============================================================================= 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 -13.131 -5.554 6.770 -99.200 -91.000 TRP6 17 1.020 -15.192 -4.683 7.516 -99.200 -91.000 HIS 19 0.900 -3.166 -0.639 6.828 -99.200 -91.000 PHE 29 1.000 -5.103 0.188 2.350 -99.200 -91.000 TRP 45 1.040 7.300 -5.349 5.059 -99.200 -91.000 TRP6 45 1.020 5.564 -3.875 5.674 -99.200 -91.000 TRP 46 1.040 2.544 -8.839 -1.598 -99.200 -91.000 TRP6 46 1.020 0.612 -9.635 -2.694 -99.200 -91.000 TRP 47 1.040 5.290 0.307 -3.867 -99.200 -91.000 TRP6 47 1.020 6.148 1.716 -2.180 -99.200 -91.000 TRP 56 1.040 5.433 1.175 2.799 -99.200 -91.000 TRP6 56 1.020 7.775 1.189 2.513 -99.200 -91.000 PHE 57 1.000 -1.704 -3.324 -0.827 -99.200 -91.000 PHE 61 1.000 -6.146 -5.674 8.335 -99.200 -91.000 TRP 65 1.040 -9.981 -7.885 -8.033 -99.200 -91.000 TRP6 65 1.020 -8.954 -6.224 -9.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA11 GLY 1 HA2 -0.00 -0.06 0.13 -0.51 4.01 3.57 2ysqA11 GLY 1 HA3 -0.00 -0.07 0.20 -0.51 4.01 3.63 2ysqA11 SER 2 H -0.00 0.09 0.08 -0.55 8.46 8.08 2ysqA11 SER 2 HA -0.00 -0.04 0.30 -0.75 4.49 3.99 2ysqA11 SER 2 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 2ysqA11 SER 2 HB3 -0.00 -0.05 -0.00 -0.04 3.93 3.84 2ysqA11 SER 3 H -0.00 -0.09 -0.39 -0.55 8.46 7.44 2ysqA11 SER 3 HA 0.00 0.22 0.54 -0.75 4.49 4.50 2ysqA11 SER 3 HB2 -0.00 0.02 -0.10 -0.04 3.95 3.83 2ysqA11 SER 3 HB3 -0.00 0.10 -0.04 -0.04 3.93 3.95 2ysqA11 GLY 4 H -0.00 -0.05 -0.01 -0.55 8.43 7.82 2ysqA11 GLY 4 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 2ysqA11 GLY 4 HA3 0.00 0.12 0.36 -0.51 4.01 3.98 2ysqA11 SER 5 H -0.00 0.05 0.09 -0.55 8.46 8.06 2ysqA11 SER 5 HA 0.00 0.27 0.89 -0.75 4.49 4.90 2ysqA11 SER 5 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 2ysqA11 SER 5 HB3 -0.00 0.01 -0.18 -0.04 3.93 3.72 2ysqA11 SER 6 H 0.00 0.23 0.16 -0.55 8.46 8.30 2ysqA11 SER 6 HA -0.00 0.13 0.94 -0.75 4.49 4.80 2ysqA11 SER 6 HB2 0.00 -0.01 0.07 -0.04 3.95 3.98 2ysqA11 SER 6 HB3 0.00 0.09 -0.03 -0.04 3.93 3.95 2ysqA11 GLY 7 H -0.00 0.12 0.06 -0.55 8.43 8.06 2ysqA11 GLY 7 HA2 -0.00 0.18 0.79 -0.51 4.01 4.47 2ysqA11 GLY 7 HA3 -0.01 -0.08 0.40 -0.51 4.01 3.82 2ysqA11 ASP 8 H -0.01 0.04 0.14 -0.55 8.40 8.01 2ysqA11 ASP 8 HA -0.01 0.09 0.45 -0.75 4.63 4.40 2ysqA11 ASP 8 HB2 -0.02 -0.03 0.13 -0.04 2.71 2.74 2ysqA11 ASP 8 HB3 -0.03 0.00 0.06 -0.04 2.70 2.69 2ysqA11 SER 9 H -0.03 0.11 0.18 -0.55 8.46 8.17 2ysqA11 SER 9 HA -0.01 0.19 0.90 -0.75 4.49 4.83 2ysqA11 SER 9 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.92 2ysqA11 SER 9 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.83 2ysqA11 ILE 10 H -0.01 0.15 0.15 -0.55 8.25 7.99 2ysqA11 ILE 10 HA -0.06 0.22 0.90 -0.75 4.18 4.49 2ysqA11 ILE 10 HB 0.01 -0.05 0.10 -0.04 1.89 1.90 2ysqA11 ILE 10 HG12 -0.02 0.13 -0.01 -0.04 1.49 1.55 2ysqA11 ILE 10 HG13 -0.02 -0.09 -0.21 -0.04 1.21 0.85 2ysqA11 ILE 10 HG23 -0.01 0.07 -0.10 -0.04 0.93 0.85 2ysqA11 ILE 10 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 2ysqA11 VAL 11 H -0.12 0.27 0.17 -0.55 8.24 8.01 2ysqA11 VAL 11 HA -0.02 0.18 0.95 -0.75 4.13 4.49 2ysqA11 VAL 11 HB -0.12 0.03 -0.11 -0.04 2.12 1.88 2ysqA11 VAL 11 HG13 -0.40 -0.01 -0.09 -0.04 0.97 0.42 2ysqA11 VAL 11 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 2ysqA11 SER 12 H -0.08 0.19 0.17 -0.55 8.46 8.20 2ysqA11 SER 12 HA -0.24 0.19 1.11 -0.75 4.49 4.78 2ysqA11 SER 12 HB2 -0.14 -0.02 0.13 -0.04 3.95 3.88 2ysqA11 SER 12 HB3 -0.97 0.04 -0.01 -0.04 3.93 2.94 2ysqA11 ALA 13 H -0.34 0.39 0.24 -0.55 8.40 8.14 2ysqA11 ALA 13 HA -0.72 0.18 0.93 -0.75 4.34 3.98 2ysqA11 ALA 13 HB3 -0.04 -0.01 -0.29 -0.04 1.41 1.03 2ysqA11 GLU 14 H -0.35 0.61 0.20 -0.55 8.60 8.52 2ysqA11 GLU 14 HA -0.18 0.05 0.86 -0.75 4.29 4.27 2ysqA11 GLU 14 HB2 0.22 -0.02 -0.01 -0.04 2.09 2.23 2ysqA11 GLU 14 HB3 0.06 0.04 0.04 -0.04 1.99 2.08 2ysqA11 GLU 14 HG2 -0.02 0.03 -0.23 -0.04 2.34 2.07 2ysqA11 GLU 14 HG3 0.10 0.01 -0.09 -0.04 2.34 2.32 2ysqA11 ALA 15 H -0.16 0.35 -0.01 -0.55 8.40 8.04 2ysqA11 ALA 15 HA -0.11 0.12 0.48 -0.75 4.34 4.07 2ysqA11 ALA 15 HB3 0.02 0.07 -0.01 -0.04 1.41 1.45 2ysqA11 VAL 16 H 0.04 0.32 0.14 -0.55 8.24 8.19 2ysqA11 VAL 16 HA -0.19 0.14 0.56 -0.75 4.13 3.89 2ysqA11 VAL 16 HB 0.10 0.00 -0.05 -0.04 2.12 2.13 2ysqA11 VAL 16 HG13 -0.12 0.00 -0.06 -0.04 0.97 0.76 2ysqA11 VAL 16 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2ysqA11 TRP 17 H 0.21 0.23 0.03 -0.55 7.97 7.89 2ysqA11 TRP 17 HA 0.03 0.13 0.74 -0.75 4.62 4.76 2ysqA11 TRP 17 HB2 -0.13 -0.00 -0.05 -0.04 3.23 3.01 2ysqA11 TRP 17 HB3 -0.00 0.04 -0.01 -0.04 3.23 3.21 2ysqA11 TRP 17 HD1 -0.20 -0.05 -0.23 -0.04 7.22 6.70 2ysqA11 TRP 17 HE1 -0.08 -0.01 -0.06 -0.04 10.20 10.01 2ysqA11 TRP 17 HE3 -0.00 -0.08 0.09 -0.04 7.59 7.57 2ysqA11 TRP 17 HZ2 -0.03 -0.01 -0.00 -0.04 7.44 7.36 2ysqA11 TRP 17 HZ3 -0.00 -0.02 0.04 -0.04 7.13 7.11 2ysqA11 TRP 17 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.14 2ysqA11 ASP 18 H 0.30 0.14 0.14 -0.55 8.40 8.43 2ysqA11 ASP 18 HA 0.13 0.00 0.37 -0.75 4.63 4.38 2ysqA11 ASP 18 HB2 0.06 0.08 0.09 -0.04 2.71 2.90 2ysqA11 ASP 18 HB3 0.10 -0.15 0.25 -0.04 2.70 2.85 2ysqA11 HIS 19 H -0.14 0.20 0.17 -0.55 8.41 8.09 2ysqA11 HIS 19 HA 0.04 0.12 0.78 -0.75 4.63 4.82 2ysqA11 HIS 19 HB2 0.14 0.04 0.16 -0.04 3.26 3.56 2ysqA11 HIS 19 HB3 -1.27 -0.04 0.27 -0.04 3.20 2.11 2ysqA11 HIS 19 HD2 -0.32 -0.02 0.04 -0.04 6.97 6.63 2ysqA11 HIS 19 HE1 0.11 -0.06 0.08 -0.04 7.75 7.84 2ysqA11 VAL 20 H -0.08 0.28 -0.08 -0.55 8.24 7.80 2ysqA11 VAL 20 HA -0.18 -0.01 0.35 -0.75 4.13 3.53 2ysqA11 VAL 20 HB -0.09 0.02 0.03 -0.04 2.12 2.04 2ysqA11 VAL 20 HG13 -0.03 0.01 0.02 -0.04 0.97 0.93 2ysqA11 VAL 20 HG23 -0.08 -0.00 -0.02 -0.04 0.95 0.81 2ysqA11 THR 21 H -0.15 0.17 0.22 -0.55 8.28 7.97 2ysqA11 THR 21 HA -0.18 0.16 0.80 -0.75 4.39 4.42 2ysqA11 THR 21 HB -0.04 -0.09 0.02 -0.04 4.32 4.17 2ysqA11 THR 21 HG23 -0.34 0.06 -0.27 -0.04 1.22 0.63 2ysqA11 MET 22 H -0.03 0.18 0.04 -0.55 8.47 8.11 2ysqA11 MET 22 HA -0.01 0.23 0.90 -0.75 4.52 4.88 2ysqA11 MET 22 HB2 -0.02 -0.00 -0.02 -0.04 2.15 2.06 2ysqA11 MET 22 HB3 -0.00 -0.00 0.19 -0.04 2.03 2.18 2ysqA11 MET 22 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.63 