============================================================================= 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 -11.912 -6.312 7.093 -99.200 -91.000 TRP6 17 1.020 -12.453 -6.570 9.374 -99.200 -91.000 HIS 19 0.900 -2.902 -0.875 7.124 -99.200 -91.000 PHE 29 1.000 -5.250 0.248 2.138 -99.200 -91.000 TRP 45 1.040 6.572 -4.734 5.804 -99.200 -91.000 TRP6 45 1.020 4.610 -3.853 6.773 -99.200 -91.000 TRP 46 1.040 2.428 -8.631 -1.075 -99.200 -91.000 TRP6 46 1.020 0.519 -9.594 -2.073 -99.200 -91.000 TRP 47 1.040 5.197 0.272 -3.909 -99.200 -91.000 TRP6 47 1.020 5.893 1.546 -2.049 -99.200 -91.000 TRP 56 1.040 6.366 -1.407 1.353 -99.200 -91.000 TRP6 56 1.020 8.250 -0.045 1.756 -99.200 -91.000 PHE 57 1.000 -0.988 -3.435 -0.846 -99.200 -91.000 PHE 61 1.000 -6.226 -5.708 8.486 -99.200 -91.000 TRP 65 1.040 -10.229 -7.411 -7.777 -99.200 -91.000 TRP6 65 1.020 -10.591 -5.780 -9.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA7 GLY 1 HA2 -0.00 -0.00 0.19 -0.51 4.01 3.68 2ysqA7 GLY 1 HA3 -0.01 -0.02 0.15 -0.51 4.01 3.63 2ysqA7 SER 2 H -0.01 0.15 0.08 -0.55 8.46 8.14 2ysqA7 SER 2 HA -0.01 -0.03 0.31 -0.75 4.49 4.01 2ysqA7 SER 2 HB2 -0.01 -0.02 -0.05 -0.04 3.95 3.83 2ysqA7 SER 2 HB3 -0.01 0.19 0.00 -0.04 3.93 4.08 2ysqA7 SER 3 H -0.01 0.13 -0.20 -0.55 8.46 7.84 2ysqA7 SER 3 HA -0.00 0.03 0.40 -0.75 4.49 4.16 2ysqA7 SER 3 HB2 -0.00 0.26 -0.41 -0.04 3.95 3.76 2ysqA7 SER 3 HB3 -0.00 -0.05 -0.17 -0.04 3.93 3.67 2ysqA7 GLY 4 H -0.00 0.23 0.04 -0.55 8.43 8.15 2ysqA7 GLY 4 HA2 -0.00 0.08 0.59 -0.51 4.01 4.18 2ysqA7 GLY 4 HA3 -0.01 0.07 0.22 -0.51 4.01 3.78 2ysqA7 SER 5 H -0.00 0.14 0.06 -0.55 8.46 8.11 2ysqA7 SER 5 HA 0.00 -0.03 0.33 -0.75 4.49 4.04 2ysqA7 SER 5 HB2 0.00 0.07 -0.04 -0.04 3.95 3.94 2ysqA7 SER 5 HB3 0.00 -0.00 0.11 -0.04 3.93 4.00 2ysqA7 SER 6 H -0.00 0.03 0.18 -0.55 8.46 8.13 2ysqA7 SER 6 HA -0.00 0.02 0.41 -0.75 4.49 4.16 2ysqA7 SER 6 HB2 -0.00 0.01 0.17 -0.04 3.95 4.09 2ysqA7 SER 6 HB3 0.00 -0.03 0.21 -0.04 3.93 4.08 2ysqA7 GLY 7 H -0.00 0.13 0.15 -0.55 8.43 8.17 2ysqA7 GLY 7 HA2 0.00 -0.07 0.35 -0.51 4.01 3.78 2ysqA7 GLY 7 HA3 0.00 0.10 0.51 -0.51 4.01 4.11 2ysqA7 ASP 8 H -0.00 0.14 0.02 -0.55 8.40 8.01 2ysqA7 ASP 8 HA -0.01 0.24 0.92 -0.75 4.63 5.02 2ysqA7 ASP 8 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.80 2ysqA7 ASP 8 HB3 -0.01 0.07 0.07 -0.04 2.70 2.78 2ysqA7 SER 9 H -0.01 0.18 -0.08 -0.55 8.46 8.01 2ysqA7 SER 9 HA 0.00 0.05 0.56 -0.75 4.49 4.35 2ysqA7 SER 9 HB2 0.02 0.04 -0.03 -0.04 3.95 3.94 2ysqA7 SER 9 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 