============================================================================= 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 -11.756 -6.461 7.143 -99.200 -91.000 TRP6 17 1.020 -11.927 -6.548 9.495 -99.200 -91.000 HIS 19 0.900 -2.989 -0.010 6.927 -99.200 -91.000 PHE 29 1.000 -4.926 0.435 1.907 -99.200 -91.000 TRP 45 1.040 5.322 -6.187 5.492 -99.200 -91.000 TRP6 45 1.020 4.415 -4.045 5.889 -99.200 -91.000 TRP 46 1.040 3.115 -8.915 -1.379 -99.200 -91.000 TRP6 46 1.020 0.908 -9.750 -1.351 -99.200 -91.000 TRP 47 1.040 5.298 0.462 -4.603 -99.200 -91.000 TRP6 47 1.020 6.252 1.631 -2.789 -99.200 -91.000 TRP 56 1.040 6.965 -1.160 0.794 -99.200 -91.000 TRP6 56 1.020 9.012 -0.165 1.417 -99.200 -91.000 PHE 57 1.000 -0.801 -2.659 -0.866 -99.200 -91.000 PHE 61 1.000 -4.772 -4.217 7.550 -99.200 -91.000 TRP 65 1.040 -10.041 -8.339 -7.701 -99.200 -91.000 TRP6 65 1.020 -9.267 -6.608 -9.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA15 GLY 1 HA2 -0.00 -0.05 0.14 -0.51 4.01 3.59 2ysqA15 GLY 1 HA3 -0.00 -0.07 0.24 -0.51 4.01 3.66 2ysqA15 SER 2 H -0.00 0.10 0.12 -0.55 8.46 8.13 2ysqA15 SER 2 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2ysqA15 SER 2 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.83 2ysqA15 SER 2 HB3 -0.00 -0.00 -0.02 -0.04 3.93 3.86 2ysqA15 SER 3 H -0.00 0.24 0.21 -0.55 8.46 8.36 2ysqA15 SER 3 HA -0.00 0.15 0.68 -0.75 4.49 4.57 2ysqA15 SER 3 HB2 -0.00 0.07 -0.28 -0.04 3.95 3.70 2ysqA15 SER 3 HB3 -0.00 -0.02 -0.05 -0.04 3.93 3.82 2ysqA15 GLY 4 H -0.00 0.12 0.15 -0.55 8.43 8.16 2ysqA15 GLY 4 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 2ysqA15 GLY 4 HA3 -0.00 0.25 0.95 -0.51 4.01 4.70 2ysqA15 SER 5 H -0.00 0.11 0.17 -0.55 8.46 8.19 2ysqA15 SER 5 HA 0.00 0.24 0.91 -0.75 4.49 4.89 2ysqA15 SER 5 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2ysqA15 SER 5 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 2ysqA15 SER 6 H 0.00 0.28 0.19 -0.55 8.46 8.39 2ysqA15 SER 6 HA 0.00 0.04 0.45 -0.75 4.49 4.23 2ysqA15 SER 6 HB2 0.00 -0.08 0.07 -0.04 3.95 3.90 2ysqA15 SER 6 HB3 0.00 0.22 -0.10 -0.04 3.93 4.00 2ysqA15 GLY 7 H 0.00 0.08 0.09 -0.55 8.43 8.05 2ysqA15 GLY 7 HA2 0.00 0.08 0.35 -0.51 4.01 3.94 2ysqA15 GLY 7 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 2ysqA15 ASP 8 H 0.00 0.05 0.17 -0.55 8.40 8.08 2ysqA15 ASP 8 HA -0.00 0.17 0.68 -0.75 4.63 4.73 2ysqA15 ASP 8 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 2ysqA15 ASP 8 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 2ysqA15 SER 9 H -0.01 0.16 0.12 -0.55 8.46 8.19 2ysqA15 SER 9 HA 0.01 0.16 0.94 -0.75 4.49 4.86 2ysqA15 SER 9 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 2ysqA15 SER 9 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 2ysqA15 ILE 10 H 0.02 0.15 0.07 -0.55 8.25 7.94 2ysqA15 ILE 10 HA 0.02 0.11 0.43 -0.75 4.18 3.99 2ysqA15 ILE 10 HB 0.04 -0.05 0.11 -0.04 1.89 1.95 2ysqA15 ILE 10 HG12 0.03 -0.03 0.06 -0.04 1.49 1.51 2ysqA15 ILE 10 HG13 0.04 -0.01 0.01 -0.04 1.21 1.21 2ysqA15 ILE 10 HG23 0.04 0.05 -0.15 -0.04 0.93 0.83 2ysqA15 ILE 10 HD13 0.04 0.01 -0.01 -0.04 0.88 0.88 