============================================================================= 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 -12.502 -5.955 6.970 -99.200 -91.000 TRP6 17 1.020 -14.694 -5.507 7.717 -99.200 -91.000 HIS 19 0.900 -3.205 -0.375 7.189 -99.200 -91.000 PHE 29 1.000 -5.427 0.509 2.310 -99.200 -91.000 TRP 45 1.040 5.475 -6.650 5.174 -99.200 -91.000 TRP6 45 1.020 3.987 -4.831 5.380 -99.200 -91.000 TRP 46 1.040 3.114 -8.982 -1.896 -99.200 -91.000 TRP6 46 1.020 0.916 -9.837 -1.925 -99.200 -91.000 TRP 47 1.040 5.149 0.679 -4.362 -99.200 -91.000 TRP6 47 1.020 6.141 2.137 -2.794 -99.200 -91.000 TRP 56 1.040 6.715 0.194 1.163 -99.200 -91.000 TRP6 56 1.020 7.546 -1.887 0.424 -99.200 -91.000 PHE 57 1.000 -0.959 -3.695 -1.207 -99.200 -91.000 PHE 61 1.000 -6.092 -5.268 8.290 -99.200 -91.000 TRP 65 1.040 -9.543 -7.712 -7.551 -99.200 -91.000 TRP6 65 1.020 -8.905 -6.017 -9.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA2 GLY 1 HA2 -0.01 -0.07 0.20 -0.51 4.01 3.63 2ysqA2 GLY 1 HA3 -0.01 0.02 0.18 -0.51 4.01 3.68 2ysqA2 SER 2 H -0.01 0.14 0.02 -0.55 8.46 8.07 2ysqA2 SER 2 HA -0.01 0.11 0.60 -0.75 4.49 4.43 2ysqA2 SER 2 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.05 2ysqA2 SER 2 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 2ysqA2 SER 3 H -0.01 0.36 0.19 -0.55 8.46 8.45 2ysqA2 SER 3 HA -0.01 0.04 0.27 -0.75 4.49 4.03 2ysqA2 SER 3 HB2 -0.02 0.10 -0.29 -0.04 3.95 3.70 2ysqA2 SER 3 HB3 -0.02 -0.01 0.22 -0.04 3.93 4.08 2ysqA2 GLY 4 H -0.01 0.13 -0.48 -0.55 8.43 7.52 2ysqA2 GLY 4 HA2 -0.02 0.16 0.78 -0.51 4.01 4.42 2ysqA2 GLY 4 HA3 -0.01 -0.02 0.15 -0.51 4.01 3.62 2ysqA2 SER 5 H -0.01 0.23 -0.02 -0.55 8.46 8.11 2ysqA2 SER 5 HA -0.01 -0.00 0.46 -0.75 4.49 4.18 2ysqA2 SER 5 HB2 -0.01 0.08 -0.44 -0.04 3.95 3.55 2ysqA2 SER 5 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.83 2ysqA2 SER 6 H -0.01 0.10 0.10 -0.55 8.46 8.10 2ysqA2 SER 6 HA -0.02 0.13 0.65 -0.75 4.49 4.50 2ysqA2 SER 6 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 2ysqA2 SER 6 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2ysqA2 GLY 7 H -0.01 0.17 0.11 -0.55 8.43 8.15 2ysqA2 GLY 7 HA2 -0.01 0.04 0.38 -0.51 4.01 3.92 2ysqA2 GLY 7 HA3 -0.01 0.08 0.37 -0.51 4.01 3.93 2ysqA2 ASP 8 H -0.02 0.08 0.13 -0.55 8.40 8.04 2ysqA2 ASP 8 HA -0.02 0.03 0.43 -0.75 4.63 4.31 2ysqA2 ASP 8 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.76 2ysqA2 ASP 8 HB3 -0.04 0.14 0.08 -0.04 2.70 2.84 2ysqA2 SER 9 H -0.03 0.04 0.18 -0.55 8.46 8.10 2ysqA2 SER 9 HA -0.02 0.11 0.53 -0.75 4.49 4.36 2ysqA2 SER 9 HB2 -0.04 -0.02 0.03 -0.04 3.95 3.88 2ysqA2 SER 9 HB3 -0.03 0.03 0.08 -0.04 3.93 3.97 2ysqA2 ILE 10 H -0.03 0.12 0.17 -0.55 8.25 7.96 2ysqA2 ILE 10 HA -0.07 0.24 0.88 -0.75 4.18 4.48 2ysqA2 ILE 10 HB -0.02 -0.06 0.11 -0.04 1.89 1.88 2ysqA2 ILE 10 HG12 -0.02 -0.00 -0.02 -0.04 1.49 1.41 2ysqA2 ILE 10 HG13 -0.03 0.11 -0.15 -0.04 1.21 1.09 2ysqA2 ILE 10 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.74 2ysqA2 ILE 10 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.81 