0.04 2.03 1.79 1plsA12 MET 47 HG2 -0.18 -0.05 -0.13 -0.04 2.63 2.24 1plsA12 MET 47 HG3 -0.14 -0.06 -0.28 -0.04 2.56 2.03 1plsA12 MET 47 HE3 -0.03 0.01 -0.10 -0.04 2.10 1.94 1plsA12 ILE 48 H -0.08 0.34 0.22 -0.55 8.25 8.17 1plsA12 ILE 48 HA -0.03 0.24 0.85 -0.75 4.18 4.48 1plsA12 ILE 48 HB 0.05 -0.12 0.11 -0.04 1.89 1.88 1plsA12 ILE 48 HG12 -0.09 0.17 -0.20 -0.04 1.49 1.33 1plsA12 ILE 48 HG13 0.16 -0.02 -0.52 -0.04 1.21 0.79 1plsA12 ILE 48 HG23 0.03 0.01 -0.12 -0.04 0.93 0.80 1plsA12 ILE 48 HD13 0.12 -0.02 -0.13 -0.04 0.88 0.81 1plsA12 PRO 49 HA -0.00 0.15 0.51 -0.51 4.44 4.59 1plsA12 PRO 49 HB2 0.01 0.01 0.17 -0.04 2.28 2.43 1plsA12 PRO 49 HB3 0.00 0.12 0.12 -0.04 2.02 2.23 1plsA12 PRO 49 HG2 0.02 -0.19 0.15 -0.04 2.03 1.97 1plsA12 PRO 49 HG3 0.02 0.15 0.08 -0.04 2.03 2.24 1plsA12 PRO 49 HD2 0.02 0.10 0.21 -0.04 3.68 3.96 1plsA12 PRO 49 HD3 0.00 0.23 0.11 -0.04 3.65 3.95 1plsA12 LEU 50 H 0.00 0.34 0.38 -0.55 8.37 8.55 1plsA12 LEU 50 HA -0.00 0.01 0.36 -0.75 4.35 3.96 1plsA12 LEU 50 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 1plsA12 LEU 50 HB3 -0.00 -0.14 0.12 -0.04 1.64 1.58 1plsA12 LEU 50 HG -0.02 0.06 -0.35 -0.04 1.64 1.30 1plsA12 LEU 50 HD13 -0.02 0.03 -0.31 -0.04 0.93 0.60 1plsA12 LEU 50 HD23 -0.01 0.04 -0.54 -0.04 0.89 0.35 1plsA12 LYS 51 H -0.00 -0.04 -0.65 -0.55 8.42 7.18 1plsA12 LYS 51 HA -0.00 0.13 0.28 -0.75 4.32 3.97 1plsA12 LYS 51 HB2 0.00 0.06 0.07 -0.04 1.87 1.96 1plsA12 LYS 51 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1plsA12 LYS 51 HG2 0.00 -0.04 -0.17 -0.04 1.46 1.22 1plsA12 LYS 51 HG3 0.00 0.04 -0.17 -0.04 1.46 1.29 1plsA12 LYS 51 HD2 0.00 0.05 0.01 -0.04 1.69 1.72 1plsA12 LYS 51 HD3 0.00 -0.16 0.02 -0.04 1.68 1.51 1plsA12 LYS 51 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1plsA12 LYS 51 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1plsA12 GLY 52 H 0.00 0.19 -0.58 -0.55 8.43 7.50 1plsA12 GLY 52 HA2 -0.00 0.17 0.45 -0.51 4.01 4.12 1plsA12 GLY 52 HA3 0.00 -0.05 0.34 -0.51 4.01 3.79 1plsA12 SER 53 H -0.00 0.11 0.05 -0.55 8.46 8.06 1plsA12 SER 53 HA 0.02 0.06 0.45 -0.75 4.49 4.26 1plsA12 SER 53 HB2 0.02 -0.10 -0.14 -0.04 3.95 3.69 1plsA12 SER 53 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1plsA12 THR 54 H 0.02 -0.07 -0.02 -0.55 8.28 7.66 1plsA12 THR 54 HA -0.02 0.25 0.87 -0.75 4.39 4.74 1plsA12 THR 54 HB 0.01 0.00 -0.07 -0.04 4.32 4.22 1plsA12 THR 54 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.19 1plsA12 LEU 55 H -0.03 0.23 0.15 -0.55 8.37 8.18 1plsA12 LEU 55 HA -0.05 0.12 0.90 -0.75 4.35 4.57 1plsA12 LEU 55 HB2 -0.15 -0.01 -0.13 -0.04 1.64 1.31 1plsA12 LEU 55 HB3 -0.09 0.02 -0.02 -0.04 1.64 1.51 1plsA12 LEU 55 HG -0.32 0.11 -0.04 -0.04 1.64 1.35 1plsA12 LEU 55 HD13 -0.08 0.01 -0.32 -0.04 