============================================================================= 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 19.712 -11.857 10.094 -99.200 -91.000 TRP 4 1.040 23.343 -6.811 5.155 -99.200 -91.000 TRP6 4 1.020 25.002 -5.253 4.579 -99.200 -91.000 PHE 17 1.000 -3.678 -3.270 -1.740 -99.200 -91.000 HIS 40 0.900 17.717 -9.754 -7.906 -99.200 -91.000 PHE 42 1.000 10.969 -7.296 -1.742 -99.200 -91.000 PHE 50 1.000 -11.571 2.148 -1.868 -99.200 -91.000 TRP 53 1.040 -13.896 -4.202 6.587 -99.200 -91.000 TRP6 53 1.020 -13.212 -4.327 8.829 -99.200 -91.000 TYR 58 0.840 -7.421 -11.929 5.766 -99.200 -91.000 TYR 83 0.840 -20.992 7.986 6.417 -99.200 -91.000 HIS 85 0.900 -15.073 12.282 -3.017 -99.200 -91.000 PHE 90 1.000 -11.452 7.588 -4.406 -99.200 -91.000 TRP 103 1.040 -7.481 16.485 -4.341 -99.200 -91.000 TRP6 103 1.020 -9.133 17.125 -2.801 -99.200 -91.000 TRP 110 1.040 5.307 -2.850 3.237 -99.200 -91.000 TRP6 110 1.020 4.844 -5.059 2.589 -99.200 -91.000 TRP 113 1.040 -3.078 -11.558 3.803 -99.200 -91.000 TRP6 113 1.020 -3.422 -13.836 4.254 -99.200 -91.000 TYR 128 0.840 8.231 -6.444 7.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wpiA1 MET 1 HA 0.11 -0.09 0.11 -0.75 4.52 3.90 1wpiA1 MET 1 HB2 -0.04 -0.06 0.01 -0.04 2.15 2.02 1wpiA1 MET 1 HB3 0.02 -0.01 0.02 -0.04 2.03 2.02 1wpiA1 MET 1 HG2 -0.06 0.03 0.00 -0.04 2.63 2.56 1wpiA1 MET 1 HG3 -0.07 -0.01 -0.11 -0.04 2.56 2.32 1wpiA1 MET 1 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1wpiA1 SER 2 H -0.09 0.05 0.05 -0.55 8.46 7.92 1wpiA1 SER 2 HA -0.21 -0.03 0.40 -0.75 4.49 3.91 1wpiA1 SER 2 HB2 -0.35 0.22 -0.19 -0.04 3.95 3.59 1wpiA1 SER 2 HB3 -0.34 -0.02 0.15 -0.04 3.93 3.68 1wpiA1 PHE 3 H -0.06 0.24 0.16 -0.55 8.34 8.13 1wpiA1 PHE 3 HA -0.02 0.18 0.58 -0.75 4.62 4.61 1wpiA1 PHE 3 HB2 0.03 -0.07 -0.10 -0.04 3.15 2.96 1wpiA1 PHE 3 HB3 0.10 -0.18 0.10 -0.04 3.06 3.04 1wpiA1 PHE 3 HD2 0.08 -0.15 -0.12 -0.04 7.28 7.04 1wpiA1 PHE 3 HE2 0.04 0.01 0.01 -0.04 7.38 7.40 1wpiA1 PHE 3 HZ 0.03 -0.08 0.03 -0.04 7.32 7.26 1wpiA1 TRP 4 H 0.58 0.16 0.18 -0.55 7.97 8.34 1wpiA1 TRP 4 HA 0.07 0.17 0.67 -0.75 4.62 4.77 1wpiA1 TRP 4 HB2 0.07 0.03 0.13 -0.04 3.23 3.42 1wpiA1 TRP 4 HB3 0.05 0.04 0.05 -0.04 3.23 3.32 1wpiA1 TRP 4 HD1 0.13 -0.01 0.08 -0.04 7.22 7.38 1wpiA1 TRP 4 HE1 0.05 0.02 -0.02 -0.04 10.20 10.21 1wpiA1 TRP 4 HE3 0.03 0.02 0.01 -0.04 7.59 7.61 1wpiA1 TRP 4 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.39 1wpiA1 TRP 4 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 1wpiA1 TRP 4 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.14 1wpiA1 LYS 5 H 0.28 0.01 0.10 -0.55 8.42 8.26 1wpiA1 LYS 5 HA 0.13 0.22 0.62 -0.75 4.32 4.54 1wpiA1 LYS 5 HB2 0.05 -0.06 0.02 -0.04 1.87 1.83 1wpiA1 LYS 5 HB3 0.06 0.27 0.11 -0.04 1.79 2.19 1wpiA1 LYS 5 HG2 0.12 -0.05 0.03 -0.04 1.46 1.52 1wpiA1 LYS 5 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1wpiA1 LYS 5 HD2 0.12 0.08 -0.20 -0.04 1.69 1.65 1wpiA1 LYS 5 HD3 0.04 -0.21 -0.08 -0.04 1.68 1.40 1wpiA1 LYS 5 HE2 -0.00 -0.09 -0.06 -0.04 2.99 2.80 1wpiA1 LYS 5 HE3 -0.02 0.23 0.01 -0.04 2.99 3.17 1wpiA1 THR 6 H 0.22 -0.20 -0.49 -0.55 8.28 7.26 1wpiA1 THR 6 HA 0.23 -0.07 0.20 -0.75 4.39 4.00 1wpiA1 THR 6 HB 0.09 -0.05 -0.01 -0.04 4.32 4.30 1wpiA1 THR 6 HG23 0.08 -0.09 -0.22 -0.04 1.22 0.94 1wpiA1 LEU 7 H 0.02 0.19 -0.04 -0.55 8.37 7.99 1wpiA1 LEU 7 HA 0.04 0.04 0.47 -0.75 4.35 4.15 1wpiA1 LEU 7 HB2 0.07 0.17 0.10 -0.04 1.64 1.94 1wpiA1 LEU 7 HB3 0.09 -0.04 -0.39 -0.04 1.64 1.25 1wpiA1 LEU 7 HG 0.08 0.15 -0.28 -0.04 1.64 1.55 1wpiA1 LEU 7 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.96 1wpiA1 LEU 7 HD23 0.19 0.00 -0.34 -0.04 0.89 0.70 1wpiA1 GLN 8 H 0.02 0.16 0.10 -0.55 8.47 8.21 1wpiA1 GLN 8 HA 0.00 0.13 0.77 -0.75 4.36 4.51 1wpiA1 GLN 8 HB2 0.02 -0.02 0.05 -0.04 2.15 2.17 1wpiA1 GLN 8 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1wpiA1 GLN 8 HG2 0.01 -0.07 0.06 -0.04 2.40 2.37 1wpiA1 GLN 8 HG3 0.03 0.03 0.04 -0.04 2.39 2.46 1wpiA1 GLN 8 HE21 0.01 0.01 -0.05 -0.04 6.97 6.89 1wpiA1 GLN 8 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1wpiA1 ARG 9 H -0.00 0.09 0.11 -0.55 8.46 8.11 1wpiA1 ARG 9 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 1wpiA1 ARG 9 HB2 0.02 0.12 -0.24 -0.04 1.90 1.76 1wpiA1 ARG 9 HB3 0.03 0.02 0.08 -0.04 1.80 1.88 1wpiA1 ARG 9 HG2 0.01 0.02 0.02 -0.04 1.67 1.67 1wpiA1 ARG 9 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 1wpiA1 ARG 9 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1wpiA1 ARG 9 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.15 1wpiA1 GLN 10 H -0.01 0.05 0.06 -0.55 8.47 8.02 1wpiA1 GLN 10 HA 0.06 0.21 0.59 -0.75 4.36 4.47 1wpiA1 GLN 10 HB2 -0.05 0.00 0.04 -0.04 2.15 2.11 1wpiA1 GLN 10 HB3 -0.08 0.04 -0.01 -0.04 2.02 1.93 1wpiA1 GLN 10 HG2 -0.08 0.09 -0.20 -0.04 2.40 2.17 1wpiA1 GLN 10 HG3 -0.09 -0.15 -0.04 -0.04 2.39 2.07 1wpiA1 GLN 10 HE21 -0.45 0.12 -0.00 -0.04 6.97 6.59 1wpiA1 GLN 10 HE22 -0.52 -0.04 0.01 -0.04 7.69 7.10 1wpiA1 PRO 11 HA 0.06 0.13 0.31 -0.51 4.44 4.44 1wpiA1 PRO 11 HB2 0.11 -0.10 0.07 -0.04 2.28 2.32 1wpiA1 PRO 11 HB3 0.15 -0.25 0.10 -0.04 2.02 1.98 1wpiA1 PRO 11 HG2 -0.36 0.07 -0.09 -0.04 2.03 1.61 1wpiA1 PRO 11 HG3 -0.07 0.04 0.02 -0.04 2.03 1.97 1wpiA1 PRO 11 HD2 -0.26 0.13 0.04 -0.04 3.68 3.55 1wpiA1 PRO 11 HD3 0.10 0.31 0.18 -0.04 3.65 4.21 1wpiA1 ARG 12 H 0.10 -0.10 0.10 -0.55 8.46 8.01 1wpiA1 ARG 12 HA 0.06 0.25 0.73 -0.75 4.34 4.63 1wpiA1 ARG 12 HB2 0.06 0.08 -0.20 -0.04 1.90 1.80 1wpiA1 ARG 12 HB3 0.08 -0.07 0.05 -0.04 1.80 1.81 1wpiA1 ARG 12 HG2 0.05 -0.05 -0.05 -0.04 1.67 1.58 1wpiA1 ARG 12 HG3 0.05 0.04 0.12 -0.04 1.67 1.84 1wpiA1 ARG 12 HD2 0.04 0.03 -0.04 -0.04 3.22 3.20 1wpiA1 ARG 12 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.16 