============================================================================= 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 6.612 9.580 8.812 -99.200 -91.000 PHE 18 1.000 21.613 1.128 -12.540 -99.200 -91.000 TRP 21 1.040 14.575 -0.737 -1.371 -99.200 -91.000 TRP6 21 1.020 12.372 -1.380 -0.676 -99.200 -91.000 TRP 25 1.040 1.947 11.225 2.865 -99.200 -91.000 TRP6 25 1.020 2.602 11.460 5.160 -99.200 -91.000 PHE 35 1.000 2.776 3.985 -3.612 -99.200 -91.000 TYR 36 0.840 -0.404 10.928 -3.399 -99.200 -91.000 PHE 62 1.000 15.994 -4.762 -1.381 -99.200 -91.000 PHE 67 1.000 10.331 -5.070 11.278 -99.200 -91.000 PHE 69 1.000 3.903 -4.242 1.679 -99.200 -91.000 HIS 79 0.900 3.081 -2.172 -6.546 -99.200 -91.000 PHE 80 1.000 11.350 -4.767 -4.553 -99.200 -91.000 PHE 81 1.000 4.349 -0.418 2.641 -99.200 -91.000 PHE 85 1.000 7.770 2.411 14.516 -99.200 -91.000 TRP 92 1.040 2.705 1.783 6.908 -99.200 -91.000 TRP6 92 1.020 1.657 3.430 5.514 -99.200 -91.000 HIS 108 0.900 -17.319 -8.411 -6.669 -99.200 -91.000 HIS 109 0.900 -24.403 -2.123 -9.437 -99.200 -91.000 HIS 110 0.900 -17.515 0.699 -12.876 -99.200 -91.000 HIS 111 0.900 -14.500 0.135 -6.978 -99.200 -91.000 HIS 112 0.900 -21.284 7.428 -6.794 -99.200 -91.000 HIS 113 0.900 -17.959 10.352 -11.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1plsA9 MET 1 HA 0.01 -0.04 0.21 -0.75 4.52 3.94 1plsA9 MET 1 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1plsA9 MET 1 HB3 0.00 -0.00 -0.04 -0.04 2.03 1.95 1plsA9 MET 1 HG2 0.00 0.00 0.02 -0.04 2.63 2.61 1plsA9 MET 1 HG3 0.01 -0.00 0.03 -0.04 2.56 2.56 1plsA9 MET 1 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1plsA9 GLU 2 H 0.01 0.20 0.01 -0.55 8.60 8.27 1plsA9 GLU 2 HA 0.01 0.01 0.42 -0.75 4.29 3.97 1plsA9 GLU 2 HB2 0.00 0.11 0.20 -0.04 2.09 2.36 1plsA9 GLU 2 HB3 0.00 -0.09 -0.24 -0.04 1.99 1.62 1plsA9 GLU 2 HG2 0.01 0.02 -0.28 -0.04 2.34 2.04 1plsA9 GLU 2 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.18 1plsA9 PRO 3 HA 0.01 0.10 0.42 -0.51 4.44 4.46 1plsA9 PRO 3 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 1plsA9 PRO 3 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1plsA9 PRO 3 HG2 0.01 -0.00 -0.03 -0.04 2.03 1.96 1plsA9 PRO 3 HG3 -0.00 0.05 0.02 -0.04 2.03 2.05 1plsA9 PRO 3 HD2 0.01 0.01 0.13 -0.04 3.68 3.79 1plsA9 PRO 3 HD3 0.00 0.15 0.08 -0.04 3.65 3.84 1plsA9 LYS 4 H 0.03 0.23 0.05 -0.55 8.42 8.17 1plsA9 LYS 4 HA 0.04 0.08 0.79 -0.75 4.32 4.47 1plsA9 LYS 4 HB2 0.05 -0.02 0.12 -0.04 1.87 1.98 1plsA9 LYS 4 HB3 0.07 -0.02 0.02 -0.04 1.79 1.81 1plsA9 LYS 4 HG2 0.03 0.34 -0.34 -0.04 1.46 1.45 1plsA9 LYS 4 HG3 0.03 -0.00 -0.15 -0.04 1.46 1.29 1plsA9 LYS 4 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 1plsA9 LYS 4 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 1plsA9 LYS 4 HE2 0.02 0.08 -0.05 -0.04 2.99 2.99 1plsA9 LYS 4 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1plsA9 ARG 5 H 0.04 0.07 0.00 -0.55 8.46 8.02 1plsA9 ARG 5 HA 0.05 -0.20 0.41 -0.75 4.34 3.84 1plsA9 ARG 5 HB2 0.11 0.26 0.15 -0.04 1.90 2.37 1plsA9 ARG 5 HB3 0.11 -0.03 -0.24 -0.04 1.80 1.59 1plsA9 ARG 5 HG2 0.16 -0.00 -0.12 -0.04 1.67 1.66 1plsA9 ARG 5 HG3 0.09 -0.12 -0.22 -0.04 1.67 1.38 1plsA9 ARG 5 HD2 0.11 -0.09 -0.28 -0.04 3.22 2.93 1plsA9 ARG 5 HD3 0.18 0.15 -0.16 -0.04 3.22 3.35 1plsA9 ILE 6 H 0.01 -0.12 0.33 -0.55 8.25 7.92 1plsA9 ILE 6 HA -0.03 -0.02 0.35 -0.75 4.18 3.72 1plsA9 ILE 6 HB -0.03 -0.03 0.08 -0.04 1.89 1.86 1plsA9 ILE 6 HG12 -0.02 0.04 0.05 -0.04 1.49 1.51 1plsA9 ILE 6 HG13 -0.01 -0.21 0.15 -0.04 1.21 1.10 1plsA9 ILE 6 HG23 -0.07 -0.01 -0.06 -0.04 0.93 0.75 1plsA9 ILE 6 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.65 1plsA9 ARG 7 H -0.06 0.19 0.13 -0.55 8.46 8.16 1plsA9 ARG 7 HA -0.29 0.23 0.84 -0.75 4.34 4.38 1plsA9 ARG 7 HB2 -0.22 -0.06 0.11 -0.04 1.90 1.69 1plsA9 ARG 7 HB3 -0.91 -0.08 -0.00 -0.04 1.80 0.77 1plsA9 ARG 7 HG2 -0.34 0.09 -0.05 -0.04 1.67 1.32 1plsA9 ARG 7 HG3 -0.42 0.09 -0.01 -0.04 1.67 1.29 1plsA9 ARG 7 HD2 -0.96 -0.03 -0.18 -0.04 3.22 2.01 1plsA9 ARG 7 HD3 -1.69 -0.10 -0.02 -0.04 3.22 1.36 1plsA9 GLU 8 H -0.61 0.14 0.11 -0.55 8.60 7.70 1plsA9 GLU 8 HA 0.04 0.16 0.61 -0.75 4.29 4.35 1plsA9 GLU 8 HB2 0.25 -0.01 0.14 -0.04 2.09 2.44 1plsA9 GLU 8 HB3 0.13 0.20 0.31 -0.04 1.99 2.58 1plsA9 GLU 8 HG2 -0.03 -0.13 0.10 -0.04 2.34 2.25 1plsA9 GLU 8 HG3 0.22 -0.03 -0.02 -0.04 2.34 2.47 1plsA9 GLY 9 H -0.58 0.49 0.30 -0.55 8.43 8.09 1plsA9 GLY 9 HA2 -1.08 0.11 0.47 -0.51 4.01 3.01 1plsA9 GLY 9 HA3 -0.42 -0.04 0.43 -0.51 4.01 3.47 1plsA9 TYR 10 H -0.84 0.15 0.13 -0.55 8.29 7.18 1plsA9 TYR 10 HA -0.11 0.31 1.13 -0.75 4.56 5.14 1plsA9 TYR 10 HB2 0.08 0.02 0.08 -0.04 3.06 3.20 1plsA9 TYR 10 HB3 0.33 0.03 0.04 -0.04 2.98 3.34 1plsA9 TYR 10 HD2 0.31 0.03 0.09 -0.04 7.15 7.54 1plsA9 TYR 10 HE2 0.21 -0.01 0.05 -0.04 6.85 7.06 1plsA9 LEU 11 H -0.27 0.42 0.20 -0.55 8.37 8.16 1plsA9 