============================================================================= 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 -21.962 -4.596 11.908 -99.200 -91.000 PHE 30 1.000 -10.913 -3.234 17.004 -99.200 -91.000 PHE 36 1.000 -15.496 0.807 16.548 -99.200 -91.000 TRP 45 1.040 -16.501 6.111 13.468 -99.200 -91.000 TRP6 45 1.020 -18.330 5.973 14.934 -99.200 -91.000 PHE 47 1.000 -9.803 2.113 10.548 -99.200 -91.000 TYR 70 0.840 22.429 -0.425 2.473 -99.200 -91.000 PHE 85 1.000 12.131 -1.558 -0.097 -99.200 -91.000 TRP 94 1.040 10.388 3.910 -0.181 -99.200 -91.000 TRP6 94 1.020 11.159 3.393 -2.337 -99.200 -91.000 PHE 96 1.000 9.228 0.973 7.695 -99.200 -91.000 PHE 97 1.000 16.555 1.449 12.650 -99.200 -91.000 HIS 105 0.900 -5.977 4.586 22.513 -99.200 -91.000 TYR 106 0.840 -6.373 -3.006 19.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pcpA12 GLU 1 H -0.06 0.00 0.09 -0.55 8.60 8.09 1pcpA12 GLU 1 HA -0.01 -0.04 0.15 -0.75 4.29 3.64 1pcpA12 GLU 1 HB2 -0.02 -0.09 0.03 -0.04 2.09 1.97 1pcpA12 GLU 1 HB3 0.01 0.08 0.06 -0.04 1.99 2.10 1pcpA12 GLU 1 HG2 0.00 -0.01 0.06 -0.04 2.34 2.36 1pcpA12 GLU 1 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 1pcpA12 LYS 2 H -0.14 0.06 0.11 -0.55 8.42 7.89 1pcpA12 LYS 2 HA 0.02 0.39 0.90 -0.75 4.32 4.87 1pcpA12 LYS 2 HB2 -0.73 -0.08 -0.06 -0.04 1.87 0.96 1pcpA12 LYS 2 HB3 -0.59 0.01 0.12 -0.04 1.79 1.30 1pcpA12 LYS 2 HG2 -0.24 0.11 -0.09 -0.04 1.46 1.20 1pcpA12 LYS 2 HG3 -0.32 -0.06 0.04 -0.04 1.46 1.08 1pcpA12 LYS 2 HD2 -0.61 -0.02 -0.01 -0.04 1.69 1.01 1pcpA12 LYS 2 HD3 -1.65 -0.03 -0.02 -0.04 1.68 -0.06 1pcpA12 LYS 2 HE2 -0.77 -0.01 -0.01 -0.04 2.99 2.16 1pcpA12 LYS 2 HE3 -0.17 0.03 -0.04 -0.04 2.99 2.77 1pcpA12 PRO 3 HA 0.10 0.14 0.52 -0.51 4.44 4.69 1pcpA12 PRO 3 HB2 0.15 -0.04 -0.03 -0.04 2.28 2.32 1pcpA12 PRO 3 HB3 0.13 0.09 0.03 -0.04 2.02 2.24 1pcpA12 PRO 3 HG2 0.31 -0.05 0.03 -0.04 2.03 2.27 1pcpA12 PRO 3 HG3 0.25 0.17 -0.10 -0.04 2.03 2.30 1pcpA12 PRO 3 HD2 0.29 0.03 0.21 -0.04 3.68 4.18 1pcpA12 PRO 3 HD3 0.25 0.29 0.24 -0.04 3.65 4.38 1pcpA12 ALA 4 H 0.32 0.32 0.10 -0.55 8.40 8.60 1pcpA12 ALA 4 HA 0.37 0.13 0.26 -0.75 4.34 4.35 1pcpA12 ALA 4 HB3 0.06 0.01 -0.13 -0.04 1.41 1.31 1pcpA12 ALA 5 H -0.14 -0.00 0.16 -0.55 8.40 7.87 1pcpA12 ALA 5 HA -0.61 0.30 0.82 -0.75 4.34 4.09 1pcpA12 ALA 5 HB3 -0.52 0.01 -0.31 -0.04 1.41 0.55 1pcpA12 CYS 6 H -0.09 0.03 0.14 -0.55 8.50 8.04 1pcpA12 CYS 6 HA -0.08 0.08 0.47 -0.75 4.58 4.30 1pcpA12 CYS 6 HB2 -0.01 0.04 0.00 -0.04 2.97 2.96 1pcpA12 CYS 6 HB3 -0.03 0.20 0.05 -0.04 2.97 3.16 1pcpA12 ARG 7 H -0.05 -0.10 -0.81 -0.55 8.46 6.95 1pcpA12 ARG 7 HA -0.03 0.34 0.75 -0.75 4.34 4.64 1pcpA12 ARG 7 HB2 0.05 0.03 -0.12 -0.04 1.90 1.82 1pcpA12 ARG 7 HB3 0.02 -0.19 0.04 -0.04 1.80 1.62 1pcpA12 ARG 7 HG2 0.01 0.14 -0.28 -0.04 1.67 1.51 1pcpA12 ARG 7 HG3 0.00 -0.26 -0.59 -0.04 1.67 0.79 1pcpA12 ARG 7 HD2 0.05 -0.12 -0.21 -0.04 3.22 2.91 1pcpA12 ARG 7 HD3 0.05 0.05 -0.14 -0.04 3.22 3.14 1pcpA12 CYS 8 H -0.03 0.08 -0.31 -0.55 8.50 7.70 1pcpA12 CYS 8 HA 0.26 0.25 0.55 -0.75 4.58 4.88 1pcpA12 CYS 8 HB2 0.13 0.04 -0.03 -0.04 2.97 3.07 1pcpA12 CYS 8 HB3 0.51 -0.02 -0.04 -0.04 2.97 3.37 1pcpA12 SER 9 H -0.09 0.59 0.34 -0.55 8.46 8.76 1pcpA12 SER 9 HA -0.02 0.19 0.81 -0.75 4.49 4.71 1pcpA12 SER 9 HB2 -0.33 0.06 0.20 -0.04 3.95 3.84 1pcpA12 SER 9 HB3 -0.24 0.14 0.35 -0.04 3.93 4.13 1pcpA12 ARG 10 H -0.11 0.16 0.18 -0.55 8.46 8.15 1pcpA12 ARG 10 HA -0.07 0.21 0.58 -0.75 4.34 4.31 1pcpA12 ARG 10 HB2 -0.09 -0.15 0.06 -0.04 1.90 1.68 1pcpA12 ARG 10 HB3 -0.06 0.07 0.07 -0.04 1.80 1.84 1pcpA12 ARG 10 HG2 -0.04 0.00 0.03 -0.04 1.67 1.62 1pcpA12 ARG 10 HG3 -0.05 0.08 0.11 -0.04 1.67 1.77 1pcpA12 ARG 10 HD2 -0.05 0.04 -0.03 -0.04 3.22 3.14 1pcpA12 ARG 10 HD3 -0.08 -0.06 -0.11 -0.04 3.22 2.93 1pcpA12 GLN 11 H -0.05 -0.09 -1.18 -0.55 8.47 6.60 1pcpA12 GLN 11 HA -0.07 0.09 0.12 -0.75 4.36 3.74 1pcpA12 GLN 11 HB2 -0.16 -0.03 -0.08 -0.04 2.15 1.84 1pcpA12 GLN 11 HB3 -0.08 -0.23 -0.61 -0.04 2.02 1.06 1pcpA12 GLN 11 HG2 -0.05 0.06 -0.43 -0.04 2.40 