============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 17 1.040 -10.008 -7.023 6.984 -99.200 -91.000 TRP6 17 1.020 -11.474 -7.054 8.832 -99.200 -91.000 HIS 19 0.900 -3.016 -0.604 6.785 -99.200 -91.000 PHE 29 1.000 -5.094 0.168 2.285 -99.200 -91.000 TRP 45 1.040 5.128 -6.785 5.370 -99.200 -91.000 TRP6 45 1.020 3.544 -5.051 5.591 -99.200 -91.000 TRP 46 1.040 2.910 -9.051 -1.830 -99.200 -91.000 TRP6 46 1.020 0.748 -9.949 -2.130 -99.200 -91.000 TRP 47 1.040 4.966 0.651 -4.004 -99.200 -91.000 TRP6 47 1.020 6.057 2.042 -2.442 -99.200 -91.000 TRP 56 1.040 4.130 -0.016 3.769 -99.200 -91.000 TRP6 56 1.020 4.998 -1.867 4.946 -99.200 -91.000 PHE 57 1.000 -1.425 -3.448 -1.418 -99.200 -91.000 PHE 61 1.000 -6.047 -5.135 8.406 -99.200 -91.000 TRP 65 1.040 -9.315 -7.462 -7.937 -99.200 -91.000 TRP6 65 1.020 -8.516 -6.034 -9.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA19 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 2ysqA19 GLY 1 HA3 -0.00 -0.03 0.15 -0.51 4.01 3.61 2ysqA19 SER 2 H -0.00 0.17 0.07 -0.55 8.46 8.16 2ysqA19 SER 2 HA -0.00 0.13 0.77 -0.75 4.49 4.63 2ysqA19 SER 2 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.89 2ysqA19 SER 2 HB3 0.00 0.10 -0.13 -0.04 3.93 3.86 2ysqA19 SER 3 H -0.00 0.30 0.18 -0.55 8.46 8.39 2ysqA19 SER 3 HA -0.00 0.10 0.55 -0.75 4.49 4.38 2ysqA19 SER 3 HB2 -0.00 -0.04 -0.17 -0.04 3.95 3.70 2ysqA19 SER 3 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 2ysqA19 GLY 4 H -0.00 0.27 0.20 -0.55 8.43 8.34 2ysqA19 GLY 4 HA2 -0.00 0.07 0.39 -0.51 4.01 3.95 2ysqA19 GLY 4 HA3 0.00 0.10 0.39 -0.51 4.01 4.00 2ysqA19 SER 5 H 0.00 0.19 0.16 -0.55 8.46 8.27 2ysqA19 SER 5 HA 0.00 0.19 0.93 -0.75 4.49 4.86 2ysqA19 SER 5 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2ysqA19 SER 5 HB3 0.00 -0.09 -0.03 -0.04 3.93 3.76 2ysqA19 SER 6 H 0.00 0.06 0.15 -0.55 8.46 8.12 2ysqA19 SER 6 HA 0.01 0.24 0.89 -0.75 4.49 4.88 2ysqA19 SER 6 HB2 0.01 0.04 0.05 -0.04 3.95 4.00 2ysqA19 SER 6 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2ysqA19 GLY 7 H 0.00 0.02 0.04 -0.55 8.43 7.94 2ysqA19 GLY 7 HA2 0.01 0.02 0.42 -0.51 4.01 3.96 2ysqA19 GLY 7 HA3 0.01 0.15 0.45 -0.51 4.01 4.11 2ysqA19 ASP 8 H 0.00 0.18 0.08 -0.55 8.40 8.11 2ysqA19 ASP 8 HA -0.00 0.26 0.89 -0.75 4.63 5.02 2ysqA19 ASP 8 HB2 -0.01 -0.07 0.05 -0.04 2.71 2.64 2ysqA19 ASP 8 HB3 -0.01 0.05 0.13 -0.04 2.70 2.82 2ysqA19 SER 9 H 0.00 0.09 -0.35 -0.55 8.46 7.66 2ysqA19 SER 9 HA 0.01 0.05 0.25 -0.75 4.49 4.04 2ysqA19 SER 9 HB2 -0.01 -0.05 -0.36 -0.04 3.95 3.49 2ysqA19 SER 9 HB3 -0.03 0.12 0.29 -0.04 3.93 4.28 2ysqA19 ILE 10 H 0.00 -0.15 -0.13 -0.55 8.25 7.42 2ysqA19 ILE 10 HA -0.03 0.07 0.29 -0.75 4.18 3.75 2ysqA19 ILE 10 HB 0.02 -0.02 0.03 -0.04 1.89 1.88 2ysqA19 ILE 10 HG12 0.02 0.08 -0.00 -0.04 1.49 1.54 2ysqA19 ILE 10 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 2ysqA19 ILE 10 HG23 -0.00 0.05 -0.09 -0.04 0.93 0.84 2ysqA19 ILE 10 HD13 0.02 -0.08 0.06 -0.04 0.88 0.83 2ysqA19 VAL 11 H -0.08 0.14 0.20 -0.55 8.24 7.95 2ysqA19 VAL 11 HA -0.09 0.15 0.82 -0.75 4.13 4.26 2ysqA19 