============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 7 1.040 32.115 -18.679 12.065 -99.200 -91.000 TRP6 7 1.020 32.038 -18.456 9.682 -99.200 -91.000 TRP 22 1.040 45.003 -19.641 6.851 -99.200 -91.000 TRP6 22 1.020 44.630 -17.370 7.470 -99.200 -91.000 PHE 30 1.000 40.618 -14.040 4.187 -99.200 -91.000 TRP 34 1.040 32.214 -12.506 -4.406 -99.200 -91.000 TRP6 34 1.020 32.731 -12.313 -2.084 -99.200 -91.000 HIS 36 0.900 25.894 -12.994 -11.284 -99.200 -91.000 PHE 42 1.000 29.782 -15.707 -0.082 -99.200 -91.000 TRP 45 1.040 28.147 -14.285 8.984 -99.200 -91.000 TRP6 45 1.020 29.221 -14.456 11.105 -99.200 -91.000 TYR 52 0.840 18.901 -21.485 5.250 -99.200 -91.000 TRP 64 1.040 21.631 -17.348 3.142 -99.200 -91.000 TRP6 64 1.020 21.512 -19.507 2.235 -99.200 -91.000 PHE 68 1.000 31.634 -13.997 4.515 -99.200 -91.000 HIS 89 0.900 38.578 -20.728 -17.678 -99.200 -91.000 HIS 92 0.900 40.626 -15.894 -7.250 -99.200 -91.000 TYR 95 0.840 37.723 -10.176 1.589 -99.200 -91.000 PHE 97 1.000 42.279 -11.844 9.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pi0A1 LYS 5 HA -0.05 0.05 0.23 -0.75 4.32 3.79 2pi0A1 LYS 5 HB2 -0.04 -0.05 0.05 -0.04 1.87 1.80 2pi0A1 LYS 5 HB3 -0.01 -0.08 0.02 -0.04 1.79 1.68 2pi0A1 LYS 5 HG2 -0.13 0.11 -0.07 -0.04 1.46 1.34 2pi0A1 LYS 5 HG3 -0.13 0.05 0.06 -0.04 1.46 1.40 2pi0A1 LYS 5 HD2 -0.07 -0.01 0.02 -0.04 1.69 1.59 2pi0A1 LYS 5 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 2pi0A1 LYS 5 HE2 -0.16 0.06 -0.02 -0.04 2.99 2.82 2pi0A1 LYS 5 HE3 -0.18 0.04 0.03 -0.04 2.99 2.83 2pi0A1 PRO 6 HA 0.13 -0.01 0.39 -0.51 4.44 4.44 2pi0A1 PRO 6 HB2 0.26 -0.02 -0.15 -0.04 2.28 2.33 2pi0A1 PRO 6 HB3 0.24 0.01 0.06 -0.04 2.02 2.29 2pi0A1 PRO 6 HG2 -0.31 -0.04 -0.06 -0.04 2.03 1.58 2pi0A1 PRO 6 HG3 -0.07 0.08 0.03 -0.04 2.03 2.02 2pi0A1 PRO 6 HD2 -0.13 0.14 0.19 -0.04 3.68 3.84 2pi0A1 PRO 6 HD3 -0.01 0.12 0.15 -0.04 3.65 3.86 2pi0A1 ARG 7 H 0.19 0.10 0.14 -0.55 8.46 8.33 2pi0A1 ARG 7 HA 0.20 0.17 0.73 -0.75 4.34 4.68 2pi0A1 ARG 7 HB2 0.12 0.01 0.17 -0.04 1.90 2.16 2pi0A1 ARG 7 HB3 0.11 -0.09 0.04 -0.04 1.80 1.81 2pi0A1 ARG 7 HG2 0.07 -0.02 0.03 -0.04 1.67 1.71 2pi0A1 ARG 7 HG3 0.09 0.01 0.05 -0.04 1.67 1.78 2pi0A1 ARG 7 HD2 0.07 -0.01 0.01 -0.04 3.22 3.25 2pi0A1 ARG 7 HD3 0.06 -0.03 0.00 -0.04 3.22 3.21 2pi0A1 ILE 8 H 0.06 0.20 0.11 -0.55 8.25 8.07 2pi0A1 ILE 8 HA -0.55 0.09 0.14 -0.75 4.18 3.10 2pi0A1 ILE 8 HB -0.60 0.06 0.10 -0.04 1.89 1.41 2pi0A1 ILE 8 HG12 -1.43 -0.04 0.01 -0.04 1.49 -0.00 2pi0A1 ILE 8 HG13 -3.00 0.04 -0.01 -0.04 1.21 -1.79 2pi0A1 ILE 8 HG23 -0.24 0.01 -0.04 -0.04 0.93 0.62 2pi0A1 ILE 8 HD13 -0.99 -0.00 -0.08 -0.04 0.88 -0.23 2pi0A1 LEU 9 H 0.01 0.12 -0.10 -0.55 8.37 7.85 2pi0A1 LEU 9 HA 0.11 0.05 0.30 -0.75 4.35 4.05 2pi0A1 LEU 9 HB2 0.11 0.04 0.07 -0.04 1.64 1.82 2pi0A1 LEU 9 HB3 0.24 0.03 -0.03 -0.04 1.64 1.84 2pi0A1 LEU 9 HG 0.03 -0.02 0.01 -0.04 1.64 1.62 2pi0A1 LEU 9 HD13 0.26 0.03 -0.05 -0.04 0.93 1.13 2pi0A1 LEU 9 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 2pi0A1 PRO 10 HA 0.06 0.06 0.58 -0.51 4.44 4.63 2pi0A1 PRO 10 HB2 0.15 0.08 -0.00 -0.04 2.28 2.46 2pi0A1 PRO 10 HB3 0.08 0.04 0.09 -0.04 2.02 2.18 2pi0A1 PRO 10 HG2 0.10 0.03 0.06 -0.04 2.03 2.18 2pi0A1 PRO 10 HG3 0.06 0.06 0.06 -0.04 2.03 2.18 2pi0A1 PRO 10 HD2 0.11 0.01 -0.20 -0.04 3.68 3.56 2pi0A1 PRO 10 HD3 0.08 0.11 0.06 -0.04 3.65 3.87 2pi0A1 TRP 11 H 0.34 0.52 -0.46 -0.55 7.97 7.81 2pi0A1 TRP 11 HA 0.07 0.02 0.32 -0.75 4.62 4.27 2pi0A1 TRP 11 HB2 0.22 -0.02 -0.08 -0.04 3.23 3.31 2pi0A1 TRP 11 HB3 0.11 0.22 0.05 -0.04 3.23 3.57 2pi0A1 TRP 11 HD1 0.16 -0.00 -0.05 -0.04 7.22 7.30 2pi0A1 TRP 11 HE1 0.12 0.02 -0.06 -0.04 10.20 10.24 2pi0A1 TRP 11 HE3 -0.00 0.14 -0.20 -0.04 7.59 7.49 