LEU 11 HA -0.31 0.19 0.92 -0.75 4.35 4.40 1plsA9 LEU 11 HB2 -0.97 -0.06 -0.10 -0.04 1.64 0.47 1plsA9 LEU 11 HB3 -1.06 0.03 0.06 -0.04 1.64 0.62 1plsA9 LEU 11 HG -1.13 0.18 0.07 -0.04 1.64 0.71 1plsA9 LEU 11 HD13 -0.31 -0.01 -0.39 -0.04 0.93 0.18 1plsA9 LEU 11 HD23 -3.10 -0.04 -0.19 -0.04 0.89 -2.48 1plsA9 VAL 12 H -0.38 0.44 0.21 -0.55 8.24 7.96 1plsA9 VAL 12 HA -0.15 0.24 0.92 -0.75 4.13 4.39 1plsA9 VAL 12 HB -0.02 -0.01 -0.28 -0.04 2.12 1.76 1plsA9 VAL 12 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 1plsA9 VAL 12 HG23 0.18 0.06 -0.65 -0.04 0.95 0.50 1plsA9 LYS 13 H -0.25 0.45 0.10 -0.55 8.42 8.17 1plsA9 LYS 13 HA -0.44 0.26 0.93 -0.75 4.32 4.32 1plsA9 LYS 13 HB2 -0.61 -0.03 -0.04 -0.04 1.87 1.14 1plsA9 LYS 13 HB3 -0.33 -0.01 0.03 -0.04 1.79 1.44 1plsA9 LYS 13 HG2 -0.28 -0.05 -0.12 -0.04 1.46 0.98 1plsA9 LYS 13 HG3 -0.35 0.32 0.13 -0.04 1.46 1.52 1plsA9 LYS 13 HD2 -1.18 -0.04 -0.12 -0.04 1.69 0.30 1plsA9 LYS 13 HD3 -1.09 -0.06 -0.12 -0.04 1.68 0.37 1plsA9 LYS 13 HE2 -0.30 0.11 0.05 -0.04 2.99 2.81 1plsA9 LYS 13 HE3 -0.05 -0.11 -0.19 -0.04 2.99 2.60 1plsA9 LYS 14 H -1.06 0.27 0.13 -0.55 8.42 7.20 1plsA9 LYS 14 HA -1.07 0.11 0.68 -0.75 4.32 3.28 1plsA9 LYS 14 HB2 -3.76 -0.07 0.11 -0.04 1.87 -1.90 1plsA9 LYS 14 HB3 -0.90 -0.08 0.24 -0.04 1.79 1.01 1plsA9 LYS 14 HG2 -0.92 0.10 0.08 -0.04 1.46 0.67 1plsA9 LYS 14 HG3 -2.74 0.03 -0.14 -0.04 1.46 -1.43 1plsA9 LYS 14 HD2 -1.74 -0.06 -0.07 -0.04 1.69 -0.22 1plsA9 LYS 14 HD3 -1.45 -0.03 -0.01 -0.04 1.68 0.15 1plsA9 LYS 14 HE2 -0.31 -0.13 -0.16 -0.04 2.99 2.35 1plsA9 LYS 14 HE3 -0.03 0.05 -0.21 -0.04 2.99 2.76 1plsA9 GLY 15 H -0.34 0.17 0.29 -0.55 8.43 8.00 1plsA9 GLY 15 HA2 -0.16 0.10 0.46 -0.51 4.01 3.90 1plsA9 GLY 15 HA3 -0.14 0.04 0.32 -0.51 4.01 3.72 1plsA9 SER 16 H -0.08 0.18 0.14 -0.55 8.46 8.16 1plsA9 SER 16 HA -0.08 0.05 0.81 -0.75 4.49 4.53 1plsA9 SER 16 HB2 -0.06 0.03 0.08 -0.04 3.95 3.96 1plsA9 SER 16 HB3 -0.06 0.03 0.20 -0.04 3.93 4.06 1plsA9 VAL 17 H -0.07 -0.03 0.14 -0.55 8.24 7.73 1plsA9 VAL 17 HA -0.06 0.13 0.50 -0.75 4.13 3.96 1plsA9 VAL 17 HB -0.00 0.17 -0.16 -0.04 2.12 2.09 1plsA9 VAL 17 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 1plsA9 VAL 17 HG23 0.14 0.01 -0.12 -0.04 0.95 0.93 1plsA9 PHE 18 H 0.03 0.02 0.07 -0.55 8.34 7.90 1plsA9 PHE 18 HA -0.00 0.10 0.38 -0.75 4.62 4.34 1plsA9 PHE 18 HB2 -0.01 -0.06 -0.40 -0.04 3.15 2.63 1plsA9 PHE 18 HB3 0.00 0.02 0.14 -0.04 3.06 3.18 1plsA9 PHE 18 HD2 0.00 -0.04 -0.01 -0.04 7.28 7.20 1plsA9 PHE 18 HE2 0.00 -0.03 0.02 -0.04 7.38 7.34 1plsA9 PHE 18 HZ 0.00 -0.03 0.02 -0.04 7.32 7.28 1plsA9 ASN 19 H -0.00 0.03 0.14 -0.55 8.53 8.15 1plsA9 ASN 19 HA -0.02 0.03 0.37 -0.75 4.76 4.39 1plsA9 ASN 19 HB2 0.16 0.18 0.12 -0.04 2.88 3.30 1plsA9 ASN 19 HB3 0.20 -0.02 0.12 -0.04 2.79 3.04 1plsA9 ASN 19 HD21 0.16 0.10 -0.19 -0.04 7.03 7.06 1plsA9 ASN 19 HD22 0.07 0.02 -0.09 -0.04 7.74 7.69 1plsA9 THR 20 H -0.12 0.08 -0.01 -0.55 8.28 7.68 1plsA9 THR 20 HA 0.12 0.24 0.85 -0.75 4.39 4.84 1plsA9 THR 20 HB 0.01 0.02 -0.11 -0.04 4.32 4.20 1plsA9 THR 20 HG23 0.07 0.06 -0.16 -0.04 1.22 1.15 1plsA9 TRP 21 H 0.16 0.23 0.07 -0.55 7.97 7.88 1plsA9 TRP 21 HA -0.22 0.14 0.81 -0.75 4.62 4.60 1plsA9 TRP 21 HB2 -0.18 -0.00 0.04 -0.04 3.23 3.05 1plsA9 TRP 21 HB3 -0.22 0.03 -0.17 -0.04 3.23 2.83 1plsA9 TRP 21 HD1 -0.38 -0.02 -0.43 -0.04 7.22 6.35 1plsA9 TRP 21 HE1 -2.74 -0.03 -0.16 -0.04 10.20 7.23 1plsA9 TRP 21 HE3 -0.30 0.07 -0.28 -0.04 7.59 7.03 1plsA9 TRP 21 HZ2 -1.19 -0.06 -0.08 -0.04 7.44 6.07 1plsA9 TRP 21 HZ3 -0.29 0.03 -0.35 -0.04 7.13 6.48 1plsA9 TRP 21 HH2 -0.02 -0.04 -0.17 -0.04 7.19 6.92 1plsA9 LYS 22 H -0.13 0.30 0.01 -0.55 8.42 8.05 1plsA9 LYS 22 HA 0.01 0.20 0.98 -0.75 4.32 4.76 1plsA9 LYS 22 HB2 -0.05 0.04 0.14 -0.04 1.87 1.96 1plsA9 LYS 22 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1plsA9 LYS 22 HG2 -0.02 -0.11 -0.70 -0.04 1.46 0.59 1plsA9 LYS 22 HG3 -0.06 -0.03 -0.11 -0.04 1.46 1.21 1plsA9 LYS 22 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1plsA9 LYS 22 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.65 1plsA9 LYS 22 HE2 0.01 0.02 -0.15 -0.04 2.99 2.83 1plsA9 LYS 22 HE3 -0.00 -0.04 -0.13 -0.04 2.99 2.78 1plsA9 PRO 23 HA -0.05 0.04 0.32 -0.51 4.44 4.24 1plsA9 PRO 23 HB2 0.03 0.01 -0.01 -0.04 2.28 2.28 1plsA9 PRO 23 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1plsA9 PRO 23 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1plsA9 PRO 23 HG3 0.00 0.03 0.01 -0.04 2.03 2.04 1plsA9 PRO 23 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 1plsA9 PRO 23 HD3 0.02 0.23 0.20 -0.04 3.65 4.06 1plsA9 MET 24 H 0.02 0.29 0.34 -0.55 8.47 8.58 1plsA9 MET 24 HA 0.13 -0.03 0.53 -0.75 4.52 4.40 1plsA9 MET 24 HB2 0.11 0.34 0.34 -0.04 2.15 2.90 1plsA9 MET 24 HB3 0.01 0.22 0.31 -0.04 2.03 2.53 1plsA9 MET 24 HG2 -0.18 0.16 -0.24 -0.04 2.63 2.33 1plsA9 MET 24 HG3 -0.16 0.01 -0.33 -0.04 2.56 2.04 1plsA9 MET 24 HE3 -0.19 0.00 -0.09 -0.04 2.10 1.79 1plsA9 TRP 25 H 0.35 0.21 0.27 -0.55 7.97 8.26 1plsA9 TRP 25 HA 0.12 0.17 0.93 -0.75 4.62 5.09 1plsA9 TRP 25 HB2 0.14 -0.08 -0.45 -0.04 3.23 2.80 1plsA9 TRP 25 HB3 0.24 -0.09 -0.51 -0.04 3.23 2.82 1plsA9 TRP 25 HD1 0.34 -0.09 -0.23 -0.04 7.22 7.19 1plsA9 TRP 25 HE1 0.15 0.05 0.02 -0.04 10.20 10.37 1plsA9 TRP 25 HE3 0.19 -0.05 -0.09 -0.04 7.59 7.60 1plsA9 TRP 25 HZ2 0.04 0.06 -0.08 -0.04 7.44 7.42 1plsA9 TRP 25 HZ3 0.17 -0.05 -0.15 -0.04 7.13 7.05 1plsA9 TRP 25 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 1plsA9 VAL 26 H -1.20 0.51 0.32 -0.55 8.24 7.32 1plsA9 VAL 26 HA 0.16 0.02 0.82 -0.75 4.13 4.37 1plsA9 VAL 26 HB -0.19 0.12 -0.17 -0.04 2.12 1.84 1plsA9 VAL 26 HG13 -0.70 -0.01 -0.22 -0.04 0.97 -0.00 1plsA9 VAL 26 HG23 0.09 -0.03 -0.33 -0.04 0.95 0.64 1plsA9 VAL 27 H 0.21 0.30 0.03 -0.55 8.24 8.23 1plsA9 VAL 27 HA 0.18 0.16 0.88 -0.75 4.13 4.60 1plsA9 VAL 27 HB 0.22 0.05 0.02 -0.04 2.12 2.36 1plsA9 VAL 27 HG13 0.47 0.06 -0.01 -0.04 0.97 1.45 1plsA9 VAL 27 HG23 0.37 -0.08 0.17 -0.04 0.95 1.37 1plsA9 LEU 28 H 0.17 0.21 -0.20 -0.55 8.37 8.00 1plsA9 LEU 28 HA 0.16 0.01 0.66 -0.75 4.35 4.42 1plsA9 LEU 28 HB2 0.01 -0.22 0.13 -0.04 1.64 1.51 1plsA9 LEU 28 HB3 0.10 0.09 -0.05 -0.04 1.64 1.74 1plsA9 LEU 28 HG 0.17 -0.05 -0.11 -0.04 1.64 1.61 1plsA9 LEU 28 HD13 0.16 0.00 -0.00 -0.04 0.93 1.05 1plsA9 LEU 28 HD23 0.62 -0.02 -0.23 -0.04 0.89 1.22 1plsA9 LEU 29 H 0.05 0.38 0.54 -0.55 8.37 8.79 1plsA9 LEU 29 HA 0.02 -0.15 1.07 -0.75 4.35 4.54 1plsA9 LEU 29 HB2 0.01 0.26 0.09 -0.04 1.64 1.95 1plsA9 LEU 29 HB3 0.01 -0.13 0.14 -0.04 1.64 1.62 1plsA9 LEU 29 HG 0.08 0.00 -0.35 -0.04 1.64 1.33 1plsA9 LEU 29 HD13 0.08 0.07 -0.05 -0.04 0.93 0.99 1plsA9 LEU 29 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1plsA9 GLU 30 H -0.00 0.13 0.24 -0.55 8.60 8.41 1plsA9 GLU 30 HA -0.02 0.11 0.54 -0.75 4.29 4.16 1plsA9 GLU 30 HB2 -0.01 -0.05 0.18 -0.04 2.09 2.16 1plsA9 GLU 30 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 1plsA9 GLU 30 HG2 -0.03 0.05 0.18 -0.04 2.34 2.50 1plsA9 GLU 30 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 1plsA9 ASP 31 H -0.03 -0.01 -0.18 -0.55 8.40 7.63 1plsA9 ASP 31 HA -0.13 0.24 0.74 -0.75 4.63 4.72 1plsA9 ASP 31 HB2 -0.05 -0.08 0.07 -0.04 2.71 2.62 1plsA9 ASP 31 HB3 -0.13 0.02 0.14 -0.04 2.70 2.69 1plsA9 GLY 32 H -0.05 0.32 -0.52 -0.55 8.43 7.63 1plsA9 GLY 32 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1plsA9 GLY 32 HA3 -0.07 0.13 0.67 -0.51 4.01 4.23 1plsA9 ILE 33 H -0.05 0.33 0.18 -0.55 8.25 8.16 1plsA9 ILE 33 HA 0.03 0.10 1.13 -0.75 4.18 4.68 1plsA9 ILE 33 HB 0.03 -0.07 0.20 -0.04 1.89 2.01 1plsA9 ILE 33 HG12 0.13 -0.06 -0.01 -0.04 1.49 1.51 1plsA9 ILE 33 HG13 0.05 0.16 -0.12 -0.04 1.21 1.25 1plsA9 ILE 33 HG23 0.21 0.01 -0.23 -0.04 0.93 0.89 1plsA9 ILE 33 HD13 0.01 0.05 -0.10 -0.04 0.88 0.80 1plsA9 GLU 34 H 0.01 0.55 0.25 -0.55 8.60 8.86 1plsA9 GLU 34 HA -0.53 0.23 0.96 -0.75 4.29 4.20 1plsA9 GLU 34 HB2 -0.39 -0.00 -0.06 -0.04 2.09 1.60 1plsA9 GLU 34 HB3 -0.15 0.04 -0.14 -0.04 1.99 1.70 1plsA9 GLU 34 HG2 0.03 -0.00 0.13 -0.04 2.34 2.45 1plsA9 GLU 34 HG3 0.19 0.01 0.03 -0.04 2.34 2.52 1plsA9 PHE 35 H -1.40 0.53 0.32 -0.55 8.34 7.25 1plsA9 PHE 35 HA -0.17 0.07 1.06 -0.75 4.62 4.82 1plsA9 PHE 35 HB2 -0.11 0.44 0.18 -0.04 3.15 3.62 1plsA9 PHE 35 HB3 -0.11 -0.23 0.09 -0.04 3.06 2.77 1plsA9 PHE 35 HD2 -0.05 -0.02 -0.09 -0.04 7.28 7.07 1plsA9 PHE 35 HE2 0.00 -0.02 -0.19 -0.04 7.38 7.13 1plsA9 PHE 35 HZ 0.11 -0.01 -0.16 -0.04 7.32 7.21 1plsA9 TYR 36 H 0.48 0.20 -0.06 -0.55 8.29 8.35 1plsA9 TYR 36 HA 0.17 0.16 0.96 -0.75 4.56 5.09 1plsA9 TYR 36 HB2 0.18 -0.16 0.10 -0.04 3.06 3.14 1plsA9 TYR 36 HB3 0.10 0.18 0.01 -0.04 2.98 3.23 1plsA9 TYR 36 HD2 0.22 0.05 -0.60 -0.04 7.15 6.78 1plsA9 TYR 36 HE2 0.12 0.11 -0.16 -0.04 6.85 6.88 1plsA9 LYS 37 H 0.31 0.02 0.22 -0.55 8.42 8.41 1plsA9 LYS 37 HA 0.19 0.20 0.93 -0.75 4.32 4.90 1plsA9 LYS 37 HB2 0.13 0.04 0.20 -0.04 1.87 2.20 1plsA9 LYS 37 HB3 0.11 -0.05 0.18 -0.04 1.79 1.98 1plsA9 LYS 37 HG2 0.08 -0.01 0.02 -0.04 1.46 1.51 1plsA9 LYS 37 HG3 0.10 0.06 0.13 -0.04 1.46 1.72 1plsA9 LYS 37 HD2 0.09 -0.01 0.03 -0.04 1.69 1.76 1plsA9 LYS 37 HD3 0.06 -0.00 0.03 -0.04 1.68 1.73 1plsA9 LYS 37 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1plsA9 LYS 37 HE3 0.05 0.11 0.05 -0.04 2.99 3.16 1plsA9 LYS 38 H 0.13 -0.04 0.19 -0.55 8.42 8.15 1plsA9 LYS 38 HA 0.10 0.28 0.72 -0.75 4.32 4.66 1plsA9 LYS 38 HB2 -0.01 0.02 0.09 -0.04 1.87 1.92 1plsA9 LYS 38 HB3 -0.13 -0.07 0.02 -0.04 1.79 1.56 1plsA9 LYS 38 HG2 -0.02 0.06 0.08 -0.04 1.46 1.54 1plsA9 LYS 38 HG3 0.01 0.05 -0.01 -0.04 1.46 1.46 1plsA9 LYS 38 HD2 -0.05 0.05 -0.00 -0.04 1.69 1.64 1plsA9 LYS 38 HD3 -0.13 -0.05 0.03 -0.04 1.68 1.49 1plsA9 LYS 38 HE2 -0.06 0.01 0.01 -0.04 2.99 2.92 1plsA9 LYS 38 