============================================================================= 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. TYR 27 0.840 63.737 -9.555 -25.256 -99.200 -91.000 TYR 29 0.840 72.783 -9.491 -21.203 -99.200 -91.000 PHE 36 1.000 62.098 0.160 -12.536 -99.200 -91.000 TYR 50 0.840 51.777 1.202 -17.125 -99.200 -91.000 TYR 51 0.840 56.421 1.956 -15.364 -99.200 -91.000 HIS 52 0.900 56.926 -6.392 -17.888 -99.200 -91.000 PHE 54 1.000 62.353 -5.563 -22.281 -99.200 -91.000 TYR 74 0.840 47.624 1.334 -21.957 -99.200 -91.000 TYR 78 0.840 59.269 6.057 -19.122 -99.200 -91.000 TRP 79 1.040 69.333 6.618 -21.896 -99.200 -91.000 TRP6 79 1.020 70.559 4.653 -22.330 -99.200 -91.000 HIS 83 0.900 70.790 -1.492 -11.451 -99.200 -91.000 TYR 84 0.840 66.573 -0.243 -13.242 -99.200 -91.000 PHE 87 1.000 64.026 5.114 -14.860 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1py3A1 ALA 4 H 0.03 -0.01 0.08 -0.55 8.40 7.95 1py3A1 ALA 4 HA 0.04 -0.02 0.11 -0.75 4.34 3.72 1py3A1 ALA 4 HB3 0.04 -0.02 0.07 -0.04 1.41 1.46 1py3A1 LEU 5 H 0.07 0.13 0.12 -0.55 8.37 8.14 1py3A1 LEU 5 HA 0.09 0.18 0.87 -0.75 4.35 4.75 1py3A1 LEU 5 HB2 0.12 -0.07 0.09 -0.04 1.64 1.74 1py3A1 LEU 5 HB3 0.16 0.04 -0.04 -0.04 1.64 1.77 1py3A1 LEU 5 HG 0.07 -0.04 -0.08 -0.04 1.64 1.55 1py3A1 LEU 5 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.94 1py3A1 LEU 5 HD23 0.11 0.12 -0.02 -0.04 0.89 1.05 1py3A1 ALA 6 H 0.09 0.19 0.17 -0.55 8.40 8.31 1py3A1 ALA 6 HA 0.07 0.06 0.52 -0.75 4.34 4.24 1py3A1 ALA 6 HB3 0.08 0.03 0.11 -0.04 1.41 1.58 1py3A1 ASP 7 H 0.06 0.15 0.23 -0.55 8.40 8.29 1py3A1 ASP 7 HA 0.06 0.20 0.61 -0.75 4.63 4.75 1py3A1 ASP 7 HB2 0.04 -0.01 0.14 -0.04 2.71 2.84 1py3A1 ASP 7 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 1py3A1 VAL 8 H 0.05 0.76 0.32 -0.55 8.24 8.83 1py3A1 VAL 8 HA 0.01 0.08 0.59 -0.75 4.13 4.06 1py3A1 VAL 8 HB 0.07 0.04 -0.14 -0.04 2.12 2.04 1py3A1 VAL 8 HG13 0.04 0.03 -0.21 -0.04 0.97 0.79 1py3A1 VAL 8 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.78 1py3A1 CYS 9 H -0.02 0.15 0.10 -0.55 8.50 8.18 1py3A1 CYS 9 HA -0.02 0.15 0.71 -0.75 4.58 4.66 1py3A1 CYS 9 HB2 -0.03 0.02 0.15 -0.04 2.97 3.07 1py3A1 CYS 9 HB3 -0.03 -0.06 0.05 -0.04 2.97 2.88 1py3A1 ARG 10 H -0.04 0.61 0.28 -0.55 8.46 8.76 1py3A1 ARG 10 HA -0.09 -0.01 0.35 -0.75 4.34 3.84 1py3A1 ARG 10 HB2 -0.04 0.01 0.08 -0.04 1.90 1.91 1py3A1 ARG 10 HB3 -0.04 0.12 0.14 -0.04 1.80 1.99 1py3A1 ARG 10 HG2 -0.06 -0.06 0.01 -0.04 1.67 1.51 1py3A1 ARG 10 HG3 -0.04 0.01 -0.00 -0.04 1.67 1.60 1py3A1 ARG 10 HD2 -0.05 -0.01 -0.35 -0.04 3.22 2.76 1py3A1 ARG 10 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 1py3A1 THR 11 H -0.05 0.37 -0.22 -0.55 8.28 7.84 1py3A1 THR 11 HA -0.06 0.09 0.35 -0.75 4.39 4.02 1py3A1 THR 11 HB -0.04 0.02 0.03 -0.04 4.32 4.29 1py3A1 THR 11 HG23 -0.03 0.05 0.03 -0.04 1.22 1.23 1py3A1 LYS 12 H -0.07 0.21 -0.43 -0.55 8.42 7.58 1py3A1 LYS 12 HA -0.07 0.12 0.69 -0.75 4.32 4.31 1py3A1 LYS 12 HB2 -0.07 0.03 0.06 -0.04 1.87 1.85 1py3A1 LYS 12 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 1py3A1 LYS 12 HG2 -0.04 -0.11 -0.05 -0.04 1.46 1.22 1py3A1 LYS 12 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.38 1py3A1 LYS 12 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1py3A1 LYS 12 HD3 -0.04 0.10 -0.01 -0.04 1.68 1.69 1py3A1 LYS 12 HE2 -0.02 0.05 -0.09 -0.04 2.99 2.89 1py3A1 LYS 12 HE3 -0.02 -0.07 -0.06 -0.04 2.99 2.79 1py3A1 LEU 13 H -0.17 0.37 -0.20 -0.55 8.37 7.82 1py3A1 LEU 13 HA -0.41 0.00 0.40 -0.75 4.35 3.59 1py3A1 LEU 13 HB2 -0.26 0.13 0.01 -0.04 1.64 1.49 1py3A1 LEU 13 HB3 -0.57 -0.08 -0.01 -0.04 1.64 0.94 1py3A1 LEU 13 HG -0.27 0.09 -0.06 -0.04 1.64 1.36 1py3A1 LEU 13 