============================================================================= 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 -11.101 -6.388 7.366 -99.200 -91.000 TRP6 17 1.020 -11.104 -6.586 9.717 -99.200 -91.000 HIS 19 0.900 -2.405 0.474 6.222 -99.200 -91.000 PHE 29 1.000 -4.887 0.132 2.225 -99.200 -91.000 TRP 45 1.040 3.796 -6.093 5.909 -99.200 -91.000 TRP6 45 1.020 3.207 -3.999 6.822 -99.200 -91.000 TRP 46 1.040 3.043 -8.738 -1.592 -99.200 -91.000 TRP6 46 1.020 0.851 -9.610 -1.643 -99.200 -91.000 TRP 47 1.040 5.322 0.730 -4.051 -99.200 -91.000 TRP6 47 1.020 6.266 2.063 -2.349 -99.200 -91.000 TRP 56 1.040 4.720 0.343 3.869 -99.200 -91.000 TRP6 56 1.020 6.603 1.689 4.326 -99.200 -91.000 PHE 57 1.000 -1.271 -2.885 -0.271 -99.200 -91.000 PHE 61 1.000 -4.173 -4.549 7.926 -99.200 -91.000 TRP 65 1.040 -9.003 -7.070 -7.589 -99.200 -91.000 TRP6 65 1.020 -10.019 -5.972 -9.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA17 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 2ysqA17 GLY 1 HA3 -0.00 -0.07 0.21 -0.51 4.01 3.63 2ysqA17 SER 2 H -0.00 0.06 0.11 -0.55 8.46 8.08 2ysqA17 SER 2 HA -0.00 0.19 0.84 -0.75 4.49 4.77 2ysqA17 SER 2 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 2ysqA17 SER 2 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 2ysqA17 SER 3 H -0.00 0.15 0.17 -0.55 8.46 8.23 2ysqA17 SER 3 HA -0.00 0.13 0.83 -0.75 4.49 4.69 2ysqA17 SER 3 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 2ysqA17 SER 3 HB3 -0.00 0.03 -0.03 -0.04 3.93 3.88 2ysqA17 GLY 4 H -0.00 0.10 -0.01 -0.55 8.43 7.96 2ysqA17 GLY 4 HA2 -0.00 0.15 0.64 -0.51 4.01 4.28 2ysqA17 GLY 4 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 2ysqA17 SER 5 H -0.01 0.21 0.09 -0.55 8.46 8.21 2ysqA17 SER 5 HA -0.00 -0.06 0.78 -0.75 4.49 4.45 2ysqA17 SER 5 HB2 -0.01 0.11 -0.02 -0.04 3.95 4.00 2ysqA17 SER 5 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 2ysqA17 SER 6 H -0.00 -0.21 0.24 -0.55 8.46 7.94 2ysqA17 SER 6 HA -0.01 0.16 0.51 -0.75 4.49 4.39 2ysqA17 SER 6 HB2 -0.00 0.19 0.08 -0.04 3.95 4.17 2ysqA17 SER 6 HB3 -0.00 -0.09 -0.01 -0.04 3.93 3.78 2ysqA17 GLY 7 H -0.01 0.14 0.16 -0.55 8.43 8.18 2ysqA17 GLY 7 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.79 2ysqA17 GLY 7 HA3 -0.02 0.25 0.90 -0.51 4.01 4.63 2ysqA17 ASP 8 H -0.03 0.14 0.20 -0.55 8.40 8.17 2ysqA17 ASP 8 HA -0.03 0.27 0.94 -0.75 4.63 5.06 2ysqA17 ASP 8 HB2 -0.03 0.02 0.11 -0.04 2.71 2.76 2ysqA17 ASP 8 HB3 -0.03 -0.11 0.18 -0.04 2.70 2.70 2ysqA17 SER 9 H -0.04 0.17 0.12 -0.55 8.46 8.17 2ysqA17 SER 9 HA -0.06 0.23 0.83 -0.75 4.49 4.73 2ysqA17 SER 9 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 2ysqA17 SER 9 HB3 -0.05 0.03 0.16 -0.04 3.93 4.03 2ysqA17 ILE 10 H -0.06 0.07 -0.32 -0.55 8.25 7.39 2ysqA17 ILE 10 HA -0.08 0.27 0.98 -0.75 4.18 4.60 2ysqA17 ILE 10 HB -0.06 -0.07 0.06 -0.04 1.89 1.78 2ysqA17 ILE 10 HG12 -0.04 -0.16 -0.08 -0.04 1.49 1.17 2ysqA17 ILE 10 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.14 2ysqA17 ILE 10 HG23 -0.07 0.02 -0.09 -0.04 0.93 0.76 2ysqA17 ILE 10 HD13 -0.03 0.11 -0.11 -0.04 0.88 0.81 2ysqA17 VAL 11 H -0.12 0.40 0.14 -0.55 8.24 8.10 2ysqA17 VAL 11 HA -0.12 0.16 0.86 -0.75 4.13 4.28 2ysqA17 VAL 11 HB -0.18 0.08 -0.18 -0.04 2.12 1.79 2ysqA17 VAL 11 HG13 -0.34 -0.01 -0.14 -0.04 0.97 0.43 2ysqA17 VAL 11 HG23 -0.11 -0.02 -0.03 -0.04 0.95 0.76 2ysqA17 SER 12 H -0.18 0.18 0.19 -0.55 8.46 8.09 2ysqA17 SER 12 HA -0.25 0.16 1.12 -0.75 4.49 4.77 2ysqA17 SER 12 HB2 -0.68 -0.03 0.13 -0.04 3.95 3.33 2ysqA17 SER 12 HB3 -1.35 0.06 -0.00 -0.04 3.93 2.60 2ysqA17 ALA 13 H -0.15 0.49 0.30 -0.55 8.40 8.49 2ysqA17 ALA 13 HA 0.28 0.17 0.85 -0.75 4.34 4.88 2ysqA17 ALA 13 HB3 0.21 -0.01 -0.24 -0.04 1.41 1.33 2ysqA17 GLU 14 H 0.31 0.84 0.15 -0.55 8.60 9.35 2ysqA17 GLU 14 HA 0.29 0.15 0.93 -0.75 4.29 4.90 2ysqA17 GLU 14 HB2 0.24 0.00 -0.07 -0.04 2.09 2.22 2ysqA17 GLU 14 HB3 0.12 0.06 0.11 -0.04 1.99 2.24 2ysqA17 GLU 14 HG2 0.06 -0.04 -0.39 -0.04 2.34 1.94 2ysqA17 GLU 14 HG3 0.12 0.03 -0.11 -0.04 2.34 2.34 2ysqA17 ALA 15 H 0.03 0.41 0.07 -0.55 8.40 8.37 2ysqA17 ALA 15 HA -0.02 0.05 0.44 -0.75 4.34 4.06 2ysqA17 ALA 15 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 2ysqA17 VAL 16 H 0.16 0.32 0.38 -0.55 8.24 8.55 2ysqA17 VAL 16 HA 0.13 0.11 0.69 -0.75 4.13 4.31 2ysqA17 VAL 16 HB 0.34 -0.02 0.04 -0.04 2.12 2.44 2ysqA17 VAL 16 HG13 0.10 0.02 -0.02 -0.04 0.97 1.03 2ysqA17 VAL 16 HG23 0.19 0.00 0.15 -0.04 0.95 1.26 2ysqA17 TRP 17 H 0.39 0.27 0.09 -0.55 7.97 8.18 2ysqA17 TRP 17 HA 0.02 0.13 0.98 -0.75 4.62 5.00 2ysqA17 TRP 17 HB2 -0.07 0.10 0.17 -0.04 3.23 3.39 2ysqA17 TRP 17 HB3 -0.07 0.04 -0.02 -0.04 3.23 3.15 2ysqA17 TRP 17 HD1 -0.03 -0.16 -0.49 -0.04 7.22 6.50 2ysqA17 TRP 17 HE1 -0.04 -0.01 -0.04 -0.04 10.20 10.06 2ysqA17 TRP 17 HE3 -0.15 0.01 -0.00 -0.04 7.59 7.41 2ysqA17 TRP 17 HZ2 -0.05 -0.01 -0.00 -0.04 7.44 7.34 2ysqA17 TRP 17 HZ3 -0.08 -0.02 0.01 -0.04 7.13 7.00 2ysqA17 TRP 17 HH2 -0.05 -0.02 0.00 -0.04 7.19 7.08 2ysqA17 ASP 18 H 0.04 0.14 0.09 -0.55 8.40 8.13 2ysqA17 ASP 18 HA 0.13 0.09 0.37 -0.75 4.63 4.47 2ysqA17 ASP 18 HB2 -0.02 0.02 -0.00 -0.04 2.71 2.67 2ysqA17 ASP 18 HB3 0.01 -0.15 0.20 -0.04 2.70 2.71 2ysqA17 HIS 19 H -0.29 0.40 0.22 -0.55 8.41 8.19 2ysqA17 HIS 19 HA 0.03 0.16 0.82 -0.75 4.63 4.88 2ysqA17 HIS 19 HB2 -0.24 0.05 0.07 -0.04 3.26 3.10 2ysqA17 HIS 19 HB3 -2.33 -0.07 0.22 -0.04 3.20 0.98 2ysqA17 HIS 19 HD2 -0.88 -0.02 0.02 -0.04 6.97 6.05 2ysqA17 HIS 19 HE1 -0.05 -0.10 -0.04 -0.04 7.75 7.52 2ysqA17 VAL 20 H -0.12 0.28 -0.07 -0.55 8.24 7.78 2ysqA17 VAL 20 HA -0.18 -0.03 0.31 -0.75 4.13 3.47 2ysqA17 VAL 20 HB -0.10 0.01 -0.07 -0.04 2.12 1.92 2ysqA17 VAL 20 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.86 2ysqA17 VAL 20 HG23 -0.08 -0.01 -0.01 -0.04 0.95 0.81 2ysqA17 THR 21 H -0.16 0.13 0.11 -0.55 8.28 7.80 2ysqA17 THR 21 HA -0.20 0.16 0.87 -0.75 4.39 4.48 2ysqA17 THR 21 HB -0.09 -0.19 -0.05 -0.04 4.32 3.95 2ysqA17 THR 21 HG23 -0.11 0.08 -0.48 -0.04 1.22 0.67 2ysqA17 MET 22 H -0.07 0.26 -0.03 -0.55 8.47 8.08 2ysqA17 MET 22 HA -0.03 0.22 0.81 -0.75 4.52 4.76 2ysqA17 MET 22 HB2 -0.03 0.01 -0.01 -0.04 2.15 2.08 2ysqA17 MET 22 HB3 -0.01 0.04 0.19 -0.04 2.03 2.20 2ysqA17 MET 22 HG2 -0.05 -0.06 -0.37 -0.04 2.63 