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 1plsA9 LYS 39 H -0.52 0.19 0.10 -0.55 8.42 7.64 1plsA9 LYS 39 HA -3.45 0.09 0.30 -0.75 4.32 0.51 1plsA9 LYS 39 HB2 -1.19 0.03 0.11 -0.04 1.87 0.77 1plsA9 LYS 39 HB3 -0.53 -0.04 0.06 -0.04 1.79 1.24 1plsA9 LYS 39 HG2 -0.29 0.01 -0.22 -0.04 1.46 0.92 1plsA9 LYS 39 HG3 -0.38 0.03 0.06 -0.04 1.46 1.13 1plsA9 LYS 39 HD2 -0.23 -0.01 -0.02 -0.04 1.69 1.39 1plsA9 LYS 39 HD3 -0.09 0.05 -0.02 -0.04 1.68 1.58 1plsA9 LYS 39 HE2 -1.03 -0.02 0.03 -0.04 2.99 1.93 1plsA9 LYS 39 HE3 -0.42 -0.03 0.01 -0.04 2.99 2.51 1plsA9 SER 40 H -0.26 -0.09 -0.89 -0.55 8.46 6.67 1plsA9 SER 40 HA -0.50 0.11 0.42 -0.75 4.49 3.76 1plsA9 SER 40 HB2 -0.20 0.01 0.11 -0.04 3.95 3.82 1plsA9 SER 40 HB3 -0.29 0.06 0.06 -0.04 3.93 3.72 1plsA9 ASP 41 H -0.02 0.26 0.02 -0.55 8.40 8.12 1plsA9 ASP 41 HA -0.02 0.10 0.39 -0.75 4.63 4.34 1plsA9 ASP 41 HB2 0.13 -0.35 0.34 -0.04 2.71 2.78 1plsA9 ASP 41 HB3 0.18 0.11 0.13 -0.04 2.70 3.08 1plsA9 ASN 42 H -0.34 -0.08 -0.98 -0.55 8.53 6.58 1plsA9 ASN 42 HA -0.17 0.02 0.20 -0.75 4.76 4.05 1plsA9 ASN 42 HB2 -0.07 0.06 -0.23 -0.04 2.88 2.60 1plsA9 ASN 42 HB3 -0.02 0.06 0.31 -0.04 2.79 3.10 1plsA9 ASN 42 HD21 -0.09 0.00 0.01 -0.04 7.03 6.92 1plsA9 ASN 42 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.67 1plsA9 SER 43 H 0.08 -0.04 -0.82 -0.55 8.46 7.14 1plsA9 SER 43 HA 0.12 0.26 0.88 -0.75 4.49 4.99 1plsA9 SER 43 HB2 0.06 0.01 -0.07 -0.04 3.95 3.90 1plsA9 SER 43 HB3 0.09 -0.05 0.05 -0.04 3.93 3.99 1plsA9 PRO 44 HA -0.12 0.03 0.30 -0.51 4.44 4.14 1plsA9 PRO 44 HB2 -0.26 0.01 -0.16 -0.04 2.28 1.84 1plsA9 PRO 44 HB3 -0.33 -0.01 -0.10 -0.04 2.02 1.55 1plsA9 PRO 44 HG2 0.01 0.05 -0.01 -0.04 2.03 2.03 1plsA9 PRO 44 HG3 0.08 0.05 -0.03 -0.04 2.03 2.09 1plsA9 PRO 44 HD2 0.11 0.13 0.20 -0.04 3.68 4.08 1plsA9 PRO 44 HD3 0.29 0.21 -0.08 -0.04 3.65 4.03 1plsA9 LYS 45 H -0.14 0.51 0.40 -0.55 8.42 8.64 1plsA9 LYS 45 HA 0.02 0.18 0.84 -0.75 4.32 4.61 1plsA9 LYS 45 HB2 0.25 0.01 0.04 -0.04 1.87 2.14 1plsA9 LYS 45 HB3 0.09 -0.02 0.10 -0.04 1.79 1.91 1plsA9 LYS 45 HG2 0.13 0.02 0.25 -0.04 1.46 1.82 1plsA9 LYS 45 HG3 0.15 0.03 -0.02 -0.04 1.46 1.57 1plsA9 LYS 45 HD2 0.07 0.04 -0.11 -0.04 1.69 1.65 1plsA9 LYS 45 HD3 0.12 0.19 -0.09 -0.04 1.68 1.87 1plsA9 LYS 45 HE2 0.09 -0.06 -0.00 -0.04 2.99 2.97 1plsA9 LYS 45 HE3 0.09 0.02 -0.03 -0.04 2.99 3.03 1plsA9 GLY 46 H -0.55 0.19 0.25 -0.55 8.43 7.78 1plsA9 GLY 46 HA2 -0.07 0.15 0.64 -0.51 4.01 4.22 1plsA9 GLY 46 HA3 0.20 0.02 0.27 -0.51 4.01 3.99 1plsA9 MET 47 H -0.12 0.24 0.15 -0.55 8.47 8.19 1plsA9 MET 47 HA -0.44 0.19 1.02 -0.75 4.52 4.54 1plsA9 MET 47 HB2 -0.12 -0.05 0.05 -0.04 2.15 1.98 1plsA9 MET 47 HB3 -0.16 0.15 0.11 -0.04 2.03 2.09 1plsA9 MET 47 HG2 -0.31 -0.02 -0.08 -0.04 2.63 2.17 1plsA9 MET 47 HG3 -0.30 -0.21 -0.62 -0.04 2.56 1.38 1plsA9 MET 47 HE3 -0.09 -0.00 -0.17 -0.04 2.10 1.80 1plsA9 ILE 48 H -0.08 0.26 0.15 -0.55 8.25 8.03 1plsA9 ILE 48 HA -0.13 0.18 0.76 -0.75 4.18 4.23 1plsA9 ILE 48 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 1plsA9 ILE 48 HG12 0.14 -0.04 -0.06 -0.04 1.49 1.49 1plsA9 ILE 48 HG13 0.14 0.01 -0.12 -0.04 1.21 1.19 1plsA9 ILE 48 HG23 -0.10 0.01 -0.13 -0.04 0.93 0.67 1plsA9 ILE 48 HD13 0.00 0.03 -0.36 -0.04 0.88 0.51 1plsA9 PRO 49 HA -0.05 0.10 0.49 -0.51 4.44 4.48 1plsA9 PRO 49 HB2 -0.01 -0.07 0.08 -0.04 2.28 2.24 1plsA9 PRO 49 HB3 -0.02 0.12 0.11 -0.04 2.02 2.19 1plsA9 PRO 49 HG2 -0.02 -0.17 0.18 -0.04 2.03 1.98 1plsA9 PRO 49 HG3 -0.01 0.10 0.13 -0.04 2.03 2.21 1plsA9 PRO 49 HD2 -0.09 0.01 0.31 -0.04 3.68 3.87 1plsA9 PRO 49 HD3 -0.05 0.49 0.29 -0.04 3.65 4.34 1plsA9 LEU 50 H -0.05 0.23 0.18 -0.55 8.37 8.18 1plsA9 LEU 50 HA -0.03 0.04 0.28 -0.75 4.35 3.88 1plsA9 LEU 50 HB2 -0.07 0.01 -0.03 -0.04 1.64 1.51 1plsA9 LEU 50 HB3 -0.03 0.08 -0.02 -0.04 1.64 1.64 1plsA9 LEU 50 HG -0.04 -0.05 -0.06 -0.04 1.64 1.45 1plsA9 LEU 50 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1plsA9 LEU 50 HD23 -0.04 0.03 -0.20 -0.04 0.89 0.63 1plsA9 LYS 51 H 0.01 -0.12 -0.75 -0.55 8.42 7.00 1plsA9 LYS 51 HA 0.07 0.10 0.27 -0.75 4.32 4.01 1plsA9 LYS 51 HB2 0.04 -0.07 0.04 -0.04 1.87 1.83 1plsA9 LYS 51 HB3 0.03 -0.10 0.06 -0.04 1.79 1.74 1plsA9 LYS 51 HG2 0.04 0.01 -0.04 -0.04 1.46 1.43 1plsA9 LYS 51 HG3 0.08 0.08 0.01 -0.04 1.46 1.59 1plsA9 LYS 51 HD2 0.09 0.04 -0.02 -0.04 1.69 1.75 1plsA9 LYS 51 HD3 0.07 -0.06 -0.00 -0.04 1.68 1.64 1plsA9 LYS 51 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1plsA9 LYS 51 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1plsA9 GLY 52 H 0.01 -0.02 -0.15 -0.55 8.43 7.72 1plsA9 GLY 52 HA2 0.01 0.25 0.63 -0.51 4.01 4.39 1plsA9 GLY 52 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 1plsA9 SER 53 H -0.02 0.23 -0.06 -0.55 8.46 8.07 1plsA9 SER 53 HA -0.02 0.28 0.71 -0.75 4.49 4.70 1plsA9 SER 53 HB2 -0.06 0.03 -0.19 -0.04 3.95 3.68 1plsA9 SER 53 HB3 -0.06 -0.11 -0.10 -0.04 3.93 3.61 