============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 15.884 19.245 6.675 -99.200 -91.000 HIS 6 0.900 11.684 17.899 -2.690 -99.200 -91.000 HIS 27 0.900 0.758 -12.399 -0.323 -99.200 -91.000 TRP 34 1.040 -11.861 -6.384 4.302 -99.200 -91.000 TRP6 34 1.020 -13.217 -4.468 4.061 -99.200 -91.000 TYR 44 0.840 -12.677 11.192 5.623 -99.200 -91.000 PHE 65 1.000 -6.015 0.787 1.685 -99.200 -91.000 TRP 69 1.040 -3.838 5.679 1.542 -99.200 -91.000 TRP6 69 1.020 -1.889 4.351 1.621 -99.200 -91.000 TYR 73 0.840 -6.950 10.757 0.846 -99.200 -91.000 HIS 75 0.900 -0.167 8.671 1.826 -99.200 -91.000 PHE 81 1.000 9.923 -1.116 2.548 -99.200 -91.000 PHE 84 1.000 2.431 -3.721 2.950 -99.200 -91.000 HIS 90 0.900 9.897 -9.141 8.780 -99.200 -91.000 TYR 99 0.840 7.784 -2.601 -8.293 -99.200 -91.000 HIS 105 0.900 17.883 -3.325 -3.800 -99.200 -91.000 TYR 107 0.840 16.312 -3.790 4.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ygoA13 GLY 1 HA2 0.00 -0.10 0.24 -0.51 4.01 3.64 1ygoA13 GLY 1 HA3 0.00 -0.01 0.14 -0.51 4.01 3.63 1ygoA13 SER 2 H 0.01 -0.06 0.19 -0.55 8.46 8.05 1ygoA13 SER 2 HA -0.04 0.16 0.65 -0.75 4.49 4.51 1ygoA13 SER 2 HB2 -0.03 -0.03 0.02 -0.04 3.95 3.86 1ygoA13 SER 2 HB3 -0.02 0.13 -0.04 -0.04 3.93 3.96 1ygoA13 HIS 3 H 0.05 -0.00 0.25 -0.55 8.41 8.16 1ygoA13 HIS 3 HA -0.02 0.16 0.60 -0.75 4.63 4.63 1ygoA13 HIS 3 HB2 -0.03 -0.05 -0.25 -0.04 3.26 2.90 1ygoA13 HIS 3 HB3 -0.05 0.11 -0.02 -0.04 3.20 3.20 1ygoA13 HIS 3 HD2 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1ygoA13 HIS 3 HE1 -0.00 -0.01 0.05 -0.04 7.75 7.74 1ygoA13 MET 4 H 0.13 0.19 0.17 -0.55 8.47 8.42 1ygoA13 MET 4 HA 0.02 0.15 1.01 -0.75 4.52 4.94 1ygoA13 MET 4 HB2 0.06 0.01 -0.04 -0.04 2.15 2.14 1ygoA13 MET 4 HB3 0.02 0.01 0.06 -0.04 2.03 2.08 1ygoA13 MET 4 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.54 1ygoA13 MET 4 HG3 0.02 0.02 0.07 -0.04 2.56 2.63 1ygoA13 MET 4 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 1ygoA13 SER 5 H 0.01 0.09 0.13 -0.55 8.46 8.14 1ygoA13 SER 5 HA 0.13 0.02 0.33 -0.75 4.49 4.22 1ygoA13 SER 5 HB2 0.05 -0.01 0.11 -0.04 3.95 4.05 1ygoA13 SER 5 HB3 0.00 -0.05 -0.32 -0.04 3.93 3.52 1ygoA13 HIS 6 H 0.21 0.16 0.12 -0.55 8.41 8.35 1ygoA13 HIS 6 HA -0.03 0.15 0.85 -0.75 4.63 4.84 1ygoA13 HIS 6 HB2 -0.01 0.02 0.07 -0.04 3.26 3.30 1ygoA13 HIS 6 HB3 -0.01 -0.02 -0.16 -0.04 3.20 2.97 1ygoA13 HIS 6 HD2 -0.00 -0.01 -0.07 -0.04 6.97 6.84 1ygoA13 HIS 6 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1ygoA13 LEU 7 H -0.03 0.13 0.07 -0.55 8.37 7.99 1ygoA13 LEU 7 HA -0.01 0.21 0.74 -0.75 4.35 4.53 1ygoA13 LEU 7 HB2 -0.03 -0.09 0.14 -0.04 1.64 1.62 1ygoA13 LEU 7 HB3 -0.03 0.03 0.03 -0.04 1.64 1.62 1ygoA13 LEU 7 HG -0.14 0.02 -0.18 -0.04 1.64 1.31 1ygoA13 LEU 7 HD13 -0.19 0.01 0.01 -0.04 0.93 0.72 1ygoA13 LEU 7 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.73 1ygoA13 ASP 8 H 0.01 0.09 0.05 -0.55 8.40 8.01 1ygoA13 ASP 8 HA 0.01 0.19 0.78 -0.75 4.63 4.87 1ygoA13 ASP 8 HB2 0.02 -0.00 0.19 -0.04 2.71 2.87 1ygoA13 ASP 8 HB3 0.01 -0.04 0.05 -0.04 2.70 2.69 1ygoA13 ASN 9 H 0.03 0.38 -0.01 -0.55 8.53 8.37 1ygoA13 ASN 9 HA 0.05 0.09 0.87 -0.75 4.76 5.01 1ygoA13 ASN 9 HB2 0.00 0.08 -0.08 -0.04 2.88 2.85 1ygoA13 ASN 9 HB3 0.04 -0.01 -0.07 -0.04 2.79 2.71 1ygoA13 ASN 9 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.02 1ygoA13 ASN 9 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 1ygoA13 THR 10 H 0.03 0.08 0.00 -0.55 8.28 7.85 1ygoA13 THR 10 HA 0.02 0.27 0.90 -0.75 4.39 4.82 1ygoA13 THR 10 HB 0.04 0.14 0.17 -0.04 4.32 4.62 1ygoA13 THR 10 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 1ygoA13 MET 11 H 0.03 0.09 0.16 -0.55 8.47 8.20 1ygoA13 MET 11 HA 0.01 0.09 0.60 -0.75 4.52 4.46 1ygoA13 MET 11 HB2 0.03 0.03 0.04 -0.04 2.15 2.21 1ygoA13 MET 11 HB3 0.02 0.18 -0.05 -0.04 2.03 2.14 1ygoA13 MET 11 HG2 0.06 0.13 -0.08 -0.04 2.63 2.71 1ygoA13 MET 11 HG3 0.05 -0.20 0.04 -0.04 2.56 2.41 1ygoA13 MET 11 HE3 0.13 0.04 -0.06 -0.04 2.10 2.17 1ygoA13 ALA 12 H 0.00 0.18 0.15 -0.55 8.40 8.19 1ygoA13 ALA 12 HA -0.01 0.14 0.53 -0.75 4.34 4.24 1ygoA13 ALA 12 HB3 -0.02 0.03 0.13 -0.04 1.41 1.52 1ygoA13 ILE 13 H -0.05 0.44 0.13 -0.55 8.25 8.23 1ygoA13 ILE 13 HA -0.04 0.09 0.37 -0.75 4.18 3.85 1ygoA13 ILE 13 HB -0.15 -0.02 -0.10 -0.04 1.89 1.58 1ygoA13 ILE 13 HG12 -0.11 0.09 -0.07 -0.04 1.49 1.35 1ygoA13 ILE 13 HG13 -0.09 -0.10 -0.23 -0.04 1.21 0.75 1ygoA13 ILE 13 HG23 -0.13 0.04 -0.22 -0.04 0.93 0.58 1ygoA13 ILE 13 HD13 -0.42 -0.00 -0.17 -0.04 0.88 0.25 1ygoA13 ARG 14 H -0.04 0.01 -0.34 -0.55 8.46 7.54 1ygoA13 ARG 14 HA -0.03 0.15 0.26 -0.75 4.34 3.96 1ygoA13 ARG 14 HB2 -0.02 0.07 0.03 -0.04 1.90 1.95 1ygoA13 ARG 14 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.71 