============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 21 1.000 -21.432 -5.438 9.778 -99.200 -91.000 PHE 30 1.000 -11.009 -3.684 17.209 -99.200 -91.000 PHE 36 1.000 -16.102 -0.375 16.752 -99.200 -91.000 TRP 45 1.040 -17.583 5.636 14.601 -99.200 -91.000 TRP6 45 1.020 -19.425 5.140 15.970 -99.200 -91.000 PHE 47 1.000 -10.248 2.884 11.356 -99.200 -91.000 TYR 70 0.840 22.050 -1.127 1.001 -99.200 -91.000 PHE 85 1.000 12.215 -3.234 1.362 -99.200 -91.000 TRP 94 1.040 10.740 2.702 -0.369 -99.200 -91.000 TRP6 94 1.020 11.108 1.596 -2.407 -99.200 -91.000 PHE 96 1.000 9.543 1.128 8.185 -99.200 -91.000 PHE 97 1.000 16.768 3.060 12.368 -99.200 -91.000 HIS 105 0.900 -5.056 2.513 23.073 -99.200 -91.000 TYR 106 0.840 -7.341 -2.115 17.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pcpA17 GLU 1 H 0.02 0.00 0.06 -0.55 8.60 8.13 1pcpA17 GLU 1 HA 0.03 -0.02 0.03 -0.75 4.29 3.58 1pcpA17 GLU 1 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 1pcpA17 GLU 1 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1pcpA17 GLU 1 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1pcpA17 GLU 1 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 1pcpA17 LYS 2 H 0.05 0.24 0.02 -0.55 8.42 8.17 1pcpA17 LYS 2 HA 0.02 0.00 0.44 -0.75 4.32 4.03 1pcpA17 LYS 2 HB2 -0.02 0.28 0.01 -0.04 1.87 2.11 1pcpA17 LYS 2 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 1pcpA17 LYS 2 HG2 -0.09 0.03 -0.04 -0.04 1.46 1.32 1pcpA17 LYS 2 HG3 -0.13 -0.00 -0.09 -0.04 1.46 1.20 1pcpA17 LYS 2 HD2 -0.79 -0.01 0.10 -0.04 1.69 0.94 1pcpA17 LYS 2 HD3 -0.69 -0.05 0.02 -0.04 1.68 0.92 1pcpA17 LYS 2 HE2 -0.25 0.05 0.02 -0.04 2.99 2.77 1pcpA17 LYS 2 HE3 -1.32 -0.05 -0.00 -0.04 2.99 1.58 1pcpA17 PRO 3 HA 0.09 0.19 0.45 -0.51 4.44 4.66 1pcpA17 PRO 3 HB2 0.14 -0.10 -0.19 -0.04 2.28 2.08 1pcpA17 PRO 3 HB3 0.12 0.30 -0.10 -0.04 2.02 2.30 1pcpA17 PRO 3 HG2 0.31 -0.10 -0.18 -0.04 2.03 2.02 1pcpA17 PRO 3 HG3 0.23 0.21 -0.31 -0.04 2.03 2.12 1pcpA17 PRO 3 HD2 0.24 0.06 0.12 -0.04 3.68 4.06 1pcpA17 PRO 3 HD3 0.19 0.01 0.15 -0.04 3.65 3.97 1pcpA17 ALA 4 H 0.24 0.18 -0.22 -0.55 8.40 8.05 1pcpA17 ALA 4 HA 0.07 0.18 0.22 -0.75 4.34 4.06 1pcpA17 ALA 4 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 1pcpA17 ALA 5 H -0.05 -0.07 0.07 -0.55 8.40 7.81 1pcpA17 ALA 5 HA -0.67 0.10 0.26 -0.75 4.34 3.27 1pcpA17 ALA 5 HB3 -0.54 0.05 -0.19 -0.04 1.41 0.68 1pcpA17 CYS 6 H -0.08 0.17 0.10 -0.55 8.50 8.14 1pcpA17 CYS 6 HA -0.11 0.18 0.45 -0.75 4.58 4.35 1pcpA17 CYS 6 HB2 -0.03 -0.04 0.01 -0.04 2.97 2.87 1pcpA17 CYS 6 HB3 -0.04 0.21 0.09 -0.04 2.97 3.19 1pcpA17 ARG 7 H -0.05 -0.11 -0.71 -0.55 8.46 7.03 1pcpA17 ARG 7 HA -0.05 0.30 0.87 -0.75 4.34 4.71 1pcpA17 ARG 7 HB2 0.02 -0.07 0.18 -0.04 1.90 1.99 1pcpA17 ARG 7 HB3 -0.00 0.04 -0.01 -0.04 1.80 1.78 1pcpA17 ARG 7 HG2 0.01 -0.35 -0.12 -0.04 1.67 1.18 1pcpA17 ARG 7 HG3 0.08 0.12 -0.24 -0.04 1.67 1.59 1pcpA17 ARG 7 HD2 0.06 0.18 -0.23 -0.04 3.22 3.20 1pcpA17 ARG 7 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 1pcpA17 CYS 8 H -0.06 0.28 -0.17 -0.55 8.50 8.00 1pcpA17 CYS 8 HA 0.14 0.26 0.81 -0.75 4.58 5.04 1pcpA17 CYS 8 HB2 0.01 0.17 -0.02 -0.04 2.97 3.09 1pcpA17 CYS 8 HB3 0.62 -0.01 -0.05 -0.04 2.97 3.49 1pcpA17 SER 9 H -0.12 0.59 0.30 -0.55 8.46 8.68 1pcpA17 SER 9 HA 0.02 0.17 0.71 -0.75 4.49 4.63 1pcpA17 SER 9 HB2 -0.08 -0.03 0.10 -0.04 3.95 3.90 1pcpA17 SER 9 HB3 -0.14 0.19 0.10 -0.04 3.93 4.03 1pcpA17 ARG 10 H -0.08 -0.18 -0.17 -0.55 8.46 7.48 1pcpA17 ARG 10 HA -0.07 0.22 0.66 -0.75 4.34 4.40 1pcpA17 ARG 10 HB2 -0.08 -0.13 0.08 -0.04 1.90 1.73 1pcpA17 ARG 10 HB3 -0.07 -0.00 -0.08 -0.04 1.80 1.60 1pcpA17 ARG 10 HG2 -0.06 0.04 0.07 -0.04 1.67 1.68 1pcpA17 ARG 10 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.56 1pcpA17 ARG 10 HD2 -0.06 -0.08 0.06 -0.04 3.22 3.10 1pcpA17 ARG 10 HD3 -0.06 -0.05 0.02 -0.04 3.22 3.09 1pcpA17 GLN 11 H -0.10 -0.19 -0.60 -0.55 8.47 7.04 1pcpA17 GLN 11 HA -0.12 -0.03 0.15 -0.75 4.36 3.61 1pcpA17 GLN 11 HB2 -0.29 0.16 -0.23 -0.04 2.15 1.75 1pcpA17 GLN 11 HB3 -0.31 -0.02 0.01 -0.04 2.02 1.66 1pcpA17 GLN 11 HG2 -0.15 -0.20 -0.26 -0.04 2.40 1.75 1pcpA17 GLN 11 HG3 -0.24 -0.09 -0.60 -0.04 2.39 1.41 1pcpA17 GLN 11 HE21 -0.31 -0.02 0.10 -0.04 6.97 6.71 1pcpA17 GLN 11 HE22 -0.27 0.56 -0.09 -0.04 7.69 7.84 1pcpA17 ASP 12 H -0.11 0.02 0.06 -0.55 8.40 7.81 1pcpA17 ASP 12 HA -0.05 0.28 0.62 -0.75 4.63 4.73 1pcpA17 ASP 12 HB2 -0.05 -0.02 -0.01 -0.04 2.71 2.59 1pcpA17 ASP 12 HB3 -0.06 -0.09 -0.08 -0.04 2.70 2.43 1pcpA17 PRO 13 HA 0.02 0.05 0.43 -0.51 4.44 4.43 1pcpA17 PRO 13 HB2 0.02 0.03 0.12 -0.04 2.28 2.40 1pcpA17 PRO 13 HB3 0.01 0.03 0.03 -0.04 2.02 2.05 1pcpA17 PRO 13 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 1pcpA17 PRO 13 HG3 -0.01 0.05 0.05 -0.04 2.03 2.09 1pcpA17 PRO 13 HD2 -0.02 0.08 0.09 -0.04 3.68 3.79 1pcpA17 PRO 13 HD3 -0.02 0.23 0.18 -0.04 3.65 3.99 1pcpA17 LYS 14 H 0.01 0.22 0.17 -0.55 8.42 8.27 1pcpA17 LYS 14 HA 0.04 -0.05 0.34 -0.75 4.32 3.89 1pcpA17 LYS 14 HB2 0.03 0.01 -0.13 -0.04 1.87 1.74 1pcpA17 LYS 14 HB3 0.01 0.09 0.50 -0.04 1.79 2.36 1pcpA17 LYS 14 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.40 1pcpA17 LYS 14 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1pcpA17 LYS 14 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 1pcpA17 LYS 14 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1pcpA17 LYS 14 HE2 0.04 -0.03 -0.12 -0.04 2.99 2.84 1pcpA17 LYS 14 HE3 0.03 0.04 -0.08 -0.04 2.99 2.94 1pcpA17 ASN 15 H 0.00 -0.08 0.19 -0.55 8.53 8.10 1pcpA17 ASN 15 HA -0.01 0.15 0.57 -0.75 4.76 4.72 1pcpA17 ASN 15 HB2 -0.06 -0.05 -0.12 -0.04 2.88 2.61 1pcpA17 ASN 15 HB3 -0.05 -0.02 -0.07 -0.04 2.79 2.62 1pcpA17 ASN 15 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.97 1pcpA17 ASN 15 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.67 1pcpA17 ARG 16 H -0.04 -0.01 0.20 -0.55 8.46 8.06 1pcpA17 ARG 16 HA -0.01 0.15 0.39 -0.75 4.34 4.10 1pcpA17 ARG 16 HB2 0.13 0.04 0.10 -0.04 1.90 2.13 1pcpA17 ARG 16 HB3 0.16 -0.22 0.22 -0.04 1.80 1.92 1pcpA17 ARG 16 HG2 -0.35 0.00 0.12 -0.04 1.67 1.40 1pcpA17 ARG 16 HG3 -0.84 0.02 0.05 -0.04 1.67 0.86 1pcpA17 ARG 16 HD2 -0.28 0.35 0.11 -0.04 3.22 3.35 1pcpA17 ARG 16 HD3 -0.06 -0.04 0.12 -0.04 3.22 3.20 1pcpA17 VAL 17 H 0.09 0.07 0.14 -0.55 8.24 7.99 1pcpA17 VAL 17 HA 0.05 0.18 0.77 -0.75 4.13 4.37 1pcpA17 VAL 17 HB 0.04 0.05 0.18 -0.04 2.12 2.35 1pcpA17 VAL 17 HG13 0.02 -0.01 0.11 -0.04 0.97 1.06 1pcpA17 VAL 17 HG23 0.02 0.08 -0.26 -0.04 0.95 0.75 1pcpA17 ASN 18 H 0.14 -0.03 -0.02 -0.55 8.53 8.08 1pcpA17 ASN 18 HA 0.11 0.18 0.43 -0.75 4.76 4.72 1pcpA17 ASN 18 HB2 0.03 -0.00 -0.43 -0.04 2.88 2.44 1pcpA17 ASN 18 HB3 0.03 0.04 0.05 -0.04 2.79 2.87 1pcpA17 ASN 18 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.95 1pcpA17 ASN 18 HD22 -0.09 -0.07 -0.08 -0.04 7.74 7.46 1pcpA17 CYS 19 H 0.04 0.88 0.03 -0.55 8.50 8.90 1pcpA17 CYS 19 HA 0.06 0.23 0.73 -0.75 4.58 4.85 1pcpA17 CYS 19 HB2 0.12 -0.10 -0.47 -0.04 2.97 2.49 1pcpA17 CYS 19 HB3 0.10 0.10 -0.23 -0.04 2.97 2.89 1pcpA17 GLY 20 H 0.04 0.33 -0.01 -0.55 8.43 8.24 1pcpA17 GLY 20 HA2 0.15 0.07 0.28 -0.51 4.01 4.00 1pcpA17 GLY 20 HA3 -0.10 0.02 0.51 -0.51 4.01 3.93 1pcpA17 PHE 21 H -0.62 0.13 0.16 -0.55 8.34 7.46 1pcpA17 PHE 21 HA -0.06 0.29 0.92 -0.75 4.62 5.02 1pcpA17 PHE 21 HB2 -0.06 0.12 -0.01 -0.04 3.15 3.16 1pcpA17 PHE 21 HB3 -0.05 0.07 -0.06 -0.04 3.06 2.99 1pcpA17 PHE 21 HD2 -0.06 0.04 -0.21 -0.04 7.28 7.01 1pcpA17 PHE 21 HE2 -0.06 0.07 -0.09 -0.04 7.38 7.25 1pcpA17 PHE 21 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.18 1pcpA17 PRO 22 HA -0.18 0.02 0.60 -0.51 4.44 4.37 1pcpA17 PRO 22 HB2 -0.07 0.06 0.09 -0.04 2.28 2.31 1pcpA17 PRO 22 HB3 -0.12 0.04 0.10 -0.04 2.02 2.00 1pcpA17 PRO 22 HG2 0.00 0.05 0.14 -0.04 2.03 2.18 1pcpA17 PRO 22 HG3 -0.03 0.07 0.10 -0.04 2.03 2.14 1pcpA17 PRO 22 HD2 0.13 0.11 0.18 -0.04 3.68 4.06 1pcpA17 PRO 22 HD3 0.05 0.19 0.22 -0.04 3.65 4.07 1pcpA17 GLY 23 H -0.19 0.16 0.27 -0.55 8.43 8.12 1pcpA17 GLY 23 HA2 -0.05 0.01 0.34 -0.51 4.01 3.80 1pcpA17 GLY 23 HA3 -0.01 0.20 0.83 -0.51 4.01 4.52 1pcpA17 ILE 24 H -0.52 0.27 -0.09 -0.55 8.25 7.37 1pcpA17 ILE 24 HA -0.57 0.04 0.24 -0.75 4.18 3.14 