============================================================================= 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 2.583 16.433 11.390 -99.200 -91.000 HIS 6 0.900 5.673 12.987 2.922 -99.200 -91.000 HIS 27 0.900 0.708 -12.042 0.604 -99.200 -91.000 TRP 34 1.040 -11.345 -6.080 4.464 -99.200 -91.000 TRP6 34 1.020 -12.862 -4.274 4.384 -99.200 -91.000 TYR 44 0.840 -13.309 11.369 5.529 -99.200 -91.000 PHE 65 1.000 -6.152 1.281 1.596 -99.200 -91.000 TRP 69 1.040 -3.932 6.346 1.520 -99.200 -91.000 TRP6 69 1.020 -1.728 5.507 1.442 -99.200 -91.000 TYR 73 0.840 -8.138 11.251 -0.162 -99.200 -91.000 HIS 75 0.900 0.726 9.226 1.425 -99.200 -91.000 PHE 81 1.000 9.861 -1.055 4.110 -99.200 -91.000 PHE 84 1.000 2.173 -3.805 3.034 -99.200 -91.000 HIS 90 0.900 9.915 -9.618 9.038 -99.200 -91.000 TYR 99 0.840 7.234 -2.464 -7.833 -99.200 -91.000 HIS 105 0.900 19.734 -3.104 -2.032 -99.200 -91.000 TYR 107 0.840 13.935 -4.723 4.361 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ygoA1 GLY 1 HA2 0.01 -0.14 0.24 -0.51 4.01 3.62 1ygoA1 GLY 1 HA3 -0.00 0.00 0.15 -0.51 4.01 3.65 1ygoA1 SER 2 H 0.04 -0.12 0.17 -0.55 8.46 8.01 1ygoA1 SER 2 HA -0.02 0.21 0.74 -0.75 4.49 4.66 1ygoA1 SER 2 HB2 0.04 -0.06 -0.04 -0.04 3.95 3.85 1ygoA1 SER 2 HB3 -0.02 0.04 0.09 -0.04 3.93 4.01 1ygoA1 HIS 3 H 0.11 -0.04 0.21 -0.55 8.41 8.14 1ygoA1 HIS 3 HA -0.01 0.14 0.94 -0.75 4.63 4.95 1ygoA1 HIS 3 HB2 -0.00 0.01 0.16 -0.04 3.26 3.39 1ygoA1 HIS 3 HB3 -0.00 0.01 -0.01 -0.04 3.20 3.15 1ygoA1 HIS 3 HD2 0.01 -0.08 0.06 -0.04 6.97 6.91 1ygoA1 HIS 3 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1ygoA1 MET 4 H -0.02 0.03 0.24 -0.55 8.47 8.17 1ygoA1 MET 4 HA 0.02 0.28 0.77 -0.75 4.52 4.83 1ygoA1 MET 4 HB2 -0.08 0.08 -0.17 -0.04 2.15 1.93 1ygoA1 MET 4 HB3 -0.09 -0.17 0.03 -0.04 2.03 1.76 1ygoA1 MET 4 HG2 -0.00 -0.02 0.10 -0.04 2.63 2.67 1ygoA1 MET 4 HG3 -0.00 0.14 0.01 -0.04 2.56 2.67 1ygoA1 MET 4 HE3 0.01 -0.03 -0.03 -0.04 2.10 2.01 1ygoA1 SER 5 H 0.07 -0.04 0.18 -0.55 8.46 8.12 1ygoA1 SER 5 HA 0.10 0.06 0.33 -0.75 4.49 4.23 1ygoA1 SER 5 HB2 0.06 0.02 0.08 -0.04 3.95 4.08 1ygoA1 SER 5 HB3 0.05 -0.04 -0.37 -0.04 3.93 3.54 1ygoA1 HIS 6 H -0.06 -0.12 -0.82 -0.55 8.41 6.86 1ygoA1 HIS 6 HA 0.03 -0.06 0.29 -0.75 4.63 4.13 1ygoA1 HIS 6 HB2 0.01 0.02 -0.33 -0.04 3.26 2.92 1ygoA1 HIS 6 HB3 0.00 0.10 0.27 -0.04 3.20 3.54 1ygoA1 HIS 6 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.89 1ygoA1 HIS 6 HE1 0.11 -0.12 0.02 -0.04 7.75 7.71 1ygoA1 LEU 7 H 0.05 0.16 -0.06 -0.55 8.37 7.98 1ygoA1 LEU 7 HA 0.05 0.19 0.49 -0.75 4.35 4.32 1ygoA1 LEU 7 HB2 0.04 0.08 0.08 -0.04 1.64 1.79 1ygoA1 LEU 7 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 1ygoA1 LEU 7 HG 0.03 0.02 0.13 -0.04 1.64 1.78 1ygoA1 LEU 7 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 1ygoA1 LEU 7 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 1ygoA1 ASP 8 H 0.11 -0.02 -0.59 -0.55 8.40 7.35 1ygoA1 ASP 8 HA 0.04 0.24 0.84 -0.75 4.63 5.01 1ygoA1 ASP 8 HB2 0.09 -0.07 -0.10 -0.04 2.71 2.58 1ygoA1 ASP 8 HB3 0.05 -0.04 0.03 -0.04 2.70 2.69 1ygoA1 ASN 9 H 0.04 0.18 0.04 -0.55 8.53 8.24 1ygoA1 ASN 9 HA 0.03 0.11 0.77 -0.75 4.76 4.91 1ygoA1 ASN 9 HB2 0.01 0.00 -0.11 -0.04 2.88 2.74 1ygoA1 ASN 9 HB3 0.00 -0.01 0.03 -0.04 2.79 2.77 1ygoA1 ASN 9 HD21 -0.03 -0.02 0.06 -0.04 7.03 7.00 1ygoA1 ASN 9 HD22 -0.07 0.01 0.03 -0.04 7.74 7.66 1ygoA1 THR 10 H 0.04 0.14 0.08 -0.55 8.28 7.99 1ygoA1 THR 10 HA 0.03 0.24 0.92 -0.75 4.39 4.83 1ygoA1 THR 10 HB 0.07 -0.14 0.00 -0.04 4.32 4.21 1ygoA1 THR 10 HG23 0.06 0.05 0.13 -0.04 1.22 1.42 1ygoA1 MET 11 H 0.04 0.17 0.16 -0.55 8.47 8.29 1ygoA1 MET 11 HA 0.02 0.03 0.44 -0.75 4.52 4.26 1ygoA1 MET 11 HB2 0.04 0.07 0.04 -0.04 2.15 2.27 1ygoA1 MET 11 HB3 0.04 0.04 0.14 -0.04 2.03 2.21 1ygoA1 MET 11 HG2 0.08 -0.10 0.21 -0.04 2.63 2.78 1ygoA1 MET 11 HG3 0.09 -0.05 0.05 -0.04 2.56 2.61 1ygoA1 MET 11 HE3 0.17 -0.01 -0.05 -0.04 2.10 2.16 1ygoA1 ALA 12 H -0.00 0.12 0.26 -0.55 8.40 8.23 1ygoA1 ALA 12 HA -0.02 0.28 0.65 -0.75 4.34 4.50 1ygoA1 ALA 12 HB3 -0.04 0.00 0.18 -0.04 1.41 1.51 1ygoA1 ILE 13 H -0.04 0.50 0.19 -0.55 8.25 8.35 1ygoA1 ILE 13 HA 0.01 0.07 0.38 -0.75 4.18 3.89 1ygoA1 ILE 13 HB -0.09 -0.13 0.04 -0.04 1.89 1.66 1ygoA1 ILE 13 HG12 0.05 0.06 -0.07 -0.04 1.49 1.49 1ygoA1 ILE 13 HG13 0.03 -0.11 -0.20 -0.04 1.21 0.89 1ygoA1 ILE 13 HG23 -0.03 0.05 -0.14 -0.04 0.93 0.76 1ygoA1 ILE 13 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.59 1ygoA1 ARG 14 H -0.04 -0.01 -0.32 -0.55 8.46 7.54 1ygoA1 ARG 14 HA -0.03 0.17 0.30 -0.75 4.34 4.03 1ygoA1 ARG 14 HB2 -0.03 0.06 0.00 -0.04 1.90 