============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 3 1.000 20.133 -8.401 12.692 -99.200 -91.000 TRP 4 1.040 19.115 0.712 9.576 -99.200 -91.000 TRP6 4 1.020 17.620 2.521 9.647 -99.200 -91.000 PHE 17 1.000 -3.711 -3.529 -2.751 -99.200 -91.000 HIS 40 0.900 18.251 -9.225 -6.810 -99.200 -91.000 PHE 42 1.000 10.596 -7.128 -0.793 -99.200 -91.000 PHE 50 1.000 -12.261 -2.552 -4.410 -99.200 -91.000 TRP 53 1.040 -13.757 -0.192 4.390 -99.200 -91.000 TRP6 53 1.020 -12.607 1.655 5.270 -99.200 -91.000 TYR 58 0.840 -5.074 -8.552 3.473 -99.200 -91.000 TYR 83 0.840 -20.927 5.568 4.049 -99.200 -91.000 HIS 85 0.900 -12.987 12.626 -1.661 -99.200 -91.000 PHE 90 1.000 -10.930 7.742 -3.950 -99.200 -91.000 TRP 103 1.040 -7.329 17.003 -3.476 -99.200 -91.000 TRP6 103 1.020 -5.581 17.842 -2.151 -99.200 -91.000 TRP 110 1.040 3.609 -0.390 4.851 -99.200 -91.000 TRP6 110 1.020 3.912 -2.368 6.079 -99.200 -91.000 TRP 113 1.040 -1.366 -10.378 2.005 -99.200 -91.000 TRP6 113 1.020 -3.618 -10.974 1.710 -99.200 -91.000 TYR 128 0.840 6.543 -0.974 8.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wpiA12 MET 1 HA -0.16 -0.03 0.20 -0.75 4.52 3.78 1wpiA12 MET 1 HB2 -0.09 -0.00 0.05 -0.04 2.15 2.07 1wpiA12 MET 1 HB3 -0.11 -0.02 0.00 -0.04 2.03 1.86 1wpiA12 MET 1 HG2 -0.05 -0.00 -0.05 -0.04 2.63 2.49 1wpiA12 MET 1 HG3 -0.06 -0.00 0.03 -0.04 2.56 2.49 1wpiA12 MET 1 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.03 1wpiA12 SER 2 H -0.31 0.23 0.03 -0.55 8.46 7.86 1wpiA12 SER 2 HA -0.13 0.18 0.92 -0.75 4.49 4.71 1wpiA12 SER 2 HB2 0.17 -0.03 0.05 -0.04 3.95 4.10 1wpiA12 SER 2 HB3 0.02 0.07 -0.06 -0.04 3.93 3.91 1wpiA12 PHE 3 H -0.09 0.23 -0.00 -0.55 8.34 7.93 1wpiA12 PHE 3 HA 0.06 0.09 0.78 -0.75 4.62 4.79 1wpiA12 PHE 3 HB2 -0.04 0.01 0.20 -0.04 3.15 3.28 1wpiA12 PHE 3 HB3 -0.01 0.14 0.16 -0.04 3.06 3.31 1wpiA12 PHE 3 HD2 0.01 0.00 -0.03 -0.04 7.28 7.22 1wpiA12 PHE 3 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.29 1wpiA12 PHE 3 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1wpiA12 TRP 4 H 0.29 0.25 -0.26 -0.55 7.97 7.71 1wpiA12 TRP 4 HA 0.02 0.15 0.61 -0.75 4.62 4.65 1wpiA12 TRP 4 HB2 -0.01 -0.05 0.08 -0.04 3.23 3.21 1wpiA12 TRP 4 HB3 -0.02 0.08 -0.02 -0.04 3.23 3.23 1wpiA12 TRP 4 HD1 -0.02 -0.06 -0.06 -0.04 7.22 7.04 1wpiA12 TRP 4 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.11 1wpiA12 TRP 4 HE3 -0.05 0.13 -0.04 -0.04 7.59 7.58 1wpiA12 TRP 4 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.34 1wpiA12 TRP 4 HZ3 -0.06 -0.00 -0.03 -0.04 7.13 6.99 1wpiA12 TRP 4 HH2 -0.03 -0.03 -0.01 -0.04 7.19 7.07 1wpiA12 LYS 5 H 0.22 -0.05 0.13 -0.55 8.42 8.17 1wpiA12 LYS 5 HA 0.10 0.54 0.68 -0.75 4.32 4.89 1wpiA12 LYS 5 HB2 0.07 0.01 0.20 -0.04 1.87 2.11 1wpiA12 LYS 5 HB3 0.10 -0.04 0.10 -0.04 1.79 1.91 1wpiA12 LYS 5 HG2 0.13 0.07 0.07 -0.04 1.46 1.69 1wpiA12 LYS 5 HG3 0.11 -0.37 0.03 -0.04 1.46 1.19 1wpiA12 LYS 5 HD2 0.14 -0.00 0.11 -0.04 1.69 1.89 1wpiA12 LYS 5 HD3 0.10 0.10 0.09 -0.04 1.68 1.93 1wpiA12 LYS 5 HE2 0.10 -0.34 0.03 -0.04 2.99 2.74 1wpiA12 LYS 5 HE3 0.05 0.05 0.03 -0.04 2.99 3.08 1wpiA12 THR 6 H 0.17 -0.18 -0.40 -0.55 8.28 7.31 1wpiA12 THR 6 HA 0.08 0.17 0.72 -0.75 4.39 4.61 1wpiA12 THR 6 HB 0.31 -0.04 0.05 -0.04 4.32 4.59 1wpiA12 THR 6 HG23 0.13 0.01 -0.02 -0.04 1.22 1.31 1wpiA12 LEU 7 H 0.03 0.36 0.12 -0.55 8.37 8.34 1wpiA12 LEU 7 HA -0.03 -0.06 0.53 -0.75 4.35 4.03 1wpiA12 LEU 7 HB2 -0.01 -0.09 0.09 -0.04 1.64 1.58 1wpiA12 LEU 7 HB3 0.01 0.18 -0.50 -0.04 1.64 1.28 1wpiA12 LEU 7 HG 0.06 -0.06 -0.29 -0.04 1.64 1.30 1wpiA12 LEU 7 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 1wpiA12 LEU 7 HD23 0.10 0.01 0.01 -0.04 0.89 0.96 1wpiA12 GLN 8 H -0.03 0.02 0.09 -0.55 8.47 8.00 1wpiA12 GLN 8 HA -0.02 -0.06 0.32 -0.75 4.36 3.84 1wpiA12 GLN 8 HB2 0.02 -0.02 -0.21 -0.04 2.15 1.90 1wpiA12 GLN 8 HB3 0.02 0.16 0.16 -0.04 2.02 2.32 1wpiA12 GLN 8 HG2 0.01 0.04 0.07 -0.04 2.40 2.48 1wpiA12 GLN 8 HG3 -0.00 -0.08 0.14 -0.04 2.39 2.41 1wpiA12 GLN 8 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.95 1wpiA12 GLN 8 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.65 1wpiA12 ARG 9 H 0.01 0.01 0.15 -0.55 8.46 8.07 1wpiA12 ARG 9 HA 0.01 -0.11 0.33 -0.75 4.34 3.81 1wpiA12 ARG 9 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1wpiA12 ARG 9 HB3 0.03 0.15 -0.17 -0.04 1.80 1.77 1wpiA12 ARG 9 HG2 0.02 0.02 0.01 -0.04 1.67 1.68 1wpiA12 ARG 9 HG3 0.01 -0.06 0.08 -0.04 1.67 1.67 1wpiA12 ARG 9 HD2 0.01 -0.06 0.11 -0.04 3.22 3.23 1wpiA12 ARG 9 HD3 0.01 0.03 0.05 -0.04 3.22 3.26 1wpiA12 GLN 10 H 0.02 -0.05 0.15 -0.55 8.47 8.04 1wpiA12 GLN 10 HA 0.03 0.20 0.55 -0.75 4.36 4.39 1wpiA12 GLN 10 HB2 0.03 -0.12 0.15 -0.04 2.15 2.17 1wpiA12 GLN 10 HB3 0.04 0.05 -0.04 -0.04 2.02 2.02 1wpiA12 GLN 10 HG2 0.05 0.09 0.06 -0.04 2.40 2.55 1wpiA12 GLN 10 HG3 0.03 -0.05 0.02 -0.04 2.39 2.34 1wpiA12 GLN 10 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1wpiA12 GLN 10 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.66 1wpiA12 PRO 11 HA 0.04 -0.02 0.52 -0.51 4.44 4.47 1wpiA12 PRO 11 HB2 -0.06 -0.05 -0.17 -0.04 2.28 1.96 1wpiA12 PRO 11 HB3 0.01 0.07 0.00 -0.04 2.02 2.06 1wpiA12 PRO 11 HG2 -0.02 -0.06 0.01 -0.04 2.03 1.93 1wpiA12 PRO 11 HG3 0.00 0.19 0.04 -0.04 2.03 2.22 1wpiA12 PRO 11 HD2 0.04 -0.03 0.22 -0.04 3.68 3.87 1wpiA12 PRO 11 HD3 0.03 0.37 0.32 -0.04 3.65 4.34 1wpiA12 ARG 12 H 0.06 -0.05 -0.11 -0.55 8.46 7.81 1wpiA12 ARG 12 HA 0.07 0.31 0.93 -0.75 4.34 4.90 1wpiA12 ARG 12 HB2 0.07 -0.03 -0.05 -0.04 1.90 1.84 1wpiA12 ARG 12 HB3 0.06 -0.08 0.09 -0.04 1.80 1.82 1wpiA12 ARG 12 HG2 0.04 -0.05 -0.04 -0.04 1.67 1.58 1wpiA12 ARG 12 HG3 0.06 0.03 -0.02 -0.04 1.67 1.70 1wpiA12 ARG 12 HD2 0.05 -0.01 -0.94 -0.04 3.22 2.28 1wpiA12 ARG 12 HD3 0.05 0.04 -0.15 -0.04 3.22 3.12 1wpiA12 THR 13 H 0.08 0.02 0.10 -0.55 8.28 7.93 1wpiA12 THR 13 HA 