============================================================================= 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 -0.735 4.635 -11.557 -99.200 -91.000 TYR 41 0.840 1.656 -0.489 -9.104 -99.200 -91.000 PHE 46 1.000 -0.449 -7.746 -2.374 -99.200 -91.000 TYR 50 0.840 1.192 -12.209 -3.441 -99.200 -91.000 TRP 54 1.040 -4.616 -10.610 -2.957 -99.200 -91.000 TRP6 54 1.020 -3.772 -11.169 -0.831 -99.200 -91.000 HIS 55 0.900 -11.964 -8.029 -1.730 -99.200 -91.000 PHE 64 1.000 -10.237 3.423 6.131 -99.200 -91.000 TYR 67 0.840 -15.921 -3.776 12.236 -99.200 -91.000 HIS 70 0.900 -16.538 -8.752 6.718 -99.200 -91.000 HIS 74 0.900 -3.570 -16.171 6.012 -99.200 -91.000 PHE 75 1.000 -6.847 -9.088 9.181 -99.200 -91.000 TYR 77 0.840 -5.422 -0.183 8.518 -99.200 -91.000 PHE 78 1.000 1.164 -0.612 4.238 -99.200 -91.000 TYR 79 0.840 -2.489 3.932 10.519 -99.200 -91.000 PHE 88 1.000 -10.186 -7.219 2.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwkA19 MET 1 HA 0.00 -0.14 0.18 -0.75 4.52 3.81 1pwkA19 MET 1 HB2 0.00 0.01 0.05 -0.04 2.15 2.17 1pwkA19 MET 1 HB3 0.00 0.02 0.12 -0.04 2.03 2.13 1pwkA19 MET 1 HG2 0.00 -0.01 -0.20 -0.04 2.63 2.38 1pwkA19 MET 1 HG3 0.00 -0.06 -0.03 -0.04 2.56 2.44 1pwkA19 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1pwkA19 SER 2 H 0.00 0.05 -0.07 -0.55 8.46 7.90 1pwkA19 SER 2 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1pwkA19 SER 2 HB2 0.00 -0.00 0.00 -0.04 3.95 3.91 1pwkA19 SER 2 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 1pwkA19 ASP 3 H 0.01 0.10 0.04 -0.55 8.40 7.99 1pwkA19 ASP 3 HA 0.01 -0.06 0.44 -0.75 4.63 4.27 1pwkA19 ASP 3 HB2 0.01 0.01 -0.04 -0.04 2.71 2.64 1pwkA19 ASP 3 HB3 0.01 0.30 0.16 -0.04 2.70 3.13 1pwkA19 ARG 4 H 0.01 0.11 0.08 -0.55 8.46 8.11 1pwkA19 ARG 4 HA 0.02 0.32 0.87 -0.75 4.34 4.79 1pwkA19 ARG 4 HB2 0.01 0.05 0.19 -0.04 1.90 2.11 1pwkA19 ARG 4 HB3 0.01 0.08 -0.09 -0.04 1.80 1.76 1pwkA19 ARG 4 HG2 0.01 0.07 -0.01 -0.04 1.67 1.70 1pwkA19 ARG 4 HG3 0.01 -0.16 -0.01 -0.04 1.67 1.47 1pwkA19 ARG 4 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1pwkA19 ARG 4 HD3 0.01 -0.03 -0.35 -0.04 3.22 2.81 1pwkA19 LYS 5 H 0.03 0.01 -0.04 -0.55 8.42 7.87 1pwkA19 LYS 5 HA 0.03 0.31 0.93 -0.75 4.32 4.83 1pwkA19 LYS 5 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1pwkA19 LYS 5 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 1pwkA19 LYS 5 HG2 0.02 0.07 0.00 -0.04 1.46 1.51 1pwkA19 LYS 5 HG3 0.03 -0.11 0.10 -0.04 1.46 1.44 1pwkA19 LYS 5 HD2 0.05 0.07 -0.05 -0.04 1.69 1.71 1pwkA19 LYS 5 HD3 0.05 0.01 -0.42 -0.04 1.68 1.28 1pwkA19 LYS 5 HE2 0.03 -0.02 -0.32 -0.04 2.99 2.63 1pwkA19 LYS 5 HE3 0.02 -0.04 -0.45 -0.04 2.99 2.48 1pwkA19 ALA 6 H 0.05 -0.02 0.03 -0.55 8.40 7.92 1pwkA19 ALA 6 HA 0.10 0.10 0.61 -0.75 4.34 4.39 1pwkA19 ALA 6 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 1pwkA19 VAL 7 H 0.12 0.17 0.03 -0.55 8.24 8.01 1pwkA19 VAL 7 HA -0.01 0.22 0.95 -0.75 4.13 4.53 1pwkA19 VAL 7 HB 0.09 -0.09 0.13 -0.04 2.12 2.22 1pwkA19 VAL 7 HG13 -0.09 0.05 -0.08 -0.04 0.97 0.80 1pwkA19 VAL 7 HG23 0.06 0.06 -0.26 -0.04 0.95 0.77 1pwkA19 ILE 8 H -0.03 0.23 0.07 -0.55 8.25 7.97 1pwkA19 ILE 8 HA 0.01 -0.15 0.63 -0.75 4.18 3.91 1pwkA19 ILE 8 HB -0.05 0.05 0.07 -0.04 1.89 1.93 1pwkA19 ILE 8 HG12 0.01 -0.05 0.03 -0.04 1.49 1.45 1pwkA19 ILE 8 HG13 0.00 0.03 0.05 -0.04 1.21 1.25 1pwkA19 ILE 8 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.75 1pwkA19 ILE 8 HD13 -0.06 0.01 -0.00 -0.04 0.88 0.79 1pwkA19 LYS 9 H -0.14 0.44 0.56 -0.55 8.42 8.73 1pwkA19 LYS 9 HA -0.20 0.22 0.93 -0.75 4.32 4.52 1pwkA19 LYS 9 HB2 -0.71 0.02 -0.05 -0.04 1.87 1.09 1pwkA19 LYS 9 HB3 -0.09 -0.05 0.04 -0.04 1.79 1.64 1pwkA19 LYS 9 HG2 0.40 -0.14 -0.09 -0.04 1.46 1.59 1pwkA19 