2ysqA15 VAL 11 H -0.01 0.32 0.28 -0.55 8.24 8.29 2ysqA15 VAL 11 HA -0.00 0.10 0.83 -0.75 4.13 4.30 2ysqA15 VAL 11 HB -0.10 -0.01 0.11 -0.04 2.12 2.08 2ysqA15 VAL 11 HG13 -0.11 -0.03 -0.10 -0.04 0.97 0.69 2ysqA15 VAL 11 HG23 -0.09 0.04 0.02 -0.04 0.95 0.88 2ysqA15 SER 12 H -0.07 0.18 0.20 -0.55 8.46 8.22 2ysqA15 SER 12 HA -0.24 0.11 1.04 -0.75 4.49 4.65 2ysqA15 SER 12 HB2 0.09 -0.01 0.07 -0.04 3.95 4.06 2ysqA15 SER 12 HB3 -0.80 0.05 -0.09 -0.04 3.93 3.04 2ysqA15 ALA 13 H -0.40 0.37 0.19 -0.55 8.40 8.01 2ysqA15 ALA 13 HA -0.87 0.19 0.97 -0.75 4.34 3.88 2ysqA15 ALA 13 HB3 -0.11 0.02 -0.19 -0.04 1.41 1.09 2ysqA15 GLU 14 H -0.30 0.53 0.23 -0.55 8.60 8.52 2ysqA15 GLU 14 HA -0.08 0.20 0.95 -0.75 4.29 4.61 2ysqA15 GLU 14 HB2 0.39 0.01 -0.05 -0.04 2.09 2.40 2ysqA15 GLU 14 HB3 0.16 0.03 0.08 -0.04 1.99 2.22 2ysqA15 GLU 14 HG2 0.12 -0.03 -0.43 -0.04 2.34 1.96 2ysqA15 GLU 14 HG3 0.11 0.03 -0.06 -0.04 2.34 2.37 2ysqA15 ALA 15 H -0.05 0.44 0.10 -0.55 8.40 8.33 2ysqA15 ALA 15 HA 0.02 0.10 0.47 -0.75 4.34 4.17 2ysqA15 ALA 15 HB3 -0.06 0.03 -0.08 -0.04 1.41 1.27 2ysqA15 VAL 16 H 0.15 0.36 0.40 -0.55 8.24 8.60 2ysqA15 VAL 16 HA 0.15 0.10 0.65 -0.75 4.13 4.27 2ysqA15 VAL 16 HB 0.36 -0.03 0.06 -0.04 2.12 2.46 2ysqA15 VAL 16 HG13 0.13 -0.00 0.00 -0.04 0.97 1.06 2ysqA15 VAL 16 HG23 0.17 0.01 0.07 -0.04 0.95 1.15 2ysqA15 TRP 17 H 0.35 0.29 0.09 -0.55 7.97 8.14 2ysqA15 TRP 17 HA 0.01 0.11 0.92 -0.75 4.62 4.91 2ysqA15 TRP 17 HB2 -0.19 0.07 0.11 -0.04 3.23 3.18 2ysqA15 TRP 17 HB3 -0.18 0.06 -0.00 -0.04 3.23 3.08 2ysqA15 TRP 17 HD1 -0.04 -0.15 -0.65 -0.04 7.22 6.34 2ysqA15 TRP 17 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 2ysqA15 TRP 17 HE3 -0.17 0.03 0.01 -0.04 7.59 7.41 2ysqA15 TRP 17 HZ2 -0.05 -0.01 -0.00 -0.04 7.44 7.34 2ysqA15 TRP 17 HZ3 -0.08 -0.02 0.01 -0.04 7.13 7.00 2ysqA15 TRP 17 HH2 -0.05 -0.02 0.00 -0.04 7.19 7.08 2ysqA15 ASP 18 H 0.06 0.13 0.13 -0.55 8.40 8.17 2ysqA15 ASP 18 HA 0.27 -0.04 0.38 -0.75 4.63 4.49 2ysqA15 ASP 18 HB2 0.09 0.12 0.06 -0.04 2.71 2.93 2ysqA15 ASP 18 HB3 0.07 -0.17 0.21 -0.04 2.70 2.77 2ysqA15 HIS 19 H 0.18 0.53 0.28 -0.55 8.41 8.85 2ysqA15 HIS 19 HA 0.25 0.14 0.97 -0.75 4.63 5.24 2ysqA15 HIS 19 HB2 0.12 0.06 -0.05 -0.04 3.26 3.35 2ysqA15 HIS 19 HB3 -1.05 -0.06 0.16 -0.04 3.20 2.22 2ysqA15 HIS 19 HD2 -0.74 0.24 0.02 -0.04 6.97 6.45 2ysqA15 HIS 19 HE1 -0.27 -0.04 -0.05 -0.04 7.75 7.34 2ysqA15 VAL 20 H -0.02 0.21 0.12 -0.55 8.24 8.00 2ysqA15 VAL 20 HA -0.22 0.17 0.98 -0.75 4.13 4.31 2ysqA15 VAL 20 HB -0.07 0.05 -0.03 -0.04 2.12 2.03 2ysqA15 VAL 20 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2ysqA15 VAL 20 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 2ysqA15 THR 21 H -0.22 0.26 0.15 -0.55 8.28 7.91 2ysqA15 THR 21 HA -0.15 0.14 0.92 -0.75 4.39 4.55 2ysqA15 THR 21 HB -0.08 -0.16 0.03 -0.04 4.32 4.06 2ysqA15 THR 21 HG23 -0.48 0.02 -0.35 -0.04 1.22 0.38 2ysqA15 MET 22 H -0.04 0.08 0.15 -0.55 8.47 8.12 2ysqA15 MET 22 HA -0.03 0.16 0.60 -0.75 4.52 4.50 2ysqA15 MET 22 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 2ysqA15 MET 22 HB3 -0.01 0.02 0.08 -0.04 2.03 