VAL 11 HB -0.21 -0.04 0.08 -0.04 2.12 1.90 2ysqA19 VAL 11 HG13 -0.17 -0.03 -0.04 -0.04 0.97 0.69 2ysqA19 VAL 11 HG23 -0.16 0.03 0.02 -0.04 0.95 0.80 2ysqA19 SER 12 H -0.29 0.21 0.21 -0.55 8.46 8.04 2ysqA19 SER 12 HA -0.43 0.14 0.98 -0.75 4.49 4.42 2ysqA19 SER 12 HB2 -1.62 -0.00 0.06 -0.04 3.95 2.35 2ysqA19 SER 12 HB3 -1.75 0.05 -0.04 -0.04 3.93 2.15 2ysqA19 ALA 13 H -0.47 0.34 0.17 -0.55 8.40 7.89 2ysqA19 ALA 13 HA -0.47 0.18 0.84 -0.75 4.34 4.14 2ysqA19 ALA 13 HB3 0.07 0.01 -0.21 -0.04 1.41 1.23 2ysqA19 GLU 14 H -0.03 0.47 0.06 -0.55 8.60 8.56 2ysqA19 GLU 14 HA 0.01 0.18 0.98 -0.75 4.29 4.71 2ysqA19 GLU 14 HB2 0.44 0.02 -0.08 -0.04 2.09 2.43 2ysqA19 GLU 14 HB3 0.22 0.12 0.09 -0.04 1.99 2.38 2ysqA19 GLU 14 HG2 0.06 -0.08 -0.60 -0.04 2.34 1.67 2ysqA19 GLU 14 HG3 0.09 0.09 -0.13 -0.04 2.34 2.36 2ysqA19 ALA 15 H -0.09 0.49 0.12 -0.55 8.40 8.38 2ysqA19 ALA 15 HA 0.03 0.11 0.53 -0.75 4.34 4.26 2ysqA19 ALA 15 HB3 -0.05 0.04 0.00 -0.04 1.41 1.37 2ysqA19 VAL 16 H 0.11 0.29 0.33 -0.55 8.24 8.43 2ysqA19 VAL 16 HA -0.10 0.15 0.75 -0.75 4.13 4.18 2ysqA19 VAL 16 HB -0.33 -0.00 0.02 -0.04 2.12 1.77 2ysqA19 VAL 16 HG13 -0.02 0.07 -0.03 -0.04 0.97 0.95 2ysqA19 VAL 16 HG23 -0.23 -0.01 -0.15 -0.04 0.95 0.53 2ysqA19 TRP 17 H 0.26 0.30 0.10 -0.55 7.97 8.08 2ysqA19 TRP 17 HA -0.04 0.15 0.88 -0.75 4.62 4.85 2ysqA19 TRP 17 HB2 -0.30 0.00 0.18 -0.04 3.23 3.07 2ysqA19 TRP 17 HB3 -0.49 0.04 -0.06 -0.04 3.23 2.68 2ysqA19 TRP 17 HD1 -0.31 -0.05 -0.06 -0.04 7.22 6.76 2ysqA19 TRP 17 HE1 -0.22 0.03 -0.04 -0.04 10.20 9.93 2ysqA19 TRP 17 HE3 -0.16 -0.01 0.02 -0.04 7.59 7.40 2ysqA19 TRP 17 HZ2 -0.14 0.00 -0.02 -0.04 7.44 7.25 2ysqA19 TRP 17 HZ3 -0.08 -0.01 0.01 -0.04 7.13 7.01 2ysqA19 TRP 17 HH2 -0.09 -0.00 -0.01 -0.04 7.19 7.05 2ysqA19 ASP 18 H 0.21 0.20 0.10 -0.55 8.40 8.36 2ysqA19 ASP 18 HA 0.19 -0.07 0.31 -0.75 4.63 4.32 2ysqA19 ASP 18 HB2 0.09 0.03 0.12 -0.04 2.71 2.91 2ysqA19 ASP 18 HB3 0.10 -0.00 0.19 -0.04 2.70 2.95 2ysqA19 HIS 19 H 0.08 0.19 0.18 -0.55 8.41 8.31 2ysqA19 HIS 19 HA -0.11 0.14 0.84 -0.75 4.63 4.75 2ysqA19 HIS 19 HB2 0.04 0.11 0.09 -0.04 3.26 3.47 2ysqA19 HIS 19 HB3 -1.60 -0.04 0.27 -0.04 3.20 1.79 2ysqA19 HIS 19 HD2 -0.49 0.03 -0.01 -0.04 6.97 6.45 2ysqA19 HIS 19 HE1 -0.22 -0.02 0.06 -0.04 7.75 7.53 2ysqA19 VAL 20 H -0.14 0.30 -0.19 -0.55 8.24 7.65 2ysqA19 VAL 20 HA -0.26 -0.01 0.80 -0.75 4.13 3.91 2ysqA19 VAL 20 HB -0.08 -0.01 0.02 -0.04 2.12 2.01 2ysqA19 VAL 20 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.67 2ysqA19 VAL 20 HG23 -0.04 0.01 0.06 -0.04 0.95 0.93 2ysqA19 THR 21 H -0.39 0.36 -0.08 -0.55 8.28 7.61 2ysqA19 THR 21 HA -0.15 0.16 0.85 -0.75 4.39 4.49 2ysqA19 THR 21 HB -0.29 0.06 -0.13 -0.04 4.32 3.92 2ysqA19 THR 21 HG23 -0.71 0.02 -0.05 -0.04 1.22 0.44 2ysqA19 MET 22 H -0.07 0.21 -0.08 -0.55 8.47 7.98 2ysqA19 MET 22 HA -0.01 0.42 0.72 -0.75 4.52 4.89 2ysqA19 MET 22 HB2 -0.03 -0.03 0.03 -0.04 2.15 2.08 2ysqA19 MET 22 HB3 -0.01 0.06 0.12 -0.04 2.03 2.17 2ysqA19 MET 22 HG2 -0.03 -0.01 -0.14 -0.04 2.63 2.41 2ysqA19 MET 22 HG3 -0.01 -0.02 -0.03 -0.04 2.56 2.45 