1pcpA17 ILE 24 HB -2.50 -0.07 0.12 -0.04 1.89 -0.61 1pcpA17 ILE 24 HG12 -0.59 0.00 -0.27 -0.04 1.49 0.59 1pcpA17 ILE 24 HG13 -0.55 -0.05 0.00 -0.04 1.21 0.58 1pcpA17 ILE 24 HG23 -0.57 -0.04 0.02 -0.04 0.93 0.31 1pcpA17 ILE 24 HD13 -0.43 0.01 -0.09 -0.04 0.88 0.33 1pcpA17 THR 25 H -0.30 0.14 0.09 -0.55 8.28 7.66 1pcpA17 THR 25 HA -0.32 0.24 0.96 -0.75 4.39 4.51 1pcpA17 THR 25 HB -0.10 0.01 0.05 -0.04 4.32 4.24 1pcpA17 THR 25 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.12 1pcpA17 SER 26 H -0.60 0.26 0.07 -0.55 8.46 7.64 1pcpA17 SER 26 HA -1.15 0.08 0.25 -0.75 4.49 2.92 1pcpA17 SER 26 HB2 0.18 0.09 0.05 -0.04 3.95 4.24 1pcpA17 SER 26 HB3 0.20 0.07 0.14 -0.04 3.93 4.29 1pcpA17 ASP 27 H -0.04 0.11 -0.14 -0.55 8.40 7.78 1pcpA17 ASP 27 HA 0.12 0.09 0.32 -0.75 4.63 4.41 1pcpA17 ASP 27 HB2 -0.02 -0.12 0.09 -0.04 2.71 2.62 1pcpA17 ASP 27 HB3 0.01 0.09 -0.02 -0.04 2.70 2.74 1pcpA17 GLN 28 H -0.07 0.04 -0.06 -0.55 8.47 7.83 1pcpA17 GLN 28 HA -0.00 0.03 0.32 -0.75 4.36 3.95 1pcpA17 GLN 28 HB2 -0.08 -0.09 0.12 -0.04 2.15 2.06 1pcpA17 GLN 28 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 1pcpA17 GLN 28 HG2 -0.02 -0.07 0.09 -0.04 2.40 2.36 1pcpA17 GLN 28 HG3 0.03 0.01 0.06 -0.04 2.39 2.45 1pcpA17 GLN 28 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 1pcpA17 GLN 28 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 1pcpA17 CYS 29 H -0.28 0.55 -0.67 -0.55 8.50 7.54 1pcpA17 CYS 29 HA -0.18 0.05 0.55 -0.75 4.58 4.25 1pcpA17 CYS 29 HB2 -0.60 -0.17 -0.28 -0.04 2.97 1.88 1pcpA17 CYS 29 HB3 -0.69 0.04 -0.09 -0.04 2.97 2.18 1pcpA17 PHE 30 H -0.09 0.71 0.22 -0.55 8.34 8.63 1pcpA17 PHE 30 HA -0.01 0.24 0.75 -0.75 4.62 4.85 1pcpA17 PHE 30 HB2 -0.09 0.01 0.10 -0.04 3.15 3.13 1pcpA17 PHE 30 HB3 -0.11 -0.10 0.27 -0.04 3.06 3.07 1pcpA17 PHE 30 HD2 -0.08 0.04 -0.04 -0.04 7.28 7.16 1pcpA17 PHE 30 HE2 0.09 -0.08 0.02 -0.04 7.38 7.37 1pcpA17 PHE 30 HZ 0.02 0.17 0.07 -0.04 7.32 7.54 1pcpA17 THR 31 H 0.06 0.33 -0.81 -0.55 8.28 7.32 1pcpA17 THR 31 HA 0.06 0.08 0.43 -0.75 4.39 4.21 1pcpA17 THR 31 HB 0.05 -0.00 0.09 -0.04 4.32 4.42 1pcpA17 THR 31 HG23 0.04 -0.01 0.11 -0.04 1.22 1.32 1pcpA17 SER 32 H 0.14 0.13 -1.11 -0.55 8.46 7.08 1pcpA17 SER 32 HA 0.11 -0.06 0.07 -0.75 4.49 3.86 1pcpA17 SER 32 HB2 0.06 -0.11 -0.49 -0.04 3.95 3.37 1pcpA17 SER 32 HB3 0.06 0.12 0.09 -0.04 3.93 4.15 1pcpA17 GLY 33 H 0.09 -0.07 -0.68 -0.55 8.43 7.22 1pcpA17 GLY 33 HA2 0.07 0.15 0.67 -0.51 4.01 4.39 1pcpA17 GLY 33 HA3 0.06 0.01 0.21 -0.51 4.01 3.79 1pcpA17 CYS 34 H 0.10 0.05 0.15 -0.55 8.50 8.25 1pcpA17 CYS 34 HA 0.15 0.19 1.01 -0.75 4.58 5.17 1pcpA17 CYS 34 HB2 0.02 0.04 0.17 -0.04 2.97 3.16 1pcpA17 CYS 34 HB3 0.07 0.16 0.27 -0.04 2.97 3.43 1pcpA17 CYS 35 H 0.18 0.76 0.35 -0.55 8.50 9.24 1pcpA17 CYS 35 HA 0.43 0.17 0.88 -0.75 4.58 5.30 1pcpA17 CYS 35 HB2 0.65 0.06 -0.13 -0.04 2.97 3.51 1pcpA17 CYS 35 HB3 0.54 -0.04 -0.05 -0.04 2.97 3.38 1pcpA17 PHE 36 H 0.30 0.16 -0.02 -0.55 8.34 8.22 1pcpA17 PHE 36 HA -0.45 0.22 0.64 -0.75 4.62 4.28 1pcpA17 PHE 36 HB2 -0.80 0.07 -0.27 -0.04 3.15 2.11 1pcpA17 PHE 36 HB3 -1.50 -0.01 0.10 -0.04 3.06 1.61 1pcpA17 PHE 36 HD2 -0.26 0.01 -0.13 -0.04 7.28 6.86 1pcpA17 PHE 36 HE2 0.14 0.01 -0.05 -0.04 7.38 7.45 1pcpA17 PHE 36 HZ 0.09 0.07 -0.04 -0.04 7.32 7.41 1pcpA17 ASP 37 H -0.56 1.00 0.10 -0.55 8.40 8.40 1pcpA17 ASP 37 HA -0.19 0.16 1.05 -0.75 4.63 4.90 1pcpA17 ASP 37 HB2 0.30 -0.03 -0.07 -0.04 2.71 2.87 1pcpA17 ASP 37 HB3 0.36 0.12 0.19 -0.04 2.70 3.33 1pcpA17 SER 38 H -0.80 0.23 -0.02 -0.55 8.46 7.33 1pcpA17 SER 38 HA -1.37 0.20 0.56 -0.75 4.49 3.13 1pcpA17 SER 38 HB2 -0.97 -0.06 -0.00 -0.04 3.95 2.89 1pcpA17 SER 38 HB3 -1.05 0.03 0.00 -0.04 3.93 2.87 1pcpA17 GLN 39 H -0.36 0.03 -0.21 -0.55 8.47 7.37 1pcpA17 GLN 39 HA -0.28 0.04 0.26 -0.75 4.36 3.63 1pcpA17 GLN 39 HB2 -0.09 -0.00 -0.02 -0.04 2.15 1.99 1pcpA17 GLN 39 HB3 -0.08 0.06 0.03 -0.04 2.02 1.99 1pcpA17 GLN 39 HG2 -0.17 -0.01 0.04 -0.04 2.40 2.22 1pcpA17 GLN 39 HG3 -0.13 -0.02 0.06 -0.04 2.39 2.26 1pcpA17 GLN 39 HE21 -0.09 -0.02 0.02 -0.04 6.97 6.84 1pcpA17 GLN 39 