1wpiA1 THR 13 H 0.14 0.03 0.18 -0.55 8.28 8.08 1wpiA1 THR 13 HA 0.13 0.24 0.80 -0.75 4.39 4.80 1wpiA1 THR 13 HB 0.17 -0.08 0.14 -0.04 4.32 4.51 1wpiA1 THR 13 HG23 0.10 0.03 -0.12 -0.04 1.22 1.18 1wpiA1 ILE 14 H 0.18 0.45 0.21 -0.55 8.25 8.55 1wpiA1 ILE 14 HA 0.61 0.09 0.93 -0.75 4.18 5.06 1wpiA1 ILE 14 HB 0.15 -0.06 0.28 -0.04 1.89 2.22 1wpiA1 ILE 14 HG12 0.28 0.22 -0.11 -0.04 1.49 1.84 1wpiA1 ILE 14 HG13 -0.40 0.06 -0.15 -0.04 1.21 0.69 1wpiA1 ILE 14 HG23 -1.10 0.02 -0.13 -0.04 0.93 -0.32 1wpiA1 ILE 14 HD13 -0.10 -0.00 -0.38 -0.04 0.88 0.36 1wpiA1 SER 15 H 0.69 0.46 0.31 -0.55 8.46 9.38 1wpiA1 SER 15 HA 0.27 0.10 0.86 -0.75 4.49 4.96 1wpiA1 SER 15 HB2 0.34 0.08 0.18 -0.04 3.95 4.51 1wpiA1 SER 15 HB3 0.39 -0.01 -0.03 -0.04 3.93 4.24 1wpiA1 LEU 16 H 0.26 0.46 0.31 -0.55 8.37 8.86 1wpiA1 LEU 16 HA 0.46 0.24 1.21 -0.75 4.35 5.50 1wpiA1 LEU 16 HB2 0.21 -0.09 0.03 -0.04 1.64 1.75 1wpiA1 LEU 16 HB3 0.16 0.05 0.31 -0.04 1.64 2.11 1wpiA1 LEU 16 HG 0.12 -0.13 -0.05 -0.04 1.64 1.53 1wpiA1 LEU 16 HD13 0.19 -0.05 -0.12 -0.04 0.93 0.91 1wpiA1 LEU 16 HD23 0.29 -0.04 -0.27 -0.04 0.89 0.83 1wpiA1 PHE 17 H 0.46 0.70 0.40 -0.55 8.34 9.35 1wpiA1 PHE 17 HA 0.07 0.40 1.04 -0.75 4.62 5.38 1wpiA1 PHE 17 HB2 0.07 -0.05 0.13 -0.04 3.15 3.26 1wpiA1 PHE 17 HB3 0.06 0.10 0.08 -0.04 3.06 3.26 1wpiA1 PHE 17 HD2 0.07 0.00 -0.40 -0.04 7.28 6.91 1wpiA1 PHE 17 HE2 0.04 -0.01 -0.21 -0.04 7.38 7.16 1wpiA1 PHE 17 HZ 0.03 -0.03 -0.15 -0.04 7.32 7.12 1wpiA1 THR 18 H 0.09 -0.02 0.55 -0.55 8.28 8.35 1wpiA1 THR 18 HA 0.11 0.22 0.94 -0.75 4.39 4.91 1wpiA1 THR 18 HB 0.06 -0.17 0.09 -0.04 4.32 4.25 1wpiA1 THR 18 HG23 0.05 -0.06 -0.15 -0.04 1.22 1.02 1wpiA1 ASN 19 H 0.08 0.32 0.04 -0.55 8.53 8.42 1wpiA1 ASN 19 HA 0.09 0.01 0.60 -0.75 4.76 4.71 1wpiA1 ASN 19 HB2 0.07 0.20 -0.03 -0.04 2.88 3.08 1wpiA1 ASN 19 HB3 0.04 -0.05 0.18 -0.04 2.79 2.93 1wpiA1 ASN 19 HD21 0.15 -0.09 0.01 -0.04 7.03 7.06 1wpiA1 ASN 19 HD22 0.14 0.80 -0.13 -0.04 7.74 8.51 1wpiA1 ASP 20 H 0.07 -0.08 -0.12 -0.55 8.40 7.73 1wpiA1 ASP 20 HA 0.06 -0.11 0.27 -0.75 4.63 4.10 1wpiA1 ASP 20 HB2 0.09 0.04 -0.14 -0.04 2.71 2.65 1wpiA1 ASP 20 HB3 0.08 0.09 -0.05 -0.04 2.70 2.77 1wpiA1 ILE 21 H 0.05 0.11 -0.06 -0.55 8.25 7.80 1wpiA1 ILE 21 HA 0.04 0.12 0.54 -0.75 4.18 4.13 1wpiA1 ILE 21 HB 0.03 -0.21 -0.12 -0.04 1.89 1.56 1wpiA1 ILE 21 HG12 0.05 0.17 -0.59 -0.04 1.49 1.09 1wpiA1 ILE 21 HG13 0.05 -0.30 -0.76 -0.04 1.21 0.15 1wpiA1 ILE 21 HG23 0.04 0.06 -0.12 -0.04 0.93 0.86 1wpiA1 ILE 21 HD13 0.04 -0.03 -0.42 -0.04 0.88 0.42 1wpiA1 ALA 22 H 0.03 0.03 -0.21 -0.55 8.40 7.71 1wpiA1 ALA 22 HA 0.03 0.31 0.78 -0.75 4.34 4.71 1wpiA1 ALA 22 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1wpiA1 SER 23 H 0.02 0.16 0.07 -0.55 8.46 8.16 1wpiA1 SER 23 HA 0.02 0.11 0.33 -0.75 4.49 4.20 1wpiA1 SER 23 HB2 0.01 -0.00 0.16 -0.04 3.95 4.08 1wpiA1 SER 23 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 1wpiA1 ASN 24 H 0.01 0.09 -0.05 -0.55 8.53 8.04 1wpiA1 ASN 24 HA 0.02 0.24 0.70 -0.75 4.76 4.97 1wpiA1 ASN 24 HB2 0.01 0.12 0.17 -0.04 2.88 3.14 1wpiA1 ASN 24 HB3 0.01 -0.39 0.25 -0.04 2.79 2.62 1wpiA1 ASN 24 HD21 0.00 0.03 0.03 -0.04 7.03 7.05 1wpiA1 ASN 24 HD22 0.00 0.09 0.02 -0.04 7.74 7.81 1wpiA1 ILE 25 H 0.03 0.43 0.19 -0.55 8.25 8.35 1wpiA1 ILE 25 HA 0.04 0.03 0.16 -0.75 4.18 3.65 1wpiA1 ILE 25 HB 0.04 0.01 0.14 -0.04 1.89 2.03 1wpiA1 ILE 25 HG12 0.05 0.16 0.05 -0.04 1.49 1.71 1wpiA1 ILE 25 HG13 0.05 -0.30 0.06 -0.04 1.21 0.98 1wpiA1 ILE 25 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 1wpiA1 ILE 25 HD13 0.03 0.08 0.10 -0.04 0.88 1.05 1wpiA1 LYS 26 H 0.02 0.01 -0.46 -0.55 8.42 7.44 1wpiA1 LYS 26 HA 0.03 0.17 0.53 -0.75 4.32 4.30 1wpiA1 LYS 26 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 1wpiA1 LYS 26 HB3 0.01 0.06 -0.08 -0.04 1.79 1.75 1wpiA1 LYS 26 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 1wpiA1 LYS 26 HG3 0.03 -0.07 -0.16 -0.04 1.46 1.22 1wpiA1 LYS 26 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1wpiA1 LYS 26 HD3 0.01 0.08 0.00 -0.04 1.68 1.73 1wpiA1 LYS 26 HE2 0.02 0.10 0.02 -0.04 2.99 3.08 1wpiA1 LYS 26 HE3 0.02 -0.16 0.04 -0.04 2.99 2.85 1wpiA1 SER 27 H 0.01 -0.01 -0.09 -0.55 8.46 7.83 1wpiA1 SER 27 HA 0.01 0.05 0.40 -0.75 4.49 4.19 1wpiA1 SER 27 HB2 0.00 -0.02 0.14 -0.04 3.95 4.04 1wpiA1 SER 27 HB3 0.01 -0.03 0.10 -0.04 3.93 3.96 1wpiA1 GLN 28 H 0.02 0.31 0.04 -0.55 8.47 8.29 1wpiA1 GLN 28 HA 0.01 0.01 0.18 -0.75 4.36 3.81 1wpiA1 GLN 28 HB2 0.02 -0.16 -0.09 -0.04 2.15 1.88 1wpiA1 GLN 28 HB3 0.03 0.15 -0.33 -0.04 2.02 1.82 1wpiA1 GLN 28 HG2 0.03 -0.12 -0.16 -0.04 2.40 2.11 1wpiA1 GLN 28 HG3 0.03 0.17 -0.40 -0.04 2.39 2.15 1wpiA1 GLN 28 HE21 0.01 0.08 -0.03 -0.04 6.97 6.99 1wpiA1 GLN 28 HE22 0.02 -0.15 -0.03 -0.04 7.69 7.48 1wpiA1 LYS 29 H 0.03 0.05 -1.34 -0.55 8.42 6.61 1wpiA1 LYS 29 HA 0.05 0.08 0.23 -0.75 4.32 3.93 1wpiA1 LYS 29 HB2 0.06 0.16 0.09 -0.04 1.87 2.14 1wpiA1 LYS 29 HB3 0.05 0.31 0.16 -0.04 1.79 2.26 1wpiA1 LYS 29 HG2 0.09 0.00 -0.08 -0.04 1.46 1.43 1wpiA1 LYS 29 HG3 0.08 -0.06 -0.19 -0.04 1.46 1.25 1wpiA1 LYS 29 HD2 0.11 -0.09 0.11 -0.04 1.69 1.78 1wpiA1 LYS 29 HD3 0.07 -0.03 -0.09 -0.04 1.68 1.59 1wpiA1 LYS 29 HE2 0.07 0.23 -0.13 -0.04 2.99 3.12 1wpiA1 LYS 29 HE3 0.08 -0.21 0.15 -0.04 2.99 2.97 1wpiA1 CYS 30 H 0.04 0.27 0.10 -0.55 8.50 8.36 1wpiA1 CYS 30 HA 0.03 0.16 0.72 -0.75 4.58 4.74 1wpiA1 CYS 30 HB2 0.02 -0.02 -0.02 -0.04 2.97 2.91 1wpiA1 CYS 30 HB3 0.03 0.04 -0.01 -0.04 2.97 2.99 1wpiA1 LEU 31 H 0.01 0.10 0.16 -0.55 8.37 8.09 1wpiA1 LEU 31 HA -0.02 0.02 0.28 -0.75 4.35 3.88 1wpiA1 LEU 31 HB2 0.00 -0.06 0.25 -0.04 1.64 1.79 1wpiA1 LEU 31 HB3 -0.01 0.01 -0.13 -0.04 1.64 1.46 1wpiA1 LEU 31 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1wpiA1 