1.90 1ygoA1 ARG 14 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.72 1ygoA1 ARG 14 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1ygoA1 ARG 14 HG3 -0.02 -0.15 -0.11 -0.04 1.67 1.35 1ygoA1 ARG 14 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1ygoA1 ARG 14 HD3 -0.02 0.06 -0.19 -0.04 3.22 3.03 1ygoA1 LEU 15 H -0.00 0.28 -0.56 -0.55 8.37 7.54 1ygoA1 LEU 15 HA 0.01 0.07 0.49 -0.75 4.35 4.17 1ygoA1 LEU 15 HB2 0.01 -0.10 0.04 -0.04 1.64 1.56 1ygoA1 LEU 15 HB3 0.04 0.05 -0.04 -0.04 1.64 1.65 1ygoA1 LEU 15 HG 0.02 0.01 0.05 -0.04 1.64 1.67 1ygoA1 LEU 15 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 1ygoA1 LEU 15 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.81 1ygoA1 LEU 16 H 0.02 0.11 -0.19 -0.55 8.37 7.76 1ygoA1 LEU 16 HA 0.05 0.00 0.35 -0.75 4.35 3.99 1ygoA1 LEU 16 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 1ygoA1 LEU 16 HB3 -0.01 0.02 0.07 -0.04 1.64 1.68 1ygoA1 LEU 16 HG -0.06 -0.08 -0.02 -0.04 1.64 1.44 1ygoA1 LEU 16 HD13 -0.18 0.00 -0.14 -0.04 0.93 0.57 1ygoA1 LEU 16 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.82 1ygoA1 PRO 17 HA 0.02 0.08 0.43 -0.51 4.44 4.47 1ygoA1 PRO 17 HB2 0.05 -0.16 0.13 -0.04 2.28 2.26 1ygoA1 PRO 17 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 1ygoA1 PRO 17 HG2 0.12 -0.00 0.11 -0.04 2.03 2.21 1ygoA1 PRO 17 HG3 0.07 0.12 0.15 -0.04 2.03 2.32 1ygoA1 PRO 17 HD2 0.09 -0.00 0.19 -0.04 3.68 3.92 1ygoA1 PRO 17 HD3 0.09 0.26 0.24 -0.04 3.65 4.21 1ygoA1 LEU 18 H 0.01 0.22 0.24 -0.55 8.37 8.29 1ygoA1 LEU 18 HA 0.01 0.07 0.41 -0.75 4.35 4.09 1ygoA1 LEU 18 HB2 0.01 0.06 0.20 -0.04 1.64 1.87 1ygoA1 LEU 18 HB3 0.01 -0.01 0.01 -0.04 1.64 1.62 1ygoA1 LEU 18 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1ygoA1 LEU 18 HD13 0.00 0.03 0.02 -0.04 0.93 0.94 1ygoA1 LEU 18 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1ygoA1 PRO 19 HA 0.02 0.07 0.34 -0.51 4.44 4.35 1ygoA1 PRO 19 HB2 0.02 0.07 -0.07 -0.04 2.28 2.26 1ygoA1 PRO 19 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1ygoA1 PRO 19 HG2 0.03 0.04 -0.04 -0.04 2.03 2.02 1ygoA1 PRO 19 HG3 0.02 0.09 0.04 -0.04 2.03 2.14 1ygoA1 PRO 19 HD2 0.02 -0.04 0.07 -0.04 3.68 3.70 1ygoA1 PRO 19 HD3 0.01 0.16 0.13 -0.04 3.65 3.92 1ygoA1 VAL 20 H 0.02 0.22 -0.78 -0.55 8.24 7.15 1ygoA1 VAL 20 HA 0.04 0.13 0.64 -0.75 4.13 4.18 1ygoA1 VAL 20 HB 0.00 0.23 0.10 -0.04 2.12 2.41 1ygoA1 VAL 20 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 1ygoA1 VAL 20 HG23 0.08 -0.01 -0.03 -0.04 0.95 0.95 1ygoA1 ARG 21 H -0.01 0.51 0.06 -0.55 8.46 8.47 1ygoA1 ARG 21 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1ygoA1 ARG 21 HB2 -0.01 0.13 0.05 -0.04 1.90 2.03 1ygoA1 ARG 21 HB3 0.02 0.09 0.06 -0.04 1.80 1.93 1ygoA1 ARG 21 HG2 0.07 -0.01 -0.07 -0.04 1.67 1.62 1ygoA1 ARG 21 HG3 0.06 -0.14 0.08 -0.04 1.67 1.64 1ygoA1 ARG 21 HD2 0.02 0.12 -0.06 -0.04 3.22 3.26 1ygoA1 ARG 21 HD3 0.09 -0.04 -0.04 -0.04 3.22 3.19 1ygoA1 ALA 22 H 0.02 0.43 -0.51 -0.55 8.40 7.80 1ygoA1 ALA 22 HA 0.04 -0.07 0.31 -0.75 4.34 3.87 1ygoA1 ALA 22 HB3 0.02 0.07 0.01 -0.04 1.41 1.47 1ygoA1 GLN 23 H 0.03 0.51 -0.57 -0.55 8.47 7.89 1ygoA1 GLN 23 HA 0.04 0.06 0.43 -0.75 4.36 4.14 1ygoA1 GLN 23 HB2 0.03 0.23 0.18 -0.04 2.15 2.54 1ygoA1 GLN 23 HB3 0.03 -0.00 -0.00 -0.04 2.02 2.00 1ygoA1 GLN 23 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 1ygoA1 GLN 23 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 1ygoA1 GLN 23 HE21 0.03 0.00 0.01 -0.04 6.97 6.98 1ygoA1 GLN 23 HE22 0.04 -0.01 0.02 -0.04 7.69 7.71 1ygoA1 LEU 24 H 0.05 0.32 -0.10 -0.55 8.37 8.09 1ygoA1 LEU 24 HA 0.10 0.09 0.52 -0.75 4.35 4.30 1ygoA1 LEU 24 HB2 0.06 0.07 0.07 -0.04 1.64 1.79 1ygoA1 LEU 24 HB3 0.10 0.07 0.09 -0.04 1.64 1.87 1ygoA1 LEU 24 HG 0.05 -0.07 0.05 -0.04 1.64 1.63 1ygoA1 LEU 24 HD13 0.05 0.03 -0.02 -0.04 0.93 0.95 1ygoA1 LEU 24 HD23 0.26 -0.02 -0.23 -0.04 0.89 0.86 1ygoA1 CYS 25 H 0.08 0.61 -0.07 -0.55 8.50 8.57 1ygoA1 CYS 25 HA 0.11 -0.01 0.29 -0.75 4.58 4.22 1ygoA1 CYS 25 HB2 0.06 0.13 0.02 -0.04 2.97 3.14 1ygoA1 CYS 25 HB3 0.08 -0.28 -0.14 -0.04 2.97 2.59 1ygoA1 ALA 26 H 0.06 0.53 -0.31 -0.55 8.40 8.14 1ygoA1 ALA 26 HA 0.03 -0.02 0.38 -0.75 4.34 3.98 1ygoA1 ALA 26 HB3 0.04 0.06 0.08 -0.04 1.41 1.56 1ygoA1 HIS 27 H 0.14 0.30 -0.43 -0.55 8.41 7.88 1ygoA1 HIS 27 HA 0.01 0.07 0.43 -0.75 4.63 4.38 1ygoA1 HIS 27 HB2 -0.00 0.10 0.14 -0.04 3.26 3.46 1ygoA1 HIS 27 HB3 -0.01 0.10 0.26 -0.04 3.20 3.52 1ygoA1 HIS 27 HD2 -0.00 0.01 0.02 -0.04 6.97 6.96 1ygoA1 HIS 27 HE1 -0.06 -0.12 -0.09 -0.04 7.75 7.44 1ygoA1 LEU 28 H 0.01 0.68 0.04 -0.55 8.37 8.56 1ygoA1 LEU 28 HA -0.28 0.04 