1.93 1pcpA12 GLN 11 HG3 -0.15 0.25 -0.19 -0.04 2.39 2.26 1pcpA12 GLN 11 HE21 -0.50 -0.05 0.04 -0.04 6.97 6.42 1pcpA12 GLN 11 HE22 0.09 -0.04 0.01 -0.04 7.69 7.71 1pcpA12 ASP 12 H -0.12 0.08 -0.02 -0.55 8.40 7.79 1pcpA12 ASP 12 HA -0.06 0.17 0.51 -0.75 4.63 4.49 1pcpA12 ASP 12 HB2 -0.08 -0.04 0.00 -0.04 2.71 2.55 1pcpA12 ASP 12 HB3 -0.10 -0.04 -0.08 -0.04 2.70 2.44 1pcpA12 PRO 13 HA -0.02 0.07 0.44 -0.51 4.44 4.42 1pcpA12 PRO 13 HB2 -0.02 -0.00 0.16 -0.04 2.28 2.38 1pcpA12 PRO 13 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1pcpA12 PRO 13 HG2 -0.02 0.02 0.11 -0.04 2.03 2.09 1pcpA12 PRO 13 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 1pcpA12 PRO 13 HD2 -0.04 0.08 0.09 -0.04 3.68 3.77 1pcpA12 PRO 13 HD3 -0.04 0.18 0.18 -0.04 3.65 3.93 1pcpA12 LYS 14 H -0.04 0.37 0.10 -0.55 8.42 8.31 1pcpA12 LYS 14 HA -0.00 -0.09 0.39 -0.75 4.32 3.86 1pcpA12 LYS 14 HB2 -0.00 -0.01 -0.29 -0.04 1.87 1.53 1pcpA12 LYS 14 HB3 -0.01 0.12 0.47 -0.04 1.79 2.32 1pcpA12 LYS 14 HG2 0.01 -0.12 0.03 -0.04 1.46 1.34 1pcpA12 LYS 14 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1pcpA12 LYS 14 HD2 -0.01 0.02 -0.11 -0.04 1.69 1.55 1pcpA12 LYS 14 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1pcpA12 LYS 14 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.90 1pcpA12 LYS 14 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1pcpA12 ASN 15 H -0.06 0.09 0.18 -0.55 8.53 8.20 1pcpA12 ASN 15 HA -0.06 0.22 0.85 -0.75 4.76 5.01 1pcpA12 ASN 15 HB2 -0.22 -0.01 -0.01 -0.04 2.88 2.60 1pcpA12 ASN 15 HB3 -0.16 0.09 0.06 -0.04 2.79 2.74 1pcpA12 ASN 15 HD21 -0.09 -0.03 -0.03 -0.04 7.03 6.83 1pcpA12 ASN 15 HD22 -0.13 0.06 -0.03 -0.04 7.74 7.60 1pcpA12 ARG 16 H -0.01 -0.12 0.12 -0.55 8.46 7.90 1pcpA12 ARG 16 HA 0.02 0.00 0.36 -0.75 4.34 3.97 1pcpA12 ARG 16 HB2 -0.01 0.17 0.05 -0.04 1.90 2.07 1pcpA12 ARG 16 HB3 0.00 -0.10 0.18 -0.04 1.80 1.83 1pcpA12 ARG 16 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.59 1pcpA12 ARG 16 HG3 -0.00 -0.06 -0.11 -0.04 1.67 1.45 1pcpA12 ARG 16 HD2 -0.01 0.05 -0.22 -0.04 3.22 2.99 1pcpA12 ARG 16 HD3 -0.02 0.11 -0.58 -0.04 3.22 2.69 1pcpA12 VAL 17 H 0.01 0.00 0.14 -0.55 8.24 7.84 1pcpA12 VAL 17 HA 0.02 -0.07 0.45 -0.75 4.13 3.78 1pcpA12 VAL 17 HB 0.03 0.15 0.16 -0.04 2.12 2.42 1pcpA12 VAL 17 HG13 0.03 -0.02 0.01 -0.04 0.97 0.94 1pcpA12 VAL 17 HG23 -0.01 0.06 -0.11 -0.04 0.95 0.85 1pcpA12 ASN 18 H 0.02 0.17 0.18 -0.55 8.53 8.35 1pcpA12 ASN 18 HA 0.04 0.48 1.11 -0.75 4.76 5.64 1pcpA12 ASN 18 HB2 -0.03 -0.05 -0.08 -0.04 2.88 2.67 1pcpA12 ASN 18 HB3 -0.02 -0.03 0.06 -0.04 2.79 2.76 1pcpA12 ASN 18 HD21 -0.13 0.01 -0.06 -0.04 7.03 6.80 1pcpA12 ASN 18 HD22 -0.23 -0.12 -0.06 -0.04 7.74 7.29 1pcpA12 CYS 19 H -0.00 0.69 -0.28 -0.55 8.50 8.36 1pcpA12 CYS 19 HA 0.03 0.20 0.87 -0.75 4.58 4.92 1pcpA12 CYS 19 HB2 0.07 -0.02 -0.26 -0.04 2.97 2.72 1pcpA12 CYS 19 HB3 0.06 0.11 -0.07 -0.04 2.97 3.03 1pcpA12 GLY 20 H -0.00 0.23 -0.20 -0.55 8.43 7.92 1pcpA12 GLY 20 HA2 0.08 0.13 0.36 -0.51 4.01 4.07 1pcpA12 GLY 20 HA3 -0.14 -0.07 0.41 -0.51 4.01 3.70 1pcpA12 PHE 21 H -0.44 0.19 0.18 -0.55 8.34 7.72 1pcpA12 PHE 21 HA -0.07 0.16 0.47 -0.75 4.62 4.43 1pcpA12 PHE 21 HB2 -0.04 0.10 0.02 -0.04 3.15 3.19 1pcpA12 PHE 21 HB3 -0.03 0.19 -0.21 -0.04 3.06 2.97 1pcpA12 PHE 21 HD2 -0.02 0.13 -0.54 -0.04 7.28 6.81 1pcpA12 PHE 21 HE2 0.00 0.11 -0.41 -0.04 7.38 7.04 1pcpA12 PHE 21 HZ 0.01 -0.04 -0.12 -0.04 7.32 7.13 1pcpA12 PRO 22 HA -0.16 0.01 0.63 -0.51 4.44 4.41 1pcpA12 PRO 22 HB2 -0.02 0.06 0.10 -0.04 2.28 2.38 1pcpA12 PRO 22 HB3 -0.10 0.04 0.10 -0.04 2.02 2.03 1pcpA12 PRO 22 HG2 0.03 0.06 0.14 -0.04 2.03 2.22 1pcpA12 PRO 22 HG3 -0.02 0.06 0.09 -0.04 2.03 2.13 1pcpA12 PRO 22 HD2 0.17 0.14 0.17 -0.04 3.68 4.12 1pcpA12 PRO 22 HD3 0.05 0.15 0.19 -0.04 3.65 4.00 1pcpA12 GLY 23 H -0.13 0.11 0.32 -0.55 8.43 8.19 1pcpA12 GLY 23 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 1pcpA12 GLY 23 HA3 0.16 0.21 0.85 -0.51 4.01 4.71 1pcpA12 ILE 24 H -0.44 0.19 0.13 -0.55 8.25 7.58 1pcpA12 ILE 24 HA -0.40 0.10 0.31 -0.75 4.18 