2ysqA11 MET 22 HG3 -0.00 -0.00 0.09 -0.04 2.56 2.60 2ysqA11 MET 22 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 2ysqA11 ALA 23 H 0.01 0.31 -0.25 -0.55 8.40 7.93 2ysqA11 ALA 23 HA 0.04 0.08 0.45 -0.75 4.34 4.15 2ysqA11 ALA 23 HB3 0.07 0.04 -0.05 -0.04 1.41 1.42 2ysqA11 ASN 24 H 0.05 0.12 0.14 -0.55 8.53 8.29 2ysqA11 ASN 24 HA 0.03 0.17 0.53 -0.75 4.76 4.74 2ysqA11 ASN 24 HB2 0.04 -0.11 0.20 -0.04 2.88 2.97 2ysqA11 ASN 24 HB3 0.02 0.08 0.06 -0.04 2.79 2.91 2ysqA11 ASN 24 HD21 0.02 0.05 0.03 -0.04 7.03 7.08 2ysqA11 ASN 24 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2ysqA11 ARG 25 H 0.09 0.02 0.08 -0.55 8.46 8.10 2ysqA11 ARG 25 HA 0.02 0.08 0.36 -0.75 4.34 4.04 2ysqA11 ARG 25 HB2 0.36 0.03 0.04 -0.04 1.90 2.29 2ysqA11 ARG 25 HB3 0.16 -0.00 0.14 -0.04 1.80 2.05 2ysqA11 ARG 25 HG2 0.18 -0.16 -0.01 -0.04 1.67 1.64 2ysqA11 ARG 25 HG3 0.42 0.07 -0.15 -0.04 1.67 1.96 2ysqA11 ARG 25 HD2 0.16 0.01 -0.02 -0.04 3.22 3.33 2ysqA11 ARG 25 HD3 0.32 0.03 -0.02 -0.04 3.22 3.51 2ysqA11 GLU 26 H 0.20 -0.14 -0.71 -0.55 8.60 7.41 2ysqA11 GLU 26 HA 0.57 0.01 0.45 -0.75 4.29 4.57 2ysqA11 GLU 26 HB2 0.15 -0.02 -0.09 -0.04 2.09 2.09 2ysqA11 GLU 26 HB3 0.19 0.08 -0.10 -0.04 1.99 2.12 2ysqA11 GLU 26 HG2 0.28 0.06 0.03 -0.04 2.34 2.67 2ysqA11 GLU 26 HG3 0.22 -0.08 -0.05 -0.04 2.34 2.39 2ysqA11 LEU 27 H 0.39 0.31 0.23 -0.55 8.37 8.75 2ysqA11 LEU 27 HA 0.10 0.15 0.69 -0.75 4.35 4.54 2ysqA11 LEU 27 HB2 0.07 -0.16 -0.08 -0.04 1.64 1.42 2ysqA11 LEU 27 HB3 0.49 0.01 -0.08 -0.04 1.64 2.02 2ysqA11 LEU 27 HG 0.25 0.06 -0.36 -0.04 1.64 1.54 2ysqA11 LEU 27 HD13 -0.10 0.02 -0.31 -0.04 0.93 0.49 2ysqA11 LEU 27 HD23 0.10 -0.00 -0.35 -0.04 0.89 0.59 2ysqA11 ALA 28 H 0.10 0.23 0.12 -0.55 8.40 8.30 2ysqA11 ALA 28 HA -0.13 0.22 0.74 -0.75 4.34 4.42 2ysqA11 ALA 28 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 2ysqA11 PHE 29 H -0.55 0.34 0.16 -0.55 8.34 7.73 2ysqA11 PHE 29 HA 0.02 0.15 0.71 -0.75 4.62 4.75 2ysqA11 PHE 29 HB2 -0.01 0.03 0.04 -0.04 3.15 3.17 2ysqA11 PHE 29 HB3 0.00 0.04 -0.21 -0.04 3.06 2.86 2ysqA11 PHE 29 HD2 0.06 -0.03 -0.43 -0.04 7.28 6.84 2ysqA11 PHE 29 HE2 0.21 0.06 0.03 -0.04 7.38 7.64 2ysqA11 PHE 29 HZ 0.01 -0.01 0.05 -0.04 7.32 7.33 2ysqA11 LYS 30 H 0.20 0.17 0.13 -0.55 8.42 8.36 2ysqA11 LYS 30 HA 0.08 0.12 0.93 -0.75 4.32 4.70 2ysqA11 LYS 30 HB2 0.05 0.04 0.05 -0.04 1.87 1.96 2ysqA11 LYS 30 HB3 0.05 0.04 -0.07 -0.04 1.79 1.78 2ysqA11 LYS 30 HG2 0.08 -0.08 0.04 -0.04 1.46 1.46 2ysqA11 LYS 30 HG3 0.05 0.08 -0.24 -0.04 1.46 1.30 2ysqA11 LYS 30 HD2 0.03 0.04 -0.05 -0.04 1.69 1.67 2ysqA11 LYS 30 HD3 0.04 0.00 -0.06 -0.04 1.68 1.62 2ysqA11 LYS 30 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 2ysqA11 LYS 30 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 2ysqA11 ALA 31 H 0.08 0.09 0.07 -0.55 8.40 8.10 2ysqA11 ALA 31 HA 0.03 0.05 -0.05 -0.75 4.34 3.61 2ysqA11 ALA 31 HB3 -0.13 0.01 0.06 -0.04 1.41 1.32 2ysqA11 GLY 32 H -0.01 0.28 0.14 -0.55 8.43 8.29 2ysqA11 GLY 32 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 2ysqA11 GLY 32 HA3 -0.02 0.17 0.83 -0.51 4.01 4.47 2ysqA11 ASP 33 H 0.04 0.42 -0.05 -0.55 