2ysqA2 VAL 11 H -0.12 0.33 0.15 -0.55 8.24 8.05 2ysqA2 VAL 11 HA -0.15 0.12 0.94 -0.75 4.13 4.29 2ysqA2 VAL 11 HB -0.25 -0.03 0.07 -0.04 2.12 1.87 2ysqA2 VAL 11 HG13 -0.22 0.01 -0.12 -0.04 0.97 0.60 2ysqA2 VAL 11 HG23 -0.20 0.00 -0.17 -0.04 0.95 0.55 2ysqA2 SER 12 H -0.35 0.16 0.22 -0.55 8.46 7.95 2ysqA2 SER 12 HA -0.48 0.17 1.10 -0.75 4.49 4.52 2ysqA2 SER 12 HB2 -1.58 -0.05 0.12 -0.04 3.95 2.39 2ysqA2 SER 12 HB3 -1.30 0.09 0.06 -0.04 3.93 2.74 2ysqA2 ALA 13 H -0.55 0.53 0.34 -0.55 8.40 8.17 2ysqA2 ALA 13 HA -0.65 0.29 1.02 -0.75 4.34 4.25 2ysqA2 ALA 13 HB3 -0.01 -0.01 -0.19 -0.04 1.41 1.16 2ysqA2 GLU 14 H 0.00 0.43 0.28 -0.55 8.60 8.77 2ysqA2 GLU 14 HA 0.02 0.23 1.03 -0.75 4.29 4.81 2ysqA2 GLU 14 HB2 0.49 0.02 -0.08 -0.04 2.09 2.48 2ysqA2 GLU 14 HB3 0.25 -0.05 0.06 -0.04 1.99 2.21 2ysqA2 GLU 14 HG2 0.03 0.01 -0.34 -0.04 2.34 2.00 2ysqA2 GLU 14 HG3 0.09 0.26 0.04 -0.04 2.34 2.69 2ysqA2 ALA 15 H -0.11 0.45 0.05 -0.55 8.40 8.24 2ysqA2 ALA 15 HA 0.02 0.19 0.53 -0.75 4.34 4.32 2ysqA2 ALA 15 HB3 -0.10 -0.00 0.04 -0.04 1.41 1.31 2ysqA2 VAL 16 H 0.09 0.34 0.21 -0.55 8.24 8.32 2ysqA2 VAL 16 HA -0.20 0.07 0.38 -0.75 4.13 3.62 2ysqA2 VAL 16 HB 0.10 -0.02 -0.09 -0.04 2.12 2.06 2ysqA2 VAL 16 HG13 -0.17 -0.00 -0.02 -0.04 0.97 0.73 2ysqA2 VAL 16 HG23 0.06 0.03 -0.35 -0.04 0.95 0.65 2ysqA2 TRP 17 H 0.24 0.23 -0.08 -0.55 7.97 7.81 2ysqA2 TRP 17 HA 0.06 0.17 0.75 -0.75 4.62 4.85 2ysqA2 TRP 17 HB2 -0.15 -0.00 -0.09 -0.04 3.23 2.94 2ysqA2 TRP 17 HB3 0.01 -0.02 0.07 -0.04 3.23 3.26 2ysqA2 TRP 17 HD1 -0.27 -0.04 -0.20 -0.04 7.22 6.67 2ysqA2 TRP 17 HE1 -0.10 0.00 -0.08 -0.04 10.20 9.98 2ysqA2 TRP 17 HE3 0.01 -0.09 0.10 -0.04 7.59 7.57 2ysqA2 TRP 17 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 2ysqA2 TRP 17 HZ3 0.00 -0.02 0.04 -0.04 7.13 7.11 2ysqA2 TRP 17 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 2ysqA2 ASP 18 H 0.42 0.16 0.14 -0.55 8.40 8.58 2ysqA2 ASP 18 HA 0.30 -0.02 0.49 -0.75 4.63 4.64 2ysqA2 ASP 18 HB2 0.14 0.07 0.09 -0.04 2.71 2.97 2ysqA2 ASP 18 HB3 0.18 -0.10 0.21 -0.04 2.70 2.95 2ysqA2 HIS 19 H 0.14 0.27 0.10 -0.55 8.41 8.37 2ysqA2 HIS 19 HA 0.07 0.17 0.87 -0.75 4.63 4.99 2ysqA2 HIS 19 HB2 0.19 0.02 0.02 -0.04 3.26 3.44 2ysqA2 HIS 19 HB3 -0.89 -0.00 0.21 -0.04 3.20 2.47 2ysqA2 HIS 19 HD2 -0.37 0.01 0.00 -0.04 6.97 6.57 2ysqA2 HIS 19 HE1 -0.04 -0.06 -0.03 -0.04 7.75 7.58 2ysqA2 VAL 20 H -0.04 0.19 -0.15 -0.55 8.24 7.69 2ysqA2 VAL 20 HA -0.17 0.05 0.49 -0.75 4.13 3.76 2ysqA2 VAL 20 HB -0.07 0.03 0.02 -0.04 2.12 2.06 2ysqA2 VAL 20 HG13 -0.00 0.00 -0.01 -0.04 0.97 0.92 2ysqA2 VAL 20 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 2ysqA2 THR 21 H -0.15 0.26 0.22 -0.55 8.28 8.06 2ysqA2 THR 21 HA -0.16 0.09 0.61 -0.75 4.39 4.17 2ysqA2 THR 21 HB -0.38 0.15 -0.22 -0.04 4.32 3.84 2ysqA2 THR 21 HG23 -0.14 0.03 -0.24 -0.04 1.22 0.83 2ysqA2 MET 22 H -0.07 0.06 0.16 -0.55 8.47 8.07 2ysqA2 MET 22 HA -0.04 0.19 0.75 -0.75 4.52 4.67 2ysqA2 MET 22 HB2 -0.02 0.03 0.04 -0.04 2.15 2.16 2ysqA2 MET 22 HB3 -0.03 0.01 0.06 -0.04 2.03 2.03 2ysqA2 