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.56 1py3A1 LEU 13 HD23 -0.96 -0.02 -0.09 -0.04 0.89 -0.23 1py3A1 PRO 14 HA -0.09 0.11 0.46 -0.51 4.44 4.41 1py3A1 PRO 14 HB2 -0.08 -0.20 0.01 -0.04 2.28 1.97 1py3A1 PRO 14 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 1py3A1 PRO 14 HG2 -0.09 0.02 0.09 -0.04 2.03 2.01 1py3A1 PRO 14 HG3 -0.04 0.10 0.12 -0.04 2.03 2.17 1py3A1 PRO 14 HD2 -0.87 0.04 0.18 -0.04 3.68 2.99 1py3A1 PRO 14 HD3 -0.35 0.21 0.20 -0.04 3.65 3.68 1py3A1 SER 15 H -0.04 0.17 0.19 -0.55 8.46 8.24 1py3A1 SER 15 HA -0.05 0.15 0.35 -0.75 4.49 4.19 1py3A1 SER 15 HB2 -0.02 0.03 0.07 -0.04 3.95 4.00 1py3A1 SER 15 HB3 -0.02 0.07 0.16 -0.04 3.93 4.09 1py3A1 GLN 16 H -0.01 0.07 -0.25 -0.55 8.47 7.74 1py3A1 GLN 16 HA 0.03 0.09 0.30 -0.75 4.36 4.03 1py3A1 GLN 16 HB2 0.07 0.00 0.02 -0.04 2.15 2.19 1py3A1 GLN 16 HB3 0.08 -0.01 0.03 -0.04 2.02 2.08 1py3A1 GLN 16 HG2 0.06 0.12 -0.02 -0.04 2.40 2.51 1py3A1 GLN 16 HG3 0.04 -0.03 -0.01 -0.04 2.39 2.34 1py3A1 GLN 16 HE21 0.03 -0.01 0.05 -0.04 6.97 6.99 1py3A1 GLN 16 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1py3A1 ALA 17 H -0.06 0.19 -0.29 -0.55 8.40 7.69 1py3A1 ALA 17 HA 0.09 0.03 0.50 -0.75 4.34 4.21 1py3A1 ALA 17 HB3 -0.31 0.04 -0.00 -0.04 1.41 1.10 1py3A1 GLN 18 H -0.08 0.44 -0.22 -0.55 8.47 8.06 1py3A1 GLN 18 HA -0.05 0.01 0.37 -0.75 4.36 3.93 1py3A1 GLN 18 HB2 -0.05 0.11 0.12 -0.04 2.15 2.30 1py3A1 GLN 18 HB3 -0.04 -0.04 0.01 -0.04 2.02 1.91 1py3A1 GLN 18 HG2 -0.09 -0.03 -0.03 -0.04 2.40 2.21 1py3A1 GLN 18 HG3 -0.12 0.12 -0.14 -0.04 2.39 2.21 1py3A1 GLN 18 HE21 -0.06 -0.01 -0.01 -0.04 6.97 6.84 1py3A1 GLN 18 HE22 -0.09 0.30 -0.20 -0.04 7.69 7.65 1py3A1 ASP 19 H -0.01 0.47 -0.18 -0.55 8.40 8.13 1py3A1 ASP 19 HA -0.00 0.02 0.36 -0.75 4.63 4.26 1py3A1 ASP 19 HB2 0.03 0.15 0.16 -0.04 2.71 3.02 1py3A1 ASP 19 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.65 1py3A1 THR 20 H 0.05 0.39 -0.24 -0.55 8.28 7.94 1py3A1 THR 20 HA 0.10 0.01 0.54 -0.75 4.39 4.29 1py3A1 THR 20 HB 0.11 0.10 0.16 -0.04 4.32 4.65 1py3A1 THR 20 HG23 0.16 -0.02 -0.14 -0.04 1.22 1.18 1py3A1 LEU 21 H 0.01 0.50 -0.10 -0.55 8.37 8.24 1py3A1 LEU 21 HA -0.03 -0.01 0.40 -0.75 4.35 3.95 1py3A1 LEU 21 HB2 -0.02 0.15 0.11 -0.04 1.64 1.84 1py3A1 LEU 21 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1py3A1 LEU 21 HG 0.00 0.19 0.01 -0.04 1.64 1.80 1py3A1 LEU 21 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1py3A1 LEU 21 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 1py3A1 ALA 22 H -0.01 0.53 -0.19 -0.55 8.40 8.18 1py3A1 ALA 22 HA -0.03 0.02 0.55 -0.75 4.34 4.13 1py3A1 ALA 22 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1py3A1 LEU 23 H -0.00 0.47 -0.14 -0.55 8.37 8.16 1py3A1 LEU 23 HA -0.07 0.09 0.40 -0.75 4.35 4.01 1py3A1 LEU 23 HB2 0.07 0.09 0.23 -0.04 1.64 1.99 1py3A1 LEU 23 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 1py3A1 LEU 23 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1py3A1 LEU 23 HD13 0.08 -0.03 0.03 -0.04 0.93 0.97 1py3A1 LEU 23 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.66 1py3A1 ILE 24 H -0.03 0.59 -0.09 -0.55 8.25 8.17 1py3A1 ILE 24 HA 0.00 -0.02 0.43 -0.75 4.18 3.84 1py3A1 ILE 24 HB -0.15 0.14 0.14 -0.04 1.89 1.98 1py3A1 ILE 24 HG12 -1.59 -0.06 -0.03 -0.04 1.49 -0.23 1py3A1 ILE 24 HG13 -0.30 0.11 0.05 -0.04 1.21 1.03 1py3A1 ILE 24 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.54 1py3A1 ILE 24 HD13 -0.28 -0.04 -0.13 -0.04 0.88 0.39 1py3A1 ALA 25 H -0.05 0.44 -0.27 -0.55 8.40 7.98 1py3A1 ALA 25 HA -0.03 0.01 0.39 -0.75 4.34 3.95 1py3A1 ALA 25 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1py3A1 LYS 26 H -0.06 0.29 -0.41 -0.55 8.42 7.69 1py3A1 LYS 26 HA -0.04 0.02 0.57 -0.75 4.32 4.11 1py3A1 