1plsA9 THR 54 H -0.03 -0.00 0.03 -0.55 8.28 7.73 1plsA9 THR 54 HA -0.05 0.26 0.87 -0.75 4.39 4.72 1plsA9 THR 54 HB -0.01 0.15 -0.06 -0.04 4.32 4.36 1plsA9 THR 54 HG23 0.00 -0.06 -0.19 -0.04 1.22 0.93 1plsA9 LEU 55 H -0.08 0.26 0.03 -0.55 8.37 8.03 1plsA9 LEU 55 HA -0.23 0.09 0.83 -0.75 4.35 4.29 1plsA9 LEU 55 HB2 -0.32 -0.00 -0.18 -0.04 1.64 1.10 1plsA9 LEU 55 HB3 -0.18 0.04 0.10 -0.04 1.64 1.55 1plsA9 LEU 55 HG -0.52 -0.03 -0.07 -0.04 1.64 0.98 1plsA9 LEU 55 HD13 -0.15 0.01 -0.36 -0.04 0.93 0.39 1plsA9 LEU 55 HD23 -1.09 0.00 -0.18 -0.04 0.89 -0.42 1plsA9 THR 56 H 0.03 0.43 -0.02 -0.55 8.28 8.17 1plsA9 THR 56 HA 0.02 0.11 0.72 -0.75 4.39 4.48 1plsA9 THR 56 HB 0.11 0.02 0.30 -0.04 4.32 4.71 1plsA9 THR 56 HG23 0.08 -0.02 0.01 -0.04 1.22 1.25 1plsA9 SER 57 H 0.05 0.21 0.18 -0.55 8.46 8.34 1plsA9 SER 57 HA 0.15 -0.09 0.71 -0.75 4.49 4.51 1plsA9 SER 57 HB2 0.03 0.02 -0.06 -0.04 3.95 3.89 1plsA9 SER 57 HB3 0.08 0.01 -0.07 -0.04 3.93 3.90 1plsA9 PRO 58 HA 0.15 0.06 0.34 -0.51 4.44 4.49 1plsA9 PRO 58 HB2 0.10 -0.13 0.17 -0.04 2.28 2.38 1plsA9 PRO 58 HB3 0.11 0.08 0.13 -0.04 2.02 2.30 1plsA9 PRO 58 HG2 0.07 0.10 -0.03 -0.04 2.03 2.12 1plsA9 PRO 58 HG3 0.06 0.05 0.02 -0.04 2.03 2.12 1plsA9 PRO 58 HD2 0.06 0.10 0.27 -0.04 3.68 4.07 1plsA9 PRO 58 HD3 0.07 0.07 0.20 -0.04 3.65 3.96 1plsA9 CYS 59 H 0.16 0.12 0.18 -0.55 8.50 8.41 1plsA9 CYS 59 HA 0.17 0.20 0.73 -0.75 4.58 4.93 1plsA9 CYS 59 HB2 0.30 -0.09 -0.06 -0.04 2.97 3.08 1plsA9 CYS 59 HB3 0.27 -0.00 -0.25 -0.04 2.97 2.95 1plsA9 GLN 60 H 0.32 0.09 0.04 -0.55 8.47 8.38 1plsA9 GLN 60 HA 0.13 0.24 0.42 -0.75 4.36 4.39 1plsA9 GLN 60 HB2 0.32 0.07 0.14 -0.04 2.15 2.64 1plsA9 GLN 60 HB3 0.35 -0.11 0.19 -0.04 2.02 2.41 1plsA9 GLN 60 HG2 0.10 0.08 0.12 -0.04 2.40 2.66 1plsA9 GLN 60 HG3 0.14 0.09 0.05 -0.04 2.39 2.62 1plsA9 GLN 60 HE21 0.06 0.05 0.03 -0.04 6.97 7.07 1plsA9 GLN 60 HE22 0.08 0.05 0.02 -0.04 7.69 7.80 1plsA9 ASP 61 H 0.07 0.20 0.12 -0.55 8.40 8.24 1plsA9 ASP 61 HA -0.04 0.16 0.41 -0.75 4.63 4.40 1plsA9 ASP 61 HB2 -0.12 -0.02 0.13 -0.04 2.71 2.65 1plsA9 ASP 61 HB3 -0.28 0.05 0.02 -0.04 2.70 2.45 1plsA9 PHE 62 H 0.19 -0.06 -0.82 -0.55 8.34 7.09 1plsA9 PHE 62 HA -0.14 0.20 0.57 -0.75 4.62 4.50 1plsA9 PHE 62 HB2 0.16 -0.08 -0.06 -0.04 3.15 3.13 1plsA9 PHE 62 HB3 -0.30 0.04 -0.09 -0.04 3.06 2.67 1plsA9 PHE 62 HD2 -0.22 -0.04 -0.04 -0.04 7.28 6.94 1plsA9 PHE 62 HE2 -0.14 0.02 -0.07 -0.04 7.38 7.15 1plsA9 PHE 62 HZ 0.13 0.09 -0.10 -0.04 7.32 7.40 1plsA9 GLY 63 H 0.14 0.34 -0.39 -0.55 8.43 7.97 1plsA9 GLY 63 HA2 0.06 0.11 0.54 -0.51 4.01 4.21 1plsA9 GLY 63 HA3 0.10 -0.15 0.34 -0.51 4.01 3.79 1plsA9 LYS 64 H -0.01 0.09 -0.52 -0.55 8.42 7.43 1plsA9 LYS 64 HA -0.03 0.09 0.42 -0.75 4.32 4.05 1plsA9 LYS 64 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.78 1plsA9 LYS 64 HB3 -0.06 0.02 -0.02 -0.04 1.79 1.69 1plsA9 LYS 64 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.42 1plsA9 LYS 64 HG3 -0.01 0.03 0.05 -0.04 1.46 1.48 1plsA9 LYS 64 HD2 -0.00 0.02 -0.04 -0.04 1.69 1.63 1plsA9 LYS 64 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1plsA9 LYS 64 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1plsA9 LYS 64 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1plsA9 ARG 65 H -0.07 0.09 -1.02 -0.55 8.46 6.91 1plsA9 ARG 65 HA -0.11 0.15 0.80 -0.75 4.34 4.42 1plsA9 ARG 65 HB2 -0.11 0.11 0.16 -0.04 1.90 2.02 1plsA9 ARG 65 HB3 -0.13 -0.05 0.09 -0.04 1.80 1.67 1plsA9 ARG 65 HG2 -0.11 0.06 -0.10 -0.04 1.67 1.48 1plsA9 ARG 65 HG3 -0.15 0.09 -0.05 -0.04 1.67 1.51 1plsA9 ARG 65 HD2 -0.10 -0.04 0.00 -0.04 3.22 3.05 1plsA9 ARG 65 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.07 1plsA9 MET 66 H -0.18 0.08 0.05 -0.55 8.47 7.87 1plsA9 MET 66 HA -0.37 0.18 0.66 -0.75 4.52 4.23 1plsA9 MET 66 HB2 -0.19 0.01 0.06 -0.04 2.15 1.99 1plsA9 MET 66 HB3 -0.16 0.03 0.15 -0.04 2.03 2.01 1plsA9 MET 66 HG2 -0.16 0.04 -0.09 -0.04 2.63 2.38 1plsA9 MET 66 HG3 -0.20 -0.03 0.05 -0.04 2.56 2.34 1plsA9 MET 66 HE3 -0.13 -0.00 -0.02 -0.04 2.10 1.91 1plsA9 PHE 67 H -0.08 0.18 0.04 -0.55 8.34 7.93 1plsA9 PHE 67 HA 0.04 0.23 0.80 -0.75 4.62 4.93 1plsA9 PHE 67 HB2 0.02 0.04 -0.00 -0.04 3.15 3.17 1plsA9 PHE 67 HB3 0.08 -0.05 -0.03 -0.04 3.06 3.01 1plsA9 PHE 67 HD2 0.07 0.12 -0.09 -0.04 7.28 7.33 1plsA9 PHE 67 HE2 0.08 -0.01 0.01 -0.04 7.38 7.41 1plsA9 PHE 67 HZ 0.06 0.02 0.01 -0.04 7.32 7.37 1plsA9 VAL 68 H 0.11 0.36 0.05 -0.55 8.24 8.20 1plsA9 VAL 68 HA 0.07 0.23 1.09 -0.75 4.13 4.77 1plsA9 VAL 68 HB -0.32 -0.03 -0.20 -0.04 2.12 1.53 1plsA9 VAL 68 HG13 -0.00 -0.05 -0.31 -0.04 0.97 0.57 1plsA9 VAL 68 HG23 0.18 -0.00 -0.27 -0.04 0.95 0.81 1plsA9 PHE 69 H -0.17 0.40 0.26 -0.55 8.34 8.28 1plsA9 PHE 69 HA 0.13 0.18 0.87 -0.75 4.62 5.04 1plsA9 PHE 69 HB2 0.02 0.35 0.05 -0.04 3.15 3.53 1plsA9 PHE 69 HB3 0.04 -0.08 -0.09 -0.04 3.06 2.89 1plsA9 PHE 69 HD2 -0.09 -0.01 -0.45 -0.04 7.28 6.68 