2.11 2ysqA17 MET 22 HG3 -0.02 0.01 -0.06 -0.04 2.56 2.44 2ysqA17 MET 22 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2ysqA17 ALA 23 H -0.02 -0.00 -0.22 -0.55 8.40 7.61 2ysqA17 ALA 23 HA 0.02 0.27 0.96 -0.75 4.34 4.84 2ysqA17 ALA 23 HB3 0.06 -0.01 0.04 -0.04 1.41 1.47 2ysqA17 ASN 24 H -0.01 0.07 -0.00 -0.55 8.53 8.03 2ysqA17 ASN 24 HA -0.01 0.07 0.46 -0.75 4.76 4.52 2ysqA17 ASN 24 HB2 0.02 0.17 -0.29 -0.04 2.88 2.73 2ysqA17 ASN 24 HB3 0.02 -0.01 0.01 -0.04 2.79 2.77 2ysqA17 ASN 24 HD21 0.02 0.04 0.01 -0.04 7.03 7.07 2ysqA17 ASN 24 HD22 0.02 -0.01 0.01 -0.04 7.74 7.71 2ysqA17 ARG 25 H -0.03 0.18 0.08 -0.55 8.46 8.13 2ysqA17 ARG 25 HA -0.06 0.05 0.33 -0.75 4.34 3.91 2ysqA17 ARG 25 HB2 -0.04 0.00 -0.23 -0.04 1.90 1.59 2ysqA17 ARG 25 HB3 -0.05 0.05 0.25 -0.04 1.80 2.01 2ysqA17 ARG 25 HG2 -0.02 0.03 0.08 -0.04 1.67 1.71 2ysqA17 ARG 25 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 2ysqA17 ARG 25 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 2ysqA17 ARG 25 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2ysqA17 GLU 26 H -0.09 -0.15 -0.50 -0.55 8.60 7.31 2ysqA17 GLU 26 HA -0.38 0.15 0.64 -0.75 4.29 3.95 2ysqA17 GLU 26 HB2 -0.09 -0.19 0.01 -0.04 2.09 1.79 2ysqA17 GLU 26 HB3 -0.07 -0.03 -0.09 -0.04 1.99 1.76 2ysqA17 GLU 26 HG2 0.12 -0.03 0.00 -0.04 2.34 2.39 2ysqA17 GLU 26 HG3 -0.09 0.16 0.02 -0.04 2.34 2.39 2ysqA17 LEU 27 H -0.41 0.10 0.17 -0.55 8.37 7.69 2ysqA17 LEU 27 HA -0.10 0.01 0.33 -0.75 4.35 3.84 2ysqA17 LEU 27 HB2 -0.33 -0.17 0.05 -0.04 1.64 1.16 2ysqA17 LEU 27 HB3 0.05 0.14 0.05 -0.04 1.64 1.84 2ysqA17 LEU 27 HG -0.11 0.07 -0.38 -0.04 1.64 1.17 2ysqA17 LEU 27 HD13 0.22 0.01 -0.42 -0.04 0.93 0.70 2ysqA17 LEU 27 HD23 -0.12 0.03 -0.43 -0.04 0.89 0.32 2ysqA17 ALA 28 H -0.02 0.12 0.22 -0.55 8.40 8.18 2ysqA17 ALA 28 HA -0.21 0.34 0.86 -0.75 4.34 4.57 2ysqA17 ALA 28 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.30 2ysqA17 PHE 29 H -0.51 0.32 0.12 -0.55 8.34 7.71 2ysqA17 PHE 29 HA -0.02 0.07 0.50 -0.75 4.62 4.41 2ysqA17 PHE 29 HB2 -0.06 0.05 -0.10 -0.04 3.15 3.00 2ysqA17 PHE 29 HB3 -0.08 0.11 -0.18 -0.04 3.06 2.88 2ysqA17 PHE 29 HD2 -0.07 0.00 -0.52 -0.04 7.28 6.65 2ysqA17 PHE 29 HE2 -0.13 0.12 -0.13 -0.04 7.38 7.19 2ysqA17 PHE 29 HZ -0.50 0.00 -0.07 -0.04 7.32 6.71 2ysqA17 LYS 30 H 0.13 0.16 0.10 -0.55 8.42 8.25 2ysqA17 LYS 30 HA 0.06 0.11 0.85 -0.75 4.32 4.58 2ysqA17 LYS 30 HB2 0.02 0.06 0.03 -0.04 1.87 1.94 2ysqA17 LYS 30 HB3 0.02 0.01 -0.04 -0.04 1.79 1.73 2ysqA17 LYS 30 HG2 0.05 -0.07 -0.23 -0.04 1.46 1.17 2ysqA17 LYS 30 HG3 0.02 0.08 -0.10 -0.04 1.46 1.42 2ysqA17 LYS 30 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 2ysqA17 LYS 30 HD3 0.06 -0.08 0.06 -0.04 1.68 1.68 2ysqA17 LYS 30 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 2ysqA17 LYS 30 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 2ysqA17 ALA 31 H 0.05 0.08 0.06 -0.55 8.40 8.03 2ysqA17 ALA 31 HA 0.11 0.22 0.13 -0.75 4.34 4.04 2ysqA17 ALA 31 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2ysqA17 GLY 32 H 0.08 0.43 0.33 -0.55 8.43 8.72 2ysqA17 GLY 32 HA2 0.04 -0.01 0.33 -0.51 4.01 3.87 2ysqA17 