============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 32 0.840 -0.017 3.150 -11.296 -99.200 -91.000 TYR 41 0.840 1.302 -0.664 -9.478 -99.200 -91.000 PHE 46 1.000 -0.119 -7.196 -2.404 -99.200 -91.000 TYR 50 0.840 -0.761 -14.525 -2.080 -99.200 -91.000 TRP 54 1.040 -4.546 -10.636 -2.570 -99.200 -91.000 TRP6 54 1.020 -4.563 -11.439 -0.355 -99.200 -91.000 HIS 55 0.900 -12.223 -7.449 -1.981 -99.200 -91.000 PHE 64 1.000 -9.567 3.137 6.343 -99.200 -91.000 TYR 67 0.840 -17.113 -0.452 8.063 -99.200 -91.000 HIS 70 0.900 -16.650 -6.364 4.907 -99.200 -91.000 HIS 74 0.900 -3.545 -14.061 3.771 -99.200 -91.000 PHE 75 1.000 -6.878 -8.353 8.120 -99.200 -91.000 TYR 77 0.840 -5.232 -0.457 9.037 -99.200 -91.000 PHE 78 1.000 0.249 -0.712 3.347 -99.200 -91.000 TYR 79 0.840 -2.218 3.019 10.615 -99.200 -91.000 PHE 88 1.000 -10.911 -6.692 2.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA13 MET 1 HA 0.00 -0.05 0.18 -0.75 4.52 3.90 1pwkA13 MET 1 HB2 0.00 -0.01 -0.06 -0.04 2.15 2.04 1pwkA13 MET 1 HB3 0.00 -0.02 -0.05 -0.04 2.03 1.92 1pwkA13 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1pwkA13 MET 1 HG3 0.00 0.01 0.02 -0.04 2.56 2.55 1pwkA13 MET 1 HE3 0.00 0.00 0.00 -0.04 2.10 2.06 1pwkA13 SER 2 H 0.01 0.13 0.06 -0.55 8.46 8.12 1pwkA13 SER 2 HA 0.01 0.20 0.83 -0.75 4.49 4.77 1pwkA13 SER 2 HB2 0.01 -0.06 0.02 -0.04 3.95 3.89 1pwkA13 SER 2 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 1pwkA13 ASP 3 H 0.00 0.32 0.09 -0.55 8.40 8.26 1pwkA13 ASP 3 HA 0.00 0.16 0.73 -0.75 4.63 4.77 1pwkA13 ASP 3 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1pwkA13 ASP 3 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 1pwkA13 ARG 4 H 0.01 0.06 -0.59 -0.55 8.46 7.39 1pwkA13 ARG 4 HA 0.01 0.21 0.55 -0.75 4.34 4.36 1pwkA13 ARG 4 HB2 0.01 0.05 0.15 -0.04 1.90 2.06 1pwkA13 ARG 4 HB3 0.01 0.08 -0.15 -0.04 1.80 1.69 1pwkA13 ARG 4 HG2 0.01 -0.13 -0.11 -0.04 1.67 1.39 1pwkA13 ARG 4 HG3 0.01 0.03 -0.15 -0.04 1.67 1.52 1pwkA13 ARG 4 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 1pwkA13 ARG 4 HD3 -0.00 0.04 -0.00 -0.04 3.22 3.21 1pwkA13 LYS 5 H 0.02 0.14 -0.09 -0.55 8.42 7.94 1pwkA13 LYS 5 HA 0.04 0.08 0.55 -0.75 4.32 4.24 1pwkA13 LYS 5 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 1pwkA13 LYS 5 HB3 0.02 -0.07 0.21 -0.04 1.79 1.91 1pwkA13 LYS 5 HG2 0.03 0.06 -0.00 -0.04 1.46 1.51 1pwkA13 LYS 5 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 1pwkA13 LYS 5 HD2 0.05 -0.07 -0.14 -0.04 1.69 1.50 1pwkA13 LYS 5 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1pwkA13 LYS 5 HE2 0.07 -0.14 -0.30 -0.04 2.99 2.58 1pwkA13 LYS 5 HE3 0.06 0.05 -0.17 -0.04 2.99 2.89 1pwkA13 ALA 6 H 0.02 0.11 0.05 -0.55 8.40 8.03 1pwkA13 ALA 6 HA 0.08 0.47 0.70 -0.75 4.34 4.84 1pwkA13 ALA 6 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 1pwkA13 VAL 7 H 0.17 0.42 0.18 -0.55 8.24 8.46 1pwkA13 VAL 7 HA 0.07 0.14 0.87 -0.75 4.13 4.46 1pwkA13 VAL 7 HB 0.25 -0.06 0.13 -0.04 2.12 2.40 1pwkA13 VAL 7 HG13 0.10 0.04 -0.07 -0.04 0.97 0.99 1pwkA13 VAL 7 HG23 0.05 0.06 -0.24 -0.04 0.95 0.78 1pwkA13 ILE 8 H 0.03 0.20 0.09 -0.55 8.25 8.03 1pwkA13 ILE 8 HA 0.01 -0.07 0.52 -0.75 4.18 3.89 1pwkA13 ILE 8 HB -0.01 0.04 0.06 -0.04 1.89 1.95 1pwkA13 ILE 8 HG12 0.01 -0.04 0.01 -0.04 1.49 1.44 1pwkA13 ILE 8 HG13 0.00 0.05 0.07 -0.04 1.21 1.29 1pwkA13 ILE 8 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 1pwkA13 ILE 8 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 1pwkA13 LYS 9 H -0.21 0.49 0.48 -0.55 8.42 8.62 1pwkA13 LYS 9 HA -0.14 0.20 0.95 -0.75 4.32 4.57 1pwkA13 LYS 9 HB2 -1.40 0.02 -0.08 -0.04 1.87 0.37 1pwkA13 LYS 9 HB3 -1.11 -0.08 0.08 -0.04 1.79 0.64 1pwkA13 LYS 9 HG2 -0.15 0.04 -0.01 -0.04 1.46 1.30 