MET 22 HG2 -0.04 -0.05 0.15 -0.04 2.63 2.65 2ysqA2 MET 22 HG3 -0.03 -0.01 0.01 -0.04 2.56 2.49 2ysqA2 MET 22 HE3 -0.03 0.00 0.02 -0.04 2.10 2.05 2ysqA2 ALA 23 H -0.04 -0.08 0.06 -0.55 8.40 7.79 2ysqA2 ALA 23 HA -0.01 0.05 0.32 -0.75 4.34 3.95 2ysqA2 ALA 23 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 2ysqA2 ASN 24 H 0.01 -0.04 0.18 -0.55 8.53 8.13 2ysqA2 ASN 24 HA 0.01 0.33 0.96 -0.75 4.76 5.31 2ysqA2 ASN 24 HB2 0.02 -0.13 0.19 -0.04 2.88 2.92 2ysqA2 ASN 24 HB3 0.02 0.07 0.05 -0.04 2.79 2.89 2ysqA2 ASN 24 HD21 0.01 -0.14 0.04 -0.04 7.03 6.90 2ysqA2 ASN 24 HD22 0.00 0.06 -0.04 -0.04 7.74 7.72 2ysqA2 ARG 25 H 0.04 0.01 0.20 -0.55 8.46 8.15 2ysqA2 ARG 25 HA 0.09 0.12 0.40 -0.75 4.34 4.21 2ysqA2 ARG 25 HB2 0.15 0.04 0.11 -0.04 1.90 2.15 2ysqA2 ARG 25 HB3 0.08 0.01 0.17 -0.04 1.80 2.02 2ysqA2 ARG 25 HG2 0.03 -0.13 0.12 -0.04 1.67 1.65 2ysqA2 ARG 25 HG3 0.05 0.03 -0.13 -0.04 1.67 1.58 2ysqA2 ARG 25 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.15 2ysqA2 ARG 25 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 2ysqA2 GLU 26 H 0.04 -0.20 -0.77 -0.55 8.60 7.12 2ysqA2 GLU 26 HA 0.13 -0.01 0.42 -0.75 4.29 4.07 2ysqA2 GLU 26 HB2 0.08 0.08 -0.07 -0.04 2.09 2.14 2ysqA2 GLU 26 HB3 0.04 -0.07 -0.04 -0.04 1.99 1.88 2ysqA2 GLU 26 HG2 -0.03 -0.05 -0.27 -0.04 2.34 1.95 2ysqA2 GLU 26 HG3 0.01 -0.28 -0.47 -0.04 2.34 1.55 2ysqA2 LEU 27 H 0.15 0.26 0.16 -0.55 8.37 8.39 2ysqA2 LEU 27 HA 0.06 0.16 0.76 -0.75 4.35 4.58 2ysqA2 LEU 27 HB2 0.01 -0.15 -0.19 -0.04 1.64 1.27 2ysqA2 LEU 27 HB3 0.30 0.07 0.08 -0.04 1.64 2.06 2ysqA2 LEU 27 HG 0.28 0.06 -0.36 -0.04 1.64 1.58 2ysqA2 LEU 27 HD13 -0.05 -0.01 -0.32 -0.04 0.93 0.50 2ysqA2 LEU 27 HD23 -0.04 -0.03 -0.37 -0.04 0.89 0.41 2ysqA2 ALA 28 H 0.04 0.23 0.07 -0.55 8.40 8.19 2ysqA2 ALA 28 HA -0.23 0.21 0.69 -0.75 4.34 4.26 2ysqA2 ALA 28 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 2ysqA2 PHE 29 H -0.38 0.35 0.18 -0.55 8.34 7.94 2ysqA2 PHE 29 HA 0.05 0.08 0.42 -0.75 4.62 4.42 2ysqA2 PHE 29 HB2 0.06 -0.11 0.13 -0.04 3.15 3.19 2ysqA2 PHE 29 HB3 0.04 0.15 -0.14 -0.04 3.06 3.08 2ysqA2 PHE 29 HD2 0.11 0.03 -0.48 -0.04 7.28 6.90 2ysqA2 PHE 29 HE2 0.25 0.06 -0.04 -0.04 7.38 7.60 2ysqA2 PHE 29 HZ 0.17 -0.02 -0.02 -0.04 7.32 7.41 2ysqA2 LYS 30 H 0.32 0.15 0.14 -0.55 8.42 8.47 2ysqA2 LYS 30 HA 0.23 0.10 0.91 -0.75 4.32 4.80 2ysqA2 LYS 30 HB2 0.12 0.01 0.07 -0.04 1.87 2.03 2ysqA2 LYS 30 HB3 0.11 0.05 -0.07 -0.04 1.79 1.84 2ysqA2 LYS 30 HG2 0.13 -0.11 0.01 -0.04 1.46 1.45 2ysqA2 LYS 30 HG3 0.09 0.10 -0.23 -0.04 1.46 1.38 2ysqA2 LYS 30 HD2 0.07 0.01 -0.08 -0.04 1.69 1.65 2ysqA2 LYS 30 HD3 0.07 0.01 -0.05 -0.04 1.68 1.66 2ysqA2 LYS 30 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 2ysqA2 LYS 30 HE3 0.04 0.01 -0.04 -0.04 2.99 2.97 2ysqA2 ALA 31 H 0.16 0.08 -0.02 -0.55 8.40 8.08 2ysqA2 ALA 31 HA 0.09 0.20 0.05 -0.75 4.34 3.92 2ysqA2 ALA 31 HB3 -0.04 0.05 0.00 -0.04 1.41 1.39 2ysqA2 GLY 32 H 0.02 0.31 0.29 -0.55 8.43 8.50 2ysqA2 GLY 32 HA2 -0.02 0.03 0.34 -0.51 4.01 3.86 2ysqA2 GLY 32 HA3 0.00 0.11 0.75 -0.51 