1ygoA13 ARG 14 HG2 -0.01 -0.13 -0.14 -0.04 1.67 1.34 1ygoA13 ARG 14 HG3 -0.01 0.06 -0.25 -0.04 1.67 1.43 1ygoA13 ARG 14 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 1ygoA13 ARG 14 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1ygoA13 LEU 15 H -0.01 0.22 -0.59 -0.55 8.37 7.45 1ygoA13 LEU 15 HA 0.01 0.06 0.40 -0.75 4.35 4.06 1ygoA13 LEU 15 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 1ygoA13 LEU 15 HB3 0.03 0.04 -0.10 -0.04 1.64 1.57 1ygoA13 LEU 15 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 1ygoA13 LEU 15 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1ygoA13 LEU 15 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1ygoA13 LEU 16 H -0.00 0.13 -0.28 -0.55 8.37 7.68 1ygoA13 LEU 16 HA -0.00 0.02 0.34 -0.75 4.35 3.95 1ygoA13 LEU 16 HB2 -0.02 -0.03 0.18 -0.04 1.64 1.72 1ygoA13 LEU 16 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.59 1ygoA13 LEU 16 HG -0.05 -0.08 -0.01 -0.04 1.64 1.46 1ygoA13 LEU 16 HD13 -0.19 0.01 -0.11 -0.04 0.93 0.59 1ygoA13 LEU 16 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1ygoA13 PRO 17 HA 0.01 0.07 0.42 -0.51 4.44 4.43 1ygoA13 PRO 17 HB2 0.01 -0.16 0.12 -0.04 2.28 2.21 1ygoA13 PRO 17 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1ygoA13 PRO 17 HG2 0.11 0.01 0.11 -0.04 2.03 2.21 1ygoA13 PRO 17 HG3 0.06 0.11 0.15 -0.04 2.03 2.31 1ygoA13 PRO 17 HD2 -0.02 0.00 0.19 -0.04 3.68 3.81 1ygoA13 PRO 17 HD3 0.06 0.29 0.24 -0.04 3.65 4.20 1ygoA13 LEU 18 H 0.00 0.21 0.23 -0.55 8.37 8.26 1ygoA13 LEU 18 HA -0.00 0.09 0.43 -0.75 4.35 4.12 1ygoA13 LEU 18 HB2 0.00 0.06 0.20 -0.04 1.64 1.87 1ygoA13 LEU 18 HB3 0.01 0.00 0.03 -0.04 1.64 1.64 1ygoA13 LEU 18 HG 0.01 0.02 0.02 -0.04 1.64 1.64 1ygoA13 LEU 18 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1ygoA13 LEU 18 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 1ygoA13 PRO 19 HA 0.01 0.06 0.35 -0.51 4.44 4.35 1ygoA13 PRO 19 HB2 0.01 0.08 -0.07 -0.04 2.28 2.25 1ygoA13 PRO 19 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1ygoA13 PRO 19 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 1ygoA13 PRO 19 HG3 0.01 0.09 0.05 -0.04 2.03 2.15 1ygoA13 PRO 19 HD2 0.01 -0.04 0.12 -0.04 3.68 3.73 1ygoA13 PRO 19 HD3 0.01 0.17 0.14 -0.04 3.65 3.92 1ygoA13 VAL 20 H -0.00 0.17 -0.76 -0.55 8.24 7.10 1ygoA13 VAL 20 HA 0.00 0.12 0.63 -0.75 4.13 4.12 1ygoA13 VAL 20 HB -0.06 0.20 0.07 -0.04 2.12 2.29 1ygoA13 VAL 20 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.76 1ygoA13 VAL 20 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1ygoA13 ARG 21 H -0.02 0.54 0.05 -0.55 8.46 8.47 1ygoA13 ARG 21 HA -0.02 0.02 0.39 -0.75 4.34 3.98 1ygoA13 ARG 21 HB2 -0.02 0.21 0.06 -0.04 1.90 2.12 1ygoA13 ARG 21 HB3 0.02 0.01 -0.00 -0.04 1.80 1.78 1ygoA13 ARG 21 HG2 0.06 -0.08 -0.04 -0.04 1.67 1.57 1ygoA13 ARG 21 HG3 0.03 -0.04 0.03 -0.04 1.67 1.64 1ygoA13 ARG 21 HD2 0.02 -0.07 -0.05 -0.04 3.22 3.08 1ygoA13 ARG 21 HD3 -0.02 0.13 -0.12 -0.04 3.22 3.17 1ygoA13 ALA 22 H 0.01 0.50 -0.42 -0.55 8.40 7.94 1ygoA13 ALA 22 HA 0.04 -0.06 0.33 -0.75 4.34 3.90 1ygoA13 ALA 22 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 1ygoA13 GLN 23 H 0.01 0.41 -0.34 -0.55 8.47 8.00 1ygoA13 GLN 23 HA 0.02 0.05 0.41 -0.75 4.36 4.07 1ygoA13 GLN 23 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 1ygoA13 GLN 23 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1ygoA13 GLN 23 HG2 -0.01 0.33 0.16 -0.04 2.40 2.84 1ygoA13 GLN 23 HG3 -0.03 -0.08 -0.10 -0.04 2.39 2.15 1ygoA13 GLN 23 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 1ygoA13 GLN 23 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1ygoA13 LEU 24 H 0.02 0.32 -0.28 -0.55 8.37 7.88 1ygoA13 LEU 24 HA 0.04 0.09 0.55 -0.75 4.35 4.28 1ygoA13 LEU 24 HB2 0.02 0.07 0.04 -0.04 1.64 1.73 1ygoA13 LEU 24 HB3 0.09 0.12 0.09 -0.04 1.64 1.90 1ygoA13 LEU 24 HG 0.20 -0.08 -0.14 -0.04 1.64 1.58 1ygoA13 LEU 24 HD13 -0.07 -0.01 0.08 -0.04 0.93 0.89 1ygoA13 LEU 24 HD23 0.23 0.02 -0.06 -0.04 0.89 1.04 1ygoA13 CYS 25 H 0.09 0.63 -0.09 -0.55 8.50 8.59 1ygoA13 CYS 25 HA 0.18 0.02 0.32 -0.75 4.58 4.34 1ygoA13 CYS 25 HB2 0.08 0.13 0.07 -0.04 2.97 3.21 1ygoA13 CYS 25 HB3 0.12 -0.30 -0.34 -0.04 2.97 2.41 1ygoA13 ALA 26 H 0.08 0.64 -0.13 -0.55 8.40 8.44 1ygoA13 ALA 26 HA 0.06 -0.10 0.36 -0.75 4.34 3.91 1ygoA13 ALA 26 HB3 0.05 0.05 0.05 -0.04 1.41 1.52 1ygoA13 HIS 27 H 0.16 0.21 -0.71 -0.55 8.41 7.53 1ygoA13 HIS 27 HA 0.01 0.07 0.40 -0.75 4.63 4.36 1ygoA13 HIS 27 HB2 0.00 0.28 0.25 -0.04 3.26 3.75 1ygoA13 HIS 27 HB3 -0.01 -0.01 0.20 -0.04 3.20 3.33 1ygoA13 HIS 27 HD2 -0.09 -0.08 -0.10 -0.04 6.97 6.66 1ygoA13 HIS 27 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1ygoA13 LEU 28 H 0.15 0.59 0.06 -0.55 8.37 8.62 