============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 17 1.040 -10.520 -7.256 7.059 -99.200 -91.000 TRP6 17 1.020 -12.118 -7.225 8.794 -99.200 -91.000 HIS 19 0.900 -3.119 -0.085 6.641 -99.200 -91.000 PHE 29 1.000 -5.630 -0.057 2.013 -99.200 -91.000 TRP 45 1.040 2.742 -6.657 5.749 -99.200 -91.000 TRP6 45 1.020 1.657 -4.648 6.342 -99.200 -91.000 TRP 46 1.040 2.920 -9.160 -1.542 -99.200 -91.000 TRP6 46 1.020 0.784 -10.021 -2.052 -99.200 -91.000 TRP 47 1.040 5.222 0.556 -3.429 -99.200 -91.000 TRP6 47 1.020 6.280 1.867 -1.778 -99.200 -91.000 TRP 56 1.040 4.828 1.235 3.854 -99.200 -91.000 TRP6 56 1.020 4.163 0.439 5.973 -99.200 -91.000 PHE 57 1.000 -0.986 -3.797 -1.248 -99.200 -91.000 PHE 61 1.000 -5.929 -5.252 8.535 -99.200 -91.000 TRP 65 1.040 -8.452 -7.026 -7.780 -99.200 -91.000 TRP6 65 1.020 -9.186 -5.863 -9.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA9 GLY 1 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.59 2ysqA9 GLY 1 HA3 -0.01 -0.05 0.20 -0.51 4.01 3.64 2ysqA9 SER 2 H -0.01 0.21 0.12 -0.55 8.46 8.23 2ysqA9 SER 2 HA -0.01 0.16 0.79 -0.75 4.49 4.67 2ysqA9 SER 2 HB2 -0.02 -0.01 -0.02 -0.04 3.95 3.86 2ysqA9 SER 2 HB3 -0.02 -0.13 0.01 -0.04 3.93 3.75 2ysqA9 SER 3 H -0.01 0.18 0.16 -0.55 8.46 8.24 2ysqA9 SER 3 HA -0.01 0.13 0.58 -0.75 4.49 4.44 2ysqA9 SER 3 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 2ysqA9 SER 3 HB3 -0.01 0.00 0.07 -0.04 3.93 3.95 2ysqA9 GLY 4 H -0.01 -0.04 -0.13 -0.55 8.43 7.70 2ysqA9 GLY 4 HA2 -0.01 -0.00 0.22 -0.51 4.01 3.70 2ysqA9 GLY 4 HA3 -0.01 0.26 0.90 -0.51 4.01 4.65 2ysqA9 SER 5 H -0.01 0.14 0.13 -0.55 8.46 8.17 2ysqA9 SER 5 HA -0.02 0.16 0.79 -0.75 4.49 4.66 2ysqA9 SER 5 HB2 -0.02 0.05 0.05 -0.04 3.95 4.00 2ysqA9 SER 5 HB3 -0.02 -0.11 0.06 -0.04 3.93 3.82 2ysqA9 SER 6 H -0.02 -0.02 0.15 -0.55 8.46 8.03 2ysqA9 SER 6 HA -0.01 0.28 0.91 -0.75 4.49 4.92 2ysqA9 SER 6 HB2 -0.01 0.06 -0.04 -0.04 3.95 3.92 2ysqA9 SER 6 HB3 -0.01 0.06 -0.05 -0.04 3.93 3.88 2ysqA9 GLY 7 H -0.02 -0.10 0.15 -0.55 8.43 7.91 2ysqA9 GLY 7 HA2 -0.02 0.04 0.27 -0.51 4.01 3.79 2ysqA9 GLY 7 HA3 -0.02 0.27 0.92 -0.51 4.01 4.68 2ysqA9 ASP 8 H -0.03 0.02 0.18 -0.55 8.40 8.03 2ysqA9 ASP 8 HA -0.04 0.19 0.86 -0.75 4.63 4.89 2ysqA9 ASP 8 HB2 -0.05 0.01 0.06 -0.04 2.71 2.69 2ysqA9 ASP 8 HB3 -0.07 0.08 0.03 -0.04 2.70 2.69 2ysqA9 SER 9 H -0.04 0.13 0.14 -0.55 8.46 8.14 2ysqA9 SER 9 HA -0.03 0.08 0.54 -0.75 4.49 4.32 2ysqA9 SER 9 HB2 -0.03 0.06 0.02 -0.04 3.95 3.96 2ysqA9 SER 9 HB3 -0.03 0.02 0.07 -0.04 3.93 3.96 2ysqA9 ILE 10 H -0.04 0.11 0.16 -0.55 8.25 7.93 2ysqA9 ILE 10 HA -0.06 0.08 0.49 -0.75 4.18 3.93 2ysqA9 ILE 10 HB -0.06 -0.06 0.18 -0.04 1.89 1.91 2ysqA9 ILE 10 HG12 -0.03 0.00 0.07 -0.04 1.49 1.49 2ysqA9 ILE 10 HG13 -0.03 0.08 0.08 -0.04 1.21 1.30 2ysqA9 ILE 10 HG23 -0.08 0.05 -0.08 -0.04 0.93 0.78 2ysqA9 ILE 10 HD13 -0.03 -0.02 0.10 -0.04 0.88 0.89 2ysqA9 VAL 11 H -0.10 0.14 0.20 -0.55 8.24 7.93 2ysqA9 VAL 11 HA -0.10 0.17 0.84 -0.75 4.13 4.28 2ysqA9 VAL 11 HB -0.12 0.06 0.01 -0.04 2.12 2.04 2ysqA9 