2pi0A1 TRP 11 HZ2 0.15 0.00 -0.27 -0.04 7.44 7.28 2pi0A1 TRP 11 HZ3 0.22 -0.01 -0.05 -0.04 7.13 7.26 2pi0A1 TRP 11 HH2 0.14 -0.03 -0.02 -0.04 7.19 7.23 2pi0A1 LEU 12 H 0.26 0.40 -0.08 -0.55 8.37 8.40 2pi0A1 LEU 12 HA -0.14 0.02 0.40 -0.75 4.35 3.87 2pi0A1 LEU 12 HB2 0.27 0.05 0.03 -0.04 1.64 1.95 2pi0A1 LEU 12 HB3 0.09 0.05 0.15 -0.04 1.64 1.89 2pi0A1 LEU 12 HG -0.34 -0.01 -0.22 -0.04 1.64 1.03 2pi0A1 LEU 12 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 2pi0A1 LEU 12 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2pi0A1 VAL 13 H 0.03 0.62 0.01 -0.55 8.24 8.36 2pi0A1 VAL 13 HA -0.01 0.01 0.47 -0.75 4.13 3.85 2pi0A1 VAL 13 HB 0.01 0.13 0.18 -0.04 2.12 2.40 2pi0A1 VAL 13 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.98 2pi0A1 VAL 13 HG23 -0.06 0.01 0.04 -0.04 0.95 0.89 2pi0A1 SER 14 H -0.08 0.38 -0.44 -0.55 8.46 7.77 2pi0A1 SER 14 HA -0.06 0.01 0.42 -0.75 4.49 4.10 2pi0A1 SER 14 HB2 -0.05 0.05 0.10 -0.04 3.95 4.02 2pi0A1 SER 14 HB3 -0.22 0.23 0.14 -0.04 3.93 4.04 2pi0A1 GLN 15 H -0.45 0.42 -0.07 -0.55 8.47 7.82 2pi0A1 GLN 15 HA -0.34 0.03 0.64 -0.75 4.36 3.94 2pi0A1 GLN 15 HB2 -0.49 0.13 0.14 -0.04 2.15 1.89 2pi0A1 GLN 15 HB3 -0.41 -0.07 -0.01 -0.04 2.02 1.49 2pi0A1 GLN 15 HG2 -1.66 0.31 0.05 -0.04 2.40 1.06 2pi0A1 GLN 15 HG3 -1.60 -0.07 -0.03 -0.04 2.39 0.65 2pi0A1 GLN 15 HE21 -0.34 -0.02 -0.05 -0.04 6.97 6.52 2pi0A1 GLN 15 HE22 -0.79 0.06 -0.10 -0.04 7.69 6.82 2pi0A1 LEU 16 H -0.30 0.39 -0.31 -0.55 8.37 7.61 2pi0A1 LEU 16 HA -0.38 0.12 0.47 -0.75 4.35 3.80 2pi0A1 LEU 16 HB2 -0.62 0.10 0.19 -0.04 1.64 1.27 2pi0A1 LEU 16 HB3 -1.84 -0.09 -0.10 -0.04 1.64 -0.43 2pi0A1 LEU 16 HG -0.59 0.05 -0.11 -0.04 1.64 0.95 2pi0A1 LEU 16 HD13 -1.52 -0.03 -0.23 -0.04 0.93 -0.88 2pi0A1 LEU 16 HD23 -0.64 0.00 -0.31 -0.04 0.89 -0.11 2pi0A1 ASP 17 H 0.08 0.72 0.14 -0.55 8.40 8.79 2pi0A1 ASP 17 HA 0.40 0.03 0.57 -0.75 4.63 4.88 2pi0A1 ASP 17 HB2 0.08 0.06 0.14 -0.04 2.71 2.95 2pi0A1 ASP 17 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.70 2pi0A1 LEU 18 H -0.05 0.27 -0.36 -0.55 8.37 7.68 2pi0A1 LEU 18 HA -0.01 0.09 0.62 -0.75 4.35 4.29 2pi0A1 LEU 18 HB2 -0.12 0.29 0.22 -0.04 1.64 2.00 2pi0A1 LEU 18 HB3 -0.08 -0.13 0.00 -0.04 1.64 1.39 2pi0A1 LEU 18 HG -0.05 -0.01 0.04 -0.04 1.64 1.58 2pi0A1 LEU 18 HD13 -0.09 -0.00 0.00 -0.04 0.93 0.80 2pi0A1 LEU 18 HD23 -0.03 -0.01 0.06 -0.04 0.89 0.86 2pi0A1 GLY 19 H -0.08 0.23 -0.40 -0.55 8.43 7.63 2pi0A1 GLY 19 HA2 -0.07 0.15 0.41 -0.51 4.01 3.99 2pi0A1 GLY 19 HA3 -0.01 0.01 0.22 -0.51 4.01 3.72 2pi0A1 GLN 20 H -0.08 0.09 -0.45 -0.55 8.47 7.49 2pi0A1 GLN 20 HA -0.04 0.19 0.81 -0.75 4.36 4.57 2pi0A1 GLN 20 HB2 -0.05 0.11 0.00 -0.04 2.15 2.18 2pi0A1 GLN 20 HB3 -0.05 -0.05 0.10 -0.04 2.02 1.98 2pi0A1 GLN 20 HG2 -0.03 -0.05 0.11 -0.04 2.40 2.40 2pi0A1 GLN 20 HG3 -0.02 0.05 0.02 -0.04 2.39 2.39 2pi0A1 GLN 20 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 2pi0A1 GLN 20 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2pi0A1 LEU 21 H -0.09 0.24 -0.33 -0.55 8.37 7.65 2pi0A1 LEU 21 HA -0.07 0.14 0.85 -0.75 4.35 4.51 2pi0A1 GLU 22 H -0.04 0.17 0.02 -0.55 8.60 8.20 2pi0A1 GLU 22 HA -0.03 0.01 0.36 -0.75 4.29 3.87 2pi0A1 GLU 22 HB2 -0.03 -0.00 0.14 -0.04 2.09 2.15 2pi0A1 GLU 22 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2pi0A1 GLU 22 HG2 -0.02 0.03 0.06 -0.04 2.34 2.36 2pi0A1 GLU 22 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 2pi0A1 GLY 23 H -0.02 0.12 0.17 -0.55 8.43 8.16 2pi0A1 GLY 23 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.77 2pi0A1 GLY 23 HA3 0.00 0.03 0.38 -0.51 4.01 3.92 2pi0A1 VAL 24 H -0.04 0.56 -0.12 -0.55 8.24 8.08 2pi0A1 VAL 24 HA 0.01 0.32 0.94 -0.75 4.13 4.65 2pi0A1 VAL 24 HB -0.10 0.10 0.11 -0.04 2.12 