0.93 0.50 1plsA12 LEU 55 HD23 -0.70 -0.04 -0.04 -0.04 0.89 0.07 1plsA12 THR 56 H 0.08 0.07 0.10 -0.55 8.28 7.99 1plsA12 THR 56 HA 0.04 0.15 0.92 -0.75 4.39 4.75 1plsA12 THR 56 HB 0.11 -0.16 0.28 -0.04 4.32 4.51 1plsA12 THR 56 HG23 0.06 -0.04 0.02 -0.04 1.22 1.22 1plsA12 SER 57 H 0.06 0.22 0.12 -0.55 8.46 8.31 1plsA12 SER 57 HA 0.13 -0.11 0.70 -0.75 4.49 4.47 1plsA12 SER 57 HB2 0.10 -0.01 -0.11 -0.04 3.95 3.89 1plsA12 SER 57 HB3 0.05 -0.00 -0.01 -0.04 3.93 3.93 1plsA12 PRO 58 HA 0.13 0.05 0.34 -0.51 4.44 4.45 1plsA12 PRO 58 HB2 0.09 -0.07 0.21 -0.04 2.28 2.47 1plsA12 PRO 58 HB3 0.08 0.01 0.14 -0.04 2.02 2.22 1plsA12 PRO 58 HG2 0.06 0.14 0.01 -0.04 2.03 2.20 1plsA12 PRO 58 HG3 0.05 0.03 0.09 -0.04 2.03 2.15 1plsA12 PRO 58 HD2 0.05 0.12 0.28 -0.04 3.68 4.09 1plsA12 PRO 58 HD3 0.06 0.07 0.22 -0.04 3.65 3.96 1plsA12 CYS 59 H 0.13 0.04 0.17 -0.55 8.50 8.29 1plsA12 CYS 59 HA 0.12 0.16 0.64 -0.75 4.58 4.75 1plsA12 CYS 59 HB2 0.16 -0.10 -0.02 -0.04 2.97 2.97 1plsA12 CYS 59 HB3 0.18 0.20 -0.09 -0.04 2.97 3.22 1plsA12 GLN 60 H 0.15 0.08 0.05 -0.55 8.47 8.20 1plsA12 GLN 60 HA 0.09 0.20 0.36 -0.75 4.36 4.26 1plsA12 GLN 60 HB2 0.17 0.05 0.11 -0.04 2.15 2.43 1plsA12 GLN 60 HB3 0.25 -0.11 0.09 -0.04 2.02 2.20 1plsA12 GLN 60 HG2 0.09 0.03 0.10 -0.04 2.40 2.58 1plsA12 GLN 60 HG3 0.08 0.08 0.02 -0.04 2.39 2.52 1plsA12 GLN 60 HE21 0.07 0.03 0.00 -0.04 6.97 7.03 1plsA12 GLN 60 HE22 0.09 0.04 -0.01 -0.04 7.69 7.77 1plsA12 ASP 61 H 0.12 0.19 0.07 -0.55 8.40 8.23 1plsA12 ASP 61 HA 0.05 0.19 0.45 -0.75 4.63 4.56 1plsA12 ASP 61 HB2 0.01 0.06 0.11 -0.04 2.71 2.84 1plsA12 ASP 61 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1plsA12 PHE 62 H 0.27 -0.08 -0.84 -0.55 8.34 7.15 1plsA12 PHE 62 HA -0.07 0.20 0.55 -0.75 4.62 4.55 1plsA12 PHE 62 HB2 0.10 -0.01 -0.05 -0.04 3.15 3.14 1plsA12 PHE 62 HB3 0.24 -0.07 -0.09 -0.04 3.06 3.09 1plsA12 PHE 62 HD2 -0.23 -0.01 -0.33 -0.04 7.28 6.66 1plsA12 PHE 62 HE2 -1.27 0.00 -0.10 -0.04 7.38 5.97 1plsA12 PHE 62 HZ -0.60 0.01 -0.14 -0.04 7.32 6.54 1plsA12 GLY 63 H 0.21 0.08 -0.34 -0.55 8.43 7.84 1plsA12 GLY 63 HA2 -0.04 0.21 0.73 -0.51 4.01 4.41 1plsA12 GLY 63 HA3 0.13 -0.07 0.27 -0.51 4.01 3.83 1plsA12 LYS 64 H 0.06 0.09 0.05 -0.55 8.42 8.07 1plsA12 LYS 64 HA -0.00 0.01 0.29 -0.75 4.32 3.86 1plsA12 LYS 64 HB2 0.01 0.01 -0.12 -0.04 1.87 1.73 1plsA12 LYS 64 HB3 -0.04 0.17 -0.17 -0.04 1.79 1.71 1plsA12 LYS 64 HG2 -0.03 0.02 0.18 -0.04 1.46 1.59 1plsA12 LYS 64 HG3 0.00 -0.01 0.05 -0.04 1.46 1.45 1plsA12 LYS 64 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 1plsA12 LYS 64 HD3 -0.03 -0.00 0.06 -0.04 1.68 1.66 1plsA12 LYS 64 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1plsA12 LYS 64 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1plsA12 