VAL 11 HG13 -0.19 -0.02 -0.04 -0.04 0.97 0.69 2ysqA9 VAL 11 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 2ysqA9 SER 12 H -0.23 0.18 0.20 -0.55 8.46 8.07 2ysqA9 SER 12 HA -0.41 0.14 1.05 -0.75 4.49 4.51 2ysqA9 SER 12 HB2 -1.35 -0.01 0.10 -0.04 3.95 2.65 2ysqA9 SER 12 HB3 -1.59 0.07 -0.03 -0.04 3.93 2.35 2ysqA9 ALA 13 H -0.37 0.45 0.24 -0.55 8.40 8.17 2ysqA9 ALA 13 HA 0.29 0.22 0.92 -0.75 4.34 5.02 2ysqA9 ALA 13 HB3 0.17 -0.01 -0.21 -0.04 1.41 1.32 2ysqA9 GLU 14 H 0.29 0.78 0.22 -0.55 8.60 9.35 2ysqA9 GLU 14 HA 0.16 0.20 1.05 -0.75 4.29 4.95 2ysqA9 GLU 14 HB2 0.35 -0.01 -0.06 -0.04 2.09 2.33 2ysqA9 GLU 14 HB3 0.11 -0.01 0.10 -0.04 1.99 2.14 2ysqA9 GLU 14 HG2 0.03 0.05 -0.27 -0.04 2.34 2.11 2ysqA9 GLU 14 HG3 0.10 0.17 0.05 -0.04 2.34 2.61 2ysqA9 ALA 15 H -0.05 0.52 0.07 -0.55 8.40 8.39 2ysqA9 ALA 15 HA 0.07 0.06 0.44 -0.75 4.34 4.15 2ysqA9 ALA 15 HB3 -0.03 0.02 -0.20 -0.04 1.41 1.16 2ysqA9 VAL 16 H 0.15 0.38 0.36 -0.55 8.24 8.59 2ysqA9 VAL 16 HA -0.11 0.18 0.89 -0.75 4.13 4.33 2ysqA9 VAL 16 HB -0.38 -0.01 0.02 -0.04 2.12 1.71 2ysqA9 VAL 16 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.78 2ysqA9 VAL 16 HG23 0.09 0.03 -0.07 -0.04 0.95 0.96 2ysqA9 TRP 17 H 0.28 0.35 0.19 -0.55 7.97 8.24 2ysqA9 TRP 17 HA -0.02 0.17 0.98 -0.75 4.62 5.00 2ysqA9 TRP 17 HB2 -0.36 0.00 0.23 -0.04 3.23 3.06 2ysqA9 TRP 17 HB3 -0.41 0.05 0.02 -0.04 3.23 2.85 2ysqA9 TRP 17 HD1 -0.23 0.04 -0.04 -0.04 7.22 6.94 2ysqA9 TRP 17 HE1 -0.15 0.02 -0.05 -0.04 10.20 9.98 2ysqA9 TRP 17 HE3 -0.12 -0.01 0.05 -0.04 7.59 7.47 2ysqA9 TRP 17 HZ2 -0.09 0.00 -0.02 -0.04 7.44 7.29 2ysqA9 TRP 17 HZ3 -0.06 -0.01 0.02 -0.04 7.13 7.04 2ysqA9 TRP 17 HH2 -0.06 -0.01 0.00 -0.04 7.19 7.08 2ysqA9 ASP 18 H 0.16 0.20 0.07 -0.55 8.40 8.29 2ysqA9 ASP 18 HA 0.14 -0.14 0.32 -0.75 4.63 4.19 2ysqA9 ASP 18 HB2 0.06 0.06 0.05 -0.04 2.71 2.84 2ysqA9 ASP 18 HB3 0.08 -0.03 0.19 -0.04 2.70 2.89 2ysqA9 HIS 19 H -0.16 0.14 0.11 -0.55 8.41 7.94 2ysqA9 HIS 19 HA -0.07 0.17 0.93 -0.75 4.63 4.91 2ysqA9 HIS 19 HB2 -0.28 0.07 0.09 -0.04 3.26 3.10 2ysqA9 HIS 19 HB3 -1.54 -0.08 0.22 -0.04 3.20 1.76 2ysqA9 HIS 19 HD2 -0.51 0.10 0.08 -0.04 6.97 6.59 2ysqA9 HIS 19 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.60 2ysqA9 VAL 20 H -0.17 0.25 0.07 -0.55 8.24 7.84 2ysqA9 VAL 20 HA -0.23 0.11 0.74 -0.75 4.13 3.99 2ysqA9 VAL 20 HB -0.11 0.01 -0.00 -0.04 2.12 1.98 2ysqA9 VAL 20 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.78 2ysqA9 VAL 20 HG23 -0.08 0.01 0.02 -0.04 0.95 0.87 2ysqA9 THR 21 H -0.20 0.26 0.20 -0.55 8.28 7.98 2ysqA9 THR 21 HA -0.19 0.11 0.59 -0.75 4.39 4.15 2ysqA9 THR 21 HB -0.43 0.14 -0.22 -0.04 4.32 3.78 2ysqA9 THR 21 HG23 -0.26 0.02 -0.17 -0.04 1.22 0.77 2ysqA9 MET 22 H -0.08 0.17 0.04 -0.55 8.47 8.05 2ysqA9 MET 22 HA -0.05 0.26 0.89 -0.75 4.52 4.86 2ysqA9 MET 22 HB2 -0.04 -0.02 0.10 -0.04 2.15 2.15 2ysqA9 MET 22 HB3 -0.03 0.02 0.22 -0.04 2.03 2.21 2ysqA9 MET 22 HG2 -0.03 0.00 -0.01 -0.04 2.63 2.55 2ysqA9 MET 22 HG3 -0.03 0.05 0.02 -0.04 2.56 2.55 2ysqA9 MET 22 HE3 -0.05 0.01 -0.11 -0.04 2.10 1.91 2ysqA9 ALA 23 H -0.07 0.13 -0.37 -0.55 8.40 7.54 2ysqA9 ALA 23 HA 0.01 0.21 0.85 -0.75 4.34 4.65 2ysqA9 ALA 23 HB3 0.02 0.01 -0.10 -0.04 1.41 1.29 2ysqA9 ASN 24 H 0.04 0.10 0.12 -0.55 8.53 8.24 2ysqA9 ASN 24 HA 0.02 0.18 0.62 -0.75 4.76 4.82 2ysqA9 ASN 24 HB2 0.03 0.01 0.10 -0.04 2.88 2.99 2ysqA9 ASN 24 HB3 0.06 -0.03 0.11 -0.04 2.79 2.89 2ysqA9 ASN 24 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 2ysqA9 ASN 24 HD22 0.03 0.01 0.02 -0.04 7.74 7.75 2ysqA9 ARG 25 H 0.10 0.03 0.04 -0.55 8.46 8.08 2ysqA9 ARG 25 HA 0.10 0.25 0.95 -0.75 4.34 4.88 2ysqA9 ARG 25 HB2 0.20 -0.05 0.19 -0.04 1.90 2.21 2ysqA9 ARG 25 HB3 0.30 0.01 0.06 -0.04 1.80 2.12 2ysqA9 ARG 25 HG2 0.17 0.06 -0.00 -0.04 1.67 1.86 2ysqA9 ARG 25 HG3 0.11 -0.03 -0.18 -0.04 1.67 1.54 2ysqA9 ARG 25 HD2 0.14 -0.03 0.03 -0.04 3.22 3.31 2ysqA9 ARG 25 HD3 0.17 0.01 0.00 -0.04 3.22 3.36 2ysqA9 GLU 26 H -0.06 0.46 0.15 -0.55 8.60 8.61 2ysqA9 GLU 26 HA -0.81 -0.06 0.50 -0.75 4.29 3.16 2ysqA9 GLU 26 HB2 -0.67 0.05 -0.07 -0.04 2.09 1.36 2ysqA9 GLU 26 HB3 -0.41 0.14 -0.02 -0.04 1.99 1.67 2ysqA9 GLU 26 HG2 -0.19 -0.10 -0.28 -0.04 2.34 1.73 2ysqA9 GLU 26 HG3 -0.10 -0.10 -0.77 -0.04 2.34 1.33 2ysqA9 LEU 27 H -0.76 0.41 0.11 -0.55 8.37 7.58 2ysqA9 LEU 27 HA -0.13 0.16 0.49 -0.75 4.35 4.10 2ysqA9 LEU 27 HB2 -0.30 -0.24 -0.95 -0.04 1.64 0.11 2ysqA9 LEU 27 HB3 0.03 0.07 -0.57 -0.04 1.64 1.14 2ysqA9 LEU 27 HG -0.08 -0.10 -0.41 -0.04 1.64 1.00 2ysqA9 LEU 27 HD13 0.13 0.04 -0.46 -0.04 0.93 0.60 2ysqA9 LEU 27 HD23 -0.18 0.04 -0.51 -0.04 0.89 0.20 2ysqA9 ALA 28 H -0.04 0.23 0.04 -0.55 8.40 8.09 2ysqA9 ALA 28 HA -0.14 0.24 0.72 -0.75 4.34 4.40 2ysqA9 ALA 28 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 2ysqA9 PHE 29 H -0.37 0.49 0.25 -0.55 8.34 8.17 2ysqA9 PHE 29 HA 0.00 0.06 0.35 -0.75 4.62 4.28 2ysqA9 PHE 29 HB2 0.01 -0.10 -0.01 -0.04 3.15 3.02 2ysqA9 PHE 29 HB3 -0.02 0.19 -0.06 -0.04 3.06 3.12 2ysqA9 PHE 29 HD2 0.03 0.02 -0.69 -0.04 7.28 6.60 2ysqA9 PHE 29 HE2 0.07 0.06 -0.14 -0.04 7.38 7.33 2ysqA9 PHE 29 HZ -0.04 0.01 -0.09 -0.04 7.32 7.17 2ysqA9 LYS 30 H 0.22 0.18 0.11 -0.55 8.42 8.38 2ysqA9 LYS 30 HA 0.08 0.12 0.92 -0.75 4.32 4.69 2ysqA9 LYS 30 HB2 0.07 -0.01 0.03 -0.04 1.87 1.91 2ysqA9 LYS 30 HB3 0.05 0.11 -0.05 -0.04 1.79 1.85 2ysqA9 LYS 30 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 2ysqA9 LYS 30 HG3 0.02 -0.05 -0.28 -0.04 1.46 1.11 2ysqA9 LYS 30 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 2ysqA9 LYS 30 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 2ysqA9 LYS 30 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2ysqA9 LYS 30 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2ysqA9 ALA 31 H 0.10 0.08 0.04 -0.55 8.40 8.07 2ysqA9 ALA 31 HA 0.11 -0.01 -0.09 -0.75 4.34 3.59 2ysqA9 ALA 31 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2ysqA9 GLY 32 H 0.07 0.26 0.20 -0.55 8.43 8.41 2ysqA9 GLY 32 HA2 0.00 0.01 0.43 -0.51 4.01 3.94 2ysqA9 GLY 32 HA3 0.02 0.12 0.90 -0.51 4.01 4.54 2ysqA9 ASP 33 H 0.08 0.64 0.12 -0.55 8.40 