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 1pcpA17 VAL 40 H -0.23 0.04 -1.22 -0.55 8.24 6.28 1pcpA17 VAL 40 HA -0.02 0.24 0.86 -0.75 4.13 4.45 1pcpA17 VAL 40 HB 0.11 0.05 -0.03 -0.04 2.12 2.21 1pcpA17 VAL 40 HG13 0.09 -0.03 -0.21 -0.04 0.97 0.78 1pcpA17 VAL 40 HG23 0.03 -0.02 -0.23 -0.04 0.95 0.69 1pcpA17 PRO 41 HA 0.41 0.04 0.58 -0.51 4.44 4.95 1pcpA17 PRO 41 HB2 0.11 0.00 -0.01 -0.04 2.28 2.34 1pcpA17 PRO 41 HB3 0.09 0.01 0.06 -0.04 2.02 2.14 1pcpA17 PRO 41 HG2 0.02 0.00 0.09 -0.04 2.03 2.10 1pcpA17 PRO 41 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 1pcpA17 PRO 41 HD2 0.00 0.06 0.21 -0.04 3.68 3.92 1pcpA17 PRO 41 HD3 -0.08 0.43 -0.10 -0.04 3.65 3.86 1pcpA17 GLY 42 H 0.33 0.16 0.18 -0.55 8.43 8.56 1pcpA17 GLY 42 HA2 0.10 -0.03 0.33 -0.51 4.01 3.90 1pcpA17 GLY 42 HA3 0.10 0.20 0.76 -0.51 4.01 4.55 1pcpA17 VAL 43 H 0.26 0.29 -0.27 -0.55 8.24 7.97 1pcpA17 VAL 43 HA 0.10 0.21 0.84 -0.75 4.13 4.52 1pcpA17 VAL 43 HB 0.12 -0.07 0.05 -0.04 2.12 2.18 1pcpA17 VAL 43 HG13 0.10 0.01 -0.38 -0.04 0.97 0.66 1pcpA17 VAL 43 HG23 0.24 0.09 -0.23 -0.04 0.95 1.01 1pcpA17 PRO 44 HA -0.01 0.03 0.50 -0.51 4.44 4.45 1pcpA17 PRO 44 HB2 0.19 -0.04 -0.15 -0.04 2.28 2.24 1pcpA17 PRO 44 HB3 0.06 0.09 -0.03 -0.04 2.02 2.10 1pcpA17 PRO 44 HG2 0.21 -0.10 -0.03 -0.04 2.03 2.07 1pcpA17 PRO 44 HG3 0.10 0.16 -0.12 -0.04 2.03 2.12 1pcpA17 PRO 44 HD2 0.17 0.06 0.14 -0.04 3.68 4.01 1pcpA17 PRO 44 HD3 0.10 0.21 0.14 -0.04 3.65 4.05 1pcpA17 TRP 45 H 0.00 0.11 0.14 -0.55 7.97 7.67 1pcpA17 TRP 45 HA -0.12 0.49 0.27 -0.75 4.62 4.50 1pcpA17 TRP 45 HB2 0.08 -0.07 0.03 -0.04 3.23 3.23 1pcpA17 TRP 45 HB3 -0.26 -0.15 -0.31 -0.04 3.23 2.46 1pcpA17 TRP 45 HD1 -0.00 0.10 -0.24 -0.04 7.22 7.04 1pcpA17 TRP 45 HE1 -0.00 -0.12 0.11 -0.04 10.20 10.15 1pcpA17 TRP 45 HE3 0.25 -0.05 -0.03 -0.04 7.59 7.72 1pcpA17 TRP 45 HZ2 -0.00 -0.02 0.02 -0.04 7.44 7.40 1pcpA17 TRP 45 HZ3 0.07 -0.00 -0.01 -0.04 7.13 7.15 1pcpA17 TRP 45 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 1pcpA17 CYS 46 H 0.07 0.06 -0.04 -0.55 8.50 8.04 1pcpA17 CYS 46 HA -0.21 0.46 0.90 -0.75 4.58 4.97 1pcpA17 CYS 46 HB2 -0.11 -0.09 0.06 -0.04 2.97 2.78 1pcpA17 CYS 46 HB3 -0.13 0.15 -0.14 -0.04 2.97 2.81 1pcpA17 PHE 47 H -0.59 0.34 0.11 -0.55 8.34 7.64 1pcpA17 PHE 47 HA 0.05 0.03 0.68 -0.75 4.62 4.63 1pcpA17 PHE 47 HB2 0.06 -0.07 0.16 -0.04 3.15 3.26 1pcpA17 PHE 47 HB3 0.07 -0.05 -0.14 -0.04 3.06 2.89 1pcpA17 PHE 47 HD2 0.10 0.09 -0.36 -0.04 7.28 7.07 1pcpA17 PHE 47 HE2 0.11 -0.03 -0.01 -0.04 7.38 7.41 1pcpA17 PHE 47 HZ 0.09 0.10 0.02 -0.04 7.32 7.48 1pcpA17 LYS 48 H 0.26 0.09 0.12 -0.55 8.42 8.33 1pcpA17 LYS 48 HA 0.22 0.21 1.05 -0.75 4.32 5.04 1pcpA17 LYS 48 HB2 0.08 0.19 0.02 -0.04 1.87 2.12 1pcpA17 LYS 48 HB3 0.10 0.08 0.08 -0.04 1.79 2.01 1pcpA17 LYS 48 HG2 0.07 0.08 -0.01 -0.04 1.46 1.56 1pcpA17 LYS 48 HG3 0.12 -0.11 -0.14 -0.04 1.46 1.30 1pcpA17 LYS 48 HD2 0.09 -0.31 0.10 -0.04 1.69 1.52 1pcpA17 LYS 48 HD3 0.06 0.04 0.15 -0.04 1.68 1.89 1pcpA17 LYS 48 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1pcpA17 LYS 48 HE3 0.03 0.13 -0.03 -0.04 2.99 3.08 1pcpA17 PRO 49 HA 0.03 0.27 0.57 -0.51 4.44 4.80 1pcpA17 PRO 49 HB2 0.07 -0.05 -0.15 -0.04 2.28 2.11 1pcpA17 PRO 49 HB3 0.13 -0.13 -0.12 -0.04 2.02 1.87 1pcpA17 PRO 49 HG2 0.10 0.14 -0.07 -0.04 2.03 2.16 1pcpA17 PRO 49 HG3 0.17 -0.05 -0.19 -0.04 2.03 1.92 1pcpA17 PRO 49 HD2 0.11 0.21 0.22 -0.04 3.68 4.19 1pcpA17 PRO 49 HD3 0.20 0.07 0.19 -0.04 3.65 4.07 1pcpA17 LEU 50 H -0.03 0.01 0.17 -0.55 8.37 7.98 1pcpA17 LEU 50 HA -0.03 0.09 0.38 -0.75 4.35 4.03 1pcpA17 LEU 50 HB2 -0.04 -0.12 0.17 -0.04 1.64 1.61 1pcpA17 LEU 50 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 1pcpA17 LEU 50 HG -0.06 0.07 0.02 -0.04 1.64 1.63 1pcpA17 LEU 50 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.78 1pcpA17 LEU 50 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 1pcpA17 PRO 51 HA 0.00 0.17 0.46 -0.51 4.44 4.56 1pcpA17 PRO 51 HB2 0.03 -0.14 0.18 -0.04 2.28 2.30 1pcpA17 PRO 51 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1pcpA17 PRO 51 HG2 0.02 0.02 0.00 -0.04 2.03 