0.12 0.21 0.81 -0.75 4.39 4.77 1wpiA12 THR 13 HB 0.02 -0.15 0.19 -0.04 4.32 4.33 1wpiA12 THR 13 HG23 -0.05 0.04 -0.09 -0.04 1.22 1.08 1wpiA12 ILE 14 H 0.18 0.42 0.22 -0.55 8.25 8.52 1wpiA12 ILE 14 HA 0.13 0.07 0.84 -0.75 4.18 4.47 1wpiA12 ILE 14 HB 0.18 -0.04 0.09 -0.04 1.89 2.07 1wpiA12 ILE 14 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.43 1wpiA12 ILE 14 HG13 -1.88 0.06 -0.22 -0.04 1.21 -0.87 1wpiA12 ILE 14 HG23 0.02 0.04 -0.14 -0.04 0.93 0.81 1wpiA12 ILE 14 HD13 -0.20 0.02 -0.46 -0.04 0.88 0.19 1wpiA12 SER 15 H 0.24 0.58 0.43 -0.55 8.46 9.17 1wpiA12 SER 15 HA 0.04 0.05 1.00 -0.75 4.49 4.83 1wpiA12 SER 15 HB2 0.56 0.03 0.19 -0.04 3.95 4.69 1wpiA12 SER 15 HB3 0.20 -0.06 0.07 -0.04 3.93 4.09 1wpiA12 LEU 16 H 0.00 0.18 0.37 -0.55 8.37 8.38 1wpiA12 LEU 16 HA 0.11 0.35 1.22 -0.75 4.35 5.27 1wpiA12 LEU 16 HB2 0.11 -0.09 0.19 -0.04 1.64 1.82 1wpiA12 LEU 16 HB3 0.11 -0.09 0.05 -0.04 1.64 1.66 1wpiA12 LEU 16 HG 0.18 -0.04 -0.06 -0.04 1.64 1.68 1wpiA12 LEU 16 HD13 0.22 0.03 -0.23 -0.04 0.93 0.92 1wpiA12 LEU 16 HD23 0.26 0.01 -0.21 -0.04 0.89 0.92 1wpiA12 PHE 17 H 0.20 0.72 0.46 -0.55 8.34 9.16 1wpiA12 PHE 17 HA 0.06 0.36 1.18 -0.75 4.62 5.46 1wpiA12 PHE 17 HB2 0.02 -0.02 0.21 -0.04 3.15 3.32 1wpiA12 PHE 17 HB3 0.01 0.03 0.10 -0.04 3.06 3.16 1wpiA12 PHE 17 HD2 0.02 0.08 0.00 -0.04 7.28 7.34 1wpiA12 PHE 17 HE2 0.07 -0.05 -0.15 -0.04 7.38 7.20 1wpiA12 PHE 17 HZ 0.05 -0.05 -0.14 -0.04 7.32 7.14 1wpiA12 THR 18 H 0.28 0.44 0.49 -0.55 8.28 8.95 1wpiA12 THR 18 HA 0.11 0.22 0.94 -0.75 4.39 4.91 1wpiA12 THR 18 HB 0.12 -0.14 -0.22 -0.04 4.32 4.04 1wpiA12 THR 18 HG23 0.06 -0.03 -0.26 -0.04 1.22 0.96 1wpiA12 ASN 19 H 0.06 0.36 0.05 -0.55 8.53 8.45 1wpiA12 ASN 19 HA 0.02 -0.00 0.72 -0.75 4.76 4.74 1wpiA12 ASN 19 HB2 0.02 0.29 0.02 -0.04 2.88 3.17 1wpiA12 ASN 19 HB3 -0.01 -0.07 0.18 -0.04 2.79 2.84 1wpiA12 ASN 19 HD21 0.02 -0.13 -0.60 -0.04 7.03 6.28 1wpiA12 ASN 19 HD22 -0.12 -0.01 -0.06 -0.04 7.74 7.51 1wpiA12 ASP 20 H 0.04 -0.02 -0.08 -0.55 8.40 7.80 1wpiA12 ASP 20 HA 0.03 -0.05 0.30 -0.75 4.63 4.17 1wpiA12 ASP 20 HB2 0.04 -0.01 -0.30 -0.04 2.71 2.40 1wpiA12 ASP 20 HB3 0.04 -0.11 0.07 -0.04 2.70 2.65 1wpiA12 ILE 21 H 0.02 0.14 -0.06 -0.55 8.25 7.80 1wpiA12 ILE 21 HA 0.03 0.08 0.40 -0.75 4.18 3.93 1wpiA12 ILE 21 HB 0.03 -0.17 -0.04 -0.04 1.89 1.67 1wpiA12 ILE 21 HG12 0.04 0.27 -0.67 -0.04 1.49 1.10 1wpiA12 ILE 21 HG13 0.03 -0.32 -0.65 -0.04 1.21 0.24 1wpiA12 ILE 21 HG23 0.04 0.05 -0.07 -0.04 0.93 0.90 1wpiA12 ILE 21 HD13 0.04 0.01 -0.30 -0.04 0.88 0.59 1wpiA12 ALA 22 H 0.02 0.22 -0.08 -0.55 8.40 8.01 1wpiA12 ALA 22 HA 0.00 0.23 0.67 -0.75 4.34 4.49 1wpiA12 ALA 22 HB3 0.01 0.03 -0.07 -0.04 1.41 1.34 1wpiA12 SER 23 H 0.00 0.19 0.07 -0.55 8.46 8.18 1wpiA12 SER 23 HA 0.00 0.08 0.36 -0.75 4.49 4.18 1wpiA12 SER 23 HB2 0.00 0.08 0.10 -0.04 3.95 4.10 1wpiA12 SER 23 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.83 1wpiA12 ASN 24 H 0.01 0.05 0.04 -0.55 8.53 8.09 1wpiA12 ASN 24 HA 0.01 0.18 0.81 -0.75 4.76 5.01 1wpiA12 ASN 24 HB2 0.01 0.08 0.21 -0.04 2.88 3.14 1wpiA12 ASN 24 HB3 0.02 -0.41 0.23 -0.04 2.79 2.58 1wpiA12 ASN 24 HD21 0.01 0.08 0.02 -0.04 7.03 7.10 1wpiA12 ASN 24 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 1wpiA12 ILE 25 H 0.02 0.32 0.15 -0.55 8.25 8.19 1wpiA12 ILE 25 HA 0.03 0.03 0.18 -0.75 4.18 3.67 1wpiA12 ILE 25 HB 0.03 -0.00 0.09 -0.04 1.89 1.97 1wpiA12 ILE 25 HG12 0.02 0.12 0.03 -0.04 1.49 1.62 1wpiA12 ILE 25 HG13 0.03 0.04 0.04 -0.04 1.21 1.28 1wpiA12 ILE 25 HG23 0.04 0.02 -0.13 -0.04 0.93 0.82 1wpiA12 ILE 25 HD13 0.02 0.03 -0.30 -0.04 0.88 0.59 1wpiA12 LYS 26 H 0.03 -0.00 -0.42 -0.55 8.42 7.47 1wpiA12 LYS 26 HA 0.05 0.16 0.54 -0.75 4.32 4.31 1wpiA12 LYS 26 HB2 0.03 0.02 0.00 -0.04 1.87 1.88 1wpiA12 LYS 26 HB3 0.04 0.08 -0.03 -0.04 1.79 1.84 1wpiA12 LYS 26 HG2 0.04 0.09 -0.00 -0.04 1.46 1.54 1wpiA12 LYS 26 HG3 0.04 -0.07 -0.08 -0.04 1.46 1.30 1wpiA12 LYS 26 HD2 0.02 -0.17 0.06 -0.04 1.69 1.56 1wpiA12 LYS 26 HD3 0.02 0.10 0.03 -0.04 1.68 1.80 1wpiA12 LYS 26 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 1wpiA12 LYS 26 HE3 0.02 -0.18 0.15 -0.04 2.99 2.94 1wpiA12 SER 27 H 0.02 -0.00 -0.06 -0.55 8.46 7.88 1wpiA12 SER 27 HA 0.02 0.05 0.36 -0.75 4.49 4.16 1wpiA12 SER 27 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1wpiA12 SER 27 HB3 0.01 0.09 0.01 -0.04 3.93 3.99 1wpiA12 GLN 28 H 0.02 0.37 0.03 -0.55 8.47 8.34 1wpiA12 GLN 28 HA 0.02 -0.01 0.18 -0.75 4.36 3.79 1wpiA12 GLN 28 HB2 0.01 -0.13 -0.08 -0.04 2.15 1.91 1wpiA12 GLN 28 HB3 0.02 0.18 -0.13 -0.04 2.02 2.05 1wpiA12 GLN 28 HG2 0.02 -0.11 -0.13 -0.04 2.40 2.13 1wpiA12 GLN 28 HG3 0.03 0.14 -0.35 -0.04 2.39 2.17 1wpiA12 GLN 28 HE21 0.01 -0.10 -0.09 -0.04 6.97 6.75 1wpiA12 GLN 28 HE22 0.01 0.05 -0.06 -0.04 7.69 7.65 1wpiA12 LYS 29 H 0.04 0.06 -1.24 -0.55 8.42 6.72 1wpiA12 LYS 29 HA 0.05 0.07 0.22 -0.75 4.32 3.91 1wpiA12 LYS 29 HB2 0.05 0.13 0.17 -0.04 1.87 2.18 1wpiA12 LYS 29 HB3 0.07 -0.21 0.15 -0.04 1.79 1.76 1wpiA12 LYS 29 HG2 0.08 -0.22 0.14 -0.04 1.46 1.42 1wpiA12 LYS 29 HG3 0.09 0.14 0.09 -0.04 1.46 1.74 1wpiA12 LYS 29 HD2 0.05 -0.06 -0.19 -0.04 1.69 1.45 1wpiA12 LYS 29 HD3 0.06 -0.03 -0.13 -0.04 1.68 1.54 1wpiA12 LYS 29 HE2 0.08 0.06 -0.81 -0.04 2.99 2.28 1wpiA12 LYS 29 HE3 0.08 -0.04 -0.13 -0.04 2.99 2.86 1wpiA12 CYS 30 H 0.05 0.21 0.09 -0.55 8.50 8.30 1wpiA12 CYS 30 HA 0.07 0.18 0.77 -0.75 4.58 4.84 1wpiA12 CYS 30 HB2 0.06 -0.03 -0.04 -0.04 2.97 2.92 1wpiA12 CYS 30 HB3 0.09 0.04 -0.05 -0.04 2.97 3.00 1wpiA12 LEU 31 H 0.03 0.11 0.13 -0.55 8.37 8.10 1wpiA12 LEU 31 HA 0.01 0.01 0.27 -0.75 4.35 3.88 1wpiA12 LEU 31 HB2 0.02 0.06 0.28 -0.04 1.64 1.95 1wpiA12 LEU 31 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.51 1wpiA12 LEU 31 HG 0.01 -0.05 0.02 -0.04 1.64 1.57 1wpiA12 LEU 31 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 1wpiA12 