8.69 2ysqA9 ASP 33 HA 0.03 0.06 0.37 -0.75 4.63 4.33 2ysqA9 ASP 33 HB2 0.12 -0.06 0.08 -0.04 2.71 2.81 2ysqA9 ASP 33 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 2ysqA9 VAL 34 H -0.04 0.13 0.17 -0.55 8.24 7.95 2ysqA9 VAL 34 HA -0.07 0.21 1.03 -0.75 4.13 4.55 2ysqA9 VAL 34 HB -0.01 -0.07 0.15 -0.04 2.12 2.14 2ysqA9 VAL 34 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.66 2ysqA9 VAL 34 HG23 0.21 0.04 -0.09 -0.04 0.95 1.07 2ysqA9 ILE 35 H -0.35 0.34 0.09 -0.55 8.25 7.78 2ysqA9 ILE 35 HA -0.33 0.16 0.80 -0.75 4.18 4.05 2ysqA9 ILE 35 HB -1.09 -0.00 -0.08 -0.04 1.89 0.68 2ysqA9 ILE 35 HG12 -0.66 0.04 -0.30 -0.04 1.49 0.54 2ysqA9 ILE 35 HG13 -0.42 0.04 -0.36 -0.04 1.21 0.43 2ysqA9 ILE 35 HG23 -0.82 -0.00 -0.27 -0.04 0.93 -0.21 2ysqA9 ILE 35 HD13 -1.10 -0.02 -0.30 -0.04 0.88 -0.58 2ysqA9 LYS 36 H -0.23 0.43 0.20 -0.55 8.42 8.26 2ysqA9 LYS 36 HA -0.27 0.06 0.72 -0.75 4.32 4.08 2ysqA9 LYS 36 HB2 -0.16 -0.02 0.10 -0.04 1.87 1.75 2ysqA9 LYS 36 HB3 -0.08 0.18 0.26 -0.04 1.79 2.10 2ysqA9 LYS 36 HG2 -0.05 0.10 -0.38 -0.04 1.46 1.09 2ysqA9 LYS 36 HG3 -0.13 -0.01 -0.04 -0.04 1.46 1.24 2ysqA9 LYS 36 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2ysqA9 LYS 36 HD3 -0.02 -0.00 -0.08 -0.04 1.68 1.53 2ysqA9 LYS 36 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.82 2ysqA9 LYS 36 HE3 -0.08 -0.00 -0.01 -0.04 2.99 2.86 2ysqA9 VAL 37 H -0.13 0.40 0.35 -0.55 8.24 8.31 2ysqA9 VAL 37 HA 0.25 0.31 0.71 -0.75 4.13 4.64 2ysqA9 VAL 37 HB 0.00 0.09 0.16 -0.04 2.12 2.34 2ysqA9 VAL 37 HG13 0.18 -0.04 -0.17 -0.04 0.97 0.90 2ysqA9 VAL 37 HG23 0.31 -0.00 -0.13 -0.04 0.95 1.08 2ysqA9 LEU 38 H 0.33 0.31 0.19 -0.55 8.37 8.65 2ysqA9 LEU 38 HA 0.07 0.21 0.83 -0.75 4.35 4.71 2ysqA9 LEU 38 HB2 0.25 -0.09 0.10 -0.04 1.64 1.86 2ysqA9 LEU 38 HB3 0.06 0.01 -0.01 -0.04 1.64 1.66 2ysqA9 LEU 38 HG 0.46 0.08 -0.22 -0.04 1.64 1.91 2ysqA9 LEU 38 HD13 0.16 -0.00 -0.09 -0.04 0.93 0.95 2ysqA9 LEU 38 HD23 0.10 0.02 -0.15 -0.04 0.89 0.81 2ysqA9 ASP 39 H 0.22 0.08 0.12 -0.55 8.40 8.28 2ysqA9 ASP 39 HA -0.01 0.21 0.89 -0.75 4.63 4.97 2ysqA9 ASP 39 HB2 0.10 -0.02 0.17 -0.04 2.71 2.92 2ysqA9 ASP 39 HB3 0.04 -0.02 0.10 -0.04 2.70 2.79 2ysqA9 ALA 40 H -0.17 0.29 -0.09 -0.55 8.40 7.88 2ysqA9 ALA 40 HA -0.76 0.20 0.82 -0.75 4.34 3.85 2ysqA9 ALA 40 HB3 -1.12 0.03 0.08 -0.04 1.41 0.36 2ysqA9 SER 41 H -0.06 0.24 -0.44 -0.55 8.46 7.65 2ysqA9 SER 41 HA -0.07 0.11 0.42 -0.75 4.49 4.19 2ysqA9 SER 41 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 2ysqA9 SER 41 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 2ysqA9 ASN 42 H -0.12 0.68 0.11 -0.55 8.53 8.65 2ysqA9 ASN 42 HA 0.23 0.04 0.22 -0.75 4.76 4.50 2ysqA9 ASN 42 HB2 0.12 -0.00 0.14 -0.04 2.88 3.09 2ysqA9 ASN 42 HB3 0.05 -0.00 0.04 -0.04 2.79 2.84 2ysqA9 ASN 42 HD21 0.08 -0.04 0.12 -0.04 7.03 7.15 2ysqA9 ASN 42 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.71 2ysqA9 LYS 43 H 0.60 0.00 -0.55 -0.55 8.42 7.92 2ysqA9 LYS 43 HA 0.22 0.19 0.88 -0.75 4.32 4.85 2ysqA9 LYS 43 HB2 0.26 0.03 -0.14 -0.04 1.87 1.98 2ysqA9 