2ysqA19 MET 22 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 2ysqA19 ALA 23 H -0.02 0.11 -0.49 -0.55 8.40 7.46 2ysqA19 ALA 23 HA -0.01 0.08 0.34 -0.75 4.34 4.00 2ysqA19 ALA 23 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 2ysqA19 ASN 24 H 0.02 -0.10 -0.13 -0.55 8.53 7.77 2ysqA19 ASN 24 HA 0.00 0.29 0.87 -0.75 4.76 5.17 2ysqA19 ASN 24 HB2 -0.00 0.00 -0.11 -0.04 2.88 2.73 2ysqA19 ASN 24 HB3 -0.01 -0.17 0.12 -0.04 2.79 2.70 2ysqA19 ASN 24 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 2ysqA19 ASN 24 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 2ysqA19 ARG 25 H 0.03 -0.14 0.18 -0.55 8.46 7.97 2ysqA19 ARG 25 HA 0.04 0.31 0.90 -0.75 4.34 4.83 2ysqA19 ARG 25 HB2 -0.05 -0.07 0.07 -0.04 1.90 1.81 2ysqA19 ARG 25 HB3 0.00 -0.01 0.02 -0.04 1.80 1.76 2ysqA19 ARG 25 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 2ysqA19 ARG 25 HG3 0.03 0.10 0.04 -0.04 1.67 1.80 2ysqA19 ARG 25 HD2 0.00 0.25 -0.56 -0.04 3.22 2.87 2ysqA19 ARG 25 HD3 -0.02 -0.11 -0.20 -0.04 3.22 2.85 2ysqA19 GLU 26 H 0.12 -0.23 0.18 -0.55 8.60 8.11 2ysqA19 GLU 26 HA 0.63 -0.02 0.46 -0.75 4.29 4.61 2ysqA19 GLU 26 HB2 0.10 -0.18 0.17 -0.04 2.09 2.14 2ysqA19 GLU 26 HB3 0.09 0.17 0.06 -0.04 1.99 2.27 2ysqA19 GLU 26 HG2 0.21 -0.01 0.07 -0.04 2.34 2.56 2ysqA19 GLU 26 HG3 0.58 0.07 0.10 -0.04 2.34 3.05 2ysqA19 LEU 27 H 0.33 0.10 0.32 -0.55 8.37 8.58 2ysqA19 LEU 27 HA 0.09 0.09 0.50 -0.75 4.35 4.26 2ysqA19 LEU 27 HB2 0.06 -0.14 -0.03 -0.04 1.64 1.49 2ysqA19 LEU 27 HB3 0.23 0.10 -0.10 -0.04 1.64 1.82 2ysqA19 LEU 27 HG 0.27 0.09 -0.49 -0.04 1.64 1.46 2ysqA19 LEU 27 HD13 0.03 -0.02 -0.35 -0.04 0.93 0.55 2ysqA19 LEU 27 HD23 0.07 -0.02 -0.42 -0.04 0.89 0.47 2ysqA19 ALA 28 H 0.03 0.15 0.17 -0.55 8.40 8.20 2ysqA19 ALA 28 HA -0.34 0.31 0.98 -0.75 4.34 4.54 2ysqA19 ALA 28 HB3 -0.10 -0.03 -0.10 -0.04 1.41 1.14 2ysqA19 PHE 29 H -0.62 0.69 0.14 -0.55 8.34 7.99 2ysqA19 PHE 29 HA 0.01 0.12 0.62 -0.75 4.62 4.63 2ysqA19 PHE 29 HB2 0.01 -0.02 -0.01 -0.04 3.15 3.09 2ysqA19 PHE 29 HB3 -0.00 0.05 -0.24 -0.04 3.06 2.83 2ysqA19 PHE 29 HD2 0.07 -0.02 -0.47 -0.04 7.28 6.81 2ysqA19 PHE 29 HE2 0.22 0.05 -0.02 -0.04 7.38 7.59 2ysqA19 PHE 29 HZ 0.12 -0.02 0.01 -0.04 7.32 7.38 2ysqA19 LYS 30 H 0.22 0.15 0.09 -0.55 8.42 8.32 2ysqA19 LYS 30 HA 0.13 0.14 0.85 -0.75 4.32 4.68 2ysqA19 LYS 30 HB2 0.06 0.05 0.03 -0.04 1.87 1.97 2ysqA19 LYS 30 HB3 0.07 0.02 -0.09 -0.04 1.79 1.75 2ysqA19 LYS 30 HG2 0.07 -0.02 -0.03 -0.04 1.46 1.44 2ysqA19 LYS 30 HG3 0.08 -0.10 -0.32 -0.04 1.46 1.08 2ysqA19 LYS 30 HD2 0.04 0.14 -0.16 -0.04 1.69 1.67 2ysqA19 LYS 30 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 2ysqA19 LYS 30 HE2 0.03 0.02 -0.05 -0.04 2.99 2.94 2ysqA19 LYS 30 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 2ysqA19 ALA 31 H 0.10 0.10 0.03 -0.55 8.40 8.08 2ysqA19 ALA 31 HA 0.11 0.15 0.07 -0.75 4.34 3.91 2ysqA19 ALA 31 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 2ysqA19 GLY 32 H 0.05 0.43 0.36 -0.55 8.43 8.72 2ysqA19 GLY 32 HA2 0.02 0.00 0.34 -0.51 4.01 3.86 2ysqA19 GLY 32 HA3 0.02 0.12 0.77 -0.51 4.01 4.42 