8.40 8.26 2ysqA11 ASP 33 HA 0.01 0.05 0.57 -0.75 4.63 4.51 2ysqA11 ASP 33 HB2 0.09 -0.00 0.21 -0.04 2.71 2.96 2ysqA11 ASP 33 HB3 0.02 0.07 0.01 -0.04 2.70 2.75 2ysqA11 VAL 34 H 0.01 0.13 0.26 -0.55 8.24 8.10 2ysqA11 VAL 34 HA -0.14 0.03 0.77 -0.75 4.13 4.04 2ysqA11 VAL 34 HB 0.14 0.03 0.08 -0.04 2.12 2.33 2ysqA11 VAL 34 HG13 0.10 -0.02 0.01 -0.04 0.97 1.02 2ysqA11 VAL 34 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.83 2ysqA11 ILE 35 H -0.25 0.56 0.33 -0.55 8.25 8.33 2ysqA11 ILE 35 HA -0.09 0.21 0.91 -0.75 4.18 4.46 2ysqA11 ILE 35 HB -0.31 -0.00 -0.07 -0.04 1.89 1.48 2ysqA11 ILE 35 HG12 -0.33 -0.00 -0.30 -0.04 1.49 0.82 2ysqA11 ILE 35 HG13 -0.45 -0.03 -0.56 -0.04 1.21 0.13 2ysqA11 ILE 35 HG23 0.10 -0.01 -0.29 -0.04 0.93 0.69 2ysqA11 ILE 35 HD13 -1.56 -0.00 -0.19 -0.04 0.88 -0.91 2ysqA11 LYS 36 H 0.00 0.77 0.28 -0.55 8.42 8.91 2ysqA11 LYS 36 HA -0.02 0.13 0.97 -0.75 4.32 4.66 2ysqA11 LYS 36 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 2ysqA11 LYS 36 HB3 0.03 -0.01 0.18 -0.04 1.79 1.94 2ysqA11 LYS 36 HG2 0.02 0.12 -0.15 -0.04 1.46 1.40 2ysqA11 LYS 36 HG3 0.04 -0.03 -0.03 -0.04 1.46 1.39 2ysqA11 LYS 36 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 2ysqA11 LYS 36 HD3 0.03 -0.02 -0.09 -0.04 1.68 1.57 2ysqA11 LYS 36 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 2ysqA11 LYS 36 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 2ysqA11 VAL 37 H -0.01 0.35 0.27 -0.55 8.24 8.30 2ysqA11 VAL 37 HA 0.01 0.19 0.64 -0.75 4.13 4.22 2ysqA11 VAL 37 HB -0.20 0.10 0.21 -0.04 2.12 2.19 2ysqA11 VAL 37 HG13 -0.45 -0.05 -0.17 -0.04 0.97 0.26 2ysqA11 VAL 37 HG23 0.10 -0.04 -0.11 -0.04 0.95 0.85 2ysqA11 LEU 38 H 0.13 0.34 0.22 -0.55 8.37 8.52 2ysqA11 LEU 38 HA 0.02 0.18 0.77 -0.75 4.35 4.56 2ysqA11 LEU 38 HB2 0.21 -0.11 0.15 -0.04 1.64 1.85 2ysqA11 LEU 38 HB3 0.05 0.00 0.02 -0.04 1.64 1.67 2ysqA11 LEU 38 HG 0.35 0.04 -0.05 -0.04 1.64 1.94 2ysqA11 LEU 38 HD13 0.25 -0.00 -0.04 -0.04 0.93 1.10 2ysqA11 LEU 38 HD23 0.08 0.00 -0.21 -0.04 0.89 0.72 2ysqA11 ASP 39 H 0.08 0.14 0.12 -0.55 8.40 8.19 2ysqA11 ASP 39 HA -0.10 0.24 0.93 -0.75 4.63 4.95 2ysqA11 ASP 39 HB2 -0.08 0.08 -0.04 -0.04 2.71 2.63 2ysqA11 ASP 39 HB3 -0.08 -0.02 0.21 -0.04 2.70 2.77 2ysqA11 ALA 40 H -0.28 0.29 -0.05 -0.55 8.40 7.82 2ysqA11 ALA 40 HA -0.41 0.10 0.80 -0.75 4.34 4.07 2ysqA11 ALA 40 HB3 -1.55 0.03 0.07 -0.04 1.41 -0.07 2ysqA11 SER 41 H -0.01 0.19 -0.51 -0.55 8.46 7.57 2ysqA11 SER 41 HA 0.04 0.07 0.35 -0.75 4.49 4.19 2ysqA11 SER 41 HB2 0.05 -0.01 0.13 -0.04 3.95 4.08 2ysqA11 SER 41 HB3 0.06 0.01 -0.02 -0.04 3.93 3.94 2ysqA11 ASN 42 H 0.19 0.07 0.04 -0.55 8.53 8.29 2ysqA11 ASN 42 HA 0.16 0.01 0.43 -0.75 4.76 4.61 2ysqA11 ASN 42 HB2 0.27 0.04 0.19 -0.04 2.88 3.34 2ysqA11 ASN 42 HB3 0.39 0.14 0.20 -0.04 2.79 3.48 2ysqA11 ASN 42 HD21 0.21 0.05 0.06 -0.04 7.03 7.32 2ysqA11 ASN 42 HD22 0.19 0.04 0.04 -0.04 7.74 7.98 2ysqA11 LYS 43 H 0.12 0.11 0.19 -0.55 8.42 8.28 2ysqA11 LYS 43 HA 0.19 0.22 0.41 -0.75 4.32 4.38 2ysqA11 LYS 43 HB2 0.07 0.06 0.13 -0.04 1.87 2.08 2ysqA11 LYS 43 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 2ysqA11 