2ysqA7 ILE 10 H 0.01 0.12 0.18 -0.55 8.25 8.00 2ysqA7 ILE 10 HA -0.02 0.17 0.61 -0.75 4.18 4.18 2ysqA7 ILE 10 HB 0.01 -0.06 0.17 -0.04 1.89 1.97 2ysqA7 ILE 10 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.45 2ysqA7 ILE 10 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.21 2ysqA7 ILE 10 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 2ysqA7 ILE 10 HD13 0.00 0.05 0.11 -0.04 0.88 1.00 2ysqA7 VAL 11 H -0.05 0.29 0.21 -0.55 8.24 8.14 2ysqA7 VAL 11 HA 0.03 0.15 0.86 -0.75 4.13 4.41 2ysqA7 VAL 11 HB -0.08 0.00 0.05 -0.04 2.12 2.06 2ysqA7 VAL 11 HG13 0.08 -0.03 -0.10 -0.04 0.97 0.87 2ysqA7 VAL 11 HG23 -0.00 0.00 -0.21 -0.04 0.95 0.70 2ysqA7 SER 12 H 0.01 0.18 0.16 -0.55 8.46 8.26 2ysqA7 SER 12 HA -0.23 0.14 1.09 -0.75 4.49 4.73 2ysqA7 SER 12 HB2 -0.84 0.07 -0.06 -0.04 3.95 3.08 2ysqA7 SER 12 HB3 -0.27 0.02 -0.09 -0.04 3.93 3.55 2ysqA7 ALA 13 H -0.27 0.43 0.26 -0.55 8.40 8.27 2ysqA7 ALA 13 HA -0.13 0.29 0.94 -0.75 4.34 4.69 2ysqA7 ALA 13 HB3 0.06 -0.01 -0.14 -0.04 1.41 1.27 2ysqA7 GLU 14 H 0.00 0.51 0.25 -0.55 8.60 8.82 2ysqA7 GLU 14 HA -0.13 0.22 0.98 -0.75 4.29 4.60 2ysqA7 GLU 14 HB2 0.30 0.03 -0.10 -0.04 2.09 2.28 2ysqA7 GLU 14 HB3 0.25 -0.01 0.11 -0.04 1.99 2.29 2ysqA7 GLU 14 HG2 0.12 0.03 -0.44 -0.04 2.34 2.01 2ysqA7 GLU 14 HG3 0.18 0.07 -0.09 -0.04 2.34 2.46 2ysqA7 ALA 15 H -0.08 0.55 0.11 -0.55 8.40 8.44 2ysqA7 ALA 15 HA 0.17 0.14 0.48 -0.75 4.34 4.37 2ysqA7 ALA 15 HB3 0.18 -0.02 0.00 -0.04 1.41 1.53 2ysqA7 VAL 16 H 0.25 0.26 0.23 -0.55 8.24 8.43 2ysqA7 VAL 16 HA 0.16 0.12 0.61 -0.75 4.13 4.27 2ysqA7 VAL 16 HB 0.43 -0.01 -0.03 -0.04 2.12 2.47 2ysqA7 VAL 16 HG13 0.18 0.04 -0.04 -0.04 0.97 1.11 2ysqA7 VAL 16 HG23 0.27 -0.01 -0.13 -0.04 0.95 1.04 2ysqA7 TRP 17 H 0.41 0.23 -0.00 -0.55 7.97 8.06 2ysqA7 TRP 17 HA -0.04 0.16 0.93 -0.75 4.62 4.92 2ysqA7 TRP 17 HB2 -0.44 -0.02 0.05 -0.04 3.23 2.78 2ysqA7 TRP 17 HB3 -0.32 0.06 -0.05 -0.04 3.23 2.88 2ysqA7 TRP 17 HD1 -0.08 -0.22 -0.55 -0.04 7.22 6.34 2ysqA7 TRP 17 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.02 2ysqA7 TRP 17 HE3 -0.26 0.01 -0.01 -0.04 7.59 7.29 2ysqA7 TRP 17 HZ2 -0.07 0.00 -0.02 -0.04 7.44 7.32 2ysqA7 TRP 17 HZ3 -0.09 -0.01 -0.00 -0.04 7.13 6.99 2ysqA7 TRP 17 HH2 -0.06 -0.01 -0.01 -0.04 7.19 7.08 2ysqA7 ASP 18 H 0.04 0.15 0.10 -0.55 8.40 8.14 2ysqA7 ASP 18 HA 0.08 0.03 0.36 -0.75 4.63 4.34 2ysqA7 ASP 18 HB2 0.02 0.03 0.22 -0.04 2.71 2.94 2ysqA7 ASP 18 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 2ysqA7 HIS 19 H -0.25 0.24 0.18 -0.55 8.41 8.03 2ysqA7 HIS 19 HA 0.13 0.16 0.72 -0.75 4.63 4.89 2ysqA7 