2ysqA19 ASP 33 H 0.05 0.33 0.01 -0.55 8.40 8.25 2ysqA19 ASP 33 HA 0.02 0.05 0.43 -0.75 4.63 4.38 2ysqA19 ASP 33 HB2 0.06 0.06 0.15 -0.04 2.71 2.93 2ysqA19 ASP 33 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.65 2ysqA19 VAL 34 H -0.01 0.11 0.20 -0.55 8.24 7.99 2ysqA19 VAL 34 HA -0.06 0.22 0.96 -0.75 4.13 4.50 2ysqA19 VAL 34 HB 0.05 -0.06 0.14 -0.04 2.12 2.21 2ysqA19 VAL 34 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 2ysqA19 VAL 34 HG23 0.19 0.03 -0.04 -0.04 0.95 1.09 2ysqA19 ILE 35 H -0.32 0.40 0.12 -0.55 8.25 7.89 2ysqA19 ILE 35 HA -0.28 0.16 0.85 -0.75 4.18 4.16 2ysqA19 ILE 35 HB -1.25 -0.00 -0.04 -0.04 1.89 0.55 2ysqA19 ILE 35 HG12 -0.54 0.01 -0.30 -0.04 1.49 0.62 2ysqA19 ILE 35 HG13 -0.53 -0.09 -0.66 -0.04 1.21 -0.11 2ysqA19 ILE 35 HG23 -0.77 0.00 -0.24 -0.04 0.93 -0.12 2ysqA19 ILE 35 HD13 -1.55 -0.00 -0.23 -0.04 0.88 -0.95 2ysqA19 LYS 36 H -0.11 0.37 0.12 -0.55 8.42 8.25 2ysqA19 LYS 36 HA -0.11 0.06 0.56 -0.75 4.32 4.07 2ysqA19 LYS 36 HB2 -0.00 0.02 0.14 -0.04 1.87 1.99 2ysqA19 LYS 36 HB3 0.05 0.01 0.15 -0.04 1.79 1.96 2ysqA19 LYS 36 HG2 0.04 0.02 -0.22 -0.04 1.46 1.27 2ysqA19 LYS 36 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 2ysqA19 LYS 36 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 2ysqA19 LYS 36 HD3 0.05 0.03 -0.03 -0.04 1.68 1.68 2ysqA19 LYS 36 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.91 2ysqA19 LYS 36 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 2ysqA19 VAL 37 H -0.02 0.39 0.30 -0.55 8.24 8.36 2ysqA19 VAL 37 HA 0.32 0.31 0.86 -0.75 4.13 4.87 2ysqA19 VAL 37 HB -0.02 0.13 0.21 -0.04 2.12 2.40 2ysqA19 VAL 37 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 2ysqA19 VAL 37 HG23 0.28 -0.02 -0.18 -0.04 0.95 1.00 2ysqA19 LEU 38 H 0.35 0.36 0.16 -0.55 8.37 8.69 2ysqA19 LEU 38 HA 0.10 0.08 0.48 -0.75 4.35 4.24 2ysqA19 LEU 38 HB2 0.26 -0.07 0.11 -0.04 1.64 1.91 2ysqA19 LEU 38 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.65 2ysqA19 LEU 38 HG 0.42 0.07 -0.12 -0.04 1.64 1.97 2ysqA19 LEU 38 HD13 0.19 0.01 -0.07 -0.04 0.93 1.02 2ysqA19 LEU 38 HD23 0.12 -0.00 -0.10 -0.04 0.89 0.87 2ysqA19 ASP 39 H 0.22 0.15 0.15 -0.55 8.40 8.38 2ysqA19 ASP 39 HA -0.01 0.21 0.68 -0.75 4.63 4.76 2ysqA19 ASP 39 HB2 0.01 0.11 -0.14 -0.04 2.71 2.65 2ysqA19 ASP 39 HB3 0.07 -0.06 0.01 -0.04 2.70 2.67 2ysqA19 ALA 40 H -0.08 0.23 0.01 -0.55 8.40 8.03 2ysqA19 ALA 40 HA 0.07 0.10 0.92 -0.75 4.34 4.68 2ysqA19 ALA 40 HB3 -0.92 0.04 0.01 -0.04 1.41 0.49 2ysqA19 SER 41 H 0.21 0.08 -0.01 -0.55 8.46 8.19 2ysqA19 SER 41 HA 0.08 0.12 0.59 -0.75 4.49 4.53 2ysqA19 SER 41 HB2 0.09 -0.03 0.08 -0.04 3.95 4.05 2ysqA19 SER 41 HB3 0.15 -0.11 0.18 -0.04 3.93 4.11 2ysqA19 ASN 42 H 0.28 0.04 0.12 -0.55 8.53 8.43 2ysqA19 ASN 42 HA 0.19 0.06 0.34 -0.75 4.76 4.60 2ysqA19 ASN 42 HB2 0.41 0.31 0.18 -0.04 2.88 3.74 2ysqA19 ASN 42 HB3 0.33 -0.21 0.11 -0.04 2.79 2.98 2ysqA19 ASN 42 HD21 0.34 -0.01 0.02 -0.04 7.03 7.34 2ysqA19 ASN 42 HD22 0.11 0.02 0.01 -0.04 7.74 7.84 2ysqA19 LYS 43 H 0.17 0.05 0.13 -0.55 8.42 8.22 2ysqA19 LYS 43 HA 0.19 0.24 0.54 -0.75 