LYS 26 HB2 -0.09 0.02 0.14 -0.04 1.87 1.90 1py3A1 LYS 26 HB3 -0.08 0.07 0.08 -0.04 1.79 1.82 1py3A1 LYS 26 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.34 1py3A1 LYS 26 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.38 1py3A1 LYS 26 HD2 -0.05 -0.01 -0.13 -0.04 1.69 1.46 1py3A1 LYS 26 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.57 1py3A1 LYS 26 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1py3A1 LYS 26 HE3 -0.03 -0.06 -0.07 -0.04 2.99 2.79 1py3A1 ASN 27 H -0.04 0.36 -0.35 -0.55 8.53 7.96 1py3A1 ASN 27 HA 0.06 -0.01 0.31 -0.75 4.76 4.36 1py3A1 ASN 27 HB2 -0.02 0.07 0.05 -0.04 2.88 2.94 1py3A1 ASN 27 HB3 0.04 -0.06 0.07 -0.04 2.79 2.80 1py3A1 ASN 27 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1py3A1 ASN 27 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1py3A1 ASN 27 HD22 0.04 -0.05 0.03 -0.04 7.74 7.72 1py3A1 ASN 27 HD22 0.04 -0.05 0.03 -0.04 7.74 7.72 1py3A1 GLY 28 H -0.36 0.50 -0.07 -0.55 8.43 7.96 1py3A1 GLY 28 HA2 -0.96 -0.00 -0.05 -0.51 4.01 2.49 1py3A1 GLY 28 HA3 -0.79 -0.03 0.24 -0.51 4.01 2.93 1py3A1 PRO 29 HA -0.18 0.08 0.37 -0.51 4.44 4.20 1py3A1 PRO 29 HB2 -0.06 -0.01 -0.00 -0.04 2.28 2.16 1py3A1 PRO 29 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1py3A1 PRO 29 HG2 -0.05 -0.01 0.08 -0.04 2.03 2.00 1py3A1 PRO 29 HG3 -0.06 0.05 0.06 -0.04 2.03 2.05 1py3A1 PRO 29 HD2 -0.09 0.00 0.28 -0.04 3.68 3.84 1py3A1 PRO 29 HD3 -0.09 0.19 0.12 -0.04 3.65 3.84 1py3A1 TYR 30 H 0.06 0.17 0.12 -0.55 8.29 8.10 1py3A1 TYR 30 HA 0.05 0.19 0.71 -0.75 4.56 4.75 1py3A1 TYR 30 HB2 0.10 0.10 0.08 -0.04 3.06 3.30 1py3A1 TYR 30 HB3 0.15 -0.11 0.11 -0.04 2.98 3.10 1py3A1 TYR 30 HD2 0.13 0.03 -0.03 -0.04 7.15 7.24 1py3A1 TYR 30 HE2 0.03 0.03 -0.23 -0.04 6.85 6.64 1py3A1 PRO 31 HA -0.12 0.12 0.38 -0.51 4.44 4.31 1py3A1 PRO 31 HB2 -0.76 0.00 -0.00 -0.04 2.28 1.48 1py3A1 PRO 31 HB3 -0.18 0.05 0.09 -0.04 2.02 1.94 1py3A1 PRO 31 HG2 -0.03 -0.03 0.08 -0.04 2.03 2.00 1py3A1 PRO 31 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1py3A1 PRO 31 HD2 0.29 0.05 0.25 -0.04 3.68 4.23 1py3A1 PRO 31 HD3 0.08 0.24 0.21 -0.04 3.65 4.14 1py3A1 TYR 32 H 0.16 0.13 -0.15 -0.55 8.29 7.87 1py3A1 TYR 32 HA 0.05 0.21 0.90 -0.75 4.56 4.97 1py3A1 TYR 32 HB2 0.05 -0.06 0.04 -0.04 3.06 3.05 1py3A1 TYR 32 HB3 0.03 -0.08 0.04 -0.04 2.98 2.94 1py3A1 TYR 32 HD2 0.06 -0.02 -0.01 -0.04 7.15 7.13 1py3A1 TYR 32 HE2 0.05 0.02 -0.09 -0.04 6.85 6.79 1py3A1 ASN 33 H 0.16 0.17 0.16 -0.55 8.53 8.47 1py3A1 ASN 33 HA 0.08 0.17 0.41 -0.75 4.76 4.67 1py3A1 ASN 33 HB2 0.07 -0.05 0.12 -0.04 2.88 2.97 1py3A1 ASN 33 HB3 0.05 0.05 0.06 -0.04 2.79 2.91 1py3A1 ASN 33 HD21 0.04 0.02 0.00 -0.04 7.03 7.05 1py3A1 ASN 33 HD22 0.06 0.05 0.04 -0.04 7.74 7.84 1py3A1 ARG 34 H 0.10 -0.03 -0.24 -0.55 8.46 7.74 1py3A1 ARG 34 HA 0.01 0.19 0.46 -0.75 4.34 4.25 1py3A1 ARG 34 HB2 0.01 -0.06 0.02 -0.04 1.90 1.84 1py3A1 ARG 34 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 1py3A1 ARG 34 HG2 0.02 0.06 -0.02 -0.04 1.67 1.69 1py3A1 ARG 34 HG3 0.03 -0.05 -0.07 -0.04 1.67 1.54 1py3A1 ARG 34 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 1py3A1 ARG 34 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1py3A1 ASP 35 H 0.07 0.27 -0.46 -0.55 8.40 7.72 1py3A1 ASP 35 HA -0.22 -0.01 0.67 -0.75 4.63 4.32 1py3A1 ASP 35 HB2 0.06 0.21 0.16 -0.04 2.71 3.10 1py3A1 ASP 35 HB3 -0.32 0.05 0.09 -0.04 2.70 2.47 1py3A1 GLY 36 H -0.92 0.73 0.46 -0.55 8.43 8.15 1py3A1 GLY 36 HA2 -0.88 -0.03 0.28 -0.51 4.01 2.88 1py3A1 GLY 36 HA3 -0.28 0.13 0.58 -0.51 4.01 3.93 1py3A1 VAL 37 H -0.18 0.34 -0.01 -0.55 8.24 7.83 1py3A1 VAL 37 HA 0.02 0.08 0.58 -0.75 4.13 4.06 1py3A1 VAL 37 HB -0.06 0.17 0.22 -0.04 2.12 2.41 1py3A1 VAL 37 