3.43 1pcpA12 ILE 24 HB -1.60 0.15 0.17 -0.04 1.89 0.56 1pcpA12 ILE 24 HG12 -0.20 -0.24 -0.06 -0.04 1.49 0.95 1pcpA12 ILE 24 HG13 -0.42 0.05 -0.03 -0.04 1.21 0.77 1pcpA12 ILE 24 HG23 -0.05 -0.04 -0.01 -0.04 0.93 0.79 1pcpA12 ILE 24 HD13 -0.33 0.04 -0.08 -0.04 0.88 0.47 1pcpA12 THR 25 H -0.04 0.05 0.01 -0.55 8.28 7.74 1pcpA12 THR 25 HA -0.04 0.29 0.81 -0.75 4.39 4.70 1pcpA12 THR 25 HB -0.01 0.06 0.17 -0.04 4.32 4.50 1pcpA12 THR 25 HG23 0.08 0.10 -0.21 -0.04 1.22 1.14 1pcpA12 SER 26 H -0.16 0.18 -0.20 -0.55 8.46 7.74 1pcpA12 SER 26 HA -0.60 0.10 0.31 -0.75 4.49 3.55 1pcpA12 SER 26 HB2 -0.54 0.04 0.04 -0.04 3.95 3.45 1pcpA12 SER 26 HB3 -1.21 0.03 -0.19 -0.04 3.93 2.52 1pcpA12 ASP 27 H -0.07 0.81 0.45 -0.55 8.40 9.04 1pcpA12 ASP 27 HA 0.13 0.09 0.31 -0.75 4.63 4.41 1pcpA12 ASP 27 HB2 0.02 0.08 0.17 -0.04 2.71 2.93 1pcpA12 ASP 27 HB3 0.02 -0.11 0.14 -0.04 2.70 2.71 1pcpA12 GLN 28 H 0.04 0.14 -0.19 -0.55 8.47 7.91 1pcpA12 GLN 28 HA 0.08 0.11 0.24 -0.75 4.36 4.04 1pcpA12 GLN 28 HB2 0.17 -0.20 -0.05 -0.04 2.15 2.03 1pcpA12 GLN 28 HB3 0.26 0.10 -0.01 -0.04 2.02 2.33 1pcpA12 GLN 28 HG2 0.09 0.06 0.01 -0.04 2.40 2.52 1pcpA12 GLN 28 HG3 0.10 -0.04 0.02 -0.04 2.39 2.43 1pcpA12 GLN 28 HE21 0.10 -0.02 -0.01 -0.04 6.97 7.00 1pcpA12 GLN 28 HE22 0.10 0.05 -0.03 -0.04 7.69 7.77 1pcpA12 CYS 29 H -0.05 0.14 -1.14 -0.55 8.50 6.90 1pcpA12 CYS 29 HA -0.01 0.13 0.72 -0.75 4.58 4.67 1pcpA12 CYS 29 HB2 -0.09 -0.34 0.03 -0.04 2.97 2.53 1pcpA12 CYS 29 HB3 -0.31 0.07 -0.03 -0.04 2.97 2.65 1pcpA12 PHE 30 H 0.01 0.67 0.31 -0.55 8.34 8.77 1pcpA12 PHE 30 HA 0.08 0.45 0.73 -0.75 4.62 5.13 1pcpA12 PHE 30 HB2 -0.01 -0.08 -0.00 -0.04 3.15 3.01 1pcpA12 PHE 30 HB3 -0.02 -0.06 0.11 -0.04 3.06 3.05 1pcpA12 PHE 30 HD2 0.06 0.10 0.02 -0.04 7.28 7.41 1pcpA12 PHE 30 HE2 0.17 -0.05 0.10 -0.04 7.38 7.55 1pcpA12 PHE 30 HZ 0.28 0.22 0.17 -0.04 7.32 7.95 1pcpA12 THR 31 H 0.11 0.11 -0.64 -0.55 8.28 7.31 1pcpA12 THR 31 HA 0.08 0.27 0.89 -0.75 4.39 4.87 1pcpA12 THR 31 HB 0.07 -0.03 -0.14 -0.04 4.32 4.18 1pcpA12 THR 31 HG23 0.04 -0.01 0.01 -0.04 1.22 1.22 1pcpA12 SER 32 H 0.09 0.18 -0.18 -0.55 8.46 8.00 1pcpA12 SER 32 HA 0.06 0.17 0.83 -0.75 4.49 4.79 1pcpA12 SER 32 HB2 0.07 -0.05 0.19 -0.04 3.95 4.11 1pcpA12 SER 32 HB3 0.08 0.06 0.15 -0.04 3.93 4.17 1pcpA12 GLY 33 H 0.10 0.10 -0.37 -0.55 8.43 7.71 1pcpA12 GLY 33 HA2 0.10 0.02 0.22 -0.51 4.01 3.85 1pcpA12 GLY 33 HA3 0.08 0.09 0.56 -0.51 4.01 4.23 1pcpA12 CYS 34 H 0.10 0.23 0.09 -0.55 8.50 8.37 1pcpA12 CYS 34 HA 0.11 0.16 1.05 -0.75 4.58 5.15 1pcpA12 CYS 34 HB2 0.00 -0.09 0.23 -0.04 2.97 3.07 1pcpA12 CYS 34 HB3 0.01 0.07 0.28 -0.04 2.97 3.29 1pcpA12 CYS 35 H 0.12 0.81 0.35 -0.55 8.50 9.23 1pcpA12 CYS 35 HA 0.39 0.13 0.79 -0.75 4.58 5.14 1pcpA12 CYS 35 HB2 0.48 0.08 -0.17 -0.04 2.97 3.31 1pcpA12 CYS 35 HB3 0.34 -0.06 -0.02 -0.04 2.97 3.18 1pcpA12 PHE 36 H 0.16 0.16 0.06 -0.55 8.34 8.16 1pcpA12 PHE 36 HA -0.54 0.29 0.59 -0.75 4.62 4.21 1pcpA12 PHE 36 HB2 -0.96 0.07 -0.25 -0.04 3.15 1.96 1pcpA12 PHE 36 HB3 -1.02 -0.04 0.11 -0.04 3.06 2.07 1pcpA12 PHE 36 HD2 -0.15 0.02 -0.19 -0.04 7.28 6.91 1pcpA12 PHE 36 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.20 1pcpA12 PHE 36 HZ 0.25 0.08 -0.08 -0.04 7.32 7.54 1pcpA12 ASP 37 H -0.64 0.88 0.18 -0.55 8.40 8.28 1pcpA12 ASP 37 HA 0.10 0.17 0.99 -0.75 4.63 5.14 1pcpA12 ASP 37 HB2 0.27 0.03 -0.08 -0.04 2.71 2.89 1pcpA12 ASP 37 HB3 0.37 0.09 0.24 -0.04 2.70 3.35 1pcpA12 SER 38 H -0.13 0.22 -0.06 -0.55 8.46 7.94 1pcpA12 SER 38 HA -1.43 0.19 0.64 -0.75 4.49 3.13 1pcpA12 SER 38 HB2 -0.71 0.05 0.11 -0.04 3.95 3.36 1pcpA12 SER 38 HB3 -3.14 0.04 0.10 -0.04 3.93 0.90 1pcpA12 GLN 39 H -0.17 0.33 -0.74 -0.55 8.47 7.35 1pcpA12 GLN 39 HA -0.16 0.12 0.51 -0.75 4.36 4.08 1pcpA12 GLN 39 HB2 -0.02 0.07 0.00 -0.04 2.15 2.17 1pcpA12 GLN 39 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1pcpA12 GLN 39 HG2 -0.03 -0.02 -0.06 -0.04 2.40 2.25 1pcpA12 GLN 39 HG3 -0.01 -0.02 -0.02 -0.04 2.39 2.30 1pcpA12 GLN 39 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1pcpA12 GLN 39 