1ygoA13 LEU 28 HA -0.03 0.06 0.40 -0.75 4.35 4.03 1ygoA13 LEU 28 HB2 0.17 0.06 0.12 -0.04 1.64 1.94 1ygoA13 LEU 28 HB3 0.12 -0.04 -0.04 -0.04 1.64 1.64 1ygoA13 LEU 28 HG 0.42 0.00 0.01 -0.04 1.64 2.03 1ygoA13 LEU 28 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1ygoA13 LEU 28 HD23 0.10 -0.01 0.05 -0.04 0.89 0.99 1ygoA13 ASP 29 H 0.10 0.58 -0.27 -0.55 8.40 8.26 1ygoA13 ASP 29 HA 0.14 -0.14 0.38 -0.75 4.63 4.26 1ygoA13 ASP 29 HB2 0.10 -0.24 0.13 -0.04 2.71 2.66 1ygoA13 ASP 29 HB3 0.06 0.18 0.12 -0.04 2.70 3.02 1ygoA13 ALA 30 H 0.02 0.42 -0.58 -0.55 8.40 7.72 1ygoA13 ALA 30 HA 0.02 0.02 0.48 -0.75 4.34 4.10 1ygoA13 ALA 30 HB3 -0.02 0.06 0.15 -0.04 1.41 1.56 1ygoA13 LEU 31 H -0.02 0.34 -0.28 -0.55 8.37 7.86 1ygoA13 LEU 31 HA -0.03 0.10 0.44 -0.75 4.35 4.11 1ygoA13 LEU 31 HB2 -0.04 0.15 0.16 -0.04 1.64 1.87 1ygoA13 LEU 31 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 1ygoA13 LEU 31 HG -0.06 0.03 0.06 -0.04 1.64 1.63 1ygoA13 LEU 31 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.70 1ygoA13 LEU 31 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 1ygoA13 ASP 32 H 0.05 0.26 -1.01 -0.55 8.40 7.15 1ygoA13 ASP 32 HA 0.16 0.01 0.33 -0.75 4.63 4.38 1ygoA13 ASP 32 HB2 0.04 0.08 -0.21 -0.04 2.71 2.58 1ygoA13 ASP 32 HB3 0.03 0.09 0.26 -0.04 2.70 3.04 1ygoA13 VAL 33 H 0.09 0.19 -0.16 -0.55 8.24 7.81 1ygoA13 VAL 33 HA -0.10 0.22 0.80 -0.75 4.13 4.30 1ygoA13 VAL 33 HB -0.07 -0.08 0.14 -0.04 2.12 2.06 1ygoA13 VAL 33 HG13 -0.04 0.11 -0.19 -0.04 0.97 0.82 1ygoA13 VAL 33 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.78 1ygoA13 TRP 34 H 0.28 0.24 -0.03 -0.55 7.97 7.92 1ygoA13 TRP 34 HA -0.11 0.10 0.39 -0.75 4.62 4.25 1ygoA13 TRP 34 HB2 -0.05 -0.03 -0.03 -0.04 3.23 3.08 1ygoA13 TRP 34 HB3 -0.03 0.02 0.13 -0.04 3.23 3.32 1ygoA13 TRP 34 HD1 -0.03 0.05 0.03 -0.04 7.22 7.22 1ygoA13 TRP 34 HE1 -0.02 0.11 -0.00 -0.04 10.20 10.25 1ygoA13 TRP 34 HE3 -0.06 -0.05 -0.25 -0.04 7.59 7.19 1ygoA13 TRP 34 HZ2 -0.02 0.08 -0.02 -0.04 7.44 7.45 1ygoA13 TRP 34 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.05 1ygoA13 TRP 34 HH2 -0.01 0.05 -0.02 -0.04 7.19 7.17 1ygoA13 GLN 35 H -1.25 0.17 -0.20 -0.55 8.47 6.64 1ygoA13 GLN 35 HA -1.04 0.06 0.37 -0.75 4.36 3.00 1ygoA13 GLN 35 HB2 -1.20 0.01 0.05 -0.04 2.15 0.97 1ygoA13 GLN 35 HB3 -0.57 0.10 -0.12 -0.04 2.02 1.39 1ygoA13 GLN 35 HG2 -1.14 -0.04 0.03 -0.04 2.40 1.21 1ygoA13 GLN 35 HG3 -0.82 0.05 -0.00 -0.04 2.39 1.59 1ygoA13 GLN 35 HE21 -0.34 -0.06 0.02 -0.04 6.97 6.55 1ygoA13 GLN 35 HE22 -0.21 0.05 0.00 -0.04 7.69 7.48 1ygoA13 GLN 36 H -0.35 0.13 -0.69 -0.55 8.47 7.01 1ygoA13 GLN 36 HA -0.24 0.10 0.41 -0.75 4.36 3.87 1ygoA13 GLN 36 HB2 -0.16 0.02 0.04 -0.04 2.15 2.01 1ygoA13 GLN 36 HB3 -0.16 0.24 0.14 -0.04 2.02 2.19 1ygoA13 GLN 36 HG2 -0.14 -0.02 -0.13 -0.04 2.40 2.06 1ygoA13 GLN 36 HG3 -0.10 0.03 -0.04 -0.04 2.39 2.24 1ygoA13 GLN 36 HE21 -0.08 -0.05 -0.14 -0.04 6.97 6.66 1ygoA13 GLN 36 HE22 -0.13 0.02 -0.24 -0.04 7.69 7.30 1ygoA13 LEU 37 H -0.29 0.28 -0.18 -0.55 8.37 7.63 1ygoA13 LEU 37 HA -0.33 0.10 0.34 -0.75 4.35 3.71 1ygoA13 LEU 37 HB2 -0.59 0.08 0.14 -0.04 1.64 1.22 1ygoA13 LEU 37 HB3 -0.92 0.01 -0.07 -0.04 1.64 0.62 1ygoA13 LEU 37 HG -0.12 0.04 -0.00 -0.04 1.64 1.52 1ygoA13 LEU 37 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1ygoA13 LEU 37 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1ygoA13 ALA 38 H -0.60 0.31 -0.16 -0.55 8.40 7.40 1ygoA13 ALA 38 HA -0.48 0.06 0.25 -0.75 4.34 3.41 1ygoA13 ALA 38 HB3 -0.24 0.01 0.01 -0.04 1.41 1.15 1ygoA13 THR 39 H -0.30 0.41 -0.18 -0.55 8.28 7.67 1ygoA13 THR 39 HA -0.17 -0.06 0.42 -0.75 4.39 3.82 1ygoA13 THR 39 HB -0.19 0.09 0.03 -0.04 4.32 4.20 1ygoA13 THR 39 HG23 -0.13 -0.01 0.03 -0.04 1.22 1.07 1ygoA13 ALA 40 H -0.26 0.41 -0.46 -0.55 8.40 7.55 1ygoA13 ALA 40 HA -0.15 -0.01 0.38 -0.75 4.34 3.81 1ygoA13 ALA 40 HB3 -0.21 0.05 0.11 -0.04 1.41 1.32 1ygoA13 VAL 41 H -0.27 0.40 -0.38 -0.55 8.24 7.44 1ygoA13 VAL 41 HA -0.13 0.14 0.80 -0.75 4.13 4.19 1ygoA13 VAL 41 HB -0.17 -0.05 0.11 -0.04 2.12 1.97 1ygoA13 VAL 41 HG13 -0.50 -0.01 -0.12 -0.04 0.97 0.31 1ygoA13 VAL 41 HG23 -0.49 0.03 -0.15 -0.04 0.95 0.30 1ygoA13 LYS 42 H -0.17 0.22 -0.46 -0.55 8.42 7.45 1ygoA13 LYS 42 HA -0.14 -0.07 0.41 -0.75 4.32 3.77 1ygoA13 LYS 42 HB2 -0.10 0.02 -0.43 -0.04 1.87 1.32 1ygoA13 LYS 42 HB3 -0.14 -0.04 0.15 -0.04 1.79 1.72 1ygoA13 LYS 42 HG2 -0.09 0.08 0.02 -0.04 1.46 1.42 1ygoA13 LYS 42 HG3 -0.08 -0.04 -0.03 -0.04 1.46 1.27 1ygoA13 LYS 42 HD2 -0.13 -0.00 -0.01 -0.04 1.69 1.51 1ygoA13 LYS 42 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 1ygoA13 LYS 42 HE2 -0.20 0.01 -0.21 -0.04 2.99 2.55 1ygoA13 LYS 42 HE3 -0.13 -0.05 -0.13 -0.04 2.99 2.63 1ygoA13 LEU 43 H -0.14 0.12 0.02 -0.55 8.37 7.82 1ygoA13 LEU 43 HA -0.22 0.23 0.87 -0.75 4.35 4.47 1ygoA13 LEU 43 HB2 -0.05 -0.06 -0.14 -0.04 1.64 1.35 1ygoA13 LEU 43 HB3 0.07 -0.05 -0.10 -0.04 1.64 1.53 1ygoA13 LEU 43 HG -0.05 0.22 -0.39 -0.04 1.64 1.38 1ygoA13 LEU 43 HD13 0.18 -0.04 -0.11 -0.04 0.93 0.93 1ygoA13 LEU 43 HD23 0.24 -0.03 -0.01 -0.04 0.89 1.05 1ygoA13 TYR 44 H -0.07 0.16 0.12 -0.55 8.29 7.95 1ygoA13 TYR 44 HA 0.04 0.22 0.51 -0.75 4.56 4.57 1ygoA13 TYR 44 HB2 0.08 -0.11 0.14 -0.04 3.06 3.14 1ygoA13 TYR 44 HB3 0.05 0.02 0.11 -0.04 2.98 3.12 1ygoA13 TYR 44 HD2 0.10 -0.02 0.05 -0.04 7.15 7.24 1ygoA13 TYR 44 HE2 0.14 0.04 0.00 -0.04 6.85 6.99 1ygoA13 PRO 45 HA 0.06 0.07 0.35 -0.51 4.44 4.42 1ygoA13 PRO 45 HB2 0.06 0.04 -0.01 -0.04 2.28 2.33 1ygoA13 PRO 45 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1ygoA13 PRO 45 HG2 0.05 0.07 0.09 -0.04 2.03 2.20 1ygoA13 PRO 45 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 1ygoA13 PRO 45 HD2 0.15 0.09 0.21 -0.04 3.68 4.08 1ygoA13 PRO 45 HD3 0.08 0.26 0.29 -0.04 3.65 4.24 1ygoA13 ASP 46 H 0.15 0.09 -0.56 -0.55 8.40 7.53 1ygoA13 ASP 46 HA 0.07 0.14 0.46 -0.75 4.63 4.55 1ygoA13 ASP 46 HB2 0.08 -0.01 0.01 -0.04 2.71 2.74 1ygoA13 ASP 46 HB3 0.05 0.06 0.01 -0.04 2.70 2.77 1ygoA13 GLN 47 H 0.18 0.38 -0.18 -0.55 8.47 8.30 1ygoA13 GLN 47 HA 0.13 0.13 0.52 -0.75 4.36 4.38 1ygoA13 GLN 47 HB2 0.22 0.08 0.02 -0.04 2.15 2.43 1ygoA13 GLN 47 HB3 0.21 0.01 0.02 -0.04 2.02 2.21 1ygoA13 GLN 47 HG2 0.20 -0.10 -0.02 -0.04 2.40 2.44 1ygoA13 GLN 47 HG3 0.39 -0.06 0.08 -0.04 2.39 2.77 1ygoA13 GLN 47 HE21 0.52 -0.03 0.01 -0.04 6.97 7.43 1ygoA13 GLN 47 HE22 0.22 0.06 -0.03 -0.04 7.69 7.91 1ygoA13 VAL 48 H 0.14 0.28 -0.24 -0.55 8.24 7.87 1ygoA13 VAL 48 HA 0.23 0.03 0.35 -0.75 4.13 3.98 1ygoA13 VAL 48 HB 0.12 0.15 0.00 -0.04 2.12 2.36 1ygoA13 VAL 48 HG13 0.24 -0.02 -0.02 -0.04 0.97 1.13 1ygoA13 VAL 48 HG23 0.06 0.04 -0.09 -0.04 0.95 0.92 1ygoA13 GLU 49 H 0.11 0.29 -0.48 -0.55 8.60 7.98 1ygoA13 GLU 49 HA 0.10 0.04 0.34 -0.75 4.29 4.02 1ygoA13 GLU 49 HB2 0.08 0.13 0.12 -0.04 2.09 2.37 1ygoA13 GLU 49 HB3 0.06 0.03 -0.08 -0.04 1.99 1.96 1ygoA13 GLU 49 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 1ygoA13 GLU 49 HG3 0.06 0.02 0.02 -0.04 2.34 2.41 1ygoA13 GLN 50 H 0.09 0.28 -0.29 -0.55 8.47 8.00 1ygoA13 GLN 50 HA 0.04 0.05 0.34 -0.75 4.36 4.04 1ygoA13 GLN 50 HB2 0.09 0.17 0.10 -0.04 2.15 2.47 1ygoA13 GLN 50 HB3 0.06 -0.02 0.01 -0.04 2.02 2.02 1ygoA13 GLN 50 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 1ygoA13 GLN 50 HG3 0.05 0.04 0.06 -0.04 2.39 2.50 1ygoA13 GLN 50 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 1ygoA13 GLN 50 HE22 0.04 0.03 -0.00 -0.04 7.69 7.72 1ygoA13 ILE 51 H 0.10 0.24 -0.67 -0.55 8.25 7.37 1ygoA13 ILE 51 HA 0.02 0.06 0.54 -0.75 4.18 4.05 1ygoA13 ILE 51 HB 0.18 0.11 0.17 -0.04 1.89 2.31 1ygoA13 ILE 51 HG12 0.18 -0.09 -0.18 -0.04 1.49 1.36 1ygoA13 ILE 51 HG13 0.16 0.16 -0.03 -0.04 1.21 1.46 1ygoA13 ILE 51 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.83 1ygoA13 ILE 51 HD13 0.32 -0.02 -0.12 -0.04 0.88 1.02 1ygoA13 SER 52 H 0.03 0.58 0.10 -0.55 8.46 8.63 1ygoA13 SER 52 HA -0.41 -0.04 0.30 -0.75 4.49 3.59 1ygoA13 SER 52 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1ygoA13 SER 52 HB3 0.18 -0.03 0.09 -0.04 3.93 4.14 1ygoA13 SER 53 H -0.02 0.16 -1.14 -0.55 8.46 6.90 1ygoA13 SER 53 HA -0.01 0.05 0.33 -0.75 4.49 4.09 1ygoA13 SER 53 HB2 -0.00 0.23 0.06 -0.04 3.95 4.19 1ygoA13 SER 53 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 1ygoA13 GLN 54 H -0.04 0.30 0.01 -0.55 8.47 8.19 1ygoA13 GLN 54 HA -0.03 0.10 0.37 -0.75 4.36 4.04 1ygoA13 GLN 54 HB2 -0.03 0.01 0.03 -0.04 2.15 2.12 1ygoA13 GLN 54 HB3 -0.03 0.02 0.10 -0.04 2.02 2.08 1ygoA13 GLN 54 HG2 -0.05 0.15 0.07 -0.04 2.40 2.53 1ygoA13 GLN 54 HG3 -0.08 -0.01 -0.34 -0.04 2.39 1.90 1ygoA13 GLN 54 HE21 -0.05 0.01 -0.26 -0.04 6.97 6.63 1ygoA13 GLN 54 HE22 -0.01 -0.04 -0.07 -0.04 7.69 7.53 1ygoA13 LYS 55 H -0.13 0.25 -0.63 -0.55 8.42 7.36 1ygoA13 LYS 55 HA -0.15 -0.06 0.26 -0.75 4.32 3.61 1ygoA13 LYS 55 HB2 -0.38 -0.02 -0.03 -0.04 1.87 1.40 1ygoA13 LYS 55 HB3 -0.28 0.21 -0.00 -0.04 1.79 1.68 1ygoA13 LYS 55 HG2 -0.24 -0.07 0.19 -0.04 1.46 1.30 1ygoA13 LYS 55 HG3 -0.53 -0.06 0.08 -0.04 1.46 0.91 1ygoA13 LYS 55 HD2 -0.44 -0.05 0.04 -0.04 1.69 1.20 1ygoA13 LYS 55 HD3 -0.67 -0.04 0.00 -0.04 1.68 0.93 1ygoA13 LYS 55 HE2 -0.14 0.13 -0.30 -0.04 2.99 2.64 1ygoA13 LYS 55 HE3 -0.09 -0.03 0.00 -0.04 2.99 2.83 1ygoA13 GLN 56 H -0.07 0.43 -0.83 -0.55 8.47 7.46 1ygoA13 GLN 56 HA -0.04 -0.01 0.36 -0.75 4.36 3.91 1ygoA13 GLN 56 HB2 -0.02 -0.09 0.14 -0.04 2.15 2.14 1ygoA13 GLN 56 HB3 -0.03 0.14 0.17 -0.04 2.02 2.26 1ygoA13 GLN 56 HG2 -0.02 0.17 0.05 -0.04 2.40 2.56 1ygoA13 GLN 56 HG3 -0.03 0.02 -0.25 -0.04 2.39 2.10 1ygoA13 GLN 56 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1ygoA13 GLN 56 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 1ygoA13 ARG 57 H -0.05 0.26 -0.92 -0.55 8.46 7.20 1ygoA13 ARG 57 HA -0.03 0.09 0.65 -0.75 4.34 4.30 1ygoA13 ARG 57 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.92 1ygoA13 ARG 57 HB3 -0.02 0.05 -0.08 -0.04 1.80 1.71 1ygoA13 ARG 57 HG2 -0.03 0.05 -0.09 -0.04 1.67 1.56 1ygoA13 ARG 57 HG3 -0.03 0.01 0.05 -0.04 1.67 1.66 1ygoA13 ARG 57 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 1ygoA13 ARG 57 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.11 1ygoA13 GLY 58 H -0.04 0.20 -0.02 -0.55 8.43 8.03 1ygoA13 GLY 58 HA2 -0.05 -0.01 0.37 -0.51 4.01 3.81 1ygoA13 GLY 58 HA3 -0.03 0.03 0.36 -0.51 4.01 3.85 1ygoA13 ARG 59 H -0.09 0.17 0.05 -0.55 8.46 8.03 1ygoA13 ARG 59 HA -0.04 0.19 0.80 -0.75 4.34 4.53 1ygoA13 ARG 59 HB2 -0.09 -0.05 -0.57 -0.04 1.90 1.15 1ygoA13 ARG 59 HB3 -0.07 -0.07 -0.28 -0.04 1.80 1.35 1ygoA13 ARG 59 HG2 -0.04 0.34 -0.50 -0.04 1.67 1.43 1ygoA13 ARG 59 HG3 -0.04 0.00 -0.19 -0.04 1.67 1.40 1ygoA13 ARG 59 HD2 -0.03 -0.17 0.03 -0.04 3.22 3.02 1ygoA13 ARG 59 HD3 -0.02 0.13 0.07 -0.04 3.22 3.36 1ygoA13 SER 60 H -0.03 0.23 0.05 -0.55 8.46 8.17 1ygoA13 SER 60 HA -0.03 0.08 0.43 -0.75 4.49 4.21 1ygoA13 SER 60 HB2 0.01 0.13 0.08 -0.04 3.95 4.13 1ygoA13 SER 60 HB3 0.01 0.06 0.17 -0.04 3.93 4.13 1ygoA13 ALA 61 H -0.15 0.31 0.30 -0.55 8.40 8.32 1ygoA13 ALA 61 HA -0.19 0.15 0.33 -0.75 4.34 3.88 1ygoA13 ALA 61 HB3 -0.57 0.03 0.06 -0.04 1.41 0.89 1ygoA13 SER 62 H 0.09 0.14 -0.14 -0.55 8.46 8.00 1ygoA13 SER 62 HA 0.35 0.09 0.36 -0.75 4.49 4.54 1ygoA13 SER 62 HB2 0.16 0.07 0.01 -0.04 3.95 4.16 1ygoA13 SER 62 HB3 0.27 0.05 0.04 -0.04 3.93 4.25 1ygoA13 ASN 63 H 0.09 0.13 -0.67 -0.55 8.53 7.53 1ygoA13 ASN 63 HA 0.09 0.07 0.34 -0.75 4.76 4.51 1ygoA13 ASN 63 HB2 0.05 -0.09 0.07 -0.04 2.88 2.86 1ygoA13 ASN 63 HB3 0.03 0.16 0.09 -0.04 2.79 3.03 1ygoA13 ASN 63 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1ygoA13 ASN 63 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1ygoA13 GLU 64 H 0.07 0.31 -0.13 -0.55 8.60 8.31 1ygoA13 GLU 64 HA 0.07 0.09 0.43 -0.75 4.29 4.12 1ygoA13 GLU 64 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 1ygoA13 GLU 64 HB3 0.10 0.00 -0.02 -0.04 1.99 2.03 1ygoA13 GLU 64 HG2 0.06 0.01 -0.12 -0.04 2.34 2.26 1ygoA13 GLU 64 HG3 0.05 -0.03 0.05 -0.04 2.34 2.37 1ygoA13 PHE 65 H 0.27 0.41 -0.22 -0.55 8.34 8.25 1ygoA13 PHE 65 HA 0.15 0.02 0.33 -0.75 4.62 4.36 1ygoA13 PHE 65 HB2 0.15 -0.02 0.02 -0.04 3.15 3.25 1ygoA13 PHE 65 HB3 0.13 0.01 0.12 -0.04 3.06 3.27 1ygoA13 PHE 65 HD2 0.06 -0.01 -0.05 -0.04 7.28 7.24 1ygoA13 PHE 65 HE2 -0.35 0.04 -0.14 -0.04 7.38 6.89 1ygoA13 PHE 65 HZ -1.05 0.08 -0.18 -0.04 7.32 6.12 1ygoA13 LEU 66 H 0.10 0.53 -0.33 -0.55 8.37 8.13 1ygoA13 LEU 66 HA -0.24 -0.00 0.33 -0.75 4.35 3.68 1ygoA13 LEU 66 HB2 0.07 0.18 0.14 -0.04 1.64 2.00 1ygoA13 LEU 66 HB3 0.02 0.03 -0.10 -0.04 1.64 1.55 1ygoA13 LEU 66 HG 0.10 -0.02 -0.04 -0.04 1.64 1.63 1ygoA13 LEU 66 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1ygoA13 LEU 66 HD23 0.14 -0.04 -0.07 -0.04 0.89 0.88 1ygoA13 ASN 67 H 0.04 0.29 -0.39 -0.55 8.53 7.93 1ygoA13 ASN 67 HA 0.01 0.10 0.43 -0.75 4.76 4.55 1ygoA13 ASN 67 HB2 0.05 0.06 0.23 -0.04 2.88 3.18 1ygoA13 ASN 67 HB3 0.04 -0.02 0.00 -0.04 2.79 2.78 1ygoA13 ASN 67 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1ygoA13 ASN 67 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 1ygoA13 ILE 68 H 0.09 0.51 -0.03 -0.55 8.25 8.27 1ygoA13 ILE 68 HA 0.07 0.06 0.39 -0.75 4.18 3.94 1ygoA13 ILE 68 HB 0.22 0.02 0.05 -0.04 1.89 2.14 1ygoA13 ILE 68 HG12 0.09 -0.02 -0.00 -0.04 1.49 1.52 1ygoA13 ILE 68 HG13 0.10 0.11 0.08 -0.04 1.21 1.46 1ygoA13 ILE 68 HG23 0.18 -0.02 -0.07 -0.04 0.93 0.98 1ygoA13 ILE 68 HD13 0.16 -0.03 -0.10 -0.04 0.88 0.87 1ygoA13 TRP 69 H 0.17 0.59 -0.14 -0.55 7.97 8.04 1ygoA13 TRP 69 HA 0.28 0.03 0.41 -0.75 4.62 4.58 1ygoA13 TRP 69 HB2 -0.21 -0.01 0.05 -0.04 3.23 3.02 1ygoA13 TRP 69 HB3 -0.53 0.06 -0.01 -0.04 3.23 2.71 1ygoA13 TRP 69 HD1 -0.01 0.02 0.03 -0.04 7.22 7.21 1ygoA13 TRP 69 HE1 0.10 0.06 0.01 -0.04 10.20 10.33 1ygoA13 TRP 69 HE3 -0.45 0.04 -0.14 -0.04 7.59 7.00 1ygoA13 TRP 69 HZ2 -0.52 0.02 -0.05 -0.04 7.44 6.85 1ygoA13 TRP 69 HZ3 -0.15 -0.02 -0.09 -0.04 7.13 6.83 1ygoA13 TRP 69 HH2 -0.27 -0.03 -0.21 -0.04 7.19 6.64 1ygoA13 GLY 70 H 0.04 0.29 -0.88 -0.55 8.43 7.33 1ygoA13 GLY 70 HA2 -0.23 -0.09 0.92 -0.51 4.01 4.11 1ygoA13 GLY 70 HA3 -0.10 0.15 0.30 -0.51 4.01 3.85 1ygoA13 GLY 71 H -0.08 -0.07 0.04 -0.55 8.43 7.77 1ygoA13 GLY 71 HA2 -0.05 -0.03 0.39 -0.51 4.01 3.81 