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.68 1py3A1 VAL 37 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.68 1py3A1 VAL 37 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.82 1py3A1 VAL 37 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.82 1py3A1 VAL 38 H 0.01 0.08 0.19 -0.55 8.24 7.97 1py3A1 VAL 38 HA -0.33 0.28 0.68 -0.75 4.13 4.01 1py3A1 VAL 38 HB -0.06 -0.07 0.12 -0.04 2.12 2.07 1py3A1 VAL 38 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.67 1py3A1 VAL 38 HG23 -0.11 0.03 0.09 -0.04 0.95 0.92 1py3A1 PHE 39 H 0.02 0.69 0.06 -0.55 8.34 8.55 1py3A1 PHE 39 HA -0.16 0.10 0.76 -0.75 4.62 4.57 1py3A1 PHE 39 HB2 -0.17 0.06 -0.16 -0.04 3.15 2.84 1py3A1 PHE 39 HB3 -0.08 0.02 -0.16 -0.04 3.06 2.80 1py3A1 PHE 39 HD2 -0.50 0.08 -0.09 -0.04 7.28 6.73 1py3A1 PHE 39 HE2 -0.72 0.05 -0.08 -0.04 7.38 6.59 1py3A1 PHE 39 HZ -0.07 0.06 -0.06 -0.04 7.32 7.21 1py3A1 GLU 40 H -0.45 0.18 0.01 -0.55 8.60 7.78 1py3A1 GLU 40 HA -0.20 0.11 0.39 -0.75 4.29 3.85 1py3A1 GLU 40 HB2 -0.26 -0.03 0.05 -0.04 2.09 1.80 1py3A1 GLU 40 HB3 -0.19 0.06 0.04 -0.04 1.99 1.86 1py3A1 GLU 40 HG2 -0.11 -0.01 -0.03 -0.04 2.34 2.15 1py3A1 GLU 40 HG3 -0.13 0.02 -0.10 -0.04 2.34 2.09 1py3A1 ASN 41 H -1.85 0.03 -0.28 -0.55 8.53 5.88 1py3A1 ASN 41 HA -0.76 -0.04 0.26 -0.75 4.76 3.46 1py3A1 ASN 41 HB2 -0.35 0.04 -0.20 -0.04 2.88 2.33 1py3A1 ASN 41 HB3 -0.16 0.23 -0.21 -0.04 2.79 2.61 1py3A1 ASN 41 HD21 -0.09 0.41 -0.31 -0.04 7.03 6.99 1py3A1 ASN 41 HD22 0.01 0.03 -0.13 -0.04 7.74 7.60 1py3A1 ARG 42 H -0.39 0.04 -0.09 -0.55 8.46 7.46 1py3A1 ARG 42 HA -0.13 0.20 0.23 -0.75 4.34 3.88 1py3A1 ARG 42 HB2 -0.12 -0.04 0.03 -0.04 1.90 1.72 1py3A1 ARG 42 HB3 -0.08 0.06 0.02 -0.04 1.80 1.76 1py3A1 ARG 42 HG2 -0.17 0.11 -0.16 -0.04 1.67 1.41 1py3A1 ARG 42 HG3 -0.20 -0.09 -0.05 -0.04 1.67 1.28 1py3A1 ARG 42 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.05 1py3A1 ARG 42 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 1py3A1 GLU 43 H -0.06 -0.03 -0.23 -0.55 8.60 7.74 1py3A1 GLU 43 HA -0.02 0.22 0.73 -0.75 4.29 4.47 1py3A1 GLU 43 HB2 0.06 -0.03 0.01 -0.04 2.09 2.09 1py3A1 GLU 43 HB3 0.03 0.07 0.11 -0.04 1.99 2.16 1py3A1 GLU 43 HG2 0.01 0.05 -0.07 -0.04 2.34 2.30 1py3A1 GLU 43 HG3 0.02 -0.15 -0.06 -0.04 2.34 2.12 1py3A1 SER 44 H -0.07 0.38 -0.40 -0.55 8.46 7.82 1py3A1 SER 44 HA -0.06 0.10 0.25 -0.75 4.49 4.02 1py3A1 SER 44 HB2 -0.02 0.14 -0.08 -0.04 3.95 3.94 1py3A1 SER 44 HB3 -0.03 -0.04 0.16 -0.04 3.93 3.98 1py3A1 ARG 45 H 0.01 -0.11 -0.35 -0.55 8.46 7.46 1py3A1 ARG 45 HA 0.03 0.16 0.45 -0.75 4.34 4.22 1py3A1 ARG 45 HB2 0.22 -0.12 -0.08 -0.04 1.90 1.89 1py3A1 ARG 45 HB3 0.23 -0.00 -0.08 -0.04 1.80 1.91 1py3A1 ARG 45 HG2 0.08 0.09 -0.11 -0.04 1.67 1.70 1py3A1 ARG 45 HG3 0.14 -0.15 -0.11 -0.04 1.67 1.50 1py3A1 ARG 45 HD2 0.23 0.07 -0.13 -0.04 3.22 3.34 1py3A1 ARG 45 HD3 0.12 0.03 -0.04 -0.04 3.22 3.29 1py3A1 LEU 46 H -0.23 -0.07 -0.17 -0.55 8.37 7.36 1py3A1 LEU 46 HA -0.34 0.16 0.67 -0.75 4.35 4.09 1py3A1 LEU 46 HB2 -0.62 -0.05 -0.11 -0.04 1.64 0.81 1py3A1 LEU 46 HB3 -0.68 0.07 -0.05 -0.04 1.64 0.94 1py3A1 LEU 46 HG -1.15 -0.11 -0.19 -0.04 1.64 0.15 1py3A1 LEU 46 HD13 -1.28 -0.01 -0.16 -0.04 0.93 -0.56 1py3A1 LEU 46 HD23 -1.39 0.02 -0.18 -0.04 0.89 -0.70 1py3A1 PRO 47 HA -0.01 0.05 0.35 -0.51 4.44 4.33 1py3A1 PRO 47 HB2 0.06 -0.01 -0.05 -0.04 2.28 2.25 1py3A1 PRO 47 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1py3A1 PRO 47 HG2 0.15 0.00 0.02 -0.04 2.03 2.16 1py3A1 PRO 47 HG3 0.06 0.06 0.02 -0.04 2.03 2.12 1py3A1 PRO 47 HD2 -0.02 0.05 0.09 -0.04 3.68 3.75 1py3A1 PRO 47 HD3 -0.08 0.16 0.11 -0.04 3.65 3.80 1py3A1 LYS 48 H -0.02 0.08 0.14 -0.55 8.42 8.07 1py3A1 LYS 48 HA -0.01 0.08 0.47 -0.75 4.32 4.12 