ARG 65 H -0.07 -0.22 -0.92 -0.55 8.46 6.69 1plsA12 ARG 65 HA -0.11 0.22 0.88 -0.75 4.34 4.58 1plsA12 ARG 65 HB2 -0.15 0.05 -0.02 -0.04 1.90 1.73 1plsA12 ARG 65 HB3 -0.14 -0.11 0.09 -0.04 1.80 1.59 1plsA12 ARG 65 HG2 -0.11 -0.03 0.03 -0.04 1.67 1.52 1plsA12 ARG 65 HG3 -0.13 0.17 -0.14 -0.04 1.67 1.53 1plsA12 ARG 65 HD2 -0.16 0.01 -0.02 -0.04 3.22 3.01 1plsA12 ARG 65 HD3 -0.21 -0.00 -0.01 -0.04 3.22 2.96 1plsA12 MET 66 H -0.14 0.08 -0.01 -0.55 8.47 7.85 1plsA12 MET 66 HA -0.40 0.17 0.55 -0.75 4.52 4.09 1plsA12 MET 66 HB2 -0.04 -0.06 0.15 -0.04 2.15 2.17 1plsA12 MET 66 HB3 -0.02 0.10 0.15 -0.04 2.03 2.22 1plsA12 MET 66 HG2 -0.11 -0.06 -0.01 -0.04 2.63 2.41 1plsA12 MET 66 HG3 -0.04 0.05 0.04 -0.04 2.56 2.56 1plsA12 MET 66 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 1plsA12 PHE 67 H 0.07 0.23 -0.02 -0.55 8.34 8.06 1plsA12 PHE 67 HA 0.10 0.23 0.82 -0.75 4.62 5.01 1plsA12 PHE 67 HB2 0.07 0.05 -0.08 -0.04 3.15 3.14 1plsA12 PHE 67 HB3 0.12 -0.06 -0.08 -0.04 3.06 3.00 1plsA12 PHE 67 HD2 0.09 0.21 -0.05 -0.04 7.28 7.49 1plsA12 PHE 67 HE2 0.10 0.05 0.03 -0.04 7.38 7.51 1plsA12 PHE 67 HZ 0.08 0.05 0.03 -0.04 7.32 7.44 1plsA12 VAL 68 H 0.17 0.20 -0.06 -0.55 8.24 8.00 1plsA12 VAL 68 HA 0.20 0.39 1.26 -0.75 4.13 5.22 1plsA12 VAL 68 HB 0.38 0.01 -0.14 -0.04 2.12 2.32 1plsA12 VAL 68 HG13 0.14 -0.03 0.00 -0.04 0.97 1.05 1plsA12 VAL 68 HG23 0.41 0.00 -0.26 -0.04 0.95 1.07 1plsA12 PHE 69 H 0.01 0.40 0.30 -0.55 8.34 8.50 1plsA12 PHE 69 HA 0.12 0.16 0.80 -0.75 4.62 4.94 1plsA12 PHE 69 HB2 0.04 0.23 0.17 -0.04 3.15 3.54 1plsA12 PHE 69 HB3 0.09 -0.07 0.04 -0.04 3.06 3.08 1plsA12 PHE 69 HD2 -0.01 -0.01 -0.32 -0.04 7.28 6.90 1plsA12 PHE 69 HE2 -1.15 -0.04 -0.19 -0.04 7.38 5.96 1plsA12 PHE 69 HZ -0.57 0.01 -0.17 -0.04 7.32 6.55 1plsA12 LYS 70 H 0.34 0.53 0.24 -0.55 8.42 8.97 1plsA12 LYS 70 HA -0.02 0.42 1.17 -0.75 4.32 5.13 1plsA12 LYS 70 HB2 0.01 -0.17 0.01 -0.04 1.87 1.68 1plsA12 LYS 70 HB3 0.07 0.02 0.17 -0.04 1.79 2.01 1plsA12 LYS 70 HG2 -0.04 0.09 -0.36 -0.04 1.46 1.12 1plsA12 LYS 70 HG3 -0.27 0.06 0.02 -0.04 1.46 1.22 1plsA12 LYS 70 HD2 -0.12 0.02 -0.06 -0.04 1.69 1.49 1plsA12 LYS 70 HD3 -0.05 -0.19 -0.02 -0.04 1.68 1.38 1plsA12 LYS 70 HE2 0.03 -0.04 -0.11 -0.04 2.99 2.84 1plsA12 LYS 70 HE3 0.02 0.04 -0.08 -0.04 2.99 2.92 1plsA12 ILE 71 H 0.16 0.35 0.24 -0.55 8.25 8.45 1plsA12 ILE 71 HA 0.10 0.31 0.81 -0.75 4.18 4.64 1plsA12 ILE 71 HB 0.29 -0.03 0.06 -0.04 1.89 2.18 1plsA12 ILE 71 HG12 -0.03 0.27 0.01 -0.04 1.49 1.70 1plsA12 ILE 71 HG13 0.10 -0.14 -0.11 -0.04 1.21 1.02 1plsA12 ILE 71 HG23 0.09 -0.04 -0.14 -0.04 0.93 0.80 1plsA12 ILE 71 HD13 0.07 -0.02 -0.13 -0.04 0.88 0.76 1plsA12 THR 72 H 0.04 0.31 0.11 -0.55 8.28 8.20 1plsA12 THR 72 HA 0.03 0.18 0.48 -0.75 4.39 4.32 1plsA12 