2.18 2pi0A1 VAL 24 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 2pi0A1 VAL 24 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.76 2pi0A1 ALA 25 H 0.01 0.40 0.26 -0.55 8.40 8.53 2pi0A1 ALA 25 HA -0.13 0.20 0.98 -0.75 4.34 4.63 2pi0A1 ALA 25 HB3 0.02 0.04 -0.16 -0.04 1.41 1.27 2pi0A1 TRP 26 H -0.01 0.25 0.21 -0.55 7.97 7.87 2pi0A1 TRP 26 HA 0.17 0.19 0.87 -0.75 4.62 5.09 2pi0A1 TRP 26 HB2 0.04 0.07 0.17 -0.04 3.23 3.47 2pi0A1 TRP 26 HB3 0.07 -0.12 0.11 -0.04 3.23 3.24 2pi0A1 TRP 26 HD1 0.00 0.11 -0.00 -0.04 7.22 7.29 2pi0A1 TRP 26 HE1 -0.04 0.00 -0.20 -0.04 10.20 9.92 2pi0A1 TRP 26 HE3 0.20 0.13 -0.10 -0.04 7.59 7.78 2pi0A1 TRP 26 HZ2 -0.09 -0.00 0.04 -0.04 7.44 7.35 2pi0A1 TRP 26 HZ3 0.40 -0.09 -0.46 -0.04 7.13 6.93 2pi0A1 TRP 26 HH2 -0.06 -0.01 -0.06 -0.04 7.19 7.02 2pi0A1 VAL 27 H 0.38 0.47 0.25 -0.55 8.24 8.79 2pi0A1 VAL 27 HA 0.12 0.17 0.57 -0.75 4.13 4.24 2pi0A1 VAL 27 HB 0.12 0.00 -0.21 -0.04 2.12 1.99 2pi0A1 VAL 27 HG13 0.12 -0.01 -0.31 -0.04 0.97 0.73 2pi0A1 VAL 27 HG23 0.03 0.01 -0.02 -0.04 0.95 0.92 2pi0A1 ASN 28 H 0.24 0.19 -0.08 -0.55 8.53 8.34 2pi0A1 ASN 28 HA 0.09 0.22 0.71 -0.75 4.76 5.03 2pi0A1 ASN 28 HB2 0.22 0.08 -0.03 -0.04 2.88 3.11 2pi0A1 ASN 28 HB3 0.15 -0.09 0.06 -0.04 2.79 2.87 2pi0A1 ASN 28 HD21 0.08 0.17 -0.03 -0.04 7.03 7.21 2pi0A1 ASN 28 HD22 0.17 -0.26 0.02 -0.04 7.74 7.63 2pi0A1 LYS 29 H 0.02 0.04 0.20 -0.55 8.42 8.13 2pi0A1 LYS 29 HA -0.02 0.30 0.91 -0.75 4.32 4.75 2pi0A1 SER 30 H -0.02 0.04 0.17 -0.55 8.46 8.10 2pi0A1 SER 30 HA -0.09 0.17 0.40 -0.75 4.49 4.22 2pi0A1 SER 30 HB2 -0.04 0.09 0.13 -0.04 3.95 4.10 2pi0A1 SER 30 HB3 -0.03 0.03 0.12 -0.04 3.93 4.01 2pi0A1 ARG 31 H -0.16 -0.06 -1.36 -0.55 8.46 6.33 2pi0A1 ARG 31 HA -0.36 -0.09 0.18 -0.75 4.34 3.32 2pi0A1 THR 32 H 0.11 -0.13 -0.08 -0.55 8.28 7.63 2pi0A1 THR 32 HA 0.35 0.24 0.83 -0.75 4.39 5.06 2pi0A1 THR 32 HB 0.21 0.19 0.17 -0.04 4.32 4.85 2pi0A1 THR 32 HG23 0.02 0.09 -0.13 -0.04 1.22 1.16 2pi0A1 ARG 33 H 0.44 -0.06 0.12 -0.55 8.46 8.41 2pi0A1 ARG 33 HA 0.32 0.30 1.03 -0.75 4.34 5.24 2pi0A1 ARG 33 HB2 0.18 -0.11 -0.07 -0.04 1.90 1.85 2pi0A1 ARG 33 HB3 0.20 -0.07 -0.09 -0.04 1.80 1.79 2pi0A1 ARG 33 HG2 0.07 0.03 -0.03 -0.04 1.67 1.70 2pi0A1 ARG 33 HG3 0.09 0.11 0.07 -0.04 1.67 1.90 2pi0A1 ARG 33 HD2 0.07 -0.01 -0.07 -0.04 3.22 3.17 2pi0A1 ARG 33 HD3 0.08 -0.04 -0.07 -0.04 3.22 3.15 2pi0A1 PHE 34 H 0.02 0.71 0.32 -0.55 8.34 8.84 2pi0A1 PHE 34 HA 0.10 0.09 0.89 -0.75 4.62 4.95 2pi0A1 PHE 34 HB2 -0.26 0.22 0.03 -0.04 3.15 3.10 2pi0A1 PHE 34 HB3 -0.18 -0.07 -0.35 -0.04 3.06 2.43 2pi0A1 PHE 34 HD2 0.05 0.06 -0.33 -0.04 7.28 7.02 2pi0A1 PHE 34 HE2 -0.30 0.00 -0.21 -0.04 7.38 6.83 2pi0A1 PHE 34 HZ -0.46 0.02 -0.15 -0.04 7.32 6.69 2pi0A1 ARG 35 H 0.13 0.52 0.34 -0.55 8.46 8.91 2pi0A1 ARG 35 HA 0.05 0.26 1.19 -0.75 4.34 5.09 2pi0A1 ARG 35 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.87 2pi0A1 ARG 35 HB3 0.00 -0.07 0.03 -0.04 1.80 1.72 2pi0A1 ARG 35 HG2 0.05 -0.18 -0.08 -0.04 1.67 1.42 2pi0A1 ARG 35 HG3 0.06 0.07 -0.20 -0.04 1.67 1.57 2pi0A1 ARG 35 HD2 -0.02 -0.06 -0.11 -0.04 3.22 2.99 2pi0A1 ARG 35 HD3 -0.01 -0.05 -0.11 -0.04 3.22 3.01 2pi0A1 ILE 36 H 0.24 0.64 0.41 -0.55 8.25 8.99 2pi0A1 ILE 36 HA 0.14 0.21 0.69 -0.75 4.18 4.47 2pi0A1 ILE 36 HB 0.62 -0.07 0.04 -0.04 1.89 2.43 2pi0A1 ILE 36 HG12 0.21 0.06 0.05 -0.04 1.49 1.78 2pi0A1 ILE 36 HG13 0.45 -0.04 -0.47 -0.04 1.21 1.11 2pi0A1 ILE 36 HG23 0.13 0.01 -0.11 -0.04 0.93 0.92 2pi0A1 ILE 36 HD13 0.46 -0.02 -0.11 -0.04 0.88 1.17 2pi0A1 PRO 37 HA 0.27 0.05 0.60 -0.51 4.44 4.86 2pi0A1 PRO 37 HB2 0.07 -0.04 0.03 -0.04 2.28 2.31 2pi0A1 PRO 37 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 2pi0A1 PRO 37 HG2 -0.06 -0.05 0.10 -0.04 