1ygoA13 GLY 71 HA3 -0.04 0.37 0.90 -0.51 4.01 4.72 1ygoA13 GLN 72 H -0.06 0.39 -0.15 -0.55 8.47 8.11 1ygoA13 GLN 72 HA -0.15 0.12 0.52 -0.75 4.36 4.10 1ygoA13 GLN 72 HB2 -0.28 0.23 0.13 -0.04 2.15 2.19 1ygoA13 GLN 72 HB3 -0.39 -0.03 0.07 -0.04 2.02 1.62 1ygoA13 GLN 72 HG2 -0.07 -0.04 -0.00 -0.04 2.40 2.25 1ygoA13 GLN 72 HG3 -0.04 0.04 0.10 -0.04 2.39 2.45 1ygoA13 GLN 72 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1ygoA13 GLN 72 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 1ygoA13 TYR 73 H -0.03 -0.08 -0.14 -0.55 8.29 7.49 1ygoA13 TYR 73 HA -0.04 0.28 0.86 -0.75 4.56 4.90 1ygoA13 TYR 73 HB2 -0.14 0.00 0.03 -0.04 3.06 2.91 1ygoA13 TYR 73 HB3 -0.13 0.03 0.06 -0.04 2.98 2.90 1ygoA13 TYR 73 HD2 0.09 0.03 0.03 -0.04 7.15 7.25 1ygoA13 TYR 73 HE2 0.22 -0.02 -0.06 -0.04 6.85 6.95 1ygoA13 ASN 74 H -0.05 -0.19 -0.22 -0.55 8.53 7.52 1ygoA13 ASN 74 HA -0.06 -0.08 0.36 -0.75 4.76 4.23 1ygoA13 ASN 74 HB2 -0.04 0.07 -0.22 -0.04 2.88 2.64 1ygoA13 ASN 74 HB3 -0.04 0.16 0.22 -0.04 2.79 3.09 1ygoA13 ASN 74 HD21 -0.02 0.06 0.02 -0.04 7.03 7.04 1ygoA13 ASN 74 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 1ygoA13 HIS 75 H -0.13 -0.05 0.01 -0.55 8.41 7.69 1ygoA13 HIS 75 HA -0.15 0.23 0.49 -0.75 4.63 4.45 1ygoA13 HIS 75 HB2 -0.72 0.13 0.16 -0.04 3.26 2.79 1ygoA13 HIS 75 HB3 -0.61 -0.03 0.16 -0.04 3.20 2.67 1ygoA13 HIS 75 HD2 -0.09 -0.12 0.13 -0.04 6.97 6.85 1ygoA13 HIS 75 HE1 0.33 0.09 0.02 -0.04 7.75 8.14 1ygoA13 THR 76 H 0.03 0.24 0.24 -0.55 8.28 8.24 1ygoA13 THR 76 HA -0.03 0.10 0.80 -0.75 4.39 4.50 1ygoA13 THR 76 HB 0.03 -0.22 0.08 -0.04 4.32 4.17 1ygoA13 THR 76 HG23 0.02 0.08 -0.04 -0.04 1.22 1.23 1ygoA13 VAL 77 H 0.02 0.39 0.18 -0.55 8.24 8.27 1ygoA13 VAL 77 HA 0.04 0.11 0.40 -0.75 4.13 3.93 1ygoA13 VAL 77 HB 0.13 0.02 0.04 -0.04 2.12 2.27 1ygoA13 VAL 77 HG13 0.07 0.07 0.01 -0.04 0.97 1.07 1ygoA13 VAL 77 HG23 0.06 -0.02 0.10 -0.04 0.95 1.05 1ygoA13 GLN 78 H 0.05 0.02 -0.41 -0.55 8.47 7.58 1ygoA13 GLN 78 HA 0.08 0.10 0.40 -0.75 4.36 4.18 1ygoA13 GLN 78 HB2 0.05 -0.02 0.09 -0.04 2.15 2.22 1ygoA13 GLN 78 HB3 0.07 0.02 0.06 -0.04 2.02 2.13 1ygoA13 GLN 78 HG2 0.05 0.02 -0.02 -0.04 2.40 2.41 1ygoA13 GLN 78 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 1ygoA13 GLN 78 HE21 0.04 -0.04 0.03 -0.04 6.97 6.95 1ygoA13 GLN 78 HE22 0.04 0.05 0.04 -0.04 7.69 7.77 1ygoA13 THR 79 H 0.05 0.12 -0.04 -0.55 8.28 7.85 1ygoA13 THR 79 HA 0.08 0.09 0.34 -0.75 4.39 4.15 1ygoA13 THR 79 HB -0.23 0.04 0.03 -0.04 4.32 4.12 1ygoA13 THR 79 HG23 0.13 0.03 0.01 -0.04 1.22 1.35 1ygoA13 LEU 80 H 0.04 0.17 -0.50 -0.55 8.37 7.53 1ygoA13 LEU 80 HA 0.11 0.06 0.36 -0.75 4.35 4.12 1ygoA13 LEU 80 HB2 0.08 -0.01 0.04 -0.04 1.64 1.71 1ygoA13 LEU 80 HB3 0.11 0.12 0.13 -0.04 1.64 1.96 1ygoA13 LEU 80 HG 0.16 0.03 -0.28 -0.04 1.64 1.50 1ygoA13 LEU 80 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1ygoA13 LEU 80 HD23 0.13 -0.00 -0.04 -0.04 0.89 0.94 1ygoA13 PHE 81 H 0.25 0.50 -0.12 -0.55 8.34 8.42 1ygoA13 PHE 81 HA 0.21 0.04 0.44 -0.75 4.62 4.55 1ygoA13 PHE 81 HB2 0.10 0.09 0.20 -0.04 3.15 3.50 1ygoA13 PHE 81 HB3 0.08 -0.00 0.14 -0.04 3.06 3.24 1ygoA13 PHE 81 HD2 0.11 0.01 -0.10 -0.04 7.28 7.26 1ygoA13 PHE 81 HE2 0.10 0.04 -0.07 -0.04 7.38 7.41 1ygoA13 PHE 81 HZ 0.15 0.03 -0.08 -0.04 7.32 7.39 1ygoA13 ALA 82 H 0.24 0.46 -0.01 -0.55 8.40 8.54 1ygoA13 ALA 82 HA 0.16 0.02 0.35 -0.75 4.34 4.12 1ygoA13 ALA 82 HB3 0.10 0.02 0.03 -0.04 1.41 1.53 1ygoA13 LEU 83 H -0.00 0.22 -0.85 -0.55 8.37 7.20 1ygoA13 LEU 83 HA -0.07 0.07 0.42 -0.75 4.35 4.02 1ygoA13 LEU 83 HB2 -0.09 0.06 0.06 -0.04 1.64 1.64 1ygoA13 LEU 83 HB3 -0.32 0.26 0.21 -0.04 1.64 1.75 1ygoA13 LEU 83 HG -0.37 -0.06 -0.37 -0.04 1.64 0.80 1ygoA13 LEU 83 HD13 -0.24 -0.00 -0.05 -0.04 0.93 0.60 1ygoA13 LEU 83 HD23 -0.38 -0.03 -0.06 -0.04 0.89 0.38 1ygoA13 PHE 84 H -0.25 0.47 -0.03 -0.55 8.34 7.98 1ygoA13 PHE 84 HA -0.02 0.01 0.39 -0.75 4.62 4.24 1ygoA13 PHE 84 HB2 -0.13 0.18 0.08 -0.04 3.15 3.24 1ygoA13 PHE 84 HB3 -0.05 -0.11 0.02 -0.04 3.06 2.88 1ygoA13 PHE 84 HD2 -0.09 0.01 0.00 -0.04 7.28 7.17 1ygoA13 PHE 84 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 1ygoA13 PHE 84 HZ 0.08 -0.03 -0.06 -0.04 7.32 7.27 1ygoA13 LYS 85 H 0.08 0.31 -0.53 -0.55 8.42 7.73 1ygoA13 LYS 85 HA 0.09 -0.05 0.28 -0.75 4.32 3.88 1ygoA13 LYS 85 HB2 0.07 0.26 0.08 -0.04 1.87 2.24 1ygoA13 LYS 85 HB3 0.06 0.02 -0.04 -0.04 1.79 1.78 1ygoA13 LYS 85 HG2 0.07 -0.02 0.00 -0.04 1.46 1.47 1ygoA13 LYS 85 HG3 0.07 -0.01 -0.04 -0.04 1.46 1.44 1ygoA13 LYS 85 HD2 0.20 -0.04 -0.08 -0.04 1.69 1.72 1ygoA13 LYS 85 HD3 0.09 0.05 0.01 -0.04 1.68 1.79 1ygoA13 LYS 85 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 1ygoA13 LYS 85 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 