LYS 43 HG2 -0.01 0.04 0.14 -0.04 1.46 1.59 2ysqA11 LYS 43 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2ysqA11 LYS 43 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 2ysqA11 LYS 43 HD3 -0.08 -0.01 -0.46 -0.04 1.68 1.08 2ysqA11 LYS 43 HE2 -0.15 0.02 0.07 -0.04 2.99 2.89 2ysqA11 LYS 43 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2ysqA11 ASP 44 H 0.05 -0.16 -0.42 -0.55 8.40 7.32 2ysqA11 ASP 44 HA -0.27 0.24 0.87 -0.75 4.63 4.72 2ysqA11 ASP 44 HB2 -0.22 -0.07 0.03 -0.04 2.71 2.42 2ysqA11 ASP 44 HB3 -0.45 0.01 -0.05 -0.04 2.70 2.17 2ysqA11 TRP 45 H 0.17 -0.10 -0.04 -0.55 7.97 7.45 2ysqA11 TRP 45 HA 0.03 0.12 0.65 -0.75 4.62 4.66 2ysqA11 TRP 45 HB2 0.06 -0.09 0.15 -0.04 3.23 3.31 2ysqA11 TRP 45 HB3 0.11 0.04 -0.04 -0.04 3.23 3.30 2ysqA11 TRP 45 HD1 -0.04 -0.02 -0.00 -0.04 7.22 7.11 2ysqA11 TRP 45 HE1 -0.13 0.02 -0.04 -0.04 10.20 10.01 2ysqA11 TRP 45 HE3 -0.02 0.02 -0.05 -0.04 7.59 7.50 2ysqA11 TRP 45 HZ2 -0.21 0.01 -0.04 -0.04 7.44 7.16 2ysqA11 TRP 45 HZ3 -0.12 0.03 -0.18 -0.04 7.13 6.82 2ysqA11 TRP 45 HH2 -0.21 0.01 -0.05 -0.04 7.19 6.90 2ysqA11 TRP 46 H 0.48 0.27 0.16 -0.55 7.97 8.33 2ysqA11 TRP 46 HA 0.10 0.16 0.96 -0.75 4.62 5.07 2ysqA11 TRP 46 HB2 -0.16 0.02 0.08 -0.04 3.23 3.12 2ysqA11 TRP 46 HB3 -0.37 -0.01 -0.15 -0.04 3.23 2.66 2ysqA11 TRP 46 HD1 0.07 0.23 -0.63 -0.04 7.22 6.84 2ysqA11 TRP 46 HE1 0.03 0.20 -0.13 -0.04 10.20 10.26 2ysqA11 TRP 46 HE3 0.04 -0.03 -0.15 -0.04 7.59 7.41 2ysqA11 TRP 46 HZ2 0.02 0.03 -0.04 -0.04 7.44 7.40 2ysqA11 TRP 46 HZ3 0.03 -0.04 -0.14 -0.04 7.13 6.95 2ysqA11 TRP 46 HH2 0.01 -0.03 -0.06 -0.04 7.19 7.07 2ysqA11 TRP 47 H 0.23 0.26 0.12 -0.55 7.97 8.03 2ysqA11 TRP 47 HA 0.11 0.06 0.87 -0.75 4.62 4.91 2ysqA11 TRP 47 HB2 0.08 0.01 0.11 -0.04 3.23 3.40 2ysqA11 TRP 47 HB3 -0.04 -0.20 0.23 -0.04 3.23 3.18 2ysqA11 TRP 47 HD1 -0.06 -0.22 -0.14 -0.04 7.22 6.76 2ysqA11 TRP 47 HE1 -0.09 -0.03 -0.07 -0.04 10.20 9.97 2ysqA11 TRP 47 HE3 0.25 -0.09 -0.13 -0.04 7.59 7.58 2ysqA11 TRP 47 HZ2 -0.24 -0.00 -0.13 -0.04 7.44 7.03 2ysqA11 TRP 47 HZ3 -2.47 -0.03 -0.10 -0.04 7.13 4.49 2ysqA11 TRP 47 HH2 -0.71 0.04 -0.04 -0.04 7.19 6.44 2ysqA11 GLY 48 H -0.57 0.27 0.36 -0.55 8.43 7.94 2ysqA11 GLY 48 HA2 0.02 0.13 0.71 -0.51 4.01 4.36 2ysqA11 GLY 48 HA3 0.23 -0.01 0.10 -0.51 4.01 3.83 2ysqA11 GLN 49 H 0.02 0.41 0.06 -0.55 8.47 8.42 2ysqA11 GLN 49 HA -0.08 0.11 1.05 -0.75 4.36 4.68 2ysqA11 GLN 49 HB2 0.14 -0.07 -0.01 -0.04 2.15 2.17 2ysqA11 GLN 49 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 2ysqA11 GLN 49 HG2 0.07 -0.03 -0.06 -0.04 2.40 2.33 2ysqA11 GLN 49 HG3 0.05 0.17 -0.01 -0.04 2.39 2.56 2ysqA11 GLN 49 HE21 0.09 0.01 -0.03 -0.04 6.97 6.99 2ysqA11 GLN 49 HE22 0.15 -0.04 -0.02 -0.04 7.69 7.74 2ysqA11 ILE 50 H -0.02 0.59 0.28 -0.55 8.25 8.55 2ysqA11 ILE 50 HA -0.00 0.13 0.98 -0.75 4.18 4.53 2ysqA11 ILE 50 HB -0.01 0.08 -0.02 -0.04 1.89 1.90 2ysqA11 ILE 50 HG12 -0.03 0.15 -0.01 -0.04 1.49 1.55 2ysqA11 ILE 50 HG13 -0.04 -0.08 -0.44 -0.04 1.21 0.61 2ysqA11 ILE 50 HG23 0.01 -0.12 0.00 -0.04 0.93 0.78 2ysqA11 ILE 50 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 2ysqA11 ASP 