GLY 32 HA3 0.03 0.15 0.84 -0.51 4.01 4.53 2ysqA17 ASP 33 H 0.07 0.57 0.08 -0.55 8.40 8.58 2ysqA17 ASP 33 HA 0.05 0.03 0.50 -0.75 4.63 4.46 2ysqA17 ASP 33 HB2 0.10 0.06 0.18 -0.04 2.71 3.01 2ysqA17 ASP 33 HB3 0.04 0.04 -0.06 -0.04 2.70 2.67 2ysqA17 VAL 34 H 0.05 0.11 0.23 -0.55 8.24 8.09 2ysqA17 VAL 34 HA 0.09 0.15 0.82 -0.75 4.13 4.44 2ysqA17 VAL 34 HB 0.06 -0.06 0.17 -0.04 2.12 2.25 2ysqA17 VAL 34 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 2ysqA17 VAL 34 HG23 0.31 0.02 0.04 -0.04 0.95 1.28 2ysqA17 ILE 35 H -0.08 0.43 0.27 -0.55 8.25 8.33 2ysqA17 ILE 35 HA -0.07 0.21 0.89 -0.75 4.18 4.45 2ysqA17 ILE 35 HB -0.21 -0.02 -0.09 -0.04 1.89 1.54 2ysqA17 ILE 35 HG12 -0.24 0.02 -0.30 -0.04 1.49 0.92 2ysqA17 ILE 35 HG13 -0.24 -0.03 -0.56 -0.04 1.21 0.33 2ysqA17 ILE 35 HG23 0.07 0.01 -0.25 -0.04 0.93 0.72 2ysqA17 ILE 35 HD13 -1.30 -0.01 -0.25 -0.04 0.88 -0.71 2ysqA17 LYS 36 H -0.02 0.47 0.18 -0.55 8.42 8.49 2ysqA17 LYS 36 HA -0.11 0.12 1.03 -0.75 4.32 4.61 2ysqA17 LYS 36 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.79 2ysqA17 LYS 36 HB3 -0.01 0.04 0.26 -0.04 1.79 2.05 2ysqA17 LYS 36 HG2 -0.04 0.10 -0.11 -0.04 1.46 1.37 2ysqA17 LYS 36 HG3 -0.12 -0.03 -0.04 -0.04 1.46 1.23 2ysqA17 LYS 36 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.50 2ysqA17 LYS 36 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 2ysqA17 LYS 36 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2ysqA17 LYS 36 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2ysqA17 VAL 37 H -0.01 0.27 0.26 -0.55 8.24 8.21 2ysqA17 VAL 37 HA 0.10 0.22 0.54 -0.75 4.13 4.22 2ysqA17 VAL 37 HB -0.09 0.12 0.03 -0.04 2.12 2.14 2ysqA17 VAL 37 HG13 -0.05 -0.04 -0.24 -0.04 0.97 0.60 2ysqA17 VAL 37 HG23 0.27 -0.03 -0.17 -0.04 0.95 0.99 2ysqA17 LEU 38 H 0.17 0.33 0.34 -0.55 8.37 8.67 2ysqA17 LEU 38 HA 0.03 0.23 1.01 -0.75 4.35 4.86 2ysqA17 LEU 38 HB2 0.24 -0.10 0.12 -0.04 1.64 1.87 2ysqA17 LEU 38 HB3 0.08 0.00 0.06 -0.04 1.64 1.74 2ysqA17 LEU 38 HG 0.41 0.11 -0.10 -0.04 1.64 2.01 2ysqA17 LEU 38 HD13 0.27 -0.02 -0.06 -0.04 0.93 1.08 2ysqA17 LEU 38 HD23 0.09 0.06 -0.24 -0.04 0.89 0.76 2ysqA17 ASP 39 H 0.19 -0.03 0.24 -0.55 8.40 8.25 2ysqA17 ASP 39 HA -0.01 0.28 0.90 -0.75 4.63 5.05 2ysqA17 ASP 39 HB2 0.23 -0.14 0.28 -0.04 2.71 3.04 2ysqA17 ASP 39 HB3 0.15 0.04 0.19 -0.04 2.70 3.05 2ysqA17 ALA 40 H -0.20 0.45 -0.16 -0.55 8.40 7.94 2ysqA17 ALA 40 HA -1.28 0.15 0.82 -0.75 4.34 3.28 2ysqA17 ALA 40 HB3 -1.05 0.01 -0.06 -0.04 1.41 0.27 2ysqA17 SER 41 H -0.03 0.21 -0.26 -0.55 8.46 7.83 2ysqA17 SER 41 HA -0.07 0.22 0.89 -0.75 4.49 4.78 2ysqA17 SER 41 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2ysqA17 SER 41 HB3 -0.01 0.04 0.06 -0.04 3.93 3.99 2ysqA17 ASN 42 H 0.06 0.20 -0.09 -0.55 8.53 8.16 2ysqA17 ASN 42 HA 0.17 0.03 0.27 -0.75 4.76 4.47 2ysqA17 ASN 42 HB2 0.07 0.14 0.17 -0.04 2.88 3.23 2ysqA17 ASN 42 HB3 0.08 -0.01 0.12 -0.04 2.79 2.93 2ysqA17 ASN 42 HD21 0.05 0.00 0.00 -0.04 7.03 7.05 2ysqA17 ASN 42 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2ysqA17 LYS 43 H 0.59 0.09 -0.18 -0.55 8.42 8.37 2ysqA17 LYS 43 HA 0.17 0.20 0.85 -0.75 