2.08 2ysqA15 MET 22 HG2 -0.00 -0.08 0.16 -0.04 2.63 2.67 2ysqA15 MET 22 HG3 0.00 0.01 -0.06 -0.04 2.56 2.48 2ysqA15 MET 22 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 2ysqA15 ALA 23 H -0.01 -0.06 0.02 -0.55 8.40 7.80 2ysqA15 ALA 23 HA 0.00 0.15 0.57 -0.75 4.34 4.31 2ysqA15 ALA 23 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 2ysqA15 ASN 24 H 0.01 0.03 0.16 -0.55 8.53 8.19 2ysqA15 ASN 24 HA -0.01 0.26 0.69 -0.75 4.76 4.96 2ysqA15 ASN 24 HB2 0.01 -0.11 0.18 -0.04 2.88 2.92 2ysqA15 ASN 24 HB3 0.01 0.07 0.00 -0.04 2.79 2.83 2ysqA15 ASN 24 HD21 0.01 -0.06 0.06 -0.04 7.03 7.00 2ysqA15 ASN 24 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 2ysqA15 ARG 25 H 0.03 -0.03 0.11 -0.55 8.46 8.02 2ysqA15 ARG 25 HA 0.04 0.08 0.36 -0.75 4.34 4.06 2ysqA15 ARG 25 HB2 0.09 -0.10 0.09 -0.04 1.90 1.94 2ysqA15 ARG 25 HB3 0.10 0.02 0.04 -0.04 1.80 1.92 2ysqA15 ARG 25 HG2 0.05 0.06 0.09 -0.04 1.67 1.83 2ysqA15 ARG 25 HG3 0.04 -0.09 0.15 -0.04 1.67 1.73 2ysqA15 ARG 25 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 2ysqA15 ARG 25 HD3 0.09 0.01 0.03 -0.04 3.22 3.31 2ysqA15 GLU 26 H 0.07 -0.12 -0.39 -0.55 8.60 7.60 2ysqA15 GLU 26 HA 0.17 -0.06 0.37 -0.75 4.29 4.01 2ysqA15 GLU 26 HB2 0.03 -0.01 -0.15 -0.04 2.09 1.92 2ysqA15 GLU 26 HB3 0.08 0.10 -0.16 -0.04 1.99 1.96 2ysqA15 GLU 26 HG2 0.13 0.01 -0.03 -0.04 2.34 2.41 2ysqA15 GLU 26 HG3 0.20 0.02 0.01 -0.04 2.34 2.53 2ysqA15 LEU 27 H 0.14 0.33 0.18 -0.55 8.37 8.47 2ysqA15 LEU 27 HA 0.00 0.16 0.54 -0.75 4.35 4.29 2ysqA15 LEU 27 HB2 -0.07 -0.08 -0.44 -0.04 1.64 1.01 2ysqA15 LEU 27 HB3 0.20 0.04 -0.30 -0.04 1.64 1.54 2ysqA15 LEU 27 HG 0.27 0.05 -0.51 -0.04 1.64 1.41 2ysqA15 LEU 27 HD13 -0.06 0.04 -0.31 -0.04 0.93 0.56 2ysqA15 LEU 27 HD23 -0.22 -0.01 -0.34 -0.04 0.89 0.28 2ysqA15 ALA 28 H -0.04 0.25 0.20 -0.55 8.40 8.26 2ysqA15 ALA 28 HA -0.45 0.13 0.70 -0.75 4.34 3.96 2ysqA15 ALA 28 HB3 -0.16 0.02 0.08 -0.04 1.41 1.32 2ysqA15 PHE 29 H -0.47 0.50 0.31 -0.55 8.34 8.14 2ysqA15 PHE 29 HA -0.00 0.07 0.44 -0.75 4.62 4.37 2ysqA15 PHE 29 HB2 -0.01 -0.05 0.00 -0.04 3.15 3.05 2ysqA15 PHE 29 HB3 -0.05 0.13 -0.07 -0.04 3.06 3.03 2ysqA15 PHE 29 HD2 -0.01 -0.01 -0.53 -0.04 7.28 6.69 2ysqA15 PHE 29 HE2 0.06 0.04 -0.19 -0.04 7.38 7.25 2ysqA15 PHE 29 HZ 0.06 0.01 -0.11 -0.04 7.32 7.24 2ysqA15 LYS 30 H 0.21 0.19 0.14 -0.55 8.42 8.40 2ysqA15 LYS 30 HA 0.17 0.07 0.97 -0.75 4.32 4.78 2ysqA15 LYS 30 HB2 0.07 0.02 0.01 -0.04 1.87 1.93 2ysqA15 LYS 30 HB3 0.06 0.05 0.04 -0.04 1.79 1.90 2ysqA15 LYS 30 HG2 0.05 -0.07 -0.36 -0.04 1.46 1.03 2ysqA15 LYS 30 HG3 0.03 0.04 -0.07 -0.04 1.46 1.42 2ysqA15 LYS 30 HD2 0.06 -0.00 0.07 -0.04 1.69 1.77 2ysqA15 LYS 30 HD3 0.01 0.03 -0.10 -0.04 1.68 1.58 2ysqA15 LYS 30 HE2 0.02 -0.01 0.03 -0.04 2.99 3.00 2ysqA15 LYS 30 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2ysqA15 ALA 31 H 0.11 0.06 0.05 -0.55 8.40 8.07 2ysqA15 ALA 31 HA 0.11 0.07 0.10 -0.75 4.34 3.87 2ysqA15 ALA 31 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2ysqA15 GLY 32 H 0.05 0.26 0.23 -0.55 8.43 8.42 2ysqA15 GLY 32 HA2 0.04 -0.00 0.38 -0.51 4.01 3.93 2ysqA15 GLY 