1plsA9 PHE 69 HE2 -1.29 -0.05 -0.17 -0.04 7.38 5.83 1plsA9 PHE 69 HZ -0.81 -0.00 -0.18 -0.04 7.32 6.29 1plsA9 LYS 70 H 0.37 0.58 0.17 -0.55 8.42 8.99 1plsA9 LYS 70 HA 0.19 0.47 1.15 -0.75 4.32 5.38 1plsA9 LYS 70 HB2 0.13 -0.13 0.03 -0.04 1.87 1.86 1plsA9 LYS 70 HB3 0.15 0.04 0.20 -0.04 1.79 2.13 1plsA9 LYS 70 HG2 0.00 0.10 -0.15 -0.04 1.46 1.37 1plsA9 LYS 70 HG3 -0.09 -0.06 -0.01 -0.04 1.46 1.26 1plsA9 LYS 70 HD2 0.07 -0.04 0.02 -0.04 1.69 1.70 1plsA9 LYS 70 HD3 0.02 0.03 -0.15 -0.04 1.68 1.54 1plsA9 LYS 70 HE2 0.08 -0.05 -0.04 -0.04 2.99 2.94 1plsA9 LYS 70 HE3 0.05 0.05 -0.05 -0.04 2.99 2.99 1plsA9 ILE 71 H 0.38 0.33 0.23 -0.55 8.25 8.64 1plsA9 ILE 71 HA 0.05 0.24 0.75 -0.75 4.18 4.47 1plsA9 ILE 71 HB 0.32 -0.06 0.07 -0.04 1.89 2.17 1plsA9 ILE 71 HG12 -0.23 0.25 0.03 -0.04 1.49 1.50 1plsA9 ILE 71 HG13 -0.40 -0.14 -0.08 -0.04 1.21 0.56 1plsA9 ILE 71 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.66 1plsA9 ILE 71 HD13 -0.16 -0.02 -0.14 -0.04 0.88 0.52 1plsA9 THR 72 H 0.01 0.26 0.18 -0.55 8.28 8.18 1plsA9 THR 72 HA 0.09 0.40 0.77 -0.75 4.39 4.89 1plsA9 THR 72 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 1plsA9 THR 72 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 1plsA9 THR 73 H 0.13 0.51 0.11 -0.55 8.28 8.48 1plsA9 THR 73 HA -0.02 0.01 0.39 -0.75 4.39 4.01 1plsA9 THR 73 HB 0.01 0.02 0.19 -0.04 4.32 4.49 1plsA9 THR 73 HG23 0.07 0.06 0.08 -0.04 1.22 1.39 1plsA9 THR 74 H 0.00 0.03 0.02 -0.55 8.28 7.78 1plsA9 THR 74 HA 0.01 0.27 0.56 -0.75 4.39 4.47 1plsA9 THR 74 HB 0.01 0.02 0.26 -0.04 4.32 4.57 1plsA9 THR 74 HG23 0.01 -0.06 0.02 -0.04 1.22 1.15 1plsA9 LYS 75 H 0.02 -0.07 -0.70 -0.55 8.42 7.12 1plsA9 LYS 75 HA 0.01 0.17 0.53 -0.75 4.32 4.28 1plsA9 LYS 75 HB2 0.03 -0.08 0.00 -0.04 1.87 1.78 1plsA9 LYS 75 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 1plsA9 LYS 75 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1plsA9 LYS 75 HG3 0.01 0.04 -0.08 -0.04 1.46 1.39 1plsA9 LYS 75 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1plsA9 LYS 75 HD3 0.02 -0.07 0.00 -0.04 1.68 1.59 1plsA9 LYS 75 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1plsA9 LYS 75 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1plsA9 GLN 76 H 0.02 0.41 -0.71 -0.55 8.47 7.64 1plsA9 GLN 76 HA 0.01 0.03 0.20 -0.75 4.36 3.85 1plsA9 GLN 76 HB2 0.01 -0.00 -0.51 -0.04 2.15 1.60 1plsA9 GLN 76 HB3 0.00 -0.00 0.30 -0.04 2.02 2.28 1plsA9 GLN 76 HG2 0.01 0.00 0.02 -0.04 2.40 2.38 1plsA9 GLN 76 HG3 0.00 -0.00 -0.02 -0.04 2.39 2.33 1plsA9 GLN 76 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 1plsA9 GLN 76 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 1plsA9 GLN 77 H 0.05 0.16 -0.23 -0.55 8.47 7.90 1plsA9 GLN 77 HA -0.01 0.18 0.93 -0.75 4.36 4.72 1plsA9 GLN 77 HB2 0.03 0.09 -0.11 -0.04 2.15 2.11 1plsA9 GLN 77 HB3 0.13 -0.17 0.06 -0.04 2.02 1.99 1plsA9 GLN 77 HG2 -0.06 -0.01 -0.16 -0.04 2.40 2.13 1plsA9 GLN 77 HG3 -0.12 0.05 -0.00 -0.04 2.39 2.27 1plsA9 GLN 77 HE21 -0.31 0.02 0.01 -0.04 6.97 6.65 1plsA9 GLN 77 HE22 -0.04 -0.01 0.03 -0.04 7.69 7.63 1plsA9 ASP 78 H -0.06 0.13 0.11 -0.55 8.40 8.03 1plsA9 ASP 78 HA 0.02 0.32 0.62 -0.75 4.63 4.84 1plsA9 ASP 78 HB2 -0.21 -0.03 0.03 -0.04 2.71 2.46 1plsA9 ASP 78 HB3 -0.21 -0.05 0.06 -0.04 2.70 2.46 1plsA9 HIS 79 H -0.02 0.26 0.24 -0.55 8.41 8.35 1plsA9 HIS 79 HA -0.13 0.16 0.77 -0.75 4.63 4.68 1plsA9 HIS 79 HB2 0.10 -0.09 0.02 -0.04 3.26 3.25 1plsA9 HIS 79 HB3 0.09 -0.01 -0.14 -0.04 3.20 3.09 1plsA9 HIS 79 HD2 0.01 0.24 -0.42 -0.04 6.97 6.76 1plsA9 HIS 79 HE1 0.12 -0.05 -0.05 -0.04 7.75 7.72 1plsA9 PHE 80 H -0.17 0.25 0.11 -0.55 8.34 7.98 1plsA9 PHE 80 HA 0.04 0.16 0.83 -0.75 4.62 4.89 1plsA9 PHE 80 HB2 -0.67 0.17 0.32 -0.04 3.15 2.93 1plsA9 PHE 80 HB3 -1.55 -0.04 0.11 -0.04 3.06 1.55 1plsA9 PHE 80 HD2 0.01 0.13 0.03 -0.04 7.28 7.42 1plsA9 PHE 80 HE2 0.18 -0.07 -0.03 -0.04 7.38 7.42 1plsA9 PHE 80 HZ 0.21 -0.02 -0.02 -0.04 7.32 7.45 1plsA9 PHE 81 H 0.08 0.55 0.31 -0.55 8.34 8.73 1plsA9 PHE 81 HA -0.30 0.20 0.93 -0.75 4.62 4.70 1plsA9 PHE 81 HB2 -0.55 0.00 -0.24 -0.04 3.15 2.33 1plsA9 PHE 81 HB3 -2.44 0.01 0.05 -0.04 3.06 0.63 1plsA9 PHE 81 HD2 -0.39 -0.04 -0.43 -0.04 7.28 6.37 1plsA9 PHE 81 HE2 -0.24 -0.04 -0.23 -0.04 7.38 6.83 1plsA9 PHE 81 HZ -1.11 -0.04 -0.16 -0.04 7.32 5.97 1plsA9 GLN 82 H -0.48 0.37 0.20 -0.55 8.47 8.02 1plsA9 GLN 82 HA -0.05 0.21 1.12 -0.75 4.36 4.89 1plsA9 GLN 82 HB2 0.03 0.01 -0.03 -0.04 2.15 2.12 1plsA9 GLN 82 HB3 -0.16 -0.01 0.05 -0.04 2.02 1.86 1plsA9 GLN 82 HG2 -0.19 0.19 -0.10 -0.04 2.40 2.25 1plsA9 GLN 82 HG3 -0.74 -0.07 -0.14 -0.04 2.39 1.40 1plsA9 GLN 82 HE21 -0.10 -0.17 -0.05 -0.04 6.97 6.60 1plsA9 GLN 82 HE22 -0.11 0.02 0.02 -0.04 7.69 7.58 1plsA9 ALA 83 H 0.02 0.50 0.22 -0.55 8.40 8.59 1plsA9 ALA 83 HA -0.37 0.17 0.82 -0.75 4.34 4.20 1plsA9 ALA 83 HB3 0.18 -0.02 -0.00 -0.04 1.41 1.53 1plsA9 ALA 84 H -0.09 0.02 0.05 -0.55 8.40 7.84 1plsA9 ALA 84 HA 0.00 0.25 0.84 -0.75 4.34 4.68 1plsA9 ALA 84 HB3 -0.34 0.01 0.16 -0.04 1.41 1.20 1plsA9 PHE 85 H -1.30 0.01 0.15 -0.55 8.34 6.65 1plsA9 PHE 85 HA 0.32 0.32 0.84 -0.75 4.62 5.35 1plsA9 PHE 85 HB2 0.05 -0.12 0.15 -0.04 3.15 3.19 1plsA9 PHE 85 HB3 0.13 0.15 0.10 -0.04 3.06 3.39 1plsA9 PHE 85 HD2 0.06 -0.04 -0.04 -0.04 7.28 7.22 1plsA9 PHE 85 HE2 0.08 0.07 0.05 -0.04 7.38 7.54 1plsA9 PHE 85 HZ 0.10 0.09 0.05 -0.04 7.32 7.52 1plsA9 LEU 86 H 0.10 0.22 0.14 -0.55 8.37 8.29 1plsA9 LEU 86 HA -1.41 0.11 0.38 -0.75 4.35 2.68 1plsA9 LEU 86 HB2 -0.58 0.12 0.12 -0.04 1.64 1.25 1plsA9 LEU 86 HB3 -0.09 -0.05 0.19 -0.04 1.64 1.65 1plsA9 LEU 86 HG -0.25 -0.04 -0.13 -0.04 1.64 1.18 1plsA9 LEU 86 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.91 1plsA9 LEU 86 HD23 -0.02 -0.04 -0.18 -0.04 0.89 0.61 1plsA9 GLU 87 H 0.11 0.12 -0.04 -0.55 8.60 8.25 1plsA9 GLU 87 HA 0.03 0.11 0.32 -0.75 4.29 3.99 1plsA9 GLU 87 HB2 0.12 0.07 0.11 -0.04 2.09 2.35 1plsA9 GLU 87 HB3 0.46 -0.14 0.12 -0.04 1.99 2.39 1plsA9 GLU 87 HG2 0.11 0.06 -0.02 -0.04 2.34 2.45 1plsA9 GLU 87 HG3 0.14 0.01 -0.26 -0.04 2.34 2.19 1plsA9 GLU 88 H 0.21 0.06 -0.14 -0.55 8.60 8.19 1plsA9 GLU 88 HA -0.04 0.08 0.34 -0.75 4.29 3.92 1plsA9 GLU 88 HB2 -0.77 -0.01 0.15 -0.04 2.09 1.42 1plsA9 GLU 88 HB3 -0.35 -0.08 0.05 -0.04 1.99 1.57 1plsA9 GLU 88 HG2 0.29 -0.02 0.01 -0.04 2.34 2.58 1plsA9 GLU 88 HG3 -0.12 0.04 0.11 -0.04 2.34 2.32 1plsA9 ARG 89 H -0.08 0.36 -0.62 -0.55 8.46 7.56 1plsA9 ARG 89 HA 0.28 -0.07 0.38 -0.75 4.34 4.18 1plsA9 ARG 89 HB2 -0.18 0.10 0.07 -0.04 1.90 1.85 1plsA9 ARG 89 HB3 -0.21 0.12 0.27 -0.04 1.80 1.93 1plsA9 ARG 89 HG2 0.19 -0.10 -0.17 -0.04 1.67 1.55 1plsA9 ARG 89 HG3 0.22 0.00 -0.12 -0.04 1.67 1.73 1plsA9 ARG 89 HD2 0.19 0.00 -0.15 -0.04 3.22 3.22 1plsA9 ARG 89 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12 1plsA9 ASP 90 H -0.05 0.57 0.10 -0.55 8.40 8.47 1plsA9 ASP 90 HA 0.01 -0.02 0.31 -0.75 4.63 4.17 1plsA9 ASP 90 HB2 -0.03 0.05 0.12 -0.04 2.71 2.80 1plsA9 ASP 90 HB3 -0.02 0.03 -0.07 -0.04 2.70 2.59 1plsA9 ALA 91 H 0.00 0.31 -0.89 -0.55 8.40 7.28 1plsA9 ALA 91 HA -0.10 0.05 0.42 -0.75 4.34 3.95 1plsA9 ALA 91 HB3 -0.20 0.03 0.07 -0.04 1.41 1.27 1plsA9 TRP 92 H 0.19 0.62 0.07 -0.55 7.97 8.31 1plsA9 TRP 92 HA 0.02 0.01 0.48 -0.75 4.62 4.37 1plsA9 TRP 92 HB2 0.16 0.14 0.21 -0.04 3.23 3.69 1plsA9 TRP 92 HB3 0.10 -0.04 -0.09 -0.04 3.23 3.15 1plsA9 TRP 92 HD1 0.06 0.10 -0.12 -0.04 7.22 7.21 1plsA9 TRP 92 HE1 -0.11 -0.05 -0.07 -0.04 10.20 9.93 1plsA9 TRP 92 HE3 0.21 -0.01 -0.10 -0.04 7.59 7.65 1plsA9 TRP 92 HZ2 -0.37 -0.06 -0.23 -0.04 7.44 6.75 1plsA9 TRP 92 HZ3 0.03 -0.06 -0.34 -0.04 7.13 6.71 1plsA9 TRP 92 HH2 -0.37 0.04 -0.15 -0.04 7.19 6.67 1plsA9 VAL 93 H 0.15 0.58 0.01 -0.55 8.24 8.42 1plsA9 VAL 93 HA -0.33 0.01 0.33 -0.75 4.13 3.39 1plsA9 VAL 93 HB -0.15 0.04 -0.10 -0.04 2.12 1.87 1plsA9 VAL 93 HG13 -0.37 0.00 -0.12 -0.04 0.97 0.44 1plsA9 VAL 93 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1plsA9 ARG 94 H -0.03 0.35 -0.61 -0.55 8.46 7.62 1plsA9 ARG 94 HA -0.06 0.08 0.57 -0.75 4.34 4.17 1plsA9 ARG 94 HB2 -0.05 -0.07 0.06 -0.04 1.90 1.80 1plsA9 ARG 94 HB3 -0.04 0.10 0.13 -0.04 1.80 1.94 1plsA9 ARG 94 HG2 -0.07 0.05 0.24 -0.04 1.67 1.85 1plsA9 ARG 94 HG3 -0.07 -0.07 -0.28 -0.04 1.67 1.21 1plsA9 ARG 94 HD2 -0.05 -0.06 -0.07 -0.04 3.22 3.00 1plsA9 ARG 94 HD3 -0.05 -0.04 -0.40 -0.04 3.22 2.69 1plsA9 ASP 95 H -0.06 0.33 -0.32 -0.55 8.40 7.80 1plsA9 ASP 95 HA -0.06 0.11 0.64 -0.75 4.63 4.56 1plsA9 ASP 95 HB2 -0.13 0.31 0.27 -0.04 2.71 3.12 1plsA9 ASP 95 HB3 -0.07 -0.10 -0.03 -0.04 2.70 2.46 1plsA9 ILE 96 H -0.03 0.54 -0.03 -0.55 8.25 8.17 1plsA9 ILE 96 HA -0.02 0.10 0.45 -0.75 4.18 3.96 1plsA9 ILE 96 HB -0.14 0.07 0.03 -0.04 1.89 1.81 1plsA9 ILE 96 HG12 0.09 -0.01 -0.05 -0.04 1.49 1.47 1plsA9 ILE 96 HG13 0.16 0.02 -0.02 -0.04 1.21 1.33 1plsA9 ILE 96 HG23 -0.09 0.00 -0.22 -0.04 0.93 0.58 1plsA9 ILE 96 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.83 1plsA9 ASN 97 H -0.11 0.28 -0.35 -0.55 8.53 7.81 1plsA9 ASN 97 HA -0.09 0.08 0.41 -0.75 4.76 4.40 1plsA9 ASN 97 HB2 -0.15 0.01 0.09 -0.04 2.88 2.79 1plsA9 ASN 97 HB3 -0.09 0.06 0.08 -0.04 2.79 2.80 1plsA9 ASN 97 HD21 -0.09 -0.02 0.00 -0.04 7.03 6.88 1plsA9 ASN 97 HD22 -0.06 0.02 0.01 -0.04 7.74 7.67 1plsA9 LYS 98 H -0.06 0.17 -0.57 -0.55 8.42 7.41 1plsA9 LYS 98 HA -0.04 0.07 0.44 -0.75 4.32 4.04 1plsA9 LYS 98 HB2 -0.05 0.19 0.19 -0.04 1.87 2.17 1plsA9 LYS 98 HB3 -0.04 -0.05 0.20 -0.04 1.79 1.86 1plsA9 LYS 98 HG2 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1plsA9 LYS 98 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.36 1plsA9 LYS 98 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.51 1plsA9 LYS 98 HD3 -0.03 -0.02 -0.35 -0.04 1.68 1.24 1plsA9 LYS 98 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1plsA9 LYS 98 