THR 72 HB 0.01 -0.03 -0.03 -0.04 4.32 4.24 1plsA12 THR 72 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.02 1plsA12 THR 73 H 0.13 0.39 -0.02 -0.55 8.28 8.23 1plsA12 THR 73 HA 0.05 -0.02 0.32 -0.75 4.39 3.98 1plsA12 THR 73 HB 0.05 0.02 0.10 -0.04 4.32 4.45 1plsA12 THR 73 HG23 0.18 0.07 0.12 -0.04 1.22 1.55 1plsA12 THR 74 H 0.02 0.05 -0.09 -0.55 8.28 7.72 1plsA12 THR 74 HA 0.01 0.21 0.42 -0.75 4.39 4.28 1plsA12 THR 74 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1plsA12 THR 74 HG23 0.01 -0.06 0.06 -0.04 1.22 1.20 1plsA12 LYS 75 H 0.01 0.31 0.23 -0.55 8.42 8.42 1plsA12 LYS 75 HA 0.01 0.01 0.35 -0.75 4.32 3.93 1plsA12 LYS 75 HB2 0.01 0.22 0.39 -0.04 1.87 2.45 1plsA12 LYS 75 HB3 0.02 -0.20 -0.36 -0.04 1.79 1.21 1plsA12 LYS 75 HG2 0.01 -0.08 -0.18 -0.04 1.46 1.17 1plsA12 LYS 75 HG3 0.01 0.01 -0.26 -0.04 1.46 1.19 1plsA12 LYS 75 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 1plsA12 LYS 75 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1plsA12 LYS 75 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1plsA12 LYS 75 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1plsA12 GLN 76 H 0.02 0.03 -0.02 -0.55 8.47 7.95 1plsA12 GLN 76 HA -0.00 0.04 0.25 -0.75 4.36 3.90 1plsA12 GLN 76 HB2 0.00 0.06 -0.51 -0.04 2.15 1.66 1plsA12 GLN 76 HB3 -0.00 -0.06 0.17 -0.04 2.02 2.08 1plsA12 GLN 76 HG2 -0.00 -0.06 0.17 -0.04 2.40 2.46 1plsA12 GLN 76 HG3 0.00 0.10 0.20 -0.04 2.39 2.65 1plsA12 GLN 76 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 1plsA12 GLN 76 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 1plsA12 GLN 77 H 0.02 0.12 0.01 -0.55 8.47 8.07 1plsA12 GLN 77 HA -0.06 0.22 0.84 -0.75 4.36 4.61 1plsA12 GLN 77 HB2 0.07 -0.09 0.11 -0.04 2.15 2.20 1plsA12 GLN 77 HB3 0.16 0.02 0.19 -0.04 2.02 2.35 1plsA12 GLN 77 HG2 -0.02 0.09 0.04 -0.04 2.40 2.46 1plsA12 GLN 77 HG3 0.02 -0.00 -0.06 -0.04 2.39 2.31 1plsA12 GLN 77 HE21 0.07 0.00 -0.00 -0.04 6.97 7.01 1plsA12 GLN 77 HE22 0.05 0.00 -0.03 -0.04 7.69 7.67 1plsA12 ASP 78 H -0.11 0.25 -0.07 -0.55 8.40 7.91 1plsA12 ASP 78 HA -0.11 0.35 0.55 -0.75 4.63 4.67 1plsA12 ASP 78 HB2 -0.34 -0.04 -0.02 -0.04 2.71 2.27 1plsA12 ASP 78 HB3 -0.12 -0.00 0.05 -0.04 2.70 2.58 1plsA12 HIS 79 H -0.17 0.41 0.33 -0.55 8.41 8.44 1plsA12 HIS 79 HA -0.33 0.23 0.88 -0.75 4.63 4.66 1plsA12 HIS 79 HB2 -0.05 -0.13 0.02 -0.04 3.26 3.07 1plsA12 HIS 79 HB3 -0.11 0.03 -0.05 -0.04 3.20 3.03 1plsA12 HIS 79 HD2 -0.02 0.08 0.06 -0.04 6.97 7.04 1plsA12 HIS 79 HE1 0.04 -0.08 0.00 -0.04 7.75 7.67 1plsA12 PHE 80 H 0.01 0.38 0.25 -0.55 8.34 8.43 1plsA12 PHE 80 HA -0.14 0.22 0.95 -0.75 4.62 4.90 1plsA12 PHE 80 HB2 -0.69 -0.17 0.15 -0.04 3.15 2.40 1plsA12 PHE 80 HB3 0.09 -0.00 0.01 -0.04 3.06 3.12 1plsA12 PHE 80 HD2 -0.13 0.12 0.02 -0.04 