LEU 31 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.88 1wpiA1 LEU 31 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 1wpiA1 GLN 32 H 0.01 0.46 -0.67 -0.55 8.47 7.71 1wpiA1 GLN 32 HA -0.00 0.05 0.40 -0.75 4.36 4.05 1wpiA1 GLN 32 HB2 0.01 0.44 0.09 -0.04 2.15 2.65 1wpiA1 GLN 32 HB3 0.01 0.03 -0.07 -0.04 2.02 1.95 1wpiA1 GLN 32 HG2 0.01 -0.14 -0.20 -0.04 2.40 2.02 1wpiA1 GLN 32 HG3 0.01 -0.09 -0.02 -0.04 2.39 2.26 1wpiA1 GLN 32 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1wpiA1 GLN 32 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 1wpiA1 LEU 33 H 0.01 0.15 -0.36 -0.55 8.37 7.63 1wpiA1 LEU 33 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1wpiA1 LEU 33 HB2 0.03 0.37 0.34 -0.04 1.64 2.34 1wpiA1 LEU 33 HB3 0.01 -0.10 0.26 -0.04 1.64 1.77 1wpiA1 LEU 33 HG 0.03 -0.11 0.13 -0.04 1.64 1.65 1wpiA1 LEU 33 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1wpiA1 LEU 33 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1wpiA1 LEU 34 H -0.00 0.75 -0.12 -0.55 8.37 8.45 1wpiA1 LEU 34 HA -0.00 -0.08 0.45 -0.75 4.35 3.96 1wpiA1 LEU 34 HB2 -0.03 0.08 -0.11 -0.04 1.64 1.54 1wpiA1 LEU 34 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.67 1wpiA1 LEU 34 HG 0.01 0.01 -0.10 -0.04 1.64 1.53 1wpiA1 LEU 34 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.74 1wpiA1 LEU 34 HD23 -0.02 -0.03 -0.48 -0.04 0.89 0.32 1wpiA1 LYS 35 H -0.01 0.15 -0.95 -0.55 8.42 7.06 1wpiA1 LYS 35 HA -0.02 -0.00 0.31 -0.75 4.32 3.85 1wpiA1 LYS 35 HB2 -0.01 0.09 0.26 -0.04 1.87 2.17 1wpiA1 LYS 35 HB3 -0.01 0.13 0.12 -0.04 1.79 2.00 1wpiA1 LYS 35 HG2 -0.02 -0.01 0.10 -0.04 1.46 1.49 1wpiA1 LYS 35 HG3 -0.01 -0.14 0.02 -0.04 1.46 1.30 1wpiA1 LYS 35 HD2 -0.01 0.04 0.07 -0.04 1.69 1.75 1wpiA1 LYS 35 HD3 -0.01 0.05 0.17 -0.04 1.68 1.85 1wpiA1 LYS 35 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1wpiA1 LYS 35 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.90 1wpiA1 GLY 36 H -0.01 -0.06 -1.48 -0.55 8.43 6.34 1wpiA1 GLY 36 HA2 -0.00 0.05 0.53 -0.51 4.01 4.08 1wpiA1 GLY 36 HA3 -0.00 -0.13 0.34 -0.51 4.01 3.71 1wpiA1 ASP 37 H -0.01 -0.05 0.09 -0.55 8.40 7.89 1wpiA1 ASP 37 HA -0.01 0.06 0.32 -0.75 4.63 4.24 1wpiA1 ASP 37 HB2 -0.00 -0.03 0.17 -0.04 2.71 2.80 1wpiA1 ASP 37 HB3 -0.01 0.05 0.16 -0.04 2.70 2.86 1wpiA1 VAL 38 H -0.04 0.01 0.06 -0.55 8.24 7.72 1wpiA1 VAL 38 HA -0.06 0.24 0.66 -0.75 4.13 4.23 1wpiA1 VAL 38 HB -0.05 0.03 -0.14 -0.04 2.12 1.92 1wpiA1 VAL 38 HG13 -0.06 0.03 0.02 -0.04 0.97 0.92 1wpiA1 VAL 38 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 1wpiA1 SER 39 H -0.13 0.17 0.08 -0.55 8.46 8.03 1wpiA1 SER 39 HA -0.06 0.45 0.70 -0.75 4.49 4.82 1wpiA1 SER 39 HB2 -0.27 -0.08 0.09 -0.04 3.95 3.65 1wpiA1 SER 39 HB3 -0.21 0.02 0.05 -0.04 3.93 3.75 1wpiA1 HIS 40 H -0.03 0.46 0.39 -0.55 8.41 8.69 1wpiA1 HIS 40 HA -0.14 0.06 0.33 -0.75 4.63 4.13 1wpiA1 HIS 40 HB2 -0.06 0.01 -0.31 -0.04 3.26 2.86 1wpiA1 HIS 40 HB3 -0.05 -0.13 0.17 -0.04 3.20 3.15 1wpiA1 HIS 40 HD2 -0.10 -0.02 0.01 -0.04 6.97 6.81 1wpiA1 HIS 40 HE1 -0.05 -0.05 0.04 -0.04 7.75 7.65 1wpiA1 ARG 41 H 0.02 0.11 0.08 -0.55 8.46 8.12 1wpiA1 ARG 41 HA 0.01 -0.03 0.39 -0.75 4.34 3.96 1wpiA1 ARG 41 HB2 0.03 -0.09 0.05 -0.04 1.90 1.85 1wpiA1 ARG 41 HB3 0.10 0.17 -0.35 -0.04 1.80 1.67 1wpiA1 ARG 41 HG2 0.07 0.31 -0.08 -0.04 1.67 1.92 1wpiA1 ARG 41 HG3 0.28 -0.06 -0.34 -0.04 1.67 1.51 1wpiA1 ARG 41 HD2 0.04 -0.09 -0.01 -0.04 3.22 3.12 1wpiA1 ARG 41 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1wpiA1 PHE 42 H 0.13 0.52 -0.77 -0.55 8.34 7.66 1wpiA1 PHE 42 HA -0.04 0.17 0.79 -0.75 4.62 4.78 1wpiA1 PHE 42 HB2 -0.09 0.02 -0.03 -0.04 3.15 3.00 1wpiA1 PHE 42 HB3 -0.09 0.03 -0.30 -0.04 3.06 2.65 1wpiA1 PHE 42 HD2 -0.11 0.13 -0.27 -0.04 7.28 6.99 1wpiA1 PHE 42 HE2 -0.19 -0.13 -0.68 -0.04 7.38 6.33 1wpiA1 PHE 42 HZ -0.21 -0.08 -0.20 -0.04 7.32 6.79 1wpiA1 ASP 43 H 0.06 0.30 0.14 -0.55 8.40 8.35 1wpiA1 ASP 43 HA -0.33 0.15 0.86 -0.75 4.63 4.55 1wpiA1 ASP 43 HB2 -0.00 0.01 0.16 -0.04 2.71 2.84 1wpiA1 ASP 43 HB3 -0.07 0.03 -0.01 -0.04 2.70 2.60 1wpiA1 VAL 44 H -0.44 0.17 0.15 -0.55 8.24 7.58 1wpiA1 VAL 44 HA 0.06 0.14 0.77 -0.75 4.13 4.35 1wpiA1 VAL 44 HB -0.16 -0.06 -0.00 -0.04 2.12 1.86 1wpiA1 VAL 44 HG13 0.09 0.00 -0.08 -0.04 0.97 0.94 1wpiA1 VAL 44 HG23 -0.93 0.02 -0.10 -0.04 0.95 -0.11 1wpiA1 GLU 45 H 0.07 0.32 0.26 -0.55 8.60 8.71 1wpiA1 GLU 45 HA 0.01 0.14 1.06 -0.75 4.29 4.74 1wpiA1 GLU 45 HB2 0.10 0.16 0.12 -0.04 2.09 2.42 1wpiA1 GLU 45 HB3 0.11 -0.20 0.26 -0.04 1.99 2.12 1wpiA1 GLU 45 HG2 0.03 -0.05 -0.06 -0.04 2.34 2.22 1wpiA1 GLU 45 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 1wpiA1 ILE 46 H 0.00 0.22 0.11 -0.55 8.25 8.03 1wpiA1 ILE 46 HA 0.06 0.24 1.02 -0.75 4.18 4.73 1wpiA1 ILE 46 HB -0.00 -0.01 0.13 -0.04 1.89 1.97 1wpiA1 ILE 46 HG12 -0.00 -0.09 -0.06 -0.04 1.49 1.30 1wpiA1 ILE 46 HG13 0.02 0.08 -0.26 -0.04 1.21 1.01 1wpiA1 ILE 46 HG23 0.02 -0.05 -0.07 -0.04 0.93 0.79 1wpiA1 ILE 46 HD13 -0.02 -0.01 -0.29 -0.04 0.88 0.52 1wpiA1 ALA 47 H 0.03 0.81 0.28 -0.55 8.40 8.98 1wpiA1 ALA 47 HA -0.04 0.10 0.87 -0.75 4.34 4.51 1wpiA1 ALA 47 HB3 -0.14 -0.01 -0.08 -0.04 1.41 1.14 1wpiA1 ASN 48 H -0.05 0.21 0.15 -0.55 8.53 8.30 1wpiA1 ASN 48 HA 0.00 -0.04 1.18 -0.75 4.76 5.14 1wpiA1 ASN 48 HB2 0.04 0.01 -0.00 -0.04 2.88 2.89 1wpiA1 ASN 48 HB3 0.02 -0.01 -0.02 -0.04 2.79 2.74 1wpiA1 ASN 48 HD21 0.00 -0.03 0.02 -0.04 7.03 6.99 1wpiA1 ASN 48 HD22 -0.00 0.05 0.07 -0.04 7.74 7.82 1wpiA1 ARG 49 H 0.01 0.37 0.33 -0.55 8.46 8.61 1wpiA1 ARG 49 HA 0.07 -0.06 0.59 -0.75 4.34 4.18 1wpiA1 ARG 49 HB2 0.02 0.06 0.20 -0.04 1.90 2.14 1wpiA1 ARG 49 HB3 -0.08 0.11 -0.08 -0.04 1.80 1.71 1wpiA1 ARG 49 HG2 -0.61 -0.09 -0.19 -0.04 1.67 0.73 1wpiA1 ARG 49 HG3 -0.22 0.12 -0.31 -0.04 1.67 