LYS 9 HG3 0.20 -0.00 -0.26 -0.04 1.46 1.35 1pwkA19 LYS 9 HD2 -0.06 0.08 0.09 -0.04 1.69 1.76 1pwkA19 LYS 9 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 1pwkA19 LYS 9 HE2 0.04 0.05 -0.01 -0.04 2.99 3.02 1pwkA19 LYS 9 HE3 0.13 -0.07 -0.05 -0.04 2.99 2.96 1pwkA19 ASN 10 H 0.10 0.60 0.42 -0.55 8.53 9.10 1pwkA19 ASN 10 HA -0.00 0.26 0.87 -0.75 4.76 5.13 1pwkA19 ASN 10 HB2 0.12 0.04 -0.15 -0.04 2.88 2.86 1pwkA19 ASN 10 HB3 0.16 -0.07 -0.09 -0.04 2.79 2.74 1pwkA19 ASN 10 HD21 -0.13 0.04 -0.01 -0.04 7.03 6.90 1pwkA19 ASN 10 HD22 -0.02 0.14 0.10 -0.04 7.74 7.92 1pwkA19 ALA 11 H -0.12 0.24 0.08 -0.55 8.40 8.06 1pwkA19 ALA 11 HA -0.10 0.03 0.62 -0.75 4.34 4.13 1pwkA19 ALA 11 HB3 -0.04 -0.00 -0.02 -0.04 1.41 1.31 1pwkA19 ASP 12 H -0.16 0.33 0.15 -0.55 8.40 8.17 1pwkA19 ASP 12 HA -0.03 0.25 0.85 -0.75 4.63 4.95 1pwkA19 ASP 12 HB2 -0.16 -0.09 0.22 -0.04 2.71 2.64 1pwkA19 ASP 12 HB3 0.02 0.07 0.23 -0.04 2.70 2.99 1pwkA19 MET 13 H -0.01 0.17 0.01 -0.55 8.47 8.09 1pwkA19 MET 13 HA -0.06 0.34 0.86 -0.75 4.52 4.91 1pwkA19 MET 13 HB2 -0.01 -0.11 0.14 -0.04 2.15 2.13 1pwkA19 MET 13 HB3 0.11 0.11 -0.09 -0.04 2.03 2.12 1pwkA19 MET 13 HG2 0.03 -0.03 -0.10 -0.04 2.63 2.49 1pwkA19 MET 13 HG3 0.01 -0.21 -0.09 -0.04 2.56 2.23 1pwkA19 MET 13 HE3 0.33 0.03 -0.35 -0.04 2.10 2.08 1pwkA19 SER 14 H -0.10 0.21 0.15 -0.55 8.46 8.16 1pwkA19 SER 14 HA -0.04 0.19 0.38 -0.75 4.49 4.26 1pwkA19 SER 14 HB2 -0.03 -0.13 0.10 -0.04 3.95 3.84 1pwkA19 SER 14 HB3 -0.02 0.08 0.13 -0.04 3.93 4.08 1pwkA19 GLU 15 H -0.02 -0.07 -0.64 -0.55 8.60 7.32 1pwkA19 GLU 15 HA -0.03 -0.02 0.30 -0.75 4.29 3.79 1pwkA19 GLU 15 HB2 -0.02 0.26 0.51 -0.04 2.09 2.80 1pwkA19 GLU 15 HB3 -0.03 -0.03 0.10 -0.04 1.99 1.99 1pwkA19 GLU 15 HG2 -0.02 -0.07 -0.06 -0.04 2.34 2.14 1pwkA19 GLU 15 HG3 -0.02 0.11 -0.57 -0.04 2.34 1.82 1pwkA19 ASP 16 H -0.02 0.24 -0.59 -0.55 8.40 7.49 1pwkA19 ASP 16 HA -0.01 0.15 0.36 -0.75 4.63 4.38 1pwkA19 ASP 16 HB2 0.02 -0.02 0.00 -0.04 2.71 2.66 1pwkA19 ASP 16 HB3 0.02 0.08 0.07 -0.04 2.70 2.83 1pwkA19 MET 17 H -0.03 -0.07 -0.54 -0.55 8.47 7.28 1pwkA19 MET 17 HA -0.05 0.24 0.64 -0.75 4.52 4.59 1pwkA19 MET 17 HB2 -0.01 -0.12 -0.04 -0.04 2.15 1.94 1pwkA19 MET 17 HB3 0.11 0.06 -0.10 -0.04 2.03 2.07 1pwkA19 MET 17 HG2 -0.42 0.06 -0.08 -0.04 2.63 2.15 1pwkA19 MET 17 HG3 -0.79 0.13 -0.08 -0.04 2.56 1.78 1pwkA19 MET 17 HE3 -0.04 -0.04 0.01 -0.04 2.10 1.99 1pwkA19 GLN 18 H -0.02 0.04 -0.24 -0.55 8.47 7.70 1pwkA19 GLN 18 HA -0.09 0.06 0.37 -0.75 4.36 3.94 1pwkA19 GLN 18 HB2 -0.07 0.19 0.06 -0.04 2.15 2.29 1pwkA19 GLN 18 HB3 -0.12 0.04 0.09 -0.04 2.02 1.99 1pwkA19 GLN 18 HG2 -0.03 -0.25 0.10 -0.04 2.40 2.18 1pwkA19 GLN 18 HG3 -0.04 0.13 0.04 -0.04 2.39 2.48 1pwkA19 GLN 18 HE21 -0.03 0.10 -0.01 -0.04 6.97 6.98 1pwkA19 GLN 18 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.67 1pwkA19 GLN 19 H -0.03 0.22 -0.62 -0.55 8.47 7.49 1pwkA19 GLN 19 HA -0.06 0.14 0.55 -0.75 4.36 4.24 1pwkA19 GLN 19 HB2 -0.02 0.12 0.11 -0.04 2.15 2.31 1pwkA19 GLN 19 HB3 -0.03 0.03 -0.00 -0.04 2.02 1.98 1pwkA19 GLN 19 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.29 1pwkA19 GLN 19 HG3 -0.03 0.16 -0.02 -0.04 2.39 2.45 1pwkA19 GLN 19 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1pwkA19 GLN 19 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1pwkA19 ASP 20 H -0.02 0.41 -0.03 -0.55 8.40 8.22 1pwkA19 ASP 20 HA -0.01 0.06 0.42 -0.75 4.63 4.35 1pwkA19 ASP 20 HB2 -0.08 0.08 0.15 -0.04 2.71 2.83 1pwkA19 ASP 20 HB3 -0.13 -0.01 0.12 -0.04 2.70 2.64 1pwkA19 ALA 21 H 0.05 0.30 -0.72 -0.55 8.40 7.48 1pwkA19 ALA 21 HA 0.34 0.06 0.43 -0.75 4.34 4.42 1pwkA19 ALA 21 HB3 0.04 -0.03 -0.02 -0.04 1.41 1.36 1pwkA19 VAL 22 H -0.13 0.45 -0.16 -0.55 8.24 7.85 1pwkA19 VAL 22 HA 