51 H 0.01 0.13 0.14 -0.55 8.40 8.14 2ysqA11 ASP 51 HA 0.02 0.06 0.34 -0.75 4.63 4.30 2ysqA11 ASP 51 HB2 0.02 0.00 0.19 -0.04 2.71 2.88 2ysqA11 ASP 51 HB3 0.01 -0.08 0.11 -0.04 2.70 2.71 2ysqA11 ASP 52 H 0.01 -0.10 -0.13 -0.55 8.40 7.64 2ysqA11 ASP 52 HA 0.01 0.23 0.91 -0.75 4.63 5.02 2ysqA11 ASP 52 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 2ysqA11 ASP 52 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 2ysqA11 GLU 53 H 0.01 -0.16 -0.02 -0.55 8.60 7.88 2ysqA11 GLU 53 HA -0.00 0.13 0.54 -0.75 4.29 4.20 2ysqA11 GLU 53 HB2 0.01 -0.09 0.04 -0.04 2.09 2.01 2ysqA11 GLU 53 HB3 0.00 0.04 -0.02 -0.04 1.99 1.98 2ysqA11 GLU 53 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2ysqA11 GLU 53 HG3 0.02 -0.08 0.03 -0.04 2.34 2.26 2ysqA11 GLU 54 H -0.06 0.23 0.14 -0.55 8.60 8.37 2ysqA11 GLU 54 HA -0.15 0.01 0.76 -0.75 4.29 4.15 2ysqA11 GLU 54 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2ysqA11 GLU 54 HB3 0.13 -0.01 0.06 -0.04 1.99 2.13 2ysqA11 GLU 54 HG2 0.04 -0.06 0.04 -0.04 2.34 2.33 2ysqA11 GLU 54 HG3 0.01 0.09 -0.96 -0.04 2.34 1.43 2ysqA11 GLY 55 H -0.75 0.57 0.25 -0.55 8.43 7.96 2ysqA11 GLY 55 HA2 -1.60 0.07 0.44 -0.51 4.01 2.41 2ysqA11 GLY 55 HA3 -0.69 0.12 0.42 -0.51 4.01 3.36 2ysqA11 TRP 56 H -0.39 0.28 0.24 -0.55 7.97 7.55 2ysqA11 TRP 56 HA -0.43 -0.10 1.17 -0.75 4.62 4.51 2ysqA11 TRP 56 HB2 0.08 0.04 -0.08 -0.04 3.23 3.24 2ysqA11 TRP 56 HB3 0.23 -0.00 -0.05 -0.04 3.23 3.37 2ysqA11 TRP 56 HD1 -0.00 -0.12 0.26 -0.04 7.22 7.32 2ysqA11 TRP 56 HE1 -0.01 -0.09 -0.39 -0.04 10.20 9.67 2ysqA11 TRP 56 HE3 0.32 -0.01 -0.09 -0.04 7.59 7.77 2ysqA11 TRP 56 HZ2 -0.01 -0.04 -0.05 -0.04 7.44 7.30 2ysqA11 TRP 56 HZ3 -0.09 -0.00 -0.04 -0.04 7.13 6.96 2ysqA11 TRP 56 HH2 -0.05 0.00 -0.02 -0.04 7.19 7.08 2ysqA11 PHE 57 H -0.14 0.50 0.33 -0.55 8.34 8.47 2ysqA11 PHE 57 HA 0.36 0.20 0.95 -0.75 4.62 5.38 2ysqA11 PHE 57 HB2 0.35 0.09 0.03 -0.04 3.15 3.58 2ysqA11 PHE 57 HB3 0.24 -0.03 -0.18 -0.04 3.06 3.04 2ysqA11 PHE 57 HD2 -0.03 0.06 -0.58 -0.04 7.28 6.69 2ysqA11 PHE 57 HE2 0.03 -0.05 -0.31 -0.04 7.38 7.01 2ysqA11 PHE 57 HZ 0.10 -0.01 -0.23 -0.04 7.32 7.14 2ysqA11 PRO 58 HA -0.04 0.11 0.55 -0.51 4.44 4.56 2ysqA11 PRO 58 HB2 -0.13 -0.15 0.09 -0.04 2.28 2.05 2ysqA11 PRO 58 HB3 -0.22 0.08 0.14 -0.04 2.02 1.98 2ysqA11 PRO 58 HG2 -0.19 -0.00 0.19 -0.04 2.03 1.98 2ysqA11 PRO 58 HG3 -0.77 0.10 0.13 -0.04 2.03 1.45 2ysqA11 PRO 58 HD2 0.22 0.16 0.25 -0.04 3.68 4.27 2ysqA11 PRO 58 HD3 0.04 0.16 0.22 -0.04 3.65 4.03 2ysqA11 ALA 59 H -0.15 0.33 0.24 -0.55 8.40 8.27 2ysqA11 ALA 59 HA 0.15 0.09 0.28 -0.75 4.34 4.11 2ysqA11 ALA 59 HB3 -1.07 0.03 0.02 -0.04 1.41 0.34 2ysqA11 SER 60 H -0.04 -0.07 -0.75 -0.55 8.46 7.05 2ysqA11 SER 60 HA -0.03 0.20 0.65 -0.75 4.49 4.55 2ysqA11 SER 60 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 2ysqA11 SER 60 HB3 0.16 0.02 -0.02 -0.04 3.93 4.05 2ysqA11 PHE 61 H 0.26 0.27 -0.20 -0.55 8.34 8.12 2ysqA11 PHE 61 HA 0.08 0.18 0.77 -0.75 4.62 4.89 2ysqA11 PHE 61 HB2 0.02 0.03 0.16 -0.04 3.15 3.32 2ysqA11 PHE 61 HB3 0.17 -0.02 0.26 -0.04 3.06 3.43 2ysqA11 PHE 61 HD2 0.09 -0.04 -0.26 -0.04 7.28 