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1pcpA12 VAL 40 H -0.17 0.17 -0.29 -0.55 8.24 7.40 1pcpA12 VAL 40 HA -0.01 0.27 0.83 -0.75 4.13 4.47 1pcpA12 VAL 40 HB 0.09 0.03 0.02 -0.04 2.12 2.21 1pcpA12 VAL 40 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.86 1pcpA12 VAL 40 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 1pcpA12 PRO 41 HA 0.68 0.13 0.48 -0.51 4.44 5.22 1pcpA12 PRO 41 HB2 0.16 0.02 0.10 -0.04 2.28 2.52 1pcpA12 PRO 41 HB3 0.19 0.03 0.08 -0.04 2.02 2.28 1pcpA12 PRO 41 HG2 0.06 0.03 -0.00 -0.04 2.03 2.07 1pcpA12 PRO 41 HG3 0.01 0.06 0.02 -0.04 2.03 2.08 1pcpA12 PRO 41 HD2 0.04 0.10 0.14 -0.04 3.68 3.91 1pcpA12 PRO 41 HD3 -0.04 0.26 -0.01 -0.04 3.65 3.82 1pcpA12 GLY 42 H 0.16 -0.03 -0.80 -0.55 8.43 7.22 1pcpA12 GLY 42 HA2 0.08 0.19 0.79 -0.51 4.01 4.56 1pcpA12 GLY 42 HA3 0.07 -0.01 0.22 -0.51 4.01 3.79 1pcpA12 VAL 43 H 0.24 0.43 -0.12 -0.55 8.24 8.24 1pcpA12 VAL 43 HA 0.05 0.17 0.75 -0.75 4.13 4.35 1pcpA12 VAL 43 HB 0.09 -0.01 0.13 -0.04 2.12 2.28 1pcpA12 VAL 43 HG13 0.06 -0.06 -0.36 -0.04 0.97 0.57 1pcpA12 VAL 43 HG23 0.19 0.08 -0.10 -0.04 0.95 1.08 1pcpA12 PRO 44 HA -0.23 -0.03 0.52 -0.51 4.44 4.19 1pcpA12 PRO 44 HB2 0.03 0.22 -0.15 -0.04 2.28 2.34 1pcpA12 PRO 44 HB3 -0.07 -0.06 -0.07 -0.04 2.02 1.78 1pcpA12 PRO 44 HG2 0.11 0.37 -0.26 -0.04 2.03 2.20 1pcpA12 PRO 44 HG3 0.02 -0.10 -0.20 -0.04 2.03 1.71 1pcpA12 PRO 44 HD2 0.10 0.04 0.17 -0.04 3.68 3.95 1pcpA12 PRO 44 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 1pcpA12 TRP 45 H -0.47 0.08 0.17 -0.55 7.97 7.20 1pcpA12 TRP 45 HA -0.33 0.46 0.43 -0.75 4.62 4.42 1pcpA12 TRP 45 HB2 -0.97 -0.05 -0.04 -0.04 3.23 2.12 1pcpA12 TRP 45 HB3 -0.81 -0.18 -0.55 -0.04 3.23 1.65 1pcpA12 TRP 45 HD1 -0.12 0.07 -0.20 -0.04 7.22 6.93 1pcpA12 TRP 45 HE1 -0.06 0.08 0.14 -0.04 10.20 10.32 1pcpA12 TRP 45 HE3 -0.41 -0.08 -0.03 -0.04 7.59 7.04 1pcpA12 TRP 45 HZ2 -0.04 0.02 0.02 -0.04 7.44 7.41 1pcpA12 TRP 45 HZ3 0.04 -0.01 0.00 -0.04 7.13 7.12 1pcpA12 TRP 45 HH2 -0.01 0.00 0.01 -0.04 7.19 7.16 1pcpA12 CYS 46 H -0.38 0.00 -0.03 -0.55 8.50 7.55 1pcpA12 CYS 46 HA -0.51 0.44 0.82 -0.75 4.58 4.56 1pcpA12 CYS 46 HB2 -0.30 -0.12 0.10 -0.04 2.97 2.61 1pcpA12 CYS 46 HB3 -0.19 0.11 -0.31 -0.04 2.97 2.54 1pcpA12 PHE 47 H -0.59 0.32 0.06 -0.55 8.34 7.58 1pcpA12 PHE 47 HA -0.02 -0.09 0.58 -0.75 4.62 4.33 1pcpA12 PHE 47 HB2 -0.00 -0.11 0.16 -0.04 3.15 3.16 1pcpA12 PHE 47 HB3 -0.02 0.34 -0.15 -0.04 3.06 3.19 1pcpA12 PHE 47 HD2 0.02 0.13 -0.42 -0.04 7.28 6.97 1pcpA12 PHE 47 HE2 0.04 -0.07 0.01 -0.04 7.38 7.32 1pcpA12 PHE 47 HZ 0.03 0.16 0.08 -0.04 7.32 7.55 1pcpA12 LYS 48 H 0.26 0.30 0.14 -0.55 8.42 8.55 1pcpA12 LYS 48 HA 0.23 0.15 1.06 -0.75 4.32 5.00 1pcpA12 LYS 48 HB2 0.07 0.14 0.07 -0.04 1.87 2.12 1pcpA12 LYS 48 HB3 0.10 0.03 0.06 -0.04 1.79 1.94 1pcpA12 LYS 48 HG2 0.05 0.06 0.05 -0.04 1.46 1.58 1pcpA12 LYS 48 HG3 0.05 0.00 -0.02 -0.04 1.46 1.45 1pcpA12 LYS 48 HD2 0.13 -0.05 -0.56 -0.04 1.69 1.16 1pcpA12 LYS 48 HD3 0.12 0.02 -0.17 -0.04 1.68 1.61 1pcpA12 LYS 48 HE2 0.04 0.01 -0.08 -0.04 2.99 2.92 1pcpA12 LYS 48 HE3 0.05 0.04 -0.13 -0.04 2.99 2.92 1pcpA12 PRO 49 HA 0.03 0.39 0.59 -0.51 4.44 4.95 1pcpA12 PRO 49 HB2 0.06 -0.04 -0.02 -0.04 2.28 2.24 1pcpA12 PRO 49 HB3 0.12 -0.05 0.01 -0.04 2.02 2.07 1pcpA12 PRO 49 HG2 0.09 0.04 0.02 -0.04 2.03 2.13 1pcpA12 PRO 49 HG3 0.15 -0.01 0.01 -0.04 2.03 2.14 1pcpA12 PRO 49 HD2 0.10 0.12 0.23 -0.04 3.68 4.09 1pcpA12 PRO 49 HD3 0.18 0.15 0.25 -0.04 3.65 4.19 1pcpA12 LEU 50 H -0.01 0.06 0.05 -0.55 8.37 7.92 1pcpA12 LEU 50 HA -0.02 0.26 0.92 -0.75 4.35 4.75 1pcpA12 LEU 50 HB2 -0.05 0.05 0.08 -0.04 1.64 1.67 1pcpA12 LEU 50 HB3 -0.09 0.03 -0.07 -0.04 1.64 1.48 1pcpA12 LEU 50 HG -0.04 -0.05 0.12 -0.04 1.64 1.62 1pcpA12 LEU 50 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1pcpA12 LEU 50 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.71 1pcpA12 PRO 51 HA 0.04 0.05 0.38 -0.51 4.44 4.39 1pcpA12 PRO 51 HB2 0.04 0.09 0.05 -0.04 2.28 2.41 1pcpA12 PRO 51 HB3 0.04 0.00 0.05 -0.04 2.02 2.08 1pcpA12 PRO 51 HG2 