0.02 0.03 0.35 -0.75 4.13 3.78 1pwkA19 VAL 22 HB -0.07 0.10 0.12 -0.04 2.12 2.23 1pwkA19 VAL 22 HG13 0.02 -0.01 0.00 -0.04 0.97 0.94 1pwkA19 VAL 22 HG23 -0.36 -0.02 0.10 -0.04 0.95 0.62 1pwkA19 ASP 23 H 0.03 0.36 -0.54 -0.55 8.40 7.71 1pwkA19 ASP 23 HA 0.04 0.08 0.61 -0.75 4.63 4.61 1pwkA19 ASP 23 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 1pwkA19 ASP 23 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 1pwkA19 CYS 24 H 0.13 0.72 -0.04 -0.55 8.50 8.76 1pwkA19 CYS 24 HA 0.23 0.00 0.36 -0.75 4.58 4.42 1pwkA19 CYS 24 HB2 0.40 -0.04 0.08 -0.04 2.97 3.36 1pwkA19 CYS 24 HB3 0.25 0.09 0.18 -0.04 2.97 3.45 1pwkA19 ALA 25 H 0.15 0.20 -1.03 -0.55 8.40 7.17 1pwkA19 ALA 25 HA 0.11 0.07 0.58 -0.75 4.34 4.34 1pwkA19 ALA 25 HB3 0.29 0.04 -0.00 -0.04 1.41 1.69 1pwkA19 THR 26 H 0.07 0.33 -0.11 -0.55 8.28 8.02 1pwkA19 THR 26 HA 0.03 0.08 0.59 -0.75 4.39 4.33 1pwkA19 THR 26 HB 0.02 0.02 0.25 -0.04 4.32 4.57 1pwkA19 THR 26 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1pwkA19 GLN 27 H -0.01 0.82 0.09 -0.55 8.47 8.82 1pwkA19 GLN 27 HA -0.08 0.11 0.56 -0.75 4.36 4.19 1pwkA19 GLN 27 HB2 -0.05 0.00 0.03 -0.04 2.15 2.09 1pwkA19 GLN 27 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1pwkA19 GLN 27 HG2 0.03 0.16 0.07 -0.04 2.40 2.62 1pwkA19 GLN 27 HG3 -0.17 0.03 -0.14 -0.04 2.39 2.06 1pwkA19 GLN 27 HE21 0.11 -0.10 -0.87 -0.04 6.97 6.07 1pwkA19 GLN 27 HE22 0.10 0.01 -0.12 -0.04 7.69 7.63 1pwkA19 ALA 28 H -0.18 0.27 -0.43 -0.55 8.40 7.51 1pwkA19 ALA 28 HA -0.67 0.04 0.47 -0.75 4.34 3.43 1pwkA19 ALA 28 HB3 -0.18 -0.02 0.14 -0.04 1.41 1.30 1pwkA19 MET 29 H -0.06 0.22 -0.51 -0.55 8.47 7.57 1pwkA19 MET 29 HA 0.00 0.28 0.62 -0.75 4.52 4.68 1pwkA19 MET 29 HB2 0.01 -0.01 0.17 -0.04 2.15 2.28 1pwkA19 MET 29 HB3 -0.00 0.04 0.20 -0.04 2.03 2.22 1pwkA19 MET 29 HG2 0.01 -0.09 0.02 -0.04 2.63 2.53 1pwkA19 MET 29 HG3 -0.00 0.00 -0.12 -0.04 2.56 2.40 1pwkA19 MET 29 HE3 0.01 -0.03 0.02 -0.04 2.10 2.06 1pwkA19 GLU 30 H -0.08 0.14 -0.46 -0.55 8.60 7.65 1pwkA19 GLU 30 HA -0.04 0.09 0.57 -0.75 4.29 4.15 1pwkA19 GLU 30 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 1pwkA19 GLU 30 HB3 -0.07 -0.02 0.18 -0.04 1.99 2.04 1pwkA19 GLU 30 HG2 -0.04 -0.05 -0.02 -0.04 2.34 2.18 1pwkA19 GLU 30 HG3 -0.06 0.01 -0.22 -0.04 2.34 2.03 1pwkA19 LYS 31 H -0.18 0.47 -0.14 -0.55 8.42 8.02 1pwkA19 LYS 31 HA -0.22 0.07 0.57 -0.75 4.32 3.99 1pwkA19 LYS 31 HB2 -0.23 -0.04 0.10 -0.04 1.87 1.66 1pwkA19 LYS 31 HB3 -0.44 0.04 0.12 -0.04 1.79 1.47 1pwkA19 LYS 31 HG2 -0.28 -0.04 -0.02 -0.04 1.46 1.08 1pwkA19 LYS 31 HG3 -1.13 -0.05 -0.13 -0.04 1.46 0.11 1pwkA19 LYS 31 HD2 -0.27 0.04 0.14 -0.04 1.69 1.55 1pwkA19 LYS 31 HD3 -0.16 -0.01 0.03 -0.04 1.68 1.50 1pwkA19 LYS 31 HE2 -0.29 -0.03 0.02 -0.04 2.99 2.65 1pwkA19 LYS 31 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.85 1pwkA19 TYR 32 H -0.10 0.39 -0.33 -0.55 8.29 7.70 1pwkA19 TYR 32 HA -0.02 0.07 0.82 -0.75 4.56 4.68 1pwkA19 TYR 32 HB2 -0.06 0.22 0.02 -0.04 3.06 3.20 1pwkA19 TYR 32 HB3 -0.00 -0.35 -0.04 -0.04 2.98 2.55 1pwkA19 TYR 32 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.10 1pwkA19 TYR 32 HE2 0.19 0.00 -0.03 -0.04 6.85 6.97 1pwkA19 ASN 33 H 0.13 0.10 0.09 -0.55 8.53 8.31 1pwkA19 ASN 33 HA 0.04 0.32 0.93 -0.75 4.76 5.30 1pwkA19 ASN 33 HB2 0.04 -0.06 0.06 -0.04 2.88 2.87 1pwkA19 ASN 33 HB3 0.02 -0.02 0.19 -0.04 2.79 2.94 1pwkA19 ASN 33 HD21 -0.00 0.05 -0.05 -0.04 7.03 7.00 1pwkA19 ASN 33 HD22 0.01 -0.07 -0.01 -0.04 7.74 7.63 1pwkA19 ILE 34 H 0.09 -0.02 -0.13 -0.55 8.25 7.64 1pwkA19 ILE 34 HA 0.02 0.28 0.70 -0.75 4.18 4.42 1pwkA19 ILE 34 HB -0.02 -0.42 0.17 -0.04 1.89 1.57 1pwkA19 ILE 34 HG12 0.06 0.08 0.01 -0.04 1.49 1.60 1pwkA19 ILE 34 HG13 0.05 -0.02 0.09 -0.04 1.21 1.29 1pwkA19 