1py3A1 LYS 48 HB2 -0.03 -0.05 0.15 -0.04 1.87 1.89 1py3A1 LYS 48 HB3 -0.04 0.03 0.06 -0.04 1.79 1.80 1py3A1 LYS 48 HG2 -0.03 0.05 0.05 -0.04 1.46 1.48 1py3A1 LYS 48 HG3 -0.03 0.02 0.08 -0.04 1.46 1.50 1py3A1 LYS 48 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.61 1py3A1 LYS 48 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1py3A1 LYS 48 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1py3A1 LYS 48 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1py3A1 LYS 49 H -0.04 0.27 0.24 -0.55 8.42 8.34 1py3A1 LYS 49 HA -0.19 0.09 0.61 -0.75 4.32 4.07 1py3A1 LYS 49 HB2 -0.47 0.02 -0.02 -0.04 1.87 1.36 1py3A1 LYS 49 HB3 -0.78 -0.11 0.12 -0.04 1.79 0.97 1py3A1 LYS 49 HG2 -0.31 0.13 -0.80 -0.04 1.46 0.44 1py3A1 LYS 49 HG3 -1.43 -0.07 -0.13 -0.04 1.46 -0.22 1py3A1 LYS 49 HD2 -1.00 -0.07 -0.01 -0.04 1.69 0.57 1py3A1 LYS 49 HD3 -0.34 0.09 0.07 -0.04 1.68 1.45 1py3A1 LYS 49 HE2 -0.15 0.02 -0.21 -0.04 2.99 2.62 1py3A1 LYS 49 HE3 -0.25 -0.07 -0.08 -0.04 2.99 2.55 1py3A1 GLY 50 H -0.10 0.09 0.11 -0.55 8.43 7.99 1py3A1 GLY 50 HA2 -0.03 0.10 0.43 -0.51 4.01 4.01 1py3A1 GLY 50 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1py3A1 ASN 51 H -0.01 0.09 0.16 -0.55 8.53 8.22 1py3A1 ASN 51 HA -0.02 0.10 0.35 -0.75 4.76 4.43 1py3A1 ASN 51 HB2 -0.03 0.00 0.12 -0.04 2.88 2.93 1py3A1 ASN 51 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.89 1py3A1 ASN 51 HD21 -0.00 0.03 -0.11 -0.04 7.03 6.90 1py3A1 ASN 51 HD21 -0.00 0.03 -0.11 -0.04 7.03 6.90 1py3A1 ASN 51 HD22 0.00 -0.06 0.04 -0.04 7.74 7.68 1py3A1 ASN 51 HD22 0.00 -0.06 0.04 -0.04 7.74 7.68 1py3A1 GLY 52 H -0.04 0.11 0.17 -0.55 8.43 8.12 1py3A1 GLY 52 HA2 -0.12 0.01 0.33 -0.51 4.01 3.73 1py3A1 GLY 52 HA3 -0.02 0.08 0.42 -0.51 4.01 3.98 1py3A1 TYR 53 H 0.04 0.29 -0.24 -0.55 8.29 7.83 1py3A1 TYR 53 HA -0.14 0.05 0.36 -0.75 4.56 4.08 1py3A1 TYR 53 HB2 -0.20 0.08 -0.00 -0.04 3.06 2.90 1py3A1 TYR 53 HB3 -0.53 0.02 -0.01 -0.04 2.98 2.43 1py3A1 TYR 53 HD2 -0.89 0.08 -0.10 -0.04 7.15 6.20 1py3A1 TYR 53 HE2 -0.01 0.04 0.01 -0.04 6.85 6.84 1py3A1 TYR 54 H 0.05 0.08 -0.06 -0.55 8.29 7.81 1py3A1 TYR 54 HA 0.13 0.45 0.96 -0.75 4.56 5.34 1py3A1 TYR 54 HB2 0.13 0.19 0.12 -0.04 3.06 3.45 1py3A1 TYR 54 HB3 0.21 -0.02 -0.03 -0.04 2.98 3.10 1py3A1 TYR 54 HD2 0.13 0.12 -0.20 -0.04 7.15 7.16 1py3A1 TYR 54 HE2 0.11 0.05 -0.14 -0.04 6.85 6.84 1py3A1 HIS 55 H 0.34 0.52 0.34 -0.55 8.41 9.06 1py3A1 HIS 55 HA 0.05 0.13 0.85 -0.75 4.63 4.91 1py3A1 HIS 55 HB2 0.15 -0.06 -0.04 -0.04 3.26 3.27 1py3A1 HIS 55 HB3 -0.19 0.07 -0.15 -0.04 3.20 2.90 1py3A1 HIS 55 HD2 0.03 0.01 -0.37 -0.04 6.97 6.59 1py3A1 HIS 55 HE1 -0.01 -0.08 -0.03 -0.04 7.75 7.60 1py3A1 GLU 56 H -0.12 0.69 0.19 -0.55 8.60 8.81 1py3A1 GLU 56 HA 0.05 0.29 1.14 -0.75 4.29 5.02 1py3A1 GLU 56 HB2 0.04 -0.01 -0.01 -0.04 2.09 2.08 1py3A1 GLU 56 HB3 -0.06 -0.08 -0.10 -0.04 1.99 1.72 1py3A1 GLU 56 HG2 0.04 0.00 -0.14 -0.04 2.34 2.20 1py3A1 GLU 56 HG3 -0.11 0.06 0.12 -0.04 2.34 2.36 1py3A1 PHE 57 H 0.17 0.66 0.39 -0.55 8.34 9.00 1py3A1 PHE 57 HA -0.02 -0.01 0.80 -0.75 4.62 4.63 1py3A1 PHE 57 HB2 0.06 -0.01 0.07 -0.04 3.15 3.22 1py3A1 PHE 57 HB3 0.01 0.05 0.08 -0.04 3.06 3.16 1py3A1 PHE 57 HD2 -0.26 0.02 -0.13 -0.04 7.28 6.88 1py3A1 PHE 57 HE2 -0.31 0.03 -0.17 -0.04 7.38 6.90 1py3A1 PHE 57 HZ -0.08 0.07 -0.09 -0.04 7.32 7.18 1py3A1 THR 58 H 0.15 0.08 0.13 -0.55 8.28 8.10 1py3A1 THR 58 HA 0.01 0.20 0.64 -0.75 4.39 4.48 1py3A1 THR 58 HB 0.27 -0.05 0.01 -0.04 4.32 4.50 1py3A1 THR 58 HG23 -0.28 0.03 -0.17 -0.04 1.22 0.76 1py3A1 VAL 59 H 0.07 0.68 0.16 -0.55 8.24 8.60 1py3A1 VAL 59 HA 0.17 0.13 0.74 -0.75 4.13 4.42 1py3A1 VAL 59 HB 0.21 -0.06 -0.15 -0.04 2.12 2.09 1py3A1 VAL 59 HG13 0.24 0.01 -0.31 -0.04 0.97 0.87 