1.23 1wpiA1 ARG 49 HD2 -0.21 0.01 -0.14 -0.04 3.22 2.84 1wpiA1 ARG 49 HD3 -0.64 -0.01 -0.21 -0.04 3.22 2.33 1wpiA1 PHE 50 H 0.28 0.27 0.40 -0.55 8.34 8.73 1wpiA1 PHE 50 HA 0.12 0.12 0.63 -0.75 4.62 4.73 1wpiA1 PHE 50 HB2 0.13 -0.21 0.34 -0.04 3.15 3.37 1wpiA1 PHE 50 HB3 0.12 0.04 0.37 -0.04 3.06 3.56 1wpiA1 PHE 50 HD2 0.08 -0.08 0.05 -0.04 7.28 7.28 1wpiA1 PHE 50 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.23 1wpiA1 PHE 50 HZ 0.12 -0.01 -0.12 -0.04 7.32 7.27 1wpiA1 PRO 51 HA 0.16 0.09 0.45 -0.51 4.44 4.63 1wpiA1 PRO 51 HB2 -0.20 -0.03 0.15 -0.04 2.28 2.16 1wpiA1 PRO 51 HB3 -0.20 0.03 0.05 -0.04 2.02 1.86 1wpiA1 PRO 51 HG2 -0.18 -0.01 -0.01 -0.04 2.03 1.79 1wpiA1 PRO 51 HG3 -0.01 0.08 0.04 -0.04 2.03 2.09 1wpiA1 PRO 51 HD2 -0.27 0.09 0.09 -0.04 3.68 3.55 1wpiA1 PRO 51 HD3 0.20 0.24 0.29 -0.04 3.65 4.35 1wpiA1 THR 52 H -0.03 0.66 -0.05 -0.55 8.28 8.31 1wpiA1 THR 52 HA -0.21 0.11 0.36 -0.75 4.39 3.89 1wpiA1 THR 52 HB 0.14 -0.15 0.07 -0.04 4.32 4.34 1wpiA1 THR 52 HG23 0.31 0.05 -0.03 -0.04 1.22 1.52 1wpiA1 TRP 53 H 0.23 0.24 0.17 -0.55 7.97 8.06 1wpiA1 TRP 53 HA -0.05 0.08 0.34 -0.75 4.62 4.24 1wpiA1 TRP 53 HB2 -0.05 0.05 0.07 -0.04 3.23 3.27 1wpiA1 TRP 53 HB3 -0.02 0.04 0.14 -0.04 3.23 3.34 1wpiA1 TRP 53 HD1 0.01 -0.06 -0.21 -0.04 7.22 6.92 1wpiA1 TRP 53 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.09 1wpiA1 TRP 53 HE3 -0.04 -0.03 -0.03 -0.04 7.59 7.45 1wpiA1 TRP 53 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 1wpiA1 TRP 53 HZ3 -0.04 0.05 -0.03 -0.04 7.13 7.07 1wpiA1 TRP 53 HH2 -0.04 0.04 -0.02 -0.04 7.19 7.13 1wpiA1 ASP 54 H 0.20 0.04 -0.33 -0.55 8.40 7.76 1wpiA1 ASP 54 HA -0.08 0.11 0.30 -0.75 4.63 4.21 1wpiA1 ASP 54 HB2 0.12 -0.07 0.06 -0.04 2.71 2.77 1wpiA1 ASP 54 HB3 0.06 0.08 -0.08 -0.04 2.70 2.71 1wpiA1 GLN 55 H 0.04 0.14 -0.20 -0.55 8.47 7.90 1wpiA1 GLN 55 HA 0.12 0.17 0.59 -0.75 4.36 4.49 1wpiA1 GLN 55 HB2 0.11 -0.02 0.06 -0.04 2.15 2.26 1wpiA1 GLN 55 HB3 0.16 0.04 -0.11 -0.04 2.02 2.07 1wpiA1 GLN 55 HG2 0.06 0.01 -0.03 -0.04 2.40 2.41 1wpiA1 GLN 55 HG3 0.09 0.01 0.03 -0.04 2.39 2.48 1wpiA1 GLN 55 HE21 0.14 0.03 -0.02 -0.04 6.97 7.07 1wpiA1 GLN 55 HE22 0.06 0.01 -0.08 -0.04 7.69 7.63 1wpiA1 LEU 56 H -0.03 0.54 -0.15 -0.55 8.37 8.18 1wpiA1 LEU 56 HA -0.03 0.02 0.38 -0.75 4.35 3.97 1wpiA1 LEU 56 HB2 -0.11 0.01 -0.10 -0.04 1.64 1.40 1wpiA1 LEU 56 HB3 -0.03 0.17 -0.10 -0.04 1.64 1.63 1wpiA1 LEU 56 HG -0.07 -0.18 -0.16 -0.04 1.64 1.18 1wpiA1 LEU 56 HD13 -0.07 0.04 -0.29 -0.04 0.93 0.57 1wpiA1 LEU 56 HD23 0.08 0.04 -0.27 -0.04 0.89 0.70 1wpiA1 GLN 57 H -0.44 0.52 -0.61 -0.55 8.47 7.39 1wpiA1 GLN 57 HA -1.19 -0.05 0.27 -0.75 4.36 2.64 1wpiA1 GLN 57 HB2 -1.14 -0.09 0.06 -0.04 2.15 0.94 1wpiA1 GLN 57 HB3 -0.98 0.26 0.16 -0.04 2.02 1.42 1wpiA1 GLN 57 HG2 -0.58 0.06 0.03 -0.04 2.40 1.87 1wpiA1 GLN 57 HG3 -0.67 -0.13 -0.14 -0.04 2.39 1.41 1wpiA1 GLN 57 HE21 -1.80 0.00 -0.07 -0.04 6.97 5.06 1wpiA1 GLN 57 HE22 -0.76 -0.02 -0.09 -0.04 7.69 6.78 1wpiA1 TYR 58 H -0.01 0.28 -0.74 -0.55 8.29 7.27 1wpiA1 TYR 58 HA -0.15 0.09 0.51 -0.75 4.56 4.25 1wpiA1 TYR 58 HB2 0.16 0.08 0.10 -0.04 3.06 3.35 1wpiA1 TYR 58 HB3 -0.20 -0.00 -0.03 -0.04 2.98 2.70 1wpiA1 TYR 58 HD2 0.05 0.15 0.06 -0.04 7.15 7.36 1wpiA1 TYR 58 HE2 0.14 -0.02 0.01 -0.04 6.85 6.94 1wpiA1 MET 59 H 0.01 0.16 0.02 -0.55 8.47 8.12 1wpiA1 MET 59 HA -0.12 0.12 0.44 -0.75 4.52 4.21 1wpiA1 MET 59 HB2 -0.11 0.00 -0.06 -0.04 2.15 1.95 1wpiA1 MET 59 HB3 -0.15 -0.02 -0.04 -0.04 2.03 1.78 1wpiA1 MET 59 HG2 0.02 0.01 0.05 -0.04 2.63 2.68 1wpiA1 MET 59 HG3 -0.12 -0.04 -0.08 -0.04 2.56 2.28 1wpiA1 MET 59 HE3 0.05 -0.04 -0.36 -0.04 2.10 1.71 1wpiA1 ARG 60 H -0.13 0.93 -0.19 -0.55 8.46 8.52 1wpiA1 ARG 60 HA -0.01 -0.20 0.22 -0.75 4.34 3.58 1wpiA1 ARG 60 HB2 0.20 -0.11 -0.01 -0.04 1.90 1.94 1wpiA1 ARG 60 HB3 -0.18 0.02 -0.19 -0.04 1.80 1.41 1wpiA1 ARG 60 HG2 -0.08 -0.06 -0.07 -0.04 1.67 1.42 1wpiA1 ARG 60 HG3 -0.10 0.15 -0.31 -0.04 1.67 1.37 1wpiA1 ARG 60 HD2 0.14 -0.06 -0.06 -0.04 3.22 3.21 1wpiA1 ARG 60 HD3 0.37 -0.06 -0.09 -0.04 3.22 3.40 1wpiA1 THR 61 H -0.11 0.21 -0.71 -0.55 8.28 7.13 1wpiA1 THR 61 HA -0.03 0.09 0.65 -0.75 4.39 4.35 1wpiA1 THR 61 HB -0.07 -0.04 0.01 -0.04 4.32 4.18 1wpiA1 THR 61 HG23 -0.07 -0.02 0.01 -0.04 1.22 1.10 1wpiA1 SER 62 H -0.10 0.23 -0.02 -0.55 8.46 8.02 1wpiA1 SER 62 HA -0.09 0.08 0.65 -0.75 4.49 4.37 1wpiA1 SER 62 HB2 -0.15 -0.11 0.26 -0.04 3.95 3.90 1wpiA1 SER 62 HB3 -0.14 0.19 0.36 -0.04 3.93 4.30 1wpiA1 CYS 63 H -0.07 0.59 -0.68 -0.55 8.50 7.79 1wpiA1 CYS 63 HA -0.08 0.08 0.46 -0.75 4.58 4.28 1wpiA1 CYS 63 HB2 -0.11 0.29 -0.43 -0.04 2.97 2.68 1wpiA1 CYS 63 HB3 -0.07 -0.40 -0.08 -0.04 2.97 2.38 1wpiA1 PRO 64 HA -0.03 0.20 0.59 -0.51 4.44 4.69 1wpiA1 PRO 64 HB2 -0.03 0.02 0.01 -0.04 2.28 2.23 1wpiA1 PRO 64 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1wpiA1 PRO 64 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 1wpiA1 PRO 64 HG3 -0.04 0.09 0.10 -0.04 2.03 2.13 1wpiA1 PRO 64 HD2 -0.06 0.02 0.25 -0.04 3.68 3.85 1wpiA1 PRO 64 HD3 -0.07 0.23 0.21 -0.04 3.65 3.98 1wpiA1 GLN 65 H -0.04 0.11 -0.01 -0.55 8.47 7.99 1wpiA1 GLN 65 HA -0.02 0.24 0.71 -0.75 4.36 4.54 1wpiA1 GLN 65 HB2 -0.04 0.04 0.04 -0.04 2.15 2.15 1wpiA1 GLN 65 HB3 -0.04 -0.16 -0.15 -0.04 2.02 1.63 1wpiA1 GLN 65 HG2 -0.03 0.00 -0.03 -0.04 2.40 2.31 1wpiA1 GLN 65 HG3 -0.03 0.05 -0.09 -0.04 2.39 2.28 1wpiA1 GLN 65 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.86 1wpiA1 GLN 65 HE22 -0.03 0.07 -0.05 -0.04 7.69 7.64 1wpiA1 GLY 66 H -0.04 0.00 -0.45 -0.55 8.43 7.40 1wpiA1 GLY 66 HA2 -0.04 0.13 0.06 -0.51 4.01 3.65 1wpiA1 GLY 66 HA3 0.02 0.23 0.29 -0.51 4.01 4.03 1wpiA1 PRO 67 HA 0.00 0.07 0.54 -0.51 4.44 4.55 1wpiA1 PRO 67 HB2 0.05 0.05 -0.00 -0.04 2.28 2.34 1wpiA1 PRO 