0.36 -0.75 4.35 3.71 1ygoA1 LEU 28 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 1ygoA1 LEU 28 HB3 0.03 -0.09 -0.04 -0.04 1.64 1.49 1ygoA1 LEU 28 HG 0.20 -0.00 -0.03 -0.04 1.64 1.76 1ygoA1 LEU 28 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 1ygoA1 LEU 28 HD23 -0.08 0.02 0.02 -0.04 0.89 0.81 1ygoA1 ASP 29 H 0.01 0.35 -0.75 -0.55 8.40 7.46 1ygoA1 ASP 29 HA 0.04 -0.15 0.43 -0.75 4.63 4.19 1ygoA1 ASP 29 HB2 0.01 -0.01 0.16 -0.04 2.71 2.83 1ygoA1 ASP 29 HB3 0.01 0.37 0.15 -0.04 2.70 3.19 1ygoA1 ALA 30 H -0.01 0.51 -0.18 -0.55 8.40 8.17 1ygoA1 ALA 30 HA 0.01 0.06 0.47 -0.75 4.34 4.13 1ygoA1 ALA 30 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1ygoA1 LEU 31 H -0.07 0.20 -0.37 -0.55 8.37 7.59 1ygoA1 LEU 31 HA -0.03 0.09 0.42 -0.75 4.35 4.08 1ygoA1 LEU 31 HB2 -0.12 0.01 0.13 -0.04 1.64 1.62 1ygoA1 LEU 31 HB3 -0.04 -0.06 -0.07 -0.04 1.64 1.42 1ygoA1 LEU 31 HG -0.04 0.05 0.05 -0.04 1.64 1.65 1ygoA1 LEU 31 HD13 -0.15 -0.00 -0.04 -0.04 0.93 0.70 1ygoA1 LEU 31 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1ygoA1 ASP 32 H 0.04 0.27 -0.60 -0.55 8.40 7.56 1ygoA1 ASP 32 HA 0.18 -0.04 0.35 -0.75 4.63 4.36 1ygoA1 ASP 32 HB2 0.05 0.12 -0.20 -0.04 2.71 2.65 1ygoA1 ASP 32 HB3 0.04 0.10 0.23 -0.04 2.70 3.03 1ygoA1 VAL 33 H 0.09 0.20 -0.11 -0.55 8.24 7.87 1ygoA1 VAL 33 HA -0.11 0.21 0.78 -0.75 4.13 4.25 1ygoA1 VAL 33 HB -0.08 -0.05 0.13 -0.04 2.12 2.08 1ygoA1 VAL 33 HG13 -0.04 0.11 -0.23 -0.04 0.97 0.76 1ygoA1 VAL 33 HG23 -0.02 -0.00 -0.13 -0.04 0.95 0.76 1ygoA1 TRP 34 H 0.28 0.22 -0.04 -0.55 7.97 7.87 1ygoA1 TRP 34 HA -0.15 0.13 0.39 -0.75 4.62 4.23 1ygoA1 TRP 34 HB2 -0.10 0.00 -0.07 -0.04 3.23 3.02 1ygoA1 TRP 34 HB3 -0.06 0.02 0.06 -0.04 3.23 3.20 1ygoA1 TRP 34 HD1 -0.05 0.02 0.01 -0.04 7.22 7.17 1ygoA1 TRP 34 HE1 -0.03 0.12 -0.01 -0.04 10.20 10.24 1ygoA1 TRP 34 HE3 -0.09 -0.04 -0.23 -0.04 7.59 7.19 1ygoA1 TRP 34 HZ2 -0.02 0.07 -0.02 -0.04 7.44 7.43 1ygoA1 TRP 34 HZ3 -0.02 0.01 -0.04 -0.04 7.13 7.04 1ygoA1 TRP 34 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 1ygoA1 GLN 35 H -1.30 0.17 -0.17 -0.55 8.47 6.63 1ygoA1 GLN 35 HA -0.89 0.05 0.40 -0.75 4.36 3.16 1ygoA1 GLN 35 HB2 -1.52 0.02 0.06 -0.04 2.15 0.66 1ygoA1 GLN 35 HB3 -0.63 0.10 -0.05 -0.04 2.02 1.40 1ygoA1 GLN 35 HG2 -0.52 -0.08 0.09 -0.04 2.40 1.84 1ygoA1 GLN 35 HG3 -0.69 0.03 0.01 -0.04 2.39 1.70 1ygoA1 GLN 35 HE21 -0.29 -0.09 -0.19 -0.04 6.97 6.36 1ygoA1 GLN 35 HE22 -0.20 0.07 -0.09 -0.04 7.69 7.43 1ygoA1 GLN 36 H -0.36 0.13 -0.59 -0.55 8.47 7.10 1ygoA1 GLN 36 HA -0.24 0.09 0.38 -0.75 4.36 3.84 1ygoA1 GLN 36 HB2 -0.17 0.12 0.07 -0.04 2.15 2.12 1ygoA1 GLN 36 HB3 -0.16 0.04 0.03 -0.04 2.02 1.89 1ygoA1 GLN 36 HG2 -0.12 0.05 0.02 -0.04 2.40 2.31 1ygoA1 GLN 36 HG3 -0.18 -0.03 -0.02 -0.04 2.39 2.12 1ygoA1 GLN 36 HE21 -0.09 0.07 0.03 -0.04 6.97 6.94 1ygoA1 GLN 36 HE22 -0.09 0.02 0.01 -0.04 7.69 7.59 1ygoA1 LEU 37 H -0.35 0.23 -0.76 -0.55 8.37 6.94 1ygoA1 LEU 37 HA -0.35 0.21 0.71 -0.75 4.35 4.17 1ygoA1 LEU 37 HB2 -0.65 0.11 0.17 -0.04 1.64 1.22 1ygoA1 LEU 37 HB3 -0.81 -0.01 -0.06 -0.04 1.64 0.72 1ygoA1 LEU 37 HG -0.19 0.08 -0.12 -0.04 1.64 1.37 1ygoA1 LEU 37 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.73 1ygoA1 LEU 37 HD23 -0.18 0.01 -0.08 -0.04 0.89 0.59 1ygoA1 ALA 38 H -0.54 0.31 0.07 -0.55 8.40 7.69 1ygoA1 ALA 38 HA -0.23 0.08 0.29 -0.75 4.34 3.73 1ygoA1 ALA 38 HB3 -0.12 0.02 0.03 -0.04 1.41 1.30 1ygoA1 THR 39 H -0.26 0.39 -0.10 -0.55 8.28 7.77 1ygoA1 THR 39 HA -0.14 -0.03 0.41 -0.75 4.39 3.88 1ygoA1 THR 39 HB -0.18 0.07 -0.05 -0.04 4.32 4.12 1ygoA1 THR 39 HG23 -0.11 0.00 0.02 -0.04 1.22 1.08 1ygoA1 ALA 40 H -0.23 0.07 -0.73 -0.55 8.40 6.96 1ygoA1 ALA 40 HA -0.15 0.02 0.35 -0.75 4.34 3.82 1ygoA1 ALA 40 HB3 -0.22 0.03 0.13 -0.04 1.41 1.31 1ygoA1 VAL 41 H -0.22 0.35 -0.45 -0.55 8.24 7.37 1ygoA1 VAL 41 HA -0.13 0.16 0.77 -0.75 4.13 4.17 1ygoA1 VAL 41 HB -0.16 -0.03 0.12 -0.04 2.12 2.01 1ygoA1 VAL 41 HG13 -0.51 -0.02 -0.11 -0.04 0.97 0.30 1ygoA1 VAL 41 HG23 -0.31 0.03 -0.10 -0.04 0.95 0.53 1ygoA1 LYS 42 H -0.13 0.25 -0.52 -0.55 8.42 7.47 1ygoA1 LYS 42 HA -0.11 -0.06 0.41 -0.75 4.32 3.81 1ygoA1 LYS 42 HB2 -0.08 0.04 -0.42 -0.04 1.87 1.36 1ygoA1 LYS 42 HB3 -0.11 -0.04 0.17 -0.04 1.79 1.76 1ygoA1 LYS 42 HG2 -0.07 0.07 0.02 -0.04 1.46 1.43 1ygoA1 LYS 42 HG3 -0.06 -0.04 -0.03 -0.04 1.46 1.30 1ygoA1 LYS 42 HD2 -0.09 0.00 -0.02 -0.04 1.69 1.54 1ygoA1 LYS 42 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 1ygoA1 LYS 42 HE2 -0.14 0.03 -0.16 -0.04 2.99 2.68 1ygoA1 LYS 42 HE3 -0.08 -0.06 -0.14 -0.04 2.99 2.67 1ygoA1 LEU 43 H -0.10 0.12 0.05 -0.55 8.37 7.90 