2.04 1pcpA17 PRO 51 HG3 0.01 -0.10 0.10 -0.04 2.03 2.00 1pcpA17 PRO 51 HD2 0.01 0.02 0.02 -0.04 3.68 3.69 1pcpA17 PRO 51 HD3 -0.02 0.08 0.14 -0.04 3.65 3.81 1pcpA17 ALA 52 H 0.03 0.00 0.04 -0.55 8.40 7.92 1pcpA17 ALA 52 HA 0.04 0.16 0.41 -0.75 4.34 4.20 1pcpA17 ALA 52 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 1pcpA17 GLN 53 H 0.04 0.19 0.14 -0.55 8.47 8.30 1pcpA17 GLN 53 HA 0.03 0.29 0.92 -0.75 4.36 4.84 1pcpA17 GLN 53 HB2 0.04 -0.11 0.10 -0.04 2.15 2.14 1pcpA17 GLN 53 HB3 0.03 -0.11 0.09 -0.04 2.02 1.98 1pcpA17 GLN 53 HG2 0.02 0.25 -0.31 -0.04 2.40 2.32 1pcpA17 GLN 53 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.33 1pcpA17 GLN 53 HE21 0.02 -0.09 0.04 -0.04 6.97 6.90 1pcpA17 GLN 53 HE22 0.01 0.06 0.04 -0.04 7.69 7.76 1pcpA17 GLU 54 H 0.03 0.22 0.15 -0.55 8.60 8.45 1pcpA17 GLU 54 HA 0.04 0.25 0.51 -0.75 4.29 4.33 1pcpA17 GLU 54 HB2 0.02 -0.04 0.08 -0.04 2.09 2.12 1pcpA17 GLU 54 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 1pcpA17 GLU 54 HG2 0.03 0.13 0.02 -0.04 2.34 2.48 1pcpA17 GLU 54 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.24 1pcpA17 SER 55 H 0.03 -0.10 -0.58 -0.55 8.46 7.26 1pcpA17 SER 55 HA 0.02 0.11 0.28 -0.75 4.49 4.14 1pcpA17 SER 55 HB2 0.04 -0.15 0.04 -0.04 3.95 3.83 1pcpA17 SER 55 HB3 0.03 0.01 -0.10 -0.04 3.93 3.83 1pcpA17 GLU 56 H 0.04 0.04 -0.19 -0.55 8.60 7.94 1pcpA17 GLU 56 HA 0.03 -0.13 0.33 -0.75 4.29 3.77 1pcpA17 GLU 56 HB2 0.03 0.35 -0.18 -0.04 2.09 2.25 1pcpA17 GLU 56 HB3 0.03 -0.07 0.16 -0.04 1.99 2.06 1pcpA17 GLU 56 HG2 0.03 -0.21 0.07 -0.04 2.34 2.19 1pcpA17 GLU 56 HG3 0.04 0.04 0.02 -0.04 2.34 2.39 1pcpA17 GLU 57 H 0.05 -0.12 0.01 -0.55 8.60 7.99 1pcpA17 GLU 57 HA 0.04 0.01 0.34 -0.75 4.29 3.94 1pcpA17 GLU 57 HB2 0.05 -0.04 -0.00 -0.04 2.09 2.05 1pcpA17 GLU 57 HB3 0.03 0.30 0.25 -0.04 1.99 2.53 1pcpA17 GLU 57 HG2 0.04 -0.07 -1.20 -0.04 2.34 1.06 1pcpA17 GLU 57 HG3 0.05 -0.14 -0.24 -0.04 2.34 1.97 1pcpA17 CYS 58 H 0.09 -0.04 0.05 -0.55 8.50 8.05 1pcpA17 CYS 58 HA 0.33 0.21 0.60 -0.75 4.58 4.97 1pcpA17 CYS 58 HB2 0.18 -0.19 0.18 -0.04 2.97 3.10 1pcpA17 CYS 58 HB3 0.55 0.10 -0.03 -0.04 2.97 3.55 1pcpA17 VAL 59 H 0.09 -0.01 0.08 -0.55 8.24 7.85 1pcpA17 VAL 59 HA 0.00 -0.02 0.37 -0.75 4.13 3.73 1pcpA17 VAL 59 HB -0.00 0.09 -0.10 -0.04 2.12 2.06 1pcpA17 VAL 59 HG13 -0.01 0.04 -0.28 -0.04 0.97 0.68 1pcpA17 VAL 59 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.86 1pcpA17 MET 60 H -0.09 0.14 0.03 -0.55 8.47 8.00 1pcpA17 MET 60 HA -0.09 0.06 0.42 -0.75 4.52 4.15 1pcpA17 MET 60 HB2 -0.14 -0.00 0.07 -0.04 2.15 2.04 1pcpA17 MET 60 HB3 -0.13 0.42 -0.33 -0.04 2.03 1.96 1pcpA17 MET 60 HG2 -0.51 -0.15 -0.18 -0.04 2.63 1.76 1pcpA17 MET 60 HG3 -0.35 0.04 -0.38 -0.04 2.56 1.82 1pcpA17 MET 60 HE3 0.14 0.00 -0.17 -0.04 2.10 2.03 1pcpA17 GLN 61 H -0.09 0.18 0.11 -0.55 8.47 8.12 1pcpA17 GLN 61 HA -0.09 0.16 0.60 -0.75 4.36 4.27 1pcpA17 GLN 61 HB2 -0.06 0.05 -0.08 -0.04 2.15 2.02 1pcpA17 GLN 61 HB3 -0.06 0.04 0.04 -0.04 2.02 2.00 1pcpA17 GLN 61 HG2 -0.07 0.02 -0.06 -0.04 2.40 2.25 1pcpA17 GLN 61 HG3 -0.07 -0.16 -0.07 -0.04 2.39 2.04 1pcpA17 GLN 61 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.77 1pcpA17 GLN 61 HE22 -0.05 0.12 -0.12 -0.04 7.69 7.60 1pcpA17 VAL 62 H -0.06 0.18 0.07 -0.55 8.24 7.89 1pcpA17 VAL 62 HA -0.06 0.04 0.37 -0.75 4.13 3.72 1pcpA17 VAL 62 HB -0.03 -0.00 0.09 -0.04 2.12 2.14 1pcpA17 VAL 62 HG13 -0.02 0.01 0.10 -0.04 0.97 1.01 1pcpA17 VAL 62 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 1pcpA17 SER 63 H -0.07 0.12 0.45 -0.55 8.46 8.41 1pcpA17 SER 63 HA -0.02 0.05 0.29 -0.75 4.49 4.05 1pcpA17 SER 63 HB2 -0.02 0.12 0.34 -0.04 3.95 4.35 1pcpA17 SER 63 HB3 -0.04 -0.11 -0.52 -0.04 3.93 3.22 1pcpA17 ALA 64 H -0.08 0.58 0.22 -0.55 8.40 8.58 1pcpA17 ALA 64 HA -0.04 0.18 0.64 -0.75 4.34 4.36 1pcpA17 ALA 64 HB3 -0.07 -0.01 0.15 -0.04 1.41 1.43 1pcpA17 ARG 65 H -0.10 -0.15 -0.13 -0.55 8.46 7.53 1pcpA17 ARG 65 HA -0.08 0.05 0.28 -0.75 4.34 3.83 1pcpA17 ARG 65 HB2 0.08 -0.18 0.10 -0.04 1.90 1.86 1pcpA17 ARG 65 HB3 -0.15 0.05 0.04 -0.04 1.80 1.70 1pcpA17 ARG 65 HG2 0.01 