0.03 0.04 -0.08 -0.04 2.03 1.98 1pcpA12 PRO 51 HG3 0.04 0.03 -0.06 -0.04 2.03 2.00 1pcpA12 PRO 51 HD2 0.01 0.17 -0.03 -0.04 3.68 3.78 1pcpA12 PRO 51 HD3 0.03 0.02 -0.82 -0.04 3.65 2.85 1pcpA12 ALA 52 H 0.05 0.37 0.10 -0.55 8.40 8.38 1pcpA12 ALA 52 HA 0.04 0.01 0.36 -0.75 4.34 4.00 1pcpA12 ALA 52 HB3 0.11 0.01 -0.17 -0.04 1.41 1.32 1pcpA12 GLN 53 H 0.05 0.09 0.11 -0.55 8.47 8.17 1pcpA12 GLN 53 HA 0.03 0.03 0.40 -0.75 4.36 4.06 1pcpA12 GLN 53 HB2 0.04 0.13 -0.25 -0.04 2.15 2.04 1pcpA12 GLN 53 HB3 0.01 -0.12 0.19 -0.04 2.02 2.06 1pcpA12 GLN 53 HG2 0.08 0.18 0.12 -0.04 2.40 2.73 1pcpA12 GLN 53 HG3 0.03 -0.10 -0.12 -0.04 2.39 2.16 1pcpA12 GLN 53 HE21 0.00 0.00 0.17 -0.04 6.97 7.10 1pcpA12 GLN 53 HE22 -0.03 -0.02 0.06 -0.04 7.69 7.66 1pcpA12 GLU 54 H 0.01 0.08 0.17 -0.55 8.60 8.31 1pcpA12 GLU 54 HA 0.01 0.12 0.39 -0.75 4.29 4.06 1pcpA12 GLU 54 HB2 -0.00 -0.07 0.14 -0.04 2.09 2.12 1pcpA12 GLU 54 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 1pcpA12 GLU 54 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 1pcpA12 GLU 54 HG3 0.00 0.00 0.03 -0.04 2.34 2.33 1pcpA12 SER 55 H 0.02 -0.10 -0.54 -0.55 8.46 7.30 1pcpA12 SER 55 HA 0.03 0.17 0.63 -0.75 4.49 4.57 1pcpA12 SER 55 HB2 0.02 -0.02 0.02 -0.04 3.95 3.92 1pcpA12 SER 55 HB3 0.05 -0.18 -0.02 -0.04 3.93 3.74 1pcpA12 GLU 56 H 0.04 0.03 0.19 -0.55 8.60 8.32 1pcpA12 GLU 56 HA 0.05 0.29 0.95 -0.75 4.29 4.83 1pcpA12 GLU 56 HB2 0.04 0.08 -0.08 -0.04 2.09 2.09 1pcpA12 GLU 56 HB3 0.04 -0.01 0.01 -0.04 1.99 2.00 1pcpA12 GLU 56 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 1pcpA12 GLU 56 HG3 0.05 -0.07 0.11 -0.04 2.34 2.39 1pcpA12 GLU 57 H 0.06 -0.02 0.11 -0.55 8.60 8.20 1pcpA12 GLU 57 HA 0.06 0.25 0.92 -0.75 4.29 4.78 1pcpA12 GLU 57 HB2 0.06 -0.09 0.08 -0.04 2.09 2.10 1pcpA12 GLU 57 HB3 0.08 0.08 0.12 -0.04 1.99 2.22 1pcpA12 GLU 57 HG2 0.05 0.11 0.12 -0.04 2.34 2.59 1pcpA12 GLU 57 HG3 0.05 -0.06 -0.07 -0.04 2.34 2.22 1pcpA12 CYS 58 H 0.11 0.10 -0.39 -0.55 8.50 7.77 1pcpA12 CYS 58 HA 0.37 0.17 0.44 -0.75 4.58 4.81 1pcpA12 CYS 58 HB2 0.16 0.22 -0.20 -0.04 2.97 3.11 1pcpA12 CYS 58 HB3 0.35 -0.00 -0.08 -0.04 2.97 3.19 1pcpA12 VAL 59 H 0.09 -0.03 -0.78 -0.55 8.24 6.97 1pcpA12 VAL 59 HA 0.01 0.16 0.42 -0.75 4.13 3.96 1pcpA12 VAL 59 HB 0.01 -0.03 -0.14 -0.04 2.12 1.91 1pcpA12 VAL 59 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 1pcpA12 VAL 59 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.76 1pcpA12 MET 60 H -0.13 0.24 0.02 -0.55 8.47 8.05 1pcpA12 MET 60 HA -0.10 0.05 0.43 -0.75 4.52 4.15 1pcpA12 MET 60 HB2 -0.45 0.03 -0.38 -0.04 2.15 1.32 1pcpA12 MET 60 HB3 -0.27 -0.12 -0.16 -0.04 2.03 1.43 1pcpA12 MET 60 HG2 -0.06 -0.07 -0.10 -0.04 2.63 2.36 1pcpA12 MET 60 HG3 -0.04 0.32 0.29 -0.04 2.56 3.08 1pcpA12 MET 60 HE3 -0.05 -0.07 -0.59 -0.04 2.10 1.35 1pcpA12 GLN 61 H -0.09 0.20 0.08 -0.55 8.47 8.12 1pcpA12 GLN 61 HA -0.09 0.11 0.39 -0.75 4.36 4.02 1pcpA12 GLN 61 HB2 -0.06 0.00 -0.11 -0.04 2.15 1.94 1pcpA12 GLN 61 HB3 -0.06 0.00 0.03 -0.04 2.02 1.94 1pcpA12 GLN 61 HG2 -0.06 0.11 -0.37 -0.04 2.40 2.04 1pcpA12 GLN 61 HG3 -0.07 -0.14 -0.06 -0.04 2.39 2.08 1pcpA12 GLN 61 HE21 -0.04 -0.08 0.03 -0.04 6.97 6.83 1pcpA12 GLN 61 HE22 -0.05 -0.06 -0.04 -0.04 7.69 7.51 1pcpA12 VAL 62 H -0.06 0.16 0.10 -0.55 8.24 7.90 1pcpA12 VAL 62 HA -0.06 0.07 0.40 -0.75 4.13 3.78 1pcpA12 VAL 62 HB -0.02 0.06 0.10 -0.04 2.12 2.22 1pcpA12 VAL 62 HG13 -0.03 0.01 0.03 -0.04 0.97 0.94 1pcpA12 VAL 62 HG23 -0.03 -0.01 0.12 -0.04 0.95 0.99 1pcpA12 SER 63 H -0.07 0.19 0.50 -0.55 8.46 8.53 1pcpA12 SER 63 HA -0.03 0.03 0.31 -0.75 4.49 4.05 1pcpA12 SER 63 HB2 -0.03 -0.07 -0.51 -0.04 3.95 3.29 1pcpA12 SER 63 HB3 -0.02 -0.04 -0.05 -0.04 3.93 3.77 1pcpA12 ALA 64 H -0.07 0.73 0.17 -0.55 8.40 8.68 1pcpA12 ALA 64 HA -0.03 0.14 0.60 -0.75 4.34 4.30 1pcpA12 ALA 64 HB3 -0.06 -0.02 0.10 -0.04 1.41 1.38 1pcpA12 ARG 65 H -0.12 0.04 -0.05 -0.55 8.46 7.78 1pcpA12 ARG 65 HA -0.07 0.08 0.46 -0.75 4.34 4.06 1pcpA12 ARG 65 HB2 -0.10 -0.03 0.14 -0.04 1.90 1.87 1pcpA12 ARG 65 HB3 -0.06 -0.03 0.01 -0.04 