67 HB3 0.20 -0.02 0.07 -0.04 2.02 2.23 1wpiA1 PRO 67 HG2 0.06 0.07 0.10 -0.04 2.03 2.22 1wpiA1 PRO 67 HG3 0.37 0.04 0.06 -0.04 2.03 2.45 1wpiA1 PRO 67 HD2 0.06 0.24 0.12 -0.04 3.68 4.06 1wpiA1 PRO 67 HD3 0.14 0.12 0.17 -0.04 3.65 4.04 1wpiA1 VAL 68 H 0.00 0.46 0.16 -0.55 8.24 8.31 1wpiA1 VAL 68 HA -0.03 -0.01 0.34 -0.75 4.13 3.68 1wpiA1 VAL 68 HB -0.02 -0.01 0.11 -0.04 2.12 2.15 1wpiA1 VAL 68 HG13 -0.03 -0.02 0.01 -0.04 0.97 0.89 1wpiA1 VAL 68 HG23 -0.02 0.01 0.11 -0.04 0.95 1.01 1wpiA1 SER 69 H -0.03 0.30 -0.89 -0.55 8.46 7.29 1wpiA1 SER 69 HA -0.04 0.08 0.29 -0.75 4.49 4.07 1wpiA1 SER 69 HB2 -0.06 0.24 -0.20 -0.04 3.95 3.89 1wpiA1 SER 69 HB3 -0.06 -0.04 -0.10 -0.04 3.93 3.68 1wpiA1 LEU 70 H -0.05 0.35 -0.29 -0.55 8.37 7.83 1wpiA1 LEU 70 HA -0.07 0.05 0.51 -0.75 4.35 4.10 1wpiA1 LEU 70 HB2 -0.09 0.08 0.22 -0.04 1.64 1.82 1wpiA1 LEU 70 HB3 -0.13 -0.02 0.03 -0.04 1.64 1.48 1wpiA1 LEU 70 HG -0.16 0.04 0.00 -0.04 1.64 1.49 1wpiA1 LEU 70 HD13 -0.17 -0.02 -0.08 -0.04 0.93 0.62 1wpiA1 LEU 70 HD23 -0.10 -0.11 0.02 -0.04 0.89 0.67 1wpiA1 GLN 71 H -0.04 0.60 0.05 -0.55 8.47 8.54 1wpiA1 GLN 71 HA 0.00 0.00 0.24 -0.75 4.36 3.85 1wpiA1 GLN 71 HB2 -0.00 -0.10 -0.13 -0.04 2.15 1.87 1wpiA1 GLN 71 HB3 0.01 0.04 -0.13 -0.04 2.02 1.90 1wpiA1 GLN 71 HG2 -0.03 0.05 0.10 -0.04 2.40 2.49 1wpiA1 GLN 71 HG3 -0.03 -0.02 -0.05 -0.04 2.39 2.24 1wpiA1 GLN 71 HE21 -0.04 0.02 -0.09 -0.04 6.97 6.82 1wpiA1 GLN 71 HE22 -0.03 -0.02 -0.12 -0.04 7.69 7.48 1wpiA1 ARG 72 H -0.03 0.50 -0.53 -0.55 8.46 7.84 1wpiA1 ARG 72 HA -0.03 -0.07 0.50 -0.75 4.34 3.98 1wpiA1 ARG 72 HB2 -0.03 0.07 0.09 -0.04 1.90 1.99 1wpiA1 ARG 72 HB3 -0.03 -0.09 0.02 -0.04 1.80 1.66 1wpiA1 ARG 72 HG2 -0.03 -0.16 -0.01 -0.04 1.67 1.43 1wpiA1 ARG 72 HG3 -0.03 -0.10 -0.07 -0.04 1.67 1.43 1wpiA1 ARG 72 HD2 -0.03 0.01 0.02 -0.04 3.22 3.17 1wpiA1 ARG 72 HD3 -0.03 -0.11 -0.02 -0.04 3.22 3.01 1wpiA1 GLN 73 H -0.04 0.25 -0.53 -0.55 8.47 7.61 1wpiA1 GLN 73 HA -0.03 -0.01 0.44 -0.75 4.36 4.01 1wpiA1 GLN 73 HB2 -0.03 0.19 0.24 -0.04 2.15 2.51 1wpiA1 GLN 73 HB3 -0.03 0.07 0.16 -0.04 2.02 2.18 1wpiA1 GLN 73 HG2 0.00 -0.06 -0.17 -0.04 2.40 2.13 1wpiA1 GLN 73 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.27 1wpiA1 GLN 73 HE21 0.00 0.09 -0.16 -0.04 6.97 6.86 1wpiA1 GLN 73 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 1wpiA1 ILE 74 H -0.04 0.26 -0.21 -0.55 8.25 7.71 1wpiA1 ILE 74 HA -0.05 0.11 0.58 -0.75 4.18 4.07 1wpiA1 ILE 74 HB -0.09 -0.01 0.01 -0.04 1.89 1.76 1wpiA1 ILE 74 HG12 -0.06 0.06 0.05 -0.04 1.49 1.50 1wpiA1 ILE 74 HG13 -0.16 -0.05 -0.04 -0.04 1.21 0.92 1wpiA1 ILE 74 HG23 -0.07 0.06 -0.24 -0.04 0.93 0.64 1wpiA1 ILE 74 HD13 -0.64 -0.01 -0.07 -0.04 0.88 0.12 1wpiA1 PRO 75 HA -0.21 0.08 0.50 -0.51 4.44 4.31 1wpiA1 PRO 75 HB2 -0.74 -0.00 -0.07 -0.04 2.28 1.42 1wpiA1 PRO 75 HB3 -0.68 0.06 0.04 -0.04 2.02 1.40 1wpiA1 PRO 75 HG2 0.33 -0.00 -0.05 -0.04 2.03 2.27 1wpiA1 PRO 75 HG3 -0.07 0.07 -0.08 -0.04 2.03 1.91 1wpiA1 PRO 75 HD2 0.06 0.05 0.11 -0.04 3.68 3.85 1wpiA1 PRO 75 HD3 -0.02 0.19 0.16 -0.04 3.65 3.94 1wpiA1 LYS 76 H -0.16 0.15 0.16 -0.55 8.42 8.02 1wpiA1 LYS 76 HA 0.06 0.02 0.33 -0.75 4.32 3.97 1wpiA1 LYS 76 HB2 0.52 0.08 -0.47 -0.04 1.87 1.96 1wpiA1 LYS 76 HB3 0.33 -0.07 0.27 -0.04 1.79 2.29 1wpiA1 LYS 76 HG2 0.14 -0.09 0.05 -0.04 1.46 1.52 1wpiA1 LYS 76 HG3 0.35 0.05 0.03 -0.04 1.46 1.85 1wpiA1 LYS 76 HD2 0.73 0.08 -0.04 -0.04 1.69 2.42 1wpiA1 LYS 76 HD3 0.03 -0.09 0.03 -0.04 1.68 1.60 1wpiA1 LYS 76 HE2 0.11 -0.03 0.00 -0.04 2.99 3.03 1wpiA1 LYS 76 HE3 0.31 0.04 -0.01 -0.04 2.99 3.29 1wpiA1 LEU 77 H -0.02 0.20 -0.01 -0.55 8.37 8.00 1wpiA1 LEU 77 HA 0.02 0.25 0.27 -0.75 4.35 4.14 1wpiA1 LEU 77 HB2 -0.02 -0.05 -0.08 -0.04 1.64 1.44 1wpiA1 LEU 77 HB3 -0.02 0.34 -0.11 -0.04 1.64 1.82 1wpiA1 LEU 77 HG -0.03 -0.27 0.16 -0.04 1.64 1.45 1wpiA1 LEU 77 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 1wpiA1 LEU 77 HD23 -0.06 0.04 0.13 -0.04 0.89 0.96 1wpiA1 ASP 78 H -0.01 0.15 -0.12 -0.55 8.40 7.87 1wpiA1 ASP 78 HA -0.04 0.10 0.19 -0.75 4.63 4.12 1wpiA1 ASP 78 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 1wpiA1 ASP 78 HB3 0.00 -0.04 -0.07 -0.04 2.70 2.56 1wpiA1 SER 79 H 0.02 0.31 -1.02 -0.55 8.46 7.23 1wpiA1 SER 79 HA -0.03 0.04 0.59 -0.75 4.49 4.34 1wpiA1 SER 79 HB2 0.02 0.10 0.21 -0.04 3.95 4.24 1wpiA1 SER 79 HB3 -0.03 -0.06 0.12 -0.04 3.93 3.93 1wpiA1 VAL 80 H 0.11 0.53 0.17 -0.55 8.24 8.49 1wpiA1 VAL 80 HA 0.16 -0.21 0.37 -0.75 4.13 3.70 1wpiA1 VAL 80 HB 0.35 -0.08 -0.08 -0.04 2.12 2.26 1wpiA1 VAL 80 HG13 0.10 0.05 -0.09 -0.04 0.97 0.99 1wpiA1 VAL 80 HG23 0.31 0.01 -0.13 -0.04 0.95 1.11 1wpiA1 LEU 81 H 0.01 1.73 0.17 -0.55 8.37 9.73 1wpiA1 LEU 81 HA -0.03 -0.02 0.25 -0.75 4.35 3.79 1wpiA1 LEU 81 HB2 -0.03 -0.07 -0.21 -0.04 1.64 1.29 1wpiA1 LEU 81 HB3 -0.04 -0.04 -0.80 -0.04 1.64 0.71 1wpiA1 LEU 81 HG -0.05 -0.05 -0.14 -0.04 1.64 1.37 1wpiA1 LEU 81 HD13 -0.10 0.02 -0.26 -0.04 0.93 0.55 1wpiA1 LEU 81 HD23 -0.06 -0.00 0.04 -0.04 0.89 0.83 1wpiA1 LYS 82 H -0.12 0.00 -1.40 -0.55 8.42 6.35 1wpiA1 LYS 82 HA -0.48 0.18 0.87 -0.75 4.32 4.15 1wpiA1 LYS 82 HB2 -0.32 0.31 0.04 -0.04 1.87 1.86 1wpiA1 LYS 82 HB3 -0.92 -0.36 0.26 -0.04 1.79 0.72 1wpiA1 LYS 82 HG2 -0.57 -0.05 0.03 -0.04 1.46 0.83 1wpiA1 LYS 82 HG3 -1.29 0.00 0.02 -0.04 1.46 0.16 1wpiA1 LYS 82 HD2 -0.21 -0.01 -0.02 -0.04 1.69 1.41 1wpiA1 LYS 82 HD3 -0.24 0.05 -0.30 -0.04 1.68 1.15 1wpiA1 LYS 82 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.81 1wpiA1 LYS 82 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.85 1wpiA1 TYR 83 H -0.31 0.02 0.24 -0.55 8.29 7.69 1wpiA1 TYR 83 HA 0.05 0.21 0.77 -0.75 4.56 4.84 1wpiA1 TYR 83 HB2 0.02 -0.02 0.04 -0.04 3.06 3.05 1wpiA1 TYR 83 HB3 0.01 0.04 0.07 -0.04 2.98 3.06 1wpiA1 TYR 83 