1py3A1 VAL 59 HG23 0.34 -0.01 -0.23 -0.04 0.95 1.01 1py3A1 VAL 60 H 0.16 0.15 -0.02 -0.55 8.24 7.98 1py3A1 VAL 60 HA 0.17 0.08 0.32 -0.75 4.13 3.95 1py3A1 VAL 60 HB 0.11 -0.07 0.05 -0.04 2.12 2.17 1py3A1 VAL 60 HG13 0.11 0.00 -0.23 -0.04 0.97 0.81 1py3A1 VAL 60 HG23 0.20 0.02 0.00 -0.04 0.95 1.13 1py3A1 THR 61 H 0.08 0.30 0.14 -0.55 8.28 8.25 1py3A1 THR 61 HA 0.06 0.14 0.83 -0.75 4.39 4.67 1py3A1 THR 61 HB 0.02 0.05 0.08 -0.04 4.32 4.43 1py3A1 THR 61 HG23 0.03 -0.07 -0.08 -0.04 1.22 1.06 1py3A1 PRO 62 HA 0.04 0.15 0.50 -0.51 4.44 4.63 1py3A1 PRO 62 HB2 0.03 0.02 0.10 -0.04 2.28 2.38 1py3A1 PRO 62 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1py3A1 PRO 62 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 1py3A1 PRO 62 HG3 0.04 0.06 0.04 -0.04 2.03 2.13 1py3A1 PRO 62 HD2 0.04 0.02 0.20 -0.04 3.68 3.91 1py3A1 PRO 62 HD3 0.06 0.24 0.06 -0.04 3.65 3.96 1py3A1 GLY 63 H 0.03 0.07 0.02 -0.55 8.43 7.99 1py3A1 GLY 63 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 1py3A1 GLY 63 HA3 0.02 -0.04 0.23 -0.51 4.01 3.70 1py3A1 SER 64 H 0.02 0.10 -0.65 -0.55 8.46 7.39 1py3A1 SER 64 HA 0.01 0.04 0.69 -0.75 4.49 4.47 1py3A1 SER 64 HB2 0.01 0.27 -0.11 -0.04 3.95 4.08 1py3A1 SER 64 HB3 0.00 -0.26 0.10 -0.04 3.93 3.73 1py3A1 ASN 65 H 0.01 -0.09 0.21 -0.55 8.53 8.12 1py3A1 ASN 65 HA 0.03 0.26 0.65 -0.75 4.76 4.95 1py3A1 ASN 65 HB2 0.02 -0.02 0.01 -0.04 2.88 2.86 1py3A1 ASN 65 HB3 0.02 0.06 0.15 -0.04 2.79 2.98 1py3A1 ASN 65 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 1py3A1 ASN 65 HD22 0.01 0.09 -0.05 -0.04 7.74 7.75 1py3A1 ASP 66 H 0.01 -0.11 0.16 -0.55 8.40 7.91 1py3A1 ASP 66 HA 0.02 0.18 0.59 -0.75 4.63 4.66 1py3A1 ASP 66 HB2 -0.01 0.00 0.21 -0.04 2.71 2.87 1py3A1 ASP 66 HB3 -0.00 0.03 0.16 -0.04 2.70 2.84 1py3A1 ARG 67 H -0.05 0.11 0.14 -0.55 8.46 8.10 1py3A1 ARG 67 HA -0.22 0.12 0.57 -0.75 4.34 4.05 1py3A1 ARG 67 HB2 -0.15 -0.05 0.14 -0.04 1.90 1.80 1py3A1 ARG 67 HB3 -0.21 0.14 -0.13 -0.04 1.80 1.56 1py3A1 ARG 67 HG2 -0.79 -0.01 -0.00 -0.04 1.67 0.83 1py3A1 ARG 67 HG3 -0.88 0.03 0.04 -0.04 1.67 0.82 1py3A1 ARG 67 HD2 -0.37 -0.06 -0.00 -0.04 3.22 2.75 1py3A1 ARG 67 HD3 -0.17 0.02 0.01 -0.04 3.22 3.04 1py3A1 GLY 68 H -0.05 -0.04 -0.10 -0.55 8.43 7.69 1py3A1 GLY 68 HA2 -0.03 -0.01 0.23 -0.51 4.01 3.69 1py3A1 GLY 68 HA3 -0.04 0.13 0.43 -0.51 4.01 4.02 1py3A1 THR 69 H -0.07 0.13 0.17 -0.55 8.28 7.96 1py3A1 THR 69 HA -0.07 0.17 0.66 -0.75 4.39 4.40 1py3A1 THR 69 HB -0.12 -0.14 0.03 -0.04 4.32 4.05 1py3A1 THR 69 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 1py3A1 ARG 70 H -0.11 0.15 0.03 -0.55 8.46 7.97 1py3A1 ARG 70 HA -0.39 0.16 0.68 -0.75 4.34 4.03 1py3A1 ARG 70 HB2 0.03 0.19 0.16 -0.04 1.90 2.23 1py3A1 ARG 70 HB3 0.06 -0.02 0.09 -0.04 1.80 1.88 1py3A1 ARG 70 HG2 -0.15 0.19 0.08 -0.04 1.67 1.75 1py3A1 ARG 70 HG3 -0.03 -0.13 0.09 -0.04 1.67 1.57 1py3A1 ARG 70 HD2 0.37 -0.02 0.04 -0.04 3.22 3.57 1py3A1 ARG 70 HD3 0.11 -0.01 0.05 -0.04 3.22 3.33 1py3A1 ARG 71 H -0.43 0.63 0.44 -0.55 8.46 8.55 1py3A1 ARG 71 HA 0.00 0.23 0.97 -0.75 4.34 4.79 1py3A1 ARG 71 HB2 -0.28 -0.11 -0.00 -0.04 1.90 1.47 1py3A1 ARG 71 HB3 -0.01 0.05 -0.07 -0.04 1.80 1.73 1py3A1 ARG 71 HG2 -0.46 0.00 -0.69 -0.04 1.67 0.48 1py3A1 ARG 71 HG3 -0.79 -0.07 -0.18 -0.04 1.67 0.58 1py3A1 ARG 71 HD2 -0.07 -0.04 -0.24 -0.04 3.22 2.83 1py3A1 ARG 71 HD3 -0.13 0.12 -0.10 -0.04 3.22 3.08 1py3A1 VAL 72 H 0.20 0.64 0.31 -0.55 8.24 8.85 1py3A1 VAL 72 HA 0.29 0.32 0.99 -0.75 4.13 4.97 1py3A1 VAL 72 HB 0.24 -0.03 0.06 -0.04 2.12 2.35 1py3A1 VAL 72 HG13 0.19 0.02 -0.09 -0.04 0.97 1.04 1py3A1 VAL 72 HG23 0.29 -0.02 -0.09 -0.04 0.95 1.08 1py3A1 VAL 73 H 0.29 0.54 0.27 -0.55 8.24 8.79 1py3A1 VAL 73 HA 0.23 0.37 1.03 -0.75 4.13 