4.01 4.36 2ysqA2 ASP 33 H 0.04 0.24 -0.03 -0.55 8.40 8.11 2ysqA2 ASP 33 HA 0.00 0.03 0.34 -0.75 4.63 4.25 2ysqA2 ASP 33 HB2 -0.03 0.09 0.14 -0.04 2.71 2.87 2ysqA2 ASP 33 HB3 -0.10 0.03 0.00 -0.04 2.70 2.60 2ysqA2 VAL 34 H -0.04 0.11 0.18 -0.55 8.24 7.94 2ysqA2 VAL 34 HA -0.03 0.27 1.11 -0.75 4.13 4.73 2ysqA2 VAL 34 HB 0.03 -0.09 0.18 -0.04 2.12 2.20 2ysqA2 VAL 34 HG13 0.16 0.03 -0.06 -0.04 0.97 1.06 2ysqA2 VAL 34 HG23 0.12 0.06 -0.09 -0.04 0.95 1.00 2ysqA2 ILE 35 H -0.25 0.44 0.16 -0.55 8.25 8.05 2ysqA2 ILE 35 HA -0.30 0.20 0.83 -0.75 4.18 4.15 2ysqA2 ILE 35 HB -0.73 0.00 -0.08 -0.04 1.89 1.03 2ysqA2 ILE 35 HG12 -0.65 0.02 -0.25 -0.04 1.49 0.57 2ysqA2 ILE 35 HG13 -0.39 0.05 -0.33 -0.04 1.21 0.50 2ysqA2 ILE 35 HG23 -1.24 -0.04 -0.30 -0.04 0.93 -0.69 2ysqA2 ILE 35 HD13 -0.69 -0.01 -0.31 -0.04 0.88 -0.17 2ysqA2 LYS 36 H -0.23 0.41 0.20 -0.55 8.42 8.25 2ysqA2 LYS 36 HA -0.20 0.12 0.95 -0.75 4.32 4.43 2ysqA2 LYS 36 HB2 -0.08 -0.02 0.04 -0.04 1.87 1.78 2ysqA2 LYS 36 HB3 -0.07 0.08 0.25 -0.04 1.79 2.01 2ysqA2 LYS 36 HG2 -0.05 0.13 -0.35 -0.04 1.46 1.14 2ysqA2 LYS 36 HG3 -0.06 -0.04 -0.06 -0.04 1.46 1.26 2ysqA2 LYS 36 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2ysqA2 LYS 36 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.53 2ysqA2 LYS 36 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 2ysqA2 LYS 36 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 2ysqA2 VAL 37 H -0.15 0.45 0.30 -0.55 8.24 8.29 2ysqA2 VAL 37 HA 0.14 0.14 0.49 -0.75 4.13 4.14 2ysqA2 VAL 37 HB -0.11 0.03 0.19 -0.04 2.12 2.19 2ysqA2 VAL 37 HG13 -0.06 -0.03 -0.23 -0.04 0.97 0.61 2ysqA2 VAL 37 HG23 0.20 -0.05 -0.15 -0.04 0.95 0.90 2ysqA2 LEU 38 H 0.18 0.34 0.29 -0.55 8.37 8.62 2ysqA2 LEU 38 HA 0.01 0.19 0.85 -0.75 4.35 4.65 2ysqA2 LEU 38 HB2 0.10 -0.11 0.16 -0.04 1.64 1.75 2ysqA2 LEU 38 HB3 0.02 -0.00 0.04 -0.04 1.64 1.66 2ysqA2 LEU 38 HG 0.33 0.15 0.01 -0.04 1.64 2.09 2ysqA2 LEU 38 HD13 0.20 -0.01 -0.06 -0.04 0.93 1.02 2ysqA2 LEU 38 HD23 0.05 -0.01 -0.30 -0.04 0.89 0.59 2ysqA2 ASP 39 H 0.14 0.10 0.22 -0.55 8.40 8.31 2ysqA2 ASP 39 HA -0.00 0.24 0.98 -0.75 4.63 5.09 2ysqA2 ASP 39 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 2ysqA2 ASP 39 HB3 0.08 -0.05 0.05 -0.04 2.70 2.74 2ysqA2 ALA 40 H -0.07 0.27 0.00 -0.55 8.40 8.05 2ysqA2 ALA 40 HA 0.08 0.16 0.90 -0.75 4.34 4.73 2ysqA2 ALA 40 HB3 -0.87 0.03 0.04 -0.04 1.41 0.57 2ysqA2 SER 41 H 0.23 0.09 -0.19 -0.55 8.46 8.05 2ysqA2 SER 41 HA 0.10 0.13 0.56 -0.75 4.49 4.53 2ysqA2 SER 41 HB2 0.10 -0.01 0.06 -0.04 3.95 4.07 2ysqA2 SER 41 HB3 0.19 -0.05 0.11 -0.04 3.93 4.14 2ysqA2 ASN 42 H 0.38 0.04 0.05 -0.55 8.53 8.45 2ysqA2 ASN 42 HA 0.21 0.07 0.40 -0.75 4.76 4.69 2ysqA2 ASN 42 HB2 0.40 0.09 0.06 -0.04 2.88 3.39 2ysqA2 ASN 42 HB3 0.27 -0.11 0.12 -0.04 2.79 3.04 2ysqA2 ASN 42 HD21 0.44 -0.05 0.03 -0.04 7.03 7.40 2ysqA2 ASN 42 HD22 0.56 0.54 0.20 -0.04 7.74 9.00 2ysqA2 LYS 43 H 0.16 0.06 0.11 -0.55 8.42 8.20 2ysqA2 LYS 43 HA 0.19 0.20 0.45 -0.75 4.32 4.41 2ysqA2 LYS 43 HB2 0.05 -0.11 0.19 -0.04 1.87 1.96 2ysqA2 LYS 43 