LEU 31 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 1wpiA12 GLN 32 H 0.02 0.39 -0.87 -0.55 8.47 7.47 1wpiA12 GLN 32 HA 0.00 0.05 0.47 -0.75 4.36 4.13 1wpiA12 GLN 32 HB2 0.02 0.46 0.07 -0.04 2.15 2.66 1wpiA12 GLN 32 HB3 0.01 0.02 -0.10 -0.04 2.02 1.91 1wpiA12 GLN 32 HG2 0.01 -0.13 -0.26 -0.04 2.40 1.98 1wpiA12 GLN 32 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 1wpiA12 GLN 32 HE21 0.00 -0.09 -0.08 -0.04 6.97 6.76 1wpiA12 GLN 32 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.63 1wpiA12 LEU 33 H 0.03 0.23 -0.15 -0.55 8.37 7.93 1wpiA12 LEU 33 HA 0.02 0.01 0.35 -0.75 4.35 3.97 1wpiA12 LEU 33 HB2 0.05 0.05 0.18 -0.04 1.64 1.88 1wpiA12 LEU 33 HB3 0.06 -0.03 0.30 -0.04 1.64 1.93 1wpiA12 LEU 33 HG 0.07 -0.02 -0.25 -0.04 1.64 1.40 1wpiA12 LEU 33 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1wpiA12 LEU 33 HD23 0.08 -0.02 0.03 -0.04 0.89 0.94 1wpiA12 LEU 34 H 0.02 0.79 -0.35 -0.55 8.37 8.29 1wpiA12 LEU 34 HA 0.00 -0.03 0.43 -0.75 4.35 4.00 1wpiA12 LEU 34 HB2 -0.02 0.09 -0.19 -0.04 1.64 1.48 1wpiA12 LEU 34 HB3 -0.04 -0.08 -0.14 -0.04 1.64 1.34 1wpiA12 LEU 34 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 1wpiA12 LEU 34 HD13 0.07 0.05 -0.22 -0.04 0.93 0.79 1wpiA12 LEU 34 HD23 0.02 -0.03 -0.51 -0.04 0.89 0.32 1wpiA12 LYS 35 H -0.00 0.21 -0.62 -0.55 8.42 7.46 1wpiA12 LYS 35 HA -0.03 -0.01 0.28 -0.75 4.32 3.81 1wpiA12 LYS 35 HB2 -0.01 0.16 0.28 -0.04 1.87 2.25 1wpiA12 LYS 35 HB3 -0.01 0.06 0.07 -0.04 1.79 1.87 1wpiA12 LYS 35 HG2 -0.02 0.02 0.12 -0.04 1.46 1.53 1wpiA12 LYS 35 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.34 1wpiA12 LYS 35 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 1wpiA12 LYS 35 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.65 1wpiA12 LYS 35 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1wpiA12 LYS 35 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1wpiA12 GLY 36 H -0.01 0.12 -1.07 -0.55 8.43 6.91 1wpiA12 GLY 36 HA2 -0.02 0.05 0.55 -0.51 4.01 4.08 1wpiA12 GLY 36 HA3 -0.02 -0.01 0.23 -0.51 4.01 3.70 1wpiA12 ASP 37 H -0.02 0.07 -0.06 -0.55 8.40 7.84 1wpiA12 ASP 37 HA -0.05 0.21 0.90 -0.75 4.63 4.94 1wpiA12 ASP 37 HB2 -0.02 -0.08 0.28 -0.04 2.71 2.85 1wpiA12 ASP 37 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.79 1wpiA12 VAL 38 H -0.04 0.10 0.25 -0.55 8.24 8.00 1wpiA12 VAL 38 HA -0.10 0.17 0.36 -0.75 4.13 3.80 1wpiA12 VAL 38 HB -0.08 0.23 -0.34 -0.04 2.12 1.89 1wpiA12 VAL 38 HG13 -0.08 -0.03 -0.29 -0.04 0.97 0.53 1wpiA12 VAL 38 HG23 -0.21 0.01 0.10 -0.04 0.95 0.81 1wpiA12 SER 39 H -0.26 0.26 0.13 -0.55 8.46 8.04 1wpiA12 SER 39 HA -0.24 0.11 0.37 -0.75 4.49 3.97 1wpiA12 SER 39 HB2 -0.30 0.16 0.09 -0.04 3.95 3.85 1wpiA12 SER 39 HB3 -0.19 -0.06 -0.15 -0.04 3.93 3.48 1wpiA12 HIS 40 H -0.26 0.35 0.10 -0.55 8.41 8.06 1wpiA12 HIS 40 HA -0.10 0.03 0.32 -0.75 4.63 4.13 1wpiA12 HIS 40 HB2 -0.05 -0.08 -0.32 -0.04 3.26 2.77 1wpiA12 HIS 40 HB3 -0.03 -0.03 0.14 -0.04 3.20 3.23 1wpiA12 HIS 40 HD2 -0.02 -0.05 -0.00 -0.04 6.97 6.84 1wpiA12 HIS 40 HE1 -0.03 -0.06 0.03 -0.04 7.75 7.64 1wpiA12 ARG 41 H 0.12 0.09 0.10 -0.55 8.46 8.22 1wpiA12 ARG 41 HA 0.06 -0.06 0.38 -0.75 4.34 3.97 1wpiA12 ARG 41 HB2 0.22 0.10 0.19 -0.04 1.90 2.36 1wpiA12 ARG 41 HB3 0.12 -0.09 0.12 -0.04 1.80 1.91 1wpiA12 ARG 41 HG2 0.10 -0.29 0.15 -0.04 1.67 1.59 1wpiA12 ARG 41 HG3 0.13 0.35 0.05 -0.04 1.67 2.15 1wpiA12 ARG 41 HD2 0.06 -0.05 0.11 -0.04 3.22 3.30 1wpiA12 ARG 41 HD3 0.09 -0.10 0.04 -0.04 3.22 3.22 1wpiA12 PHE 42 H 0.12 0.07 -0.20 -0.55 8.34 7.77 1wpiA12 PHE 42 HA 0.04 0.14 0.92 -0.75 4.62 4.97 1wpiA12 PHE 42 HB2 0.05 0.22 0.07 -0.04 3.15 3.45 1wpiA12 PHE 42 HB3 0.05 0.00 -0.14 -0.04 3.06 2.93 1wpiA12 PHE 42 HD2 0.05 0.15 -0.76 -0.04 7.28 6.68 1wpiA12 PHE 42 HE2 0.04 -0.33 -0.77 -0.04 7.38 6.29 1wpiA12 PHE 42 HZ 0.04 0.20 -0.17 -0.04 7.32 7.35 1wpiA12 ASP 43 H 0.26 0.13 0.19 -0.55 8.40 8.44 1wpiA12 ASP 43 HA -0.14 0.19 0.92 -0.75 4.63 4.84 1wpiA12 ASP 43 HB2 0.08 -0.07 0.15 -0.04 2.71 2.83 1wpiA12 ASP 43 HB3 0.03 0.04 -0.05 -0.04 2.70 2.68 1wpiA12 VAL 44 H -0.09 0.13 0.18 -0.55 8.24 7.90 1wpiA12 VAL 44 HA 0.41 0.16 0.71 -0.75 4.13 4.66 1wpiA12 VAL 44 HB 0.02 -0.08 0.06 -0.04 2.12 2.07 1wpiA12 VAL 44 HG13 0.16 -0.00 -0.11 -0.04 0.97 0.98 1wpiA12 VAL 44 HG23 -0.14 -0.00 -0.01 -0.04 0.95 0.76 1wpiA12 GLU 45 H 0.14 0.25 0.22 -0.55 8.60 8.67 1wpiA12 GLU 45 HA 0.02 0.14 0.98 -0.75 4.29 4.67 1wpiA12 GLU 45 HB2 0.04 0.60 0.59 -0.04 2.09 3.28 1wpiA12 GLU 45 HB3 -0.06 -0.04 0.25 -0.04 1.99 2.10 1wpiA12 GLU 45 HG2 -0.06 -0.04 0.00 -0.04 2.34 2.21 1wpiA12 GLU 45 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 1wpiA12 ILE 46 H 0.02 0.22 0.09 -0.55 8.25 8.03 1wpiA12 ILE 46 HA 0.04 0.24 0.89 -0.75 4.18 4.60 1wpiA12 ILE 46 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 1wpiA12 ILE 46 HG12 0.03 -0.11 -0.07 -0.04 1.49 1.30 1wpiA12 ILE 46 HG13 0.06 0.08 -0.38 -0.04 1.21 0.92 1wpiA12 ILE 46 HG23 0.05 -0.04 -0.05 -0.04 0.93 0.85 1wpiA12 ILE 46 HD13 0.03 -0.00 -0.28 -0.04 0.88 0.58 1wpiA12 ALA 47 H 0.04 0.59 0.17 -0.55 8.40 8.64 1wpiA12 ALA 47 HA 0.07 0.10 0.83 -0.75 4.34 4.58 1wpiA12 ALA 47 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 1wpiA12 ASN 48 H 0.12 0.20 0.16 -0.55 8.53 8.47 1wpiA12 ASN 48 HA 0.20 0.07 1.14 -0.75 4.76 5.41 1wpiA12 ASN 48 HB2 0.08 -0.02 0.09 -0.04 2.88 3.00 1wpiA12 ASN 48 HB3 0.09 0.06 -0.00 -0.04 2.79 2.89 1wpiA12 ASN 48 HD21 0.05 0.02 -0.03 -0.04 7.03 7.04 1wpiA12 ASN 48 HD22 0.05 -0.04 -0.04 -0.04 7.74 7.67 1wpiA12 ARG 49 H 0.09 0.43 0.30 -0.55 8.46 8.74 1wpiA12 ARG 49 HA 0.13 -0.01 0.60 -0.75 4.34 4.31 1wpiA12 ARG 49 HB2 0.31 -0.03 -0.30 -0.04 1.90 1.84 1wpiA12 ARG 49 HB3 0.12 0.07 -0.11 -0.04 1.80 1.84 1wpiA12 ARG 49 HG2 0.16 0.23 0.12 -0.04 1.67 2.14 1wpiA12 ARG 49 HG3 0.20 -0.02 0.01 -0.04 1.67 1.83 1wpiA12 ARG 49 HD2 0.31 -0.19 0.30 -0.04 