4.32 4.54 2ysqA19 LYS 43 HB2 0.07 -0.09 0.19 -0.04 1.87 2.00 2ysqA19 LYS 43 HB3 0.03 0.05 -0.00 -0.04 1.79 1.83 2ysqA19 LYS 43 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 2ysqA19 LYS 43 HG3 0.09 0.08 0.04 -0.04 1.46 1.62 2ysqA19 LYS 43 HD2 0.10 0.08 -0.05 -0.04 1.69 1.78 2ysqA19 LYS 43 HD3 0.09 -0.07 0.07 -0.04 1.68 1.73 2ysqA19 LYS 43 HE2 0.06 0.03 0.01 -0.04 2.99 3.04 2ysqA19 LYS 43 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 2ysqA19 ASP 44 H -0.07 0.06 0.01 -0.55 8.40 7.86 2ysqA19 ASP 44 HA -0.63 0.31 0.81 -0.75 4.63 4.36 2ysqA19 ASP 44 HB2 -0.28 0.04 -0.04 -0.04 2.71 2.39 2ysqA19 ASP 44 HB3 -0.55 -0.02 0.10 -0.04 2.70 2.19 2ysqA19 TRP 45 H -0.09 0.22 -0.62 -0.55 7.97 6.94 2ysqA19 TRP 45 HA -0.38 0.14 0.85 -0.75 4.62 4.48 2ysqA19 TRP 45 HB2 0.07 -0.13 0.02 -0.04 3.23 3.14 2ysqA19 TRP 45 HB3 0.23 0.04 -0.03 -0.04 3.23 3.44 2ysqA19 TRP 45 HD1 0.05 -0.06 -0.08 -0.04 7.22 7.09 2ysqA19 TRP 45 HE1 0.04 0.02 -0.03 -0.04 10.20 10.18 2ysqA19 TRP 45 HE3 -0.41 0.10 -0.02 -0.04 7.59 7.22 2ysqA19 TRP 45 HZ2 -0.11 0.01 -0.00 -0.04 7.44 7.30 2ysqA19 TRP 45 HZ3 -1.69 0.01 -0.31 -0.04 7.13 5.10 2ysqA19 TRP 45 HH2 -0.78 0.02 -0.01 -0.04 7.19 6.38 2ysqA19 TRP 46 H -0.19 0.27 0.10 -0.55 7.97 7.60 2ysqA19 TRP 46 HA 0.19 0.14 1.00 -0.75 4.62 5.19 2ysqA19 TRP 46 HB2 -0.27 0.02 -0.08 -0.04 3.23 2.87 2ysqA19 TRP 46 HB3 0.06 0.15 0.13 -0.04 3.23 3.53 2ysqA19 TRP 46 HD1 0.09 0.16 -0.55 -0.04 7.22 6.87 2ysqA19 TRP 46 HE1 0.00 0.36 -0.26 -0.04 10.20 10.26 2ysqA19 TRP 46 HE3 -0.10 0.01 -0.15 -0.04 7.59 7.30 2ysqA19 TRP 46 HZ2 -0.04 0.11 0.02 -0.04 7.44 7.48 2ysqA19 TRP 46 HZ3 -0.03 -0.03 -0.10 -0.04 7.13 6.93 2ysqA19 TRP 46 HH2 -0.04 -0.00 -0.01 -0.04 7.19 7.09 2ysqA19 TRP 47 H 0.54 0.38 0.32 -0.55 7.97 8.66 2ysqA19 TRP 47 HA 0.37 0.05 0.95 -0.75 4.62 5.24 2ysqA19 TRP 47 HB2 0.21 -0.02 0.08 -0.04 3.23 3.46 2ysqA19 TRP 47 HB3 0.19 -0.11 0.21 -0.04 3.23 3.47 2ysqA19 TRP 47 HD1 0.16 -0.19 -0.33 -0.04 7.22 6.82 2ysqA19 TRP 47 HE1 0.11 -0.05 0.00 -0.04 10.20 10.22 2ysqA19 TRP 47 HE3 0.15 -0.05 -0.08 -0.04 7.59 7.57 2ysqA19 TRP 47 HZ2 0.09 0.01 -0.01 -0.04 7.44 7.49 2ysqA19 TRP 47 HZ3 -0.02 -0.02 -0.06 -0.04 7.13 6.99 2ysqA19 TRP 47 HH2 0.05 0.03 -0.03 -0.04 7.19 7.19 2ysqA19 GLY 48 H -0.53 0.59 0.60 -0.55 8.43 8.55 2ysqA19 GLY 48 HA2 0.30 0.44 0.99 -0.51 4.01 5.24 2ysqA19 GLY 48 HA3 0.13 -0.09 0.18 -0.51 4.01 3.73 2ysqA19 GLN 49 H 0.04 0.40 0.20 -0.55 8.47 8.56 2ysqA19 GLN 49 HA 0.12 0.07 0.96 -0.75 4.36 4.75 2ysqA19 GLN 49 HB2 0.36 -0.04 -0.16 -0.04 2.15 2.27 2ysqA19 GLN 49 HB3 0.15 -0.04 0.09 -0.04 2.02 2.17 2ysqA19 GLN 49 HG2 0.16 0.18 -0.07 -0.04 2.40 2.63 2ysqA19 GLN 49 HG3 0.35 -0.02 0.07 -0.04 2.39 2.75 2ysqA19 GLN 49 HE21 0.18 0.01 -0.02 -0.04 6.97 7.11 2ysqA19 GLN 49 HE22 0.10 -0.02 -0.03 -0.04 7.69 7.70 2ysqA19 ILE 50 H 0.04 0.48 0.25 -0.55 8.25 8.47 2ysqA19 ILE 50 HA -0.00 0.12 0.96 -0.75 4.18 4.51 2ysqA19 ILE 50 HB 0.02 0.02 0.06 -0.04 1.89 1.95 2ysqA19 ILE 50 HG12 -0.10 0.17 -0.06 -0.04 1.49 1.47 2ysqA19 ILE 50 HG13 -0.06 -0.10 -0.29 -0.04 1.21 0.71 2ysqA19 ILE 50 