1ygoA1 LEU 43 HA -0.28 0.22 0.85 -0.75 4.35 4.38 1ygoA1 LEU 43 HB2 -0.01 0.00 -0.17 -0.04 1.64 1.42 1ygoA1 LEU 43 HB3 0.05 -0.04 -0.12 -0.04 1.64 1.49 1ygoA1 LEU 43 HG 0.04 0.22 -0.21 -0.04 1.64 1.64 1ygoA1 LEU 43 HD13 0.29 -0.03 -0.09 -0.04 0.93 1.07 1ygoA1 LEU 43 HD23 0.10 -0.03 0.05 -0.04 0.89 0.98 1ygoA1 TYR 44 H -0.26 0.15 0.12 -0.55 8.29 7.76 1ygoA1 TYR 44 HA 0.03 0.22 0.51 -0.75 4.56 4.57 1ygoA1 TYR 44 HB2 0.08 -0.11 0.14 -0.04 3.06 3.13 1ygoA1 TYR 44 HB3 0.05 0.01 0.11 -0.04 2.98 3.11 1ygoA1 TYR 44 HD2 0.08 -0.01 0.04 -0.04 7.15 7.21 1ygoA1 TYR 44 HE2 0.06 0.04 0.00 -0.04 6.85 6.91 1ygoA1 PRO 45 HA 0.08 0.08 0.38 -0.51 4.44 4.47 1ygoA1 PRO 45 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1ygoA1 PRO 45 HB3 0.05 0.06 0.11 -0.04 2.02 2.20 1ygoA1 PRO 45 HG2 0.06 0.08 0.09 -0.04 2.03 2.22 1ygoA1 PRO 45 HG3 0.04 0.11 0.12 -0.04 2.03 2.26 1ygoA1 PRO 45 HD2 0.15 0.08 0.22 -0.04 3.68 4.09 1ygoA1 PRO 45 HD3 0.13 0.26 0.29 -0.04 3.65 4.29 1ygoA1 ASP 46 H 0.14 0.12 -0.40 -0.55 8.40 7.72 1ygoA1 ASP 46 HA 0.07 0.13 0.44 -0.75 4.63 4.52 1ygoA1 ASP 46 HB2 0.05 0.04 0.06 -0.04 2.71 2.82 1ygoA1 ASP 46 HB3 0.09 0.00 0.00 -0.04 2.70 2.75 1ygoA1 GLN 47 H 0.18 0.30 -0.27 -0.55 8.47 8.14 1ygoA1 GLN 47 HA 0.13 0.13 0.53 -0.75 4.36 4.39 1ygoA1 GLN 47 HB2 0.20 0.10 0.03 -0.04 2.15 2.44 1ygoA1 GLN 47 HB3 0.20 0.02 0.02 -0.04 2.02 2.21 1ygoA1 GLN 47 HG2 0.22 -0.08 -0.04 -0.04 2.40 2.45 1ygoA1 GLN 47 HG3 0.36 -0.04 0.07 -0.04 2.39 2.74 1ygoA1 GLN 47 HE21 0.13 -0.02 -0.03 -0.04 6.97 7.01 1ygoA1 GLN 47 HE22 0.12 0.05 -0.02 -0.04 7.69 7.81 1ygoA1 VAL 48 H 0.14 0.27 -0.24 -0.55 8.24 7.87 1ygoA1 VAL 48 HA 0.24 0.03 0.36 -0.75 4.13 4.01 1ygoA1 VAL 48 HB 0.13 0.17 0.06 -0.04 2.12 2.43 1ygoA1 VAL 48 HG13 0.28 -0.01 -0.02 -0.04 0.97 1.18 1ygoA1 VAL 48 HG23 0.08 0.05 -0.07 -0.04 0.95 0.97 1ygoA1 GLU 49 H 0.11 0.33 -0.43 -0.55 8.60 8.06 1ygoA1 GLU 49 HA 0.10 0.03 0.39 -0.75 4.29 4.05 1ygoA1 GLU 49 HB2 0.07 0.13 0.14 -0.04 2.09 2.39 1ygoA1 GLU 49 HB3 0.06 0.05 -0.04 -0.04 1.99 2.01 1ygoA1 GLU 49 HG2 0.07 -0.04 0.05 -0.04 2.34 2.37 1ygoA1 GLU 49 HG3 0.05 0.02 0.02 -0.04 2.34 2.40 1ygoA1 GLN 50 H 0.08 0.29 -0.27 -0.55 8.47 8.03 1ygoA1 GLN 50 HA 0.03 0.05 0.34 -0.75 4.36 4.03 1ygoA1 GLN 50 HB2 0.07 0.05 0.14 -0.04 2.15 2.36 1ygoA1 GLN 50 HB3 0.06 0.05 -0.05 -0.04 2.02 2.03 1ygoA1 GLN 50 HG2 0.03 -0.01 0.00 -0.04 2.40 2.38 1ygoA1 GLN 50 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 1ygoA1 GLN 50 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 1ygoA1 GLN 50 HE22 0.03 0.01 -0.02 -0.04 7.69 7.66 1ygoA1 ILE 51 H 0.08 0.26 -0.52 -0.55 8.25 7.52 1ygoA1 ILE 51 HA -0.02 0.07 0.48 -0.75 4.18 3.95 1ygoA1 ILE 51 HB 0.11 0.10 0.10 -0.04 1.89 2.15 1ygoA1 ILE 51 HG12 0.15 -0.05 -0.16 -0.04 1.49 1.39 1ygoA1 ILE 51 HG13 0.14 0.18 0.00 -0.04 1.21 1.48 1ygoA1 ILE 51 HG23 -0.10 -0.02 -0.00 -0.04 0.93 0.76 1ygoA1 ILE 51 HD13 0.31 -0.02 -0.14 -0.04 0.88 0.99 1ygoA1 SER 52 H 0.01 0.62 0.02 -0.55 8.46 8.56 1ygoA1 SER 52 HA -0.42 -0.02 0.36 -0.75 4.49 3.66 1ygoA1 SER 52 HB2 0.18 0.06 0.13 -0.04 3.95 4.28 1ygoA1 SER 52 HB3 0.04 0.06 0.12 -0.04 3.93 4.11 1ygoA1 SER 53 H -0.02 0.57 -0.12 -0.55 8.46 8.35 1ygoA1 SER 53 HA -0.03 0.03 0.35 -0.75 4.49 4.09 1ygoA1 SER 53 HB2 0.00 0.00 0.07 -0.04 3.95 3.98 1ygoA1 SER 53 HB3 -0.01 0.07 0.03 -0.04 3.93 3.99 1ygoA1 GLN 54 H -0.06 0.28 -0.45 -0.55 8.47 7.70 1ygoA1 GLN 54 HA -0.04 0.04 0.37 -0.75 4.36 3.98 1ygoA1 GLN 54 HB2 -0.05 0.20 0.22 -0.04 2.15 2.48 1ygoA1 GLN 54 HB3 -0.06 -0.08 -0.10 -0.04 2.02 1.74 1ygoA1 GLN 54 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 1ygoA1 GLN 54 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.33 1ygoA1 GLN 54 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1ygoA1 GLN 54 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1ygoA1 LYS 55 H -0.17 0.53 -0.26 -0.55 8.42 7.97 1ygoA1 LYS 55 HA -0.14 -0.06 0.10 -0.75 4.32 3.47 1ygoA1 LYS 55 HB2 -0.40 -0.15 -0.01 -0.04 1.87 1.26 1ygoA1 LYS 55 HB3 -0.31 0.23 0.10 -0.04 1.79 1.76 1ygoA1 LYS 55 HG2 -0.17 0.06 -0.19 -0.04 1.46 1.12 1ygoA1 LYS 55 HG3 -0.23 0.01 0.05 -0.04 1.46 1.25 1ygoA1 LYS 55 HD2 -0.56 0.01 -0.00 -0.04 1.69 1.09 1ygoA1 LYS 55 HD3 -0.21 0.05 -0.02 -0.04 1.68 1.46 1ygoA1 LYS 55 HE2 -0.41 -0.16 0.09 -0.04 2.99 2.47 1ygoA1 LYS 55 HE3 -1.26 -0.10 0.03 -0.04 2.99 1.63 1ygoA1 GLN 56 H -0.09 0.34 -0.50 -0.55 8.47 7.68 1ygoA1 GLN 56 HA -0.05 -0.01 0.37 -0.75 4.36 3.91 1ygoA1 GLN 56 HB2 -0.04 0.25 0.17 -0.04 2.15 2.49 1ygoA1 GLN 56 HB3 -0.03 -0.03 -0.04 -0.04 2.02 1.88 1ygoA1 GLN 56 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 