HIS 19 HB2 0.01 0.08 0.13 -0.04 3.26 3.44 2ysqA7 HIS 19 HB3 -1.05 0.01 0.26 -0.04 3.20 2.37 2ysqA7 HIS 19 HD2 0.02 0.21 0.12 -0.04 6.97 7.27 2ysqA7 HIS 19 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 2ysqA7 VAL 20 H -0.03 0.30 -0.36 -0.55 8.24 7.61 2ysqA7 VAL 20 HA -0.13 -0.02 0.38 -0.75 4.13 3.61 2ysqA7 VAL 20 HB -0.03 0.01 0.11 -0.04 2.12 2.17 2ysqA7 VAL 20 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 2ysqA7 VAL 20 HG23 -0.02 0.02 -0.00 -0.04 0.95 0.91 2ysqA7 THR 21 H -0.15 0.18 0.28 -0.55 8.28 8.04 2ysqA7 THR 21 HA -0.13 0.14 0.86 -0.75 4.39 4.50 2ysqA7 THR 21 HB -0.39 0.09 -0.12 -0.04 4.32 3.86 2ysqA7 THR 21 HG23 -0.09 0.03 -0.04 -0.04 1.22 1.08 2ysqA7 MET 22 H -0.04 0.18 0.04 -0.55 8.47 8.10 2ysqA7 MET 22 HA -0.02 0.21 0.75 -0.75 4.52 4.71 2ysqA7 MET 22 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.15 2ysqA7 MET 22 HB3 -0.01 -0.00 0.22 -0.04 2.03 2.19 2ysqA7 MET 22 HG2 -0.01 -0.00 0.04 -0.04 2.63 2.62 2ysqA7 MET 22 HG3 -0.00 0.00 0.06 -0.04 2.56 2.58 2ysqA7 MET 22 HE3 -0.01 -0.00 -0.06 -0.04 2.10 1.98 2ysqA7 ALA 23 H -0.01 0.38 -0.44 -0.55 8.40 7.78 2ysqA7 ALA 23 HA 0.01 0.18 0.84 -0.75 4.34 4.62 2ysqA7 ALA 23 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 2ysqA7 ASN 24 H 0.03 0.09 0.16 -0.55 8.53 8.26 2ysqA7 ASN 24 HA 0.03 0.21 0.66 -0.75 4.76 4.91 2ysqA7 ASN 24 HB2 0.04 -0.10 0.18 -0.04 2.88 2.97 2ysqA7 ASN 24 HB3 0.03 0.08 0.06 -0.04 2.79 2.93 2ysqA7 ASN 24 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 2ysqA7 ASN 24 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 2ysqA7 ARG 25 H 0.07 -0.02 0.13 -0.55 8.46 8.09 2ysqA7 ARG 25 HA 0.15 0.11 0.44 -0.75 4.34 4.28 2ysqA7 ARG 25 HB2 0.14 -0.07 0.09 -0.04 1.90 2.02 2ysqA7 ARG 25 HB3 0.39 0.02 0.05 -0.04 1.80 2.22 2ysqA7 ARG 25 HG2 0.09 -0.08 0.14 -0.04 1.67 1.79 2ysqA7 ARG 25 HG3 0.11 0.01 0.07 -0.04 1.67 1.82 2ysqA7 ARG 25 HD2 0.12 0.01 0.03 -0.04 3.22 3.34 2ysqA7 ARG 25 HD3 0.26 0.01 0.04 -0.04 3.22 3.49 2ysqA7 GLU 26 H 0.09 -0.14 -0.37 -0.55 8.60 7.63 2ysqA7 GLU 26 HA 0.20 -0.01 0.40 -0.75 4.29 4.13 2ysqA7 GLU 26 HB2 0.07 0.01 -0.16 -0.04 2.09 1.97 2ysqA7 GLU 26 HB3 0.17 0.08 0.01 -0.04 1.99 2.21 2ysqA7 GLU 26 HG2 0.02 -0.12 -0.03 -0.04 2.34 2.17 2ysqA7 GLU 26 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.25 2ysqA7 LEU 27 H 0.27 0.52 0.22 -0.55 8.37 8.84 2ysqA7 LEU 27 HA 0.07 0.21 0.83 -0.75 4.35 4.70 2ysqA7 LEU 27 HB2 -0.05 -0.19 -0.61 -0.04 1.64 0.75 2ysqA7 LEU 27 HB3 0.37 0.02 -0.25 -0.04 1.64 1.74 2ysqA7 LEU 27 HG 0.19 0.04 -0.44 -0.04 1.64 1.40 2ysqA7 LEU 27 HD13 -0.13 -0.03 -0.36 -0.04 0.93 0.36 2ysqA7 LEU 27 HD23 -0.23 -0.00 -0.33 -0.04 0.89 0.29 2ysqA7 ALA 28 H 0.09 0.23 0.04 -0.55 8.40 8.21 2ysqA7 ALA 28 HA -0.07 0.17 0.64 -0.75 4.34 4.32 2ysqA7 ALA 28 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2ysqA7 PHE 29 H -0.36 0.27 0.17 -0.55 8.34 7.86 2ysqA7 PHE 29 HA 0.01 0.08 0.44 -0.75 4.62 4.39 2ysqA7 PHE 29 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.11 2ysqA7 PHE 29 HB3 -0.02 0.14 -0.17 -0.04 3.06 2.97 2ysqA7 PHE 29 HD2 0.06 0.03 -0.54 -0.04 7.28 6.79 2ysqA7 PHE 29 HE2 0.21 0.08 0.00 -0.04 7.38 7.63 2ysqA7 PHE 29 HZ 0.16 0.01 0.00 -0.04 7.32 7.45 2ysqA7 LYS 30 H 0.20 0.16 0.12 -0.55 8.42 8.34 2ysqA7 LYS 30 HA 0.06 0.13 0.91 -0.75 4.32 4.67 2ysqA7 LYS 30 HB2 0.06 0.03 -0.03 -0.04 1.87 1.89 2ysqA7 LYS 30 HB3 0.04 0.03 0.08 -0.04 1.79 1.89 2ysqA7 LYS 30 HG2 0.02 0.05 -0.05 -0.04 1.46 1.44 2ysqA7 LYS 30 HG3 0.02 0.04 -0.23 -0.04 1.46 1.24 2ysqA7 LYS 30 HD2 0.03 0.05 -0.17 -0.04 1.69 1.56 2ysqA7 LYS 30 HD3 0.07 -0.16 -0.08 -0.04 1.68 1.47 2ysqA7 LYS 30 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 2ysqA7 LYS 30 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 2ysqA7 ALA 31 H 0.06 0.09 0.07 -0.55 8.40 8.06 2ysqA7 ALA 31 HA 0.13 0.17 0.16 -0.75 4.34 4.05 2ysqA7 ALA 31 HB3 -0.00 0.03 0.01 -0.04 1.41 1.40 2ysqA7 GLY 32 H 0.10 0.49 0.28 -0.55 8.43 8.75 2ysqA7 GLY 32 HA2 0.07 0.01 0.32 -0.51 4.01 3.90 2ysqA7 GLY 32 HA3 0.05 0.17 0.86 -0.51 4.01 4.58 2ysqA7 ASP 33 H 0.07 0.45 -0.05 -0.55 8.40 8.32 2ysqA7 ASP 33 HA -0.01 0.01 0.42 -0.75 4.63 4.29 2ysqA7 ASP 33 HB2 0.07 0.07 0.14 -0.04 2.71 2.95 2ysqA7 ASP 33 HB3 -0.06 0.02 -0.05 -0.04 2.70 2.57 2ysqA7 VAL 34 H -0.09 0.10 0.22 -0.55 8.24 7.92 2ysqA7 VAL 34 HA -0.27 0.23 0.95 -0.75 4.13 4.29 2ysqA7 VAL 34 HB -0.15 -0.07 0.19 -0.04 2.12 2.05 2ysqA7 VAL 34 HG13 -0.50 0.03 -0.12 -0.04 0.97 0.34 2ysqA7 VAL 34 HG23 -0.04 0.03 0.02 -0.04 0.95 0.91 2ysqA7 ILE 35 H -0.41 0.42 0.16 -0.55 8.25 7.88 2ysqA7 ILE 35 HA -0.32 0.16 0.77 -0.75 4.18 4.04 2ysqA7 ILE 35 HB -0.80 -0.01 -0.02 -0.04 1.89 1.01 2ysqA7 ILE 35 HG12 -0.97 0.04 -0.26 -0.04 1.49 0.26 2ysqA7 ILE 35 HG13 -0.51 -0.00 -0.42 -0.04 1.21 0.23 2ysqA7 ILE 35 HG23 -0.65 0.01 -0.38 -0.04 0.93 -0.13 2ysqA7 ILE 35 HD13 -0.85 0.02 -0.21 -0.04 0.88 -0.20 2ysqA7 LYS 36 H -0.20 0.43 0.14 -0.55 8.42 8.24 2ysqA7 LYS 36 HA -0.17 0.08 0.67 -0.75 4.32 4.14 2ysqA7 LYS 36 HB2 -0.12 0.03 0.13 -0.04 1.87 1.86 2ysqA7 LYS 36 HB3 -0.08 -0.02 0.27 -0.04 1.79 1.91 2ysqA7 LYS 36 HG2 -0.05 0.04 -0.18 -0.04 1.46 1.23 2ysqA7 LYS 36 HG3 -0.09 0.03 -0.05 -0.04 1.46 1.30 