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.85 1plsA9 ALA 99 H -0.04 0.49 -0.09 -0.55 8.40 8.21 1plsA9 ALA 99 HA -0.03 0.02 0.38 -0.75 4.34 3.95 1plsA9 ALA 99 HB3 -0.03 0.01 0.12 -0.04 1.41 1.47 1plsA9 ILE 100 H -0.04 0.31 -0.57 -0.55 8.25 7.40 1plsA9 ILE 100 HA -0.03 0.02 0.47 -0.75 4.18 3.89 1plsA9 ILE 100 HB -0.05 0.07 0.12 -0.04 1.89 1.99 1plsA9 ILE 100 HG12 -0.04 -0.11 -0.01 -0.04 1.49 1.29 1plsA9 ILE 100 HG13 -0.04 0.06 0.05 -0.04 1.21 1.23 1plsA9 ILE 100 HG23 -0.03 0.05 -0.10 -0.04 0.93 0.81 1plsA9 ILE 100 HD13 -0.07 -0.05 -0.24 -0.04 0.88 0.48 1plsA9 LYS 101 H -0.03 0.47 -0.22 -0.55 8.42 8.08 1plsA9 LYS 101 HA -0.01 0.02 0.42 -0.75 4.32 3.99 1plsA9 LYS 101 HB2 -0.03 0.12 0.20 -0.04 1.87 2.12 1plsA9 LYS 101 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 1plsA9 LYS 101 HG2 -0.03 0.03 0.08 -0.04 1.46 1.50 1plsA9 LYS 101 HG3 -0.03 -0.07 0.04 -0.04 1.46 1.36 1plsA9 LYS 101 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.62 1plsA9 LYS 101 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 1plsA9 LYS 101 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1plsA9 LYS 101 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1plsA9 CYS 102 H -0.02 0.25 -0.92 -0.55 8.50 7.26 1plsA9 CYS 102 HA -0.02 0.10 0.70 -0.75 4.58 4.60 1plsA9 CYS 102 HB2 -0.02 0.05 0.03 -0.04 2.97 2.99 1plsA9 CYS 102 HB3 -0.02 0.09 0.10 -0.04 2.97 3.09 1plsA9 ILE 103 H -0.02 0.48 0.13 -0.55 8.25 8.30 1plsA9 ILE 103 HA -0.02 0.09 0.64 -0.75 4.18 4.13 1plsA9 ILE 103 HB -0.02 0.08 0.21 -0.04 1.89 2.12 1plsA9 ILE 103 HG12 -0.02 -0.02 0.09 -0.04 1.49 1.50 1plsA9 ILE 103 HG13 -0.04 0.11 0.13 -0.04 1.21 1.38 1plsA9 ILE 103 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 1plsA9 ILE 103 HD13 -0.12 -0.00 0.08 -0.04 0.88 0.79 1plsA9 GLU 104 H -0.01 0.45 -0.13 -0.55 8.60 8.37 1plsA9 GLU 104 HA 0.05 0.08 0.46 -0.75 4.29 4.13 1plsA9 GLU 104 HB2 0.01 0.02 0.07 -0.04 2.09 2.14 1plsA9 GLU 104 HB3 0.05 -0.09 0.11 -0.04 1.99 2.02 1plsA9 GLU 104 HG2 0.04 0.09 0.12 -0.04 2.34 2.55 1plsA9 GLU 104 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 1plsA9 GLY 105 H -0.04 0.16 -0.95 -0.55 8.43 7.06 1plsA9 GLY 105 HA2 -0.01 0.12 0.76 -0.51 4.01 4.38 1plsA9 GLY 105 HA3 -0.01 0.01 0.26 -0.51 4.01 3.76 1plsA9 LEU 106 H -0.11 0.26 -0.29 -0.55 8.37 7.69 1plsA9 LEU 106 HA -0.04 0.07 0.82 -0.75 4.35 4.45 1plsA9 LEU 106 HB2 -0.04 0.09 0.36 -0.04 1.64 2.01 1plsA9 LEU 106 HB3 -0.02 -0.05 0.32 -0.04 1.64 1.85 1plsA9 LEU 106 HG -0.02 0.05 0.02 -0.04 1.64 1.66 1plsA9 LEU 106 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1plsA9 LEU 106 HD23 -0.01 -0.03 0.05 -0.04 0.89 0.86 1plsA9 GLU 107 H -0.08 0.22 -0.50 -0.55 8.60 7.70 1plsA9 GLU 107 HA -0.01 -0.03 0.29 -0.75 4.29 3.79 1plsA9 GLU 107 HB2 0.00 0.26 -0.11 -0.04 2.09 2.20 1plsA9 GLU 107 HB3 0.05 -0.12 0.08 -0.04 1.99 1.97 1plsA9 GLU 107 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 1plsA9 GLU 107 HG3 -0.00 0.01 -0.20 -0.04 2.34 2.11 1plsA9 HIS 108 H 0.10 0.08 0.03 -0.55 8.41 8.07 1plsA9 HIS 108 HA -0.00 0.32 0.84 -0.75 4.63 5.04 1plsA9 HIS 108 HB2 -0.02 -0.05 0.13 -0.04 3.26 3.28 1plsA9 HIS 108 HB3 -0.03 -0.04 0.20 -0.04 3.20 3.29 1plsA9 HIS 108 HD2 -0.00 -0.04 -0.02 -0.04 6.97 6.86 1plsA9 HIS 108 HE1 0.00 0.06 -0.07 -0.04 7.75 7.69 1plsA9 HIS 109 H 0.10 0.30 -0.26 -0.55 8.41 8.00 1plsA9 HIS 109 HA 0.05 0.12 0.81 -0.75 4.63 4.85 1plsA9 HIS 109 HB2 0.02 -0.06 0.08 -0.04 3.26 3.27 1plsA9 HIS 109 HB3 0.03 0.05 0.23 -0.04 3.20 3.47 1plsA9 HIS 109 HD2 0.04 -0.02 -0.10 -0.04 6.97 6.84 1plsA9 HIS 109 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1plsA9 HIS 110 H 0.10 0.25 -0.25 -0.55 8.41 7.96 1plsA9 HIS 110 HA -0.20 0.04 0.27 -0.75 4.63 3.99 1plsA9 HIS 110 HB2 0.10 -0.01 -0.32 -0.04 3.26 2.99 1plsA9 HIS 110 HB3 0.06 -0.14 0.06 -0.04 3.20 3.14 1plsA9 HIS 110 HD2 0.03 0.01 -0.06 -0.04 6.97 6.90 1plsA9 HIS 110 HE1 -0.01 0.01 0.00 -0.04 7.75 7.71 1plsA9 HIS 111 H -0.22 0.09 0.04 -0.55 8.41 7.78 1plsA9 HIS 111 HA 0.05 0.28 0.85 -0.75 4.63 5.06 1plsA9 HIS 111 HB2 -0.08 -0.04 0.07 -0.04 3.26 3.18 1plsA9 HIS 111 HB3 0.00 0.02 0.21 -0.04 3.20 3.40 1plsA9 HIS 111 HD2 -0.12 -0.04 -0.03 -0.04 6.97 6.73 1plsA9 HIS 111 HE1 -0.03 0.10 -0.06 -0.04 7.75 7.72 1plsA9 HIS 112 H 0.24 0.14 -0.25 -0.55 8.41 8.00 1plsA9 HIS 112 HA 0.11 -0.05 0.36 -0.75 4.63 4.30 1plsA9 HIS 112 HB2 0.07 0.01 -0.17 -0.04 3.26 3.13 1plsA9 HIS 112 HB3 0.09 0.25 0.22 -0.04 3.20 3.72 1plsA9 HIS 112 HD2 0.04 -0.04 0.03 -0.04 6.97 6.96 1plsA9 HIS 112 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 1plsA9 HIS 113 H 0.10 0.10 0.01 -0.55 8.41 8.08 1plsA9 HIS 113 HA -0.06 0.01 0.18 -0.75 4.63 4.02 1plsA9 HIS 113 HB2 -0.48 -0.05 -0.24 -0.04 3.26 2.45 1plsA9 HIS 113 HB3 -0.17 0.25 0.11 -0.04 3.20 3.35 1plsA9 HIS 113 HD2 -0.05 0.03 0.01 -0.04 6.97 6.91 1plsA9 HIS 113 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68