3.22 3.60 1wpiA12 ARG 49 HD3 0.12 -0.02 0.24 -0.04 3.22 3.51 1wpiA12 PHE 50 H 0.52 0.17 0.20 -0.55 8.34 8.67 1wpiA12 PHE 50 HA -0.22 0.13 0.53 -0.75 4.62 4.31 1wpiA12 PHE 50 HB2 -0.11 0.12 0.04 -0.04 3.15 3.16 1wpiA12 PHE 50 HB3 -0.05 -0.10 0.16 -0.04 3.06 3.03 1wpiA12 PHE 50 HD2 -0.07 -0.11 -0.06 -0.04 7.28 7.00 1wpiA12 PHE 50 HE2 -0.01 -0.03 0.04 -0.04 7.38 7.33 1wpiA12 PHE 50 HZ -0.00 -0.00 0.06 -0.04 7.32 7.33 1wpiA12 PRO 51 HA -0.63 0.08 0.43 -0.51 4.44 3.81 1wpiA12 PRO 51 HB2 -0.39 -0.01 0.16 -0.04 2.28 2.01 1wpiA12 PRO 51 HB3 -0.70 0.05 0.06 -0.04 2.02 1.39 1wpiA12 PRO 51 HG2 -0.37 0.00 0.05 -0.04 2.03 1.68 1wpiA12 PRO 51 HG3 -0.43 0.06 0.09 -0.04 2.03 1.71 1wpiA12 PRO 51 HD2 -0.31 0.05 0.11 -0.04 3.68 3.49 1wpiA12 PRO 51 HD3 -0.38 0.42 0.44 -0.04 3.65 4.09 1wpiA12 THR 52 H -0.99 0.64 -0.12 -0.55 8.28 7.27 1wpiA12 THR 52 HA -0.71 0.13 0.34 -0.75 4.39 3.39 1wpiA12 THR 52 HB -0.18 -0.19 0.02 -0.04 4.32 3.93 1wpiA12 THR 52 HG23 0.17 0.02 -0.02 -0.04 1.22 1.35 1wpiA12 TRP 53 H -1.08 0.24 0.14 -0.55 7.97 6.72 1wpiA12 TRP 53 HA -0.09 0.08 0.29 -0.75 4.62 4.14 1wpiA12 TRP 53 HB2 -0.04 0.06 -0.07 -0.04 3.23 3.13 1wpiA12 TRP 53 HB3 -0.07 0.05 0.04 -0.04 3.23 3.21 1wpiA12 TRP 53 HD1 -0.02 -0.08 0.05 -0.04 7.22 7.12 1wpiA12 TRP 53 HE1 -0.05 0.06 0.01 -0.04 10.20 10.17 1wpiA12 TRP 53 HE3 -0.07 -0.06 -0.03 -0.04 7.59 7.39 1wpiA12 TRP 53 HZ2 -0.05 0.11 -0.03 -0.04 7.44 7.43 1wpiA12 TRP 53 HZ3 -0.05 -0.07 -0.17 -0.04 7.13 6.79 1wpiA12 TRP 53 HH2 -0.03 0.10 -0.10 -0.04 7.19 7.11 1wpiA12 ASP 54 H 0.15 0.01 -0.40 -0.55 8.40 7.61 1wpiA12 ASP 54 HA 0.13 0.10 0.27 -0.75 4.63 4.38 1wpiA12 ASP 54 HB2 0.02 -0.10 0.04 -0.04 2.71 2.63 1wpiA12 ASP 54 HB3 0.08 0.08 -0.05 -0.04 2.70 2.76 1wpiA12 GLN 55 H -0.06 0.14 -0.18 -0.55 8.47 7.82 1wpiA12 GLN 55 HA 0.07 0.18 0.66 -0.75 4.36 4.52 1wpiA12 GLN 55 HB2 -0.10 0.00 0.09 -0.04 2.15 2.10 1wpiA12 GLN 55 HB3 0.03 0.02 -0.08 -0.04 2.02 1.95 1wpiA12 GLN 55 HG2 0.05 0.02 0.00 -0.04 2.40 2.43 1wpiA12 GLN 55 HG3 0.04 0.01 -0.05 -0.04 2.39 2.36 1wpiA12 GLN 55 HE21 0.05 0.01 -0.02 -0.04 6.97 6.98 1wpiA12 GLN 55 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 1wpiA12 LEU 56 H -0.02 0.68 -0.04 -0.55 8.37 8.44 1wpiA12 LEU 56 HA 0.27 -0.00 0.29 -0.75 4.35 4.16 1wpiA12 LEU 56 HB2 -0.09 0.03 -0.08 -0.04 1.64 1.45 1wpiA12 LEU 56 HB3 -0.10 0.26 -0.25 -0.04 1.64 1.50 1wpiA12 LEU 56 HG -0.09 0.05 -0.20 -0.04 1.64 1.36 1wpiA12 LEU 56 HD13 0.05 -0.00 -0.40 -0.04 0.93 0.54 1wpiA12 LEU 56 HD23 -0.29 -0.01 -0.22 -0.04 0.89 0.32 1wpiA12 GLN 57 H 0.09 0.36 -1.05 -0.55 8.47 7.32 1wpiA12 GLN 57 HA 0.01 -0.04 0.24 -0.75 4.36 3.82 1wpiA12 GLN 57 HB2 0.08 0.36 0.07 -0.04 2.15 2.62 1wpiA12 GLN 57 HB3 0.07 -0.03 -0.06 -0.04 2.02 1.95 1wpiA12 GLN 57 HG2 0.02 -0.04 -0.00 -0.04 2.40 2.34 1wpiA12 GLN 57 HG3 0.02 -0.06 0.06 -0.04 2.39 2.36 1wpiA12 GLN 57 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1wpiA12 GLN 57 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.61 1wpiA12 TYR 58 H 0.27 0.46 -0.65 -0.55 8.29 7.82 1wpiA12 TYR 58 HA -0.10 0.07 0.48 -0.75 4.56 4.26 1wpiA12 TYR 58 HB2 -0.19 -0.04 0.04 -0.04 3.06 2.83 1wpiA12 TYR 58 HB3 -0.09 0.10 0.09 -0.04 2.98 3.04 1wpiA12 TYR 58 HD2 -0.80 0.16 -0.02 -0.04 7.15 6.45 1wpiA12 TYR 58 HE2 -1.89 -0.03 -0.15 -0.04 6.85 4.74 1wpiA12 MET 59 H -1.57 0.30 0.09 -0.55 8.47 6.75 1wpiA12 MET 59 HA -0.95 0.09 0.55 -0.75 4.52 3.45 1wpiA12 MET 59 HB2 -2.00 -0.04 0.10 -0.04 2.15 0.17 1wpiA12 MET 59 HB3 -0.70 0.01 -0.09 -0.04 2.03 1.21 1wpiA12 MET 59 HG2 -0.66 0.00 -0.01 -0.04 2.63 1.92 1wpiA12 MET 59 HG3 -0.64 -0.02 -0.01 -0.04 2.56 1.85 1wpiA12 MET 59 HE3 -0.45 -0.10 -0.40 -0.04 2.10 1.12 1wpiA12 ARG 60 H -0.34 0.68 -0.16 -0.55 8.46 8.09 1wpiA12 ARG 60 HA -0.18 -0.05 0.30 -0.75 4.34 3.66 1wpiA12 ARG 60 HB2 -0.04 -0.12 -0.04 -0.04 1.90 1.66 1wpiA12 ARG 60 HB3 -0.08 0.03 -0.08 -0.04 1.80 1.63 1wpiA12 ARG 60 HG2 -0.06 0.08 -0.37 -0.04 1.67 1.27 1wpiA12 ARG 60 HG3 -0.06 0.02 0.07 -0.04 1.67 1.66 1wpiA12 ARG 60 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1wpiA12 ARG 60 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 1wpiA12 THR 61 H -0.22 0.14 -0.91 -0.55 8.28 6.75 1wpiA12 THR 61 HA -0.09 0.10 0.64 -0.75 4.39 4.29 1wpiA12 THR 61 HB -0.07 -0.04 -0.02 -0.04 4.32 4.15 1wpiA12 THR 61 HG23 -0.04 -0.03 -0.01 -0.04 1.22 1.10 1wpiA12 SER 62 H -0.24 0.21 0.04 -0.55 8.46 7.92 1wpiA12 SER 62 HA -0.10 0.02 0.38 -0.75 4.49 4.04 1wpiA12 SER 62 HB2 -0.30 0.01 0.04 -0.04 3.95 3.67 1wpiA12 SER 62 HB3 -0.14 -0.01 0.09 -0.04 3.93 3.83 1wpiA12 CYS 63 H -0.18 0.29 -0.89 -0.55 8.50 7.17 1wpiA12 CYS 63 HA -0.10 0.15 0.50 -0.75 4.58 4.38 1wpiA12 CYS 63 HB2 -0.23 0.02 -0.40 -0.04 2.97 2.32 1wpiA12 CYS 63 HB3 -0.20 -0.23 -0.18 -0.04 2.97 2.32 1wpiA12 PRO 64 HA -0.06 0.28 0.62 -0.51 4.44 4.77 1wpiA12 PRO 64 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.21 1wpiA12 PRO 64 HB3 -0.04 0.06 0.12 -0.04 2.02 2.12 1wpiA12 PRO 64 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 1wpiA12 PRO 64 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 1wpiA12 PRO 64 HD2 -0.05 0.05 0.21 -0.04 3.68 3.85 1wpiA12 PRO 64 HD3 -0.05 0.25 0.16 -0.04 3.65 3.97 1wpiA12 GLN 65 H -0.06 0.20 -0.11 -0.55 8.47 7.95 1wpiA12 GLN 65 HA -0.03 0.15 0.73 -0.75 4.36 4.47 1wpiA12 GLN 65 HB2 -0.03 0.08 -0.01 -0.04 2.15 2.15 1wpiA12 GLN 65 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 1wpiA12 GLN 65 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.33 1wpiA12 GLN 65 HG3 -0.02 -0.01 -0.20 -0.04 2.39 2.13 1wpiA12 GLN 65 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.91 1wpiA12 GLN 65 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 1wpiA12 GLY 66 H -0.12 0.31 -0.83 -0.55 8.43 7.24 1wpiA12 GLY 66 HA2 -0.27 0.04 0.12 -0.51 4.01 3.39 1wpiA12 GLY 66 HA3 -0.23 0.18 -0.03 -0.51 4.01 3.42 1wpiA12 PRO 67 HA -0.05 0.13 0.49 -0.51 4.44 4.50 1wpiA12 PRO 67 HB2 0.55 0.05 -0.06 -0.04 2.28 2.78 1wpiA12 PRO 67 HB3 0.38 -0.00 0.01 -0.04 2.02 2.37 1wpiA12 PRO 67 HG2 0.07 0.09 0.05 -0.04 2.03 2.20 1wpiA12 PRO 67 HG3 0.07 0.08 0.02 -0.04 2.03 2.16 1wpiA12 PRO 67 HD2 -0.03 0.14 -0.32 -0.04 3.68 3.42 1wpiA12 PRO 67 HD3 -0.08 0.20 0.01 -0.04 3.65 3.74 1wpiA12 VAL 68 H 0.05 0.24 -0.15 -0.55 8.24 7.82 1wpiA12 VAL 68 HA 0.10 0.02 0.32 -0.75 4.13 3.81 1wpiA12 VAL 68 HB 0.02 0.06 0.13 -0.04 2.12 2.29 1wpiA12 VAL 68 HG13 -0.00 0.07 -0.10 -0.04 0.97 0.90 1wpiA12 VAL 68 HG23 0.03 0.00 0.03 -0.04 0.95 0.98 1wpiA12 SER 69 H -0.06 0.56 -0.75 -0.55 8.46 7.67 1wpiA12 SER 69 HA -0.02 0.02 0.33 -0.75 4.49 4.06 1wpiA12 SER 69 HB2 -0.08 -0.16 -0.10 -0.04 3.95 3.56 1wpiA12 SER 69 HB3 -0.13 0.28 -0.04 -0.04 3.93 4.00 1wpiA12 LEU 70 H -0.11 0.45 -0.20 -0.55 8.37 7.96 1wpiA12 LEU 70 HA -0.14 0.06 0.50 -0.75 4.35 4.01 1wpiA12 LEU 70 HB2 -0.33 0.01 0.10 -0.04 1.64 1.38 1wpiA12 LEU 70 HB3 -0.30 -0.05 0.06 -0.04 1.64 1.30 1wpiA12 LEU 70 HG -0.18 0.22 0.20 -0.04 1.64 1.84 1wpiA12 LEU 70 HD13 -0.26 -0.02 -0.04 -0.04 0.93 0.57 1wpiA12 LEU 70 HD23 -0.18 -0.03 -0.02 -0.04 0.89 0.62 1wpiA12 GLN 71 H -0.07 0.53 -0.07 -0.55 8.47 8.32 1wpiA12 GLN 71 HA -0.10 0.02 0.30 -0.75 4.36 3.82 1wpiA12 GLN 71 HB2 0.09 0.04 -0.06 -0.04 2.15 2.17 1wpiA12 GLN 71 HB3 0.13 -0.06 -0.24 -0.04 2.02 1.80 1wpiA12 GLN 71 HG2 0.19 0.06 -0.26 -0.04 2.40 2.36 1wpiA12 GLN 71 HG3 0.64 0.06 -0.14 -0.04 2.39 2.90 1wpiA12 GLN 71 HE21 -0.70 -0.00 -0.23 -0.04 6.97 6.00 1wpiA12 GLN 71 HE22 -0.17 -0.04 -0.22 -0.04 7.69 7.22 1wpiA12 ARG 72 H -0.01 0.75 -0.18 -0.55 8.46 8.47 1wpiA12 ARG 72 HA 0.00 -0.08 0.40 -0.75 4.34 3.91 1wpiA12 ARG 72 HB2 0.01 0.19 0.11 -0.04 1.90 2.17 1wpiA12 ARG 72 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.75 1wpiA12 ARG 72 HG2 0.02 -0.05 0.00 -0.04 1.67 1.60 1wpiA12 ARG 72 HG3 0.02 -0.15 -0.03 -0.04 1.67 1.47 1wpiA12 ARG 72 HD2 0.03 -0.10 0.04 -0.04 3.22 3.15 1wpiA12 ARG 72 HD3 0.02 0.05 -0.19 -0.04 3.22 3.05 1wpiA12 GLN 73 H -0.04 0.08 -0.84 -0.55 8.47 7.12 1wpiA12 GLN 73 HA 0.01 -0.04 0.40 -0.75 4.36 3.99 1wpiA12 GLN 73 HB2 -0.02 0.05 0.16 -0.04 2.15 2.30 1wpiA12 GLN 73 HB3 -0.08 0.22 0.21 -0.04 2.02 2.32 1wpiA12 GLN 73 HG2 0.02 -0.07 -0.11 -0.04 2.40 2.20 1wpiA12 GLN 73 HG3 -0.01 -0.11 -0.23 -0.04 2.39 2.00 1wpiA12 GLN 73 HE21 -0.14 0.10 -0.01 -0.04 6.97 6.87 1wpiA12 GLN 73 HE22 -0.19 -0.14 -0.11 -0.04 7.69 7.21 1wpiA12 ILE 74 H -0.08 0.21 -0.32 -0.55 8.25 7.50 1wpiA12 ILE 74 HA -0.05 0.06 0.33 -0.75 4.18 3.76 1wpiA12 ILE 74 HB -0.17 0.10 0.03 -0.04 1.89 1.81 1wpiA12 ILE 74 HG12 -0.19 0.07 0.05 -0.04 1.49 1.38 1wpiA12 ILE 74 HG13 -0.44 0.00 -0.02 -0.04 1.21 0.70 1wpiA12 ILE 74 HG23 0.01 -0.04 -0.43 -0.04 0.93 0.42 1wpiA12 ILE 74 HD13 -0.86 -0.04 -0.05 -0.04 0.88 -0.11 1wpiA12 PRO 75 HA 0.11 0.23 0.51 -0.51 4.44 4.78 1wpiA12 PRO 75 HB2 0.31 -0.04 -0.10 -0.04 2.28 2.41 1wpiA12 PRO 75 HB3 0.51 0.20 -0.07 -0.04 2.02 2.62 1wpiA12 PRO 75 HG2 0.35 -0.07 -0.05 -0.04 2.03 2.21 1wpiA12 PRO 75 HG3 0.34 0.09 -0.55 -0.04 2.03 1.86 1wpiA12 PRO 75 HD2 0.06 -0.02 0.10 -0.04 3.68 3.78 1wpiA12 PRO 75 HD3 0.05 0.17 0.09 -0.04 3.65 3.92 1wpiA12 LYS 76 H 0.04 0.15 -0.13 -0.55 8.42 7.93 1wpiA12 LYS 76 HA -0.16 0.23 0.89 -0.75 4.32 4.53 1wpiA12 LYS 76 HB2 0.14 -0.06 0.15 -0.04 1.87 2.06 1wpiA12 LYS 76 HB3 -0.14 -0.05 0.03 -0.04 1.79 1.59 1wpiA12 LYS 76 HG2 -0.65 0.09 -0.41 -0.04 1.46 0.46 1wpiA12 LYS 76 HG3 -0.25 0.02 -0.08 -0.04 1.46 1.11 1wpiA12 LYS 76 HD2 -0.82 0.07 -0.06 -0.04 1.69 0.83 1wpiA12 LYS 76 HD3 -0.13 -0.07 -0.03 -0.04 1.68 1.42 1wpiA12 LYS 76 HE2 -0.31 -0.05 -0.02 -0.04 2.99 2.56 1wpiA12 LYS 76 HE3 -0.73 0.08 -0.06 -0.04 2.99 2.25 1wpiA12 LEU 77 H -0.05 0.38 -0.10 -0.55 8.37 8.06 1wpiA12 LEU 77 HA 0.00 0.29 0.40 -0.75 4.35 4.29 1wpiA12 LEU 77 HB2 -0.00 -0.06 -0.02 -0.04 1.64 1.52 1wpiA12 LEU 77 HB3 0.01 0.06 -0.27 -0.04 1.64 1.39 1wpiA12 LEU 77 HG 0.00 0.06 0.06 -0.04 1.64 1.71 1wpiA12 LEU 77 HD13 -0.01 0.15 -0.34 -0.04 0.93 0.70 1wpiA12 LEU 77 HD23 -0.03 -0.02 0.08 -0.04 0.89 0.88 1wpiA12 ASP 78 H -0.03 0.22 -0.00 -0.55 8.40 8.03 1wpiA12 ASP 78 HA -0.01 0.11 0.19 -0.75 4.63 4.17 1wpiA12 ASP 78 HB2 -0.03 0.06 0.07 -0.04 2.71 2.78 1wpiA12 ASP 78 HB3 -0.06 -0.03 -0.02 -0.04 2.70 2.54 1wpiA12 SER 79 H -0.08 0.00 -1.26 -0.55 8.46 6.58 1wpiA12 SER 79 HA -0.14 0.09 0.54 -0.75 4.49 4.23 1wpiA12 SER 79 HB2 -0.58 0.01 0.07 -0.04 3.95 3.41 1wpiA12 SER 79 HB3 -0.23 0.05 0.02 -0.04 3.93 3.74 1wpiA12 VAL 80 H 0.02 0.58 0.19 -0.55 8.24 8.48 1wpiA12 VAL 80 HA 0.13 -0.17 0.39 -0.75 4.13 3.73 1wpiA12 VAL 80 HB 0.21 -0.10 -0.01 -0.04 2.12 2.18 1wpiA12 VAL 80 HG13 0.00 0.09 0.08 -0.04 0.97 1.10 1wpiA12 VAL 80 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1wpiA12 LEU 81 H 0.06 1.70 0.14 -0.55 8.37 9.72 1wpiA12 LEU 81 HA 0.22 -0.02 0.25 -0.75 4.35 4.05 1wpiA12 LEU 81 HB2 0.06 -0.08 -0.22 -0.04 1.64 1.35 1wpiA12 LEU 81 HB3 0.04 -0.06 -0.79 -0.04 1.64 0.78 1wpiA12 LEU 81 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 1wpiA12 LEU 81 HD13 0.02 0.02 -0.30 -0.04 0.93 0.62 1wpiA12 LEU 81 HD23 0.08 0.01 0.03 -0.04 0.89 0.97 1wpiA12 LYS 82 H 0.09 0.01 -1.27 -0.55 8.42 6.68 1wpiA12 LYS 82 HA 0.07 0.19 0.87 -0.75 4.32 4.69 1wpiA12 LYS 82 HB2 0.03 0.34 0.07 -0.04 1.87 2.28 1wpiA12 LYS 82 HB3 0.08 -0.30 0.23 -0.04 1.79 1.75 1wpiA12 LYS 82 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1wpiA12 LYS 82 HG3 0.03 0.03 0.03 -0.04 1.46 1.52 1wpiA12 LYS 82 HD2 0.00 0.01 -0.07 -0.04 1.69 1.60 1wpiA12 LYS 82 HD3 0.01 -0.01 -0.17 -0.04 1.68 1.47 1wpiA12 LYS 82 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1wpiA12 LYS 82 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1wpiA12 TYR 83 H 0.14 0.02 0.23 -0.55 8.29 8.13 1wpiA12 TYR 83 HA 0.10 0.20 0.73 -0.75 4.56 4.83 1wpiA12 TYR 83 HB2 0.01 -0.03 -0.17 -0.04 3.06 2.82 1wpiA12 TYR 83 HB3 0.01 -0.02 -0.00 -0.04 2.98 2.93 1wpiA12 TYR 83 HD2 0.01 0.03 0.02 -0.04 7.15 7.17 1wpiA12 TYR 83 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 1wpiA12 LYS 84 H 0.06 0.41 0.33 -0.55 8.42 8.67 1wpiA12 LYS 84 HA 0.03 0.11 0.42 -0.75 4.32 4.13 1wpiA12 LYS 84 HB2 -0.09 0.12 0.36 -0.04 1.87 2.22 1wpiA12 LYS 84 HB3 -0.29 -0.30 0.11 -0.04 1.79 1.27 1wpiA12 LYS 84 HG2 -0.31 -0.07 0.11 -0.04 1.46 1.15 1wpiA12 LYS 84 HG3 -0.06 0.07 0.08 -0.04 1.46 1.51 1wpiA12 LYS 84 HD2 -0.10 0.06 0.02 -0.04 1.69 1.63 1wpiA12 LYS 84 HD3 -0.21 -0.03 0.04 -0.04 1.68 1.44 1wpiA12 LYS 84 HE2 -0.72 -0.06 0.03 -0.04 2.99 2.20 1wpiA12 LYS 84 HE3 -0.06 0.04 0.02 -0.04 2.99 2.95 1wpiA12 HIS 85 H -0.39 0.13 0.02 -0.55 8.41 7.62 1wpiA12 HIS 85 HA -0.08 0.05 0.28 -0.75 4.63 4.13 1wpiA12 HIS 85 HB2 0.41 0.02 -0.06 -0.04 3.26 3.58 1wpiA12 HIS 85 HB3 -0.19 0.04 0.01 -0.04 3.20 3.02 1wpiA12 HIS 85 HD2 -0.02 0.02 0.04 -0.04 6.97 6.97 1wpiA12 HIS 85 HE1 -0.07 0.04 -0.01 -0.04 7.75 7.67 1wpiA12 THR 86 H 0.16 -0.07 -1.15 -0.55 8.28 6.67 1wpiA12 THR 86 HA 0.23 -0.07 0.29 -0.75 4.39 4.10 1wpiA12 THR 86 HB 0.18 -0.05 0.11 -0.04 4.32 4.53 1wpiA12 THR 86 HG23 0.06 0.09 -0.52 -0.04 1.22 0.80 1wpiA12 ASP 87 H 0.03 1.31 -0.32 -0.55 8.40 8.87 1wpiA12 ASP 87 HA -0.13 0.03 0.29 -0.75 4.63 4.07 1wpiA12 ASP 87 HB2 0.03 0.12 0.03 -0.04 2.71 2.85 1wpiA12 ASP 87 HB3 -0.00 -0.12 0.09 -0.04 2.70 2.63 1wpiA12 PRO 88 HA -0.01 0.03 0.53 -0.51 4.44 4.47 1wpiA12 PRO 88 HB2 -0.02 0.04 0.16 -0.04 2.28 2.42 1wpiA12 PRO 88 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 1wpiA12 PRO 88 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 1wpiA12 PRO 88 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1wpiA12 PRO 88 HD2 0.01 0.12 0.14 -0.04 3.68 3.90 1wpiA12 PRO 88 HD3 0.02 0.13 0.22 -0.04 3.65 3.97 1wpiA12 THR 89 H -0.05 0.20 -1.17 -0.55 8.28 6.71 1wpiA12 THR 89 HA -0.13 0.12 0.66 -0.75 4.39 4.28 1wpiA12 THR 89 HB -0.14 -0.05 -0.01 -0.04 4.32 4.08 1wpiA12 THR 89 HG23 -0.74 -0.07 -0.05 -0.04 1.22 0.32 1wpiA12 PHE 90 H 0.03 0.36 0.02 -0.55 8.34 8.19 1wpiA12 PHE 90 HA -0.02 0.18 1.01 -0.75 4.62 5.03 1wpiA12 PHE 90 HB2 0.00 0.13 -0.02 -0.04 3.15 3.22 1wpiA12 PHE 90 HB3 -0.02 -0.06 -0.04 -0.04 3.06 2.90 1wpiA12 PHE 90 HD2 0.04 0.00 -0.14 -0.04 7.28 7.14 1wpiA12 PHE 90 HE2 0.08 -0.07 -0.25 -0.04 7.38 7.11 1wpiA12 PHE 90 HZ -0.01 0.01 -0.12 -0.04 7.32 7.16 1wpiA12 GLY 91 H 0.08 0.27 -0.01 -0.55 8.43 8.23 1wpiA12 GLY 91 HA2 0.30 0.00 0.22 -0.51 4.01 4.03 1wpiA12 GLY 91 HA3 0.07 -0.00 0.35 -0.51 4.01 3.91 1wpiA12 MET 92 H -0.20 0.11 0.08 -0.55 8.47 7.92 1wpiA12 MET 92 HA -2.04 0.00 0.38 -0.75 4.52 2.11 1wpiA12 MET 92 HB2 -0.33 0.03 -0.01 -0.04 2.15 1.79 1wpiA12 MET 92 HB3 -0.24 0.00 0.13 -0.04 2.03 1.88 1wpiA12 MET 92 HG2 -0.23 -0.22 -0.16 -0.04 2.63 1.98 1wpiA12 MET 92 HG3 -0.14 0.06 -0.02 -0.04 2.56 2.42 1wpiA12 MET 92 HE3 -0.05 0.07 -0.06 -0.04 2.10 2.01 1wpiA12 ASP 93 H -0.30 0.07 -0.78 -0.55 8.40 6.84 1wpiA12 ASP 93 HA -0.21 0.07 1.08 -0.75 4.63 4.81 1wpiA12 ASP 93 HB2 -0.12 0.04 0.02 -0.04 2.71 2.61 1wpiA12 ASP 93 HB3 -0.06 -0.07 -0.01 -0.04 2.70 2.51 1wpiA12 LEU 94 H 0.03 -0.03 0.21 -0.55 8.37 8.03 1wpiA12 LEU 94 HA 0.30 0.17 1.00 -0.75 4.35 5.07 1wpiA12 LEU 94 HB2 0.15 0.27 0.19 -0.04 1.64 2.21 1wpiA12 LEU 94 HB3 0.14 -0.17 0.13 -0.04 1.64 1.70 1wpiA12 LEU 94 HG 0.04 -0.10 -0.37 -0.04 1.64 1.17 1wpiA12 LEU 94 HD13 -0.24 -0.01 -0.02 -0.04 0.93 0.62 1wpiA12 LEU 94 HD23 -0.10 0.00 -0.30 -0.04 0.89 0.45 1wpiA12 GLN 95 H 0.07 0.14 0.10 -0.55 8.47 8.24 1wpiA12 GLN 95 HA 0.08 0.06 0.28 -0.75 4.36 4.03 1wpiA12 GLN 95 HB2 0.04 0.04 0.02 -0.04 2.15 2.21 1wpiA12 GLN 95 HB3 0.05 0.04 0.00 -0.04 2.02 2.07 1wpiA12 GLN 95 HG2 0.07 -0.02 -0.12 -0.04 2.40 2.29 1wpiA12 GLN 95 HG3 0.06 0.04 -0.07 -0.04 2.39 2.38 1wpiA12 GLN 95 HE21 0.04 -0.15 -0.04 -0.04 6.97 6.78 1wpiA12 GLN 95 HE22 0.02 0.26 0.21 -0.04 7.69 8.13 1wpiA12 LYS 96 H 0.04 0.05 -0.68 -0.55 8.42 7.27 1wpiA12 LYS 96 HA 0.01 0.05 0.33 -0.75 4.32 3.96 1wpiA12 LYS 96 HB2 -0.02 0.26 -0.09 -0.04 1.87 1.97 1wpiA12 LYS 96 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 1wpiA12 LYS 96 HG2 -0.03 -0.12 -0.04 -0.04 1.46 1.23 1wpiA12 LYS 96 HG3 -0.04 0.05 -0.01 -0.04 1.46 1.43 1wpiA12 LYS 96 HD2 0.01 -0.12 -0.20 -0.04 1.69 1.33 1wpiA12 LYS 96 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1wpiA12 LYS 96 HE2 -0.01 0.05 0.05 -0.04 2.99 3.03 1wpiA12 LYS 96 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1wpiA12 CYS 97 H 0.12 0.56 -0.31 -0.55 8.50 8.32 1wpiA12 CYS 97 HA -0.04 0.13 0.86 -0.75 4.58 4.76 1wpiA12 CYS 97 HB2 -0.33 0.15 -0.04 -0.04 2.97 2.71 1wpiA12 CYS 97 HB3 -0.23 0.09 0.02 -0.04 2.97 2.81 1wpiA12 VAL 98 H 0.31 0.82 0.20 -0.55 8.24 9.02 1wpiA12 VAL 98 HA 0.25 0.21 0.43 -0.75 4.13 4.26 1wpiA12 VAL 98 HB 0.10 -0.05 -0.19 -0.04 2.12 1.94 1wpiA12 VAL 98 HG13 0.03 0.01 -0.25 -0.04 0.97 0.72 1wpiA12 VAL 98 HG23 -0.23 0.03 -0.04 -0.04 0.95 0.67 1wpiA12 GLN 99 H 0.09 0.46 -0.41 -0.55 8.47 8.06 1wpiA12 GLN 99 HA 0.05 -0.16 0.31 -0.75 4.36 3.80 1wpiA12 GLN 99 HB2 0.02 -0.10 -0.03 -0.04 2.15 2.01 1wpiA12 GLN 99 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1wpiA12 GLN 99 HG2 0.04 -0.12 -0.80 -0.04 2.40 1.49 1wpiA12 GLN 99 HG3 0.03 -0.27 -0.21 -0.04 2.39 1.90 1wpiA12 GLN 99 HE21 -0.01 -0.10 0.05 -0.04 6.97 6.88 1wpiA12 GLN 99 HE22 -0.00 -0.13 0.03 -0.04 7.69 7.55 1wpiA12 ARG 100 H 0.06 0.05 -1.00 -0.55 8.46 7.02 1wpiA12 ARG 100 HA 0.03 0.05 0.25 -0.75 4.34 3.91 1wpiA12 ARG 100 HB2 0.01 0.14 0.45 -0.04 1.90 2.46 1wpiA12 ARG 100 HB3 0.01 -0.11 -0.36 -0.04 1.80 1.29 1wpiA12 ARG 100 HG2 -0.01 -0.07 -0.05 -0.04 1.67 1.50 1wpiA12 ARG 100 HG3 -0.01 0.00 -0.32 -0.04 1.67 1.30 1wpiA12 ARG 100 HD2 -0.01 0.05 0.14 -0.04 3.22 3.36 1wpiA12 ARG 100 HD3 -0.02 -0.05 0.05 -0.04 3.22 3.17 