4.32 4.79 2ysqA17 LYS 43 HB2 0.28 0.04 -0.29 -0.04 1.87 1.86 2ysqA17 LYS 43 HB3 0.56 0.05 -0.22 -0.04 1.79 2.13 2ysqA17 LYS 43 HG2 0.11 -0.26 0.12 -0.04 1.46 1.39 2ysqA17 LYS 43 HG3 0.11 0.08 0.04 -0.04 1.46 1.65 2ysqA17 LYS 43 HD2 0.27 0.25 0.05 -0.04 1.69 2.22 2ysqA17 LYS 43 HD3 0.09 -0.05 0.07 -0.04 1.68 1.75 2ysqA17 LYS 43 HE2 0.13 0.01 -0.05 -0.04 2.99 3.04 2ysqA17 LYS 43 HE3 0.13 -0.03 0.02 -0.04 2.99 3.07 2ysqA17 ASP 44 H 0.07 0.17 0.12 -0.55 8.40 8.21 2ysqA17 ASP 44 HA -0.13 0.12 0.51 -0.75 4.63 4.37 2ysqA17 ASP 44 HB2 0.21 -0.02 0.15 -0.04 2.71 3.01 2ysqA17 ASP 44 HB3 0.17 -0.00 0.07 -0.04 2.70 2.89 2ysqA17 TRP 45 H 0.15 0.11 0.05 -0.55 7.97 7.73 2ysqA17 TRP 45 HA -0.46 0.04 1.03 -0.75 4.62 4.47 2ysqA17 TRP 45 HB2 -0.22 -0.01 0.13 -0.04 3.23 3.09 2ysqA17 TRP 45 HB3 -0.24 0.07 -0.05 -0.04 3.23 2.98 2ysqA17 TRP 45 HD1 -0.19 -0.17 -0.29 -0.04 7.22 6.52 2ysqA17 TRP 45 HE1 -0.08 0.03 -0.04 -0.04 10.20 10.08 2ysqA17 TRP 45 HE3 -0.30 0.01 -0.14 -0.04 7.59 7.12 2ysqA17 TRP 45 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 2ysqA17 TRP 45 HZ3 0.36 0.02 -0.06 -0.04 7.13 7.41 2ysqA17 TRP 45 HH2 0.08 0.03 -0.01 -0.04 7.19 7.25 2ysqA17 TRP 46 H -0.43 0.22 0.23 -0.55 7.97 7.45 2ysqA17 TRP 46 HA 0.03 0.30 0.95 -0.75 4.62 5.15 2ysqA17 TRP 46 HB2 -0.31 -0.03 -0.06 -0.04 3.23 2.80 2ysqA17 TRP 46 HB3 -0.06 -0.08 -0.03 -0.04 3.23 3.03 2ysqA17 TRP 46 HD1 0.02 0.13 -0.16 -0.04 7.22 7.17 2ysqA17 TRP 46 HE1 0.02 -0.23 -0.00 -0.04 10.20 9.95 2ysqA17 TRP 46 HE3 -0.02 -0.02 -0.10 -0.04 7.59 7.40 2ysqA17 TRP 46 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.38 2ysqA17 TRP 46 HZ3 0.07 0.03 -0.06 -0.04 7.13 7.13 2ysqA17 TRP 46 HH2 0.03 0.00 -0.02 -0.04 7.19 7.16 2ysqA17 TRP 47 H 0.36 0.06 0.24 -0.55 7.97 8.08 2ysqA17 TRP 47 HA 0.10 0.11 0.92 -0.75 4.62 5.00 2ysqA17 TRP 47 HB2 0.12 0.04 0.07 -0.04 3.23 3.42 2ysqA17 TRP 47 HB3 0.06 -0.21 0.24 -0.04 3.23 3.28 2ysqA17 TRP 47 HD1 0.05 -0.07 -0.23 -0.04 7.22 6.93 2ysqA17 TRP 47 HE1 0.05 0.00 -0.06 -0.04 10.20 10.16 2ysqA17 TRP 47 HE3 0.32 -0.02 -0.07 -0.04 7.59 7.77 2ysqA17 TRP 47 HZ2 0.05 0.04 -0.07 -0.04 7.44 7.41 2ysqA17 TRP 47 HZ3 0.47 -0.00 -0.00 -0.04 7.13 7.56 2ysqA17 TRP 47 HH2 0.08 0.05 -0.01 -0.04 7.19 7.27 2ysqA17 GLY 48 H -0.52 0.37 0.49 -0.55 8.43 8.22 2ysqA17 GLY 48 HA2 0.10 0.05 0.54 -0.51 4.01 4.19 2ysqA17 GLY 48 HA3 0.21 -0.01 0.15 -0.51 4.01 3.85 2ysqA17 GLN 49 H 0.05 0.18 0.02 -0.55 8.47 8.17 2ysqA17 GLN 49 HA -0.00 0.09 1.00 -0.75 4.36 4.70 2ysqA17 GLN 49 HB2 0.23 -0.04 -0.10 -0.04 2.15 2.21 2ysqA17 GLN 49 HB3 0.09 0.13 0.20 -0.04 2.02 2.40 2ysqA17 GLN 49 HG2 0.07 -0.00 -0.26 -0.04 2.40 2.16 2ysqA17 GLN 49 HG3 0.14 0.03 0.02 -0.04 2.39 2.54 2ysqA17 GLN 49 HE21 0.12 0.05 -0.04 -0.04 6.97 7.06 2ysqA17 GLN 49 HE22 0.08 -0.04 -0.04 -0.04 7.69 7.66 2ysqA17 ILE 50 H 0.00 0.55 0.24 -0.55 8.25 8.49 2ysqA17 ILE 50 HA -0.00 0.14 0.99 -0.75 4.18 4.55 2ysqA17 ILE 50 HB 0.00 0.04 0.05 -0.04 1.89 1.94 2ysqA17 ILE 50 HG12 -0.03 0.09 -0.12 -0.04 1.49 1.39 2ysqA17 ILE 50 HG13 -0.02 -0.07 -0.37 -0.04 1.21 0.71 2ysqA17 ILE 50 HG23 0.01 -0.05 0.07 -0.04 0.93 0.92 2ysqA17 