2ysqA7 LYS 36 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.57 2ysqA7 LYS 36 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.58 2ysqA7 LYS 36 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.89 2ysqA7 LYS 36 HE3 -0.04 0.00 -0.08 -0.04 2.99 2.84 2ysqA7 VAL 37 H -0.09 0.33 0.40 -0.55 8.24 8.34 2ysqA7 VAL 37 HA 0.09 0.15 0.55 -0.75 4.13 4.16 2ysqA7 VAL 37 HB -0.10 0.09 0.21 -0.04 2.12 2.28 2ysqA7 VAL 37 HG13 -0.36 0.00 -0.15 -0.04 0.97 0.42 2ysqA7 VAL 37 HG23 0.09 -0.03 -0.06 -0.04 0.95 0.91 2ysqA7 LEU 38 H 0.12 0.25 0.14 -0.55 8.37 8.33 2ysqA7 LEU 38 HA 0.02 0.17 0.69 -0.75 4.35 4.48 2ysqA7 LEU 38 HB2 0.34 -0.08 0.02 -0.04 1.64 1.87 2ysqA7 LEU 38 HB3 0.09 -0.00 -0.05 -0.04 1.64 1.64 2ysqA7 LEU 38 HG 0.09 0.10 -0.09 -0.04 1.64 1.71 2ysqA7 LEU 38 HD13 0.25 0.01 -0.15 -0.04 0.93 1.00 2ysqA7 LEU 38 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 2ysqA7 ASP 39 H 0.08 0.15 0.07 -0.55 8.40 8.15 2ysqA7 ASP 39 HA -0.09 0.15 0.57 -0.75 4.63 4.50 2ysqA7 ASP 39 HB2 -0.04 0.18 0.01 -0.04 2.71 2.82 2ysqA7 ASP 39 HB3 -0.03 -0.04 -0.05 -0.04 2.70 2.54 2ysqA7 ALA 40 H -0.21 0.24 0.02 -0.55 8.40 7.91 2ysqA7 ALA 40 HA -0.34 0.10 0.81 -0.75 4.34 4.16 2ysqA7 ALA 40 HB3 -0.80 0.04 0.08 -0.04 1.41 0.69 2ysqA7 SER 41 H 0.03 0.13 -0.58 -0.55 8.46 7.50 2ysqA7 SER 41 HA 0.04 0.02 0.29 -0.75 4.49 4.09 2ysqA7 SER 41 HB2 0.05 0.00 0.07 -0.04 3.95 4.03 2ysqA7 SER 41 HB3 0.14 -0.07 0.11 -0.04 3.93 4.07 2ysqA7 ASN 42 H 0.22 0.07 -0.09 -0.55 8.53 8.18 2ysqA7 ASN 42 HA 0.11 0.09 0.59 -0.75 4.76 4.79 2ysqA7 ASN 42 HB2 0.20 0.03 0.13 -0.04 2.88 3.20 2ysqA7 ASN 42 HB3 0.24 0.03 0.10 -0.04 2.79 3.13 2ysqA7 ASN 42 HD21 0.10 0.05 0.03 -0.04 7.03 7.17 2ysqA7 ASN 42 HD22 0.06 0.03 0.04 -0.04 7.74 7.84 2ysqA7 LYS 43 H 0.06 0.09 0.18 -0.55 8.42 8.20 2ysqA7 LYS 43 HA 0.21 0.25 0.59 -0.75 4.32 4.61 2ysqA7 LYS 43 HB2 0.04 0.02 0.12 -0.04 1.87 2.02 2ysqA7 LYS 43 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 2ysqA7 LYS 43 HG2 0.01 0.01 0.15 -0.04 1.46 1.58 2ysqA7 LYS 43 HG3 0.07 0.04 0.06 -0.04 1.46 1.59 2ysqA7 LYS 43 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 2ysqA7 LYS 43 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 2ysqA7 LYS 43 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 2ysqA7 LYS 43 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 2ysqA7 ASP 44 H -0.03 -0.10 -0.21 -0.55 8.40 7.51 2ysqA7 ASP 44 HA -0.37 0.23 0.90 -0.75 4.63 4.64 2ysqA7 ASP 44 HB2 -0.36 -0.07 0.10 -0.04 2.71 2.33 2ysqA7 ASP 44 HB3 -0.85 0.02 -0.05 -0.04 2.70 1.77 2ysqA7 TRP 45 H -0.03 -0.04 0.02 -0.55 