LYS 43 HB3 0.47 0.09 -0.13 -0.04 1.79 2.18 2ysqA9 LYS 43 HG2 0.17 -0.13 0.03 -0.04 1.46 1.48 2ysqA9 LYS 43 HG3 0.14 0.05 0.06 -0.04 1.46 1.67 2ysqA9 LYS 43 HD2 0.12 0.00 0.01 -0.04 1.69 1.78 2ysqA9 LYS 43 HD3 0.20 0.07 0.04 -0.04 1.68 1.95 2ysqA9 LYS 43 HE2 0.07 -0.04 0.03 -0.04 2.99 3.00 2ysqA9 LYS 43 HE3 0.06 0.01 0.02 -0.04 2.99 3.04 2ysqA9 ASP 44 H 0.15 0.19 0.10 -0.55 8.40 8.29 2ysqA9 ASP 44 HA 0.06 0.06 0.29 -0.75 4.63 4.28 2ysqA9 ASP 44 HB2 0.14 -0.03 0.12 -0.04 2.71 2.90 2ysqA9 ASP 44 HB3 0.30 0.00 -0.01 -0.04 2.70 2.95 2ysqA9 TRP 45 H 0.24 0.08 -0.38 -0.55 7.97 7.36 2ysqA9 TRP 45 HA -0.50 0.06 1.00 -0.75 4.62 4.41 2ysqA9 TRP 45 HB2 -0.07 -0.03 0.02 -0.04 3.23 3.10 2ysqA9 TRP 45 HB3 -0.06 0.10 -0.07 -0.04 3.23 3.16 2ysqA9 TRP 45 HD1 -0.14 -0.13 -0.65 -0.04 7.22 6.26 2ysqA9 TRP 45 HE1 -0.09 0.03 -0.05 -0.04 10.20 10.05 2ysqA9 TRP 45 HE3 0.31 0.07 -0.26 -0.04 7.59 7.67 2ysqA9 TRP 45 HZ2 -0.10 0.03 -0.01 -0.04 7.44 7.33 2ysqA9 TRP 45 HZ3 0.20 0.07 -0.19 -0.04 7.13 7.17 2ysqA9 TRP 45 HH2 -0.05 0.05 -0.02 -0.04 7.19 7.12 2ysqA9 TRP 46 H -0.59 0.14 0.17 -0.55 7.97 7.15 2ysqA9 TRP 46 HA 0.14 0.22 0.93 -0.75 4.62 5.16 2ysqA9 TRP 46 HB2 -0.09 0.02 -0.06 -0.04 3.23 3.05 2ysqA9 TRP 46 HB3 0.14 -0.02 0.02 -0.04 3.23 3.34 2ysqA9 TRP 46 HD1 0.06 0.05 -0.35 -0.04 7.22 6.95 2ysqA9 TRP 46 HE1 0.03 -0.13 -0.13 -0.04 10.20 9.94 2ysqA9 TRP 46 HE3 0.17 -0.01 -0.11 -0.04 7.59 7.60 2ysqA9 TRP 46 HZ2 0.02 -0.00 -0.07 -0.04 7.44 7.35 2ysqA9 TRP 46 HZ3 0.09 -0.02 -0.09 -0.04 7.13 7.07 2ysqA9 TRP 46 HH2 0.03 0.00 -0.01 -0.04 7.19 7.17 2ysqA9 TRP 47 H 0.58 0.16 0.22 -0.55 7.97 8.38 2ysqA9 TRP 47 HA 0.41 0.05 0.75 -0.75 4.62 5.07 2ysqA9 TRP 47 HB2 0.22 0.04 0.11 -0.04 3.23 3.56 2ysqA9 TRP 47 HB3 0.21 -0.19 0.19 -0.04 3.23 3.40 2ysqA9 TRP 47 HD1 0.14 -0.14 -0.34 -0.04 7.22 6.84 2ysqA9 TRP 47 HE1 0.11 -0.04 -0.01 -0.04 10.20 10.22 2ysqA9 TRP 47 HE3 0.25 -0.02 -0.09 -0.04 7.59 7.69 2ysqA9 TRP 47 HZ2 0.13 0.01 -0.02 -0.04 7.44 7.52 2ysqA9 TRP 47 HZ3 0.26 0.01 -0.08 -0.04 7.13 7.29 2ysqA9 TRP 47 HH2 0.21 0.02 -0.07 -0.04 7.19 7.31 2ysqA9 GLY 48 H -0.46 0.49 0.55 -0.55 8.43 8.47 2ysqA9 GLY 48 HA2 0.02 0.32 0.84 -0.51 4.01 4.68 2ysqA9 GLY 48 HA3 -0.10 -0.08 0.14 -0.51 4.01 3.46 2ysqA9 GLN 49 H -0.12 0.37 0.19 -0.55 8.47 8.37 2ysqA9 GLN 49 HA 0.05 0.05 0.94 -0.75 4.36 4.64 2ysqA9 GLN 49 HB2 0.32 -0.02 -0.15 -0.04 2.15 2.25 2ysqA9 GLN 49 HB3 0.08 0.00 0.08 -0.04 2.02 2.14 2ysqA9 GLN 49 HG2 0.07 0.13 -0.27 -0.04 2.40 2.28 2ysqA9 GLN 49 HG3 0.19 -0.01 0.02 -0.04 2.39 2.54 2ysqA9 GLN 49 HE21 0.12 0.01 -0.04 -0.04 6.97 7.02 2ysqA9 GLN 49 HE22 0.06 -0.03 -0.05 -0.04 7.69 7.63 2ysqA9 ILE 50 H -0.01 0.46 0.21 -0.55 8.25 8.36 2ysqA9 ILE 50 HA -0.06 0.14 0.98 -0.75 4.18 4.49 2ysqA9 ILE 50 HB -0.01 0.05 -0.01 -0.04 1.89 1.87 2ysqA9 ILE 50 HG12 -0.10 0.12 -0.04 -0.04 1.49 1.43 2ysqA9 ILE 50 HG13 -0.10 -0.11 -0.34 -0.04 1.21 0.61 2ysqA9 ILE 50 HG23 -0.01 -0.07 0.06 -0.04 0.93 0.87 2ysqA9 ILE 50 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 2ysqA9 ASP 51 H -0.02 