ILE 50 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 2ysqA17 ASP 51 H 0.00 0.13 0.16 -0.55 8.40 8.15 2ysqA17 ASP 51 HA 0.01 0.07 0.35 -0.75 4.63 4.31 2ysqA17 ASP 51 HB2 0.01 -0.15 0.17 -0.04 2.71 2.71 2ysqA17 ASP 51 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 2ysqA17 ASP 52 H 0.01 -0.09 -0.11 -0.55 8.40 7.66 2ysqA17 ASP 52 HA 0.02 0.22 0.87 -0.75 4.63 4.99 2ysqA17 ASP 52 HB2 0.01 -0.05 0.04 -0.04 2.71 2.67 2ysqA17 ASP 52 HB3 0.01 0.03 0.05 -0.04 2.70 2.74 2ysqA17 GLU 53 H 0.01 -0.15 -0.02 -0.55 8.60 7.90 2ysqA17 GLU 53 HA -0.00 0.12 0.54 -0.75 4.29 4.20 2ysqA17 GLU 53 HB2 0.01 -0.09 0.07 -0.04 2.09 2.04 2ysqA17 GLU 53 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 2ysqA17 GLU 53 HG2 -0.01 0.05 0.02 -0.04 2.34 2.37 2ysqA17 GLU 53 HG3 0.01 -0.07 0.02 -0.04 2.34 2.25 2ysqA17 GLU 54 H -0.04 0.23 0.19 -0.55 8.60 8.43 2ysqA17 GLU 54 HA -0.08 0.03 0.72 -0.75 4.29 4.20 2ysqA17 GLU 54 HB2 0.08 -0.01 0.02 -0.04 2.09 2.14 2ysqA17 GLU 54 HB3 0.21 -0.01 0.05 -0.04 1.99 2.20 2ysqA17 GLU 54 HG2 0.11 -0.09 0.12 -0.04 2.34 2.43 2ysqA17 GLU 54 HG3 0.05 0.21 -0.69 -0.04 2.34 1.88 2ysqA17 GLY 55 H -0.68 0.72 0.35 -0.55 8.43 8.27 2ysqA17 GLY 55 HA2 -1.37 0.03 0.39 -0.51 4.01 2.55 2ysqA17 GLY 55 HA3 -0.61 0.08 0.69 -0.51 4.01 3.66 2ysqA17 TRP 56 H -0.78 0.11 0.25 -0.55 7.97 7.01 2ysqA17 TRP 56 HA -0.43 -0.03 1.06 -0.75 4.62 4.47 2ysqA17 TRP 56 HB2 0.17 0.12 0.12 -0.04 3.23 3.60 2ysqA17 TRP 56 HB3 0.28 -0.02 0.08 -0.04 3.23 3.53 2ysqA17 TRP 56 HD1 0.26 0.04 -0.64 -0.04 7.22 6.84 2ysqA17 TRP 56 HE1 0.44 -0.00 -0.06 -0.04 10.20 10.53 2ysqA17 TRP 56 HE3 0.46 -0.00 0.03 -0.04 7.59 8.04 2ysqA17 TRP 56 HZ2 0.10 -0.01 -0.00 -0.04 7.44 7.48 2ysqA17 TRP 56 HZ3 0.18 0.02 0.02 -0.04 7.13 7.31 2ysqA17 TRP 56 HH2 0.08 0.02 0.00 -0.04 7.19 7.25 2ysqA17 PHE 57 H 0.03 0.52 0.28 -0.55 8.34 8.62 2ysqA17 PHE 57 HA -0.08 0.09 0.44 -0.75 4.62 4.32 2ysqA17 PHE 57 HB2 -0.15 0.06 0.02 -0.04 3.15 3.03 2ysqA17 PHE 57 HB3 -0.00 0.20 -0.27 -0.04 3.06 2.95 2ysqA17 PHE 57 HD2 -0.24 0.08 -0.72 -0.04 7.28 6.37 2ysqA17 PHE 57 HE2 -0.10 -0.05 -0.27 -0.04 7.38 6.92 2ysqA17 PHE 57 HZ 0.02 -0.01 -0.26 -0.04 7.32 7.03 2ysqA17 PRO 58 HA -1.72 0.04 0.55 -0.51 4.44 2.79 2ysqA17 PRO 58 HB2 -0.56 -0.04 0.02 -0.04 2.28 1.66 2ysqA17 PRO 58 HB3 -1.99 0.06 0.10 -0.04 2.02 0.15 2ysqA17 PRO 58 HG2 -1.19 0.02 0.12 -0.04 2.03 0.95 2ysqA17 PRO 58 HG3 -1.24 0.09 0.07 -0.04 2.03 0.91 2ysqA17 PRO 58 HD2 -0.80 0.18 0.20 -0.04 3.68 3.22 2ysqA17 PRO 58 HD3 -0.94 0.14 0.15 -0.04 3.65 2.96 2ysqA17 ALA 59 H -0.79 0.35 0.42 -0.55 8.40 7.83 2ysqA17 ALA 59 HA 0.02 0.06 0.42 -0.75 4.34 4.08 2ysqA17 ALA 59 HB3 -1.42 0.03 0.16 -0.04 1.41 0.15 2ysqA17 SER 60 H -0.29 0.07 -0.16 -0.55 8.46 7.54 2ysqA17 SER 60 HA -0.09 0.10 0.32 -0.75 4.49 4.06 2ysqA17 SER 60 HB2 -0.08 0.04 0.06 -0.04 3.95 3.93 2ysqA17 SER 60 HB3 -0.08 -0.01 0.09 -0.04 3.93 3.89 2ysqA17 PHE 61 H 0.16 0.25 -0.89 -0.55 8.34 7.30 2ysqA17 PHE 61 HA -0.11 0.10 0.66 -0.75 4.62 4.51 2ysqA17 PHE 61 HB2 -0.01 0.29 0.10 -0.04 3.15 3.48 2ysqA17 PHE 61 HB3 0.18 0.01 -0.02 -0.04 3.06 3.19 2ysqA17 PHE 61 HD2 0.05 -0.02 -0.17 -0.04 7.28 7.09 2ysqA17 PHE 61 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.37 2ysqA17 PHE 61 HZ 0.10 -0.01 -0.02 -0.04 7.32 7.35 2ysqA17 VAL 62 H 0.09 0.29 -0.03 -0.55 8.24 8.04 2ysqA17 VAL 62 HA 0.06 0.03 1.01 -0.75 4.13 4.48 2ysqA17 VAL 62 HB -0.04 -0.02 -0.40 -0.04 2.12 1.62 2ysqA17 VAL 62 HG13 -0.60 -0.02 -0.35 -0.04 0.97 -0.04 2ysqA17 VAL 62 HG23 0.23 -0.02 -0.13 -0.04 0.95 0.99 2ysqA17 ARG 63 H 0.10 0.43 0.28 -0.55 8.46 8.72 2ysqA17 ARG 63 HA 0.12 0.13 0.84 -0.75 4.34 4.67 2ysqA17 ARG 63 HB2 0.08 0.08 0.07 -0.04 1.90 2.08 2ysqA17 ARG 63 HB3 0.05 -0.00 0.05 -0.04 1.80 1.86 2ysqA17 ARG 63 HG2 0.09 0.01 0.19 -0.04 1.67 1.91 2ysqA17 ARG 63 HG3 0.09 -0.02 0.13 -0.04 1.67 1.83 2ysqA17 ARG 63 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.18 2ysqA17 ARG 63 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 2ysqA17 LEU 64 H 0.18 0.13 0.19 -0.55 8.37 8.31 2ysqA17 LEU 64 HA 0.24 0.08 0.45 -0.75 4.35 4.36 2ysqA17 LEU 64 HB2 0.15 0.05 0.14 -0.04 1.64 1.94 2ysqA17 LEU 64 HB3 0.14 -0.03 0.09 -0.04 1.64 1.81 2ysqA17 LEU 64 HG 0.13 0.02 0.02 -0.04 1.64 1.77 2ysqA17 LEU 64 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2ysqA17 LEU 64 HD23 0.40 -0.02 -0.01 -0.04 0.89 1.22 2ysqA17 TRP 65 H 0.33 0.32 0.26 -0.55 7.97 8.33 2ysqA17 TRP 65 HA 0.02 0.15 0.59 -0.75 4.62 4.63 2ysqA17 TRP 65 HB2 0.01 0.05 0.19 -0.04 3.23 3.44 2ysqA17 TRP 65 HB3 0.01 -0.02 0.23 -0.04 3.23 3.40 2ysqA17 TRP 65 HD1 0.02 -0.02 -0.32 -0.04 7.22 6.85 2ysqA17 TRP 65 HE1 -0.00 0.01 -0.44 -0.04 10.20 9.73 2ysqA17 TRP 65 HE3 0.00 -0.00 0.02 -0.04 7.59 7.58 2ysqA17 TRP 65 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.34 2ysqA17 TRP 65 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.08 2ysqA17 TRP 65 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2ysqA17 VAL 66 H 0.15 0.21 -0.83 -0.55 8.24 7.22 2ysqA17 VAL 66 HA 0.07 0.12 0.69 -0.75 4.13 4.26 2ysqA17 VAL 66 HB 0.09 0.02 -0.18 -0.04 2.12 2.01 2ysqA17 VAL 66 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.83 2ysqA17 VAL 66 HG23 0.04 0.05 0.02 -0.04 0.95 1.02 2ysqA17 ASN 67 H 0.03 0.10 0.07 -0.55 8.53 8.19 2ysqA17 ASN 67 HA 0.03 0.14 0.60 -0.75 4.76 4.77 2ysqA17 ASN 67 HB2 0.01 0.06 0.04 -0.04 2.88 2.95 2ysqA17 ASN 67 HB3 0.01 -0.08 0.15 -0.04 2.79 2.83 2ysqA17 ASN 67 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 2ysqA17 ASN 67 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 2ysqA17 GLN 68 H 0.02 0.07 0.11 -0.55 8.47 8.12 2ysqA17 GLN 68 HA 0.03 -0.00 0.35 -0.75 4.36 3.99 2ysqA17 GLN 68 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 2ysqA17 GLN 68 HB3 0.02 0.10 -0.00 -0.04 2.02 2.09 2ysqA17 GLN 68 HG2 0.02 -0.05 0.11 -0.04 2.40 2.44 2ysqA17 GLN 68 HG3 0.01 0.01 0.04 -0.04 2.39 2.42 2ysqA17 GLN 68 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 2ysqA17 GLN 68 HE22 0.03 0.01 0.01 -0.04 7.69 7.69 2ysqA17 GLU 69 H 0.03 0.04 0.17 -0.55 8.60 8.29 2ysqA17 GLU 69 HA 0.02 0.07 0.52 -0.75 4.29 4.15 2ysqA17 GLU 69 HB2 0.03 0.00 0.10 -0.04 2.09 2.18 2ysqA17 GLU 69 HB3 0.02 -0.06 0.10 -0.04 1.99 2.02 2ysqA17 GLU 69 HG2 0.02 -0.07 -0.04 -0.04 2.34 