HG23 0.01 -0.02 0.11 -0.04 0.93 0.98 2ysqA19 ILE 50 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.65 2ysqA19 ASP 51 H 0.02 0.12 0.18 -0.55 8.40 8.17 2ysqA19 ASP 51 HA 0.04 0.07 0.35 -0.75 4.63 4.33 2ysqA19 ASP 51 HB2 0.03 -0.14 0.18 -0.04 2.71 2.73 2ysqA19 ASP 51 HB3 0.03 0.06 0.05 -0.04 2.70 2.80 2ysqA19 ASP 52 H 0.03 -0.10 -0.11 -0.55 8.40 7.68 2ysqA19 ASP 52 HA 0.04 0.22 0.88 -0.75 4.63 5.03 2ysqA19 ASP 52 HB2 0.03 -0.06 0.06 -0.04 2.71 2.70 2ysqA19 ASP 52 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 2ysqA19 GLU 53 H 0.04 -0.15 -0.01 -0.55 8.60 7.93 2ysqA19 GLU 53 HA 0.05 0.14 0.57 -0.75 4.29 4.30 2ysqA19 GLU 53 HB2 0.04 -0.09 0.04 -0.04 2.09 2.04 2ysqA19 GLU 53 HB3 0.05 0.06 0.03 -0.04 1.99 2.08 2ysqA19 GLU 53 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 2ysqA19 GLU 53 HG3 0.04 -0.10 0.03 -0.04 2.34 2.26 2ysqA19 GLU 54 H 0.06 0.26 0.23 -0.55 8.60 8.60 2ysqA19 GLU 54 HA 0.04 -0.03 0.71 -0.75 4.29 4.26 2ysqA19 GLU 54 HB2 0.17 -0.00 0.02 -0.04 2.09 2.24 2ysqA19 GLU 54 HB3 0.34 0.00 0.12 -0.04 1.99 2.41 2ysqA19 GLU 54 HG2 0.17 -0.08 0.07 -0.04 2.34 2.46 2ysqA19 GLU 54 HG3 0.11 0.14 -0.89 -0.04 2.34 1.65 2ysqA19 GLY 55 H -0.39 0.62 0.34 -0.55 8.43 8.45 2ysqA19 GLY 55 HA2 -0.93 0.03 0.35 -0.51 4.01 2.95 2ysqA19 GLY 55 HA3 -0.24 0.14 0.72 -0.51 4.01 4.12 2ysqA19 TRP 56 H 0.14 0.18 0.23 -0.55 7.97 7.96 2ysqA19 TRP 56 HA -0.32 -0.02 1.19 -0.75 4.62 4.72 2ysqA19 TRP 56 HB2 0.07 0.15 0.04 -0.04 3.23 3.45 2ysqA19 TRP 56 HB3 -0.08 -0.03 0.00 -0.04 3.23 3.09 2ysqA19 TRP 56 HD1 -0.08 -0.12 0.26 -0.04 7.22 7.25 2ysqA19 TRP 56 HE1 -0.04 -0.08 0.10 -0.04 10.20 10.13 2ysqA19 TRP 56 HE3 -0.18 0.03 -0.13 -0.04 7.59 7.27 2ysqA19 TRP 56 HZ2 -0.29 -0.01 0.00 -0.04 7.44 7.10 2ysqA19 TRP 56 HZ3 -2.64 -0.02 -0.05 -0.04 7.13 4.37 2ysqA19 TRP 56 HH2 -1.43 0.01 -0.02 -0.04 7.19 5.70 2ysqA19 PHE 57 H 0.10 0.29 0.18 -0.55 8.34 8.36 2ysqA19 PHE 57 HA -0.05 0.26 0.97 -0.75 4.62 5.04 2ysqA19 PHE 57 HB2 0.09 0.08 -0.06 -0.04 3.15 3.22 2ysqA19 PHE 57 HB3 0.03 -0.04 -0.21 -0.04 3.06 2.80 2ysqA19 PHE 57 HD2 -0.12 0.01 -0.27 -0.04 7.28 6.85 2ysqA19 PHE 57 HE2 0.03 0.09 -0.41 -0.04 7.38 7.05 2ysqA19 PHE 57 HZ 0.14 0.01 -0.24 -0.04 7.32 7.19 2ysqA19 PRO 58 HA -1.11 0.09 0.53 -0.51 4.44 3.44 2ysqA19 PRO 58 HB2 -0.65 -0.16 0.06 -0.04 2.28 1.49 2ysqA19 PRO 58 HB3 -0.82 0.08 0.13 -0.04 2.02 1.37 2ysqA19 PRO 58 HG2 -0.43 -0.01 0.13 -0.04 2.03 1.68 2ysqA19 PRO 58 HG3 -1.51 0.09 0.10 -0.04 2.03 0.67 2ysqA19 PRO 58 HD2 0.27 0.15 0.22 -0.04 3.68 4.28 2ysqA19 PRO 58 HD3 -0.29 0.19 0.21 -0.04 3.65 3.72 2ysqA19 ALA 59 H -1.05 0.35 0.22 -0.55 8.40 7.37 2ysqA19 ALA 59 HA -0.50 0.13 0.40 -0.75 4.34 3.62 2ysqA19 ALA 59 HB3 -1.47 0.01 -0.01 -0.04 1.41 -0.10 2ysqA19 SER 60 H -0.52 -0.02 -0.45 -0.55 8.46 6.92 2ysqA19 SER 60 HA -0.18 0.21 0.66 -0.75 4.49 4.43 2ysqA19 SER 60 HB2 -0.31 0.01 0.06 -0.04 3.95 3.67 2ysqA19 SER 60 HB3 -0.29 -0.04 0.04 -0.04 3.93 3.59 2ysqA19 PHE 61 H 0.02 0.19 -0.29 -0.55 8.34 7.70 2ysqA19 PHE 61 HA 0.17 0.20 0.79 -0.75 4.62 5.03 2ysqA19 PHE 61 HB2 -0.13 0.01 0.09 -0.04 