0.12 0.18 -0.55 8.40 8.13 2ysqA9 ASP 51 HA 0.00 0.07 0.36 -0.75 4.63 4.30 2ysqA9 ASP 51 HB2 0.00 -0.14 0.18 -0.04 2.71 2.71 2ysqA9 ASP 51 HB3 0.00 0.05 0.06 -0.04 2.70 2.78 2ysqA9 ASP 52 H 0.01 -0.10 -0.09 -0.55 8.40 7.68 2ysqA9 ASP 52 HA 0.02 0.22 0.88 -0.75 4.63 5.00 2ysqA9 ASP 52 HB2 0.01 -0.09 0.10 -0.04 2.71 2.69 2ysqA9 ASP 52 HB3 0.02 0.03 0.01 -0.04 2.70 2.71 2ysqA9 GLU 53 H 0.01 -0.16 -0.01 -0.55 8.60 7.90 2ysqA9 GLU 53 HA 0.02 0.16 0.60 -0.75 4.29 4.32 2ysqA9 GLU 53 HB2 0.01 -0.09 0.07 -0.04 2.09 2.04 2ysqA9 GLU 53 HB3 -0.00 0.06 0.11 -0.04 1.99 2.12 2ysqA9 GLU 53 HG2 0.01 -0.09 0.01 -0.04 2.34 2.23 2ysqA9 GLU 53 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2ysqA9 GLU 54 H 0.01 0.29 0.26 -0.55 8.60 8.61 2ysqA9 GLU 54 HA -0.01 -0.03 0.62 -0.75 4.29 4.11 2ysqA9 GLU 54 HB2 0.15 -0.00 -0.04 -0.04 2.09 2.16 2ysqA9 GLU 54 HB3 0.30 -0.02 0.11 -0.04 1.99 2.34 2ysqA9 GLU 54 HG2 0.13 -0.10 0.16 -0.04 2.34 2.49 2ysqA9 GLU 54 HG3 0.08 0.18 -0.68 -0.04 2.34 1.89 2ysqA9 GLY 55 H -0.38 0.53 0.27 -0.55 8.43 8.31 2ysqA9 GLY 55 HA2 -0.86 0.04 0.22 -0.51 4.01 2.90 2ysqA9 GLY 55 HA3 -0.41 0.08 0.52 -0.51 4.01 3.69 2ysqA9 TRP 56 H -0.65 0.11 0.13 -0.55 7.97 7.02 2ysqA9 TRP 56 HA -0.35 -0.02 1.07 -0.75 4.62 4.57 2ysqA9 TRP 56 HB2 0.19 0.11 -0.07 -0.04 3.23 3.42 2ysqA9 TRP 56 HB3 0.14 0.01 -0.01 -0.04 3.23 3.33 2ysqA9 TRP 56 HD1 -0.06 -0.05 -0.00 -0.04 7.22 7.07 2ysqA9 TRP 56 HE1 0.07 0.25 0.06 -0.04 10.20 10.54 2ysqA9 TRP 56 HE3 0.45 0.03 -0.20 -0.04 7.59 7.83 2ysqA9 TRP 56 HZ2 0.01 0.04 0.05 -0.04 7.44 7.50 2ysqA9 TRP 56 HZ3 -0.26 -0.00 -0.06 -0.04 7.13 6.77 2ysqA9 TRP 56 HH2 -0.07 0.00 -0.01 -0.04 7.19 7.08 2ysqA9 PHE 57 H 0.29 0.29 0.21 -0.55 8.34 8.57 2ysqA9 PHE 57 HA -0.11 0.31 0.92 -0.75 4.62 4.99 2ysqA9 PHE 57 HB2 -0.02 0.07 -0.10 -0.04 3.15 3.05 2ysqA9 PHE 57 HB3 -0.09 -0.07 -0.21 -0.04 3.06 2.65 2ysqA9 PHE 57 HD2 -0.14 -0.01 -0.33 -0.04 7.28 6.75 2ysqA9 PHE 57 HE2 0.09 0.10 -0.49 -0.04 7.38 7.04 2ysqA9 PHE 57 HZ 0.37 -0.02 -0.23 -0.04 7.32 7.39 2ysqA9 PRO 58 HA -2.68 0.07 0.50 -0.51 4.44 1.82 2ysqA9 PRO 58 HB2 -0.60 -0.27 0.12 -0.04 2.28 1.50 2ysqA9 PRO 58 HB3 -1.05 0.12 0.12 -0.04 2.02 1.16 2ysqA9 PRO 58 HG2 0.03 -0.02 0.08 -0.04 2.03 2.08 2ysqA9 PRO 58 HG3 -0.92 0.12 0.09 -0.04 2.03 1.27 2ysqA9 PRO 58 HD2 0.24 0.12 0.14 -0.04 3.68 4.14 2ysqA9 PRO 58 HD3 -0.84 0.23 0.18 -0.04 3.65 3.17 2ysqA9 ALA 59 H -1.65 0.24 0.33 -0.55 8.40 6.77 2ysqA9 ALA 59 HA -0.78 0.08 0.39 -0.75 4.34 3.28 2ysqA9 ALA 59 HB3 -1.63 0.03 0.18 -0.04 1.41 -0.04 2ysqA9 SER 60 H -0.67 -0.11 -0.50 -0.55 8.46 6.63 2ysqA9 SER 60 HA -0.14 0.26 0.83 -0.75 4.49 4.69 2ysqA9 SER 60 HB2 -0.12 0.04 0.02 -0.04 3.95 3.85 2ysqA9 SER 60 HB3 -0.06 -0.07 0.04 -0.04 3.93 3.80 2ysqA9 PHE 61 H -0.00 0.00 -0.12 -0.55 8.34 7.67 2ysqA9 PHE 61 HA 0.16 0.16 0.60 -0.75 4.62 4.78 2ysqA9 PHE 61 HB2 -0.05 -0.04 0.12 -0.04 3.15 3.14 2ysqA9 PHE 61 HB3 0.25 0.05 0.16 -0.04 3.06 3.48 2ysqA9 PHE 61 HD2 0.07 0.06 -0.16 -0.04 7.28 7.21 2ysqA9 PHE 61 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.31 