7.03 2ysqA11 PHE 61 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 2ysqA11 PHE 61 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.24 2ysqA11 VAL 62 H 0.08 0.40 -0.64 -0.55 8.24 7.53 2ysqA11 VAL 62 HA -0.02 -0.06 0.60 -0.75 4.13 3.90 2ysqA11 VAL 62 HB -0.17 -0.01 -0.34 -0.04 2.12 1.57 2ysqA11 VAL 62 HG13 -0.28 0.00 -0.45 -0.04 0.97 0.20 2ysqA11 VAL 62 HG23 0.16 0.02 -0.23 -0.04 0.95 0.85 2ysqA11 ARG 63 H -0.06 0.66 0.18 -0.55 8.46 8.69 2ysqA11 ARG 63 HA -0.00 0.15 0.94 -0.75 4.34 4.67 2ysqA11 ARG 63 HB2 0.03 0.09 0.02 -0.04 1.90 2.01 2ysqA11 ARG 63 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 2ysqA11 ARG 63 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.59 2ysqA11 ARG 63 HG3 -0.00 -0.11 0.16 -0.04 1.67 1.68 2ysqA11 ARG 63 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.14 2ysqA11 ARG 63 HD3 0.05 0.03 -0.03 -0.04 3.22 3.22 2ysqA11 LEU 64 H 0.01 0.18 0.20 -0.55 8.37 8.21 2ysqA11 LEU 64 HA -0.17 0.10 0.62 -0.75 4.35 4.14 2ysqA11 LEU 64 HB2 0.06 0.05 0.16 -0.04 1.64 1.87 2ysqA11 LEU 64 HB3 0.07 -0.03 0.07 -0.04 1.64 1.71 2ysqA11 LEU 64 HG 0.09 0.04 -0.06 -0.04 1.64 1.67 2ysqA11 LEU 64 HD13 0.18 0.01 -0.01 -0.04 0.93 1.07 2ysqA11 LEU 64 HD23 0.19 0.01 -0.15 -0.04 0.89 0.90 2ysqA11 TRP 65 H -0.04 0.29 0.23 -0.55 7.97 7.91 2ysqA11 TRP 65 HA 0.02 0.16 0.56 -0.75 4.62 4.60 2ysqA11 TRP 65 HB2 0.03 0.00 0.21 -0.04 3.23 3.43 2ysqA11 TRP 65 HB3 0.02 -0.01 0.24 -0.04 3.23 3.43 2ysqA11 TRP 65 HD1 0.00 0.07 -0.12 -0.04 7.22 7.13 2ysqA11 TRP 65 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.08 2ysqA11 TRP 65 HE3 0.02 -0.02 0.07 -0.04 7.59 7.62 2ysqA11 TRP 65 HZ2 -0.02 -0.02 -0.10 -0.04 7.44 7.27 2ysqA11 TRP 65 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 2ysqA11 TRP 65 HH2 -0.00 -0.01 -0.08 -0.04 7.19 7.06 2ysqA11 VAL 66 H 0.15 0.23 -0.90 -0.55 8.24 7.17 2ysqA11 VAL 66 HA 0.12 0.18 0.92 -0.75 4.13 4.59 2ysqA11 VAL 66 HB 0.12 -0.01 -0.12 -0.04 2.12 2.06 2ysqA11 VAL 66 HG13 0.09 0.00 -0.05 -0.04 0.97 0.97 2ysqA11 VAL 66 HG23 0.07 0.00 -0.11 -0.04 0.95 0.87 2ysqA11 ASN 67 H 0.07 0.20 0.07 -0.55 8.53 8.33 2ysqA11 ASN 67 HA 0.05 0.19 0.96 -0.75 4.76 5.20 2ysqA11 ASN 67 HB2 0.05 0.03 -0.11 -0.04 2.88 2.82 2ysqA11 ASN 67 HB3 0.04 -0.02 0.13 -0.04 2.79 2.90 2ysqA11 ASN 67 HD21 0.03 -0.04 -0.18 -0.04 7.03 6.80 2ysqA11 ASN 67 HD22 0.02 -0.01 -0.16 -0.04 7.74 7.55 2ysqA11 GLN 68 H 0.04 0.22 0.09 -0.55 8.47 8.27 2ysqA11 GLN 68 HA 0.03 0.17 0.94 -0.75 4.36 4.75 2ysqA11 GLN 68 HB2 0.04 -0.02 -0.08 -0.04 2.15 2.04 2ysqA11 GLN 68 HB3 0.03 0.00 -0.02 -0.04 2.02 1.99 2ysqA11 GLN 68 HG2 0.03 0.00 -0.08 -0.04 2.40 2.31 2ysqA11 GLN 68 HG3 0.02 0.05 -0.00 -0.04 2.39 2.42 2ysqA11 GLN 68 HE21 0.02 0.04 0.05 -0.04 6.97 7.04 2ysqA11 GLN 68 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2ysqA11 GLU 69 H 0.02 0.15 0.14 -0.55 8.60 8.36 2ysqA11 GLU 69 HA 0.02 0.09 0.69 -0.75 4.29 4.34 2ysqA11 GLU 69 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 2ysqA11 GLU 69 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 2ysqA11 GLU 69 HG2 0.02 -0.02 -0.08 -0.04 2.34 2.22 2ysqA11 GLU 69 