3.15 3.08 2ysqA19 PHE 61 HB3 0.24 0.04 0.24 -0.04 3.06 3.53 2ysqA19 PHE 61 HD2 -0.04 -0.00 -0.37 -0.04 7.28 6.82 2ysqA19 PHE 61 HE2 -0.18 0.03 -0.11 -0.04 7.38 7.08 2ysqA19 PHE 61 HZ -0.31 0.00 -0.05 -0.04 7.32 6.93 2ysqA19 VAL 62 H 0.10 0.30 -0.61 -0.55 8.24 7.48 2ysqA19 VAL 62 HA 0.13 0.04 0.74 -0.75 4.13 4.28 2ysqA19 VAL 62 HB 0.09 -0.05 -0.28 -0.04 2.12 1.83 2ysqA19 VAL 62 HG13 0.17 0.03 -0.35 -0.04 0.97 0.78 2ysqA19 VAL 62 HG23 0.16 0.03 -0.16 -0.04 0.95 0.95 2ysqA19 ARG 63 H 0.07 0.47 0.22 -0.55 8.46 8.67 2ysqA19 ARG 63 HA 0.08 0.16 0.98 -0.75 4.34 4.80 2ysqA19 ARG 63 HB2 0.07 -0.01 0.17 -0.04 1.90 2.09 2ysqA19 ARG 63 HB3 0.08 0.12 0.06 -0.04 1.80 2.02 2ysqA19 ARG 63 HG2 0.08 -0.09 -0.20 -0.04 1.67 1.42 2ysqA19 ARG 63 HG3 0.04 -0.00 -0.02 -0.04 1.67 1.65 2ysqA19 ARG 63 HD2 0.06 0.04 0.08 -0.04 3.22 3.36 2ysqA19 ARG 63 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.21 2ysqA19 LEU 64 H 0.10 0.16 0.18 -0.55 8.37 8.27 2ysqA19 LEU 64 HA -0.01 0.07 0.43 -0.75 4.35 4.08 2ysqA19 LEU 64 HB2 0.10 0.04 0.14 -0.04 1.64 1.89 2ysqA19 LEU 64 HB3 0.08 -0.03 0.12 -0.04 1.64 1.78 2ysqA19 LEU 64 HG 0.21 0.02 0.06 -0.04 1.64 1.89 2ysqA19 LEU 64 HD13 0.14 0.01 0.02 -0.04 0.93 1.07 2ysqA19 LEU 64 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.84 2ysqA19 TRP 65 H 0.09 0.26 0.22 -0.55 7.97 7.99 2ysqA19 TRP 65 HA 0.02 0.16 0.57 -0.75 4.62 4.61 2ysqA19 TRP 65 HB2 0.02 0.01 0.21 -0.04 3.23 3.42 2ysqA19 TRP 65 HB3 0.01 -0.02 0.24 -0.04 3.23 3.41 2ysqA19 TRP 65 HD1 0.01 0.10 -0.19 -0.04 7.22 7.10 2ysqA19 TRP 65 HE1 -0.02 -0.01 -0.25 -0.04 10.20 9.88 2ysqA19 TRP 65 HE3 0.00 0.00 0.04 -0.04 7.59 7.59 2ysqA19 TRP 65 HZ2 -0.02 -0.01 -0.11 -0.04 7.44 7.26 2ysqA19 TRP 65 HZ3 -0.00 0.01 -0.04 -0.04 7.13 7.06 2ysqA19 TRP 65 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.06 2ysqA19 VAL 66 H 0.17 0.24 -0.92 -0.55 8.24 7.17 2ysqA19 VAL 66 HA 0.10 0.16 0.90 -0.75 4.13 4.54 2ysqA19 VAL 66 HB 0.08 -0.03 -0.01 -0.04 2.12 2.12 2ysqA19 VAL 66 HG13 0.05 0.01 -0.19 -0.04 0.97 0.80 2ysqA19 VAL 66 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.79 2ysqA19 ASN 67 H 0.05 0.21 0.11 -0.55 8.53 8.35 2ysqA19 ASN 67 HA 0.04 0.20 0.95 -0.75 4.76 5.20 2ysqA19 ASN 67 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 2ysqA19 ASN 67 HB3 0.02 -0.02 -0.06 -0.04 2.79 2.69 2ysqA19 ASN 67 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.91 2ysqA19 ASN 67 HD22 0.03 0.02 -0.09 -0.04 7.74 7.66 2ysqA19 GLN 68 H 0.03 0.33 0.13 -0.55 8.47 8.41 2ysqA19 GLN 68 HA 0.02 0.02 0.43 -0.75 4.36 4.07 2ysqA19 GLN 68 HB2 0.03 0.17 -0.30 -0.04 2.15 2.01 2ysqA19 GLN 68 HB3 0.02 0.02 -0.15 -0.04 2.02 1.88 2ysqA19 GLN 68 HG2 0.02 0.03 -0.00 -0.04 2.40 2.40 2ysqA19 GLN 68 HG3 0.02 -0.08 0.06 -0.04 2.39 2.34 2ysqA19 GLN 68 HE21 0.02 0.00 0.05 -0.04 6.97 7.00 2ysqA19 GLN 68 HE22 0.01 -0.01 0.06 -0.04 7.69 7.72 2ysqA19 GLU 69 H 0.01 0.14 0.14 -0.55 8.60 8.34 2ysqA19 GLU 69 HA 0.01 0.03 0.35 -0.75 4.29 3.93 2ysqA19 GLU 69 HB2 0.02 -0.05 -0.31 -0.04 2.09 1.71 2ysqA19 GLU 69 HB3 0.02 0.17 0.38 -0.04 1.99 2.51 2ysqA19 