ILE 34 HG23 -0.00 0.07 0.15 -0.04 0.93 1.10 1pwkA19 ILE 34 HD13 -0.01 0.04 0.04 -0.04 0.88 0.91 1pwkA19 GLU 35 H -0.01 0.07 0.24 -0.55 8.60 8.35 1pwkA19 GLU 35 HA 0.01 0.28 0.91 -0.75 4.29 4.73 1pwkA19 GLU 35 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 1pwkA19 GLU 35 HB3 0.00 0.10 -0.04 -0.04 1.99 2.01 1pwkA19 GLU 35 HG2 -0.01 -0.07 0.10 -0.04 2.34 2.32 1pwkA19 GLU 35 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 1pwkA19 LYS 36 H -0.03 -0.05 0.22 -0.55 8.42 8.00 1pwkA19 LYS 36 HA -0.02 0.28 0.82 -0.75 4.32 4.64 1pwkA19 LYS 36 HB2 -0.05 -0.00 0.10 -0.04 1.87 1.88 1pwkA19 LYS 36 HB3 -0.04 0.10 0.10 -0.04 1.79 1.91 1pwkA19 LYS 36 HG2 -0.02 0.09 -0.00 -0.04 1.46 1.49 1pwkA19 LYS 36 HG3 -0.02 -0.11 0.02 -0.04 1.46 1.31 1pwkA19 LYS 36 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.66 1pwkA19 LYS 36 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 1pwkA19 LYS 36 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1pwkA19 LYS 36 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 1pwkA19 ASP 37 H -0.08 -0.03 -0.03 -0.55 8.40 7.71 1pwkA19 ASP 37 HA -0.20 0.25 0.69 -0.75 4.63 4.61 1pwkA19 ASP 37 HB2 -0.29 -0.07 0.03 -0.04 2.71 2.34 1pwkA19 ASP 37 HB3 -1.35 0.14 0.01 -0.04 2.70 1.46 1pwkA19 ILE 38 H -0.01 -0.01 -0.38 -0.55 8.25 7.31 1pwkA19 ILE 38 HA 0.10 0.20 0.39 -0.75 4.18 4.12 1pwkA19 ILE 38 HB 0.03 0.00 -0.10 -0.04 1.89 1.79 1pwkA19 ILE 38 HG12 0.04 -0.29 -0.30 -0.04 1.49 0.89 1pwkA19 ILE 38 HG13 0.03 0.16 -0.07 -0.04 1.21 1.30 1pwkA19 ILE 38 HG23 0.05 0.02 -0.09 -0.04 0.93 0.87 1pwkA19 ILE 38 HD13 0.09 -0.10 -0.30 -0.04 0.88 0.52 1pwkA19 ALA 39 H 0.02 0.05 -0.56 -0.55 8.40 7.36 1pwkA19 ALA 39 HA 0.05 0.14 0.44 -0.75 4.34 4.21 1pwkA19 ALA 39 HB3 0.01 0.10 0.08 -0.04 1.41 1.57 1pwkA19 ALA 40 H 0.01 0.01 -0.64 -0.55 8.40 7.23 1pwkA19 ALA 40 HA 0.01 0.13 0.65 -0.75 4.34 4.37 1pwkA19 ALA 40 HB3 -0.04 0.01 0.17 -0.04 1.41 1.51 1pwkA19 TYR 41 H 0.15 0.24 -0.42 -0.55 8.29 7.71 1pwkA19 TYR 41 HA 0.07 0.13 0.63 -0.75 4.56 4.64 1pwkA19 TYR 41 HB2 0.15 0.04 0.10 -0.04 3.06 3.32 1pwkA19 TYR 41 HB3 0.13 0.01 0.15 -0.04 2.98 3.23 1pwkA19 TYR 41 HD2 0.26 0.02 -0.24 -0.04 7.15 7.15 1pwkA19 TYR 41 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.82 1pwkA19 ILE 42 H 0.20 0.25 -0.31 -0.55 8.25 7.83 1pwkA19 ILE 42 HA 0.29 0.14 0.58 -0.75 4.18 4.44 1pwkA19 ILE 42 HB 0.08 0.05 0.08 -0.04 1.89 2.06 1pwkA19 ILE 42 HG12 0.23 -0.06 -0.22 -0.04 1.49 1.40 1pwkA19 ILE 42 HG13 0.23 0.02 0.03 -0.04 1.21 1.45 1pwkA19 ILE 42 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1pwkA19 ILE 42 HD13 0.11 -0.04 -0.14 -0.04 0.88 0.78 1pwkA19 LYS 43 H 0.07 0.24 -0.36 -0.55 8.42 7.82 1pwkA19 LYS 43 HA 0.05 -0.01 0.53 -0.75 4.32 4.14 1pwkA19 LYS 43 HB2 0.02 0.13 0.22 -0.04 1.87 2.20 1pwkA19 LYS 43 HB3 0.02 0.03 0.21 -0.04 1.79 2.01 1pwkA19 LYS 43 HG2 0.04 -0.07 -0.04 -0.04 1.46 1.35 1pwkA19 LYS 43 HG3 0.04 -0.00 0.14 -0.04 1.46 1.60 1pwkA19 LYS 43 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 1pwkA19 LYS 43 HD3 -0.12 0.01 0.10 -0.04 1.68 1.63 1pwkA19 LYS 43 HE2 -0.11 -0.06 0.16 -0.04 2.99 2.95 1pwkA19 LYS 43 HE3 -0.02 0.13 0.09 -0.04 2.99 3.15 1pwkA19 LYS 44 H 0.04 0.22 -0.50 -0.55 8.42 7.63 1pwkA19 LYS 44 HA 0.04 0.06 0.52 -0.75 4.32 4.19 1pwkA19 LYS 44 HB2 -0.06 0.15 0.19 -0.04 1.87 2.11 1pwkA19 LYS 44 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1pwkA19 LYS 44 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.39 1pwkA19 LYS 44 HG3 0.00 -0.01 0.13 -0.04 1.46 1.55 1pwkA19 LYS 44 HD2 -0.02 0.06 0.01 -0.04 1.69 1.71 1pwkA19 LYS 44 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 1pwkA19 LYS 44 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1pwkA19 LYS 44 