HD2 -0.00 0.04 -0.06 -0.04 7.15 7.08 1wpiA1 TYR 83 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 1wpiA1 LYS 84 H 0.06 0.36 0.33 -0.55 8.42 8.62 1wpiA1 LYS 84 HA 0.09 0.10 0.41 -0.75 4.32 4.16 1wpiA1 LYS 84 HB2 0.01 0.18 0.42 -0.04 1.87 2.43 1wpiA1 LYS 84 HB3 -0.09 -0.29 0.14 -0.04 1.79 1.51 1wpiA1 LYS 84 HG2 0.02 0.04 0.09 -0.04 1.46 1.57 1wpiA1 LYS 84 HG3 -0.11 0.01 0.10 -0.04 1.46 1.42 1wpiA1 LYS 84 HD2 -0.04 0.07 0.04 -0.04 1.69 1.72 1wpiA1 LYS 84 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 1wpiA1 LYS 84 HE2 -1.26 -0.09 0.08 -0.04 2.99 1.68 1wpiA1 LYS 84 HE3 -0.18 0.05 0.02 -0.04 2.99 2.84 1wpiA1 HIS 85 H -0.15 0.14 0.02 -0.55 8.41 7.88 1wpiA1 HIS 85 HA -0.01 0.04 0.28 -0.75 4.63 4.19 1wpiA1 HIS 85 HB2 0.32 0.00 -0.05 -0.04 3.26 3.50 1wpiA1 HIS 85 HB3 0.08 0.03 -0.05 -0.04 3.20 3.22 1wpiA1 HIS 85 HD2 0.35 0.12 -0.01 -0.04 6.97 7.39 1wpiA1 HIS 85 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1wpiA1 THR 86 H 0.24 -0.06 -1.17 -0.55 8.28 6.73 1wpiA1 THR 86 HA 0.33 -0.08 0.28 -0.75 4.39 4.18 1wpiA1 THR 86 HB 0.22 -0.03 0.11 -0.04 4.32 4.59 1wpiA1 THR 86 HG23 0.11 0.10 -0.56 -0.04 1.22 0.82 1wpiA1 ASP 87 H 0.13 1.34 -0.32 -0.55 8.40 9.00 1wpiA1 ASP 87 HA 0.10 0.04 0.30 -0.75 4.63 4.31 1wpiA1 ASP 87 HB2 0.07 0.10 0.02 -0.04 2.71 2.86 1wpiA1 ASP 87 HB3 0.03 -0.13 0.09 -0.04 2.70 2.65 1wpiA1 PRO 88 HA 0.02 0.04 0.52 -0.51 4.44 4.51 1wpiA1 PRO 88 HB2 -0.00 0.03 0.16 -0.04 2.28 2.43 1wpiA1 PRO 88 HB3 0.02 0.01 0.14 -0.04 2.02 2.16 1wpiA1 PRO 88 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1wpiA1 PRO 88 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1wpiA1 PRO 88 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 1wpiA1 PRO 88 HD3 0.04 0.14 0.21 -0.04 3.65 4.00 1wpiA1 THR 89 H -0.05 0.19 -1.17 -0.55 8.28 6.70 1wpiA1 THR 89 HA -0.14 0.13 0.66 -0.75 4.39 4.28 1wpiA1 THR 89 HB -0.10 -0.04 -0.03 -0.04 4.32 4.11 1wpiA1 THR 89 HG23 -0.54 -0.04 -0.10 -0.04 1.22 0.50 1wpiA1 PHE 90 H -0.13 0.39 -0.04 -0.55 8.34 8.00 1wpiA1 PHE 90 HA -0.36 0.11 0.74 -0.75 4.62 4.35 1wpiA1 PHE 90 HB2 -0.37 0.14 -0.09 -0.04 3.15 2.80 1wpiA1 PHE 90 HB3 -1.42 -0.02 -0.11 -0.04 3.06 1.46 1wpiA1 PHE 90 HD2 -0.03 -0.08 -0.10 -0.04 7.28 7.03 1wpiA1 PHE 90 HE2 0.08 -0.03 -0.09 -0.04 7.38 7.30 1wpiA1 PHE 90 HZ 0.06 0.02 -0.14 -0.04 7.32 7.22 1wpiA1 GLY 91 H -0.20 0.40 0.04 -0.55 8.43 8.13 1wpiA1 GLY 91 HA2 0.35 0.00 0.29 -0.51 4.01 4.13 1wpiA1 GLY 91 HA3 0.09 -0.02 0.36 -0.51 4.01 3.93 1wpiA1 MET 92 H 0.08 0.09 -0.03 -0.55 8.47 8.06 1wpiA1 MET 92 HA 0.13 0.01 0.33 -0.75 4.52 4.23 1wpiA1 MET 92 HB2 0.05 0.01 0.11 -0.04 2.15 2.28 1wpiA1 MET 92 HB3 0.05 0.03 0.12 -0.04 2.03 2.19 1wpiA1 MET 92 HG2 0.01 0.02 -0.25 -0.04 2.63 2.37 1wpiA1 MET 92 HG3 0.01 0.07 0.01 -0.04 2.56 2.61 1wpiA1 MET 92 HE3 -0.06 0.01 -0.87 -0.04 2.10 1.13 1wpiA1 ASP 93 H 0.04 0.16 -0.06 -0.55 8.40 7.99 1wpiA1 ASP 93 HA 0.11 0.10 1.05 -0.75 4.63 5.14 1wpiA1 ASP 93 HB2 0.03 0.05 0.19 -0.04 2.71 2.95 1wpiA1 ASP 93 HB3 0.05 -0.12 0.07 -0.04 2.70 2.66 1wpiA1 LEU 94 H 0.21 0.15 0.21 -0.55 8.37 8.39 1wpiA1 LEU 94 HA 0.22 0.18 0.61 -0.75 4.35 4.60 1wpiA1 LEU 94 HB2 0.04 -0.04 0.14 -0.04 1.64 1.74 1wpiA1 LEU 94 HB3 0.29 0.24 0.21 -0.04 1.64 2.34 1wpiA1 LEU 94 HG 0.41 0.07 -0.02 -0.04 1.64 2.06 1wpiA1 LEU 94 HD13 0.19 0.00 -0.33 -0.04 0.93 0.75 1wpiA1 LEU 94 HD23 0.04 -0.04 -0.12 -0.04 0.89 0.73 1wpiA1 GLN 95 H 0.12 0.09 -0.21 -0.55 8.47 7.93 1wpiA1 GLN 95 HA 0.12 0.08 0.28 -0.75 4.36 4.09 1wpiA1 GLN 95 HB2 0.05 0.08 -0.13 -0.04 2.15 2.12 1wpiA1 GLN 95 HB3 0.06 0.01 -0.04 -0.04 2.02 2.01 1wpiA1 GLN 95 HG2 0.05 -0.03 -0.45 -0.04 2.40 1.93 1wpiA1 GLN 95 HG3 0.10 -0.03 -0.16 -0.04 2.39 2.26 1wpiA1 GLN 95 HE21 0.03 -0.00 0.02 -0.04 6.97 6.97 1wpiA1 GLN 95 HE22 0.03 -0.02 0.08 -0.04 7.69 7.74 1wpiA1 LYS 96 H 0.07 0.26 -0.56 -0.55 8.42 7.63 1wpiA1 LYS 96 HA 0.02 0.07 0.38 -0.75 4.32 4.04 1wpiA1 LYS 96 HB2 -0.01 0.21 0.06 -0.04 1.87 2.09 1wpiA1 LYS 96 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1wpiA1 LYS 96 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1wpiA1 LYS 96 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 1wpiA1 LYS 96 HD2 0.01 0.06 -0.02 -0.04 1.69 1.69 1wpiA1 LYS 96 HD3 0.03 -0.16 -0.23 -0.04 1.68 1.28 1wpiA1 LYS 96 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1wpiA1 LYS 96 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1wpiA1 CYS 97 H 0.12 0.31 -0.38 -0.55 8.50 8.00 1wpiA1 CYS 97 HA -0.05 0.11 0.83 -0.75 4.58 4.72 1wpiA1 CYS 97 HB2 -0.10 0.10 0.12 -0.04 2.97 3.05 1wpiA1 CYS 97 HB3 -0.37 -0.06 -0.06 -0.04 2.97 2.43 1wpiA1 VAL 98 H 0.32 0.97 0.24 -0.55 8.24 9.23 1wpiA1 VAL 98 HA 0.24 0.25 0.39 -0.75 4.13 4.25 1wpiA1 VAL 98 HB 0.17 -0.00 -0.10 -0.04 2.12 2.14 1wpiA1 VAL 98 HG13 0.10 0.02 -0.48 -0.04 0.97 0.57 1wpiA1 VAL 98 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1wpiA1 GLN 99 H 0.10 0.42 -0.41 -0.55 8.47 8.04 1wpiA1 GLN 99 HA 0.06 -0.15 0.30 -0.75 4.36 3.82 1wpiA1 GLN 99 HB2 0.03 -0.09 -0.00 -0.04 2.15 2.06 1wpiA1 GLN 99 HB3 0.04 -0.05 0.11 -0.04 2.02 2.08 1wpiA1 GLN 99 HG2 0.03 -0.24 0.17 -0.04 2.40 2.32 1wpiA1 GLN 99 HG3 0.05 -0.30 -0.75 -0.04 2.39 1.35 1wpiA1 GLN 99 HE21 -0.00 -0.09 -0.00 -0.04 6.97 6.84 1wpiA1 GLN 99 HE22 0.00 -0.05 0.09 -0.04 7.69 7.70 1wpiA1 ARG 100 H 0.08 0.14 -1.00 -0.55 8.46 7.13 1wpiA1 ARG 100 HA 0.08 0.07 0.22 -0.75 4.34 3.96 1wpiA1 ARG 100 HB2 0.04 0.16 0.48 -0.04 1.90 2.54 1wpiA1 ARG 100 HB3 0.03 -0.14 -0.35 -0.04 1.80 1.30 1wpiA1 ARG 100 HG2 0.04 0.03 0.10 -0.04 1.67 1.80 1wpiA1 ARG 100 HG3 0.03 -0.07 0.02 -0.04 1.67 1.61 1wpiA1 ARG 100 HD2 0.00 -0.07 -0.12 -0.04 3.22 2.99 1wpiA1 ARG 100 HD3 0.01 -0.03 -0.38 -0.04 3.22 2.78 1wpiA1 GLY 101 H 0.03 -0.03 -0.08 -0.55 8.43 7.81 1wpiA1 GLY 101 HA2 -0.03 