GLU 69 HG2 0.01 -0.03 0.10 -0.04 2.34 2.38 2ysqA19 GLU 69 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2ysqA19 ASP 70 H 0.01 0.04 -0.10 -0.55 8.40 7.80 2ysqA19 ASP 70 HA 0.01 0.26 0.68 -0.75 4.63 4.83 2ysqA19 ASP 70 HB2 0.01 -0.02 -0.09 -0.04 2.71 2.57 2ysqA19 ASP 70 HB3 0.01 -0.01 0.09 -0.04 2.70 2.75 2ysqA19 GLU 71 H 0.01 0.20 -0.61 -0.55 8.60 7.65 2ysqA19 GLU 71 HA 0.00 0.13 0.86 -0.75 4.29 4.54 2ysqA19 GLU 71 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2ysqA19 GLU 71 HB3 0.00 0.11 0.02 -0.04 1.99 2.08 2ysqA19 GLU 71 HG2 0.00 0.06 -0.03 -0.04 2.34 2.33 2ysqA19 GLU 71 HG3 0.01 -0.15 -0.21 -0.04 2.34 1.95 2ysqA19 VAL 72 H 0.00 0.15 0.06 -0.55 8.24 7.90 2ysqA19 VAL 72 HA 0.00 0.09 0.43 -0.75 4.13 3.90 2ysqA19 VAL 72 HB 0.00 0.02 0.12 -0.04 2.12 2.22 2ysqA19 VAL 72 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2ysqA19 VAL 72 HG23 0.00 -0.00 -0.11 -0.04 0.95 0.80 2ysqA19 GLU 73 H 0.00 0.11 0.14 -0.55 8.60 8.31 2ysqA19 GLU 73 HA 0.00 0.15 0.83 -0.75 4.29 4.52 2ysqA19 GLU 73 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 2ysqA19 GLU 73 HB3 0.00 -0.00 0.04 -0.04 1.99 1.99 2ysqA19 GLU 73 HG2 0.00 -0.11 0.09 -0.04 2.34 2.28 2ysqA19 GLU 73 HG3 0.00 0.29 -0.15 -0.04 2.34 2.45 2ysqA19 GLU 74 H 0.00 0.07 0.12 -0.55 8.60 8.25 2ysqA19 GLU 74 HA 0.00 -0.00 0.34 -0.75 4.29 3.87 2ysqA19 GLU 74 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 2ysqA19 GLU 74 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 2ysqA19 GLU 74 HG2 0.00 -0.01 0.07 -0.04 2.34 2.35 2ysqA19 GLU 74 HG3 0.00 -0.01 0.08 -0.04 2.34 2.38 2ysqA19 GLY 75 H 0.00 0.03 0.17 -0.55 8.43 8.08 2ysqA19 GLY 75 HA2 0.00 0.17 0.60 -0.51 4.01 4.27 2ysqA19 GLY 75 HA3 0.00 -0.03 0.35 -0.51 4.01 3.82 2ysqA19 SER 76 H 0.00 -0.01 0.10 -0.55 8.46 8.00 2ysqA19 SER 76 HA 0.00 0.17 0.66 -0.75 4.49 4.56 2ysqA19 SER 76 HB2 0.00 -0.01 0.05 -0.04 3.95 3.96 2ysqA19 SER 76 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 2ysqA19 GLY 77 H 0.00 0.20 -0.00 -0.55 8.43 8.08 2ysqA19 GLY 77 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 2ysqA19 GLY 77 HA3 0.00 0.12 0.51 -0.51 4.01 4.14 2ysqA19 PRO 78 HA 0.00 0.01 0.46 -0.51 4.44 4.40 2ysqA19 PRO 78 HB2 0.00 0.14 0.03 -0.04 2.28 2.40 2ysqA19 PRO 78 HB3 0.00 -0.02 0.11 -0.04 2.02 2.06 2ysqA19 PRO 78 HG2 0.00 0.09 -0.00 -0.04 2.03 2.08 2ysqA19 PRO 78 HG3 0.00 0.01 0.02 -0.04 2.03 2.03 2ysqA19 PRO 78 HD2 0.00 0.18 -0.09 -0.04 3.68 3.72 2ysqA19 PRO 78 HD3 0.00 0.09 0.07 -0.04 3.65 3.77 2ysqA19 SER 79 H 0.00 0.03 0.17 -0.55 8.46 8.11 2ysqA19 SER 79 HA 0.00 0.10 0.44 -0.75 4.49 4.27 2ysqA19 SER 79 HB2 0.00 0.03 0.09 -0.04 3.95 4.02 2ysqA19 SER 79 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2ysqA19 SER 80 H 0.00 0.22 0.20 -0.55 8.46 8.33 2ysqA19 SER 80 HA 0.00 0.13 0.75 -0.75 4.49 4.61 2ysqA19 SER 80 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2ysqA19 SER 80 HB3 0.00 -0.07 0.00 -0.04 3.93 3.82 2ysqA19 GLY 81 H 0.00 0.15 0.04 -0.55 8.43 8.08 2ysqA19 GLY 81 HA2 0.00 0.16 0.41 -0.51 4.01 4.07 2ysqA19 GLY 81 HA3 0.00 0.05 0.19 -0.51 4.01 3.75