5.00 1py3A1 VAL 73 HB 0.09 -0.06 0.04 -0.04 2.12 2.14 1py3A1 VAL 73 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 1py3A1 VAL 73 HG23 -0.21 -0.02 -0.20 -0.04 0.95 0.48 1py3A1 THR 74 H 0.38 0.57 0.33 -0.55 8.28 9.01 1py3A1 THR 74 HA 0.26 0.34 1.11 -0.75 4.39 5.35 1py3A1 THR 74 HB 0.14 0.10 0.09 -0.04 4.32 4.61 1py3A1 THR 74 HG23 0.13 -0.01 -0.11 -0.04 1.22 1.19 1py3A1 GLY 75 H 0.23 0.50 0.24 -0.55 8.43 8.85 1py3A1 GLY 75 HA2 -0.02 0.33 0.88 -0.51 4.01 4.69 1py3A1 GLY 75 HA3 0.20 -0.10 0.36 -0.51 4.01 3.96 1py3A1 GLY 76 H -1.67 0.15 0.20 -0.55 8.43 6.56 1py3A1 GLY 76 HA2 -0.41 0.16 0.34 -0.51 4.01 3.59 1py3A1 GLY 76 HA3 -0.95 0.03 0.37 -0.51 4.01 2.94 1py3A1 TYR 77 H -0.04 -0.03 -0.22 -0.55 8.29 7.44 1py3A1 TYR 77 HA -0.04 0.26 0.80 -0.75 4.56 4.82 1py3A1 TYR 77 HB2 0.05 -0.08 0.06 -0.04 3.06 3.06 1py3A1 TYR 77 HB3 0.02 0.03 0.19 -0.04 2.98 3.18 1py3A1 TYR 77 HD2 0.09 -0.02 0.01 -0.04 7.15 7.20 1py3A1 TYR 77 HE2 0.09 -0.01 -0.01 -0.04 6.85 6.88 1py3A1 GLY 78 H -0.02 0.47 -0.16 -0.55 8.43 8.18 1py3A1 GLY 78 HA2 0.02 0.11 0.26 -0.51 4.01 3.89 1py3A1 GLY 78 HA3 0.04 0.12 0.58 -0.51 4.01 4.24 1py3A1 GLU 79 H 0.11 -0.11 -0.13 -0.55 8.60 7.92 1py3A1 GLU 79 HA -0.01 0.11 0.48 -0.75 4.29 4.12 1py3A1 GLU 79 HB2 0.28 -0.15 0.07 -0.04 2.09 2.25 1py3A1 GLU 79 HB3 -0.03 0.09 0.01 -0.04 1.99 2.01 1py3A1 GLU 79 HG2 0.23 0.06 -0.01 -0.04 2.34 2.58 1py3A1 GLU 79 HG3 0.13 0.08 -0.03 -0.04 2.34 2.48 1py3A1 GLN 80 H -0.18 0.23 0.30 -0.55 8.47 8.28 1py3A1 GLN 80 HA 0.07 0.27 1.00 -0.75 4.36 4.95 1py3A1 GLN 80 HB2 -0.04 -0.03 0.19 -0.04 2.15 2.23 1py3A1 GLN 80 HB3 0.04 -0.02 0.05 -0.04 2.02 2.05 1py3A1 GLN 80 HG2 0.02 0.01 -0.06 -0.04 2.40 2.33 1py3A1 GLN 80 HG3 0.00 0.18 -0.31 -0.04 2.39 2.22 1py3A1 GLN 80 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 1py3A1 GLN 80 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.63 1py3A1 TYR 81 H 0.26 0.66 0.38 -0.55 8.29 9.05 1py3A1 TYR 81 HA 0.19 0.21 0.99 -0.75 4.56 5.19 1py3A1 TYR 81 HB2 0.09 -0.08 0.03 -0.04 3.06 3.06 1py3A1 TYR 81 HB3 0.22 0.04 -0.04 -0.04 2.98 3.16 1py3A1 TYR 81 HD2 0.09 0.09 -0.28 -0.04 7.15 7.00 1py3A1 TYR 81 HE2 0.19 -0.02 -0.15 -0.04 6.85 6.83 1py3A1 TRP 82 H 0.48 0.67 0.33 -0.55 7.97 8.91 1py3A1 TRP 82 HA 0.10 0.21 0.90 -0.75 4.62 5.08 1py3A1 TRP 82 HB2 0.06 0.01 -0.01 -0.04 3.23 3.25 1py3A1 TRP 82 HB3 0.09 0.01 0.13 -0.04 3.23 3.41 1py3A1 TRP 82 HD1 0.03 -0.01 -0.12 -0.04 7.22 7.07 1py3A1 TRP 82 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.09 1py3A1 TRP 82 HE3 0.03 0.10 0.02 -0.04 7.59 7.70 1py3A1 TRP 82 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 1py3A1 TRP 82 HZ3 0.01 -0.03 -0.10 -0.04 7.13 6.96 1py3A1 TRP 82 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.11 1py3A1 SER 83 H -0.37 0.67 0.32 -0.55 8.46 8.53 1py3A1 SER 83 HA -0.72 0.31 0.61 -0.75 4.49 3.93 1py3A1 SER 83 HB2 -0.96 0.11 0.06 -0.04 3.95 3.12 1py3A1 SER 83 HB3 -0.52 -0.02 0.15 -0.04 3.93 3.50 1py3A1 PRO 84 HA -0.87 0.07 0.63 -0.51 4.44 3.75 1py3A1 PRO 84 HB2 -0.17 0.04 0.06 -0.04 2.28 2.16 1py3A1 PRO 84 HB3 -0.30 0.03 0.08 -0.04 2.02 1.78 1py3A1 PRO 84 HG2 -0.27 0.04 -0.01 -0.04 2.03 1.74 1py3A1 PRO 84 HG3 -0.14 0.07 -0.00 -0.04 2.03 1.92 1py3A1 PRO 84 HD2 -0.53 0.18 0.15 -0.04 3.68 3.45 1py3A1 PRO 84 HD3 -1.03 0.14 -0.04 -0.04 3.65 2.68 1py3A1 ASP 85 H -0.47 0.00 -0.27 -0.55 8.40 7.11 1py3A1 ASP 85 HA -0.19 0.20 0.60 -0.75 4.63 4.49 1py3A1 ASP 85 HB2 -0.14 0.07 0.11 -0.04 2.71 2.71 1py3A1 ASP 85 HB3 -0.16 0.06 -0.17 -0.04 2.70 2.39 1py3A1 HIS 86 H -0.43 0.62 0.01 -0.55 8.41 8.07 1py3A1 HIS 86 HA -0.85 0.09 0.30 -0.75 4.63 3.41 1py3A1 HIS 86 HB2 -0.26 -0.04 -0.15 -0.04 3.26 2.77 1py3A1 HIS 86 HB3 -0.20 0.09 0.13 -0.04 3.20 3.17 1py3A1 