7.28 7.25 1plsA12 PHE 80 HE2 -0.07 -0.00 -0.11 -0.04 7.38 7.16 1plsA12 PHE 80 HZ -0.05 0.02 -0.10 -0.04 7.32 7.14 1plsA12 PHE 81 H -0.27 0.45 0.24 -0.55 8.34 8.21 1plsA12 PHE 81 HA -0.62 0.32 0.86 -0.75 4.62 4.43 1plsA12 PHE 81 HB2 -0.66 0.07 -0.21 -0.04 3.15 2.31 1plsA12 PHE 81 HB3 -2.22 -0.02 0.01 -0.04 3.06 0.78 1plsA12 PHE 81 HD2 -0.45 -0.03 -0.31 -0.04 7.28 6.44 1plsA12 PHE 81 HE2 -0.84 -0.06 -0.18 -0.04 7.38 6.25 1plsA12 PHE 81 HZ -2.21 -0.04 -0.18 -0.04 7.32 4.85 1plsA12 GLN 82 H -0.77 0.60 0.22 -0.55 8.47 7.96 1plsA12 GLN 82 HA 0.06 0.28 1.25 -0.75 4.36 5.19 1plsA12 GLN 82 HB2 0.58 -0.07 -0.12 -0.04 2.15 2.50 1plsA12 GLN 82 HB3 0.26 -0.02 0.16 -0.04 2.02 2.38 1plsA12 GLN 82 HG2 0.13 0.25 -0.05 -0.04 2.40 2.69 1plsA12 GLN 82 HG3 0.18 -0.20 -0.29 -0.04 2.39 2.03 1plsA12 GLN 82 HE21 0.05 -0.09 0.04 -0.04 6.97 6.93 1plsA12 GLN 82 HE22 0.02 0.79 0.01 -0.04 7.69 8.47 1plsA12 ALA 83 H 0.06 0.29 0.17 -0.55 8.40 8.37 1plsA12 ALA 83 HA -0.49 0.15 0.63 -0.75 4.34 3.87 1plsA12 ALA 83 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 1plsA12 ALA 84 H -0.31 -0.02 0.10 -0.55 8.40 7.63 1plsA12 ALA 84 HA -0.10 0.27 0.81 -0.75 4.34 4.57 1plsA12 ALA 84 HB3 -0.70 0.02 0.19 -0.04 1.41 0.87 1plsA12 PHE 85 H -1.43 0.04 0.23 -0.55 8.34 6.62 1plsA12 PHE 85 HA 0.12 0.33 0.78 -0.75 4.62 5.10 1plsA12 PHE 85 HB2 -0.10 -0.17 0.10 -0.04 3.15 2.94 1plsA12 PHE 85 HB3 0.03 0.17 0.14 -0.04 3.06 3.36 1plsA12 PHE 85 HD2 0.03 0.00 0.00 -0.04 7.28 7.27 1plsA12 PHE 85 HE2 0.05 0.08 0.04 -0.04 7.38 7.51 1plsA12 PHE 85 HZ 0.07 0.08 0.05 -0.04 7.32 7.48 1plsA12 LEU 86 H -0.83 0.29 0.14 -0.55 8.37 7.42 1plsA12 LEU 86 HA -1.29 0.06 0.29 -0.75 4.35 2.66 1plsA12 LEU 86 HB2 -0.37 0.08 0.08 -0.04 1.64 1.39 1plsA12 LEU 86 HB3 -0.83 0.06 0.13 -0.04 1.64 0.97 1plsA12 LEU 86 HG -0.12 0.02 -0.41 -0.04 1.64 1.09 1plsA12 LEU 86 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 1plsA12 LEU 86 HD23 -0.07 -0.03 -0.01 -0.04 0.89 0.74 1plsA12 GLU 87 H -0.01 -0.02 -0.66 -0.55 8.60 7.36 1plsA12 GLU 87 HA -0.00 0.17 0.47 -0.75 4.29 4.17 1plsA12 GLU 87 HB2 0.15 0.01 0.06 -0.04 2.09 2.28 1plsA12 GLU 87 HB3 0.31 -0.04 0.04 -0.04 1.99 2.26 1plsA12 GLU 87 HG2 0.05 0.01 0.05 -0.04 2.34 2.41 1plsA12 GLU 87 HG3 0.06 0.05 0.01 -0.04 2.34 2.42 1plsA12 GLU 88 H -0.10 0.11 -0.00 -0.55 8.60 8.06 1plsA12 GLU 88 HA 0.07 0.18 0.52 -0.75 4.29 4.30 1plsA12 GLU 88 HB2 -0.37 0.02 0.19 -0.04 2.09 1.89 1plsA12 GLU 88 HB3 -0.23 -0.22 0.20 -0.04 1.99 1.70 1plsA12 GLU 88 HG2 0.17 -0.01 -0.08 -0.04 2.34 2.38 1plsA12 GLU 88 HG3 0.21 0.09 0.06 -0.04 2.34 2.66 1plsA12 ARG 89 H -0.06 0.50 -0.05 -0.55 8.46 8.30 1plsA12 ARG 89 HA 0.40 0.05 0.36 -0.75 4.34 4.40 1plsA12 ARG 89 HB2 0.21 -0.04 0.00 -0.04 1.90 2.04 1plsA12 ARG 89 HB3 0.06 0.04 -0.09 -0.04 1.80 1.76 1plsA12 ARG 89 HG2 0.45 -0.05 -0.01 -0.04 1.67 2.02 1plsA12 ARG 89 HG3 0.40 0.25 -0.28 -0.04 1.67 1.99 1plsA12 ARG 89 HD2 0.40 -0.05 -0.28 -0.04 3.22 3.25 1plsA12 ARG 89 HD3 0.27 0.02 -0.23 -0.04 3.22 3.24 1plsA12 ASP 90 H -0.01 0.28 -0.58 -0.55 8.40 7.54 1plsA12 ASP 90 HA 0.05 0.06 0.49 -0.75 4.63 4.47 1plsA12 ASP 90 HB2 -0.02 0.01 0.16 -0.04 2.71 2.81 1plsA12 ASP 90 HB3 -0.02 0.06 0.22 -0.04 2.70 2.92 1plsA12 ALA 91 H 0.03 0.47 -0.16 -0.55 8.40 8.19 1plsA12 ALA 91 HA -0.07 0.07 0.47 -0.75 4.34 4.06 1plsA12 ALA 91 HB3 -0.08 0.07 0.12 -0.04 1.41 1.48 1plsA12 TRP 92 H 0.20 0.29 -0.55 -0.55 7.97 7.37 1plsA12 TRP 92 HA -0.11 0.09 0.53 -0.75 4.62 4.37 1plsA12 TRP 92 HB2 0.11 0.18 0.13 -0.04 3.23 3.60 1plsA12 TRP 92 HB3 -0.25 -0.01 -0.13 -0.04 3.23 2.80 1plsA12 TRP 92 HD1 0.02 0.02 -0.10 -0.04 7.22 7.12 1plsA12 TRP 92 HE1 -0.10 -0.03 -0.13 -0.04 10.20 9.89 1plsA12 TRP 92 HE3 -0.29 -0.02 -0.07 -0.04 7.59 7.17 1plsA12 TRP 92 HZ2 -0.27 -0.11 -0.07 -0.04 7.44 6.95 1plsA12 TRP 92 HZ3 -0.03 -0.02 -0.19 -0.04 7.13 6.86 1plsA12 TRP 92 HH2 -0.11 0.09 -0.58 -0.04 7.19 6.55 1plsA12 VAL 93 H 0.06 0.46 -0.18 -0.55 8.24 8.02 1plsA12 VAL 93 HA -0.72 0.05 0.46 -0.75 4.13 3.17 1plsA12 VAL 93 HB -0.02 0.10 0.12 -0.04 2.12 2.27 1plsA12 VAL 93 HG13 -0.04 0.04 -0.05 -0.04 0.97 0.89 1plsA12 VAL 93 HG23 -0.47 -0.01 -0.05 -0.04 0.95 0.37 1plsA12 ARG 94 H -0.09 0.43 -0.26 -0.55 8.46 7.99 1plsA12 ARG 94 HA -0.11 0.11 0.52 -0.75 4.34 4.10 1plsA12 ARG 94 HB2 -0.08 0.03 0.03 -0.04 1.90 1.84 1plsA12 ARG 94 HB3 -0.07 -0.01 0.04 -0.04 1.80 1.71 1plsA12 ARG 94 HG2 -0.05 0.01 0.08 -0.04 1.67 1.67 1plsA12 ARG 94 HG3 -0.04 -0.04 -0.02 -0.04 1.67 1.53 1plsA12 ARG 94 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.07 1plsA12 ARG 94 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1plsA12 ASP 95 H -0.16 0.20 -0.52 -0.55 8.40 7.37 1plsA12 ASP 95 HA -0.15 0.11 0.58 -0.75 4.63 4.41 1plsA12 ASP 95 HB2 -0.28 0.26 0.16 -0.04 2.71 2.82 1plsA12 ASP 95 HB3 -0.39 -0.04 0.08 -0.04 2.70 2.30 1plsA12 ILE 96 H -0.18 0.47 -0.20 -0.55 8.25 7.79 1plsA12 ILE 96 HA -0.09 0.05 0.38 -0.75 4.18 3.77 1plsA12 ILE 96 HB -0.26 0.12 0.08 -0.04 1.89 1.79 1plsA12 ILE 96 HG12 0.10 -0.09 -0.04 -0.04 1.49 1.43 1plsA12 ILE 96 HG13 0.19 0.13 0.04 -0.04 1.21 1.53 1plsA12 ILE 96 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 1plsA12 ILE 96 HD13 0.22 -0.02 -0.11 -0.04 0.88 0.93 1plsA12 ASN 97 H -0.18 0.25 -0.50 -0.55 8.53 7.54 1plsA12 ASN 97 HA -0.10 0.11 0.46 -0.75 4.76 4.47 1plsA12 ASN 97 HB2 -0.19 0.09 0.05 -0.04 2.88 2.79 1plsA12 ASN 97 HB3 -0.12 0.04 -0.01 -0.04 2.79 2.66 1plsA12 ASN 97 HD21 -0.09 0.01 -0.07 -0.04 7.03 6.85 1plsA12 ASN 97 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.62 1plsA12 