1pwkA13 LYS 9 HG3 -0.96 -0.05 -0.08 -0.04 1.46 0.33 1pwkA13 LYS 9 HD2 -0.14 -0.07 -0.20 -0.04 1.69 1.24 1pwkA13 LYS 9 HD3 -0.12 0.03 -0.48 -0.04 1.68 1.07 1pwkA13 LYS 9 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1pwkA13 LYS 9 HE3 0.11 -0.03 -0.08 -0.04 2.99 2.94 1pwkA13 ASN 10 H -0.18 0.47 0.41 -0.55 8.53 8.68 1pwkA13 ASN 10 HA -0.07 0.24 0.90 -0.75 4.76 5.07 1pwkA13 ASN 10 HB2 0.04 0.08 -0.12 -0.04 2.88 2.84 1pwkA13 ASN 10 HB3 0.09 -0.06 -0.02 -0.04 2.79 2.76 1pwkA13 ASN 10 HD21 0.08 0.05 -0.03 -0.04 7.03 7.08 1pwkA13 ASN 10 HD22 0.07 -0.00 -0.06 -0.04 7.74 7.71 1pwkA13 ALA 11 H -0.14 0.28 0.11 -0.55 8.40 8.11 1pwkA13 ALA 11 HA -0.25 0.13 0.58 -0.75 4.34 4.04 1pwkA13 ALA 11 HB3 -0.05 0.01 -0.07 -0.04 1.41 1.26 1pwkA13 ASP 12 H -0.13 0.45 0.16 -0.55 8.40 8.33 1pwkA13 ASP 12 HA -0.04 0.22 0.93 -0.75 4.63 4.98 1pwkA13 ASP 12 HB2 0.01 -0.09 0.19 -0.04 2.71 2.78 1pwkA13 ASP 12 HB3 0.00 0.08 0.12 -0.04 2.70 2.86 1pwkA13 MET 13 H -0.02 0.28 0.08 -0.55 8.47 8.27 1pwkA13 MET 13 HA -0.06 0.22 0.45 -0.75 4.52 4.38 1pwkA13 MET 13 HB2 0.12 -0.18 0.22 -0.04 2.15 2.26 1pwkA13 MET 13 HB3 0.05 0.30 0.10 -0.04 2.03 2.44 1pwkA13 MET 13 HG2 0.05 -0.03 -0.30 -0.04 2.63 2.31 1pwkA13 MET 13 HG3 0.05 -0.29 -0.11 -0.04 2.56 2.17 1pwkA13 MET 13 HE3 0.02 -0.04 -0.17 -0.04 2.10 1.87 1pwkA13 SER 14 H 0.06 0.22 0.15 -0.55 8.46 8.34 1pwkA13 SER 14 HA 0.01 0.26 0.57 -0.75 4.49 4.57 1pwkA13 SER 14 HB2 0.05 -0.06 0.15 -0.04 3.95 4.04 1pwkA13 SER 14 HB3 0.02 0.08 0.24 -0.04 3.93 4.23 1pwkA13 GLU 15 H 0.02 0.07 -0.75 -0.55 8.60 7.40 1pwkA13 GLU 15 HA 0.01 -0.05 0.28 -0.75 4.29 3.77 1pwkA13 GLU 15 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 1pwkA13 GLU 15 HB3 -0.01 0.08 -0.07 -0.04 1.99 1.95 1pwkA13 GLU 15 HG2 -0.00 0.01 -0.55 -0.04 2.34 1.76 1pwkA13 GLU 15 HG3 -0.01 0.07 0.00 -0.04 2.34 2.36 1pwkA13 ASP 16 H 0.01 0.13 -1.29 -0.55 8.40 6.70 1pwkA13 ASP 16 HA -0.02 0.14 0.40 -0.75 4.63 4.40 1pwkA13 ASP 16 HB2 0.02 -0.05 -0.00 -0.04 2.71 2.64 1pwkA13 ASP 16 HB3 -0.02 0.07 0.06 -0.04 2.70 2.77 1pwkA13 MET 17 H 0.01 -0.02 -0.46 -0.55 8.47 7.45 1pwkA13 MET 17 HA -0.14 0.23 0.63 -0.75 4.52 4.48 1pwkA13 MET 17 HB2 0.00 -0.07 -0.05 -0.04 2.15 1.98 1pwkA13 MET 17 HB3 0.12 0.06 -0.10 -0.04 2.03 2.07 1pwkA13 MET 17 HG2 -0.27 0.08 -0.09 -0.04 2.63 2.30 1pwkA13 MET 17 HG3 -0.36 0.11 -0.09 -0.04 2.56 2.18 1pwkA13 MET 17 HE3 0.15 -0.02 -0.03 -0.04 2.10 2.16 1pwkA13 GLN 18 H 0.01 0.00 -0.32 -0.55 8.47 7.61 1pwkA13 GLN 18 HA 0.04 0.07 0.36 -0.75 4.36 4.07 1pwkA13 GLN 18 HB2 -0.01 0.19 0.11 -0.04 2.15 2.40 1pwkA13 GLN 18 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1pwkA13 GLN 18 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 1pwkA13 GLN 18 HG3 0.02 -0.21 0.02 -0.04 2.39 2.18 1pwkA13 GLN 18 HE21 -0.01 0.09 -0.04 -0.04 6.97 6.96 1pwkA13 GLN 18 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1pwkA13 GLN 19 H -0.03 0.26 -0.59 -0.55 8.47 7.56 1pwkA13 GLN 19 HA -0.07 0.14 0.66 -0.75 4.36 4.34 1pwkA13 GLN 19 HB2 -0.05 0.01 0.01 -0.04 2.15 2.08 1pwkA13 GLN 19 HB3 -0.04 0.03 0.03 -0.04 2.02 2.00 1pwkA13 GLN 19 HG2 -0.04 -0.00 0.17 -0.04 2.40 2.49 1pwkA13 GLN 19 HG3 -0.06 0.10 0.11 -0.04 2.39 2.50 1pwkA13 GLN 19 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.90 1pwkA13 GLN 19 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.55 1pwkA13 ASP 20 H -0.07 0.35 -0.09 -0.55 8.40 8.05 1pwkA13 ASP 20 HA -0.08 0.08 0.45 -0.75 4.63 4.32 1pwkA13 ASP 20 HB2 -0.25 -0.02 0.13 -0.04 2.71 2.53 1pwkA13 ASP 20 HB3 -0.22 0.02 0.08 -0.04 2.70 2.54 1pwkA13 ALA 21 H -0.01 0.30 -0.63 -0.55 8.40 7.51 1pwkA13 ALA 21 HA 0.19 0.09 0.47 -0.75 4.34 4.34 1pwkA13 ALA 21 HB3 0.13 -0.03 -0.02 -0.04 1.41 1.45 1pwkA13 VAL 22 H -0.19 