2ysqA9 PHE 61 HZ -0.11 -0.00 -0.01 -0.04 7.32 7.16 2ysqA9 VAL 62 H 0.06 0.12 -0.67 -0.55 8.24 7.20 2ysqA9 VAL 62 HA 0.16 0.05 0.91 -0.75 4.13 4.49 2ysqA9 VAL 62 HB 0.13 -0.05 -0.30 -0.04 2.12 1.87 2ysqA9 VAL 62 HG13 0.11 0.05 -0.31 -0.04 0.97 0.78 2ysqA9 VAL 62 HG23 0.15 0.02 -0.21 -0.04 0.95 0.87 2ysqA9 ARG 63 H 0.12 0.76 0.24 -0.55 8.46 9.03 2ysqA9 ARG 63 HA 0.11 0.16 0.91 -0.75 4.34 4.76 2ysqA9 ARG 63 HB2 0.06 0.06 0.15 -0.04 1.90 2.13 2ysqA9 ARG 63 HB3 0.07 0.10 0.01 -0.04 1.80 1.94 2ysqA9 ARG 63 HG2 0.08 -0.02 -0.16 -0.04 1.67 1.52 2ysqA9 ARG 63 HG3 0.02 -0.00 -0.02 -0.04 1.67 1.62 2ysqA9 ARG 63 HD2 0.08 -0.02 0.11 -0.04 3.22 3.35 2ysqA9 ARG 63 HD3 0.06 -0.00 -0.00 -0.04 3.22 3.24 2ysqA9 LEU 64 H 0.16 0.16 0.18 -0.55 8.37 8.33 2ysqA9 LEU 64 HA 0.30 0.06 0.43 -0.75 4.35 4.39 2ysqA9 LEU 64 HB2 0.17 0.04 0.17 -0.04 1.64 1.98 2ysqA9 LEU 64 HB3 0.20 -0.04 0.07 -0.04 1.64 1.83 2ysqA9 LEU 64 HG 0.34 0.06 0.04 -0.04 1.64 2.03 2ysqA9 LEU 64 HD13 0.24 0.01 0.04 -0.04 0.93 1.19 2ysqA9 LEU 64 HD23 0.33 0.00 -0.01 -0.04 0.89 1.17 2ysqA9 TRP 65 H 0.37 0.24 0.24 -0.55 7.97 8.28 2ysqA9 TRP 65 HA 0.01 0.16 0.58 -0.75 4.62 4.63 2ysqA9 TRP 65 HB2 0.01 0.09 0.30 -0.04 3.23 3.59 2ysqA9 TRP 65 HB3 0.00 -0.06 0.27 -0.04 3.23 3.40 2ysqA9 TRP 65 HD1 0.01 -0.01 -0.19 -0.04 7.22 6.99 2ysqA9 TRP 65 HE1 -0.04 0.03 -0.51 -0.04 10.20 9.63 2ysqA9 TRP 65 HE3 -0.01 -0.02 0.04 -0.04 7.59 7.57 2ysqA9 TRP 65 HZ2 -0.04 0.02 -0.08 -0.04 7.44 7.30 2ysqA9 TRP 65 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.06 2ysqA9 TRP 65 HH2 -0.02 -0.01 -0.03 -0.04 7.19 7.09 2ysqA9 VAL 66 H 0.15 0.21 -0.89 -0.55 8.24 7.16 2ysqA9 VAL 66 HA 0.08 0.17 0.91 -0.75 4.13 4.54 2ysqA9 VAL 66 HB 0.09 -0.01 0.09 -0.04 2.12 2.25 2ysqA9 VAL 66 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 2ysqA9 VAL 66 HG23 0.10 -0.01 -0.13 -0.04 0.95 0.88 2ysqA9 ASN 67 H 0.02 0.24 -0.00 -0.55 8.53 8.24 2ysqA9 ASN 67 HA 0.00 0.21 0.91 -0.75 4.76 5.13 2ysqA9 ASN 67 HB2 -0.03 0.01 0.15 -0.04 2.88 2.96 2ysqA9 ASN 67 HB3 -0.03 0.02 0.09 -0.04 2.79 2.83 2ysqA9 ASN 67 HD21 -0.05 0.02 0.00 -0.04 7.03 6.97 2ysqA9 ASN 67 HD22 -0.08 0.02 -0.04 -0.04 7.74 7.60 2ysqA9 GLN 68 H 0.02 0.29 -0.13 -0.55 8.47 8.10 2ysqA9 GLN 68 HA 0.01 0.19 0.73 -0.75 4.36 4.54 2ysqA9 GLN 68 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 2ysqA9 GLN 68 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 2ysqA9 GLN 68 HG2 0.03 0.02 -0.01 -0.04 2.40 2.40 2ysqA9 GLN 68 HG3 0.02 0.02 0.02 -0.04 2.39 2.40 2ysqA9 GLN 68 HE21 0.02 -0.00 0.05 -0.04 6.97 6.99 2ysqA9 GLN 68 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 2ysqA9 GLU 69 H -0.00 0.25 -0.64 -0.55 8.60 7.67 2ysqA9 GLU 69 HA 0.00 0.09 0.62 -0.75 4.29 4.24 2ysqA9 GLU 69 HB2 0.01 0.12 -0.15 -0.04 2.09 2.02 2ysqA9 GLU 69 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 2ysqA9 GLU 69 HG2 -0.00 -0.06 -0.10 -0.04 2.34 2.14 2ysqA9 GLU 69 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 2ysqA9 ASP 70 H -0.00 0.19 -0.00 -0.55 8.40 8.04 2ysqA9 