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 1pwkA19 GLU 45 H 0.04 0.09 -0.70 -0.55 8.60 7.49 1pwkA19 GLU 45 HA -0.11 0.08 0.37 -0.75 4.29 3.88 1pwkA19 GLU 45 HB2 -0.07 0.23 0.21 -0.04 2.09 2.42 1pwkA19 GLU 45 HB3 0.26 -0.03 0.18 -0.04 1.99 2.36 1pwkA19 GLU 45 HG2 0.14 -0.04 0.02 -0.04 2.34 2.41 1pwkA19 GLU 45 HG3 -0.09 -0.03 -0.24 -0.04 2.34 1.94 1pwkA19 PHE 46 H 0.31 0.33 -0.40 -0.55 8.34 8.02 1pwkA19 PHE 46 HA -0.01 0.15 0.44 -0.75 4.62 4.45 1pwkA19 PHE 46 HB2 -0.41 0.06 0.10 -0.04 3.15 2.86 1pwkA19 PHE 46 HB3 -1.50 -0.01 -0.14 -0.04 3.06 1.38 1pwkA19 PHE 46 HD2 -1.40 0.05 -0.08 -0.04 7.28 5.81 1pwkA19 PHE 46 HE2 -0.37 -0.04 -0.13 -0.04 7.38 6.80 1pwkA19 PHE 46 HZ -0.13 0.02 -0.16 -0.04 7.32 7.01 1pwkA19 ASP 47 H 0.26 0.51 -0.07 -0.55 8.40 8.55 1pwkA19 ASP 47 HA 0.41 0.08 0.02 -0.75 4.63 4.40 1pwkA19 ASP 47 HB2 0.12 0.06 0.10 -0.04 2.71 2.95 1pwkA19 ASP 47 HB3 0.14 -0.02 0.01 -0.04 2.70 2.79 1pwkA19 LYS 48 H 0.06 0.35 -0.59 -0.55 8.42 7.67 1pwkA19 LYS 48 HA 0.02 0.10 0.62 -0.75 4.32 4.30 1pwkA19 LYS 48 HB2 -0.05 0.15 0.04 -0.04 1.87 1.96 1pwkA19 LYS 48 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.73 1pwkA19 LYS 48 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1pwkA19 LYS 48 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 1pwkA19 LYS 48 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.55 1pwkA19 LYS 48 HD3 -0.06 0.05 -0.05 -0.04 1.68 1.58 1pwkA19 LYS 48 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.92 1pwkA19 LYS 48 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1pwkA19 LYS 49 H -0.08 0.19 -0.50 -0.55 8.42 7.48 1pwkA19 LYS 49 HA -0.23 0.17 0.87 -0.75 4.32 4.38 1pwkA19 LYS 49 HB2 -0.59 0.13 0.19 -0.04 1.87 1.57 1pwkA19 LYS 49 HB3 -0.58 -0.11 0.21 -0.04 1.79 1.27 1pwkA19 LYS 49 HG2 -0.18 0.00 -0.19 -0.04 1.46 1.05 1pwkA19 LYS 49 HG3 -0.24 -0.10 0.02 -0.04 1.46 1.10 1pwkA19 LYS 49 HD2 -0.19 -0.07 0.03 -0.04 1.69 1.41 1pwkA19 LYS 49 HD3 -0.15 0.27 -0.05 -0.04 1.68 1.71 1pwkA19 LYS 49 HE2 -0.11 -0.06 -0.02 -0.04 2.99 2.75 1pwkA19 LYS 49 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 1pwkA19 TYR 50 H 0.06 0.04 -0.26 -0.55 8.29 7.58 1pwkA19 TYR 50 HA 0.10 0.02 0.50 -0.75 4.56 4.43 1pwkA19 TYR 50 HB2 0.43 0.06 -0.16 -0.04 3.06 3.36 1pwkA19 TYR 50 HB3 0.55 -0.07 -0.06 -0.04 2.98 3.37 1pwkA19 TYR 50 HD2 -0.31 -0.11 0.02 -0.04 7.15 6.71 1pwkA19 TYR 50 HE2 -1.00 -0.08 -0.05 -0.04 6.85 5.68 1pwkA19 ASN 51 H 0.32 0.14 0.05 -0.55 8.53 8.49 1pwkA19 ASN 51 HA 0.14 0.15 0.44 -0.75 4.76 4.74 1pwkA19 ASN 51 HB2 0.16 0.06 0.35 -0.04 2.88 3.41 1pwkA19 ASN 51 HB3 0.09 0.02 0.13 -0.04 2.79 2.98 1pwkA19 ASN 51 HD21 0.06 -0.08 -0.01 -0.04 7.03 6.96 1pwkA19 ASN 51 HD22 0.07 -0.04 0.05 -0.04 7.74 7.78 1pwkA19 PRO 52 HA 0.13 -0.13 0.50 -0.51 4.44 4.44 1pwkA19 PRO 52 HB2 0.02 0.05 0.01 -0.04 2.28 2.31 1pwkA19 PRO 52 HB3 0.05 -0.01 0.15 -0.04 2.02 2.17 1pwkA19 PRO 52 HG2 0.03 0.05 0.13 -0.04 2.03 2.20 1pwkA19 PRO 52 HG3 0.04 0.03 0.11 -0.04 2.03 2.16 1pwkA19 PRO 52 HD2 0.07 0.10 0.26 -0.04 3.68 4.08 1pwkA19 PRO 52 HD3 0.08 0.19 0.23 -0.04 3.65 4.12 1pwkA19 THR 53 H -0.14 0.11 0.15 -0.55 8.28 7.86 1pwkA19 THR 53 HA 0.12 0.03 0.49 -0.75 4.39 4.28 1pwkA19 THR 53 HB -0.05 0.03 -0.01 -0.04 4.32 4.25 1pwkA19 THR 53 HG23 -0.04 0.04 0.10 -0.04 1.22 1.28 1pwkA19 TRP 54 H 0.30 0.15 0.21 -0.55 7.97 8.07 1pwkA19 TRP 54 HA -0.01 0.27 1.04 -0.75 4.62 5.17 1pwkA19 TRP 54 HB2 -0.03 0.01 0.12 -0.04 3.23 3.28 1pwkA19 TRP 54 HB3 -0.12 -0.11 0.04 -0.04 3.23 3.00 1pwkA19 TRP 54 HD1 0.17 -0.05 -0.19 -0.04 7.22 7.11 1pwkA19 TRP 54 HE1 0.29 0.17 -0.31 -0.04 10.20 10.31 1pwkA19 TRP 54 HE3 -0.01 -0.13 -0.34 -0.04 7.59 7.07 1pwkA19 TRP 54 HZ2 -0.10 0.08 -0.12 -0.04 7.44 7.26 1pwkA19 TRP 54 HZ3 0.13 -0.02 -0.14 -0.04 7.13 7.06 