0.41 -0.22 -0.55 8.24 7.69 1pwkA13 VAL 22 HA -0.46 0.03 0.36 -0.75 4.13 3.31 1pwkA13 VAL 22 HB -0.14 0.10 0.15 -0.04 2.12 2.19 1pwkA13 VAL 22 HG13 -0.13 -0.02 0.05 -0.04 0.97 0.84 1pwkA13 VAL 22 HG23 -0.24 -0.02 0.11 -0.04 0.95 0.75 1pwkA13 ASP 23 H -0.10 0.33 -0.56 -0.55 8.40 7.52 1pwkA13 ASP 23 HA -0.06 0.10 0.70 -0.75 4.63 4.62 1pwkA13 ASP 23 HB2 -0.06 0.05 0.10 -0.04 2.71 2.76 1pwkA13 ASP 23 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1pwkA13 CYS 24 H -0.06 0.47 -0.23 -0.55 8.50 8.14 1pwkA13 CYS 24 HA -0.12 0.03 0.43 -0.75 4.58 4.16 1pwkA13 CYS 24 HB2 -0.05 0.10 0.17 -0.04 2.97 3.15 1pwkA13 CYS 24 HB3 0.06 -0.03 0.19 -0.04 2.97 3.15 1pwkA13 ALA 25 H -0.10 0.19 -0.85 -0.55 8.40 7.09 1pwkA13 ALA 25 HA 0.01 0.09 0.59 -0.75 4.34 4.28 1pwkA13 ALA 25 HB3 -0.11 0.03 -0.01 -0.04 1.41 1.27 1pwkA13 THR 26 H -0.05 0.38 -0.11 -0.55 8.28 7.96 1pwkA13 THR 26 HA 0.02 0.07 0.49 -0.75 4.39 4.21 1pwkA13 THR 26 HB -0.02 0.04 0.21 -0.04 4.32 4.50 1pwkA13 THR 26 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 1pwkA13 GLN 27 H 0.00 0.67 -0.13 -0.55 8.47 8.46 1pwkA13 GLN 27 HA 0.08 0.08 0.52 -0.75 4.36 4.29 1pwkA13 GLN 27 HB2 0.01 0.05 0.09 -0.04 2.15 2.26 1pwkA13 GLN 27 HB3 0.12 -0.03 0.00 -0.04 2.02 2.07 1pwkA13 GLN 27 HG2 0.04 -0.03 -0.00 -0.04 2.40 2.36 1pwkA13 GLN 27 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1pwkA13 GLN 27 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1pwkA13 GLN 27 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1pwkA13 ALA 28 H 0.04 0.21 -0.57 -0.55 8.40 7.53 1pwkA13 ALA 28 HA 0.54 0.01 0.41 -0.75 4.34 4.55 1pwkA13 ALA 28 HB3 0.00 -0.03 0.17 -0.04 1.41 1.51 1pwkA13 MET 29 H 0.10 0.31 -0.45 -0.55 8.47 7.88 1pwkA13 MET 29 HA 0.12 0.31 0.64 -0.75 4.52 4.84 1pwkA13 MET 29 HB2 0.06 0.04 0.13 -0.04 2.15 2.34 1pwkA13 MET 29 HB3 0.07 -0.05 0.06 -0.04 2.03 2.07 1pwkA13 MET 29 HG2 0.08 0.18 0.07 -0.04 2.63 2.92 1pwkA13 MET 29 HG3 0.07 -0.11 0.00 -0.04 2.56 2.49 1pwkA13 MET 29 HE3 0.08 -0.05 -0.04 -0.04 2.10 2.06 1pwkA13 GLU 30 H 0.11 0.12 -0.43 -0.55 8.60 7.85 1pwkA13 GLU 30 HA 0.05 0.07 0.54 -0.75 4.29 4.20 1pwkA13 GLU 30 HB2 0.05 0.05 0.13 -0.04 2.09 2.27 1pwkA13 GLU 30 HB3 0.07 -0.02 0.20 -0.04 1.99 2.20 1pwkA13 GLU 30 HG2 0.03 0.01 -0.20 -0.04 2.34 2.14 1pwkA13 GLU 30 HG3 0.03 -0.03 0.04 -0.04 2.34 2.33 1pwkA13 LYS 31 H 0.18 0.72 -0.01 -0.55 8.42 8.76 1pwkA13 LYS 31 HA -0.05 0.07 0.59 -0.75 4.32 4.18 1pwkA13 LYS 31 HB2 0.44 0.04 0.08 -0.04 1.87 2.39 1pwkA13 LYS 31 HB3 -0.13 -0.08 0.03 -0.04 1.79 1.56 1pwkA13 LYS 31 HG2 0.15 0.07 0.06 -0.04 1.46 1.70 1pwkA13 LYS 31 HG3 0.21 -0.07 -0.02 -0.04 1.46 1.54 1pwkA13 LYS 31 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1pwkA13 LYS 31 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 1pwkA13 LYS 31 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 1pwkA13 LYS 31 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1pwkA13 TYR 32 H 0.30 0.37 -0.27 -0.55 8.29 8.14 1pwkA13 TYR 32 HA 0.01 0.06 0.86 -0.75 4.56 4.75 1pwkA13 TYR 32 HB2 0.12 0.25 0.07 -0.04 3.06 3.46 1pwkA13 TYR 32 HB3 0.04 -0.32 -0.04 -0.04 2.98 2.61 1pwkA13 TYR 32 HD2 0.06 -0.05 -0.06 -0.04 7.15 7.06 1pwkA13 TYR 32 HE2 -0.52 -0.01 -0.06 -0.04 6.85 6.22 1pwkA13 ASN 33 H 0.08 0.08 0.10 -0.55 8.53 8.25 1pwkA13 ASN 33 HA 0.08 0.34 0.95 -0.75 4.76 5.38 1pwkA13 ASN 33 HB2 0.03 -0.07 0.05 -0.04 2.88 2.85 1pwkA13 ASN 33 HB3 0.04 -0.02 0.18 -0.04 2.79 2.94 1pwkA13 ASN 33 HD21 0.01 0.06 -0.05 -0.04 7.03 7.00 1pwkA13 ASN 33 HD22 0.01 -0.08 -0.02 -0.04 7.74 7.61 1pwkA13 ILE 34 H 0.13 -0.01 -0.11 -0.55 8.25 7.71 1pwkA13 ILE 34 HA 0.05 0.25 0.63 -0.75 4.18 4.35 1pwkA13 ILE 34 HB 0.06 -0.43 0.13 -0.04 1.89 1.62 1pwkA13 ILE 34 HG12 0.08 0.06 0.04 -0.04 1.49 1.63 1pwkA13 ILE 34 HG13 0.18 0.01 0.05 -0.04 1.21 1.41 1pwkA13 ILE 34 HG23 0.03 0.06 0.14 -0.04 0.93 1.13 1pwkA13 ILE 34 HD13 0.09 0.04 0.04 -0.04 0.88 1.00 1pwkA13 GLU 35 H 0.03 -0.04 0.24 -0.55 8.60 8.29 1pwkA13 GLU 35 HA 0.03 0.31 0.91 -0.75 4.29 4.78 1pwkA13 GLU 35 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1pwkA13 GLU 35 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 1pwkA13 GLU 35 HG2 0.02 -0.02 -0.26 -0.04 2.34 2.04 1pwkA13 GLU 35 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 1pwkA13 LYS 36 H 0.01 -0.02 0.24 -0.55 8.42 8.10 1pwkA13 LYS 36 HA -0.03 0.25 0.77 -0.75 4.32 4.56 1pwkA13 LYS 36 HB2 -0.02 0.09 0.13 -0.04 1.87 2.03 1pwkA13 LYS 36 HB3 -0.02 0.07 0.10 -0.04 1.79 1.90 1pwkA13 LYS 36 HG2 0.01 -0.13 0.15 -0.04 1.46 1.45 1pwkA13 LYS 36 HG3 0.00 0.04 -0.11 -0.04 1.46 1.35 1pwkA13 LYS 36 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 1pwkA13 LYS 36 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 1pwkA13 LYS 36 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1pwkA13 LYS 36 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 1pwkA13 ASP 37 H 0.02 -0.04 -0.06 -0.55 8.40 7.78 1pwkA13 ASP 37 HA -0.04 0.25 0.71 -0.75 4.63 4.80 1pwkA13 ASP 37 HB2 0.07 0.01 0.06 -0.04 2.71 2.81 1pwkA13 ASP 37 HB3 0.13 -0.00 -0.02 -0.04 2.70 2.78 1pwkA13 ILE 38 H 0.01 -0.03 -0.46 -0.55 8.25 7.23 1pwkA13 ILE 38 HA 0.01 0.20 0.35 -0.75 4.18 3.98 1pwkA13 ILE 38 HB 0.02 0.04 -0.12 -0.04 1.89 1.80 1pwkA13 ILE 38 HG12 0.07 -0.38 -0.54 -0.04 1.49 0.60 1pwkA13 ILE 38 HG13 0.08 0.20 -0.11 -0.04 1.21 1.33 1pwkA13 ILE 38 HG23 0.06 0.02 -0.13 -0.04 0.93 0.84 1pwkA13 ILE 38 HD13 0.18 -0.07 -0.32 -0.04 0.88 0.63 1pwkA13 ALA 39 H -0.03 0.07 -0.51 -0.55 8.40 7.38 1pwkA13 ALA 39 HA -0.08 0.10 0.44 -0.75 4.34 4.05 1pwkA13 ALA 39 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 1pwkA13 ALA 40 H -0.05 0.04 -0.54 -0.55 8.40 7.31 1pwkA13 ALA 40 HA -0.05 0.10 0.55 -0.75 4.34 4.18 1pwkA13 ALA 40 HB3 -0.04 0.05 0.18 -0.04 1.41 1.56 1pwkA13 TYR 41 H -0.03 0.20 -0.57 -0.55 8.29 7.33 1pwkA13 TYR 41 HA -0.18 0.12 0.60 -0.75 4.56 4.35 1pwkA13 TYR 41 HB2 -0.79 0.07 0.08 -0.04 3.06 2.38 1pwkA13 TYR 41 HB3 -0.31 0.05 0.12 -0.04 2.98 2.80 1pwkA13 TYR 41 HD2 -0.17 -0.04 0.09 -0.04 7.15 6.99 1pwkA13 TYR 41 HE2 0.14 0.02 -0.10 -0.04 6.85 6.87 1pwkA13 ILE 42 H -0.06 0.26 -0.30 -0.55 8.25 7.60 1pwkA13 ILE 42 HA -0.11 0.14 0.55 -0.75 4.18 4.01 1pwkA13 ILE 42 HB -0.16 0.04 0.09 -0.04 1.89 1.82 1pwkA13 ILE 42 HG12 -0.09 -0.02 -0.15 -0.04 1.49 1.19 1pwkA13 ILE 42 HG13 -0.12 0.12 0.06 -0.04 1.21 1.23 1pwkA13 ILE 42 HG23 -0.38 -0.03 -0.11 -0.04 0.93 0.37 1pwkA13 ILE 42 HD13 0.03 -0.04 -0.17 -0.04 0.88 0.66 1pwkA13 LYS 43 H -0.08 0.39 -0.21 -0.55 8.42 7.97 1pwkA13 LYS 43 HA -0.07 0.01 0.57 -0.75 4.32 4.08 1pwkA13 LYS 43 HB2 -0.07 0.23 0.26 -0.04 1.87 2.25 1pwkA13 LYS 43 HB3 -0.12 0.01 0.24 -0.04 1.79 1.89 1pwkA13 LYS 43 HG2 -0.06 0.05 0.42 -0.04 1.46 1.83 1pwkA13 LYS 43 HG3 -0.03 0.03 -0.05 -0.04 1.46 1.37 1pwkA13 LYS 43 HD2 -0.08 -0.05 0.05 -0.04 1.69 1.57 1pwkA13 LYS 43 HD3 -0.12 -0.02 0.04 -0.04 1.68 1.54 1pwkA13 LYS 43 HE2 -0.14 -0.05 -0.01 -0.04 2.99 2.74 1pwkA13 LYS 43 HE3 -0.17 -0.05 0.11 -0.04 2.99 2.84 1pwkA13 LYS 44 H 0.04 0.23 -0.45 -0.55 8.42 7.68 1pwkA13 LYS 44 HA 0.08 0.04 0.52 -0.75 4.32 4.21 1pwkA13 LYS 44 HB2 0.10 0.13 0.22 -0.04 1.87 2.28 1pwkA13 LYS 44 HB3 0.08 -0.03 0.04 -0.04 1.79 1.84 1pwkA13 LYS 44 HG2 0.02 -0.08 0.05 -0.04 1.46 1.42 1pwkA13 LYS 44 HG3 0.01 0.01 0.15 -0.04 1.46 1.58 1pwkA13 LYS 44 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 1pwkA13 LYS 44 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1pwkA13 LYS 44 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 