1wpiA12 GLY 101 H 0.03 -0.01 -0.11 -0.55 8.43 7.80 1wpiA12 GLY 101 HA2 0.01 0.06 0.28 -0.51 4.01 3.84 1wpiA12 GLY 101 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 1wpiA12 LEU 102 H -0.00 0.04 0.11 -0.55 8.37 7.97 1wpiA12 LEU 102 HA 0.03 -0.04 0.38 -0.75 4.35 3.97 1wpiA12 LEU 102 HB2 -0.14 -0.01 0.03 -0.04 1.64 1.48 1wpiA12 LEU 102 HB3 0.18 -0.01 0.00 -0.04 1.64 1.76 1wpiA12 LEU 102 HG -0.37 0.01 -0.00 -0.04 1.64 1.24 1wpiA12 LEU 102 HD13 -0.81 -0.02 0.02 -0.04 0.93 0.08 1wpiA12 LEU 102 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.91 1wpiA12 TRP 103 H 0.29 0.14 0.20 -0.55 7.97 8.06 1wpiA12 TRP 103 HA 0.03 0.15 0.81 -0.75 4.62 4.85 1wpiA12 TRP 103 HB2 0.07 -0.16 -0.07 -0.04 3.23 3.03 1wpiA12 TRP 103 HB3 0.05 0.04 -0.10 -0.04 3.23 3.19 1wpiA12 TRP 103 HD1 0.02 0.15 -0.20 -0.04 7.22 7.15 1wpiA12 TRP 103 HE1 0.04 -0.04 -0.00 -0.04 10.20 10.16 1wpiA12 TRP 103 HE3 0.04 0.06 -0.04 -0.04 7.59 7.62 1wpiA12 TRP 103 HZ2 0.03 -0.03 0.00 -0.04 7.44 7.41 1wpiA12 TRP 103 HZ3 0.03 0.05 0.01 -0.04 7.13 7.18 1wpiA12 TRP 103 HH2 0.03 -0.01 0.00 -0.04 7.19 7.17 1wpiA12 ASN 104 H -0.09 0.11 0.13 -0.55 8.53 8.13 1wpiA12 ASN 104 HA 0.06 0.20 0.69 -0.75 4.76 4.95 1wpiA12 ASN 104 HB2 -0.01 -0.00 0.02 -0.04 2.88 2.85 1wpiA12 ASN 104 HB3 -0.05 0.06 0.12 -0.04 2.79 2.87 1wpiA12 ASN 104 HD21 -0.27 0.08 0.11 -0.04 7.03 6.91 1wpiA12 ASN 104 HD22 -0.48 -0.02 0.09 -0.04 7.74 7.30 1wpiA12 PRO 105 HA 0.11 0.10 0.48 -0.51 4.44 4.62 1wpiA12 PRO 105 HB2 0.01 0.04 0.04 -0.04 2.28 2.32 1wpiA12 PRO 105 HB3 -0.00 -0.10 0.08 -0.04 2.02 1.96 1wpiA12 PRO 105 HG2 0.01 0.27 -0.08 -0.04 2.03 2.19 1wpiA12 PRO 105 HG3 -0.02 -0.09 0.04 -0.04 2.03 1.93 1wpiA12 PRO 105 HD2 0.05 -0.00 0.22 -0.04 3.68 3.91 1wpiA12 PRO 105 HD3 0.10 0.56 0.46 -0.04 3.65 4.73 1wpiA12 LYS 106 H 0.04 0.06 -0.13 -0.55 8.42 7.84 1wpiA12 LYS 106 HA 0.04 0.18 0.20 -0.75 4.32 3.98 1wpiA12 LYS 106 HB2 0.04 -0.01 0.13 -0.04 1.87 1.99 1wpiA12 LYS 106 HB3 0.02 -0.09 0.06 -0.04 1.79 1.75 1wpiA12 LYS 106 HG2 0.01 -0.05 -0.14 -0.04 1.46 1.24 1wpiA12 LYS 106 HG3 0.04 -0.19 -0.66 -0.04 1.46 0.60 1wpiA12 LYS 106 HD2 0.06 -0.09 -0.15 -0.04 1.69 1.48 1wpiA12 LYS 106 HD3 0.09 0.02 -0.71 -0.04 1.68 1.04 1wpiA12 LYS 106 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.90 1wpiA12 LYS 106 HE3 0.05 0.13 -0.17 -0.04 2.99 2.97 1wpiA12 GLU 107 H 0.04 0.08 -0.72 -0.55 8.60 7.46 1wpiA12 GLU 107 HA 0.06 0.12 1.06 -0.75 4.29 4.77 1wpiA12 GLU 107 HB2 0.03 0.00 -0.00 -0.04 2.09 2.09 1wpiA12 GLU 107 HB3 0.06 -0.17 0.02 -0.04 1.99 1.86 1wpiA12 GLU 107 HG2 0.07 -0.17 0.13 -0.04 2.34 2.32 1wpiA12 GLU 107 HG3 0.06 0.38 0.03 -0.04 2.34 2.77 1wpiA12 ALA 108 H 0.10 0.10 0.18 -0.55 8.40 8.23 1wpiA12 ALA 108 HA 0.11 0.23 0.97 -0.75 4.34 4.89 1wpiA12 ALA 108 HB3 0.12 0.01 -0.05 -0.04 1.41 1.45 1wpiA12 LEU 109 H 0.17 0.38 0.13 -0.55 8.37 8.50 1wpiA12 LEU 109 HA 0.10 0.09 0.82 -0.75 4.35 4.60 1wpiA12 LEU 109 HB2 0.18 -0.03 0.10 -0.04 1.64 1.85 1wpiA12 LEU 109 HB3 0.26 0.01 0.03 -0.04 1.64 1.91 1wpiA12 LEU 109 HG -0.06 -0.01 -0.02 -0.04 1.64 1.51 1wpiA12 LEU 109 HD13 -0.04 0.05 -0.04 -0.04 0.93 0.86 1wpiA12 LEU 109 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.70 1wpiA12 TRP 110 H 0.15 0.25 0.14 -0.55 7.97 7.96 1wpiA12 TRP 110 HA 0.06 0.13 0.89 -0.75 4.62 4.94 1wpiA12 TRP 110 HB2 0.07 0.01 -0.10 -0.04 3.23 3.17 1wpiA12 TRP 110 HB3 0.09 0.08 -0.13 -0.04 3.23 3.23 1wpiA12 TRP 110 HD1 0.12 0.15 -0.54 -0.04 7.22 6.91 1wpiA12 TRP 110 HE1 0.25 0.00 -0.04 -0.04 10.20 10.37 1wpiA12 TRP 110 HE3 -0.06 0.03 -0.49 -0.04 7.59 7.03 1wpiA12 TRP 110 HZ2 -1.13 0.07 -0.22 -0.04 7.44 6.12 1wpiA12 TRP 110 HZ3 -0.25 0.12 -0.74 -0.04 7.13 6.22 1wpiA12 TRP 110 HH2 -0.78 -0.02 -0.19 -0.04 7.19 6.16 1wpiA12 VAL 111 H 0.16 0.76 0.31 -0.55 8.24 8.92 1wpiA12 VAL 111 HA -0.61 -0.02 0.96 -0.75 4.13 3.72 1wpiA12 VAL 111 HB -0.30 -0.05 0.07 -0.04 2.12 1.80 1wpiA12 VAL 111 HG13 -0.20 0.00 -0.32 -0.04 0.97 0.42 1wpiA12 VAL 111 HG23 0.18 0.01 -0.03 -0.04 0.95 1.07 1wpiA12 ASP 112 H -0.15 0.61 0.53 -0.55 8.40 8.84 1wpiA12 ASP 112 HA 0.33 0.03 1.22 -0.75 4.63 5.45 1wpiA12 ASP 112 HB2 0.15 -0.29 0.03 -0.04 2.71 2.56 1wpiA12 ASP 112 HB3 0.17 -0.07 0.06 -0.04 2.70 2.82 1wpiA12 TRP 113 H 0.60 0.26 0.20 -0.55 7.97 8.48 1wpiA12 TRP 113 HA 0.09 0.27 0.82 -0.75 4.62 5.05 1wpiA12 TRP 113 HB2 0.05 -0.19 0.29 -0.04 3.23 3.33 1wpiA12 TRP 113 HB3 0.09 0.08 0.10 -0.04 3.23 3.47 1wpiA12 TRP 113 HD1 0.07 -0.03 0.00 -0.04 7.22 7.23 1wpiA12 TRP 113 HE1 0.01 0.06 -0.10 -0.04 10.20 10.13 1wpiA12 TRP 113 HE3 0.06 0.01 -0.02 -0.04 7.59 7.60 1wpiA12 TRP 113 HZ2 -0.54 0.01 -0.09 -0.04 7.44 6.77 1wpiA12 TRP 113 HZ3 -0.27 0.02 -0.03 -0.04 7.13 6.81 1wpiA12 TRP 113 HH2 -0.78 0.00 -0.06 -0.04 7.19 6.31 1wpiA12 GLU 114 H 0.29 0.16 0.21 -0.55 8.60 8.72 1wpiA12 GLU 114 HA 0.13 0.12 0.36 -0.75 4.29 4.15 1wpiA12 GLU 114 HB2 0.09 -0.12 0.18 -0.04 2.09 2.20 1wpiA12 GLU 114 HB3 0.07 0.11 0.11 -0.04 1.99 2.24 1wpiA12 GLU 114 HG2 0.08 0.06 0.10 -0.04 2.34 2.54 1wpiA12 GLU 114 HG3 0.10 -0.04 0.13 -0.04 2.34 2.48 1wpiA12 ASN 115 H 0.17 -0.14 -1.11 -0.55 8.53 6.91 1wpiA12 ASN 115 HA 0.07 0.28 0.57 -0.75 4.76 4.92 1wpiA12 ASN 115 HB2 0.11 0.07 -0.15 -0.04 2.88 2.88 1wpiA12 ASN 115 HB3 0.05 0.04 0.05 -0.04 2.79 2.90 1wpiA12 ASN 115 HD21 0.22 -0.06 -0.18 -0.04 7.03 6.97 1wpiA12 ASN 115 HD22 0.23 0.62 0.36 -0.04 7.74 8.90 1wpiA12 LYS 116 H 0.09 1.37 -0.06 -0.55 8.42 9.27 1wpiA12 LYS 116 HA 0.00 0.00 0.31 -0.75 4.32 3.88 1wpiA12 LYS 116 HB2 0.01 -0.05 0.13 -0.04 1.87 1.91 1wpiA12 LYS 116 HB3 0.04 -0.03 -0.17 -0.04 1.79 1.59 1wpiA12 LYS 116 HG2 0.03 -0.09 -0.15 -0.04 1.46 1.20 1wpiA12 LYS 116 HG3 0.03 0.39 0.04 -0.04 1.46 1.88 1wpiA12 LYS 116 HD2 0.00 0.02 0.18 -0.04 1.69 1.86 1wpiA12 LYS 116 HD3 0.01 -0.10 0.07 -0.04 1.68 1.62 1wpiA12 LYS 116 HE2 0.02 -0.19 0.09 -0.04 2.99 2.87 1wpiA12 LYS 116 