2.21 2ysqA17 GLU 69 HG3 0.02 0.35 -0.20 -0.04 2.34 2.47 2ysqA17 ASP 70 H 0.01 0.10 0.12 -0.55 8.40 8.09 2ysqA17 ASP 70 HA 0.01 0.13 0.66 -0.75 4.63 4.68 2ysqA17 ASP 70 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 2ysqA17 ASP 70 HB3 0.01 -0.01 0.11 -0.04 2.70 2.76 2ysqA17 GLU 71 H 0.01 0.06 0.11 -0.55 8.60 8.23 2ysqA17 GLU 71 HA 0.01 -0.06 0.36 -0.75 4.29 3.85 2ysqA17 GLU 71 HB2 0.01 -0.04 0.16 -0.04 2.09 2.17 2ysqA17 GLU 71 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 2ysqA17 GLU 71 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 2ysqA17 GLU 71 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 2ysqA17 VAL 72 H 0.01 -0.01 0.17 -0.55 8.24 7.86 2ysqA17 VAL 72 HA 0.01 0.05 0.37 -0.75 4.13 3.80 2ysqA17 VAL 72 HB 0.01 -0.00 0.03 -0.04 2.12 2.12 2ysqA17 VAL 72 HG13 0.01 0.01 0.08 -0.04 0.97 1.02 2ysqA17 VAL 72 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.84 2ysqA17 GLU 73 H 0.01 0.17 0.15 -0.55 8.60 8.38 2ysqA17 GLU 73 HA 0.00 0.03 0.65 -0.75 4.29 4.22 2ysqA17 GLU 73 HB2 0.01 0.18 -0.25 -0.04 2.09 1.99 2ysqA17 GLU 73 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 2ysqA17 GLU 73 HG2 0.00 0.12 0.04 -0.04 2.34 2.46 2ysqA17 GLU 73 HG3 0.00 -0.00 0.13 -0.04 2.34 2.43 2ysqA17 GLU 74 H 0.00 0.10 0.14 -0.55 8.60 8.30 2ysqA17 GLU 74 HA 0.00 0.16 0.73 -0.75 4.29 4.42 2ysqA17 GLU 74 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 2ysqA17 GLU 74 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 2ysqA17 GLU 74 HG2 0.00 -0.08 -0.05 -0.04 2.34 2.17 2ysqA17 GLU 74 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2ysqA17 GLY 75 H -0.00 0.26 0.26 -0.55 8.43 8.41 2ysqA17 GLY 75 HA2 0.00 0.06 0.42 -0.51 4.01 3.98 2ysqA17 GLY 75 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 2ysqA17 SER 76 H -0.00 0.30 0.24 -0.55 8.46 8.45 2ysqA17 SER 76 HA -0.00 0.01 0.56 -0.75 4.49 4.30 2ysqA17 SER 76 HB2 -0.00 -0.10 0.05 -0.04 3.95 3.85 2ysqA17 SER 76 HB3 -0.00 0.31 0.13 -0.04 3.93 4.32 2ysqA17 GLY 77 H -0.00 0.06 0.21 -0.55 8.43 8.15 2ysqA17 GLY 77 HA2 -0.00 0.15 0.61 -0.51 4.01 4.26 2ysqA17 GLY 77 HA3 -0.00 0.08 0.33 -0.51 4.01 3.90 2ysqA17 PRO 78 HA -0.00 0.05 0.40 -0.51 4.44 4.37 2ysqA17 PRO 78 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.33 2ysqA17 PRO 78 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 2ysqA17 PRO 78 HG2 -0.00 0.06 -0.03 -0.04 2.03 2.02 2ysqA17 PRO 78 HG3 -0.00 0.06 0.05 -0.04 2.03 2.10 2ysqA17 PRO 78 HD2 -0.00 0.13 0.20 -0.04 3.68 3.98 2ysqA17 PRO 78 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 2ysqA17 SER 79 H -0.00 0.13 0.13 -0.55 8.46 8.17 2ysqA17 SER 79 HA -0.00 -0.00 0.31 -0.75 4.49 4.04 2ysqA17 SER 79 HB2 -0.00 0.18 -0.37 -0.04 3.95 3.72 2ysqA17 SER 79 HB3 -0.00 0.02 0.19 -0.04 3.93 4.10 2ysqA17 SER 80 H -0.00 0.03 -0.09 -0.55 8.46 7.84 2ysqA17 SER 80 HA -0.01 0.11 0.25 -0.75 4.49 4.09 2ysqA17 SER 80 HB2 -0.00 0.02 0.09 -0.04 3.95 4.01 2ysqA17 SER 80 HB3 -0.01 -0.12 0.08 -0.04 3.93 3.85 2ysqA17 GLY 81 H -0.00 -0.03 -0.29 -0.55 8.43 7.56 2ysqA17 GLY 81 HA2 -0.01 0.06 0.07 -0.51 4.01 3.62 2ysqA17 GLY 81 HA3 -0.01 0.27 0.70 -0.51 4.01 4.47