1pwkA13 LYS 44 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 1pwkA13 GLU 45 H 0.12 0.15 -0.63 -0.55 8.60 7.69 1pwkA13 GLU 45 HA 0.12 0.08 0.39 -0.75 4.29 4.14 1pwkA13 GLU 45 HB2 -0.11 0.16 0.17 -0.04 2.09 2.27 1pwkA13 GLU 45 HB3 0.12 -0.05 0.15 -0.04 1.99 2.17 1pwkA13 GLU 45 HG2 -0.13 -0.04 -0.01 -0.04 2.34 2.12 1pwkA13 GLU 45 HG3 -0.07 -0.02 -0.22 -0.04 2.34 1.99 1pwkA13 PHE 46 H 0.35 0.24 -0.50 -0.55 8.34 7.88 1pwkA13 PHE 46 HA -0.05 0.16 0.48 -0.75 4.62 4.45 1pwkA13 PHE 46 HB2 -0.15 0.06 0.11 -0.04 3.15 3.12 1pwkA13 PHE 46 HB3 -0.81 -0.04 -0.14 -0.04 3.06 2.03 1pwkA13 PHE 46 HD2 -0.77 -0.01 -0.12 -0.04 7.28 6.34 1pwkA13 PHE 46 HE2 -0.30 -0.05 -0.12 -0.04 7.38 6.86 1pwkA13 PHE 46 HZ -0.15 -0.03 -0.17 -0.04 7.32 6.93 1pwkA13 ASP 47 H 0.34 0.53 -0.07 -0.55 8.40 8.65 1pwkA13 ASP 47 HA 0.38 0.00 0.28 -0.75 4.63 4.54 1pwkA13 ASP 47 HB2 0.11 -0.05 0.11 -0.04 2.71 2.84 1pwkA13 ASP 47 HB3 0.22 -0.13 0.17 -0.04 2.70 2.92 1pwkA13 LYS 48 H 0.16 0.32 -0.55 -0.55 8.42 7.79 1pwkA13 LYS 48 HA 0.09 0.08 0.57 -0.75 4.32 4.30 1pwkA13 LYS 48 HB2 0.10 0.18 0.11 -0.04 1.87 2.22 1pwkA13 LYS 48 HB3 0.07 -0.07 0.18 -0.04 1.79 1.94 1pwkA13 LYS 48 HG2 0.06 -0.07 0.02 -0.04 1.46 1.43 1pwkA13 LYS 48 HG3 0.09 -0.02 0.09 -0.04 1.46 1.58 1pwkA13 LYS 48 HD2 0.10 0.05 -0.07 -0.04 1.69 1.72 1pwkA13 LYS 48 HD3 0.07 -0.04 0.02 -0.04 1.68 1.68 1pwkA13 LYS 48 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1pwkA13 LYS 48 HE3 0.05 -0.05 0.03 -0.04 2.99 2.98 1pwkA13 LYS 49 H 0.17 0.05 -0.90 -0.55 8.42 7.18 1pwkA13 LYS 49 HA 0.06 0.03 0.26 -0.75 4.32 3.92 1pwkA13 LYS 49 HB2 0.02 -0.08 0.19 -0.04 1.87 1.96 1pwkA13 LYS 49 HB3 0.04 0.18 0.16 -0.04 1.79 2.13 1pwkA13 LYS 49 HG2 -0.01 -0.08 -0.07 -0.04 1.46 1.26 1pwkA13 LYS 49 HG3 0.05 -0.03 -0.49 -0.04 1.46 0.96 1pwkA13 LYS 49 HD2 -0.16 0.06 0.02 -0.04 1.69 1.56 1pwkA13 LYS 49 HD3 0.05 0.09 -0.35 -0.04 1.68 1.43 1pwkA13 LYS 49 HE2 -0.02 -0.01 0.12 -0.04 2.99 3.04 1pwkA13 LYS 49 HE3 -0.09 -0.04 0.00 -0.04 2.99 2.82 1pwkA13 TYR 50 H 0.23 -0.03 0.02 -0.55 8.29 7.96 1pwkA13 TYR 50 HA 0.10 0.08 0.61 -0.75 4.56 4.60 1pwkA13 TYR 50 HB2 0.06 0.06 -0.20 -0.04 3.06 2.94 1pwkA13 TYR 50 HB3 0.45 0.04 -0.07 -0.04 2.98 3.37 1pwkA13 TYR 50 HD2 0.16 0.08 -0.26 -0.04 7.15 7.10 1pwkA13 TYR 50 HE2 0.24 -0.06 -0.05 -0.04 6.85 6.94 1pwkA13 ASN 51 H 0.35 0.03 0.11 -0.55 8.53 8.48 1pwkA13 ASN 51 HA 0.13 0.05 0.42 -0.75 4.76 4.60 1pwkA13 ASN 51 HB2 0.31 0.02 0.20 -0.04 2.88 3.36 1pwkA13 ASN 51 HB3 0.10 0.03 0.08 -0.04 2.79 2.96 1pwkA13 ASN 51 HD21 0.04 -0.07 0.03 -0.04 7.03 6.99 1pwkA13 ASN 51 HD22 0.08 -0.05 0.07 -0.04 7.74 7.80 1pwkA13 PRO 52 HA -0.04 -0.12 0.46 -0.51 4.44 4.22 1pwkA13 PRO 52 HB2 -0.03 0.04 0.04 -0.04 2.28 2.28 1pwkA13 PRO 52 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 1pwkA13 PRO 52 HG2 0.02 0.04 0.11 -0.04 2.03 2.15 1pwkA13 PRO 52 HG3 0.04 0.06 0.13 -0.04 2.03 2.22 1pwkA13 PRO 52 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 1pwkA13 PRO 52 HD3 0.08 0.22 0.30 -0.04 3.65 4.21 1pwkA13 THR 53 H -0.30 0.15 0.17 -0.55 8.28 7.76 1pwkA13 THR 53 HA -0.16 -0.00 0.46 -0.75 4.39 3.93 1pwkA13 THR 53 HB -0.15 0.04 -0.03 -0.04 4.32 4.14 1pwkA13 THR 53 HG23 -0.16 0.03 0.03 -0.04 1.22 1.07 1pwkA13 TRP 54 H 0.02 0.17 0.17 -0.55 7.97 7.78 1pwkA13 TRP 54 HA -0.06 0.38 1.03 -0.75 4.62 5.22 1pwkA13 TRP 54 HB2 -0.15 0.00 0.16 -0.04 3.23 3.20 1pwkA13 TRP 54 HB3 -0.25 -0.07 -0.06 -0.04 3.23 2.81 1pwkA13 TRP 54 HD1 0.05 -0.09 -0.34 -0.04 7.22 6.80 1pwkA13 TRP 54 HE1 -0.21 0.08 -0.31 -0.04 10.20 9.72 1pwkA13 TRP 54 HE3 -0.12 -0.10 -0.54 -0.04 7.59 6.79 1pwkA13 TRP 54 HZ2 -1.04 0.05 -0.14 -0.04 7.44 6.26 1pwkA13 TRP 54 HZ3 -0.26 0.04 -0.21 -0.04 7.13 6.66 