7.97 7.37 2ysqA7 TRP 45 HA -0.07 0.13 0.68 -0.75 4.62 4.61 2ysqA7 TRP 45 HB2 -0.21 -0.06 0.11 -0.04 3.23 3.03 2ysqA7 TRP 45 HB3 -0.50 0.06 -0.05 -0.04 3.23 2.70 2ysqA7 TRP 45 HD1 -0.28 -0.01 0.00 -0.04 7.22 6.89 2ysqA7 TRP 45 HE1 -0.19 0.02 -0.04 -0.04 10.20 9.96 2ysqA7 TRP 45 HE3 -0.05 0.06 -0.11 -0.04 7.59 7.44 2ysqA7 TRP 45 HZ2 -0.10 0.01 -0.05 -0.04 7.44 7.26 2ysqA7 TRP 45 HZ3 -0.01 0.01 -0.15 -0.04 7.13 6.94 2ysqA7 TRP 45 HH2 -0.03 0.01 -0.06 -0.04 7.19 7.07 2ysqA7 TRP 46 H 0.33 0.34 0.23 -0.55 7.97 8.31 2ysqA7 TRP 46 HA 0.15 0.17 0.94 -0.75 4.62 5.12 2ysqA7 TRP 46 HB2 -0.61 0.11 0.01 -0.04 3.23 2.70 2ysqA7 TRP 46 HB3 -0.56 0.03 -0.10 -0.04 3.23 2.56 2ysqA7 TRP 46 HD1 0.03 0.17 -0.60 -0.04 7.22 6.78 2ysqA7 TRP 46 HE1 0.00 0.14 -0.05 -0.04 10.20 10.25 2ysqA7 TRP 46 HE3 0.14 0.00 -0.14 -0.04 7.59 7.55 2ysqA7 TRP 46 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 2ysqA7 TRP 46 HZ3 0.11 -0.04 -0.10 -0.04 7.13 7.05 2ysqA7 TRP 46 HH2 0.05 -0.03 -0.04 -0.04 7.19 7.13 2ysqA7 TRP 47 H 0.28 0.25 0.22 -0.55 7.97 8.18 2ysqA7 TRP 47 HA 0.09 0.30 1.05 -0.75 4.62 5.31 2ysqA7 TRP 47 HB2 -0.03 -0.02 0.03 -0.04 3.23 3.18 2ysqA7 TRP 47 HB3 -0.03 -0.09 0.16 -0.04 3.23 3.23 2ysqA7 TRP 47 HD1 -0.08 -0.11 -0.09 -0.04 7.22 6.90 2ysqA7 TRP 47 HE1 -0.14 0.01 0.03 -0.04 10.20 10.06 2ysqA7 TRP 47 HE3 -2.37 -0.06 -0.19 -0.04 7.59 4.93 2ysqA7 TRP 47 HZ2 -0.25 0.01 -0.04 -0.04 7.44 7.12 2ysqA7 TRP 47 HZ3 -2.25 -0.03 -0.13 -0.04 7.13 4.68 2ysqA7 TRP 47 HH2 -0.49 0.06 -0.04 -0.04 7.19 6.68 2ysqA7 GLY 48 H -0.93 0.41 0.29 -0.55 8.43 7.66 2ysqA7 GLY 48 HA2 0.06 0.12 0.64 -0.51 4.01 4.31 2ysqA7 GLY 48 HA3 -0.04 -0.01 0.04 -0.51 4.01 3.49 2ysqA7 GLN 49 H -0.10 0.47 0.19 -0.55 8.47 8.48 2ysqA7 GLN 49 HA -0.11 0.19 1.09 -0.75 4.36 4.79 2ysqA7 GLN 49 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 2ysqA7 GLN 49 HB3 -0.04 -0.02 0.19 -0.04 2.02 2.11 2ysqA7 GLN 49 HG2 -0.03 -0.01 -0.17 -0.04 2.40 2.14 2ysqA7 GLN 49 HG3 -0.01 0.09 0.05 -0.04 2.39 2.47 2ysqA7 GLN 49 HE21 0.02 0.06 -0.01 -0.04 6.97 7.00 2ysqA7 GLN 49 HE22 0.02 -0.04 -0.01 -0.04 7.69 7.62 2ysqA7 ILE 50 H -0.12 0.57 0.27 -0.55 8.25 8.41 2ysqA7 ILE 50 HA -0.12 0.19 0.94 -0.75 4.18 4.44 2ysqA7 ILE 50 HB -0.10 0.08 0.08 -0.04 1.89 1.91 2ysqA7 ILE 50 HG12 -0.21 0.07 -0.15 -0.04 1.49 1.16 2ysqA7 ILE 50 HG13 -0.23 -0.06 -0.34 -0.04 1.21 0.54 2ysqA7 ILE 50 HG23 -0.06 -0.07 0.01 -0.04 0.93 0.76 2ysqA7 ILE 50 HD13 -0.12 -0.01 -0.21 -0.04 0.88 0.50 2ysqA7 ASP 51 H -0.06 0.16 0.19 -0.55 8.40 8.14 2ysqA7 ASP 51 HA -0.03 0.08 0.38 -0.75 4.63 4.30 2ysqA7 ASP 51 