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2ysqA11 ASP 70 H 0.01 0.18 0.23 -0.55 8.40 8.27 2ysqA11 ASP 70 HA 0.01 0.21 0.92 -0.75 4.63 5.02 2ysqA11 ASP 70 HB2 0.01 0.03 -0.09 -0.04 2.71 2.62 2ysqA11 ASP 70 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.66 2ysqA11 GLU 71 H 0.01 0.27 0.17 -0.55 8.60 8.50 2ysqA11 GLU 71 HA 0.00 0.07 0.50 -0.75 4.29 4.11 2ysqA11 GLU 71 HB2 0.01 0.14 -0.32 -0.04 2.09 1.87 2ysqA11 GLU 71 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.83 2ysqA11 GLU 71 HG2 0.00 -0.01 0.12 -0.04 2.34 2.41 2ysqA11 GLU 71 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 2ysqA11 VAL 72 H 0.00 0.24 0.14 -0.55 8.24 8.07 2ysqA11 VAL 72 HA 0.00 0.17 0.81 -0.75 4.13 4.36 2ysqA11 VAL 72 HB 0.00 0.05 -0.13 -0.04 2.12 2.00 2ysqA11 VAL 72 HG13 0.00 -0.00 0.04 -0.04 0.97 0.96 2ysqA11 VAL 72 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.83 2ysqA11 GLU 73 H 0.00 0.26 0.02 -0.55 8.60 8.34 2ysqA11 GLU 73 HA 0.00 0.04 0.63 -0.75 4.29 4.20 2ysqA11 GLU 73 HB2 0.00 0.10 -0.12 -0.04 2.09 2.03 2ysqA11 GLU 73 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 2ysqA11 GLU 73 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 2ysqA11 GLU 73 HG3 0.00 -0.01 -0.48 -0.04 2.34 1.81 2ysqA11 GLU 74 H 0.00 0.12 0.08 -0.55 8.60 8.25 2ysqA11 GLU 74 HA 0.00 0.13 0.43 -0.75 4.29 4.10 2ysqA11 GLU 74 HB2 -0.00 0.02 0.12 -0.04 2.09 2.19 2ysqA11 GLU 74 HB3 -0.00 -0.12 0.17 -0.04 1.99 1.99 2ysqA11 GLU 74 HG2 -0.00 -0.05 -0.15 -0.04 2.34 2.10 2ysqA11 GLU 74 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 2ysqA11 GLY 75 H 0.00 0.03 -0.01 -0.55 8.43 7.91 2ysqA11 GLY 75 HA2 0.00 -0.02 0.25 -0.51 4.01 3.72 2ysqA11 GLY 75 HA3 0.00 0.07 0.25 -0.51 4.01 3.83 2ysqA11 SER 76 H 0.00 0.01 -0.52 -0.55 8.46 7.41 2ysqA11 SER 76 HA 0.00 0.07 0.70 -0.75 4.49 4.51 2ysqA11 SER 76 HB2 0.00 0.19 -0.11 -0.04 3.95 3.99 2ysqA11 SER 76 HB3 0.00 -0.07 0.01 -0.04 3.93 3.84 2ysqA11 GLY 77 H 0.00 0.14 0.02 -0.55 8.43 8.04 2ysqA11 GLY 77 HA2 -0.00 0.06 0.33 -0.51 4.01 3.89 2ysqA11 GLY 77 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 2ysqA11 PRO 78 HA -0.00 0.00 0.39 -0.51 4.44 4.33 2ysqA11 PRO 78 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.19 2ysqA11 PRO 78 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.01 2ysqA11 PRO 78 HG2 -0.00 0.09 0.06 -0.04 2.03 2.14 2ysqA11 PRO 78 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 2ysqA11 PRO 78 HD2 -0.00 0.12 0.13 -0.04 3.68 3.90 2ysqA11 PRO 78 HD3 -0.00 0.06 -0.00 -0.04 3.65 3.66 2ysqA11 SER 79 H -0.00 0.13 0.20 -0.55 8.46 8.24 2ysqA11 SER 79 HA -0.00 0.13 0.30 -0.75 4.49 4.17 2ysqA11 SER 79 HB2 -0.00 -0.08 0.17 -0.04 3.95 4.00 2ysqA11 SER 79 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 2ysqA11 SER 80 H -0.00 -0.01 -0.26 -0.55 8.46 7.64 2ysqA11 SER 80 HA -0.00 -0.04 0.23 -0.75 4.49 3.93 2ysqA11 SER 80 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.02 2ysqA11 SER 80 HB3 -0.00 -0.04 -0.10 -0.04 3.93 3.74 2ysqA11 GLY 81 H -0.00 -0.04 -0.46 -0.55 8.43 7.38 2ysqA11 GLY 81 HA2 -0.00 0.18 0.17 -0.51 4.01 3.85 2ysqA11 GLY 81 HA3 -0.00 -0.01 0.10 -0.51 4.01 3.59