0.04 -0.08 -0.04 1.67 1.59 1pcpA17 ARG 65 HG3 -0.03 -0.15 -0.14 -0.04 1.67 1.31 1pcpA17 ARG 65 HD2 0.02 0.11 -0.69 -0.04 3.22 2.62 1pcpA17 ARG 65 HD3 0.08 -0.12 -0.60 -0.04 3.22 2.53 1pcpA17 LYS 66 H 0.26 -0.24 0.21 -0.55 8.42 8.10 1pcpA17 LYS 66 HA 0.07 0.30 0.88 -0.75 4.32 4.82 1pcpA17 LYS 66 HB2 0.44 -0.29 0.06 -0.04 1.87 2.03 1pcpA17 LYS 66 HB3 0.07 0.07 -0.07 -0.04 1.79 1.82 1pcpA17 LYS 66 HG2 0.05 0.19 -0.16 -0.04 1.46 1.51 1pcpA17 LYS 66 HG3 -0.07 -0.02 -0.04 -0.04 1.46 1.29 1pcpA17 LYS 66 HD2 -0.12 -0.05 0.03 -0.04 1.69 1.51 1pcpA17 LYS 66 HD3 -0.05 -0.02 0.15 -0.04 1.68 1.72 1pcpA17 LYS 66 HE2 -0.03 -0.08 0.06 -0.04 2.99 2.90 1pcpA17 LYS 66 HE3 0.00 0.30 0.17 -0.04 2.99 3.42 1pcpA17 ASN 67 H 0.30 -0.24 0.17 -0.55 8.53 8.21 1pcpA17 ASN 67 HA 0.14 -0.03 0.37 -0.75 4.76 4.49 1pcpA17 ASN 67 HB2 0.09 -0.01 -0.14 -0.04 2.88 2.79 1pcpA17 ASN 67 HB3 0.13 0.10 0.59 -0.04 2.79 3.57 1pcpA17 ASN 67 HD21 0.08 0.00 0.07 -0.04 7.03 7.14 1pcpA17 ASN 67 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.69 1pcpA17 CYS 68 H 0.09 0.53 0.45 -0.55 8.50 9.02 1pcpA17 CYS 68 HA 0.10 0.19 0.92 -0.75 4.58 5.04 1pcpA17 CYS 68 HB2 -0.97 -0.27 -0.31 -0.04 2.97 1.38 1pcpA17 CYS 68 HB3 -0.42 0.05 -0.38 -0.04 2.97 2.18 1pcpA17 GLY 69 H -0.13 0.09 0.11 -0.55 8.43 7.95 1pcpA17 GLY 69 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1pcpA17 GLY 69 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.77 1pcpA17 TYR 70 H -0.30 0.05 0.23 -0.55 8.29 7.72 1pcpA17 TYR 70 HA -0.02 0.33 0.91 -0.75 4.56 5.02 1pcpA17 TYR 70 HB2 -0.02 0.09 0.02 -0.04 3.06 3.11 1pcpA17 TYR 70 HB3 -0.01 0.04 -0.11 -0.04 2.98 2.85 1pcpA17 TYR 70 HD2 -0.01 0.10 -0.37 -0.04 7.15 6.84 1pcpA17 TYR 70 HE2 0.01 0.06 -0.19 -0.04 6.85 6.68 1pcpA17 PRO 71 HA -0.16 0.07 0.56 -0.51 4.44 4.41 1pcpA17 PRO 71 HB2 -0.04 0.03 0.20 -0.04 2.28 2.43 1pcpA17 PRO 71 HB3 -0.11 0.03 0.10 -0.04 2.02 2.01 1pcpA17 PRO 71 HG2 0.03 0.03 0.13 -0.04 2.03 2.18 1pcpA17 PRO 71 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1pcpA17 PRO 71 HD2 0.18 0.09 0.13 -0.04 3.68 4.04 1pcpA17 PRO 71 HD3 0.07 0.21 0.20 -0.04 3.65 4.09 1pcpA17 GLY 72 H -0.24 0.32 0.32 -0.55 8.43 8.29 1pcpA17 GLY 72 HA2 0.05 0.02 0.34 -0.51 4.01 3.92 1pcpA17 GLY 72 HA3 0.31 0.08 0.43 -0.51 4.01 4.32 1pcpA17 ILE 73 H -1.24 0.22 0.12 -0.55 8.25 6.81 1pcpA17 ILE 73 HA -0.19 0.04 0.39 -0.75 4.18 3.67 1pcpA17 ILE 73 HB -1.87 -0.07 0.20 -0.04 1.89 0.11 1pcpA17 ILE 73 HG12 -0.08 -0.16 0.10 -0.04 1.49 1.30 1pcpA17 ILE 73 HG13 0.04 0.02 0.05 -0.04 1.21 1.28 1pcpA17 ILE 73 HG23 -0.16 0.02 0.04 -0.04 0.93 0.78 1pcpA17 ILE 73 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 1pcpA17 SER 74 H -0.04 0.04 0.15 -0.55 8.46 8.05 1pcpA17 SER 74 HA 0.05 0.30 0.78 -0.75 4.49 4.87 1pcpA17 SER 74 HB2 -0.03 0.04 0.11 -0.04 3.95 4.04 1pcpA17 SER 74 HB3 -0.12 -0.25 0.03 -0.04 3.93 3.54 1pcpA17 PRO 75 HA -3.54 0.18 0.53 -0.51 4.44 1.10 1pcpA17 PRO 75 HB2 -0.50 0.05 0.13 -0.04 2.28 1.92 1pcpA17 PRO 75 HB3 -0.86 0.08 0.09 -0.04 2.02 1.29 1pcpA17 PRO 75 HG2 -0.21 -0.00 0.17 -0.04 2.03 1.94 1pcpA17 PRO 75 HG3 -0.14 0.13 0.11 -0.04 2.03 2.09 1pcpA17 PRO 75 HD2 -0.17 0.08 0.20 -0.04 3.68 3.75 1pcpA17 PRO 75 HD3 -0.09 0.24 0.22 -0.04 3.65 3.98 1pcpA17 GLU 76 H -0.30 0.20 0.11 -0.55 8.60 8.08 1pcpA17 GLU 76 HA -0.17 0.08 0.32 -0.75 4.29 3.77 1pcpA17 GLU 76 HB2 -0.09 0.08 0.05 -0.04 2.09 2.09 1pcpA17 GLU 76 HB3 -0.12 0.02 0.13 -0.04 1.99 1.98 1pcpA17 GLU 76 HG2 -0.08 0.05 0.01 -0.04 2.34 2.29 1pcpA17 GLU 76 HG3 -0.13 -0.23 0.03 -0.04 2.34 1.97 1pcpA17 ASP 77 H -0.18 -0.04 -0.62 -0.55 8.40 7.01 1pcpA17 ASP 77 HA -0.06 0.15 0.23 -0.75 4.63 4.20 1pcpA17 ASP 77 HB2 -0.08 -0.17 -0.04 -0.04 2.71 2.38 1pcpA17 ASP 77 HB3 -0.02 0.10 -0.09 -0.04 2.70 2.65 1pcpA17 CYS 78 H -0.16 0.28 -0.36 -0.55 8.50 7.71 1pcpA17 CYS 78 HA -0.02 -0.00 0.31 -0.75 4.58 4.11 1pcpA17 CYS 78 HB2 0.16 0.12 0.15 -0.04 2.97 3.36 1pcpA17 CYS 78 HB3 0.14 -0.03 0.17 -0.04 2.97 3.21 1pcpA17 ALA 79 H -0.10 0.40 -0.09 -0.55 8.40 8.07 1pcpA17 ALA 79 HA -0.07 0.20 0.32 -0.75 4.34 4.04 1pcpA17 ALA 79 HB3 -0.06 -0.03 