32 HA3 0.03 0.18 0.91 -0.51 4.01 4.62 2ysqA15 ASP 33 H 0.03 0.52 0.03 -0.55 8.40 8.43 2ysqA15 ASP 33 HA -0.01 0.03 0.42 -0.75 4.63 4.32 2ysqA15 ASP 33 HB2 -0.04 -0.02 0.07 -0.04 2.71 2.68 2ysqA15 ASP 33 HB3 0.03 0.03 0.16 -0.04 2.70 2.87 2ysqA15 VAL 34 H -0.05 0.11 0.19 -0.55 8.24 7.94 2ysqA15 VAL 34 HA -0.13 0.23 1.00 -0.75 4.13 4.48 2ysqA15 VAL 34 HB 0.01 -0.06 0.20 -0.04 2.12 2.23 2ysqA15 VAL 34 HG13 0.02 0.01 -0.17 -0.04 0.97 0.78 2ysqA15 VAL 34 HG23 0.12 0.02 -0.03 -0.04 0.95 1.02 2ysqA15 ILE 35 H -0.31 0.33 0.06 -0.55 8.25 7.78 2ysqA15 ILE 35 HA -0.28 0.17 0.69 -0.75 4.18 4.00 2ysqA15 ILE 35 HB -0.63 0.00 -0.01 -0.04 1.89 1.20 2ysqA15 ILE 35 HG12 -1.24 0.05 -0.28 -0.04 1.49 -0.02 2ysqA15 ILE 35 HG13 -0.58 -0.00 -0.39 -0.04 1.21 0.20 2ysqA15 ILE 35 HG23 -0.99 -0.00 -0.36 -0.04 0.93 -0.46 2ysqA15 ILE 35 HD13 -1.02 0.00 -0.32 -0.04 0.88 -0.49 2ysqA15 LYS 36 H -0.10 0.46 0.15 -0.55 8.42 8.38 2ysqA15 LYS 36 HA -0.06 0.06 0.59 -0.75 4.32 4.16 2ysqA15 LYS 36 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 2ysqA15 LYS 36 HB3 0.02 -0.05 0.28 -0.04 1.79 1.99 2ysqA15 LYS 36 HG2 0.05 -0.03 -0.19 -0.04 1.46 1.25 2ysqA15 LYS 36 HG3 0.03 0.09 -0.14 -0.04 1.46 1.40 2ysqA15 LYS 36 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.62 2ysqA15 LYS 36 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 2ysqA15 LYS 36 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2ysqA15 LYS 36 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 2ysqA15 VAL 37 H 0.01 0.30 0.44 -0.55 8.24 8.44 2ysqA15 VAL 37 HA 0.28 0.18 0.55 -0.75 4.13 4.39 2ysqA15 VAL 37 HB 0.01 0.04 0.15 -0.04 2.12 2.27 2ysqA15 VAL 37 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 2ysqA15 VAL 37 HG23 0.27 -0.03 -0.09 -0.04 0.95 1.06 2ysqA15 LEU 38 H 0.31 0.53 0.28 -0.55 8.37 8.94 2ysqA15 LEU 38 HA 0.12 0.11 0.65 -0.75 4.35 4.48 2ysqA15 LEU 38 HB2 0.48 -0.10 0.04 -0.04 1.64 2.02 2ysqA15 LEU 38 HB3 0.18 -0.02 -0.03 -0.04 1.64 1.73 2ysqA15 LEU 38 HG 0.29 0.07 -0.08 -0.04 1.64 1.88 2ysqA15 LEU 38 HD13 0.32 -0.00 -0.08 -0.04 0.93 1.13 2ysqA15 LEU 38 HD23 0.12 0.01 -0.07 -0.04 0.89 0.91 2ysqA15 ASP 39 H 0.32 0.15 0.20 -0.55 8.40 8.52 2ysqA15 ASP 39 HA 0.05 0.22 0.83 -0.75 4.63 4.97 2ysqA15 ASP 39 HB2 0.07 0.11 -0.05 -0.04 2.71 2.80 2ysqA15 ASP 39 HB3 0.17 -0.05 0.07 -0.04 2.70 2.85 2ysqA15 ALA 40 H -0.06 0.25 0.02 -0.55 8.40 8.06 2ysqA15 ALA 40 HA 0.09 0.09 0.91 -0.75 4.34 4.67 2ysqA15 ALA 40 HB3 -1.39 0.03 -0.01 -0.04 1.41 -0.00 2ysqA15 SER 41 H 0.24 0.07 0.06 -0.55 8.46 8.29 2ysqA15 SER 41 HA 0.06 0.21 0.86 -0.75 4.49 4.86 2ysqA15 SER 41 HB2 0.08 -0.02 0.03 -0.04 3.95 4.00 2ysqA15 SER 41 HB3 0.14 -0.06 0.13 -0.04 3.93 4.09 2ysqA15 ASN 42 H 0.29 0.01 0.14 -0.55 8.53 8.43 2ysqA15 ASN 42 HA 0.14 0.08 0.38 -0.75 4.76 4.61 2ysqA15 ASN 42 HB2 0.26 0.20 0.13 -0.04 2.88 3.43 2ysqA15 ASN 42 HB3 0.15 -0.16 0.18 -0.04 2.79 2.92 2ysqA15 ASN 42 HD21 -0.05 -0.04 0.05 -0.04 7.03 6.95 2ysqA15 ASN 42 HD22 -0.10 0.02 0.02 -0.04 7.74 7.64 2ysqA15 LYS 43 H 0.13 0.06 0.13 -0.55 8.42 8.19 2ysqA15 LYS 43 HA 0.19 0.23 0.55 -0.75 4.32 4.54 2ysqA15 LYS 43 HB2 