2.03 1.97 2pi0A1 PRO 37 HG3 -0.00 0.12 0.12 -0.04 2.03 2.23 2pi0A1 PRO 37 HD2 -0.12 -0.05 0.16 -0.04 3.68 3.62 2pi0A1 PRO 37 HD3 0.00 0.28 -0.01 -0.04 3.65 3.89 2pi0A1 TRP 38 H 0.35 0.50 -0.18 -0.55 7.97 8.09 2pi0A1 TRP 38 HA 0.21 0.19 0.88 -0.75 4.62 5.15 2pi0A1 TRP 38 HB2 0.12 -0.03 -0.21 -0.04 3.23 3.08 2pi0A1 TRP 38 HB3 0.06 -0.08 0.02 -0.04 3.23 3.20 2pi0A1 TRP 38 HD1 0.04 0.01 -0.10 -0.04 7.22 7.12 2pi0A1 TRP 38 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.06 2pi0A1 TRP 38 HE3 0.30 0.09 -0.27 -0.04 7.59 7.66 2pi0A1 TRP 38 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.41 2pi0A1 TRP 38 HZ3 0.56 -0.00 -0.11 -0.04 7.13 7.54 2pi0A1 TRP 38 HH2 0.43 0.00 -0.07 -0.04 7.19 7.51 2pi0A1 LYS 39 H 0.11 0.11 -0.10 -0.55 8.42 7.99 2pi0A1 LYS 39 HA 0.15 0.15 0.51 -0.75 4.32 4.37 2pi0A1 HIS 40 H 0.19 0.23 0.13 -0.55 8.41 8.42 2pi0A1 HIS 40 HA 0.05 0.07 0.60 -0.75 4.63 4.60 2pi0A1 HIS 40 HB2 0.06 0.09 0.13 -0.04 3.26 3.50 2pi0A1 HIS 40 HB3 0.03 -0.02 0.19 -0.04 3.20 3.36 2pi0A1 HIS 40 HD2 0.04 0.01 -0.02 -0.04 6.97 6.96 2pi0A1 HIS 40 HE1 -0.01 -0.01 -0.12 -0.04 7.75 7.58 2pi0A1 GLY 41 H -0.05 0.28 0.06 -0.55 8.43 8.17 2pi0A1 GLY 41 HA2 0.06 0.06 0.68 -0.51 4.01 4.31 2pi0A1 GLY 41 HA3 0.01 0.03 0.28 -0.51 4.01 3.81 2pi0A1 LEU 42 H 0.08 0.10 0.13 -0.55 8.37 8.13 2pi0A1 LEU 42 HA 0.05 0.19 0.80 -0.75 4.35 4.63 2pi0A1 ARG 43 H 0.03 0.01 0.04 -0.55 8.46 7.98 2pi0A1 ARG 43 HA 0.00 0.22 0.49 -0.75 4.34 4.31 2pi0A1 GLY 52 HA2 -0.17 0.02 0.27 -0.51 4.01 3.62 2pi0A1 GLY 52 HA3 -0.06 -0.08 0.20 -0.51 4.01 3.56 2pi0A1 ILE 53 H -0.43 0.25 0.11 -0.55 8.25 7.62 2pi0A1 ILE 53 HA -0.07 0.13 0.57 -0.75 4.18 4.06 2pi0A1 ILE 53 HB -0.29 0.09 0.09 -0.04 1.89 1.74 2pi0A1 ILE 53 HG12 0.29 -0.09 0.15 -0.04 1.49 1.80 2pi0A1 ILE 53 HG13 -0.08 0.06 0.02 -0.04 1.21 1.17 2pi0A1 ILE 53 HG23 -0.97 0.01 -0.10 -0.04 0.93 -0.17 2pi0A1 ILE 53 HD13 0.06 0.01 -0.04 -0.04 0.88 0.88 2pi0A1 PHE 54 H -0.59 0.09 -0.23 -0.55 8.34 7.06 2pi0A1 PHE 54 HA -0.15 0.17 0.56 -0.75 4.62 4.44 2pi0A1 PHE 54 HB2 0.04 -0.04 -0.08 -0.04 3.15 3.03 2pi0A1 PHE 54 HB3 0.09 0.09 -0.53 -0.04 3.06 2.67 2pi0A1 PHE 54 HD2 -0.49 0.01 -0.03 -0.04 7.28 6.73 2pi0A1 PHE 54 HE2 -0.55 0.04 -0.02 -0.04 7.38 6.82 2pi0A1 PHE 54 HZ -1.95 0.07 -0.05 -0.04 7.32 5.35 2pi0A1 GLN 55 H 0.05 0.12 -0.16 -0.55 8.47 7.94 2pi0A1 GLN 55 HA -0.85 0.04 0.55 -0.75 4.36 3.34 2pi0A1 GLN 55 HB2 -0.08 -0.07 0.05 -0.04 2.15 2.00 2pi0A1 GLN 55 HB3 -0.15 0.21 0.02 -0.04 2.02 2.06 2pi0A1 GLN 55 HG2 -0.50 0.03 -0.11 -0.04 2.40 1.78 2pi0A1 GLN 55 HG3 -2.08 -0.07 -0.03 -0.04 2.39 0.17 2pi0A1 GLN 55 HE21 0.12 0.02 -0.04 -0.04 6.97 7.03 2pi0A1 GLN 55 HE22 0.07 0.00 -0.06 -0.04 7.69 7.66 2pi0A1 ALA 56 H -0.01 0.49 -0.15 -0.55 8.40 8.19 2pi0A1 ALA 56 HA 0.09 0.06 0.42 -0.75 4.34 4.16 2pi0A1 ALA 56 HB3 0.34 0.06 0.08 -0.04 1.41 1.85 2pi0A1 TRP 57 H 0.32 0.43 -0.24 -0.55 7.97 7.93 2pi0A1 TRP 57 HA -0.75 0.03 0.39 -0.75 4.62 3.54 2pi0A1 TRP 57 HB2 -0.12 0.04 0.11 -0.04 3.23 3.22 2pi0A1 TRP 57 HB3 0.10 0.11 0.14 -0.04 3.23 3.54 2pi0A1 TRP 57 HD1 0.07 0.00 -0.14 -0.04 7.22 7.12 2pi0A1 TRP 57 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.97 2pi0A1 TRP 57 HE3 -2.57 0.00 -0.06 -0.04 7.59 4.92 2pi0A1 TRP 57 HZ2 -0.16 0.00 -0.02 -0.04 7.44 7.22 2pi0A1 TRP 57 HZ3 -0.94 0.01 -0.28 -0.04 7.13 5.87 2pi0A1 TRP 57 HH2 -0.21 0.12 -0.15 -0.04 7.19 6.91 2pi0A1 ALA 58 H -0.15 0.36 -0.26 -0.55 8.40 7.81 2pi0A1 ALA 58 HA -0.37 0.00 0.23 -0.75 4.34 3.45 2pi0A1 ALA 58 HB3 -0.53 -0.01 0.05 -0.04 1.41 0.88 2pi0A1 GLU 59 H -0.25 0.56 -0.26 -0.55 8.60 8.10 2pi0A1 GLU 59 HA -0.15 0.26 0.79 -0.75 4.29 4.44 2pi0A1 GLU 59 HB2 -0.07 0.08 0.17 -0.04 2.09 2.23 2pi0A1 GLU 59 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.92 