1.80 1.67 1pcpA12 ARG 65 HG2 -1.01 0.01 -0.05 -0.04 1.67 0.57 1pcpA12 ARG 65 HG3 -0.34 0.01 -0.06 -0.04 1.67 1.24 1pcpA12 ARG 65 HD2 -0.15 0.05 -0.01 -0.04 3.22 3.07 1pcpA12 ARG 65 HD3 -0.91 0.02 -0.01 -0.04 3.22 2.28 1pcpA12 LYS 66 H 0.15 0.18 0.26 -0.55 8.42 8.45 1pcpA12 LYS 66 HA 0.08 0.15 0.59 -0.75 4.32 4.38 1pcpA12 LYS 66 HB2 0.15 -0.01 0.23 -0.04 1.87 2.20 1pcpA12 LYS 66 HB3 0.09 0.04 0.11 -0.04 1.79 1.98 1pcpA12 LYS 66 HG2 0.18 0.10 0.17 -0.04 1.46 1.87 1pcpA12 LYS 66 HG3 0.43 -0.06 0.05 -0.04 1.46 1.84 1pcpA12 LYS 66 HD2 0.05 -0.01 0.05 -0.04 1.69 1.74 1pcpA12 LYS 66 HD3 0.11 -0.03 -0.02 -0.04 1.68 1.71 1pcpA12 LYS 66 HE2 -0.51 -0.04 0.02 -0.04 2.99 2.42 1pcpA12 LYS 66 HE3 0.26 0.11 0.08 -0.04 2.99 3.40 1pcpA12 ASN 67 H 0.12 -0.07 -0.77 -0.55 8.53 7.26 1pcpA12 ASN 67 HA 0.05 0.05 0.25 -0.75 4.76 4.36 1pcpA12 ASN 67 HB2 0.03 -0.03 -0.23 -0.04 2.88 2.61 1pcpA12 ASN 67 HB3 0.06 0.15 -0.01 -0.04 2.79 2.95 1pcpA12 ASN 67 HD21 0.01 0.01 -0.13 -0.04 7.03 6.88 1pcpA12 ASN 67 HD22 -0.04 -0.06 -0.14 -0.04 7.74 7.46 1pcpA12 CYS 68 H -0.17 0.75 0.36 -0.55 8.50 8.89 1pcpA12 CYS 68 HA -0.64 0.13 0.48 -0.75 4.58 3.79 1pcpA12 CYS 68 HB2 -1.92 0.00 -0.69 -0.04 2.97 0.33 1pcpA12 CYS 68 HB3 -0.62 -0.03 -0.66 -0.04 2.97 1.63 1pcpA12 GLY 69 H -0.22 0.13 0.07 -0.55 8.43 7.86 1pcpA12 GLY 69 HA2 0.02 0.03 0.28 -0.51 4.01 3.82 1pcpA12 GLY 69 HA3 -0.18 0.01 0.44 -0.51 4.01 3.76 1pcpA12 TYR 70 H -0.52 0.06 0.22 -0.55 8.29 7.50 1pcpA12 TYR 70 HA -0.02 0.30 0.89 -0.75 4.56 4.97 1pcpA12 TYR 70 HB2 -0.01 0.09 -0.01 -0.04 3.06 3.08 1pcpA12 TYR 70 HB3 -0.00 0.05 -0.08 -0.04 2.98 2.90 1pcpA12 TYR 70 HD2 -0.01 0.07 -0.25 -0.04 7.15 6.92 1pcpA12 TYR 70 HE2 0.01 0.07 -0.19 -0.04 6.85 6.69 1pcpA12 PRO 71 HA -0.09 0.10 0.55 -0.51 4.44 4.48 1pcpA12 PRO 71 HB2 -0.02 0.03 0.20 -0.04 2.28 2.45 1pcpA12 PRO 71 HB3 -0.05 0.05 0.10 -0.04 2.02 2.07 1pcpA12 PRO 71 HG2 0.04 0.03 0.12 -0.04 2.03 2.17 1pcpA12 PRO 71 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1pcpA12 PRO 71 HD2 0.15 0.08 0.13 -0.04 3.68 4.00 1pcpA12 PRO 71 HD3 0.07 0.20 0.19 -0.04 3.65 4.07 1pcpA12 GLY 72 H -0.15 0.35 0.30 -0.55 8.43 8.39 1pcpA12 GLY 72 HA2 0.03 0.03 0.36 -0.51 4.01 3.92 1pcpA12 GLY 72 HA3 0.20 0.06 0.41 -0.51 4.01 4.17 1pcpA12 ILE 73 H -0.79 0.21 0.10 -0.55 8.25 7.22 1pcpA12 ILE 73 HA -0.13 0.01 0.32 -0.75 4.18 3.63 1pcpA12 ILE 73 HB -2.02 -0.08 0.21 -0.04 1.89 -0.04 1pcpA12 ILE 73 HG12 -0.10 -0.03 0.02 -0.04 1.49 1.33 1pcpA12 ILE 73 HG13 -0.07 0.00 0.03 -0.04 1.21 1.12 1pcpA12 ILE 73 HG23 -0.25 0.06 -0.06 -0.04 0.93 0.64 1pcpA12 ILE 73 HD13 -0.15 0.00 -0.03 -0.04 0.88 0.66 1pcpA12 SER 74 H 0.01 0.03 0.13 -0.55 8.46 8.08 1pcpA12 SER 74 HA 0.20 0.35 0.97 -0.75 4.49 5.25 1pcpA12 SER 74 HB2 0.02 0.04 0.06 -0.04 3.95 4.04 1pcpA12 SER 74 HB3 -0.08 -0.23 0.04 -0.04 3.93 3.62 1pcpA12 PRO 75 HA -1.08 0.18 0.61 -0.51 4.44 3.64 1pcpA12 PRO 75 HB2 -0.61 0.07 0.14 -0.04 2.28 1.84 1pcpA12 PRO 75 HB3 -2.27 0.09 0.12 -0.04 2.02 -0.09 1pcpA12 PRO 75 HG2 -0.37 0.02 0.19 -0.04 2.03 1.82 1pcpA12 PRO 75 HG3 -0.59 0.14 0.12 -0.04 2.03 1.66 1pcpA12 PRO 75 HD2 -0.22 0.11 0.23 -0.04 3.68 3.76 1pcpA12 PRO 75 HD3 -0.23 0.26 0.24 -0.04 3.65 3.87 1pcpA12 GLU 76 H -0.27 0.24 0.15 -0.55 8.60 8.17 1pcpA12 GLU 76 HA -0.11 0.08 0.36 -0.75 4.29 3.86 1pcpA12 GLU 76 HB2 -0.09 0.00 0.07 -0.04 2.09 2.03 1pcpA12 GLU 76 HB3 -0.06 0.08 0.07 -0.04 1.99 2.04 1pcpA12 GLU 76 HG2 -0.07 0.06 0.08 -0.04 2.34 2.36 1pcpA12 GLU 76 HG3 -0.13 -0.07 0.12 -0.04 2.34 2.22 1pcpA12 ASP 77 H -0.11 -0.11 -1.07 -0.55 8.40 6.56 1pcpA12 ASP 77 HA -0.01 0.20 0.61 -0.75 4.63 4.67 1pcpA12 ASP 77 HB2 -0.00 -0.13 -0.05 -0.04 2.71 2.49 1pcpA12 ASP 77 HB3 0.04 0.08 -0.05 -0.04 2.70 2.74 1pcpA12 CYS 78 H -0.06 0.21 -0.14 -0.55 8.50 7.96 1pcpA12 CYS 78 HA -0.02 -0.04 0.37 -0.75 4.58 4.14 1pcpA12 CYS 78 HB2 0.23 0.26 0.36 -0.04 2.97 3.78 1pcpA12 CYS 78 HB3 0.07 -0.09 0.19 -0.04 2.97 3.09 1pcpA12 ALA 79 H -0.04 0.30 -0.06 -0.55 8.40 8.06 1pcpA12 ALA 79 HA -0.03 0.05 0.47 -0.75 4.34 4.08 1pcpA12 ALA 79 