1ygoA13 LYS 86 H 0.03 0.45 -0.57 -0.55 8.42 7.77 1ygoA13 LYS 86 HA 0.01 0.04 0.40 -0.75 4.32 4.01 1ygoA13 LYS 86 HB2 -0.03 0.22 0.21 -0.04 1.87 2.23 1ygoA13 LYS 86 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.70 1ygoA13 LYS 86 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1ygoA13 LYS 86 HG3 -0.03 0.01 0.06 -0.04 1.46 1.46 1ygoA13 LYS 86 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 1ygoA13 LYS 86 HD3 -0.08 0.00 0.02 -0.04 1.68 1.58 1ygoA13 LYS 86 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.81 1ygoA13 LYS 86 HE3 -0.05 -0.00 -0.17 -0.04 2.99 2.73 1ygoA13 LEU 87 H 0.04 0.23 -0.07 -0.55 8.37 8.02 1ygoA13 LEU 87 HA -0.00 0.17 0.67 -0.75 4.35 4.44 1ygoA13 LEU 87 HB2 0.02 -0.03 0.07 -0.04 1.64 1.67 1ygoA13 LEU 87 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.56 1ygoA13 LEU 87 HG -0.02 0.03 0.07 -0.04 1.64 1.68 1ygoA13 LEU 87 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.80 1ygoA13 LEU 87 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1ygoA13 LYS 88 H 0.06 0.21 -0.65 -0.55 8.42 7.48 1ygoA13 LYS 88 HA 0.12 -0.00 0.23 -0.75 4.32 3.92 1ygoA13 LYS 88 HB2 -0.01 0.18 -0.23 -0.04 1.87 1.77 1ygoA13 LYS 88 HB3 -0.03 -0.11 0.23 -0.04 1.79 1.83 1ygoA13 LYS 88 HG2 0.07 -0.08 0.03 -0.04 1.46 1.44 1ygoA13 LYS 88 HG3 0.05 0.27 -0.03 -0.04 1.46 1.71 1ygoA13 LYS 88 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1ygoA13 LYS 88 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 1ygoA13 LYS 88 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1ygoA13 LYS 88 HE3 0.00 0.04 -0.25 -0.04 2.99 2.74 1ygoA13 LEU 89 H 0.11 0.41 -0.20 -0.55 8.37 8.15 1ygoA13 LEU 89 HA 0.01 0.21 0.67 -0.75 4.35 4.48 1ygoA13 LEU 89 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 1ygoA13 LEU 89 HB3 -0.13 -0.21 0.15 -0.04 1.64 1.40 1ygoA13 LEU 89 HG 0.04 0.14 -0.23 -0.04 1.64 1.55 1ygoA13 LEU 89 HD13 0.19 -0.00 0.01 -0.04 0.93 1.09 1ygoA13 LEU 89 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1ygoA13 HIS 90 H 0.15 0.54 -0.09 -0.55 8.41 8.46 1ygoA13 HIS 90 HA -0.04 0.06 0.27 -0.75 4.63 4.17 1ygoA13 HIS 90 HB2 -0.01 0.03 0.08 -0.04 3.26 3.32 1ygoA13 HIS 90 HB3 0.00 0.04 0.01 -0.04 3.20 3.20 1ygoA13 HIS 90 HD2 0.00 -0.12 -0.26 -0.04 6.97 6.54 1ygoA13 HIS 90 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 1ygoA13 ASN 91 H 0.03 0.07 -0.43 -0.55 8.53 7.65 1ygoA13 ASN 91 HA 0.02 0.14 0.41 -0.75 4.76 4.58 1ygoA13 ASN 91 HB2 0.02 0.03 0.06 -0.04 2.88 2.95 1ygoA13 ASN 91 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 1ygoA13 ASN 91 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 1ygoA13 ASN 91 HD22 0.15 0.03 -0.03 -0.04 7.74 7.85 1ygoA13 ALA 92 H -0.16 0.10 -0.08 -0.55 8.40 7.71 1ygoA13 ALA 92 HA -0.18 0.05 0.33 -0.75 4.34 3.78 1ygoA13 ALA 92 HB3 -1.09 0.02 0.06 -0.04 1.41 0.36 1ygoA13 MET 93 H -0.28 0.36 -0.51 -0.55 8.47 7.49 1ygoA13 MET 93 HA -0.30 0.02 0.32 -0.75 4.52 3.80 1ygoA13 MET 93 HB2 -0.15 0.16 0.07 -0.04 2.15 2.18 1ygoA13 MET 93 HB3 -0.21 0.00 -0.09 -0.04 2.03 1.70 1ygoA13 MET 93 HG2 -0.69 -0.01 -0.05 -0.04 2.63 1.85 1ygoA13 MET 93 HG3 -0.23 -0.04 -0.07 -0.04 2.56 2.18 1ygoA13 MET 93 HE3 -0.16 0.01 -0.08 -0.04 2.10 1.83 1ygoA13 ARG 94 H -0.07 0.46 -0.10 -0.55 8.46 8.20 1ygoA13 ARG 94 HA 0.01 0.02 0.37 -0.75 4.34 3.98 1ygoA13 ARG 94 HB2 -0.02 0.15 0.19 -0.04 1.90 2.19 1ygoA13 ARG 94 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 1ygoA13 ARG 94 HG2 -0.00 0.01 0.05 -0.04 1.67 1.69 1ygoA13 ARG 94 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 1ygoA13 ARG 94 HD2 0.02 0.22 0.08 -0.04 3.22 3.50 1ygoA13 ARG 94 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1ygoA13 LEU 95 H -0.07 0.28 -0.61 -0.55 8.37 7.42 1ygoA13 LEU 95 HA -0.02 0.04 0.36 -0.75 4.35 3.98 1ygoA13 LEU 95 HB2 -0.11 0.10 0.13 -0.04 1.64 1.72 1ygoA13 LEU 95 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.45 1ygoA13 LEU 95 HG -0.10 0.01 0.01 -0.04 1.64 1.52 1ygoA13 LEU 95 HD13 -0.33 0.01 -0.09 -0.04 0.93 0.47 1ygoA13 LEU 95 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 1ygoA13 ILE 96 H 0.03 0.47 -0.27 -0.55 8.25 7.93 1ygoA13 ILE 96 HA 0.25 0.19 0.84 -0.75 4.18 4.70 1ygoA13 ILE 96 HB 0.18 -0.13 0.20 -0.04 1.89 2.10 1ygoA13 ILE 96 HG12 0.12 0.09 0.01 -0.04 1.49 1.66 1ygoA13 ILE 96 HG13 0.13 0.20 -0.02 -0.04 1.21 1.48 1ygoA13 ILE 96 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 1ygoA13 ILE 96 HD13 0.31 -0.04 -0.05 -0.04 0.88 1.06 1ygoA13 LYS 97 H 0.13 0.42 -0.43 -0.55 8.42 7.99 1ygoA13 LYS 97 HA 0.28 0.04 0.62 -0.75 4.32 4.50 1ygoA13 LYS 97 HB2 0.05 0.13 0.18 -0.04 1.87 2.19 1ygoA13 LYS 97 HB3 -0.02 -0.02 0.22 -0.04 1.79 1.93 1ygoA13 LYS 97 HG2 0.37 -0.03 -0.12 -0.04 1.46 1.63 1ygoA13 LYS 