1ygoA1 GLN 56 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.37 1ygoA1 GLN 56 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1ygoA1 GLN 56 HE22 -0.01 -0.07 -0.11 -0.04 7.69 7.46 1ygoA1 ARG 57 H -0.05 0.40 -0.50 -0.55 8.46 7.76 1ygoA1 ARG 57 HA -0.02 0.09 0.70 -0.75 4.34 4.36 1ygoA1 ARG 57 HB2 -0.03 0.04 0.19 -0.04 1.90 2.07 1ygoA1 ARG 57 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 1ygoA1 ARG 57 HG2 -0.02 -0.03 -0.07 -0.04 1.67 1.51 1ygoA1 ARG 57 HG3 -0.03 0.15 0.06 -0.04 1.67 1.81 1ygoA1 ARG 57 HD2 -0.02 -0.02 0.00 -0.04 3.22 3.14 1ygoA1 ARG 57 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1ygoA1 GLY 58 H -0.03 0.36 -0.17 -0.55 8.43 8.05 1ygoA1 GLY 58 HA2 -0.03 0.03 0.32 -0.51 4.01 3.81 1ygoA1 GLY 58 HA3 -0.02 -0.04 0.36 -0.51 4.01 3.79 1ygoA1 ARG 59 H -0.06 0.30 -0.24 -0.55 8.46 7.92 1ygoA1 ARG 59 HA -0.03 0.17 0.86 -0.75 4.34 4.59 1ygoA1 ARG 59 HB2 -0.06 0.30 -0.21 -0.04 1.90 1.90 1ygoA1 ARG 59 HB3 -0.05 -0.21 -0.06 -0.04 1.80 1.44 1ygoA1 ARG 59 HG2 -0.02 0.30 -0.18 -0.04 1.67 1.72 1ygoA1 ARG 59 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.53 1ygoA1 ARG 59 HD2 -0.01 -0.10 0.02 -0.04 3.22 3.08 1ygoA1 ARG 59 HD3 -0.01 -0.04 0.12 -0.04 3.22 3.25 1ygoA1 SER 60 H -0.03 0.19 0.08 -0.55 8.46 8.15 1ygoA1 SER 60 HA -0.07 0.25 0.95 -0.75 4.49 4.86 1ygoA1 SER 60 HB2 0.01 -0.08 0.07 -0.04 3.95 3.91 1ygoA1 SER 60 HB3 0.00 -0.02 -0.10 -0.04 3.93 3.78 1ygoA1 ALA 61 H -0.19 0.30 0.14 -0.55 8.40 8.09 1ygoA1 ALA 61 HA -0.21 0.17 0.36 -0.75 4.34 3.91 1ygoA1 ALA 61 HB3 -0.61 0.04 0.02 -0.04 1.41 0.82 1ygoA1 SER 62 H 0.03 0.15 -0.17 -0.55 8.46 7.92 1ygoA1 SER 62 HA 0.24 0.09 0.38 -0.75 4.49 4.45 1ygoA1 SER 62 HB2 0.16 0.03 -0.09 -0.04 3.95 4.00 1ygoA1 SER 62 HB3 0.15 0.06 0.03 -0.04 3.93 4.12 1ygoA1 ASN 63 H 0.06 0.10 -0.48 -0.55 8.53 7.67 1ygoA1 ASN 63 HA 0.08 0.07 0.33 -0.75 4.76 4.49 1ygoA1 ASN 63 HB2 0.04 0.01 0.04 -0.04 2.88 2.92 1ygoA1 ASN 63 HB3 0.02 0.08 0.14 -0.04 2.79 2.99 1ygoA1 ASN 63 HD21 -0.00 0.13 0.06 -0.04 7.03 7.18 1ygoA1 ASN 63 HD22 0.01 0.04 -0.09 -0.04 7.74 7.65 1ygoA1 GLU 64 H 0.05 0.35 -0.15 -0.55 8.60 8.31 1ygoA1 GLU 64 HA 0.05 0.09 0.39 -0.75 4.29 4.07 1ygoA1 GLU 64 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 1ygoA1 GLU 64 HB3 0.07 -0.01 -0.11 -0.04 1.99 1.90 1ygoA1 GLU 64 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1ygoA1 GLU 64 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.32 1ygoA1 PHE 65 H 0.24 0.45 -0.28 -0.55 8.34 8.19 1ygoA1 PHE 65 HA 0.12 0.01 0.34 -0.75 4.62 4.34 1ygoA1 PHE 65 HB2 0.13 -0.00 0.05 -0.04 3.15 3.29 1ygoA1 PHE 65 HB3 0.09 0.08 0.16 -0.04 3.06 3.35 1ygoA1 PHE 65 HD2 0.06 0.01 -0.06 -0.04 7.28 7.25 1ygoA1 PHE 65 HE2 -0.22 0.04 -0.12 -0.04 7.38 7.03 1ygoA1 PHE 65 HZ -0.80 0.11 -0.19 -0.04 7.32 6.39 1ygoA1 LEU 66 H 0.15 0.60 -0.23 -0.55 8.37 8.35 1ygoA1 LEU 66 HA -0.13 -0.02 0.33 -0.75 4.35 3.78 1ygoA1 LEU 66 HB2 0.09 0.16 0.12 -0.04 1.64 1.97 1ygoA1 LEU 66 HB3 0.04 0.05 -0.10 -0.04 1.64 1.59 1ygoA1 LEU 66 HG 0.11 -0.02 -0.04 -0.04 1.64 1.65 1ygoA1 LEU 66 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 1ygoA1 LEU 66 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 1ygoA1 ASN 67 H 0.04 0.32 -0.44 -0.55 8.53 7.91 1ygoA1 ASN 67 HA -0.00 0.11 0.31 -0.75 4.76 4.42 1ygoA1 ASN 67 HB2 0.03 0.10 0.16 -0.04 2.88 3.12 1ygoA1 ASN 67 HB3 0.01 -0.04 -0.04 -0.04 2.79 2.68 1ygoA1 ASN 67 HD21 0.03 -0.02 -0.16 -0.04 7.03 6.84 1ygoA1 ASN 67 HD22 0.02 -0.06 -0.08 -0.04 7.74 7.57 1ygoA1 ILE 68 H 0.01 0.33 -0.51 -0.55 8.25 7.53 1ygoA1 ILE 68 HA -0.01 0.14 0.70 -0.75 4.18 4.26 1ygoA1 ILE 68 HB 0.13 0.04 0.13 -0.04 1.89 2.15 1ygoA1 ILE 68 HG12 0.07 -0.03 -0.06 -0.04 1.49 1.43 1ygoA1 ILE 68 HG13 0.06 0.03 -0.16 -0.04 1.21 1.10 1ygoA1 ILE 68 HG23 0.17 -0.02 -0.10 -0.04 0.93 0.94 1ygoA1 ILE 68 HD13 0.14 0.01 -0.15 -0.04 0.88 0.85 1ygoA1 TRP 69 H 0.00 0.69 0.14 -0.55 7.97 8.26 1ygoA1 TRP 69 HA 0.14 0.05 0.45 -0.75 4.62 4.51 1ygoA1 TRP 69 HB2 -0.49 0.00 0.07 -0.04 3.23 2.77 1ygoA1 TRP 69 HB3 -0.63 0.02 -0.05 -0.04 3.23 2.53 1ygoA1 TRP 69 HD1 0.04 0.01 0.01 -0.04 7.22 7.24 1ygoA1 TRP 69 HE1 0.03 0.09 0.01 -0.04 10.20 10.29 1ygoA1 TRP 69 HE3 -0.23 0.02 -0.19 -0.04 7.59 7.15 1ygoA1 TRP 69 HZ2 -0.43 0.05 -0.02 -0.04 7.44 6.99 1ygoA1 TRP 69 HZ3 -0.12 -0.03 -0.10 -0.04 7.13 6.83 1ygoA1 TRP 69 HH2 -0.44 -0.08 -0.10 -0.04 7.19 6.52 1ygoA1 GLY 70 H -0.02 0.28 -0.78 -0.55 8.43 7.37 1ygoA1 GLY 70 HA2 -0.20 -0.01 0.80 -0.51 4.01 4.08 1ygoA1 GLY 70 HA3 -0.06 0.07 0.28 -0.51 4.01 3.79 1ygoA1 GLY 71 H -0.12 -0.15 -0.15 -0.55 8.43 7.46 1ygoA1 GLY 71 HA2 -0.08 0.03 0.38 -0.51 4.01 3.84 1ygoA1 GLY 71 HA3 -0.07 0.25 0.34 -0.51 4.01 4.02 1ygoA1 GLN 72 H -0.18 0.17 0.17 -0.55 8.47 8.09 1ygoA1 GLN 72 HA -0.20 0.22 0.88 -0.75 4.36 4.51 1ygoA1 GLN 72 HB2 -0.86 0.02 0.14 -0.04 2.15 1.41 1ygoA1 GLN 72 HB3 -0.43 -0.00 0.09 -0.04 2.02 1.63 1ygoA1 GLN 72 HG2 -0.15 0.01 -0.10 -0.04 2.40 2.13 1ygoA1 GLN 72 HG3 -0.18 0.10 0.19 -0.04 2.39 2.46 1ygoA1 GLN 72 HE21 -0.07 0.04 -0.03 -0.04 6.97 6.87 1ygoA1 GLN 72 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 1ygoA1 TYR 73 H -0.26 0.01 0.16 -0.55 8.29 7.65 1ygoA1 TYR 73 HA -0.07 0.21 0.85 -0.75 4.56 4.80 1ygoA1 TYR 73 HB2 -0.20 0.05 0.07 -0.04 3.06 2.93 1ygoA1 TYR 73 HB3 -0.09 0.04 0.13 -0.04 2.98 3.02 1ygoA1 TYR 73 HD2 0.02 0.03 0.02 -0.04 7.15 7.18 1ygoA1 TYR 73 HE2 0.13 -0.03 -0.04 -0.04 6.85 6.86 1ygoA1 ASN 74 H -0.14 -0.26 -0.09 -0.55 8.53 7.50 1ygoA1 ASN 74 HA -0.17 -0.12 0.30 -0.75 4.76 4.02 1ygoA1 ASN 74 HB2 -0.12 0.25 0.08 -0.04 2.88 3.05 1ygoA1 ASN 74 HB3 -0.11 -0.10 0.04 -0.04 2.79 2.58 1ygoA1 ASN 74 HD21 -0.07 0.20 -0.48 -0.04 7.03 6.64 1ygoA1 ASN 74 HD22 -0.07 0.10 -0.33 -0.04 7.74 7.40 1ygoA1 HIS 75 H -0.17 0.00 0.19 -0.55 8.41 7.89 1ygoA1 HIS 75 HA -0.23 0.21 0.53 -0.75 4.63 4.38 1ygoA1 HIS 75 HB2 -1.02 0.15 -0.32 -0.04 3.26 2.04 1ygoA1 HIS 75 HB3 -0.66 -0.04 0.11 -0.04 3.20 2.57 1ygoA1 HIS 75 HD2 0.03 -0.18 0.16 -0.04 6.97 6.94 1ygoA1 HIS 75 HE1 0.19 0.06 0.04 -0.04 7.75 8.00 1ygoA1 THR 76 H 0.24 0.27 0.21 -0.55 8.28 8.46 1ygoA1 THR 76 HA 0.04 0.21 0.76 -0.75 4.39 4.65 1ygoA1 THR 76 HB 0.09 -0.08 -0.03 -0.04 4.32 4.25 1ygoA1 THR 76 HG23 -0.00 0.04 -0.32 -0.04 1.22 0.90 1ygoA1 VAL 77 H 0.09 0.44 0.08 -0.55 8.24 8.30 1ygoA1 VAL 77 HA 0.15 0.10 0.38 -0.75 4.13 4.00 1ygoA1 VAL 77 HB 0.14 -0.00 -0.06 -0.04 2.12 2.16 1ygoA1 VAL 77 HG13 0.19 0.01 0.01 -0.04 0.97 1.13 1ygoA1 VAL 77 HG23 0.11 0.07 0.02 -0.04 0.95 1.10 1ygoA1 GLN 78 H 0.13 0.01 -0.47 -0.55 8.47 7.59 1ygoA1 GLN 78 HA 0.11 0.10 0.36 -0.75 4.36 4.18 1ygoA1 GLN 78 HB2 0.12 -0.06 0.03 -0.04 2.15 2.20 1ygoA1 GLN 78 HB3 0.15 0.03 0.00 -0.04 2.02 2.17 1ygoA1 GLN 78 HG2 0.06 0.03 -0.00 -0.04 2.40 2.45 1ygoA1 GLN 78 HG3 0.07 -0.03 -0.07 -0.04 2.39 2.31 1ygoA1 GLN 78 HE21 0.16 -0.02 -0.11 -0.04 6.97 6.96 1ygoA1 GLN 78 HE22 0.07 0.02 -0.08 -0.04 7.69 7.65 1ygoA1 THR 79 H 0.17 0.12 -0.09 -0.55 8.28 7.94 1ygoA1 THR 79 HA 0.09 0.08 0.34 -0.75 4.39 4.14 1ygoA1 THR 79 HB 0.04 0.05 0.03 -0.04 4.32 4.40 1ygoA1 THR 79 HG23 0.07 0.03 -0.01 -0.04 1.22 1.26 1ygoA1 LEU 80 H 0.16 0.14 -0.54 -0.55 8.37 7.58 1ygoA1 LEU 80 HA -0.08 0.05 0.33 -0.75 4.35 3.89 1ygoA1 LEU 80 HB2 0.22 -0.02 0.03 -0.04 1.64 1.83 1ygoA1 LEU 80 HB3 0.18 0.18 0.11 -0.04 1.64 2.07 1ygoA1 LEU 80 HG 0.15 0.03 -0.20 -0.04 1.64 1.58 1ygoA1 LEU 80 HD13 -0.22 -0.02 0.00 -0.04 0.93 0.65 1ygoA1 LEU 80 HD23 0.21 -0.00 -0.04 -0.04 0.89 1.02 1ygoA1 PHE 81 H 0.24 0.47 -0.28 -0.55 8.34 8.23 1ygoA1 PHE 81 HA 0.17 0.04 0.42 -0.75 4.62 4.49 1ygoA1 PHE 81 HB2 0.10 0.04 0.16 -0.04 3.15 3.41 1ygoA1 PHE 81 HB3 0.04 0.04 0.19 -0.04 3.06 3.29 1ygoA1 PHE 81 HD2 0.06 0.04 -0.08 -0.04 7.28 7.25 1ygoA1 PHE 81 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.22 1ygoA1 PHE 81 HZ -0.85 0.00 -0.06 -0.04 7.32 6.37 1ygoA1 ALA 82 H 0.20 0.31 -0.04 -0.55 8.40 8.31 1ygoA1 ALA 82 HA -0.05 0.02 0.32 -0.75 4.34 3.88 1ygoA1 ALA 82 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1ygoA1 LEU 83 H -0.12 0.19 -0.92 -0.55 8.37 6.97 1ygoA1 LEU 83 HA -0.19 0.10 0.41 -0.75 4.35 3.93 1ygoA1 LEU 83 HB2 -0.27 0.07 0.05 -0.04 1.64 1.44 1ygoA1 LEU 83 HB3 -0.54 0.23 0.17 -0.04 1.64 1.46 1ygoA1 LEU 83 HG -0.41 -0.05 -0.26 -0.04 1.64 0.88 1ygoA1 LEU 83 HD13 -0.30 0.01 -0.02 -0.04 0.93 0.58 1ygoA1 LEU 83 HD23 -0.48 -0.03 -0.05 -0.04 0.89 0.29 1ygoA1 PHE 84 H -0.37 0.47 -0.00 -0.55 8.34 7.89 1ygoA1 PHE 84 HA -0.11 0.02 0.38 -0.75 4.62 4.15 1ygoA1 PHE 84 HB2 -0.24 0.18 0.05 -0.04 3.15 3.10 1ygoA1 PHE 84 HB3 -0.13 -0.11 0.03 -0.04 3.06 2.80 1ygoA1 PHE 84 HD2 -0.08 0.02 -0.01 -0.04 7.28 7.17 1ygoA1 PHE 84 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 1ygoA1 PHE 84 HZ 0.05 -0.05 -0.06 -0.04 7.32 7.23 1ygoA1 LYS 85 H -0.13 0.29 -0.68 -0.55 8.42 7.35 1ygoA1 LYS 85 HA -0.14 -0.08 0.26 -0.75 4.32 3.61 1ygoA1 LYS 85 HB2 -0.18 -0.03 0.05 -0.04 1.87 1.67 1ygoA1 LYS 85 HB3 -0.09 0.20 -0.03 -0.04 1.79 1.82 1ygoA1 LYS 85 HG2 -0.08 0.03 0.00 -0.04 1.46 1.38 1ygoA1 LYS 85 HG3 -0.14 -0.07 0.07 -0.04 1.46 1.28 1ygoA1 LYS 85 HD2 -0.23 -0.04 -0.05 -0.04 1.69 1.34 1ygoA1 LYS 85 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.57 1ygoA1 LYS 85 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1ygoA1 