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.39 1pcpA12 ALA 80 H -0.02 0.14 -0.39 -0.55 8.40 7.57 1pcpA12 ALA 80 HA -0.00 0.01 0.35 -0.75 4.34 3.95 1pcpA12 ALA 80 HB3 -0.01 0.01 0.19 -0.04 1.41 1.57 1pcpA12 ARG 81 H -0.00 0.17 -0.89 -0.55 8.46 7.19 1pcpA12 ARG 81 HA 0.03 0.09 0.84 -0.75 4.34 4.54 1pcpA12 ARG 81 HB2 0.01 0.10 0.18 -0.04 1.90 2.15 1pcpA12 ARG 81 HB3 0.04 -0.07 -0.05 -0.04 1.80 1.69 1pcpA12 ARG 81 HG2 0.16 -0.09 -0.04 -0.04 1.67 1.65 1pcpA12 ARG 81 HG3 0.07 0.02 -0.03 -0.04 1.67 1.69 1pcpA12 ARG 81 HD2 0.05 0.01 -0.10 -0.04 3.22 3.13 1pcpA12 ARG 81 HD3 0.05 -0.11 -0.43 -0.04 3.22 2.68 1pcpA12 ASN 82 H -0.01 0.72 0.30 -0.55 8.53 8.99 1pcpA12 ASN 82 HA 0.01 0.02 0.31 -0.75 4.76 4.34 1pcpA12 ASN 82 HB2 0.04 -0.00 -0.24 -0.04 2.88 2.64 1pcpA12 ASN 82 HB3 0.06 -0.10 0.27 -0.04 2.79 2.99 1pcpA12 ASN 82 HD21 0.04 -0.05 0.17 -0.04 7.03 7.15 1pcpA12 ASN 82 HD22 0.03 -0.14 0.10 -0.04 7.74 7.68 1pcpA12 CYS 83 H -0.06 0.40 0.14 -0.55 8.50 8.42 1pcpA12 CYS 83 HA -0.19 0.20 0.56 -0.75 4.58 4.40 1pcpA12 CYS 83 HB2 -0.15 -0.12 -0.15 -0.04 2.97 2.51 1pcpA12 CYS 83 HB3 -0.31 0.05 -0.19 -0.04 2.97 2.49 1pcpA12 CYS 84 H -0.48 0.60 0.13 -0.55 8.50 8.20 1pcpA12 CYS 84 HA -0.25 0.00 0.58 -0.75 4.58 4.16 1pcpA12 CYS 84 HB2 -2.04 0.04 -0.05 -0.04 2.97 0.87 1pcpA12 CYS 84 HB3 -0.57 0.02 -0.09 -0.04 2.97 2.29 1pcpA12 PHE 85 H -0.02 0.09 0.11 -0.55 8.34 7.97 1pcpA12 PHE 85 HA -0.05 0.37 0.63 -0.75 4.62 4.82 1pcpA12 PHE 85 HB2 -0.08 0.08 -0.04 -0.04 3.15 3.07 1pcpA12 PHE 85 HB3 -0.05 -0.08 0.22 -0.04 3.06 3.11 1pcpA12 PHE 85 HD2 -0.02 0.08 -0.36 -0.04 7.28 6.94 1pcpA12 PHE 85 HE2 -0.00 0.08 -0.13 -0.04 7.38 7.29 1pcpA12 PHE 85 HZ 0.40 0.08 -0.02 -0.04 7.32 7.74 1pcpA12 SER 86 H 0.15 0.57 0.05 -0.55 8.46 8.68 1pcpA12 SER 86 HA 0.08 0.11 0.98 -0.75 4.49 4.91 1pcpA12 SER 86 HB2 0.27 -0.02 -0.13 -0.04 3.95 4.04 1pcpA12 SER 86 HB3 0.37 0.17 0.12 -0.04 3.93 4.55 1pcpA12 ASP 87 H -0.28 0.17 -0.07 -0.55 8.40 7.68 1pcpA12 ASP 87 HA -2.53 0.17 0.33 -0.75 4.63 1.84 1pcpA12 ASP 87 HB2 -3.57 0.04 0.05 -0.04 2.71 -0.80 1pcpA12 ASP 87 HB3 -1.13 -0.06 0.04 -0.04 2.70 1.52 1pcpA12 THR 88 H -0.24 -0.06 -0.66 -0.55 8.28 6.77 1pcpA12 THR 88 HA -0.17 -0.00 0.25 -0.75 4.39 3.72 1pcpA12 THR 88 HB -0.08 -0.08 0.04 -0.04 4.32 4.16 1pcpA12 THR 88 HG23 -0.07 0.04 -0.14 -0.04 1.22 1.01 1pcpA12 ILE 89 H -0.19 0.16 -0.85 -0.55 8.25 6.82 1pcpA12 ILE 89 HA -0.03 0.22 0.96 -0.75 4.18 4.57 1pcpA12 ILE 89 HB -0.03 -0.02 -0.02 -0.04 1.89 1.79 1pcpA12 ILE 89 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.38 1pcpA12 ILE 89 HG13 -0.04 0.14 -0.12 -0.04 1.21 1.15 1pcpA12 ILE 89 HG23 0.04 0.01 -0.20 -0.04 0.93 0.73 1pcpA12 ILE 89 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.65 1pcpA12 PRO 90 HA 0.66 0.00 0.60 -0.51 4.44 5.19 1pcpA12 PRO 90 HB2 0.17 -0.00 -0.00 -0.04 2.28 2.41 1pcpA12 PRO 90 HB3 0.26 -0.01 0.09 -0.04 2.02 2.32 1pcpA12 PRO 90 HG2 0.06 0.00 0.08 -0.04 2.03 2.13 1pcpA12 PRO 90 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1pcpA12 PRO 90 HD2 0.02 0.07 0.23 -0.04 3.68 3.95 1pcpA12 PRO 90 HD3 -0.04 0.33 0.08 -0.04 3.65 3.98 1pcpA12 GLU 91 H 0.24 0.08 0.23 -0.55 8.60 8.60 1pcpA12 GLU 91 HA 0.01 -0.03 0.33 -0.75 4.29 3.85 1pcpA12 GLU 91 HB2 0.05 0.19 0.43 -0.04 2.09 2.72 1pcpA12 GLU 91 HB3 0.02 -0.06 0.21 -0.04 1.99 2.11 1pcpA12 GLU 91 HG2 0.09 -0.23 -0.69 -0.04 2.34 1.47 1pcpA12 GLU 91 HG3 0.06 0.15 -0.22 -0.04 2.34 2.29 1pcpA12 VAL 92 H 0.14 0.13 0.14 -0.55 8.24 8.10 1pcpA12 VAL 92 HA -0.01 0.15 0.56 -0.75 4.13 4.07 1pcpA12 VAL 92 HB 0.02 -0.02 0.05 -0.04 2.12 2.14 1pcpA12 VAL 92 HG13 0.06 0.05 -0.59 -0.04 0.97 0.45 1pcpA12 VAL 92 HG23 0.18 0.07 -0.28 -0.04 0.95 0.88 1pcpA12 PRO 93 HA -0.16 0.01 0.53 -0.51 4.44 4.32 1pcpA12 PRO 93 HB2 0.06 -0.03 -0.08 -0.04 2.28 2.19 1pcpA12 PRO 93 HB3 -0.04 0.05 0.02 -0.04 2.02 2.02 1pcpA12 PRO 93 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 1pcpA12 PRO 93 HG3 -0.01 0.12 0.02 -0.04 2.03 2.12 1pcpA12 PRO 93 HD2 -0.00 0.10 0.11 -0.04 3.68 3.85 1pcpA12 PRO 93 HD3 -0.02 0.16 0.15 -0.04 