LYS 98 H -0.11 0.21 -0.51 -0.55 8.42 7.46 1plsA12 LYS 98 HA -0.06 0.05 0.41 -0.75 4.32 3.96 1plsA12 LYS 98 HB2 -0.08 0.12 0.19 -0.04 1.87 2.06 1plsA12 LYS 98 HB3 -0.10 -0.04 0.24 -0.04 1.79 1.85 1plsA12 LYS 98 HG2 -0.07 -0.02 -0.12 -0.04 1.46 1.21 1plsA12 LYS 98 HG3 -0.06 -0.04 -0.08 -0.04 1.46 1.24 1plsA12 LYS 98 HD2 -0.06 0.02 0.00 -0.04 1.69 1.61 1plsA12 LYS 98 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1plsA12 LYS 98 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1plsA12 LYS 98 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1plsA12 ALA 99 H -0.09 0.53 -0.17 -0.55 8.40 8.12 1plsA12 ALA 99 HA -0.05 0.05 0.38 -0.75 4.34 3.97 1plsA12 ALA 99 HB3 -0.06 0.01 -0.04 -0.04 1.41 1.28 1plsA12 ILE 100 H -0.06 0.21 -0.63 -0.55 8.25 7.22 1plsA12 ILE 100 HA -0.03 0.05 0.38 -0.75 4.18 3.83 1plsA12 ILE 100 HB -0.06 0.00 0.16 -0.04 1.89 1.95 1plsA12 ILE 100 HG12 -0.02 -0.21 0.16 -0.04 1.49 1.38 1plsA12 ILE 100 HG13 -0.04 0.03 0.11 -0.04 1.21 1.26 1plsA12 ILE 100 HG23 -0.03 0.08 -0.13 -0.04 0.93 0.81 1plsA12 ILE 100 HD13 -0.05 -0.10 -0.24 -0.04 0.88 0.45 1plsA12 LYS 101 H -0.04 0.47 -0.31 -0.55 8.42 7.97 1plsA12 LYS 101 HA -0.02 0.10 0.58 -0.75 4.32 4.22 1plsA12 LYS 101 HB2 -0.04 0.18 0.15 -0.04 1.87 2.12 1plsA12 LYS 101 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.68 1plsA12 LYS 101 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.46 1plsA12 LYS 101 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 1plsA12 LYS 101 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1plsA12 LYS 101 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1plsA12 LYS 101 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1plsA12 LYS 101 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1plsA12 CYS 102 H -0.04 0.25 -0.52 -0.55 8.50 7.65 1plsA12 CYS 102 HA -0.03 0.10 0.70 -0.75 4.58 4.60 1plsA12 CYS 102 HB2 -0.04 0.27 0.11 -0.04 2.97 3.27 1plsA12 CYS 102 HB3 -0.04 -0.03 0.00 -0.04 2.97 2.86 1plsA12 ILE 103 H -0.02 0.37 -0.25 -0.55 8.25 7.79 1plsA12 ILE 103 HA -0.01 0.09 0.75 -0.75 4.18 4.25 1plsA12 ILE 103 HB -0.02 0.14 0.19 -0.04 1.89 2.16 1plsA12 ILE 103 HG12 -0.00 -0.14 0.02 -0.04 1.49 1.32 1plsA12 ILE 103 HG13 -0.00 -0.07 -0.00 -0.04 1.21 1.09 1plsA12 ILE 103 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1plsA12 ILE 103 HD13 -0.00 -0.07 0.13 -0.04 0.88 0.90 1plsA12 GLU 104 H -0.01 0.20 -0.33 -0.55 8.60 7.91 1plsA12 GLU 104 HA 0.01 0.12 0.54 -0.75 4.29 4.21 1plsA12 GLU 104 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.03 1plsA12 GLU 104 HB3 0.00 -0.01 0.16 -0.04 1.99 2.11 1plsA12 GLU 104 HG2 -0.01 0.04 0.07 -0.04 2.34 2.41 1plsA12 GLU 104 HG3 -0.01 -0.01 0.21 -0.04 2.34 2.48 1plsA12 GLY 105 H -0.01 0.13 -0.71 -0.55 8.43 7.29 1plsA12 GLY 