HB3 0.02 0.06 0.02 -0.04 1.79 1.85 2ysqA2 LYS 43 HG2 0.09 0.09 0.03 -0.04 1.46 1.63 2ysqA2 LYS 43 HG3 0.08 -0.02 0.07 -0.04 1.46 1.55 2ysqA2 LYS 43 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 2ysqA2 LYS 43 HD3 0.04 0.03 0.01 -0.04 1.68 1.71 2ysqA2 LYS 43 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 2ysqA2 LYS 43 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2ysqA2 ASP 44 H -0.12 0.08 -0.01 -0.55 8.40 7.81 2ysqA2 ASP 44 HA -0.74 0.31 0.79 -0.75 4.63 4.24 2ysqA2 ASP 44 HB2 -0.49 -0.01 0.10 -0.04 2.71 2.28 2ysqA2 ASP 44 HB3 -0.63 -0.08 0.16 -0.04 2.70 2.10 2ysqA2 TRP 45 H -0.26 0.26 -0.69 -0.55 7.97 6.74 2ysqA2 TRP 45 HA -0.33 0.15 0.80 -0.75 4.62 4.49 2ysqA2 TRP 45 HB2 -0.03 -0.13 -0.02 -0.04 3.23 3.01 2ysqA2 TRP 45 HB3 0.09 0.04 -0.03 -0.04 3.23 3.28 2ysqA2 TRP 45 HD1 -0.10 -0.06 -0.09 -0.04 7.22 6.92 2ysqA2 TRP 45 HE1 -0.13 0.00 -0.03 -0.04 10.20 10.00 2ysqA2 TRP 45 HE3 0.02 0.08 0.04 -0.04 7.59 7.68 2ysqA2 TRP 45 HZ2 -0.13 0.00 -0.02 -0.04 7.44 7.25 2ysqA2 TRP 45 HZ3 -0.03 -0.03 -0.32 -0.04 7.13 6.71 2ysqA2 TRP 45 HH2 -0.11 0.00 -0.07 -0.04 7.19 6.97 2ysqA2 TRP 46 H -0.01 0.30 0.10 -0.55 7.97 7.80 2ysqA2 TRP 46 HA 0.34 0.24 1.01 -0.75 4.62 5.45 2ysqA2 TRP 46 HB2 0.12 0.00 -0.15 -0.04 3.23 3.16 2ysqA2 TRP 46 HB3 0.20 0.05 -0.01 -0.04 3.23 3.43 2ysqA2 TRP 46 HD1 0.18 0.12 -0.31 -0.04 7.22 7.17 2ysqA2 TRP 46 HE1 0.06 0.47 -0.21 -0.04 10.20 10.48 2ysqA2 TRP 46 HE3 0.10 -0.01 -0.19 -0.04 7.59 7.44 2ysqA2 TRP 46 HZ2 -0.01 0.12 0.03 -0.04 7.44 7.54 2ysqA2 TRP 46 HZ3 0.01 0.02 -0.12 -0.04 7.13 6.99 2ysqA2 TRP 46 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.11 2ysqA2 TRP 47 H 0.40 0.31 0.28 -0.55 7.97 8.41 2ysqA2 TRP 47 HA -0.37 0.06 0.77 -0.75 4.62 4.33 2ysqA2 TRP 47 HB2 -0.91 -0.01 0.12 -0.04 3.23 2.39 2ysqA2 TRP 47 HB3 -0.22 -0.17 0.26 -0.04 3.23 3.05 2ysqA2 TRP 47 HD1 -0.13 -0.11 -0.25 -0.04 7.22 6.68 2ysqA2 TRP 47 HE1 -0.11 -0.02 -0.06 -0.04 10.20 9.96 2ysqA2 TRP 47 HE3 -2.75 -0.07 -0.09 -0.04 7.59 4.63 2ysqA2 TRP 47 HZ2 -0.08 0.01 -0.11 -0.04 7.44 7.23 2ysqA2 TRP 47 HZ3 -0.11 -0.03 -0.06 -0.04 7.13 6.89 2ysqA2 TRP 47 HH2 -0.01 0.04 -0.04 -0.04 7.19 7.14 2ysqA2 GLY 48 H -0.47 0.36 0.43 -0.55 8.43 8.21 2ysqA2 GLY 48 HA2 -0.30 0.13 0.60 -0.51 4.01 3.93 2ysqA2 GLY 48 HA3 -0.42 -0.03 0.13 -0.51 4.01 3.18 2ysqA2 GLN 49 H -0.23 0.19 0.16 -0.55 8.47 8.04 2ysqA2 GLN 49 HA -0.08 0.14 1.04 -0.75 4.36 4.70 2ysqA2 GLN 49 HB2 0.18 -0.02 -0.07 -0.04 2.15 2.21 2ysqA2 GLN 49 HB3 0.01 0.01 0.19 -0.04 2.02 2.19 2ysqA2 GLN 49 HG2 0.04 0.14 -0.20 -0.04 2.40 2.33 2ysqA2 GLN 49 HG3 0.15 -0.01 0.01 -0.04 2.39 2.50 2ysqA2 GLN 49 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.97 2ysqA2 GLN 49 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.61 2ysqA2 ILE 50 H -0.06 0.50 0.22 -0.55 8.25 8.36 2ysqA2 ILE 50 HA -0.06 0.18 0.99 -0.75 4.18 4.53 2ysqA2 ILE 50 HB -0.02 0.02 0.06 -0.04 1.89 1.91 2ysqA2 ILE 50 HG12 -0.14 0.11 -0.18 -0.04 1.49 1.24 2ysqA2 ILE 50 HG13 -0.12 -0.04 -0.34 -0.04 1.21 0.66 2ysqA2 ILE 50 HG23 -0.01 -0.06 0.11 -0.04 0.93 0.92 2ysqA2 ILE 50 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 2ysqA2 ASP 51 H -0.01 0.13 0.18 -0.55 8.40 8.15 2ysqA2 ASP 51 HA 0.01 0.07 0.35 -0.75 4.63 4.30 2ysqA2 ASP 51 HB2 0.00 0.00 0.21 -0.04 2.71 2.88 2ysqA2 ASP 51 HB3 0.01 -0.09 0.14 -0.04 2.70 2.71 2ysqA2 ASP 52 H 0.01 -0.10 -0.09 -0.55 8.40 7.68 2ysqA2 ASP 52 HA 0.02 0.22 0.88 -0.75 4.63 5.00 2ysqA2 ASP 52 HB2 0.02 -0.08 0.08 -0.04 2.71 2.69 2ysqA2 ASP 52 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 2ysqA2 GLU 53 H 0.01 -0.17 -0.02 -0.55 8.60 7.88 2ysqA2 GLU 53 HA 0.02 0.14 0.56 -0.75 4.29 4.27 2ysqA2 GLU 53 HB2 0.02 -0.11 0.08 -0.04 2.09 2.03 2ysqA2 GLU 53 HB3 0.02 0.04 -0.04 -0.04 1.99 1.98 2ysqA2 GLU 53 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 2ysqA2 GLU 53 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 2ysqA2 GLU 54 H 0.00 0.25 0.17 -0.55 8.60 8.47 2ysqA2 GLU 54 HA -0.12 0.01 0.69 -0.75 4.29 4.11 2ysqA2 GLU 54 HB2 0.10 0.01 -0.04 -0.04 2.09 2.12 2ysqA2 GLU 54 HB3 0.27 -0.01 0.00 -0.04 1.99 2.21 2ysqA2 GLU 54 HG2 0.13 -0.10 0.20 -0.04 2.34 2.53 2ysqA2 GLU 54 HG3 0.06 0.35 -0.24 -0.04 2.34 2.47 2ysqA2 GLY 55 H -0.82 0.62 0.27 -0.55 8.43 7.95 2ysqA2 GLY 55 HA2 -1.28 0.03 0.36 -0.51 4.01 2.60 2ysqA2 GLY 55 HA3 -0.35 0.19 0.53 -0.51 4.01 3.87 2ysqA2 TRP 56 H 0.01 0.22 0.20 -0.55 7.97 7.85 2ysqA2 TRP 56 HA -0.10 0.08 1.00 -0.75 4.62 4.84 2ysqA2 TRP 56 HB2 -0.03 -0.04 0.09 -0.04 3.23 3.22 2ysqA2 TRP 56 HB3 0.06 0.04 0.02 -0.04 3.23 3.31 2ysqA2 TRP 56 HD1 0.13 0.05 -0.01 -0.04 7.22 7.35 2ysqA2 TRP 56 HE1 0.47 0.03 -0.04 -0.04 10.20 10.61 2ysqA2 TRP 56 HE3 0.24 0.09 -0.20 -0.04 7.59 7.68 2ysqA2 TRP 56 HZ2 0.14 0.02 -0.04 -0.04 7.44 7.52 2ysqA2 TRP 56 HZ3 0.26 0.03 -0.29 -0.04 7.13 7.09 2ysqA2 TRP 56 HH2 0.15 -0.00 -0.05 -0.04 7.19 7.24 2ysqA2 PHE 57 H 0.52 0.43 0.28 -0.55 8.34 9.02 2ysqA2 PHE 57 HA 0.30 0.20 0.77 -0.75 4.62 5.13 2ysqA2 PHE 57 HB2 0.32 0.07 -0.04 -0.04 3.15 3.47 2ysqA2 PHE 57 HB3 0.12 -0.05 -0.33 -0.04 3.06 2.77 2ysqA2 PHE 57 HD2 0.01 -0.00 -0.20 -0.04 7.28 7.05 2ysqA2 PHE 57 HE2 0.14 -0.00 -0.49 -0.04 7.38 6.99 2ysqA2 PHE 57 HZ 0.35 0.01 -0.29 -0.04 7.32 7.35 2ysqA2 PRO 58 HA -0.78 0.09 0.51 -0.51 4.44 3.76 2ysqA2 PRO 58 HB2 -0.36 -0.26 0.04 -0.04 2.28 1.67 2ysqA2 PRO 58 HB3 -0.53 0.09 0.12 -0.04 2.02 1.66 2ysqA2 PRO 58 HG2 0.02 0.03 0.07 -0.04 2.03 2.10 2ysqA2 PRO 58 HG3 -1.01 0.10 0.08 -0.04 2.03 1.16 2ysqA2 PRO 58 HD2 0.45 0.16 0.18 -0.04 3.68 4.43 2ysqA2 PRO 58 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 2ysqA2 ALA 59 H -0.92 0.31 0.19 -0.55 8.40 7.43 2ysqA2 ALA 59 HA -0.55 0.16 0.43 -0.75 4.34 3.64 2ysqA2 ALA 59 HB3 -1.62 0.03 -0.06 -0.04 1.41 -0.29 2ysqA2 SER 60 H -0.36 -0.05 -0.25 -0.55 8.46 7.25 2ysqA2 SER 60 HA -0.08 0.25 0.74 -0.75 4.49 4.65 2ysqA2 SER 60 HB2 -0.16 0.02 0.05 -0.04 3.95 3.81 2ysqA2 SER 60 HB3 -0.07 -0.06 0.07 -0.04 3.93 3.83 2ysqA2 PHE 61 H 0.14 -0.01 -0.20 -0.55 8.34 7.72 2ysqA2 PHE 61 HA 0.11 0.16 0.55 -0.75 4.62 4.69 2ysqA2 PHE 61 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.14 