0.07 0.03 0.14 -0.04 1.87 2.07 2ysqA15 LYS 43 HB3 0.04 -0.15 0.18 -0.04 1.79 1.82 2ysqA15 LYS 43 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 2ysqA15 LYS 43 HG3 0.04 0.03 -0.08 -0.04 1.46 1.41 2ysqA15 LYS 43 HD2 0.08 0.05 0.02 -0.04 1.69 1.80 2ysqA15 LYS 43 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2ysqA15 LYS 43 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2ysqA15 LYS 43 HE3 0.05 0.03 0.00 -0.04 2.99 3.02 2ysqA15 ASP 44 H -0.05 0.09 0.03 -0.55 8.40 7.93 2ysqA15 ASP 44 HA -0.77 0.28 0.86 -0.75 4.63 4.25 2ysqA15 ASP 44 HB2 -0.30 0.02 0.12 -0.04 2.71 2.50 2ysqA15 ASP 44 HB3 -0.67 -0.09 0.29 -0.04 2.70 2.18 2ysqA15 TRP 45 H -0.38 0.21 -0.56 -0.55 7.97 6.70 2ysqA15 TRP 45 HA -0.52 0.22 0.77 -0.75 4.62 4.33 2ysqA15 TRP 45 HB2 -0.23 -0.13 0.04 -0.04 3.23 2.87 2ysqA15 TRP 45 HB3 -0.35 0.06 -0.01 -0.04 3.23 2.88 2ysqA15 TRP 45 HD1 -0.20 -0.15 -0.16 -0.04 7.22 6.67 2ysqA15 TRP 45 HE1 -0.17 0.00 -0.04 -0.04 10.20 9.95 2ysqA15 TRP 45 HE3 -0.26 0.03 -0.07 -0.04 7.59 7.24 2ysqA15 TRP 45 HZ2 -0.14 -0.00 -0.02 -0.04 7.44 7.24 2ysqA15 TRP 45 HZ3 -0.03 0.01 -0.25 -0.04 7.13 6.83 2ysqA15 TRP 45 HH2 -0.10 0.01 -0.06 -0.04 7.19 7.00 2ysqA15 TRP 46 H -0.37 0.35 0.12 -0.55 7.97 7.53 2ysqA15 TRP 46 HA 0.23 0.12 1.00 -0.75 4.62 5.21 2ysqA15 TRP 46 HB2 -0.16 0.03 -0.08 -0.04 3.23 2.98 2ysqA15 TRP 46 HB3 0.09 0.21 0.21 -0.04 3.23 3.70 2ysqA15 TRP 46 HD1 0.07 0.07 -0.32 -0.04 7.22 6.99 2ysqA15 TRP 46 HE1 -0.00 0.45 -0.35 -0.04 10.20 10.25 2ysqA15 TRP 46 HE3 -0.12 0.03 -0.15 -0.04 7.59 7.31 2ysqA15 TRP 46 HZ2 -0.05 0.15 0.02 -0.04 7.44 7.52 2ysqA15 TRP 46 HZ3 -0.07 0.04 -0.10 -0.04 7.13 6.96 2ysqA15 TRP 46 HH2 -0.06 0.01 -0.05 -0.04 7.19 7.05 2ysqA15 TRP 47 H 0.60 0.61 0.39 -0.55 7.97 9.04 2ysqA15 TRP 47 HA 0.39 0.24 1.01 -0.75 4.62 5.51 2ysqA15 TRP 47 HB2 0.26 -0.00 0.08 -0.04 3.23 3.52 2ysqA15 TRP 47 HB3 0.17 -0.18 0.18 -0.04 3.23 3.37 2ysqA15 TRP 47 HD1 0.06 -0.07 -0.14 -0.04 7.22 7.03 2ysqA15 TRP 47 HE1 -0.03 0.02 0.01 -0.04 10.20 10.16 2ysqA15 TRP 47 HE3 -1.06 -0.04 -0.11 -0.04 7.59 6.34 2ysqA15 TRP 47 HZ2 -0.16 0.02 0.02 -0.04 7.44 7.29 2ysqA15 TRP 47 HZ3 -2.19 -0.04 -0.12 -0.04 7.13 4.74 2ysqA15 TRP 47 HH2 -0.45 0.02 -0.02 -0.04 7.19 6.70 2ysqA15 GLY 48 H -0.64 0.39 0.29 -0.55 8.43 7.92 2ysqA15 GLY 48 HA2 0.18 0.32 0.72 -0.51 4.01 4.71 2ysqA15 GLY 48 HA3 0.06 0.00 0.02 -0.51 4.01 3.59 2ysqA15 GLN 49 H -0.01 0.42 0.17 -0.55 8.47 8.50 2ysqA15 GLN 49 HA -0.03 0.18 1.09 -0.75 4.36 4.85 2ysqA15 GLN 49 HB2 0.12 -0.03 0.02 -0.04 2.15 2.22 2ysqA15 GLN 49 HB3 0.04 -0.03 0.16 -0.04 2.02 2.15 2ysqA15 GLN 49 HG2 0.04 0.09 -0.09 -0.04 2.40 2.40 2ysqA15 GLN 49 HG3 0.09 0.01 0.09 -0.04 2.39 2.54 2ysqA15 GLN 49 HE21 0.19 -0.02 -0.03 -0.04 6.97 7.07 2ysqA15 GLN 49 HE22 0.10 -0.02 -0.02 -0.04 7.69 7.71 2ysqA15 ILE 50 H -0.07 0.58 0.29 -0.55 8.25 8.50 2ysqA15 ILE 50 HA -0.08 0.21 0.93 -0.75 4.18 4.49 2ysqA15 ILE 50 HB -0.06 0.09 0.06 -0.04 1.89 1.94 2ysqA15 ILE 50 HG12 -0.18 0.06 -0.19 -0.04 1.49 1.13 2ysqA15 ILE 50 HG13 -0.20 -0.02 -0.34 -0.04 1.21 0.61 2ysqA15 ILE 50 HG23 -0.02 -0.09 -0.01 -0.04 0.93 0.77 