0.03 -0.04 1.41 1.31 1pcpA17 ALA 80 H -0.07 0.49 -0.48 -0.55 8.40 7.79 1pcpA17 ALA 80 HA -0.03 0.01 0.54 -0.75 4.34 4.10 1pcpA17 ALA 80 HB3 -0.04 -0.09 0.13 -0.04 1.41 1.37 1pcpA17 ARG 81 H -0.04 0.40 -0.82 -0.55 8.46 7.45 1pcpA17 ARG 81 HA -0.01 0.08 1.04 -0.75 4.34 4.70 1pcpA17 ARG 81 HB2 -0.02 -0.02 0.22 -0.04 1.90 2.04 1pcpA17 ARG 81 HB3 0.01 -0.12 -0.02 -0.04 1.80 1.63 1pcpA17 ARG 81 HG2 -0.00 0.08 -0.23 -0.04 1.67 1.47 1pcpA17 ARG 81 HG3 0.02 -0.29 -0.32 -0.04 1.67 1.03 1pcpA17 ARG 81 HD2 0.06 -0.07 -0.03 -0.04 3.22 3.14 1pcpA17 ARG 81 HD3 0.02 0.03 0.07 -0.04 3.22 3.30 1pcpA17 ASN 82 H -0.05 0.90 0.18 -0.55 8.53 9.01 1pcpA17 ASN 82 HA -0.05 -0.06 0.36 -0.75 4.76 4.26 1pcpA17 ASN 82 HB2 -0.02 0.01 -0.19 -0.04 2.88 2.63 1pcpA17 ASN 82 HB3 -0.06 -0.10 0.04 -0.04 2.79 2.63 1pcpA17 ASN 82 HD21 -0.00 -0.05 0.03 -0.04 7.03 6.97 1pcpA17 ASN 82 HD22 -0.02 -0.09 0.08 -0.04 7.74 7.67 1pcpA17 CYS 83 H -0.11 0.07 0.07 -0.55 8.50 7.97 1pcpA17 CYS 83 HA -0.28 -0.05 0.43 -0.75 4.58 3.93 1pcpA17 CYS 83 HB2 -0.23 0.08 0.43 -0.04 2.97 3.21 1pcpA17 CYS 83 HB3 -0.43 0.16 -0.01 -0.04 2.97 2.65 1pcpA17 CYS 84 H -0.47 0.30 0.11 -0.55 8.50 7.89 1pcpA17 CYS 84 HA -0.28 0.04 0.37 -0.75 4.58 3.96 1pcpA17 CYS 84 HB2 -2.00 0.05 -0.14 -0.04 2.97 0.84 1pcpA17 CYS 84 HB3 -0.96 -0.08 -0.03 -0.04 2.97 1.86 1pcpA17 PHE 85 H -0.09 0.09 0.05 -0.55 8.34 7.83 1pcpA17 PHE 85 HA -0.07 0.41 0.68 -0.75 4.62 4.88 1pcpA17 PHE 85 HB2 -0.10 0.11 -0.18 -0.04 3.15 2.93 1pcpA17 PHE 85 HB3 -0.06 -0.08 0.15 -0.04 3.06 3.02 1pcpA17 PHE 85 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.12 1pcpA17 PHE 85 HE2 0.02 0.07 -0.28 -0.04 7.38 7.15 1pcpA17 PHE 85 HZ 0.25 0.06 -0.15 -0.04 7.32 7.44 1pcpA17 SER 86 H 0.21 0.74 0.11 -0.55 8.46 8.98 1pcpA17 SER 86 HA 0.04 0.14 1.00 -0.75 4.49 4.91 1pcpA17 SER 86 HB2 0.31 -0.05 -0.09 -0.04 3.95 4.08 1pcpA17 SER 86 HB3 0.28 0.11 0.12 -0.04 3.93 4.41 1pcpA17 ASP 87 H -0.42 0.20 0.01 -0.55 8.40 7.64 1pcpA17 ASP 87 HA -2.31 0.19 0.44 -0.75 4.63 2.20 1pcpA17 ASP 87 HB2 -4.14 0.04 0.02 -0.04 2.71 -1.40 1pcpA17 ASP 87 HB3 -1.37 -0.03 0.00 -0.04 2.70 1.26 1pcpA17 THR 88 H -0.30 -0.05 -0.37 -0.55 8.28 7.01 1pcpA17 THR 88 HA -0.19 0.04 0.26 -0.75 4.39 3.74 1pcpA17 THR 88 HB -0.10 -0.06 0.04 -0.04 4.32 4.15 1pcpA17 THR 88 HG23 -0.11 0.01 -0.17 -0.04 1.22 0.91 1pcpA17 ILE 89 H -0.20 0.07 -0.77 -0.55 8.25 6.80 1pcpA17 ILE 89 HA -0.04 0.24 0.92 -0.75 4.18 4.55 1pcpA17 ILE 89 HB -0.04 -0.06 -0.02 -0.04 1.89 1.72 1pcpA17 ILE 89 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 1pcpA17 ILE 89 HG13 -0.04 0.13 -0.15 -0.04 1.21 1.11 1pcpA17 ILE 89 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.71 1pcpA17 ILE 89 HD13 -0.07 -0.03 -0.10 -0.04 0.88 0.64 1pcpA17 PRO 90 HA 0.70 0.00 0.57 -0.51 4.44 5.21 1pcpA17 PRO 90 HB2 0.18 0.00 -0.01 -0.04 2.28 2.41 1pcpA17 PRO 90 HB3 0.27 -0.00 0.07 -0.04 2.02 2.32 1pcpA17 PRO 90 HG2 0.06 0.00 0.09 -0.04 2.03 2.14 1pcpA17 PRO 90 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 1pcpA17 PRO 90 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 1pcpA17 PRO 90 HD3 -0.04 0.44 0.16 -0.04 3.65 4.17 1pcpA17 GLU 91 H 0.27 0.08 0.21 -0.55 8.60 8.63 1pcpA17 GLU 91 HA 0.02 -0.02 0.32 -0.75 4.29 3.86 1pcpA17 GLU 91 HB2 0.03 -0.06 0.16 -0.04 2.09 2.17 1pcpA17 GLU 91 HB3 0.07 -0.01 -0.31 -0.04 1.99 1.70 1pcpA17 GLU 91 HG2 0.07 0.01 -0.23 -0.04 2.34 2.15 1pcpA17 GLU 91 HG3 0.03 -0.10 0.14 -0.04 2.34 2.37 1pcpA17 VAL 92 H 0.17 0.13 0.13 -0.55 8.24 8.11 1pcpA17 VAL 92 HA 0.02 0.16 0.53 -0.75 4.13 4.08 1pcpA17 VAL 92 HB 0.05 -0.02 0.02 -0.04 2.12 2.14 1pcpA17 VAL 92 HG13 0.08 0.05 -0.63 -0.04 0.97 0.43 1pcpA17 VAL 92 HG23 0.20 0.05 -0.28 -0.04 0.95 0.87 1pcpA17 PRO 93 HA -0.05 0.07 0.51 -0.51 4.44 4.47 1pcpA17 PRO 93 HB2 0.13 -0.11 -0.03 -0.04 2.28 2.23 1pcpA17 PRO 93 HB3 0.04 0.14 0.05 -0.04 2.02 2.21 1pcpA17 PRO 93 HG2 0.08 -0.09 -0.00 -0.04 2.03 1.97 1pcpA17 PRO 93 HG3 0.05 0.14 -0.04 -0.04 2.03 2.14 1pcpA17 PRO 93 HD2 0.06 0.09 0.07 -0.04 3.68 3.85 1pcpA17 PRO 93 HD3 0.03 0.19 0.12 -0.04 3.65 3.94 1pcpA17 TRP 94 H -0.06 0.22 