2ysqA2 PHE 61 HB3 0.21 0.01 0.17 -0.04 3.06 3.41 2ysqA2 PHE 61 HD2 0.08 -0.06 -0.21 -0.04 7.28 7.05 2ysqA2 PHE 61 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 2ysqA2 PHE 61 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 2ysqA2 VAL 62 H 0.10 0.35 -1.07 -0.55 8.24 7.08 2ysqA2 VAL 62 HA 0.10 0.07 0.73 -0.75 4.13 4.28 2ysqA2 VAL 62 HB 0.13 -0.08 -0.21 -0.04 2.12 1.93 2ysqA2 VAL 62 HG13 0.24 0.01 -0.37 -0.04 0.97 0.81 2ysqA2 VAL 62 HG23 0.17 0.10 -0.20 -0.04 0.95 0.98 2ysqA2 ARG 63 H 0.07 0.62 0.29 -0.55 8.46 8.89 2ysqA2 ARG 63 HA 0.08 0.19 0.91 -0.75 4.34 4.76 2ysqA2 ARG 63 HB2 0.10 0.02 0.12 -0.04 1.90 2.09 2ysqA2 ARG 63 HB3 0.13 0.08 -0.06 -0.04 1.80 1.91 2ysqA2 ARG 63 HG2 0.04 -0.05 -0.14 -0.04 1.67 1.48 2ysqA2 ARG 63 HG3 0.02 0.01 -0.03 -0.04 1.67 1.63 2ysqA2 ARG 63 HD2 0.06 0.03 0.01 -0.04 3.22 3.28 2ysqA2 ARG 63 HD3 0.07 0.01 0.09 -0.04 3.22 3.35 2ysqA2 LEU 64 H 0.09 0.18 0.17 -0.55 8.37 8.26 2ysqA2 LEU 64 HA -0.09 0.13 0.83 -0.75 4.35 4.47 2ysqA2 LEU 64 HB2 0.08 -0.01 0.16 -0.04 1.64 1.83 2ysqA2 LEU 64 HB3 0.04 0.12 0.01 -0.04 1.64 1.77 2ysqA2 LEU 64 HG 0.15 0.01 -0.11 -0.04 1.64 1.65 2ysqA2 LEU 64 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 2ysqA2 LEU 64 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 2ysqA2 TRP 65 H -0.15 0.32 0.28 -0.55 7.97 7.88 2ysqA2 TRP 65 HA 0.00 0.09 0.46 -0.75 4.62 4.41 2ysqA2 TRP 65 HB2 -0.00 -0.07 0.19 -0.04 3.23 3.30 2ysqA2 TRP 65 HB3 -0.01 -0.01 0.04 -0.04 3.23 3.21 2ysqA2 TRP 65 HD1 -0.00 -0.01 -0.26 -0.04 7.22 6.90 2ysqA2 TRP 65 HE1 -0.03 -0.01 -0.20 -0.04 10.20 9.92 2ysqA2 TRP 65 HE3 -0.02 -0.02 0.03 -0.04 7.59 7.54 2ysqA2 TRP 65 HZ2 -0.05 0.04 -0.11 -0.04 7.44 7.29 2ysqA2 TRP 65 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.04 2ysqA2 TRP 65 HH2 -0.04 -0.01 -0.05 -0.04 7.19 7.05 2ysqA2 VAL 66 H 0.15 0.02 0.07 -0.55 8.24 7.93 2ysqA2 VAL 66 HA 0.10 0.09 0.54 -0.75 4.13 4.11 2ysqA2 VAL 66 HB 0.04 0.01 0.01 -0.04 2.12 2.14 2ysqA2 VAL 66 HG13 0.09 -0.00 0.05 -0.04 0.97 1.07 2ysqA2 VAL 66 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2ysqA2 ASN 67 H 0.05 0.23 0.18 -0.55 8.53 8.44 2ysqA2 ASN 67 HA 0.04 0.05 0.52 -0.75 4.76 4.61 2ysqA2 ASN 67 HB2 0.06 0.20 -0.10 -0.04 2.88 3.00 2ysqA2 ASN 67 HB3 0.05 0.04 -0.07 -0.04 2.79 2.78 2ysqA2 ASN 67 HD21 0.03 0.05 -0.09 -0.04 7.03 6.98 2ysqA2 ASN 67 HD22 0.03 0.23 0.05 -0.04 7.74 8.01 2ysqA2 GLN 68 H 0.03 0.19 0.03 -0.55 8.47 8.17 2ysqA2 GLN 68 HA 0.02 0.23 0.89 -0.75 4.36 4.75 2ysqA2 GLN 68 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 2ysqA2 GLN 68 HB3 0.02 0.01 0.17 -0.04 2.02 2.18 2ysqA2 GLN 68 HG2 0.01 -0.00 0.07 -0.04 2.40 2.44 2ysqA2 GLN 68 HG3 0.01 -0.01 0.09 -0.04 2.39 2.44 2ysqA2 GLN 68 HE21 0.01 0.01 0.07 -0.04 6.97 7.02 2ysqA2 GLN 68 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 2ysqA2 GLU 69 H 0.02 0.24 -0.25 -0.55 8.60 8.07 2ysqA2 GLU 69 HA 0.02 0.17 0.84 -0.75 4.29 4.56 2ysqA2 GLU 69 HB2 0.02 0.06 -0.11 -0.04 2.09 2.03 2ysqA2 GLU 69 HB3 0.02 0.02 0.10 -0.04 1.99 2.10 2ysqA2 GLU 69 HG2 0.02 -0.22 -0.19 -0.04 2.34 1.90 2ysqA2 GLU 69 HG3 0.02 0.05 0.00 -0.04 2.34 2.37 2ysqA2 ASP 70 H 0.01 0.22 0.01 -0.55 8.40 8.09 2ysqA2 ASP 70 HA 0.01 0.18 0.56 -0.75 4.63 4.62 2ysqA2 ASP 70 HB2 0.01 -0.00 0.10 -0.04 2.71 2.77 2ysqA2 ASP 70 HB3 0.01 0.01 0.18 -0.04 2.70 2.86 2ysqA2 GLU 71 H 0.02 0.39 -0.87 -0.55 8.60 7.59 2ysqA2 GLU 71 HA 0.01 0.19 0.75 -0.75 4.29 4.49 2ysqA2 GLU 71 HB2 0.01 -0.07 -0.05 -0.04 2.09 1.94 2ysqA2 GLU 71 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 2ysqA2 GLU 71 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2ysqA2 GLU 71 HG3 0.01 0.01 0.10 -0.04 2.34 2.43 2ysqA2 VAL 72 H 0.01 0.25 -0.48 -0.55 8.24 7.48 2ysqA2 VAL 72 HA 0.01 0.08 0.67 -0.75 4.13 4.14 2ysqA2 VAL 72 HB 0.01 -0.02 -0.04 -0.04 2.12 2.03 2ysqA2 VAL 72 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 2ysqA2 VAL 72 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 2ysqA2 GLU 73 H 0.01 0.11 0.12 -0.55 8.60 8.29 2ysqA2 GLU 73 HA 0.01 0.12 0.65 -0.75 4.29 4.30 2ysqA2 GLU 73 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 2ysqA2 GLU 73 HB3 0.01 -0.01 0.07 -0.04 1.99 2.01 2ysqA2 GLU 73 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 2ysqA2 GLU 73 HG3 0.00 0.03 -0.18 -0.04 2.34 2.15 2ysqA2 GLU 74 H 0.00 0.17 0.21 -0.55 8.60 8.44 2ysqA2 GLU 74 HA 0.00 0.20 0.88 -0.75 4.29 4.62 2ysqA2 GLU 74 HB2 0.00 0.05 -0.08 -0.04 2.09 2.01 2ysqA2 GLU 74 HB3 -0.00 0.00 -0.01 -0.04 1.99 1.94 2ysqA2 GLU 74 HG2 -0.00 0.03 0.07 -0.04 2.34 2.40 2ysqA2 GLU 74 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.31 2ysqA2 GLY 75 H -0.00 0.12 0.00 -0.55 8.43 8.00 2ysqA2 GLY 75 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 2ysqA2 GLY 75 HA3 -0.00 0.13 0.60 -0.51 4.01 4.22 2ysqA2 SER 76 H -0.01 0.26 0.22 -0.55 8.46 8.39 2ysqA2 SER 76 HA -0.01 0.15 0.51 -0.75 4.49 4.39 2ysqA2 SER 76 HB2 -0.01 -0.05 0.15 -0.04 3.95 4.00 2ysqA2 SER 76 HB3 -0.01 0.13 -0.18 -0.04 3.93 3.83 2ysqA2 GLY 77 H -0.01 0.16 0.12 -0.55 8.43 8.15 2ysqA2 GLY 77 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2ysqA2 GLY 77 HA3 -0.01 0.15 0.57 -0.51 4.01 4.21 2ysqA2 PRO 78 HA -0.01 0.03 0.46 -0.51 4.44 4.41 2ysqA2 PRO 78 HB2 -0.01 0.07 -0.05 -0.04 2.28 2.25 2ysqA2 PRO 78 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2ysqA2 PRO 78 HG2 -0.01 0.06 -0.02 -0.04 2.03 2.02 2ysqA2 PRO 78 HG3 -0.02 0.04 0.04 -0.04 2.03 2.05 2ysqA2 PRO 78 HD2 -0.01 0.13 0.22 -0.04 3.68 3.97 2ysqA2 PRO 78 HD3 -0.02 0.10 0.16 -0.04 3.65 3.85 2ysqA2 SER 79 H -0.01 0.06 0.18 -0.55 8.46 8.14 2ysqA2 SER 79 HA -0.01 0.25 0.95 -0.75 4.49 4.93 2ysqA2 SER 79 HB2 -0.01 0.00 0.02 -0.04 3.95 3.92 2ysqA2 SER 79 HB3 -0.01 0.07 -0.00 -0.04 3.93 3.95 2ysqA2 SER 80 H -0.01 0.06 0.21 -0.55 8.46 8.17 2ysqA2 SER 80 HA -0.01 0.26 0.90 -0.75 4.49 4.89 2ysqA2 SER 80 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.88 2ysqA2 SER 80 HB3 -0.01 0.01 0.00 -0.04 3.93 3.90 2ysqA2 GLY 81 H -0.01 0.12 0.06 -0.55 8.43 8.06 2ysqA2 GLY 81 HA2 -0.01 0.08 0.17 -0.51 4.01 3.74 2ysqA2 GLY 81 HA3 -0.01 0.17 0.34 -0.51 4.01 3.99