97 HG3 0.07 -0.07 -0.49 -0.04 1.46 0.92 1ygoA13 LYS 97 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 1ygoA13 LYS 97 HD3 0.23 -0.04 -0.08 -0.04 1.68 1.75 1ygoA13 LYS 97 HE2 -0.03 0.03 0.01 -0.04 2.99 2.97 1ygoA13 LYS 97 HE3 -0.17 -0.02 0.02 -0.04 2.99 2.78 1ygoA13 ASP 98 H 0.25 0.08 -0.52 -0.55 8.40 7.66 1ygoA13 ASP 98 HA 0.12 0.11 0.34 -0.75 4.63 4.44 1ygoA13 ASP 98 HB2 0.04 0.05 -0.52 -0.04 2.71 2.24 1ygoA13 ASP 98 HB3 -0.18 -0.01 -0.06 -0.04 2.70 2.40 1ygoA13 TYR 99 H 0.28 0.02 0.13 -0.55 8.29 8.17 1ygoA13 TYR 99 HA 0.05 0.26 0.90 -0.75 4.56 5.02 1ygoA13 TYR 99 HB2 0.09 0.03 0.09 -0.04 3.06 3.22 1ygoA13 TYR 99 HB3 0.06 -0.03 0.12 -0.04 2.98 3.08 1ygoA13 TYR 99 HD2 0.05 -0.07 -0.05 -0.04 7.15 7.04 1ygoA13 TYR 99 HE2 0.03 0.06 -0.02 -0.04 6.85 6.88 1ygoA13 VAL 100 H 0.15 -0.04 0.04 -0.55 8.24 7.84 1ygoA13 VAL 100 HA 0.08 0.11 0.74 -0.75 4.13 4.31 1ygoA13 VAL 100 HB -0.07 -0.07 0.12 -0.04 2.12 2.07 1ygoA13 VAL 100 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.94 1ygoA13 VAL 100 HG23 0.05 0.05 0.06 -0.04 0.95 1.06 1ygoA13 SER 101 H -0.01 0.01 0.08 -0.55 8.46 7.99 1ygoA13 SER 101 HA 0.01 0.17 0.35 -0.75 4.49 4.27 1ygoA13 SER 101 HB2 -0.00 -0.23 0.05 -0.04 3.95 3.72 1ygoA13 SER 101 HB3 0.00 0.16 0.10 -0.04 3.93 4.15 1ygoA13 GLU 102 H 0.01 0.19 0.17 -0.55 8.60 8.43 1ygoA13 GLU 102 HA 0.12 0.24 0.69 -0.75 4.29 4.58 1ygoA13 GLU 102 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 1ygoA13 GLU 102 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 1ygoA13 GLU 102 HG2 -0.13 0.02 0.12 -0.04 2.34 2.30 1ygoA13 GLU 102 HG3 -0.08 0.06 0.01 -0.04 2.34 2.29 1ygoA13 ASP 103 H 0.02 -0.00 -0.15 -0.55 8.40 7.71 1ygoA13 ASP 103 HA 0.03 0.18 0.40 -0.75 4.63 4.48 1ygoA13 ASP 103 HB2 0.01 -0.07 0.08 -0.04 2.71 2.69 1ygoA13 ASP 103 HB3 0.01 0.03 -0.11 -0.04 2.70 2.58 1ygoA13 LEU 104 H 0.01 0.09 -0.48 -0.55 8.37 7.44 1ygoA13 LEU 104 HA 0.13 0.15 0.48 -0.75 4.35 4.36 1ygoA13 LEU 104 HB2 0.18 0.01 0.05 -0.04 1.64 1.84 1ygoA13 LEU 104 HB3 -0.07 -0.06 -0.04 -0.04 1.64 1.43 1ygoA13 LEU 104 HG -0.09 0.11 -0.28 -0.04 1.64 1.34 1ygoA13 LEU 104 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.58 1ygoA13 LEU 104 HD23 -0.22 0.00 -0.11 -0.04 0.89 0.52 1ygoA13 HIS 105 H 0.09 0.22 -0.72 -0.55 8.41 7.46 1ygoA13 HIS 105 HA -0.14 0.03 0.51 -0.75 4.63 4.28 1ygoA13 HIS 105 HB2 -0.04 0.15 0.19 -0.04 3.26 3.52 1ygoA13 HIS 105 HB3 -0.05 0.01 0.18 -0.04 3.20 3.30 1ygoA13 HIS 105 HD2 -0.05 0.02 -0.03 -0.04 6.97 6.86 1ygoA13 HIS 105 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68 1ygoA13 LYS 106 H -0.19 0.14 0.23 -0.55 8.42 8.04 1ygoA13 LYS 106 HA 0.03 0.13 0.51 -0.75 4.32 4.23 1ygoA13 LYS 106 HB2 0.07 -0.02 -0.04 -0.04 1.87 1.84 1ygoA13 LYS 106 HB3 0.06 0.17 -0.13 -0.04 1.79 1.84 1ygoA13 LYS 106 HG2 0.10 0.14 -0.20 -0.04 1.46 1.47 1ygoA13 LYS 106 HG3 0.17 -0.07 -0.23 -0.04 1.46 1.28 1ygoA13 LYS 106 HD2 0.32 -0.05 -0.05 -0.04 1.69 1.86 1ygoA13 LYS 106 HD3 0.13 0.01 -0.21 -0.04 1.68 1.57 1ygoA13 LYS 106 HE2 0.09 0.01 -0.04 -0.04 2.99 3.00 1ygoA13 LYS 106 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.93 1ygoA13 TYR 107 H -0.03 0.20 0.17 -0.55 8.29 8.08 1ygoA13 TYR 107 HA 0.01 0.19 0.64 -0.75 4.56 4.64 1ygoA13 TYR 107 HB2 0.00 0.01 0.12 -0.04 3.06 3.15 1ygoA13 TYR 107 HB3 0.00 -0.01 0.06 -0.04 2.98 2.99 1ygoA13 TYR 107 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.06 1ygoA13 TYR 107 HE2 -0.01 -0.06 0.00 -0.04 6.85 6.74 1ygoA13 ILE 108 H -0.36 -0.15 -0.25 -0.55 8.25 6.94 1ygoA13 ILE 108 HA -0.34 0.05 0.37 -0.75 4.18 3.50 1ygoA13 ILE 108 HB -0.19 -0.08 0.01 -0.04 1.89 1.59 1ygoA13 ILE 108 HG12 -0.45 0.05 0.02 -0.04 1.49 1.06 1ygoA13 ILE 108 HG13 -0.34 0.05 0.05 -0.04 1.21 0.93 1ygoA13 ILE 108 HG23 -0.08 0.03 -0.18 -0.04 0.93 0.66 1ygoA13 ILE 108 HD13 -0.76 -0.09 0.05 -0.04 0.88 0.04 1ygoA13 PRO 109 HA 0.02 0.01 0.42 -0.51 4.44 4.38 1ygoA13 PRO 109 HB2 0.02 0.13 -0.03 -0.04 2.28 2.36 1ygoA13 PRO 109 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 1ygoA13 PRO 109 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 1ygoA13 PRO 109 HG3 0.03 -0.01 0.08 -0.04 2.03 2.09 1ygoA13 PRO 109 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 1ygoA13 PRO 109 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 1ygoA13 ARG 110 H 0.01 0.05 0.08 -0.55 8.46 8.04 1ygoA13 ARG 110 HA 0.00 0.20 0.37 -0.75 4.34 4.15 1ygoA13 ARG 110 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1ygoA13 ARG 110 HB3 0.01 -0.00 0.07 -0.04 1.80 1.83 1ygoA13 ARG 110 HG2 0.01 -0.02 0.01 -0.04 1.67 1.62 1ygoA13 ARG 110 HG3 0.01 0.03 -0.01 -0.04 1.67 1.65 1ygoA13 ARG 110 HD2 0.01 0.09 -0.09 -0.04 3.22 3.18 1ygoA13 ARG 110 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13