2pi0A1 GLU 59 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.22 2pi0A1 GLU 59 HG3 -0.23 0.38 0.06 -0.04 2.34 2.50 2pi0A1 ALA 60 H -0.19 0.64 0.05 -0.55 8.40 8.34 2pi0A1 ALA 60 HA -0.08 0.01 0.40 -0.75 4.34 3.91 2pi0A1 ALA 60 HB3 -0.23 -0.01 0.07 -0.04 1.41 1.21 2pi0A1 THR 61 H -0.57 0.23 -0.46 -0.55 8.28 6.94 2pi0A1 THR 61 HA -0.41 0.22 0.82 -0.75 4.39 4.27 2pi0A1 THR 61 HB -0.43 -0.02 0.09 -0.04 4.32 3.92 2pi0A1 THR 61 HG23 -1.50 0.04 -0.06 -0.04 1.22 -0.34 2pi0A1 GLY 62 H -0.23 0.40 -0.29 -0.55 8.43 7.77 2pi0A1 GLY 62 HA2 -0.12 0.06 0.25 -0.51 4.01 3.68 2pi0A1 GLY 62 HA3 -0.12 0.08 0.47 -0.51 4.01 3.94 2pi0A1 ALA 63 H -0.19 0.09 -0.35 -0.55 8.40 7.40 2pi0A1 ALA 63 HA -0.02 0.02 0.36 -0.75 4.34 3.94 2pi0A1 ALA 63 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 2pi0A1 TYR 64 H -0.04 0.56 -0.21 -0.55 8.29 8.05 2pi0A1 TYR 64 HA 0.04 0.11 0.78 -0.75 4.56 4.74 2pi0A1 TYR 64 HB2 0.11 -0.03 -0.22 -0.04 3.06 2.88 2pi0A1 TYR 64 HB3 -0.36 -0.03 -0.19 -0.04 2.98 2.36 2pi0A1 TYR 64 HD2 -0.06 0.05 -0.19 -0.04 7.15 6.91 2pi0A1 TYR 64 HE2 0.11 0.07 -0.34 -0.04 6.85 6.64 2pi0A1 VAL 65 H -0.25 0.20 -0.02 -0.55 8.24 7.61 2pi0A1 VAL 65 HA -0.32 0.26 0.75 -0.75 4.13 4.06 2pi0A1 VAL 65 HB -0.16 -0.09 0.10 -0.04 2.12 1.92 2pi0A1 VAL 65 HG13 -0.14 0.01 -0.12 -0.04 0.97 0.69 2pi0A1 VAL 65 HG23 -0.11 0.05 -0.09 -0.04 0.95 0.75 2pi0A1 PRO 66 HA -0.38 0.03 0.52 -0.51 4.44 4.09 2pi0A1 PRO 66 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 2pi0A1 PRO 66 HB3 0.10 0.01 0.07 -0.04 2.02 2.15 2pi0A1 PRO 66 HG2 -0.09 0.04 0.10 -0.04 2.03 2.04 2pi0A1 PRO 66 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2pi0A1 PRO 66 HD2 -0.25 0.15 0.16 -0.04 3.68 3.70 2pi0A1 PRO 66 HD3 -0.42 0.15 -0.09 -0.04 3.65 3.25 2pi0A1 GLY 67 H -0.05 0.21 0.18 -0.55 8.43 8.22 2pi0A1 GLY 67 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2pi0A1 GLY 67 HA3 -0.04 0.18 0.71 -0.51 4.01 4.35 2pi0A1 ARG 68 H -0.10 0.29 -0.23 -0.55 8.46 7.86 2pi0A1 ARG 68 HA -0.02 0.09 0.63 -0.75 4.34 4.28 2pi0A1 ARG 68 HB2 -0.05 -0.02 0.06 -0.04 1.90 1.85 2pi0A1 ARG 68 HB3 -0.09 0.06 0.09 -0.04 1.80 1.81 2pi0A1 ARG 68 HG2 -0.02 -0.00 -0.11 -0.04 1.67 1.50 2pi0A1 ARG 68 HG3 -0.02 -0.02 0.09 -0.04 1.67 1.67 2pi0A1 ARG 68 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 2pi0A1 ARG 68 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.14 2pi0A1 ASP 69 H -0.04 0.08 -0.08 -0.55 8.40 7.81 2pi0A1 ASP 69 HA 0.07 0.20 0.84 -0.75 4.63 4.99 2pi0A1 ASP 69 HB2 0.06 -0.03 -0.07 -0.04 2.71 2.63 2pi0A1 ASP 69 HB3 0.27 0.08 -0.03 -0.04 2.70 2.98 2pi0A1 LYS 70 H 0.11 0.14 0.13 -0.55 8.42 8.24 2pi0A1 LYS 70 HA 0.10 0.13 0.59 -0.75 4.32 4.39 2pi0A1 PRO 71 HA -0.01 0.04 0.41 -0.51 4.44 4.36 2pi0A1 PRO 71 HB2 -0.11 -0.02 -0.01 -0.04 2.28 2.10 2pi0A1 PRO 71 HB3 0.14 0.02 0.05 -0.04 2.02 2.19 2pi0A1 PRO 71 HG2 0.06 0.03 0.09 -0.04 2.03 2.17 2pi0A1 PRO 71 HG3 0.21 0.06 0.09 -0.04 2.03 2.35 2pi0A1 PRO 71 HD2 0.03 0.07 0.21 -0.04 3.68 3.96 2pi0A1 PRO 71 HD3 0.13 0.22 0.31 -0.04 3.65 4.27 2pi0A1 ASP 72 H -1.66 0.11 -0.00 -0.55 8.40 6.30 2pi0A1 ASP 72 HA -0.51 0.19 0.81 -0.75 4.63 4.37 2pi0A1 ASP 72 HB2 -0.26 0.21 -0.34 -0.04 2.71 2.28 2pi0A1 ASP 72 HB3 -0.54 -0.03 0.12 -0.04 2.70 2.21 2pi0A1 LEU 73 H -0.73 0.24 -0.01 -0.55 8.37 7.32 2pi0A1 LEU 73 HA -0.80 -0.02 0.19 -0.75 4.35 2.97 2pi0A1 LEU 73 HB2 -0.34 0.00 0.02 -0.04 1.64 1.28 2pi0A1 LEU 73 HB3 -0.28 0.08 0.06 -0.04 1.64 1.46 2pi0A1 LEU 73 HG -0.08 0.07 -0.08 -0.04 1.64 1.51 2pi0A1 LEU 73 HD13 0.14 -0.02 0.01 -0.04 0.93 1.02 2pi0A1 LEU 73 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 2pi0A1 PRO 74 HA -0.19 0.12 0.73 -0.51 4.44 4.59 2pi0A1 PRO 74 HB2 -0.15 0.01 0.02 -0.04 2.28 