0.18 -0.55 7.97 7.76 1pcpA17 TRP 94 HA -0.06 0.27 0.28 -0.75 4.62 4.36 1pcpA17 TRP 94 HB2 -0.49 0.03 -0.01 -0.04 3.23 2.73 1pcpA17 TRP 94 HB3 -0.78 -0.18 -0.28 -0.04 3.23 1.95 1pcpA17 TRP 94 HD1 -0.09 -0.01 -0.37 -0.04 7.22 6.71 1pcpA17 TRP 94 HE1 -0.06 -0.06 0.17 -0.04 10.20 10.21 1pcpA17 TRP 94 HE3 -0.35 -0.01 -0.07 -0.04 7.59 7.11 1pcpA17 TRP 94 HZ2 -0.03 -0.04 0.05 -0.04 7.44 7.38 1pcpA17 TRP 94 HZ3 0.04 0.01 -0.03 -0.04 7.13 7.12 1pcpA17 TRP 94 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 1pcpA17 CYS 95 H -0.00 0.11 -0.17 -0.55 8.50 7.90 1pcpA17 CYS 95 HA -0.15 0.58 0.79 -0.75 4.58 5.05 1pcpA17 CYS 95 HB2 -0.07 0.10 -0.10 -0.04 2.97 2.85 1pcpA17 CYS 95 HB3 -0.11 0.01 -0.22 -0.04 2.97 2.61 1pcpA17 PHE 96 H -0.62 0.31 -0.06 -0.55 8.34 7.42 1pcpA17 PHE 96 HA 0.02 -0.01 0.90 -0.75 4.62 4.77 1pcpA17 PHE 96 HB2 0.11 -0.07 0.20 -0.04 3.15 3.35 1pcpA17 PHE 96 HB3 0.06 0.08 -0.03 -0.04 3.06 3.13 1pcpA17 PHE 96 HD2 0.04 0.33 -0.22 -0.04 7.28 7.39 1pcpA17 PHE 96 HE2 0.00 -0.10 -0.06 -0.04 7.38 7.17 1pcpA17 PHE 96 HZ 0.01 -0.14 -0.15 -0.04 7.32 7.01 1pcpA17 PHE 97 H 0.57 0.07 0.13 -0.55 8.34 8.56 1pcpA17 PHE 97 HA 0.02 0.13 0.88 -0.75 4.62 4.90 1pcpA17 PHE 97 HB2 0.09 0.02 -0.01 -0.04 3.15 3.22 1pcpA17 PHE 97 HB3 0.06 0.16 0.04 -0.04 3.06 3.27 1pcpA17 PHE 97 HD2 0.06 -0.12 -0.09 -0.04 7.28 7.09 1pcpA17 PHE 97 HE2 0.03 0.21 -0.29 -0.04 7.38 7.29 1pcpA17 PHE 97 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 1pcpA17 PRO 98 HA 0.18 0.12 0.59 -0.51 4.44 4.81 1pcpA17 PRO 98 HB2 0.08 0.00 0.00 -0.04 2.28 2.32 1pcpA17 PRO 98 HB3 0.06 -0.03 0.05 -0.04 2.02 2.06 1pcpA17 PRO 98 HG2 0.10 0.08 0.08 -0.04 2.03 2.25 1pcpA17 PRO 98 HG3 0.05 0.02 0.07 -0.04 2.03 2.14 1pcpA17 PRO 98 HD2 0.28 0.16 0.19 -0.04 3.68 4.27 1pcpA17 PRO 98 HD3 0.07 0.07 0.24 -0.04 3.65 3.99 1pcpA17 MET 99 H 0.12 0.36 0.32 -0.55 8.47 8.73 1pcpA17 MET 99 HA 0.07 0.14 0.41 -0.75 4.52 4.38 1pcpA17 MET 99 HB2 0.02 -0.04 0.00 -0.04 2.15 2.09 1pcpA17 MET 99 HB3 0.04 0.14 0.19 -0.04 2.03 2.35 1pcpA17 MET 99 HG2 0.06 0.20 0.27 -0.04 2.63 3.12 1pcpA17 MET 99 HG3 0.02 -0.26 -0.04 -0.04 2.56 2.24 1pcpA17 MET 99 HE3 0.03 -0.11 -0.36 -0.04 2.10 1.62 1pcpA17 SER 100 H 0.05 0.04 -0.06 -0.55 8.46 7.94 1pcpA17 SER 100 HA 0.03 -0.06 0.31 -0.75 4.49 4.02 1pcpA17 SER 100 HB2 0.02 0.01 0.23 -0.04 3.95 4.17 1pcpA17 SER 100 HB3 0.03 -0.05 0.01 -0.04 3.93 3.88 1pcpA17 VAL 101 H 0.01 -0.01 -0.07 -0.55 8.24 7.62 1pcpA17 VAL 101 HA -0.01 0.31 0.81 -0.75 4.13 4.49 1pcpA17 VAL 101 HB -0.04 -0.19 0.09 -0.04 2.12 1.94 1pcpA17 VAL 101 HG13 -0.02 0.14 -0.11 -0.04 0.97 0.93 1pcpA17 VAL 101 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.89 1pcpA17 GLU 102 H -0.03 0.11 0.10 -0.55 8.60 8.23 1pcpA17 GLU 102 HA -0.02 -0.02 0.34 -0.75 4.29 3.83 1pcpA17 GLU 102 HB2 0.00 0.03 -0.31 -0.04 2.09 1.77 1pcpA17 GLU 102 HB3 0.00 0.14 0.27 -0.04 1.99 2.36 1pcpA17 GLU 102 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 1pcpA17 GLU 102 HG3 0.01 -0.01 0.02 -0.04 2.34 2.33 1pcpA17 ASP 103 H -0.04 0.13 -0.55 -0.55 8.40 7.39 1pcpA17 ASP 103 HA 0.01 0.15 0.34 -0.75 4.63 4.37 1pcpA17 ASP 103 HB2 -0.06 -0.02 -0.06 -0.04 2.71 2.53 1pcpA17 ASP 103 HB3 -0.04 0.05 -0.00 -0.04 2.70 2.67 1pcpA17 CYS 104 H -0.13 -0.16 -0.59 -0.55 8.50 7.07 1pcpA17 CYS 104 HA -0.32 0.10 0.16 -0.75 4.58 3.77 1pcpA17 CYS 104 HB2 -0.19 -0.10 -0.36 -0.04 2.97 2.28 1pcpA17 CYS 104 HB3 -0.20 0.12 -0.50 -0.04 2.97 2.34 1pcpA17 HIS 105 H -0.11 0.13 -0.46 -0.55 8.41 7.42 1pcpA17 HIS 105 HA -0.01 0.05 0.25 -0.75 4.63 4.16 1pcpA17 HIS 105 HB2 0.07 -0.14 0.16 -0.04 3.26 3.31 1pcpA17 HIS 105 HB3 0.01 0.04 -0.03 -0.04 3.20 3.18 1pcpA17 HIS 105 HD2 -0.01 -0.10 -0.02 -0.04 6.97 6.80 1pcpA17 HIS 105 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.59 1pcpA17 TYR 106 H 0.37 0.13 0.09 -0.55 8.29 8.33 1pcpA17 TYR 106 HA 0.20 0.24 0.67 -0.75 4.56 4.92 1pcpA17 TYR 106 HB2 0.06 -0.01 0.08 -0.04 3.06 3.15 1pcpA17 TYR 106 HB3 0.28 0.08 0.09 -0.04 2.98 3.39 1pcpA17 TYR 106 HD2 0.23 -0.04 -0.12 -0.04 7.15 7.18 1pcpA17 TYR 106 HE2 0.10 0.04 -0.02 -0.04 6.85 6.93