1pwkA19 TRP 54 HH2 -0.02 -0.05 -0.08 -0.04 7.19 7.00 1pwkA19 HIS 55 H -0.07 0.69 0.36 -0.55 8.41 8.84 1pwkA19 HIS 55 HA -0.11 0.26 0.96 -0.75 4.63 4.99 1pwkA19 HIS 55 HB2 -1.95 -0.04 0.16 -0.04 3.26 1.40 1pwkA19 HIS 55 HB3 -0.25 0.03 0.13 -0.04 3.20 3.07 1pwkA19 HIS 55 HD2 -0.06 0.01 -0.02 -0.04 6.97 6.84 1pwkA19 HIS 55 HE1 -0.18 0.00 -0.15 -0.04 7.75 7.38 1pwkA19 CYS 56 H 0.05 0.15 -0.09 -0.55 8.50 8.06 1pwkA19 CYS 56 HA 0.21 0.07 0.60 -0.75 4.58 4.71 1pwkA19 CYS 56 HB2 0.05 0.18 0.14 -0.04 2.97 3.30 1pwkA19 CYS 56 HB3 -0.06 -0.15 0.12 -0.04 2.97 2.85 1pwkA19 ILE 57 H 0.19 0.31 0.28 -0.55 8.25 8.49 1pwkA19 ILE 57 HA 0.05 0.20 0.93 -0.75 4.18 4.60 1pwkA19 ILE 57 HB 0.07 -0.06 -0.00 -0.04 1.89 1.86 1pwkA19 ILE 57 HG12 0.08 0.11 -0.37 -0.04 1.49 1.27 1pwkA19 ILE 57 HG13 0.23 0.09 -0.25 -0.04 1.21 1.24 1pwkA19 ILE 57 HG23 -0.13 0.02 0.02 -0.04 0.93 0.80 1pwkA19 ILE 57 HD13 0.05 0.01 -0.05 -0.04 0.88 0.84 1pwkA19 VAL 58 H -0.00 0.26 0.21 -0.55 8.24 8.15 1pwkA19 VAL 58 HA 0.09 0.21 1.00 -0.75 4.13 4.67 1pwkA19 VAL 58 HB 0.02 -0.00 0.14 -0.04 2.12 2.23 1pwkA19 VAL 58 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 1pwkA19 VAL 58 HG23 0.04 0.03 -0.39 -0.04 0.95 0.59 1pwkA19 GLY 59 H 0.18 0.49 0.29 -0.55 8.43 8.84 1pwkA19 GLY 59 HA2 0.09 0.22 0.68 -0.51 4.01 4.49 1pwkA19 GLY 59 HA3 0.39 -0.00 0.36 -0.51 4.01 4.24 1pwkA19 ARG 60 H 0.21 0.22 0.09 -0.55 8.46 8.42 1pwkA19 ARG 60 HA -0.02 0.27 0.99 -0.75 4.34 4.82 1pwkA19 ARG 60 HB2 0.02 0.00 0.06 -0.04 1.90 1.94 1pwkA19 ARG 60 HB3 0.04 -0.00 0.19 -0.04 1.80 1.99 1pwkA19 ARG 60 HG2 -0.03 0.03 0.08 -0.04 1.67 1.71 1pwkA19 ARG 60 HG3 -0.03 0.11 0.06 -0.04 1.67 1.77 1pwkA19 ARG 60 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1pwkA19 ARG 60 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 1pwkA19 SER 61 H -0.14 0.10 -0.20 -0.55 8.46 7.68 1pwkA19 SER 61 HA -0.43 -0.09 0.24 -0.75 4.49 3.45 1pwkA19 SER 61 HB2 -0.35 -0.01 0.12 -0.04 3.95 3.67 1pwkA19 SER 61 HB3 -0.55 0.05 -0.12 -0.04 3.93 3.26 1pwkA19 GLY 62 H -0.56 -0.03 -0.33 -0.55 8.43 6.96 1pwkA19 GLY 62 HA2 -0.10 0.26 0.46 -0.51 4.01 4.12 1pwkA19 GLY 62 HA3 0.01 -0.01 0.18 -0.51 4.01 3.68 1pwkA19 ASN 63 H -0.52 -0.05 -0.65 -0.55 8.53 6.76 1pwkA19 ASN 63 HA -0.11 -0.08 0.21 -0.75 4.76 4.02 1pwkA19 ASN 63 HB2 -0.06 0.06 -0.17 -0.04 2.88 2.67 1pwkA19 ASN 63 HB3 -0.08 0.30 0.10 -0.04 2.79 3.08 1pwkA19 ASN 63 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 1pwkA19 ASN 63 HD22 -0.04 0.06 -0.01 -0.04 7.74 7.71 1pwkA19 PHE 64 H -0.66 0.03 -0.16 -0.55 8.34 6.99 1pwkA19 PHE 64 HA -0.02 0.24 0.56 -0.75 4.62 4.64 1pwkA19 PHE 64 HB2 -0.01 0.03 0.07 -0.04 3.15 3.19 1pwkA19 PHE 64 HB3 0.01 0.20 -0.19 -0.04 3.06 3.04 1pwkA19 PHE 64 HD2 0.02 0.13 -0.33 -0.04 7.28 7.05 1pwkA19 PHE 64 HE2 0.09 0.14 -0.12 -0.04 7.38 7.45 1pwkA19 PHE 64 HZ 0.03 -0.20 -0.06 -0.04 7.32 7.05 1pwkA19 GLY 65 H -0.44 0.05 -0.07 -0.55 8.43 7.42 1pwkA19 GLY 65 HA2 -0.32 0.29 0.91 -0.51 4.01 4.38 1pwkA19 GLY 65 HA3 -2.01 0.07 0.20 -0.51 4.01 1.75 1pwkA19 SER 66 H -0.19 0.03 -0.04 -0.55 8.46 7.71 1pwkA19 SER 66 HA 0.23 0.21 0.74 -0.75 4.49 4.91 1pwkA19 SER 66 HB2 0.08 0.04 0.03 -0.04 3.95 4.06 1pwkA19 SER 66 HB3 0.15 0.08 0.14 -0.04 3.93 4.26 1pwkA19 TYR 67 H -0.04 -0.02 -0.60 -0.55 8.29 7.07 1pwkA19 TYR 67 HA -0.09 0.17 0.52 -0.75 4.56 4.41 1pwkA19 TYR 67 HB2 -0.04 0.09 -0.25 -0.04 3.06 2.82 1pwkA19 TYR 67 HB3 -0.05 0.01 -0.16 -0.04 2.98 2.73 1pwkA19 TYR 67 HD2 -0.04 0.02 0.01 -0.04 7.15 7.10 1pwkA19 TYR 67 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 1pwkA19 VAL 68 H -0.25 0.00 -0.21 -0.55 8.24 7.24 1pwkA19 VAL 68 HA -0.25 0.29 0.67 -0.75 4.13 4.09 1pwkA19 VAL 68 HB -0.58 -0.01 -0.08 -0.04 2.12 1.41 1pwkA19 VAL 68 HG13 -0.07 