2ysqA15 ILE 50 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.62 2ysqA15 ASP 51 H -0.02 0.15 0.19 -0.55 8.40 8.17 2ysqA15 ASP 51 HA 0.00 0.08 0.38 -0.75 4.63 4.33 2ysqA15 ASP 51 HB2 -0.00 -0.00 0.21 -0.04 2.71 2.87 2ysqA15 ASP 51 HB3 0.00 -0.06 0.12 -0.04 2.70 2.72 2ysqA15 ASP 52 H -0.00 0.01 -0.16 -0.55 8.40 7.70 2ysqA15 ASP 52 HA 0.01 0.26 0.85 -0.75 4.63 5.00 2ysqA15 ASP 52 HB2 0.01 0.00 -0.08 -0.04 2.71 2.60 2ysqA15 ASP 52 HB3 0.01 -0.03 0.04 -0.04 2.70 2.67 2ysqA15 GLU 53 H -0.01 0.19 -0.27 -0.55 8.60 7.95 2ysqA15 GLU 53 HA -0.01 0.23 0.91 -0.75 4.29 4.67 2ysqA15 GLU 53 HB2 -0.01 -0.16 -0.01 -0.04 2.09 1.87 2ysqA15 GLU 53 HB3 -0.02 0.08 -0.02 -0.04 1.99 2.00 2ysqA15 GLU 53 HG2 -0.00 0.08 0.08 -0.04 2.34 2.45 2ysqA15 GLU 53 HG3 0.00 -0.04 -0.29 -0.04 2.34 1.98 2ysqA15 GLU 54 H -0.04 0.32 0.22 -0.55 8.60 8.56 2ysqA15 GLU 54 HA -0.20 0.14 0.70 -0.75 4.29 4.17 2ysqA15 GLU 54 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.04 2ysqA15 GLU 54 HB3 0.11 -0.04 0.14 -0.04 1.99 2.16 2ysqA15 GLU 54 HG2 0.13 -0.03 -0.01 -0.04 2.34 2.38 2ysqA15 GLU 54 HG3 0.01 0.11 0.22 -0.04 2.34 2.64 2ysqA15 GLY 55 H -1.04 0.25 0.27 -0.55 8.43 7.37 2ysqA15 GLY 55 HA2 -0.65 -0.01 0.33 -0.51 4.01 3.16 2ysqA15 GLY 55 HA3 -0.26 0.36 0.91 -0.51 4.01 4.52 2ysqA15 TRP 56 H 0.08 0.14 0.17 -0.55 7.97 7.82 2ysqA15 TRP 56 HA 0.03 0.23 0.92 -0.75 4.62 5.04 2ysqA15 TRP 56 HB2 0.19 -0.05 0.12 -0.04 3.23 3.44 2ysqA15 TRP 56 HB3 0.41 0.03 -0.04 -0.04 3.23 3.60 2ysqA15 TRP 56 HD1 0.44 0.29 -0.13 -0.04 7.22 7.78 2ysqA15 TRP 56 HE1 0.45 -0.03 -0.15 -0.04 10.20 10.44 2ysqA15 TRP 56 HE3 0.12 -0.03 -0.02 -0.04 7.59 7.63 2ysqA15 TRP 56 HZ2 0.05 0.00 -0.05 -0.04 7.44 7.41 2ysqA15 TRP 56 HZ3 0.05 0.00 -0.02 -0.04 7.13 7.12 2ysqA15 TRP 56 HH2 0.01 0.01 -0.03 -0.04 7.19 7.15 2ysqA15 PHE 57 H 0.25 0.41 0.26 -0.55 8.34 8.70 2ysqA15 PHE 57 HA 0.03 0.16 0.74 -0.75 4.62 4.79 2ysqA15 PHE 57 HB2 0.31 0.07 -0.01 -0.04 3.15 3.48 2ysqA15 PHE 57 HB3 0.23 0.02 -0.30 -0.04 3.06 2.97 2ysqA15 PHE 57 HD2 -0.01 0.10 -0.19 -0.04 7.28 7.14 2ysqA15 PHE 57 HE2 -0.02 -0.04 -0.49 -0.04 7.38 6.79 2ysqA15 PHE 57 HZ 0.08 0.01 -0.30 -0.04 7.32 7.07 2ysqA15 PRO 58 HA -1.17 0.17 0.53 -0.51 4.44 3.46 2ysqA15 PRO 58 HB2 -0.53 -0.14 -0.02 -0.04 2.28 1.55 2ysqA15 PRO 58 HB3 -0.96 0.07 0.12 -0.04 2.02 1.21 2ysqA15 PRO 58 HG2 -0.92 0.02 0.04 -0.04 2.03 1.14 2ysqA15 PRO 58 HG3 -1.91 0.07 0.05 -0.04 2.03 0.21 2ysqA15 PRO 58 HD2 -0.31 0.18 0.18 -0.04 3.68 3.69 2ysqA15 PRO 58 HD3 -0.61 0.13 0.14 -0.04 3.65 3.28 2ysqA15 ALA 59 H -0.92 0.24 0.17 -0.55 8.40 7.34 2ysqA15 ALA 59 HA -0.41 0.18 0.56 -0.75 4.34 3.92 2ysqA15 ALA 59 HB3 -1.67 0.01 0.01 -0.04 1.41 -0.29 2ysqA15 SER 60 H -0.39 0.03 0.10 -0.55 8.46 7.65 2ysqA15 SER 60 HA -0.13 0.14 0.35 -0.75 4.49 4.10 2ysqA15 SER 60 HB2 -0.17 0.00 0.11 -0.04 3.95 3.85 2ysqA15 SER 60 HB3 -0.12 -0.06 0.07 -0.04 3.93 3.78 2ysqA15 PHE 61 H 0.13 -0.05 -0.70 -0.55 8.34 7.17 2ysqA15 PHE 61 HA -0.09 0.05 0.34 -0.75 4.62 4.16 2ysqA15 PHE 61 HB2 -0.05 0.08 -0.11 -0.04 3.15 3.03 2ysqA15 PHE 61 HB3 0.16 0.05 -0.09 -0.04 3.06 3.15 2ysqA15 PHE 