2.13 2pi0A1 PRO 74 HB3 -0.13 0.07 0.08 -0.04 2.02 1.99 2pi0A1 PRO 74 HG2 -0.14 0.08 0.03 -0.04 2.03 1.95 2pi0A1 PRO 74 HG3 -0.15 0.13 0.05 -0.04 2.03 2.02 2pi0A1 PRO 74 HD2 -0.32 0.05 -0.15 -0.04 3.68 3.21 2pi0A1 PRO 74 HD3 -0.26 0.08 0.04 -0.04 3.65 3.46 2pi0A1 THR 75 H -0.27 0.22 -0.11 -0.55 8.28 7.57 2pi0A1 THR 75 HA -0.05 0.04 0.41 -0.75 4.39 4.03 2pi0A1 THR 75 HB -0.19 0.11 0.13 -0.04 4.32 4.33 2pi0A1 THR 75 HG23 0.07 0.00 -0.06 -0.04 1.22 1.19 2pi0A1 TRP 76 H -0.28 0.42 -0.14 -0.55 7.97 7.42 2pi0A1 TRP 76 HA 0.05 0.06 0.32 -0.75 4.62 4.30 2pi0A1 TRP 76 HB2 -0.02 0.05 -0.09 -0.04 3.23 3.14 2pi0A1 TRP 76 HB3 0.08 0.06 -0.38 -0.04 3.23 2.95 2pi0A1 TRP 76 HD1 -0.04 -0.01 -0.13 -0.04 7.22 7.01 2pi0A1 TRP 76 HE1 -0.19 0.10 -0.11 -0.04 10.20 9.96 2pi0A1 TRP 76 HE3 -0.07 -0.02 -0.11 -0.04 7.59 7.35 2pi0A1 TRP 76 HZ2 -2.03 0.12 -0.08 -0.04 7.44 5.42 2pi0A1 TRP 76 HZ3 -0.14 0.06 -0.07 -0.04 7.13 6.93 2pi0A1 TRP 76 HH2 -0.53 0.07 -0.06 -0.04 7.19 6.63 2pi0A1 LYS 77 H -0.06 0.45 -0.29 -0.55 8.42 7.97 2pi0A1 LYS 77 HA -0.99 -0.03 0.52 -0.75 4.32 3.06 2pi0A1 LYS 77 HB2 -0.46 0.07 0.18 -0.04 1.87 1.62 2pi0A1 LYS 77 HB3 -0.31 0.14 0.17 -0.04 1.79 1.74 2pi0A1 LYS 77 HG2 -0.56 -0.02 -0.09 -0.04 1.46 0.76 2pi0A1 LYS 77 HG3 -2.07 -0.05 0.05 -0.04 1.46 -0.65 2pi0A1 LYS 77 HD2 -0.41 -0.01 0.04 -0.04 1.69 1.27 2pi0A1 LYS 77 HD3 -0.31 -0.01 0.01 -0.04 1.68 1.33 2pi0A1 LYS 77 HE2 -0.59 -0.03 -0.05 -0.04 2.99 2.27 2pi0A1 LYS 77 HE3 -1.11 -0.02 -0.01 -0.04 2.99 1.82 2pi0A1 ARG 78 H -0.07 0.56 -0.06 -0.55 8.46 8.34 2pi0A1 ARG 78 HA 0.01 0.01 0.44 -0.75 4.34 4.05 2pi0A1 ARG 78 HB2 0.01 0.08 0.24 -0.04 1.90 2.19 2pi0A1 ARG 78 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 2pi0A1 ARG 78 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.58 2pi0A1 ARG 78 HG3 -0.07 0.25 0.06 -0.04 1.67 1.88 2pi0A1 ARG 78 HD2 -0.04 -0.08 -0.19 -0.04 3.22 2.86 2pi0A1 ARG 78 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.12 2pi0A1 ASN 79 H 0.11 0.82 0.08 -0.55 8.53 9.00 2pi0A1 ASN 79 HA 0.11 -0.01 0.36 -0.75 4.76 4.47 2pi0A1 ASN 79 HB2 0.26 0.05 0.09 -0.04 2.88 3.24 2pi0A1 ASN 79 HB3 0.25 -0.02 -0.02 -0.04 2.79 2.96 2pi0A1 ASN 79 HD21 0.10 -0.01 -0.04 -0.04 7.03 7.05 2pi0A1 ASN 79 HD22 0.13 0.00 -0.04 -0.04 7.74 7.79 2pi0A1 PHE 80 H 0.32 0.52 -0.29 -0.55 8.34 8.34 2pi0A1 PHE 80 HA -0.00 -0.01 0.49 -0.75 4.62 4.34 2pi0A1 PHE 80 HB2 0.31 0.05 0.18 -0.04 3.15 3.64 2pi0A1 PHE 80 HB3 0.15 0.05 0.19 -0.04 3.06 3.41 2pi0A1 PHE 80 HD2 0.17 0.02 -0.13 -0.04 7.28 7.30 2pi0A1 PHE 80 HE2 0.20 0.00 -0.09 -0.04 7.38 7.45 2pi0A1 PHE 80 HZ 0.07 -0.00 -0.09 -0.04 7.32 7.27 2pi0A1 ARG 81 H 0.20 0.78 0.08 -0.55 8.46 8.97 2pi0A1 ARG 81 HA 0.32 -0.04 0.52 -0.75 4.34 4.40 2pi0A1 ARG 81 HB2 0.58 -0.02 0.12 -0.04 1.90 2.54 2pi0A1 ARG 81 HB3 0.20 0.08 0.13 -0.04 1.80 2.16 2pi0A1 ARG 81 HG2 0.15 0.00 -0.13 -0.04 1.67 1.65 2pi0A1 ARG 81 HG3 0.29 -0.05 0.04 -0.04 1.67 1.91 2pi0A1 ARG 81 HD2 0.09 -0.02 -0.04 -0.04 3.22 3.21 2pi0A1 ARG 81 HD3 0.24 -0.03 -0.03 -0.04 3.22 3.36 2pi0A1 SER 82 H 0.06 0.63 -0.27 -0.55 8.46 8.34 2pi0A1 SER 82 HA 0.02 0.03 0.43 -0.75 4.49 4.22 2pi0A1 SER 82 HB2 0.04 0.02 0.02 -0.04 3.95 3.99 2pi0A1 SER 82 HB3 0.03 -0.05 0.02 -0.04 3.93 3.88 2pi0A1 ALA 83 H -0.05 0.68 0.06 -0.55 8.40 8.55 2pi0A1 ALA 83 HA -0.06 0.01 0.57 -0.75 4.34 4.10 2pi0A1 ALA 83 HB3 -0.27 -0.00 0.12 -0.04 1.41 1.22 2pi0A1 LEU 84 H -0.34 0.53 -0.13 -0.55 8.37 7.88 2pi0A1 LEU 84 HA -0.24 -0.04 0.27 -0.75 4.35 3.58 2pi0A1 LEU 84 HB2 -0.17 0.12 0.07 -0.04 1.64 1.61 2pi0A1 LEU 84 HB3 -0.26 -0.05 -0.06 -0.04 1.64 1.23 2pi0A1 LEU 84 HG -1.06 0.14 0.01 -0.04 1.64 0.68 2pi0A1 LEU 84 HD13 -0.29 -0.02 -0.10 -0.04 0.93 0.48 2pi0A1 LEU 84 HD23 -0.41 -0.03 -0.09 -0.04 0.89 0.32 2pi0A1 ASN 85 H -0.04 0.47 -0.28 -0.55 8.53 8.13 2pi0A1 ASN 85 HA 0.02 -0.03 0.45 -0.75 4.76 4.44 2pi0A1 ASN 85 HB2 0.01 0.18 0.24 -0.04 2.88 3.27 2pi0A1 ASN 85 HB3 0.00 -0.02 -0.07 -0.04 2.79 2.67 2pi0A1 ASN 85 HD21 0.03 -0.11 -0.03 -0.04 7.03 6.87 2pi0A1 ASN 85 HD22 0.06 0.27 -0.10 -0.04 7.74 7.92 2pi0A1 ARG 86 H -0.04 0.48 -0.37 -0.55 8.46 7.98 2pi0A1 ARG 86 HA -0.00 0.08 0.59 -0.75 4.34 4.26 2pi0A1 ARG 86 HB2 -0.02 0.11 0.14 -0.04 1.90 2.08 2pi0A1 ARG 86 HB3 -0.00 -0.10 0.12 -0.04 1.80 1.77 2pi0A1 ARG 86 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.54 2pi0A1 ARG 86 HG3 -0.01 0.15 -0.02 -0.04 1.67 1.75 2pi0A1 ARG 86 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 2pi0A1 ARG 86 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2pi0A1 LYS 87 H -0.04 0.36 -0.26 -0.55 8.42 7.94 2pi0A1 LYS 87 HA 0.00 -0.01 0.50 -0.75 4.32 4.06 2pi0A1 LYS 87 HB2 -0.03 0.05 0.08 -0.04 1.87 1.93 2pi0A1 LYS 87 HB3 0.02 0.06 -0.03 -0.04 1.79 1.80 2pi0A1 LYS 87 HG2 -0.10 0.11 0.02 -0.04 1.46 1.45 2pi0A1 LYS 87 HG3 -0.06 -0.13 -0.03 -0.04 1.46 1.20 2pi0A1 LYS 87 HD2 -0.01 0.05 -0.19 -0.04 1.69 1.49 2pi0A1 LYS 87 HD3 -0.05 0.05 -0.07 -0.04 1.68 1.57 2pi0A1 LYS 87 HE2 -0.03 -0.17 -0.00 -0.04 2.99 2.75 2pi0A1 LYS 87 HE3 0.02 0.06 0.01 -0.04 2.99 3.03 2pi0A1 GLU 88 H 0.02 0.12 0.25 -0.55 8.60 8.45 2pi0A1 GLU 88 HA 0.03 0.10 0.73 -0.75 4.29 4.40 2pi0A1 GLY 89 H 0.05 0.12 0.14 -0.55 8.43 8.19 2pi0A1 GLY 89 HA2 0.10 0.03 0.36 -0.51 4.01 3.98 2pi0A1 GLY 89 HA3 0.13 0.11 0.51 -0.51 4.01 4.25 2pi0A1 LEU 90 H 0.04 0.39 -0.27 -0.55 8.37 7.97 2pi0A1 LEU 90 HA -0.08 0.09 0.29 -0.75 4.35 3.89 2pi0A1 LEU 90 HB2 -0.10 0.01 -0.06 -0.04 1.64 1.44 2pi0A1 LEU 90 HB3 -0.04 0.18 0.01 -0.04 1.64 1.75 2pi0A1 LEU 90 HG 0.02 -0.04 -0.18 -0.04 1.64 1.41 2pi0A1 LEU 90 HD13 -0.64 -0.01 -0.12 -0.04 0.93 0.12 2pi0A1 LEU 90 HD23 -0.25 0.00 -0.09 -0.04 0.89 0.52 2pi0A1 ARG 91 H 0.03 0.41 0.18 -0.55 8.46 8.53 2pi0A1 ARG 91 HA 0.02 0.19 0.82 -0.75 4.34 4.61 2pi0A1 ARG 91 HB2 0.01 0.03 -0.02 -0.04 1.90 1.87 2pi0A1 ARG 91 HB3 0.01 0.06 0.01 -0.04 1.80 1.84 2pi0A1 ARG 91 HG2 -0.07 -0.07 -0.71 -0.04 1.67 0.78 2pi0A1 ARG 91 HG3 -0.05 0.05 -0.07 -0.04 1.67 1.56 2pi0A1 ARG 91 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2pi0A1 ARG 91 HD3 0.00 -0.03 -0.10 -0.04 3.22 3.05 2pi0A1 LEU 92 H -0.10 0.21 0.11 -0.55 8.37 8.04 2pi0A1 LEU 92 HA -0.77 0.10 0.83 -0.75 4.35 3.76 2pi0A1 LEU 92 HB2 -0.53 0.03 0.06 -0.04 1.64 1.16 2pi0A1 LEU 92 HB3 -0.27 0.01 0.16 -0.04 1.64 1.50 2pi0A1 LEU 92 HG -0.39 -0.06 -0.27 -0.04 1.64 0.89 2pi0A1 LEU 92 HD13 -0.90 0.03 -0.07 -0.04 0.93 -0.05 2pi0A1 LEU 92 HD23 -0.34 -0.00 -0.04 -0.04 0.89 0.46 2pi0A1 ALA 93 H -0.32 0.83 0.48 -0.55 8.40 8.85 2pi0A1 ALA 93 HA -0.11 0.12 0.59 -0.75 4.34 4.19 2pi0A1 ALA 93 HB3 -0.08 -0.01 -0.11 -0.04 1.41 1.17 2pi0A1 GLU 94 H -0.25 0.34 0.15 -0.55 8.60 8.29 2pi0A1 GLU 94 HA -0.12 0.10 0.62 -0.75 4.29 4.13 2pi0A1 ASP 95 H -0.16 0.24 0.09 -0.55 8.40 8.03 2pi0A1 ASP 95 HA -0.29 0.15 1.09 -0.75 4.63 4.82 2pi0A1 ASP 95 HB2 -0.26 0.04 0.01 -0.04 2.71 2.46 2pi0A1 ASP 95 HB3 -0.17 0.04 0.20 -0.04 2.70 2.73 2pi0A1 ARG 96 H -0.32 0.47 0.31 -0.55 8.46 8.37 2pi0A1 ARG 96 HA -0.17 0.14 0.98 -0.75 4.34 4.53 2pi0A1 SER 97 H -0.17 0.11 -0.24 -0.55 8.46 7.61 2pi0A1 SER 97 HA 0.09 0.07 0.58 -0.75 4.49 4.47 2pi0A1 SER 97 HB2 0.23 0.15 0.07 -0.04 3.95 4.35 2pi0A1 SER 97 HB3 -0.13 -0.04 -0.00 -0.04 3.93 3.72 2pi0A1 LYS 98 H -0.05 0.02 -0.32 -0.55 8.42 7.51 2pi0A1 LYS 98 HA 0.03 0.23 0.69 -0.75 4.32 4.51 2pi0A1 ASP 99 H -0.03 0.14 -0.36 -0.55 8.40 7.61 2pi0A1 ASP 99 HA 0.01 0.10 0.57 -0.75 4.63 4.55 2pi0A1 PRO 100 HA -0.06 0.11 0.30 -0.51 4.44 4.28 2pi0A1 PRO 100 HB2 -0.22 -0.01 