LYS 85 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.91 1ygoA1 LYS 86 H -0.08 0.46 -0.71 -0.55 8.42 7.54 1ygoA1 LYS 86 HA -0.06 0.06 0.41 -0.75 4.32 3.98 1ygoA1 LYS 86 HB2 -0.10 0.16 0.18 -0.04 1.87 2.07 1ygoA1 LYS 86 HB3 -0.08 -0.12 0.14 -0.04 1.79 1.70 1ygoA1 LYS 86 HG2 -0.06 -0.02 -0.05 -0.04 1.46 1.28 1ygoA1 LYS 86 HG3 -0.08 0.02 0.06 -0.04 1.46 1.41 1ygoA1 LYS 86 HD2 -0.11 0.02 0.01 -0.04 1.69 1.58 1ygoA1 LYS 86 HD3 -0.08 -0.06 -0.08 -0.04 1.68 1.42 1ygoA1 LYS 86 HE2 -0.12 0.05 0.06 -0.04 2.99 2.93 1ygoA1 LYS 86 HE3 -0.13 -0.04 0.05 -0.04 2.99 2.84 1ygoA1 LEU 87 H -0.02 0.22 -0.02 -0.55 8.37 8.00 1ygoA1 LEU 87 HA -0.02 0.19 0.66 -0.75 4.35 4.42 1ygoA1 LEU 87 HB2 0.00 -0.05 0.03 -0.04 1.64 1.58 1ygoA1 LEU 87 HB3 -0.01 0.01 0.13 -0.04 1.64 1.72 1ygoA1 LEU 87 HG -0.05 -0.02 -0.05 -0.04 1.64 1.48 1ygoA1 LEU 87 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1ygoA1 LEU 87 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 1ygoA1 LYS 88 H -0.03 0.24 -0.80 -0.55 8.42 7.28 1ygoA1 LYS 88 HA -0.05 0.02 0.21 -0.75 4.32 3.75 1ygoA1 LYS 88 HB2 0.06 0.10 0.15 -0.04 1.87 2.13 1ygoA1 LYS 88 HB3 0.12 -0.07 0.12 -0.04 1.79 1.92 1ygoA1 LYS 88 HG2 -0.00 0.12 -0.35 -0.04 1.46 1.18 1ygoA1 LYS 88 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.28 1ygoA1 LYS 88 HD2 0.04 -0.07 0.00 -0.04 1.69 1.61 1ygoA1 LYS 88 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1ygoA1 LYS 88 HE2 -0.01 0.14 0.03 -0.04 2.99 3.10 1ygoA1 LYS 88 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.88 1ygoA1 LEU 89 H -0.01 0.36 -0.24 -0.55 8.37 7.94 1ygoA1 LEU 89 HA 0.04 0.20 0.66 -0.75 4.35 4.50 1ygoA1 LEU 89 HB2 -0.07 -0.04 0.17 -0.04 1.64 1.66 1ygoA1 LEU 89 HB3 -0.05 -0.12 0.10 -0.04 1.64 1.52 1ygoA1 LEU 89 HG 0.03 0.02 -0.19 -0.04 1.64 1.46 1ygoA1 LEU 89 HD13 0.10 -0.01 0.03 -0.04 0.93 1.01 1ygoA1 LEU 89 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.81 1ygoA1 HIS 90 H 0.27 0.53 0.01 -0.55 8.41 8.67 1ygoA1 HIS 90 HA -0.03 0.06 0.27 -0.75 4.63 4.18 1ygoA1 HIS 90 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 1ygoA1 HIS 90 HB3 0.04 0.02 0.02 -0.04 3.20 3.24 1ygoA1 HIS 90 HD2 -0.02 0.31 -0.01 -0.04 6.97 7.21 1ygoA1 HIS 90 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 1ygoA1 ASN 91 H 0.08 0.08 -0.43 -0.55 8.53 7.71 1ygoA1 ASN 91 HA 0.03 0.13 0.41 -0.75 4.76 4.58 1ygoA1 ASN 91 HB2 0.11 -0.06 0.05 -0.04 2.88 2.94 1ygoA1 ASN 91 HB3 0.02 0.06 -0.06 -0.04 2.79 2.77 1ygoA1 ASN 91 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.98 1ygoA1 ASN 91 HD22 0.01 0.04 -0.03 -0.04 7.74 7.73 1ygoA1 ALA 92 H -0.08 0.10 -0.11 -0.55 8.40 7.76 1ygoA1 ALA 92 HA -0.20 0.04 0.32 -0.75 4.34 3.75 1ygoA1 ALA 92 HB3 -1.00 0.01 0.05 -0.04 1.41 0.42 1ygoA1 MET 93 H -0.16 0.34 -0.56 -0.55 8.47 7.54 1ygoA1 MET 93 HA -0.01 0.05 0.32 -0.75 4.52 4.13 1ygoA1 MET 93 HB2 -0.06 0.14 0.08 -0.04 2.15 2.26 1ygoA1 MET 93 HB3 0.11 0.00 -0.07 -0.04 2.03 2.04 1ygoA1 MET 93 HG2 -0.85 -0.01 -0.07 -0.04 2.63 1.65 1ygoA1 MET 93 HG3 -0.38 -0.02 -0.06 -0.04 2.56 2.06 1ygoA1 MET 93 HE3 -0.57 0.01 -0.13 -0.04 2.10 1.36 1ygoA1 ARG 94 H 0.10 0.46 -0.01 -0.55 8.46 8.46 1ygoA1 ARG 94 HA 0.19 -0.02 0.33 -0.75 4.34 4.09 1ygoA1 ARG 94 HB2 0.06 -0.03 0.08 -0.04 1.90 1.98 1ygoA1 ARG 94 HB3 0.13 -0.00 0.12 -0.04 1.80 2.01 1ygoA1 ARG 94 HG2 0.08 0.13 0.15 -0.04 1.67 1.99 1ygoA1 ARG 94 HG3 0.03 0.24 0.05 -0.04 1.67 1.95 1ygoA1 ARG 94 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1ygoA1 ARG 94 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 1ygoA1 LEU 95 H 0.03 0.23 -0.97 -0.55 8.37 7.11 1ygoA1 LEU 95 HA 0.04 0.03 0.40 -0.75 4.35 4.07 1ygoA1 LEU 95 HB2 -0.06 0.07 0.10 -0.04 1.64 1.71 1ygoA1 LEU 95 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.53 1ygoA1 LEU 95 HG -0.03 0.00 0.01 -0.04 1.64 1.58 1ygoA1 LEU 95 HD13 -0.17 0.03 -0.18 -0.04 0.93 0.57 1ygoA1 LEU 95 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1ygoA1 ILE 96 H 0.13 0.55 -0.16 -0.55 8.25 8.22 1ygoA1 ILE 96 HA 0.34 0.15 0.86 -0.75 4.18 4.77 1ygoA1 ILE 96 HB 0.17 -0.08 0.16 -0.04 1.89 2.09 1ygoA1 ILE 96 HG12 0.21 -0.03 0.01 -0.04 1.49 1.64 1ygoA1 ILE 96 HG13 0.22 0.26 0.12 -0.04 1.21 1.77 1ygoA1 ILE 96 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1ygoA1 ILE 96 HD13 0.39 -0.03 -0.03 -0.04 0.88 1.18 1ygoA1 LYS 97 H 0.22 0.32 -0.29 -0.55 8.42 8.13 1ygoA1 LYS 97 HA 0.25 0.15 0.76 -0.75 4.32 4.73 1ygoA1 LYS 97 HB2 0.17 -0.02 -0.01 -0.04 1.87 1.97 1ygoA1 LYS 97 HB3 0.28 0.06 -0.05 -0.04 1.79 2.04 1ygoA1 LYS 97 HG2 0.11 0.05 0.11 -0.04 1.46 1.68 1ygoA1 LYS 97 HG3 0.12 -0.13 0.10 -0.04 1.46 