61 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.05 2ysqA15 PHE 61 HE2 0.05 -0.00 0.02 -0.04 7.38 7.41 2ysqA15 PHE 61 HZ 0.05 -0.01 0.01 -0.04 7.32 7.33 2ysqA15 VAL 62 H 0.08 0.42 -0.42 -0.55 8.24 7.78 2ysqA15 VAL 62 HA 0.08 0.01 1.01 -0.75 4.13 4.47 2ysqA15 VAL 62 HB -0.01 -0.01 -0.21 -0.04 2.12 1.84 2ysqA15 VAL 62 HG13 0.02 -0.05 -0.36 -0.04 0.97 0.55 2ysqA15 VAL 62 HG23 0.18 0.05 -0.08 -0.04 0.95 1.06 2ysqA15 ARG 63 H 0.03 0.40 0.27 -0.55 8.46 8.60 2ysqA15 ARG 63 HA 0.04 0.17 0.92 -0.75 4.34 4.71 2ysqA15 ARG 63 HB2 0.07 -0.03 0.11 -0.04 1.90 2.02 2ysqA15 ARG 63 HB3 0.07 0.09 0.03 -0.04 1.80 1.94 2ysqA15 ARG 63 HG2 0.04 -0.01 -0.21 -0.04 1.67 1.44 2ysqA15 ARG 63 HG3 0.06 -0.02 -0.01 -0.04 1.67 1.66 2ysqA15 ARG 63 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 2ysqA15 ARG 63 HD3 0.01 0.03 0.02 -0.04 3.22 3.25 2ysqA15 LEU 64 H 0.05 0.14 0.13 -0.55 8.37 8.15 2ysqA15 LEU 64 HA -0.12 0.05 0.54 -0.75 4.35 4.07 2ysqA15 LEU 64 HB2 0.05 0.07 0.04 -0.04 1.64 1.75 2ysqA15 LEU 64 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 2ysqA15 LEU 64 HG 0.12 0.02 -0.00 -0.04 1.64 1.74 2ysqA15 LEU 64 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2ysqA15 LEU 64 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 2ysqA15 TRP 65 H -0.01 0.18 0.23 -0.55 7.97 7.82 2ysqA15 TRP 65 HA 0.02 0.12 0.51 -0.75 4.62 4.52 2ysqA15 TRP 65 HB2 0.01 -0.03 0.24 -0.04 3.23 3.42 2ysqA15 TRP 65 HB3 0.01 -0.02 0.01 -0.04 3.23 3.20 2ysqA15 TRP 65 HD1 0.02 0.04 -0.09 -0.04 7.22 7.16 2ysqA15 TRP 65 HE1 0.01 -0.02 -0.09 -0.04 10.20 10.06 2ysqA15 TRP 65 HE3 0.01 -0.04 0.07 -0.04 7.59 7.58 2ysqA15 TRP 65 HZ2 -0.00 0.00 -0.15 -0.04 7.44 7.25 2ysqA15 TRP 65 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.05 2ysqA15 TRP 65 HH2 -0.00 -0.01 -0.10 -0.04 7.19 7.04 2ysqA15 VAL 66 H 0.22 0.02 0.06 -0.55 8.24 7.98 2ysqA15 VAL 66 HA 0.11 -0.03 0.36 -0.75 4.13 3.82 2ysqA15 VAL 66 HB 0.06 -0.04 0.08 -0.04 2.12 2.18 2ysqA15 VAL 66 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 2ysqA15 VAL 66 HG23 0.08 -0.01 0.09 -0.04 0.95 1.07 2ysqA15 ASN 67 H 0.07 0.02 0.23 -0.55 8.53 8.29 2ysqA15 ASN 67 HA 0.06 0.13 0.58 -0.75 4.76 4.78 2ysqA15 ASN 67 HB2 0.05 0.07 0.14 -0.04 2.88 3.10 2ysqA15 ASN 67 HB3 0.03 -0.06 0.04 -0.04 2.79 2.76 2ysqA15 ASN 67 HD21 0.05 0.08 0.04 -0.04 7.03 7.16 2ysqA15 ASN 67 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 2ysqA15 GLN 68 H 0.03 0.17 0.13 -0.55 8.47 8.26 2ysqA15 GLN 68 HA 0.02 0.16 0.86 -0.75 4.36 4.64 2ysqA15 GLN 68 HB2 0.03 0.05 0.03 -0.04 2.15 2.21 2ysqA15 GLN 68 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 2ysqA15 GLN 68 HG2 0.02 0.06 -0.14 -0.04 2.40 2.29 2ysqA15 GLN 68 HG3 0.02 0.02 -0.03 -0.04 2.39 2.36 2ysqA15 GLN 68 HE21 0.01 0.04 -0.09 -0.04 6.97 6.88 2ysqA15 GLN 68 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2ysqA15 GLU 69 H 0.02 0.21 0.08 -0.55 8.60 8.36 2ysqA15 GLU 69 HA 0.01 0.03 0.60 -0.75 4.29 4.18 2ysqA15 GLU 69 HB2 0.01 0.11 -0.01 -0.04 2.09 2.16 2ysqA15 GLU 69 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 2ysqA15 GLU 69 HG2 0.01 -0.04 0.17 -0.04 2.34 2.44 2ysqA15 GLU 69 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2ysqA15 ASP 70 H 0.01 0.12 0.22 -0.55 8.40 8.20 2ysqA15 ASP 70 HA 0.01 0.07 0.39 -0.75 4.63 4.35 2ysqA15 ASP 70 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 2ysqA15 ASP 70 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 2ysqA15 GLU 71 H 0.01 0.12 0.11 -0.55 8.60 8.30 2ysqA15 GLU 71 HA 0.01 0.21 0.58 -0.75 4.29 4.33 2ysqA15 GLU 71 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 2ysqA15 GLU 71 HB3 0.00 -0.04 0.20 -0.04 1.99 2.12 2ysqA15 GLU 71 HG2 0.00 0.16 0.19 -0.04 2.34 2.65 2ysqA15 GLU 71 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 2ysqA15 VAL 72 H 0.01 0.29 -0.83 -0.55 8.24 7.15 2ysqA15 VAL 72 HA 0.00 0.03 0.45 -0.75 4.13 3.86 2ysqA15 VAL 72 HB 0.00 -0.00 -0.00 -0.04 2.12 2.08 2ysqA15 VAL 72 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 2ysqA15 VAL 72 HG23 0.00 0.02 -0.05 -0.04 0.95 0.89 2ysqA15 GLU 73 H 0.00 0.11 0.14 -0.55 8.60 8.30 2ysqA15 GLU 73 HA 0.00 0.01 0.29 -0.75 4.29 3.84 2ysqA15 GLU 73 HB2 0.00 -0.05 -0.03 -0.04 2.09 1.97 2ysqA15 GLU 73 HB3 0.00 0.11 -0.02 -0.04 1.99 2.04 2ysqA15 GLU 73 HG2 0.00 0.00 0.11 -0.04 2.34 2.41 2ysqA15 GLU 73 HG3 0.00 -0.02 0.05 -0.04 2.34 2.34 2ysqA15 GLU 74 H 0.00 0.19 -0.64 -0.55 8.60 7.61 2ysqA15 GLU 74 HA 0.00 0.09 0.84 -0.75 4.29 4.47 2ysqA15 GLU 74 HB2 0.00 0.14 -0.16 -0.04 2.09 2.03 2ysqA15 GLU 74 HB3 0.00 -0.02 -0.12 -0.04 1.99 1.81 2ysqA15 GLU 74 HG2 0.00 0.00 -0.04 -0.04 2.34 2.26 2ysqA15 GLU 74 HG3 0.00 -0.05 -0.23 -0.04 2.34 2.02 2ysqA15 GLY 75 H 0.00 0.18 -0.08 -0.55 8.43 7.99 2ysqA15 GLY 75 HA2 0.00 0.09 0.44 -0.51 4.01 4.03 2ysqA15 GLY 75 HA3 0.00 0.07 0.37 -0.51 4.01 3.93 2ysqA15 SER 76 H 0.00 0.15 0.00 -0.55 8.46 8.07 2ysqA15 SER 76 HA 0.00 0.26 0.88 -0.75 4.49 4.88 2ysqA15 SER 76 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 2ysqA15 SER 76 HB3 0.00 0.00 0.14 -0.04 3.93 4.03 2ysqA15 GLY 77 H 0.00 0.11 -0.19 -0.55 8.43 7.80 2ysqA15 GLY 77 HA2 0.00 0.17 0.74 -0.51 4.01 4.40 2ysqA15 GLY 77 HA3 0.00 0.01 0.27 -0.51 4.01 3.78 2ysqA15 PRO 78 HA 0.00 0.06 0.42 -0.51 4.44 4.41 2ysqA15 PRO 78 HB2 0.00 0.05 -0.04 -0.04 2.28 2.26 2ysqA15 PRO 78 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2ysqA15 PRO 78 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2ysqA15 PRO 78 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2ysqA15 PRO 78 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 2ysqA15 PRO 78 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 2ysqA15 SER 79 H 0.00 0.21 0.18 -0.55 8.46 8.30 2ysqA15 SER 79 HA 0.00 0.14 0.78 -0.75 4.49 4.66 2ysqA15 SER 79 HB2 0.00 0.08 -0.19 -0.04 3.95 3.80 2ysqA15 SER 79 HB3 0.00 0.12 -0.09 -0.04 3.93 3.92 2ysqA15 SER 80 H 0.00 0.09 0.11 -0.55 8.46 8.12 2ysqA15 SER 80 HA 0.00 0.11 0.50 -0.75 4.49 4.35 2ysqA15 SER 80 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2ysqA15 SER 80 HB3 0.00 -0.09 0.13 -0.04 3.93 3.93 2ysqA15 GLY 81 H 0.00 0.02 -0.01 -0.55 8.43 7.89 2ysqA15 GLY 81 HA2 0.00 0.31 0.73 -0.51 4.01 4.54 2ysqA15 GLY 81 HA3 0.00 0.04 0.14 -0.51 4.01 3.68