0.01 0.28 -0.51 4.01 3.76 1wpiA1 GLY 101 HA3 -0.04 -0.08 0.44 -0.51 4.01 3.82 1wpiA1 LEU 102 H -0.13 0.02 0.11 -0.55 8.37 7.82 1wpiA1 LEU 102 HA -0.21 -0.05 0.35 -0.75 4.35 3.69 1wpiA1 LEU 102 HB2 -0.31 -0.05 0.07 -0.04 1.64 1.31 1wpiA1 LEU 102 HB3 0.20 -0.03 -0.01 -0.04 1.64 1.76 1wpiA1 LEU 102 HG -0.46 -0.00 0.01 -0.04 1.64 1.14 1wpiA1 LEU 102 HD13 -1.14 -0.02 -0.01 -0.04 0.93 -0.28 1wpiA1 LEU 102 HD23 0.42 -0.01 -0.11 -0.04 0.89 1.15 1wpiA1 TRP 103 H 0.29 0.10 -0.18 -0.55 7.97 7.63 1wpiA1 TRP 103 HA 0.04 0.17 0.83 -0.75 4.62 4.91 1wpiA1 TRP 103 HB2 0.11 -0.12 -0.17 -0.04 3.23 3.01 1wpiA1 TRP 103 HB3 0.08 0.00 -0.12 -0.04 3.23 3.15 1wpiA1 TRP 103 HD1 0.04 -0.07 0.10 -0.04 7.22 7.25 1wpiA1 TRP 103 HE1 0.04 -0.01 0.03 -0.04 10.20 10.21 1wpiA1 TRP 103 HE3 0.15 -0.00 -0.21 -0.04 7.59 7.49 1wpiA1 TRP 103 HZ2 0.04 -0.00 0.00 -0.04 7.44 7.44 1wpiA1 TRP 103 HZ3 0.13 -0.07 -0.08 -0.04 7.13 7.07 1wpiA1 TRP 103 HH2 0.06 -0.03 -0.01 -0.04 7.19 7.16 1wpiA1 ASN 104 H 0.49 0.08 0.07 -0.55 8.53 8.62 1wpiA1 ASN 104 HA 0.16 0.29 0.94 -0.75 4.76 5.40 1wpiA1 ASN 104 HB2 0.10 0.04 0.12 -0.04 2.88 3.10 1wpiA1 ASN 104 HB3 0.12 0.07 0.10 -0.04 2.79 3.04 1wpiA1 ASN 104 HD21 0.09 0.01 0.07 -0.04 7.03 7.16 1wpiA1 ASN 104 HD22 0.12 -0.06 0.07 -0.04 7.74 7.82 1wpiA1 PRO 105 HA 0.02 0.04 0.48 -0.51 4.44 4.47 1wpiA1 PRO 105 HB2 0.03 0.10 0.11 -0.04 2.28 2.48 1wpiA1 PRO 105 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1wpiA1 PRO 105 HG2 0.07 0.04 -0.20 -0.04 2.03 1.90 1wpiA1 PRO 105 HG3 0.08 -0.08 -0.04 -0.04 2.03 1.95 1wpiA1 PRO 105 HD2 0.12 0.17 0.17 -0.04 3.68 4.10 1wpiA1 PRO 105 HD3 0.20 0.37 -0.42 -0.04 3.65 3.76 1wpiA1 LYS 106 H 0.01 0.06 0.07 -0.55 8.42 8.00 1wpiA1 LYS 106 HA 0.04 0.38 0.52 -0.75 4.32 4.51 1wpiA1 LYS 106 HB2 0.02 -0.08 0.18 -0.04 1.87 1.95 1wpiA1 LYS 106 HB3 0.03 -0.07 0.12 -0.04 1.79 1.84 1wpiA1 LYS 106 HG2 0.03 -0.04 -0.10 -0.04 1.46 1.32 1wpiA1 LYS 106 HG3 0.04 0.33 -0.96 -0.04 1.46 0.83 1wpiA1 LYS 106 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1wpiA1 LYS 106 HD3 0.01 -0.17 0.01 -0.04 1.68 1.48 1wpiA1 LYS 106 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1wpiA1 LYS 106 HE3 0.01 0.06 -0.07 -0.04 2.99 2.95 1wpiA1 GLU 107 H 0.03 0.39 0.13 -0.55 8.60 8.60 1wpiA1 GLU 107 HA 0.03 0.16 1.04 -0.75 4.29 4.77 1wpiA1 GLU 107 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.04 1wpiA1 GLU 107 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 1wpiA1 GLU 107 HG2 -0.00 -0.33 -0.13 -0.04 2.34 1.84 1wpiA1 GLU 107 HG3 -0.02 0.40 0.08 -0.04 2.34 2.77 1wpiA1 ALA 108 H 0.05 0.14 0.14 -0.55 8.40 8.18 1wpiA1 ALA 108 HA 0.09 0.23 0.93 -0.75 4.34 4.84 1wpiA1 ALA 108 HB3 0.09 0.00 -0.04 -0.04 1.41 1.41 1wpiA1 LEU 109 H 0.14 0.41 0.11 -0.55 8.37 8.49 1wpiA1 LEU 109 HA 0.06 0.06 0.92 -0.75 4.35 4.64 1wpiA1 LEU 109 HB2 -0.00 -0.07 0.05 -0.04 1.64 1.58 1wpiA1 LEU 109 HB3 -0.07 0.01 -0.03 -0.04 1.64 1.50 1wpiA1 LEU 109 HG 0.06 -0.02 -0.33 -0.04 1.64 1.30 1wpiA1 LEU 109 HD13 0.21 0.07 -0.26 -0.04 0.93 0.91 1wpiA1 LEU 109 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 1wpiA1 TRP 110 H 0.16 0.40 0.25 -0.55 7.97 8.23 1wpiA1 TRP 110 HA 0.07 0.19 1.04 -0.75 4.62 5.17 1wpiA1 TRP 110 HB2 0.06 -0.02 -0.04 -0.04 3.23 3.19 1wpiA1 TRP 110 HB3 0.03 0.18 0.15 -0.04 3.23 3.55 1wpiA1 TRP 110 HD1 0.06 -0.20 -0.58 -0.04 7.22 6.47 1wpiA1 TRP 110 HE1 0.34 0.09 -0.20 -0.04 10.20 10.39 1wpiA1 TRP 110 HE3 0.09 0.06 -0.10 -0.04 7.59 7.60 1wpiA1 TRP 110 HZ2 -0.00 -0.00 -0.09 -0.04 7.44 7.31 1wpiA1 TRP 110 HZ3 0.10 -0.30 0.14 -0.04 7.13 7.02 1wpiA1 TRP 110 HH2 0.01 -0.11 0.01 -0.04 7.19 7.05 1wpiA1 VAL 111 H 0.31 0.80 0.32 -0.55 8.24 9.12 1wpiA1 VAL 111 HA -0.86 0.12 1.09 -0.75 4.13 3.72 1wpiA1 VAL 111 HB -0.25 0.01 -0.04 -0.04 2.12 1.80 1wpiA1 VAL 111 HG13 -0.37 0.01 -0.41 -0.04 0.97 0.16 1wpiA1 VAL 111 HG23 -0.03 0.05 -0.04 -0.04 0.95 0.88 1wpiA1 ASP 112 H -0.74 0.74 0.25 -0.55 8.40 8.10 1wpiA1 ASP 112 HA 0.13 0.17 1.17 -0.75 4.63 5.35 1wpiA1 ASP 112 HB2 0.06 0.13 0.12 -0.04 2.71 2.97 1wpiA1 ASP 112 HB3 -0.08 -0.06 0.39 -0.04 2.70 2.91 1wpiA1 TRP 113 H 0.30 0.35 0.28 -0.55 7.97 8.35 1wpiA1 TRP 113 HA -0.08 0.24 0.84 -0.75 4.62 4.87 1wpiA1 TRP 113 HB2 -0.03 0.00 -0.00 -0.04 3.23 3.16 1wpiA1 TRP 113 HB3 -0.04 0.02 0.05 -0.04 3.23 3.22 1wpiA1 TRP 113 HD1 -0.12 -0.01 -0.09 -0.04 7.22 6.95 1wpiA1 TRP 113 HE1 -0.91 0.02 0.01 -0.04 10.20 9.28 1wpiA1 TRP 113 HE3 -0.10 -0.02 0.10 -0.04 7.59 7.53 1wpiA1 TRP 113 HZ2 -2.01 0.01 0.01 -0.04 7.44 5.40 1wpiA1 TRP 113 HZ3 -0.12 0.01 0.03 -0.04 7.13 7.01 1wpiA1 TRP 113 HH2 -0.22 0.00 0.01 -0.04 7.19 6.94 1wpiA1 GLU 114 H 0.18 -0.02 0.06 -0.55 8.60 8.28 1wpiA1 GLU 114 HA 0.14 0.28 0.84 -0.75 4.29 4.80 1wpiA1 GLU 114 HB2 0.17 -0.01 0.28 -0.04 2.09 2.49 1wpiA1 GLU 114 HB3 0.11 0.08 0.12 -0.04 1.99 2.26 1wpiA1 GLU 114 HG2 0.10 -0.11 0.14 -0.04 2.34 2.43 1wpiA1 GLU 114 HG3 0.08 0.21 0.05 -0.04 2.34 2.64 1wpiA1 ASN 115 H 0.10 -0.11 0.04 -0.55 8.53 8.01 1wpiA1 ASN 115 HA 0.01 0.30 0.83 -0.75 4.76 5.15 1wpiA1 ASN 115 HB2 0.22 -0.14 -0.02 -0.04 2.88 2.90 1wpiA1 ASN 115 HB3 0.17 0.02 -0.08 -0.04 2.79 2.86 1wpiA1 ASN 115 HD21 0.05 -0.12 0.04 -0.04 7.03 6.96 1wpiA1 ASN 115 HD22 0.04 0.03 0.16 -0.04 7.74 7.94 1wpiA1 LYS 116 H -0.08 -0.18 -0.32 -0.55 8.42 7.28 1wpiA1 LYS 116 HA -0.26 0.15 0.31 -0.75 4.32 3.76 1wpiA1 LYS 116 HB2 -0.27 -0.02 0.09 -0.04 1.87 1.62 1wpiA1 LYS 116 HB3 -0.23 -0.04 -0.45 -0.04 1.79 1.03 1wpiA1 LYS 116 HG2 -0.13 0.19 0.29 -0.04 1.46 1.77 1wpiA1 LYS 116 HG3 -0.15 -0.08 0.25 -0.04 1.46 1.44 1wpiA1 LYS 116 HD2 -0.13 -0.06 -0.10 -0.04 1.69 1.36 1wpiA1 LYS 116 HD3 -0.10 0.01 0.05 -0.04 1.68 1.60 1wpiA1 LYS 116 HE2 -0.11 -0.01 0.04 -0.04 2.99 2.87 1wpiA1 LYS 116 HE3 -0.13 -0.03 0.01 -0.04 2.99 2.79 1wpiA1 LEU 117 