0.02 0.02 -0.04 0.97 0.91 1pwkA19 VAL 68 HG23 -0.05 -0.04 -0.24 -0.04 0.95 0.58 1pwkA19 THR 69 H -0.44 -0.04 -0.29 -0.55 8.28 6.96 1pwkA19 THR 69 HA -0.59 0.12 0.37 -0.75 4.39 3.54 1pwkA19 THR 69 HB -0.51 -0.04 0.05 -0.04 4.32 3.78 1pwkA19 THR 69 HG23 -0.49 -0.01 -0.07 -0.04 1.22 0.60 1pwkA19 HIS 70 H -0.22 0.07 -0.11 -0.55 8.41 7.62 1pwkA19 HIS 70 HA -0.16 0.02 0.21 -0.75 4.63 3.94 1pwkA19 HIS 70 HB2 -0.16 0.02 0.09 -0.04 3.26 3.17 1pwkA19 HIS 70 HB3 -0.31 -0.00 -0.15 -0.04 3.20 2.70 1pwkA19 HIS 70 HD2 -0.11 -0.04 -0.06 -0.04 6.97 6.71 1pwkA19 HIS 70 HE1 -0.12 0.00 -0.08 -0.04 7.75 7.51 1pwkA19 GLU 71 H -0.34 -0.38 -1.05 -0.55 8.60 6.29 1pwkA19 GLU 71 HA -0.17 -0.01 0.16 -0.75 4.29 3.52 1pwkA19 GLU 71 HB2 -0.17 -0.03 0.26 -0.04 2.09 2.10 1pwkA19 GLU 71 HB3 -0.16 0.19 0.53 -0.04 1.99 2.52 1pwkA19 GLU 71 HG2 -0.24 -0.06 -0.04 -0.04 2.34 1.95 1pwkA19 GLU 71 HG3 -0.96 0.01 -0.67 -0.04 2.34 0.68 1pwkA19 THR 72 H -0.26 -0.25 -0.13 -0.55 8.28 7.09 1pwkA19 THR 72 HA -0.13 0.28 0.78 -0.75 4.39 4.57 1pwkA19 THR 72 HB -0.18 -0.15 0.09 -0.04 4.32 4.03 1pwkA19 THR 72 HG23 0.14 0.01 -0.17 -0.04 1.22 1.16 1pwkA19 LYS 73 H -0.02 -0.03 0.05 -0.55 8.42 7.87 1pwkA19 LYS 73 HA -0.17 0.05 0.33 -0.75 4.32 3.78 1pwkA19 LYS 73 HB2 -0.35 -0.03 0.12 -0.04 1.87 1.57 1pwkA19 LYS 73 HB3 -0.15 0.41 0.25 -0.04 1.79 2.25 1pwkA19 LYS 73 HG2 -0.17 -0.04 -0.12 -0.04 1.46 1.09 1pwkA19 LYS 73 HG3 -0.08 0.01 -0.05 -0.04 1.46 1.30 1pwkA19 LYS 73 HD2 -0.10 -0.31 -0.45 -0.04 1.69 0.79 1pwkA19 LYS 73 HD3 -0.12 -0.03 0.08 -0.04 1.68 1.57 1pwkA19 LYS 73 HE2 -0.14 -0.08 -0.10 -0.04 2.99 2.64 1pwkA19 LYS 73 HE3 -0.09 -0.05 -0.05 -0.04 2.99 2.75 1pwkA19 HIS 74 H 0.09 0.18 0.17 -0.55 8.41 8.30 1pwkA19 HIS 74 HA 0.22 0.24 0.79 -0.75 4.63 5.13 1pwkA19 HIS 74 HB2 0.14 -0.03 0.12 -0.04 3.26 3.45 1pwkA19 HIS 74 HB3 0.18 -0.09 0.06 -0.04 3.20 3.30 1pwkA19 HIS 74 HD2 0.03 0.01 -0.07 -0.04 6.97 6.90 1pwkA19 HIS 74 HE1 0.04 -0.01 0.05 -0.04 7.75 7.79 1pwkA19 PHE 75 H 0.20 0.28 0.15 -0.55 8.34 8.42 1pwkA19 PHE 75 HA 0.35 0.20 0.94 -0.75 4.62 5.36 1pwkA19 PHE 75 HB2 0.15 0.14 0.03 -0.04 3.15 3.43 1pwkA19 PHE 75 HB3 0.19 -0.04 -0.13 -0.04 3.06 3.04 1pwkA19 PHE 75 HD2 0.03 0.01 -0.17 -0.04 7.28 7.11 1pwkA19 PHE 75 HE2 0.00 0.05 -0.06 -0.04 7.38 7.33 1pwkA19 PHE 75 HZ 0.01 0.08 -0.05 -0.04 7.32 7.31 1pwkA19 ILE 76 H 0.38 0.89 0.41 -0.55 8.25 9.37 1pwkA19 ILE 76 HA 0.05 0.14 0.88 -0.75 4.18 4.50 1pwkA19 ILE 76 HB 0.09 -0.10 -0.05 -0.04 1.89 1.79 1pwkA19 ILE 76 HG12 0.34 0.04 -0.22 -0.04 1.49 1.61 1pwkA19 ILE 76 HG13 0.08 0.11 0.16 -0.04 1.21 1.53 1pwkA19 ILE 76 HG23 0.20 0.02 -0.08 -0.04 0.93 1.04 1pwkA19 ILE 76 HD13 -0.16 -0.00 -0.08 -0.04 0.88 0.59 1pwkA19 TYR 77 H 0.23 0.56 0.21 -0.55 8.29 8.74 1pwkA19 TYR 77 HA 0.27 0.27 0.81 -0.75 4.56 5.17 1pwkA19 TYR 77 HB2 0.21 0.15 -0.21 -0.04 3.06 3.17 1pwkA19 TYR 77 HB3 0.12 -0.12 0.03 -0.04 2.98 2.97 1pwkA19 TYR 77 HD2 0.15 0.09 -0.15 -0.04 7.15 7.19 1pwkA19 TYR 77 HE2 0.21 0.06 -0.31 -0.04 6.85 6.76 1pwkA19 PHE 78 H 0.01 0.73 0.37 -0.55 8.34 8.89 1pwkA19 PHE 78 HA -0.31 -0.04 0.98 -0.75 4.62 4.49 1pwkA19 PHE 78 HB2 -0.06 0.05 -0.00 -0.04 3.15 3.10 1pwkA19 PHE 78 HB3 -0.05 0.01 -0.07 -0.04 3.06 2.91 1pwkA19 PHE 78 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.11 1pwkA19 PHE 78 HE2 0.06 0.01 -0.19 -0.04 7.38 7.22 1pwkA19 PHE 78 HZ 0.06 0.10 -0.27 -0.04 7.32 7.17 1pwkA19 TYR 79 H -0.02 0.38 -0.14 -0.55 8.29 7.96 1pwkA19 TYR 79 HA -0.27 0.18 1.06 -0.75 4.56 4.78 1pwkA19 TYR 79 HB2 -0.07 -0.07 0.23 -0.04 3.06 3.11 1pwkA19 TYR 79 HB3 -0.09 0.06 -0.01 -0.04 2.98 2.90 1pwkA19 TYR 79 HD2 -0.27 -0.00 -0.34 -0.04 7.15 6.50 1pwkA19 TYR 79 HE2 -0.36 -0.05 -0.10 -0.04 6.85 6.30 1pwkA19 LEU 80 H -0.04 0.81 0.17 -0.55 8.37 