1pwkA13 TRP 54 HH2 -1.42 -0.01 -0.14 -0.04 7.19 5.59 1pwkA13 HIS 55 H -0.07 0.89 0.36 -0.55 8.41 9.04 1pwkA13 HIS 55 HA -0.27 0.18 0.80 -0.75 4.63 4.59 1pwkA13 HIS 55 HB2 -2.15 -0.01 0.25 -0.04 3.26 1.30 1pwkA13 HIS 55 HB3 -0.58 0.01 0.16 -0.04 3.20 2.75 1pwkA13 HIS 55 HD2 -0.23 0.15 0.05 -0.04 6.97 6.89 1pwkA13 HIS 55 HE1 -0.04 0.03 -0.04 -0.04 7.75 7.65 1pwkA13 CYS 56 H -0.18 0.27 -0.25 -0.55 8.50 7.79 1pwkA13 CYS 56 HA -0.23 0.16 0.50 -0.75 4.58 4.26 1pwkA13 CYS 56 HB2 -0.34 -0.05 -0.08 -0.04 2.97 2.46 1pwkA13 CYS 56 HB3 -0.20 0.09 0.13 -0.04 2.97 2.95 1pwkA13 ILE 57 H -0.16 0.77 0.49 -0.55 8.25 8.80 1pwkA13 ILE 57 HA -0.13 0.14 0.94 -0.75 4.18 4.38 1pwkA13 ILE 57 HB -0.10 -0.01 0.14 -0.04 1.89 1.88 1pwkA13 ILE 57 HG12 -0.10 -0.02 -0.18 -0.04 1.49 1.14 1pwkA13 ILE 57 HG13 -0.14 0.38 0.01 -0.04 1.21 1.42 1pwkA13 ILE 57 HG23 -0.20 0.02 0.11 -0.04 0.93 0.82 1pwkA13 ILE 57 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 1pwkA13 VAL 58 H -0.16 0.20 0.25 -0.55 8.24 7.98 1pwkA13 VAL 58 HA -0.08 0.24 1.04 -0.75 4.13 4.56 1pwkA13 VAL 58 HB -0.05 0.00 -0.10 -0.04 2.12 1.93 1pwkA13 VAL 58 HG13 -0.07 0.05 0.03 -0.04 0.97 0.94 1pwkA13 VAL 58 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 1pwkA13 GLY 59 H 0.02 0.26 0.27 -0.55 8.43 8.44 1pwkA13 GLY 59 HA2 -0.20 0.13 0.60 -0.51 4.01 4.03 1pwkA13 GLY 59 HA3 -0.76 0.01 0.36 -0.51 4.01 3.10 1pwkA13 ARG 60 H 0.09 0.19 0.10 -0.55 8.46 8.28 1pwkA13 ARG 60 HA 0.16 0.27 1.01 -0.75 4.34 5.03 1pwkA13 ARG 60 HB2 0.07 -0.02 0.18 -0.04 1.90 2.10 1pwkA13 ARG 60 HB3 0.08 0.11 0.13 -0.04 1.80 2.08 1pwkA13 ARG 60 HG2 0.05 0.05 -0.01 -0.04 1.67 1.72 1pwkA13 ARG 60 HG3 0.07 0.05 -0.08 -0.04 1.67 1.68 1pwkA13 ARG 60 HD2 0.03 0.05 -0.10 -0.04 3.22 3.16 1pwkA13 ARG 60 HD3 0.04 -0.27 -0.40 -0.04 3.22 2.54 1pwkA13 SER 61 H 0.33 0.21 -0.20 -0.55 8.46 8.26 1pwkA13 SER 61 HA 0.14 -0.04 0.18 -0.75 4.49 4.02 1pwkA13 SER 61 HB2 0.04 0.07 -0.02 -0.04 3.95 4.00 1pwkA13 SER 61 HB3 0.06 0.13 -0.12 -0.04 3.93 3.96 1pwkA13 GLY 62 H 0.44 -0.14 -0.51 -0.55 8.43 7.67 1pwkA13 GLY 62 HA2 0.13 0.23 0.50 -0.51 4.01 4.35 1pwkA13 GLY 62 HA3 0.21 -0.06 0.25 -0.51 4.01 3.90 1pwkA13 ASN 63 H 0.47 -0.02 -0.05 -0.55 8.53 8.38 1pwkA13 ASN 63 HA 0.08 0.06 0.21 -0.75 4.76 4.36 1pwkA13 ASN 63 HB2 0.09 -0.06 0.17 -0.04 2.88 3.04 1pwkA13 ASN 63 HB3 0.08 0.39 0.29 -0.04 2.79 3.51 1pwkA13 ASN 63 HD21 0.05 -0.00 -0.06 -0.04 7.03 6.98 1pwkA13 ASN 63 HD22 0.03 0.04 -0.02 -0.04 7.74 7.76 1pwkA13 PHE 64 H -0.14 0.16 -0.04 -0.55 8.34 7.76 1pwkA13 PHE 64 HA 0.17 0.25 0.86 -0.75 4.62 5.15 1pwkA13 PHE 64 HB2 -0.11 0.07 0.14 -0.04 3.15 3.21 1pwkA13 PHE 64 HB3 0.04 0.06 -0.04 -0.04 3.06 3.08 1pwkA13 PHE 64 HD2 -0.05 -0.14 -0.01 -0.04 7.28 7.03 1pwkA13 PHE 64 HE2 -0.05 -0.09 -0.17 -0.04 7.38 7.02 1pwkA13 PHE 64 HZ 0.10 0.09 0.04 -0.04 7.32 7.51 1pwkA13 GLY 65 H 0.05 0.15 -0.26 -0.55 8.43 7.83 1pwkA13 GLY 65 HA2 -0.13 0.21 0.77 -0.51 4.01 4.34 1pwkA13 GLY 65 HA3 -0.06 0.11 0.22 -0.51 4.01 3.76 1pwkA13 SER 66 H 0.20 0.07 -0.03 -0.55 8.46 8.15 1pwkA13 SER 66 HA 0.04 0.28 0.89 -0.75 4.49 4.95 1pwkA13 SER 66 HB2 0.04 0.07 0.17 -0.04 3.95 4.19 1pwkA13 SER 66 HB3 0.05 0.03 -0.05 -0.04 3.93 3.92 1pwkA13 TYR 67 H -0.01 -0.16 -0.20 -0.55 8.29 7.37 1pwkA13 TYR 67 HA -0.19 0.10 0.32 -0.75 4.56 4.03 1pwkA13 TYR 67 HB2 -0.13 0.02 0.17 -0.04 3.06 3.09 1pwkA13 TYR 67 HB3 -0.07 0.29 -0.06 -0.04 2.98 3.10 1pwkA13 TYR 67 HD2 -0.01 -0.17 -0.18 -0.04 7.15 6.74 1pwkA13 TYR 67 HE2 0.07 0.16 0.08 -0.04 6.85 7.11 1pwkA13 VAL 68 H -0.33 -0.07 -0.08 -0.55 8.24 7.21 1pwkA13 VAL 68 HA -0.65 0.24 0.54 -0.75 4.13 3.50 1pwkA13 VAL 68 HB -0.28 -0.01 -0.06 -0.04 2.12 1.74 1pwkA13 VAL 68 HG13 -0.06 0.02 0.03 -0.04 0.97 0.91 1pwkA13 VAL 