HB2 -0.03 0.01 0.21 -0.04 2.71 2.85 2ysqA7 ASP 51 HB3 -0.02 -0.07 0.12 -0.04 2.70 2.69 2ysqA7 ASP 52 H -0.03 0.00 -0.15 -0.55 8.40 7.68 2ysqA7 ASP 52 HA -0.01 0.26 0.86 -0.75 4.63 4.99 2ysqA7 ASP 52 HB2 -0.01 -0.07 0.03 -0.04 2.71 2.62 2ysqA7 ASP 52 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 2ysqA7 GLU 53 H -0.04 0.16 -0.29 -0.55 8.60 7.89 2ysqA7 GLU 53 HA -0.03 0.24 0.93 -0.75 4.29 4.68 2ysqA7 GLU 53 HB2 -0.04 -0.16 -0.02 -0.04 2.09 1.83 2ysqA7 GLU 53 HB3 -0.04 0.06 -0.06 -0.04 1.99 1.91 2ysqA7 GLU 53 HG2 -0.00 0.07 0.07 -0.04 2.34 2.44 2ysqA7 GLU 53 HG3 -0.00 -0.02 -0.24 -0.04 2.34 2.04 2ysqA7 GLU 54 H -0.07 0.30 0.19 -0.55 8.60 8.47 2ysqA7 GLU 54 HA -0.30 0.08 0.69 -0.75 4.29 4.01 2ysqA7 GLU 54 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2ysqA7 GLU 54 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 2ysqA7 GLU 54 HG2 -0.04 0.06 0.15 -0.04 2.34 2.46 2ysqA7 GLU 54 HG3 -0.02 -0.10 -0.75 -0.04 2.34 1.42 2ysqA7 GLY 55 H -1.17 0.26 0.25 -0.55 8.43 7.22 2ysqA7 GLY 55 HA2 -0.92 0.03 0.36 -0.51 4.01 2.96 2ysqA7 GLY 55 HA3 -0.33 0.34 0.42 -0.51 4.01 3.92 2ysqA7 TRP 56 H 0.07 0.37 0.17 -0.55 7.97 8.03 2ysqA7 TRP 56 HA 0.03 0.29 0.93 -0.75 4.62 5.12 2ysqA7 TRP 56 HB2 -0.06 -0.04 0.03 -0.04 3.23 3.12 2ysqA7 TRP 56 HB3 0.01 -0.02 -0.05 -0.04 3.23 3.12 2ysqA7 TRP 56 HD1 0.39 0.20 -0.38 -0.04 7.22 7.39 2ysqA7 TRP 56 HE1 0.30 -0.00 -0.18 -0.04 10.20 10.27 2ysqA7 TRP 56 HE3 0.05 -0.01 -0.11 -0.04 7.59 7.47 2ysqA7 TRP 56 HZ2 -0.08 -0.00 -0.05 -0.04 7.44 7.26 2ysqA7 TRP 56 HZ3 0.01 -0.02 -0.03 -0.04 7.13 7.05 2ysqA7 TRP 56 HH2 -0.09 0.00 -0.03 -0.04 7.19 7.04 2ysqA7 PHE 57 H 0.24 0.67 0.32 -0.55 8.34 9.01 2ysqA7 PHE 57 HA 0.32 0.14 0.79 -0.75 4.62 5.11 2ysqA7 PHE 57 HB2 0.34 0.06 -0.00 -0.04 3.15 3.50 2ysqA7 PHE 57 HB3 0.20 0.02 -0.29 -0.04 3.06 2.94 2ysqA7 PHE 57 HD2 0.01 0.16 -0.35 -0.04 7.28 7.07 2ysqA7 PHE 57 HE2 0.13 0.00 -0.65 -0.04 7.38 6.82 2ysqA7 PHE 57 HZ 0.26 -0.01 -0.24 -0.04 7.32 7.29 2ysqA7 PRO 58 HA -0.16 0.11 0.52 -0.51 4.44 4.39 2ysqA7 PRO 58 HB2 -0.31 -0.22 0.04 -0.04 2.28 1.75 2ysqA7 PRO 58 HB3 -0.33 0.08 0.12 -0.04 2.02 1.85 2ysqA7 PRO 58 HG2 -0.06 0.03 0.09 -0.04 2.03 2.06 2ysqA7 PRO 58 HG3 -1.09 0.09 0.09 -0.04 2.03 1.07 2ysqA7 PRO 58 HD2 0.21 0.18 0.22 -0.04 3.68 4.25 2ysqA7 PRO 58 HD3 -0.39 0.14 0.17 -0.04 3.65 3.53 2ysqA7 ALA 59 H -0.40 0.27 0.22 -0.55 8.40 7.94 2ysqA7 ALA 59 HA -0.19 0.15 0.49 -0.75 4.34 4.04 2ysqA7 ALA 59 HB3 -1.37 0.04 0.03 -0.04 1.41 0.08 2ysqA7 SER 60 H -0.21 -0.03 -0.17 -0.55 8.46 7.50 2ysqA7 SER 60 HA -0.09 0.21 0.64 -0.75 4.49 4.50 