8.77 1pwkA19 LEU 80 HA 0.06 0.10 0.79 -0.75 4.35 4.55 1pwkA19 LEU 80 HB2 -0.05 -0.05 0.17 -0.04 1.64 1.67 1pwkA19 LEU 80 HB3 0.02 0.05 0.07 -0.04 1.64 1.73 1pwkA19 LEU 80 HG 0.11 0.06 -0.16 -0.04 1.64 1.61 1pwkA19 LEU 80 HD13 -0.47 0.02 -0.42 -0.04 0.93 0.01 1pwkA19 LEU 80 HD23 0.02 0.01 -0.09 -0.04 0.89 0.80 1pwkA19 GLY 81 H 0.05 0.66 -0.22 -0.55 8.43 8.37 1pwkA19 GLY 81 HA2 0.02 0.07 0.49 -0.51 4.01 4.08 1pwkA19 GLY 81 HA3 0.01 0.04 0.54 -0.51 4.01 4.09 1pwkA19 GLN 82 H -0.02 0.38 0.34 -0.55 8.47 8.62 1pwkA19 GLN 82 HA -0.06 0.22 0.82 -0.75 4.36 4.58 1pwkA19 GLN 82 HB2 -0.03 0.00 0.04 -0.04 2.15 2.12 1pwkA19 GLN 82 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.05 1pwkA19 GLN 82 HG2 -0.01 -0.09 -0.31 -0.04 2.40 1.94 1pwkA19 GLN 82 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.30 1pwkA19 GLN 82 HE21 -0.02 0.01 0.04 -0.04 6.97 6.95 1pwkA19 GLN 82 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.62 1pwkA19 VAL 83 H -0.06 0.26 0.13 -0.55 8.24 8.02 1pwkA19 VAL 83 HA -0.08 0.24 0.99 -0.75 4.13 4.54 1pwkA19 VAL 83 HB -0.06 -0.05 0.09 -0.04 2.12 2.06 1pwkA19 VAL 83 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.95 1pwkA19 VAL 83 HG23 -0.02 0.04 0.03 -0.04 0.95 0.96 1pwkA19 ALA 84 H -0.04 0.75 0.33 -0.55 8.40 8.90 1pwkA19 ALA 84 HA -0.19 0.26 1.06 -0.75 4.34 4.71 1pwkA19 ALA 84 HB3 -0.25 -0.03 -0.01 -0.04 1.41 1.08 1pwkA19 ILE 85 H -0.30 0.68 0.35 -0.55 8.25 8.43 1pwkA19 ILE 85 HA 0.11 0.30 1.22 -0.75 4.18 5.06 1pwkA19 ILE 85 HB -0.71 -0.00 0.08 -0.04 1.89 1.22 1pwkA19 ILE 85 HG12 -0.00 0.09 0.08 -0.04 1.49 1.62 1pwkA19 ILE 85 HG13 -0.10 -0.12 -0.17 -0.04 1.21 0.77 1pwkA19 ILE 85 HG23 0.04 0.02 -0.16 -0.04 0.93 0.78 1pwkA19 ILE 85 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 1pwkA19 LEU 86 H 0.25 0.76 0.44 -0.55 8.37 9.27 1pwkA19 LEU 86 HA 0.53 0.21 1.08 -0.75 4.35 5.41 1pwkA19 LEU 86 HB2 0.28 0.06 0.25 -0.04 1.64 2.19 1pwkA19 LEU 86 HB3 0.41 -0.10 -0.07 -0.04 1.64 1.84 1pwkA19 LEU 86 HG 0.26 -0.13 0.16 -0.04 1.64 1.89 1pwkA19 LEU 86 HD13 0.45 -0.06 -0.07 -0.04 0.93 1.21 1pwkA19 LEU 86 HD23 0.19 -0.04 -0.01 -0.04 0.89 1.00 1pwkA19 LEU 87 H 0.42 0.54 0.29 -0.55 8.37 9.08 1pwkA19 LEU 87 HA 0.32 0.05 0.34 -0.75 4.35 4.31 1pwkA19 LEU 87 HB2 0.05 0.21 -0.07 -0.04 1.64 1.78 1pwkA19 LEU 87 HB3 0.11 -0.07 -0.12 -0.04 1.64 1.52 1pwkA19 LEU 87 HG -0.11 -0.07 -0.04 -0.04 1.64 1.38 1pwkA19 LEU 87 HD13 -1.34 0.03 -0.11 -0.04 0.93 -0.53 1pwkA19 LEU 87 HD23 -0.21 -0.01 -0.38 -0.04 0.89 0.24 1pwkA19 PHE 88 H 0.31 0.14 0.04 -0.55 8.34 8.27 1pwkA19 PHE 88 HA 0.48 0.17 0.73 -0.75 4.62 5.24 1pwkA19 PHE 88 HB2 0.13 0.04 0.06 -0.04 3.15 3.34 1pwkA19 PHE 88 HB3 0.32 0.01 -0.08 -0.04 3.06 3.27 1pwkA19 PHE 88 HD2 0.02 -0.12 -0.25 -0.04 7.28 6.88 1pwkA19 PHE 88 HE2 -0.08 0.16 -0.01 -0.04 7.38 7.41 1pwkA19 PHE 88 HZ -0.04 0.06 -0.02 -0.04 7.32 7.28 1pwkA19 LYS 89 H 0.02 0.40 0.25 -0.55 8.42 8.54 1pwkA19 LYS 89 HA -0.53 0.28 1.11 -0.75 4.32 4.43 1pwkA19 LYS 89 HB2 -2.23 0.06 -0.03 -0.04 1.87 -0.37 1pwkA19 LYS 89 HB3 -0.92 -0.02 0.19 -0.04 1.79 1.00 1pwkA19 LYS 89 HG2 -0.51 0.07 -0.03 -0.04 1.46 0.96 1pwkA19 LYS 89 HG3 -0.34 -0.10 -0.11 -0.04 1.46 0.87 1pwkA19 LYS 89 HD2 -0.27 -0.05 0.01 -0.04 1.69 1.34 1pwkA19 LYS 89 HD3 -0.46 0.26 0.13 -0.04 1.68 1.56 1pwkA19 LYS 89 HE2 -0.36 0.03 -0.19 -0.04 2.99 2.43 1pwkA19 LYS 89 HE3 -0.27 0.04 -0.47 -0.04 2.99 2.25 1pwkA19 SER 90 H -0.36 0.28 0.10 -0.55 8.46 7.93 1pwkA19 SER 90 HA -0.15 0.16 0.70 -0.75 4.49 4.44 1pwkA19 SER 90 HB2 -0.25 -0.03 -0.00 -0.04 3.95 3.62 1pwkA19 SER 90 HB3 -0.50 -0.01 0.07 -0.04 3.93 3.46 1pwkA19 GLY 91 H -0.23 0.05 -0.74 -0.55 8.43 6.97 1pwkA19 GLY 91 HA2 -0.13 0.05 0.14 -0.51 4.01 3.57 1pwkA19 GLY 91 HA3 -0.10 0.19 0.36 -0.51 4.01 3.96