0.02 -0.04 2.28 2.03 2pi0A1 PRO 100 HB3 -0.13 0.03 0.09 -0.04 2.02 1.96 2pi0A1 PRO 100 HG2 0.02 0.01 0.09 -0.04 2.03 2.10 2pi0A1 PRO 100 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2pi0A1 PRO 100 HD2 0.07 0.02 0.18 -0.04 3.68 3.90 2pi0A1 PRO 100 HD3 0.02 0.18 0.29 -0.04 3.65 4.09 2pi0A1 HIS 101 H 0.10 -0.04 -0.39 -0.55 8.41 7.53 2pi0A1 HIS 101 HA 0.04 0.22 0.60 -0.75 4.63 4.74 2pi0A1 HIS 101 HB2 0.04 -0.06 0.06 -0.04 3.26 3.26 2pi0A1 HIS 101 HB3 0.04 0.03 -0.07 -0.04 3.20 3.16 2pi0A1 HIS 101 HD2 0.02 0.02 -0.03 -0.04 6.97 6.94 2pi0A1 HIS 101 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 2pi0A1 ASP 102 H 0.18 0.04 -0.07 -0.55 8.40 7.99 2pi0A1 ASP 102 HA 0.13 0.30 0.96 -0.75 4.63 5.27 2pi0A1 ASP 102 HB2 0.11 -0.04 -0.03 -0.04 2.71 2.72 2pi0A1 ASP 102 HB3 0.18 -0.05 0.14 -0.04 2.70 2.93 2pi0A1 PRO 103 HA 0.05 0.24 0.53 -0.51 4.44 4.75 2pi0A1 PRO 103 HB2 0.15 -0.18 -0.27 -0.04 2.28 1.93 2pi0A1 PRO 103 HB3 0.12 0.25 0.01 -0.04 2.02 2.35 2pi0A1 PRO 103 HG2 0.08 -0.08 -0.02 -0.04 2.03 1.96 2pi0A1 PRO 103 HG3 0.06 0.39 -0.14 -0.04 2.03 2.30 2pi0A1 PRO 103 HD2 0.10 0.01 0.02 -0.04 3.68 3.77 2pi0A1 PRO 103 HD3 0.08 0.26 -0.88 -0.04 3.65 3.07 2pi0A1 HIS 104 H -0.14 0.67 0.14 -0.55 8.41 8.52 2pi0A1 HIS 104 HA 0.25 -0.08 0.78 -0.75 4.63 4.83 2pi0A1 HIS 104 HB2 0.11 0.03 -0.04 -0.04 3.26 3.32 2pi0A1 HIS 104 HB3 0.09 0.10 -0.34 -0.04 3.20 3.00 2pi0A1 HIS 104 HD2 0.00 -0.03 -0.54 -0.04 6.97 6.36 2pi0A1 HIS 104 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 2pi0A1 LYS 105 H 0.31 0.81 0.39 -0.55 8.42 9.38 2pi0A1 LYS 105 HA -0.17 0.05 1.03 -0.75 4.32 4.48 2pi0A1 LYS 105 HB2 -0.09 0.06 0.09 -0.04 1.87 1.89 2pi0A1 LYS 105 HB3 -0.48 0.03 0.05 -0.04 1.79 1.35 2pi0A1 LYS 105 HG2 -0.48 -0.14 0.11 -0.04 1.46 0.91 2pi0A1 LYS 105 HG3 -0.52 -0.02 -0.22 -0.04 1.46 0.66 2pi0A1 LYS 105 HD2 -2.29 0.04 -0.06 -0.04 1.69 -0.66 2pi0A1 LYS 105 HD3 -0.90 0.01 -0.03 -0.04 1.68 0.72 2pi0A1 LYS 105 HE2 -0.73 -0.08 -0.02 -0.04 2.99 2.12 2pi0A1 LYS 105 HE3 -2.13 0.03 -0.05 -0.04 2.99 0.80 2pi0A1 ILE 106 H -0.17 0.66 0.40 -0.55 8.25 8.60 2pi0A1 ILE 106 HA -0.09 0.36 1.16 -0.75 4.18 4.86 2pi0A1 ILE 106 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 2pi0A1 ILE 106 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 2pi0A1 ILE 106 HG13 -0.00 0.13 -0.15 -0.04 1.21 1.14 2pi0A1 ILE 106 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 2pi0A1 ILE 106 HD13 0.10 -0.01 -0.19 -0.04 0.88 0.74 2pi0A1 TYR 107 H -0.45 0.76 0.42 -0.55 8.29 8.47 2pi0A1 TYR 107 HA -0.30 0.19 1.15 -0.75 4.56 4.85 2pi0A1 TYR 107 HB2 -2.11 0.02 0.02 -0.04 3.06 0.94 2pi0A1 TYR 107 HB3 -0.57 -0.03 0.01 -0.04 2.98 2.35 2pi0A1 TYR 107 HD2 -0.21 0.03 -0.32 -0.04 7.15 6.60 2pi0A1 TYR 107 HE2 0.03 0.03 -0.18 -0.04 6.85 6.69 2pi0A1 GLU 108 H 0.00 0.45 0.29 -0.55 8.60 8.80 2pi0A1 GLU 108 HA 0.19 0.16 0.98 -0.75 4.29 4.87 2pi0A1 GLU 108 HB2 0.04 -0.02 -0.14 -0.04 2.09 1.94 2pi0A1 GLU 108 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.92 2pi0A1 GLU 108 HG2 0.12 0.02 -0.57 -0.04 2.34 1.86 2pi0A1 GLU 108 HG3 0.13 0.05 -0.09 -0.04 2.34 2.40 2pi0A1 PHE 109 H 0.46 0.47 0.22 -0.55 8.34 8.94 2pi0A1 PHE 109 HA 0.18 0.18 0.67 -0.75 4.62 4.89 2pi0A1 PHE 109 HB2 0.25 -0.03 0.25 -0.04 3.15 3.57 2pi0A1 PHE 109 HB3 0.14 0.01 0.05 -0.04 3.06 3.22 2pi0A1 PHE 109 HD2 0.32 0.12 0.03 -0.04 7.28 7.70 2pi0A1 PHE 109 HE2 -0.08 -0.02 -0.07 -0.04 7.38 7.16 2pi0A1 PHE 109 HZ -0.06 -0.05 -0.04 -0.04 7.32 7.13 2pi0A1 VAL 110 H 0.21 0.31 -0.03 -0.55 8.24 8.18 2pi0A1 VAL 110 HA 0.12 0.25 0.74 -0.75 4.13 4.49 2pi0A1 VAL 110 HB 0.07 -0.00 0.02 -0.04 2.12 2.17 2pi0A1 VAL 110 HG13 0.07 0.02 -0.24 -0.04 0.97 0.78 2pi0A1 VAL 110 HG23 0.07 0.00 -0.05 -0.04 0.95 0.93