68 HG23 -0.27 -0.02 -0.19 -0.04 0.95 0.42 1pwkA13 THR 69 H -0.43 -0.02 -0.41 -0.55 8.28 6.87 1pwkA13 THR 69 HA -0.58 0.06 0.31 -0.75 4.39 3.43 1pwkA13 THR 69 HB -0.27 0.01 0.03 -0.04 4.32 4.05 1pwkA13 THR 69 HG23 -0.19 -0.00 -0.05 -0.04 1.22 0.94 1pwkA13 HIS 70 H -0.51 0.12 -0.21 -0.55 8.41 7.26 1pwkA13 HIS 70 HA -0.17 0.04 0.22 -0.75 4.63 3.96 1pwkA13 HIS 70 HB2 -0.52 0.17 -0.29 -0.04 3.26 2.58 1pwkA13 HIS 70 HB3 -0.23 0.04 0.10 -0.04 3.20 3.06 1pwkA13 HIS 70 HD2 -0.57 0.13 -0.13 -0.04 6.97 6.35 1pwkA13 HIS 70 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.66 1pwkA13 GLU 71 H -0.20 -0.20 -0.94 -0.55 8.60 6.71 1pwkA13 GLU 71 HA -0.10 -0.10 0.18 -0.75 4.29 3.52 1pwkA13 GLU 71 HB2 -0.06 0.37 0.05 -0.04 2.09 2.41 1pwkA13 GLU 71 HB3 -0.04 0.02 0.15 -0.04 1.99 2.07 1pwkA13 GLU 71 HG2 -0.03 0.04 -0.08 -0.04 2.34 2.22 1pwkA13 GLU 71 HG3 -0.05 -0.04 -0.06 -0.04 2.34 2.16 1pwkA13 THR 72 H -0.27 0.12 -0.04 -0.55 8.28 7.54 1pwkA13 THR 72 HA -0.11 0.26 0.43 -0.75 4.39 4.22 1pwkA13 THR 72 HB -0.54 0.21 0.06 -0.04 4.32 4.01 1pwkA13 THR 72 HG23 -0.64 -0.10 -0.00 -0.04 1.22 0.43 1pwkA13 LYS 73 H -0.02 -0.01 -0.04 -0.55 8.42 7.79 1pwkA13 LYS 73 HA 0.12 -0.05 0.26 -0.75 4.32 3.90 1pwkA13 LYS 73 HB2 0.07 0.41 -0.12 -0.04 1.87 2.18 1pwkA13 LYS 73 HB3 0.09 -0.04 0.21 -0.04 1.79 2.00 1pwkA13 LYS 73 HG2 0.03 0.04 -0.08 -0.04 1.46 1.41 1pwkA13 LYS 73 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.37 1pwkA13 LYS 73 HD2 -0.01 -0.23 -0.36 -0.04 1.69 1.04 1pwkA13 LYS 73 HD3 -0.01 0.52 -0.61 -0.04 1.68 1.53 1pwkA13 LYS 73 HE2 -0.03 -0.10 -0.06 -0.04 2.99 2.76 1pwkA13 LYS 73 HE3 -0.01 0.07 -0.07 -0.04 2.99 2.94 1pwkA13 HIS 74 H 0.36 -0.03 -0.55 -0.55 8.41 7.64 1pwkA13 HIS 74 HA 0.29 0.04 0.45 -0.75 4.63 4.66 1pwkA13 HIS 74 HB2 0.20 0.30 0.18 -0.04 3.26 3.90 1pwkA13 HIS 74 HB3 0.23 0.03 -0.02 -0.04 3.20 3.41 1pwkA13 HIS 74 HD2 0.30 0.05 0.01 -0.04 6.97 7.28 1pwkA13 HIS 74 HE1 0.16 -0.17 -0.04 -0.04 7.75 7.65 1pwkA13 PHE 75 H 0.45 0.24 0.20 -0.55 8.34 8.68 1pwkA13 PHE 75 HA 0.30 0.11 0.50 -0.75 4.62 4.78 1pwkA13 PHE 75 HB2 0.28 0.17 0.21 -0.04 3.15 3.77 1pwkA13 PHE 75 HB3 0.32 0.09 0.01 -0.04 3.06 3.44 1pwkA13 PHE 75 HD2 0.14 -0.04 -0.29 -0.04 7.28 7.04 1pwkA13 PHE 75 HE2 0.05 0.02 -0.17 -0.04 7.38 7.23 1pwkA13 PHE 75 HZ 0.03 0.03 -0.14 -0.04 7.32 7.19 1pwkA13 ILE 76 H 0.26 0.77 0.35 -0.55 8.25 9.08 1pwkA13 ILE 76 HA -0.21 0.10 0.73 -0.75 4.18 4.05 1pwkA13 ILE 76 HB -0.00 -0.04 -0.06 -0.04 1.89 1.74 1pwkA13 ILE 76 HG12 0.15 0.01 -0.23 -0.04 1.49 1.37 1pwkA13 ILE 76 HG13 0.06 0.11 0.16 -0.04 1.21 1.50 1pwkA13 ILE 76 HG23 -0.04 -0.04 -0.07 -0.04 0.93 0.75 1pwkA13 ILE 76 HD13 0.22 -0.02 -0.12 -0.04 0.88 0.92 1pwkA13 TYR 77 H 0.01 0.73 0.35 -0.55 8.29 8.82 1pwkA13 TYR 77 HA -0.24 0.28 0.97 -0.75 4.56 4.82 1pwkA13 TYR 77 HB2 0.02 0.03 -0.16 -0.04 3.06 2.91 1pwkA13 TYR 77 HB3 -0.13 -0.21 0.23 -0.04 2.98 2.83 1pwkA13 TYR 77 HD2 -0.20 0.13 0.02 -0.04 7.15 7.06 1pwkA13 TYR 77 HE2 -0.15 -0.05 -0.15 -0.04 6.85 6.45 1pwkA13 PHE 78 H -0.40 0.61 0.31 -0.55 8.34 8.31 1pwkA13 PHE 78 HA -0.30 0.07 1.01 -0.75 4.62 4.64 1pwkA13 PHE 78 HB2 -0.04 0.08 -0.07 -0.04 3.15 3.07 1pwkA13 PHE 78 HB3 -0.06 -0.04 -0.12 -0.04 3.06 2.80 1pwkA13 PHE 78 HD2 0.00 0.02 -0.41 -0.04 7.28 6.85 1pwkA13 PHE 78 HE2 -0.03 -0.01 -0.18 -0.04 7.38 7.11 1pwkA13 PHE 78 HZ -0.05 0.04 -0.18 -0.04 7.32 7.08 1pwkA13 TYR 79 H 0.08 0.51 0.10 -0.55 8.29 8.42 1pwkA13 TYR 79 HA 0.16 0.18 1.00 -0.75 4.56 5.15 1pwkA13 TYR 79 HB2 0.03 0.01 0.19 -0.04 3.06 3.25 1pwkA13 TYR 79 HB3 0.06 0.05 0.00 -0.04 2.98 3.05 1pwkA13 TYR 79 HD2 0.01 0.13 -0.03 -0.04 7.15 7.22 1pwkA13 TYR 79 HE2 -0.09 -0.03 -0.10 -0.04 6.85 6.59 1pwkA13 LEU 80 H 0.29 0.72 0.11 -0.55 8.37 8.94 