HE3 0.03 0.19 0.06 -0.04 2.99 3.23 1wpiA12 LEU 117 H 0.06 0.02 -0.52 -0.55 8.37 7.39 1wpiA12 LEU 117 HA 0.07 0.17 0.83 -0.75 4.35 4.66 1wpiA12 LEU 117 HB2 0.13 0.03 -0.21 -0.04 1.64 1.54 1wpiA12 LEU 117 HB3 0.34 -0.10 -0.14 -0.04 1.64 1.71 1wpiA12 LEU 117 HG 0.05 -0.05 -0.06 -0.04 1.64 1.54 1wpiA12 LEU 117 HD13 0.10 0.03 0.14 -0.04 0.93 1.15 1wpiA12 LEU 117 HD23 0.06 0.05 -0.13 -0.04 0.89 0.83 1wpiA12 VAL 118 H -0.21 0.35 0.16 -0.55 8.24 7.99 1wpiA12 VAL 118 HA -1.53 0.05 0.82 -0.75 4.13 2.72 1wpiA12 VAL 118 HB -0.67 -0.03 0.20 -0.04 2.12 1.58 1wpiA12 VAL 118 HG13 -0.38 0.02 -0.28 -0.04 0.97 0.29 1wpiA12 VAL 118 HG23 -0.46 0.02 -0.21 -0.04 0.95 0.26 1wpiA12 GLY 119 H -1.81 0.70 0.44 -0.55 8.43 7.21 1wpiA12 GLY 119 HA2 -0.47 -0.04 0.31 -0.51 4.01 3.30 1wpiA12 GLY 119 HA3 -0.34 0.07 0.48 -0.51 4.01 3.71 1wpiA12 ASN 120 H 0.22 0.18 0.22 -0.55 8.53 8.61 1wpiA12 ASN 120 HA 0.01 0.11 1.09 -0.75 4.76 5.22 1wpiA12 ASN 120 HB2 -0.04 0.03 -0.05 -0.04 2.88 2.77 1wpiA12 ASN 120 HB3 0.06 -0.07 0.07 -0.04 2.79 2.81 1wpiA12 ASN 120 HD21 0.06 -0.08 -0.14 -0.04 7.03 6.83 1wpiA12 ASN 120 HD22 0.06 0.09 -0.08 -0.04 7.74 7.76 1wpiA12 GLU 121 H 0.18 0.25 0.21 -0.55 8.60 8.70 1wpiA12 GLU 121 HA 0.14 0.08 0.52 -0.75 4.29 4.28 1wpiA12 GLU 121 HB2 0.22 0.04 0.47 -0.04 2.09 2.79 1wpiA12 GLU 121 HB3 0.12 -0.07 0.19 -0.04 1.99 2.18 1wpiA12 GLU 121 HG2 0.14 -0.07 -0.48 -0.04 2.34 1.88 1wpiA12 GLU 121 HG3 0.19 0.11 -0.23 -0.04 2.34 2.37 1wpiA12 PRO 122 HA 0.14 0.16 0.55 -0.51 4.44 4.78 1wpiA12 PRO 122 HB2 0.06 0.06 0.05 -0.04 2.28 2.41 1wpiA12 PRO 122 HB3 0.09 0.10 0.14 -0.04 2.02 2.31 1wpiA12 PRO 122 HG2 0.06 0.05 0.18 -0.04 2.03 2.28 1wpiA12 PRO 122 HG3 0.07 0.18 0.21 -0.04 2.03 2.45 1wpiA12 PRO 122 HD2 0.09 0.09 0.32 -0.04 3.68 4.14 1wpiA12 PRO 122 HD3 0.10 0.10 0.39 -0.04 3.65 4.20 1wpiA12 ALA 123 H 0.06 0.20 0.07 -0.55 8.40 8.18 1wpiA12 ALA 123 HA -0.00 0.09 0.39 -0.75 4.34 4.06 1wpiA12 ALA 123 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 1wpiA12 ASP 124 H 0.05 0.06 -0.67 -0.55 8.40 7.29 1wpiA12 ASP 124 HA -0.22 0.03 0.25 -0.75 4.63 3.94 1wpiA12 ASP 124 HB2 0.26 0.24 -0.09 -0.04 2.71 3.08 1wpiA12 ASP 124 HB3 -0.59 -0.03 -0.24 -0.04 2.70 1.79 1wpiA12 ILE 125 H -0.09 0.32 -0.47 -0.55 8.25 7.46 1wpiA12 ILE 125 HA -0.35 -0.04 0.20 -0.75 4.18 3.25 1wpiA12 ILE 125 HB 0.04 0.19 0.12 -0.04 1.89 2.20 1wpiA12 ILE 125 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.44 1wpiA12 ILE 125 HG13 0.23 -0.09 -0.06 -0.04 1.21 1.26 1wpiA12 ILE 125 HG23 0.05 0.05 -0.17 -0.04 0.93 0.82 1wpiA12 ILE 125 HD13 0.17 0.05 -0.02 -0.04 0.88 1.04 1wpiA12 ASP 126 H -0.07 0.20 -0.30 -0.55 8.40 7.68 1wpiA12 ASP 126 HA -0.02 -0.21 0.19 -0.75 4.63 3.84 1wpiA12 ASP 126 HB2 -0.03 -0.08 0.05 -0.04 2.71 2.61 1wpiA12 ASP 126 HB3 -0.05 0.21 0.10 -0.04 2.70 2.92 1wpiA12 LYS 127 H -0.22 0.32 -0.39 -0.55 8.42 7.58 1wpiA12 LYS 127 HA -0.06 -0.04 0.29 -0.75 4.32 3.74 1wpiA12 LYS 127 HB2 -0.60 0.09 0.17 -0.04 1.87 1.48 1wpiA12 LYS 127 HB3 -0.78 -0.01 -0.03 -0.04 1.79 0.93 1wpiA12 LYS 127 HG2 -0.19 -0.08 -0.04 -0.04 1.46 1.11 1wpiA12 LYS 127 HG3 -0.13 -0.01 -0.00 -0.04 1.46 1.28 1wpiA12 LYS 127 HD2 0.08 -0.01 -0.09 -0.04 1.69 1.63 1wpiA12 LYS 127 HD3 -0.09 0.04 -0.04 -0.04 1.68 1.54 1wpiA12 LYS 127 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1wpiA12 LYS 127 HE3 -0.05 -0.05 -0.16 -0.04 2.99 2.69 1wpiA12 TYR 128 H -0.65 0.48 -0.12 -0.55 8.29 7.45 1wpiA12 TYR 128 HA -0.16 0.10 0.52 -0.75 4.56 4.27 1wpiA12 TYR 128 HB2 -0.77 -0.15 0.09 -0.04 3.06 2.19 1wpiA12 TYR 128 HB3 -0.38 -0.01 -0.04 -0.04 2.98 2.50 1wpiA12 TYR 128 HD2 -1.05 0.02 -0.25 -0.04 7.15 5.84 1wpiA12 TYR 128 HE2 -0.08 -0.06 -0.08 -0.04 6.85 6.59 1wpiA12 ILE 129 H -0.18 0.18 0.05 -0.55 8.25 7.75 1wpiA12 ILE 129 HA -0.06 0.05 0.85 -0.75 4.18 4.26 1wpiA12 ILE 129 HB -0.69 -0.05 -0.11 -0.04 1.89 0.99 1wpiA12 ILE 129 HG12 -0.19 -0.09 -0.16 -0.04 1.49 1.01 1wpiA12 ILE 129 HG13 -0.13 0.04 -0.30 -0.04 1.21 0.79 1wpiA12 ILE 129 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.59 1wpiA12 ILE 129 HD13 -0.23 0.02 0.01 -0.04 0.88 0.64 1wpiA12 ILE 130 H 0.05 0.15 -0.04 -0.55 8.25 7.85 1wpiA12 ILE 130 HA 0.04 0.02 -0.07 -0.75 4.18 3.41 1wpiA12 ILE 130 HB 0.07 -0.19 0.26 -0.04 1.89 1.98 1wpiA12 ILE 130 HG12 0.08 0.19 0.09 -0.04 1.49 1.81 1wpiA12 ILE 130 HG13 0.17 -0.15 0.08 -0.04 1.21 1.27 1wpiA12 ILE 130 HG23 0.00 0.13 0.10 -0.04 0.93 1.12 1wpiA12 ILE 130 HD13 0.08 0.02 0.09 -0.04 0.88 1.04 1wpiA12 GLN 131 H 0.14 0.04 0.19 -0.55 8.47 8.29 1wpiA12 GLN 131 HA 0.33 0.26 0.82 -0.75 4.36 5.01 1wpiA12 GLN 131 HB2 -0.07 0.02 -0.39 -0.04 2.15 1.66 1wpiA12 GLN 131 HB3 0.03 -0.06 -0.05 -0.04 2.02 1.90 1wpiA12 GLN 131 HG2 0.02 -0.01 0.31 -0.04 2.40 2.67 1wpiA12 GLN 131 HG3 -0.02 0.06 0.15 -0.04 2.39 2.54 1wpiA12 GLN 131 HE21 0.01 0.08 -0.01 -0.04 6.97 7.01 1wpiA12 GLN 131 HE22 -0.01 -0.11 0.13 -0.04 7.69 7.66 1wpiA12 ARG 132 H 0.18 -0.17 0.15 -0.55 8.46 8.07 1wpiA12 ARG 132 HA -0.52 0.20 0.92 -0.75 4.34 4.18 1wpiA12 ARG 132 HB2 -0.04 -0.11 -0.20 -0.04 1.90 1.51 1wpiA12 ARG 132 HB3 -0.08 0.20 -0.54 -0.04 1.80 1.34 1wpiA12 ARG 132 HG2 0.11 0.21 -0.80 -0.04 1.67 1.15 1wpiA12 ARG 132 HG3 0.07 -0.04 -0.17 -0.04 1.67 1.49 1wpiA12 ARG 132 HD2 -0.01 0.03 -0.20 -0.04 3.22 3.00 1wpiA12 ARG 132 HD3 0.04 -0.06 -0.12 -0.04 3.22 3.05 1wpiA12 LYS 133 H 0.43 -0.16 -0.20 -0.55 8.42 7.93 1wpiA12 LYS 133 HA 0.16 0.08 0.12 -0.75 4.32 3.92 1wpiA12 LYS 133 HB2 0.04 0.06 -0.22 -0.04 1.87 1.70 1wpiA12 LYS 133 HB3 0.50 0.17 -0.33 -0.04 1.79 2.08 1wpiA12 LYS 133 HG2 0.11 0.07 -0.03 -0.04 1.46 1.57 1wpiA12 LYS 133 HG3 0.14 -0.06 0.05 -0.04 1.46 1.56 1wpiA12 LYS 133 HD2 0.07 -0.06 0.03 -0.04 1.69 1.69 1wpiA12 LYS 133 HD3 0.03 0.14 -0.01 -0.04 1.68 1.80 1wpiA12 LYS 133 HE2 0.11 -0.15 -0.13 -0.04 2.99 2.78 1wpiA12 LYS 133 HE3 0.09 0.14 -0.52 -0.04 2.99 2.67