105 HA2 0.01 0.17 0.79 -0.51 4.01 4.47 1plsA12 GLY 105 HA3 -0.02 0.02 0.22 -0.51 4.01 3.72 1plsA12 LEU 106 H -0.01 0.21 -0.41 -0.55 8.37 7.62 1plsA12 LEU 106 HA -0.04 0.13 0.73 -0.75 4.35 4.41 1plsA12 LEU 106 HB2 -0.02 0.17 0.28 -0.04 1.64 2.03 1plsA12 LEU 106 HB3 -0.01 -0.02 0.29 -0.04 1.64 1.86 1plsA12 LEU 106 HG -0.03 -0.06 0.06 -0.04 1.64 1.57 1plsA12 LEU 106 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 1plsA12 LEU 106 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 1plsA12 GLU 107 H 0.00 0.22 -0.60 -0.55 8.60 7.67 1plsA12 GLU 107 HA 0.06 0.20 0.76 -0.75 4.29 4.57 1plsA12 GLU 107 HB2 0.08 -0.02 0.04 -0.04 2.09 2.15 1plsA12 GLU 107 HB3 0.10 -0.04 0.07 -0.04 1.99 2.07 1plsA12 GLU 107 HG2 0.05 0.04 -0.07 -0.04 2.34 2.32 1plsA12 GLU 107 HG3 0.04 0.04 -0.25 -0.04 2.34 2.12 1plsA12 HIS 108 H 0.12 0.09 0.00 -0.55 8.41 8.08 1plsA12 HIS 108 HA 0.06 0.06 0.33 -0.75 4.63 4.32 1plsA12 HIS 108 HB2 -0.00 0.02 -0.55 -0.04 3.26 2.70 1plsA12 HIS 108 HB3 -0.01 -0.04 -0.10 -0.04 3.20 3.00 1plsA12 HIS 108 HD2 0.07 -0.05 0.04 -0.04 6.97 6.99 1plsA12 HIS 108 HE1 0.00 -0.04 0.02 -0.04 7.75 7.70 1plsA12 HIS 109 H 0.25 0.12 0.10 -0.55 8.41 8.34 1plsA12 HIS 109 HA 0.12 0.15 0.98 -0.75 4.63 5.13 1plsA12 HIS 109 HB2 0.10 -0.05 0.13 -0.04 3.26 3.40 1plsA12 HIS 109 HB3 0.11 0.11 0.04 -0.04 3.20 3.42 1plsA12 HIS 109 HD2 0.14 0.26 -0.33 -0.04 6.97 7.00 1plsA12 HIS 109 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1plsA12 HIS 110 H 0.18 0.12 0.04 -0.55 8.41 8.21 1plsA12 HIS 110 HA 0.09 0.09 0.43 -0.75 4.63 4.49 1plsA12 HIS 110 HB2 0.04 -0.00 0.12 -0.04 3.26 3.38 1plsA12 HIS 110 HB3 0.06 0.16 0.11 -0.04 3.20 3.49 1plsA12 HIS 110 HD2 0.05 0.04 0.05 -0.04 6.97 7.07 1plsA12 HIS 110 HE1 0.02 -0.00 0.04 -0.04 7.75 7.76 1plsA12 HIS 111 H -0.33 0.12 0.14 -0.55 8.41 7.80 1plsA12 HIS 111 HA 0.00 0.19 0.83 -0.75 4.63 4.90 1plsA12 HIS 111 HB2 -0.17 0.02 0.02 -0.04 3.26 3.09 1plsA12 HIS 111 HB3 -0.16 0.03 -0.00 -0.04 3.20 3.02 1plsA12 HIS 111 HD2 -0.03 0.02 0.01 -0.04 6.97 6.92 1plsA12 HIS 111 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 1plsA12 HIS 112 H -0.82 0.10 0.09 -0.55 8.41 7.23 1plsA12 HIS 112 HA -0.46 -0.02 0.37 -0.75 4.63 3.76 1plsA12 HIS 112 HB2 -0.20 -0.07 -0.07 -0.04 3.26 2.88 1plsA12 HIS 112 HB3 -0.13 0.15 0.12 -0.04 3.20 3.29 1plsA12 HIS 112 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.82 1plsA12 HIS 112 HE1 -0.10 -0.03 -0.00 -0.04 7.75 7.57 1plsA12 HIS 113 H -0.81 -0.01 -0.09 -0.55 8.41 6.97 1plsA12 HIS 113 HA -0.08 0.19 0.23 -0.75 4.63 4.22 1plsA12 HIS 113 HB2 -0.11 0.03 0.03 -0.04 3.26 3.16 1plsA12 HIS 113 HB3 -0.13 0.04 -0.06 -0.04 3.20 3.02 1plsA12 HIS 113 HD2 -0.10 0.03 0.00 -0.04 6.97 6.85 1plsA12 HIS 113 HE1 -0.11 0.01 0.00 -0.04 7.75 7.61