H -0.06 -0.14 0.00 -0.55 8.37 7.62 1wpiA1 LEU 117 HA -0.21 0.30 1.01 -0.75 4.35 4.69 1wpiA1 LEU 117 HB2 0.15 -0.13 -0.01 -0.04 1.64 1.61 1wpiA1 LEU 117 HB3 -0.09 -0.02 0.00 -0.04 1.64 1.49 1wpiA1 LEU 117 HG -0.26 0.10 -0.04 -0.04 1.64 1.41 1wpiA1 LEU 117 HD13 -0.92 0.00 -0.02 -0.04 0.93 -0.05 1wpiA1 LEU 117 HD23 -0.39 0.01 0.01 -0.04 0.89 0.48 1wpiA1 VAL 118 H -0.27 0.43 0.30 -0.55 8.24 8.15 1wpiA1 VAL 118 HA -0.71 0.15 1.13 -0.75 4.13 3.94 1wpiA1 VAL 118 HB -0.23 0.22 0.08 -0.04 2.12 2.14 1wpiA1 VAL 118 HG13 -0.25 -0.03 -0.09 -0.04 0.97 0.57 1wpiA1 VAL 118 HG23 -0.30 -0.05 -0.11 -0.04 0.95 0.45 1wpiA1 GLY 119 H -0.35 0.56 0.23 -0.55 8.43 8.32 1wpiA1 GLY 119 HA2 -0.11 -0.01 0.51 -0.51 4.01 3.90 1wpiA1 GLY 119 HA3 -0.09 0.05 0.37 -0.51 4.01 3.83 1wpiA1 ASN 120 H -0.06 0.13 0.08 -0.55 8.53 8.13 1wpiA1 ASN 120 HA -0.02 -0.03 0.55 -0.75 4.76 4.50 1wpiA1 ASN 120 HB2 -0.04 -0.06 0.17 -0.04 2.88 2.91 1wpiA1 ASN 120 HB3 -0.02 0.09 0.09 -0.04 2.79 2.91 1wpiA1 ASN 120 HD21 -0.10 -0.13 -0.09 -0.04 7.03 6.67 1wpiA1 ASN 120 HD22 -0.12 0.02 -0.20 -0.04 7.74 7.41 1wpiA1 GLU 121 H 0.09 0.31 0.57 -0.55 8.60 9.01 1wpiA1 GLU 121 HA 0.05 0.06 0.50 -0.75 4.29 4.15 1wpiA1 GLU 121 HB2 0.04 0.10 -0.50 -0.04 2.09 1.69 1wpiA1 GLU 121 HB3 0.07 -0.32 -0.03 -0.04 1.99 1.66 1wpiA1 GLU 121 HG2 0.03 0.01 0.26 -0.04 2.34 2.60 1wpiA1 GLU 121 HG3 0.02 0.15 0.23 -0.04 2.34 2.69 1wpiA1 PRO 122 HA 0.10 0.13 0.56 -0.51 4.44 4.72 1wpiA1 PRO 122 HB2 0.04 0.06 0.06 -0.04 2.28 2.40 1wpiA1 PRO 122 HB3 0.06 0.11 0.15 -0.04 2.02 2.30 1wpiA1 PRO 122 HG2 0.04 0.06 0.12 -0.04 2.03 2.21 1wpiA1 PRO 122 HG3 0.04 0.12 0.16 -0.04 2.03 2.31 1wpiA1 PRO 122 HD2 0.05 0.08 0.31 -0.04 3.68 4.08 1wpiA1 PRO 122 HD3 0.05 0.10 0.34 -0.04 3.65 4.11 1wpiA1 ALA 123 H 0.07 0.17 -0.09 -0.55 8.40 8.01 1wpiA1 ALA 123 HA 0.04 0.11 0.51 -0.75 4.34 4.25 1wpiA1 ALA 123 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 1wpiA1 ASP 124 H 0.14 0.14 -0.49 -0.55 8.40 7.65 1wpiA1 ASP 124 HA 0.17 0.06 0.22 -0.75 4.63 4.33 1wpiA1 ASP 124 HB2 0.45 0.27 0.09 -0.04 2.71 3.48 1wpiA1 ASP 124 HB3 0.38 -0.00 -0.06 -0.04 2.70 2.98 1wpiA1 ILE 125 H 0.13 0.20 -0.65 -0.55 8.25 7.38 1wpiA1 ILE 125 HA -0.54 0.02 0.38 -0.75 4.18 3.29 1wpiA1 ILE 125 HB -0.13 0.08 0.05 -0.04 1.89 1.85 1wpiA1 ILE 125 HG12 -1.71 0.01 -0.03 -0.04 1.49 -0.29 1wpiA1 ILE 125 HG13 -0.85 -0.07 -0.08 -0.04 1.21 0.18 1wpiA1 ILE 125 HG23 -0.19 0.06 -0.23 -0.04 0.93 0.52 1wpiA1 ILE 125 HD13 -0.34 0.02 -0.09 -0.04 0.88 0.43 1wpiA1 ASP 126 H -0.02 0.25 -0.09 -0.55 8.40 7.99 1wpiA1 ASP 126 HA -0.05 -0.19 0.23 -0.75 4.63 3.87 1wpiA1 ASP 126 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.74 1wpiA1 ASP 126 HB3 0.02 0.01 0.17 -0.04 2.70 2.86 1wpiA1 LYS 127 H 0.07 0.72 -0.37 -0.55 8.42 8.29 1wpiA1 LYS 127 HA 0.06 0.01 0.35 -0.75 4.32 3.98 1wpiA1 LYS 127 HB2 0.10 0.04 0.01 -0.04 1.87 1.98 1wpiA1 LYS 127 HB3 0.08 0.01 -0.08 -0.04 1.79 1.76 1wpiA1 LYS 127 HG2 0.05 -0.08 -0.09 -0.04 1.46 1.29 1wpiA1 LYS 127 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 1wpiA1 LYS 127 HD2 0.04 0.02 -0.11 -0.04 1.69 1.60 1wpiA1 LYS 127 HD3 0.05 0.01 -0.06 -0.04 1.68 1.64 1wpiA1 LYS 127 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.90 1wpiA1 LYS 127 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.87 1wpiA1 TYR 128 H 0.24 0.39 -0.26 -0.55 8.29 8.10 1wpiA1 TYR 128 HA 0.04 0.10 0.59 -0.75 4.56 4.53 1wpiA1 TYR 128 HB2 0.27 0.05 0.12 -0.04 3.06 3.46 1wpiA1 TYR 128 HB3 0.23 -0.18 0.24 -0.04 2.98 3.23 1wpiA1 TYR 128 HD2 0.44 0.04 -0.04 -0.04 7.15 7.55 1wpiA1 TYR 128 HE2 0.11 -0.05 -0.02 -0.04 6.85 6.84 1wpiA1 ILE 129 H -0.20 0.13 0.12 -0.55 8.25 7.75 1wpiA1 ILE 129 HA -0.37 0.01 0.87 -0.75 4.18 3.94 1wpiA1 ILE 129 HB -1.38 0.02 -0.06 -0.04 1.89 0.43 1wpiA1 ILE 129 HG12 -1.16 -0.01 0.12 -0.04 1.49 0.39 1wpiA1 ILE 129 HG13 -1.08 -0.06 -0.09 -0.04 1.21 -0.06 1wpiA1 ILE 129 HG23 -0.66 0.05 -0.18 -0.04 0.93 0.09 1wpiA1 ILE 129 HD13 -0.60 -0.04 -0.13 -0.04 0.88 0.07 1wpiA1 ILE 130 H -0.17 0.15 -0.07 -0.55 8.25 7.62 1wpiA1 ILE 130 HA -0.13 0.05 -0.02 -0.75 4.18 3.33 1wpiA1 ILE 130 HB -0.03 -0.01 0.18 -0.04 1.89 1.99 1wpiA1 ILE 130 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 1wpiA1 ILE 130 HG13 -0.01 0.05 0.04 -0.04 1.21 1.25 1wpiA1 ILE 130 HG23 -0.02 0.06 0.10 -0.04 0.93 1.02 1wpiA1 ILE 130 HD13 -0.02 0.02 -0.27 -0.04 0.88 0.57 1wpiA1 GLN 131 H 0.00 0.14 0.11 -0.55 8.47 8.17 1wpiA1 GLN 131 HA 0.12 -0.01 0.31 -0.75 4.36 4.02 1wpiA1 GLN 131 HB2 -0.01 0.04 -0.22 -0.04 2.15 1.92 1wpiA1 GLN 131 HB3 -0.00 -0.17 0.24 -0.04 2.02 2.04 1wpiA1 GLN 131 HG2 0.00 -0.22 0.04 -0.04 2.40 2.18 1wpiA1 GLN 131 HG3 -0.02 0.12 -0.75 -0.04 2.39 1.70 1wpiA1 GLN 131 HE21 -0.01 -0.02 0.15 -0.04 6.97 7.05 1wpiA1 GLN 131 HE22 -0.01 0.13 0.14 -0.04 7.69 7.92 1wpiA1 ARG 132 H 0.09 -0.24 -0.87 -0.55 8.46 6.88 1wpiA1 ARG 132 HA 0.42 0.18 0.71 -0.75 4.34 4.89 1wpiA1 ARG 132 HB2 0.07 0.02 -0.13 -0.04 1.90 1.82 1wpiA1 ARG 132 HB3 0.04 -0.24 -0.46 -0.04 1.80 1.10 1wpiA1 ARG 132 HG2 -0.02 -0.26 -0.49 -0.04 1.67 0.86 1wpiA1 ARG 132 HG3 0.01 -0.05 -0.21 -0.04 1.67 1.38 1wpiA1 ARG 132 HD2 -0.06 -0.09 -0.17 -0.04 3.22 2.86 1wpiA1 ARG 132 HD3 -0.01 0.17 -0.48 -0.04 3.22 2.85 1wpiA1 LYS 133 H -0.13 0.37 -0.46 -0.55 8.42 7.64 1wpiA1 LYS 133 HA -0.24 -0.12 0.24 -0.75 4.32 3.44 1wpiA1 LYS 133 HB2 -0.59 -0.01 -0.07 -0.04 1.87 1.16 1wpiA1 LYS 133 HB3 -0.13 0.07 -0.44 -0.04 1.79 1.26 1wpiA1 LYS 133 HG2 -0.07 -0.05 0.07 -0.04 1.46 1.37 1wpiA1 LYS 133 HG3 -0.15 0.21 0.09 -0.04 1.46 1.56 1wpiA1 LYS 133 HD2 -0.25 -0.01 -0.11 -0.04 1.69 1.28 1wpiA1 LYS 133 HD3 -0.08 0.01 -0.11 -0.04 1.68 1.45 1wpiA1 LYS 133 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.78 1wpiA1 LYS 133 HE3 -0.08 -0.08 -0.02 -0.04 2.99 2.77