1.50 1ygoA1 LYS 97 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 1ygoA1 LYS 97 HD3 0.06 -0.02 -0.25 -0.04 1.68 1.43 1ygoA1 LYS 97 HE2 -0.09 -0.00 -0.06 -0.04 2.99 2.80 1ygoA1 LYS 97 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1ygoA1 ASP 98 H 0.13 0.16 -0.00 -0.55 8.40 8.14 1ygoA1 ASP 98 HA -0.01 0.14 0.41 -0.75 4.63 4.41 1ygoA1 ASP 98 HB2 -0.05 0.02 0.11 -0.04 2.71 2.75 1ygoA1 ASP 98 HB3 -0.40 0.02 -0.01 -0.04 2.70 2.27 1ygoA1 TYR 99 H 0.25 -0.02 -1.11 -0.55 8.29 6.86 1ygoA1 TYR 99 HA 0.05 0.21 0.81 -0.75 4.56 4.87 1ygoA1 TYR 99 HB2 0.10 0.08 -0.10 -0.04 3.06 3.10 1ygoA1 TYR 99 HB3 0.07 -0.05 0.04 -0.04 2.98 3.00 1ygoA1 TYR 99 HD2 0.07 -0.07 -0.10 -0.04 7.15 7.01 1ygoA1 TYR 99 HE2 0.05 0.06 -0.00 -0.04 6.85 6.92 1ygoA1 VAL 100 H 0.15 0.27 -0.15 -0.55 8.24 7.96 1ygoA1 VAL 100 HA 0.09 0.02 0.77 -0.75 4.13 4.26 1ygoA1 VAL 100 HB -0.02 -0.10 0.10 -0.04 2.12 2.05 1ygoA1 VAL 100 HG13 0.13 0.00 -0.08 -0.04 0.97 0.98 1ygoA1 VAL 100 HG23 0.07 0.04 0.13 -0.04 0.95 1.15 1ygoA1 SER 101 H 0.01 0.00 0.12 -0.55 8.46 8.05 1ygoA1 SER 101 HA 0.00 0.13 0.36 -0.75 4.49 4.23 1ygoA1 SER 101 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 1ygoA1 SER 101 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.98 1ygoA1 GLU 102 H -0.03 0.18 0.18 -0.55 8.60 8.37 1ygoA1 GLU 102 HA -0.07 0.21 0.52 -0.75 4.29 4.21 1ygoA1 GLU 102 HB2 -0.09 -0.02 0.13 -0.04 2.09 2.07 1ygoA1 GLU 102 HB3 -0.21 0.04 0.12 -0.04 1.99 1.91 1ygoA1 GLU 102 HG2 -0.24 0.03 0.05 -0.04 2.34 2.14 1ygoA1 GLU 102 HG3 -0.13 0.08 0.02 -0.04 2.34 2.27 1ygoA1 ASP 103 H -0.02 -0.01 -0.46 -0.55 8.40 7.36 1ygoA1 ASP 103 HA 0.01 0.17 0.37 -0.75 4.63 4.42 1ygoA1 ASP 103 HB2 -0.01 -0.10 0.03 -0.04 2.71 2.59 1ygoA1 ASP 103 HB3 -0.00 0.04 -0.08 -0.04 2.70 2.62 1ygoA1 LEU 104 H 0.03 0.20 -0.81 -0.55 8.37 7.24 1ygoA1 LEU 104 HA 0.07 0.11 0.49 -0.75 4.35 4.27 1ygoA1 LEU 104 HB2 0.06 0.20 -0.01 -0.04 1.64 1.85 1ygoA1 LEU 104 HB3 0.23 -0.06 0.02 -0.04 1.64 1.79 1ygoA1 LEU 104 HG -0.36 0.02 -0.02 -0.04 1.64 1.24 1ygoA1 LEU 104 HD13 -0.61 0.00 -0.05 -0.04 0.93 0.23 1ygoA1 LEU 104 HD23 -0.14 0.02 -0.16 -0.04 0.89 0.56 1ygoA1 HIS 105 H 0.17 0.41 -0.37 -0.55 8.41 8.08 1ygoA1 HIS 105 HA -0.09 -0.02 0.42 -0.75 4.63 4.18 1ygoA1 HIS 105 HB2 -0.02 0.23 0.23 -0.04 3.26 3.66 1ygoA1 HIS 105 HB3 -0.03 0.01 0.12 -0.04 3.20 3.25 1ygoA1 HIS 105 HD2 -0.04 -0.06 -0.05 -0.04 6.97 6.77 1ygoA1 HIS 105 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 1ygoA1 LYS 106 H -0.10 0.07 0.38 -0.55 8.42 8.21 1ygoA1 LYS 106 HA 0.02 0.11 0.45 -0.75 4.32 4.14 1ygoA1 LYS 106 HB2 0.08 -0.03 -0.07 -0.04 1.87 1.82 1ygoA1 LYS 106 HB3 0.07 0.14 -0.04 -0.04 1.79 1.91 1ygoA1 LYS 106 HG2 0.10 0.16 -0.41 -0.04 1.46 1.28 1ygoA1 LYS 106 HG3 0.20 -0.03 -0.15 -0.04 1.46 1.44 1ygoA1 LYS 106 HD2 0.21 -0.05 -0.06 -0.04 1.69 1.74 1ygoA1 LYS 106 HD3 0.11 -0.01 -0.13 -0.04 1.68 1.62 1ygoA1 LYS 106 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 1ygoA1 LYS 106 HE3 0.07 0.15 -0.05 -0.04 2.99 3.12 1ygoA1 TYR 107 H 0.11 0.22 0.24 -0.55 8.29 8.31 1ygoA1 TYR 107 HA 0.04 0.18 0.68 -0.75 4.56 4.71 1ygoA1 TYR 107 HB2 0.07 -0.00 0.06 -0.04 3.06 3.16 1ygoA1 TYR 107 HB3 0.08 -0.00 0.07 -0.04 2.98 3.08 1ygoA1 TYR 107 HD2 0.08 0.03 -0.04 -0.04 7.15 7.19 1ygoA1 TYR 107 HE2 0.07 -0.03 -0.03 -0.04 6.85 6.82 1ygoA1 ILE 108 H -0.70 -0.10 0.06 -0.55 8.25 6.96 1ygoA1 ILE 108 HA -0.42 0.04 0.36 -0.75 4.18 3.41 1ygoA1 ILE 108 HB -0.42 -0.04 0.02 -0.04 1.89 1.41 1ygoA1 ILE 108 HG12 -0.37 0.02 -0.01 -0.04 1.49 1.08 1ygoA1 ILE 108 HG13 -1.29 -0.05 0.04 -0.04 1.21 -0.13 1ygoA1 ILE 108 HG23 -0.22 0.03 -0.12 -0.04 0.93 0.57 1ygoA1 ILE 108 HD13 -0.41 0.03 -0.12 -0.04 0.88 0.34 1ygoA1 PRO 109 HA -0.02 0.06 0.40 -0.51 4.44 4.37 1ygoA1 PRO 109 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.23 1ygoA1 PRO 109 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1ygoA1 PRO 109 HG2 0.02 -0.01 0.08 -0.04 2.03 2.09 1ygoA1 PRO 109 HG3 0.05 0.08 0.11 -0.04 2.03 2.23 1ygoA1 PRO 109 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 1ygoA1 PRO 109 HD3 -0.01 0.13 0.23 -0.04 3.65 3.95 1ygoA1 ARG 110 H -0.03 0.12 0.08 -0.55 8.46 8.08 1ygoA1 ARG 110 HA -0.03 0.03 0.18 -0.75 4.34 3.77 1ygoA1 ARG 110 HB2 -0.03 0.18 -0.17 -0.04 1.90 1.84 1ygoA1 ARG 110 HB3 -0.02 -0.01 0.05 -0.04 1.80 1.77 1ygoA1 ARG 110 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.62 1ygoA1 ARG 110 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.40 1ygoA1 ARG 110 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.13 1ygoA1 ARG 110 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15