3.65 3.89 1pcpA12 TRP 94 H -0.24 0.18 0.20 -0.55 7.97 7.56 1pcpA12 TRP 94 HA -0.04 0.20 0.26 -0.75 4.62 4.29 1pcpA12 TRP 94 HB2 -0.76 0.01 0.04 -0.04 3.23 2.49 1pcpA12 TRP 94 HB3 -0.93 -0.23 -0.18 -0.04 3.23 1.84 1pcpA12 TRP 94 HD1 -0.11 0.04 -0.34 -0.04 7.22 6.77 1pcpA12 TRP 94 HE1 -0.07 -0.04 0.17 -0.04 10.20 10.22 1pcpA12 TRP 94 HE3 -0.56 -0.04 -0.03 -0.04 7.59 6.93 1pcpA12 TRP 94 HZ2 -0.02 -0.05 0.07 -0.04 7.44 7.40 1pcpA12 TRP 94 HZ3 0.14 -0.00 0.01 -0.04 7.13 7.24 1pcpA12 TRP 94 HH2 0.03 0.01 0.02 -0.04 7.19 7.20 1pcpA12 CYS 95 H -0.11 0.05 -0.06 -0.55 8.50 7.83 1pcpA12 CYS 95 HA -0.27 0.66 0.72 -0.75 4.58 4.94 1pcpA12 CYS 95 HB2 -0.17 -0.01 0.13 -0.04 2.97 2.87 1pcpA12 CYS 95 HB3 -0.21 0.06 -0.15 -0.04 2.97 2.63 1pcpA12 PHE 96 H -0.93 0.52 0.17 -0.55 8.34 7.55 1pcpA12 PHE 96 HA -0.22 0.04 0.44 -0.75 4.62 4.13 1pcpA12 PHE 96 HB2 0.01 -0.08 0.07 -0.04 3.15 3.10 1pcpA12 PHE 96 HB3 -0.03 0.00 -0.15 -0.04 3.06 2.83 1pcpA12 PHE 96 HD2 0.00 0.10 -0.38 -0.04 7.28 6.96 1pcpA12 PHE 96 HE2 0.01 -0.19 -0.03 -0.04 7.38 7.13 1pcpA12 PHE 96 HZ 0.01 -0.05 -0.13 -0.04 7.32 7.10 1pcpA12 PHE 97 H 0.33 0.11 -0.02 -0.55 8.34 8.20 1pcpA12 PHE 97 HA 0.04 0.18 0.87 -0.75 4.62 4.95 1pcpA12 PHE 97 HB2 0.09 -0.04 0.05 -0.04 3.15 3.21 1pcpA12 PHE 97 HB3 0.06 0.07 -0.07 -0.04 3.06 3.08 1pcpA12 PHE 97 HD2 0.04 0.08 0.02 -0.04 7.28 7.38 1pcpA12 PHE 97 HE2 0.02 0.04 0.06 -0.04 7.38 7.46 1pcpA12 PHE 97 HZ 0.02 -0.06 0.05 -0.04 7.32 7.30 1pcpA12 PRO 98 HA 0.19 0.19 0.54 -0.51 4.44 4.86 1pcpA12 PRO 98 HB2 0.09 0.03 -0.02 -0.04 2.28 2.33 1pcpA12 PRO 98 HB3 0.09 -0.09 -0.07 -0.04 2.02 1.91 1pcpA12 PRO 98 HG2 0.11 0.04 0.08 -0.04 2.03 2.21 1pcpA12 PRO 98 HG3 0.07 -0.01 -0.00 -0.04 2.03 2.05 1pcpA12 PRO 98 HD2 0.30 0.12 0.17 -0.04 3.68 4.24 1pcpA12 PRO 98 HD3 0.14 0.14 0.20 -0.04 3.65 4.09 1pcpA12 MET 99 H 0.13 0.27 0.26 -0.55 8.47 8.59 1pcpA12 MET 99 HA 0.07 0.12 0.78 -0.75 4.52 4.73 1pcpA12 MET 99 HB2 0.08 0.06 0.13 -0.04 2.15 2.38 1pcpA12 MET 99 HB3 0.04 0.04 0.02 -0.04 2.03 2.10 1pcpA12 MET 99 HG2 0.03 0.04 0.16 -0.04 2.63 2.82 1pcpA12 MET 99 HG3 0.04 -0.04 0.10 -0.04 2.56 2.62 1pcpA12 MET 99 HE3 0.06 0.08 0.09 -0.04 2.10 2.29 1pcpA12 SER 100 H 0.03 0.14 0.18 -0.55 8.46 8.26 1pcpA12 SER 100 HA 0.04 0.15 0.83 -0.75 4.49 4.74 1pcpA12 SER 100 HB2 0.03 0.03 0.03 -0.04 3.95 4.00 1pcpA12 SER 100 HB3 0.02 0.06 0.04 -0.04 3.93 4.01 1pcpA12 VAL 101 H 0.03 0.07 0.10 -0.55 8.24 7.89 1pcpA12 VAL 101 HA 0.01 0.06 0.35 -0.75 4.13 3.80 1pcpA12 VAL 101 HB 0.03 -0.07 0.21 -0.04 2.12 2.25 1pcpA12 VAL 101 HG13 0.04 0.01 0.07 -0.04 0.97 1.05 1pcpA12 VAL 101 HG23 0.03 0.06 0.12 -0.04 0.95 1.13 1pcpA12 GLU 102 H 0.03 0.06 0.12 -0.55 8.60 8.26 1pcpA12 GLU 102 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 1pcpA12 GLU 102 HB2 0.02 0.04 0.12 -0.04 2.09 2.22 1pcpA12 GLU 102 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 1pcpA12 GLU 102 HG2 0.02 -0.25 -1.04 -0.04 2.34 1.02 1pcpA12 GLU 102 HG3 0.01 0.30 0.05 -0.04 2.34 2.66 1pcpA12 ASP 103 H 0.04 0.06 0.02 -0.55 8.40 7.98 1pcpA12 ASP 103 HA 0.04 0.02 0.28 -0.75 4.63 4.21 1pcpA12 ASP 103 HB2 -0.00 -0.07 0.02 -0.04 2.71 2.62 1pcpA12 ASP 103 HB3 0.01 0.12 0.45 -0.04 2.70 3.24 1pcpA12 CYS 104 H -0.00 -0.02 -0.05 -0.55 8.50 7.88 1pcpA12 CYS 104 HA -0.19 0.30 0.77 -0.75 4.58 4.71 1pcpA12 CYS 104 HB2 -0.10 -0.15 -0.15 -0.04 2.97 2.54 1pcpA12 CYS 104 HB3 -0.17 0.01 -0.44 -0.04 2.97 2.33 1pcpA12 HIS 105 H -0.41 0.34 0.21 -0.55 8.41 8.01 1pcpA12 HIS 105 HA 0.03 0.03 0.48 -0.75 4.63 4.42 1pcpA12 HIS 105 HB2 0.05 -0.03 0.04 -0.04 3.26 3.28 1pcpA12 HIS 105 HB3 0.02 0.12 -0.09 -0.04 3.20 3.20 1pcpA12 HIS 105 HD2 -0.00 0.05 -0.30 -0.04 6.97 6.68 1pcpA12 HIS 105 HE1 0.00 0.02 -0.05 -0.04 7.75 7.67 1pcpA12 TYR 106 H 0.39 0.10 0.04 -0.55 8.29 8.27 1pcpA12 TYR 106 HA 0.12 0.25 0.67 -0.75 4.56 4.84 1pcpA12 TYR 106 HB2 -0.12 0.01 0.09 -0.04 3.06 3.00 1pcpA12 TYR 106 HB3 -0.30 0.06 0.08 -0.04 2.98 2.78 1pcpA12 TYR 106 HD2 -0.87 -0.02 -0.00 -0.04 7.15 6.22 1pcpA12 TYR 106 HE2 -0.16 -0.06 -0.07 -0.04 6.85 6.51