ASP 70 HA -0.01 0.23 0.75 -0.75 4.63 4.84 2ysqA9 ASP 70 HB2 -0.01 0.00 0.03 -0.04 2.71 2.69 2ysqA9 ASP 70 HB3 -0.01 0.01 0.16 -0.04 2.70 2.82 2ysqA9 GLU 71 H -0.01 0.17 -0.57 -0.55 8.60 7.65 2ysqA9 GLU 71 HA -0.01 0.12 0.70 -0.75 4.29 4.35 2ysqA9 GLU 71 HB2 -0.00 -0.04 0.02 -0.04 2.09 2.02 2ysqA9 GLU 71 HB3 -0.00 0.01 0.11 -0.04 1.99 2.06 2ysqA9 GLU 71 HG2 -0.00 0.06 -0.24 -0.04 2.34 2.12 2ysqA9 GLU 71 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 2ysqA9 VAL 72 H -0.01 0.22 0.16 -0.55 8.24 8.05 2ysqA9 VAL 72 HA -0.01 0.11 0.54 -0.75 4.13 4.01 2ysqA9 VAL 72 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 2ysqA9 VAL 72 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 2ysqA9 VAL 72 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 2ysqA9 GLU 73 H -0.01 0.18 0.06 -0.55 8.60 8.28 2ysqA9 GLU 73 HA -0.01 0.02 0.47 -0.75 4.29 4.02 2ysqA9 GLU 73 HB2 -0.01 0.14 -0.44 -0.04 2.09 1.73 2ysqA9 GLU 73 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2ysqA9 GLU 73 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2ysqA9 GLU 73 HG3 -0.01 -0.07 -0.08 -0.04 2.34 2.14 2ysqA9 GLU 74 H -0.01 0.25 0.10 -0.55 8.60 8.40 2ysqA9 GLU 74 HA -0.01 0.05 0.52 -0.75 4.29 4.10 2ysqA9 GLU 74 HB2 -0.02 0.13 -0.20 -0.04 2.09 1.96 2ysqA9 GLU 74 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 2ysqA9 GLU 74 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.26 2ysqA9 GLU 74 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.24 2ysqA9 GLY 75 H -0.01 0.19 0.10 -0.55 8.43 8.17 2ysqA9 GLY 75 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2ysqA9 GLY 75 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 2ysqA9 SER 76 H -0.01 0.01 0.06 -0.55 8.46 7.98 2ysqA9 SER 76 HA -0.00 -0.00 0.38 -0.75 4.49 4.11 2ysqA9 SER 76 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 2ysqA9 SER 76 HB3 -0.00 0.10 0.05 -0.04 3.93 4.04 2ysqA9 GLY 77 H -0.00 0.08 0.22 -0.55 8.43 8.18 2ysqA9 GLY 77 HA2 -0.00 0.15 0.89 -0.51 4.01 4.53 2ysqA9 GLY 77 HA3 -0.00 0.03 0.41 -0.51 4.01 3.94 2ysqA9 PRO 78 HA -0.00 0.09 0.43 -0.51 4.44 4.45 2ysqA9 PRO 78 HB2 -0.00 0.04 0.14 -0.04 2.28 2.42 2ysqA9 PRO 78 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 2ysqA9 PRO 78 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 2ysqA9 PRO 78 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2ysqA9 PRO 78 HD2 -0.00 0.10 0.21 -0.04 3.68 3.95 2ysqA9 PRO 78 HD3 -0.00 0.13 0.20 -0.04 3.65 3.94 2ysqA9 SER 79 H -0.00 0.23 0.22 -0.55 8.46 8.36 2ysqA9 SER 79 HA -0.00 0.08 0.54 -0.75 4.49 4.35 2ysqA9 SER 79 HB2 -0.00 -0.01 -0.08 -0.04 3.95 3.82 2ysqA9 SER 79 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 2ysqA9 SER 80 H -0.00 0.09 0.14 -0.55 8.46 8.14 2ysqA9 SER 80 HA -0.00 0.12 0.53 -0.75 4.49 4.39 2ysqA9 SER 80 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.98 2ysqA9 SER 80 HB3 -0.00 0.03 0.11 -0.04 3.93 4.02 2ysqA9 GLY 81 H -0.00 0.09 0.07 -0.55 8.43 8.05 2ysqA9 GLY 81 HA2 0.00 0.14 0.22 -0.51 4.01 3.87 2ysqA9 GLY 81 HA3 0.00 0.04 0.21 -0.51 4.01 3.75