HIS 86 HD2 -0.17 0.04 -0.01 -0.04 6.97 6.78 1py3A1 HIS 86 HE1 0.17 -0.02 -0.03 -0.04 7.75 7.82 1py3A1 TYR 87 H -0.61 0.01 -0.18 -0.55 8.29 6.96 1py3A1 TYR 87 HA -0.85 0.04 0.13 -0.75 4.56 3.13 1py3A1 TYR 87 HB2 0.10 0.21 -0.01 -0.04 3.06 3.32 1py3A1 TYR 87 HB3 0.18 -0.07 0.02 -0.04 2.98 3.07 1py3A1 TYR 87 HD2 -0.10 0.07 -0.16 -0.04 7.15 6.92 1py3A1 TYR 87 HE2 -0.27 0.03 -0.13 -0.04 6.85 6.44 1py3A1 ALA 88 H -0.20 0.19 -0.45 -0.55 8.40 7.40 1py3A1 ALA 88 HA -0.02 0.13 0.58 -0.75 4.34 4.28 1py3A1 ALA 88 HB3 -0.07 0.02 0.02 -0.04 1.41 1.33 1py3A1 THR 89 H -0.33 -0.01 -0.07 -0.55 8.28 7.31 1py3A1 THR 89 HA -0.06 0.23 0.77 -0.75 4.39 4.57 1py3A1 THR 89 HB -0.20 -0.12 0.01 -0.04 4.32 3.97 1py3A1 THR 89 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 1py3A1 PHE 90 H 0.11 0.28 0.12 -0.55 8.34 8.31 1py3A1 PHE 90 HA -0.03 0.39 0.98 -0.75 4.62 5.21 1py3A1 PHE 90 HB2 -0.02 0.04 -0.06 -0.04 3.15 3.07 1py3A1 PHE 90 HB3 0.04 0.02 -0.14 -0.04 3.06 2.94 1py3A1 PHE 90 HD2 -0.03 0.05 -0.30 -0.04 7.28 6.96 1py3A1 PHE 90 HE2 -0.09 0.01 -0.18 -0.04 7.38 7.08 1py3A1 PHE 90 HZ -0.54 -0.05 -0.13 -0.04 7.32 6.56 1py3A1 GLN 91 H 0.31 0.60 0.32 -0.55 8.47 9.15 1py3A1 GLN 91 HA 0.22 0.21 0.70 -0.75 4.36 4.74 1py3A1 GLN 91 HB2 0.40 -0.09 0.00 -0.04 2.15 2.42 1py3A1 GLN 91 HB3 0.21 0.08 -0.23 -0.04 2.02 2.04 1py3A1 GLN 91 HG2 0.16 -0.02 -0.06 -0.04 2.40 2.44 1py3A1 GLN 91 HG3 0.19 -0.06 -0.38 -0.04 2.39 2.10 1py3A1 GLN 91 HE21 0.30 -0.00 -0.11 -0.04 6.97 7.11 1py3A1 GLN 91 HE22 0.68 -0.03 -0.13 -0.04 7.69 8.17 1py3A1 GLU 92 H 0.19 0.64 0.23 -0.55 8.60 9.11 1py3A1 GLU 92 HA 0.02 0.13 0.84 -0.75 4.29 4.52 1py3A1 GLU 92 HB2 0.07 -0.06 0.10 -0.04 2.09 2.15 1py3A1 GLU 92 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 1py3A1 GLU 92 HG2 0.29 -0.01 0.01 -0.04 2.34 2.59 1py3A1 GLU 92 HG3 0.21 0.04 -0.00 -0.04 2.34 2.54 1py3A1 ILE 93 H -0.07 0.65 0.36 -0.55 8.25 8.64 1py3A1 ILE 93 HA 0.02 0.22 0.75 -0.75 4.18 4.42 1py3A1 ILE 93 HB -0.01 0.02 0.04 -0.04 1.89 1.90 1py3A1 ILE 93 HG12 0.05 0.01 -0.18 -0.04 1.49 1.33 1py3A1 ILE 93 HG13 0.15 -0.03 -0.20 -0.04 1.21 1.09 1py3A1 ILE 93 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1py3A1 ILE 93 HD13 0.13 -0.00 -0.29 -0.04 0.88 0.68 1py3A1 ASP 94 H -0.01 0.68 0.32 -0.55 8.40 8.84 1py3A1 ASP 94 HA -0.01 0.20 0.85 -0.75 4.63 4.91 1py3A1 ASP 94 HB2 0.00 0.05 -0.02 -0.04 2.71 2.70 1py3A1 ASP 94 HB3 -0.01 -0.11 0.10 -0.04 2.70 2.65 1py3A1 PRO 95 HA -0.02 0.08 0.51 -0.51 4.44 4.50 1py3A1 PRO 95 HB2 -0.01 0.05 0.06 -0.04 2.28 2.33 1py3A1 PRO 95 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 1py3A1 PRO 95 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1py3A1 PRO 95 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 1py3A1 PRO 95 HD2 -0.01 0.00 0.27 -0.04 3.68 3.90 1py3A1 PRO 95 HD3 -0.02 0.42 0.29 -0.04 3.65 4.30 1py3A1 ARG 96 H -0.01 0.05 -0.26 -0.55 8.46 7.68 1py3A1 ARG 96 HA -0.01 0.13 0.23 -0.75 4.34 3.93 1py3A1 ARG 96 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.89 1py3A1 ARG 96 HB3 -0.01 0.02 0.17 -0.04 1.80 1.94 1py3A1 ARG 96 HG2 -0.00 0.00 0.02 -0.04 1.67 1.64 1py3A1 ARG 96 HG2 -0.00 0.00 0.02 -0.04 1.67 1.64 1py3A1 ARG 96 HG3 -0.00 0.00 0.03 -0.04 1.67 1.65 1py3A1 ARG 96 HG3 -0.00 0.00 0.03 -0.04 1.67 1.65 1py3A1 ARG 96 HD2 -0.01 0.02 -0.25 -0.04 3.22 2.93 1py3A1 ARG 96 HD2 -0.01 0.02 -0.25 -0.04 3.22 2.93 1py3A1 ARG 96 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 1py3A1 ARG 96 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 1py3A1 CYS 97 H -0.02 0.47 -0.38 -0.55 8.50 8.02 1py3A1 CYS 97 HA -0.01 0.21 0.00 -0.75 4.58 4.03 1py3A1 CYS 97 HB2 -0.01 -0.12 -0.32 -0.04 2.97 2.47 1py3A1 CYS 97 HB3 -0.02 -0.14 0.15 -0.04 2.97 2.91