1pwkA13 LEU 80 HA 0.15 0.18 0.72 -0.75 4.35 4.64 1pwkA13 LEU 80 HB2 0.17 -0.11 0.19 -0.04 1.64 1.85 1pwkA13 LEU 80 HB3 0.12 0.04 0.06 -0.04 1.64 1.82 1pwkA13 LEU 80 HG 0.23 0.08 -0.28 -0.04 1.64 1.63 1pwkA13 LEU 80 HD13 0.41 -0.01 -0.39 -0.04 0.93 0.90 1pwkA13 LEU 80 HD23 0.19 0.00 -0.10 -0.04 0.89 0.94 1pwkA13 GLY 81 H 0.10 1.08 0.14 -0.55 8.43 9.21 1pwkA13 GLY 81 HA2 0.04 0.18 0.52 -0.51 4.01 4.24 1pwkA13 GLY 81 HA3 0.05 0.01 0.52 -0.51 4.01 4.08 1pwkA13 GLN 82 H 0.08 0.54 0.37 -0.55 8.47 8.91 1pwkA13 GLN 82 HA 0.01 0.21 0.83 -0.75 4.36 4.66 1pwkA13 GLN 82 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 1pwkA13 GLN 82 HB3 0.02 0.04 -0.06 -0.04 2.02 1.98 1pwkA13 GLN 82 HG2 0.05 0.00 0.10 -0.04 2.40 2.51 1pwkA13 GLN 82 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.28 1pwkA13 GLN 82 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.89 1pwkA13 GLN 82 HE22 0.03 0.00 -0.02 -0.04 7.69 7.67 1pwkA13 VAL 83 H 0.12 0.29 0.16 -0.55 8.24 8.26 1pwkA13 VAL 83 HA 0.16 0.20 0.86 -0.75 4.13 4.61 1pwkA13 VAL 83 HB 0.16 -0.04 0.11 -0.04 2.12 2.31 1pwkA13 VAL 83 HG13 0.12 0.03 0.03 -0.04 0.97 1.10 1pwkA13 VAL 83 HG23 0.09 0.04 0.05 -0.04 0.95 1.08 1pwkA13 ALA 84 H 0.29 0.69 0.41 -0.55 8.40 9.24 1pwkA13 ALA 84 HA 0.42 0.22 0.99 -0.75 4.34 5.22 1pwkA13 ALA 84 HB3 0.65 -0.03 -0.04 -0.04 1.41 1.95 1pwkA13 ILE 85 H -0.03 0.65 0.32 -0.55 8.25 8.65 1pwkA13 ILE 85 HA -0.07 0.31 1.22 -0.75 4.18 4.88 1pwkA13 ILE 85 HB -0.62 0.01 0.06 -0.04 1.89 1.30 1pwkA13 ILE 85 HG12 -0.06 0.09 -0.08 -0.04 1.49 1.40 1pwkA13 ILE 85 HG13 0.04 -0.13 -0.15 -0.04 1.21 0.92 1pwkA13 ILE 85 HG23 -0.44 -0.01 -0.21 -0.04 0.93 0.23 1pwkA13 ILE 85 HD13 0.14 0.00 -0.16 -0.04 0.88 0.82 1pwkA13 LEU 86 H -0.17 0.77 0.35 -0.55 8.37 8.77 1pwkA13 LEU 86 HA -0.18 0.18 1.05 -0.75 4.35 4.65 1pwkA13 LEU 86 HB2 0.01 0.04 0.04 -0.04 1.64 1.69 1pwkA13 LEU 86 HB3 -0.49 -0.01 -0.11 -0.04 1.64 0.98 1pwkA13 LEU 86 HG 0.06 0.01 0.20 -0.04 1.64 1.87 1pwkA13 LEU 86 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 1pwkA13 LEU 86 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1pwkA13 LEU 87 H -0.08 0.36 0.15 -0.55 8.37 8.26 1pwkA13 LEU 87 HA -0.18 0.17 0.69 -0.75 4.35 4.27 1pwkA13 LEU 87 HB2 -0.36 0.01 -0.09 -0.04 1.64 1.15 1pwkA13 LEU 87 HB3 -0.27 -0.04 0.05 -0.04 1.64 1.35 1pwkA13 LEU 87 HG -0.19 -0.05 -0.17 -0.04 1.64 1.20 1pwkA13 LEU 87 HD13 -1.59 0.00 -0.15 -0.04 0.93 -0.85 1pwkA13 LEU 87 HD23 -0.64 -0.00 -0.39 -0.04 0.89 -0.18 1pwkA13 PHE 88 H -0.28 0.21 0.04 -0.55 8.34 7.76 1pwkA13 PHE 88 HA 0.48 0.15 1.00 -0.75 4.62 5.50 1pwkA13 PHE 88 HB2 0.01 0.07 0.05 -0.04 3.15 3.24 1pwkA13 PHE 88 HB3 0.13 -0.04 -0.20 -0.04 3.06 2.91 1pwkA13 PHE 88 HD2 -0.09 -0.05 -0.42 -0.04 7.28 6.68 1pwkA13 PHE 88 HE2 -0.41 -0.03 -0.01 -0.04 7.38 6.89 1pwkA13 PHE 88 HZ -0.16 -0.02 0.01 -0.04 7.32 7.10 1pwkA13 LYS 89 H 0.37 0.57 0.29 -0.55 8.42 9.10 1pwkA13 LYS 89 HA -0.24 0.28 1.12 -0.75 4.32 4.72 1pwkA13 LYS 89 HB2 -2.06 -0.02 0.00 -0.04 1.87 -0.25 1pwkA13 LYS 89 HB3 -0.34 0.11 0.23 -0.04 1.79 1.75 1pwkA13 LYS 89 HG2 -0.43 0.04 0.02 -0.04 1.46 1.05 1pwkA13 LYS 89 HG3 -0.24 -0.27 -0.08 -0.04 1.46 0.84 1pwkA13 LYS 89 HD2 -0.34 -0.01 0.08 -0.04 1.69 1.39 1pwkA13 LYS 89 HD3 -0.49 0.20 0.23 -0.04 1.68 1.58 1pwkA13 LYS 89 HE2 -0.80 -0.07 -0.52 -0.04 2.99 1.56 1pwkA13 LYS 89 HE3 -2.48 -0.10 -0.22 -0.04 2.99 0.16 1pwkA13 SER 90 H 0.02 0.20 0.11 -0.55 8.46 8.24 1pwkA13 SER 90 HA -0.07 0.22 0.55 -0.75 4.49 4.44 1pwkA13 SER 90 HB2 -0.15 0.08 0.18 -0.04 3.95 4.02 1pwkA13 SER 90 HB3 -0.13 -0.04 0.03 -0.04 3.93 3.75 1pwkA13 GLY 91 H -0.10 0.09 -0.91 -0.55 8.43 6.97 1pwkA13 GLY 91 HA2 -0.05 0.13 0.45 -0.51 4.01 4.03 1pwkA13 GLY 91 HA3 -0.08 0.04 0.16 -0.51 4.01 3.61