2ysqA7 SER 60 HB2 -0.18 0.01 0.08 -0.04 3.95 3.82 2ysqA7 SER 60 HB3 -0.12 -0.04 0.04 -0.04 3.93 3.77 2ysqA7 PHE 61 H 0.13 0.02 -0.26 -0.55 8.34 7.68 2ysqA7 PHE 61 HA -0.06 0.15 0.59 -0.75 4.62 4.55 2ysqA7 PHE 61 HB2 0.07 0.01 0.09 -0.04 3.15 3.28 2ysqA7 PHE 61 HB3 0.21 0.06 0.21 -0.04 3.06 3.51 2ysqA7 PHE 61 HD2 0.03 -0.01 -0.32 -0.04 7.28 6.93 2ysqA7 PHE 61 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 2ysqA7 PHE 61 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 2ysqA7 VAL 62 H 0.13 0.44 -0.94 -0.55 8.24 7.32 2ysqA7 VAL 62 HA 0.17 0.02 0.58 -0.75 4.13 4.15 2ysqA7 VAL 62 HB 0.11 -0.10 -0.20 -0.04 2.12 1.89 2ysqA7 VAL 62 HG13 0.17 -0.02 -0.37 -0.04 0.97 0.71 2ysqA7 VAL 62 HG23 0.24 -0.04 -0.25 -0.04 0.95 0.86 2ysqA7 ARG 63 H 0.13 0.44 0.22 -0.55 8.46 8.70 2ysqA7 ARG 63 HA 0.12 0.19 1.00 -0.75 4.34 4.90 2ysqA7 ARG 63 HB2 0.18 0.02 0.16 -0.04 1.90 2.22 2ysqA7 ARG 63 HB3 0.18 0.10 -0.00 -0.04 1.80 2.04 2ysqA7 ARG 63 HG2 0.13 -0.04 -0.16 -0.04 1.67 1.56 2ysqA7 ARG 63 HG3 0.13 -0.00 -0.01 -0.04 1.67 1.75 2ysqA7 ARG 63 HD2 0.09 0.04 0.12 -0.04 3.22 3.44 2ysqA7 ARG 63 HD3 0.08 -0.01 0.01 -0.04 3.22 3.26 2ysqA7 LEU 64 H 0.15 0.18 0.20 -0.55 8.37 8.35 2ysqA7 LEU 64 HA 0.19 0.07 0.54 -0.75 4.35 4.40 2ysqA7 LEU 64 HB2 0.16 0.07 0.21 -0.04 1.64 2.04 2ysqA7 LEU 64 HB3 0.19 -0.08 0.07 -0.04 1.64 1.78 2ysqA7 LEU 64 HG 0.26 0.05 -0.01 -0.04 1.64 1.90 2ysqA7 LEU 64 HD13 0.25 0.01 0.01 -0.04 0.93 1.16 2ysqA7 LEU 64 HD23 0.31 -0.01 -0.09 -0.04 0.89 1.06 2ysqA7 TRP 65 H 0.29 0.31 0.26 -0.55 7.97 8.28 2ysqA7 TRP 65 HA 0.04 0.13 0.58 -0.75 4.62 4.62 2ysqA7 TRP 65 HB2 0.04 0.09 0.29 -0.04 3.23 3.61 2ysqA7 TRP 65 HB3 0.03 -0.05 0.25 -0.04 3.23 3.42 2ysqA7 TRP 65 HD1 0.04 0.04 -0.27 -0.04 7.22 6.98 2ysqA7 TRP 65 HE1 0.02 -0.03 -0.11 -0.04 10.20 10.04 2ysqA7 TRP 65 HE3 0.01 -0.02 0.03 -0.04 7.59 7.57 2ysqA7 TRP 65 HZ2 0.00 0.00 -0.06 -0.04 7.44 7.35 2ysqA7 TRP 65 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.06 2ysqA7 TRP 65 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.11 2ysqA7 VAL 66 H 0.21 0.11 -0.77 -0.55 8.24 7.23 2ysqA7 VAL 66 HA 0.10 0.19 0.82 -0.75 4.13 4.49 2ysqA7 VAL 66 HB 0.12 -0.05 -0.06 -0.04 2.12 2.09 2ysqA7 VAL 66 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.81 2ysqA7 VAL 66 HG23 0.13 0.03 -0.18 -0.04 0.95 0.89 2ysqA7 ASN 67 H 0.06 0.19 0.05 -0.55 8.53 8.27 2ysqA7 ASN 67 HA 0.06 0.18 0.98 -0.75 4.76 5.22 2ysqA7 ASN 67 HB2 0.03 0.06 0.03 -0.04 2.88 2.95 2ysqA7 ASN 67 HB3 0.03 0.04 -0.02 -0.04 2.79 2.80 2ysqA7 ASN 67 HD21 0.02 0.02 0.07 -0.04 7.03 7.10 2ysqA7 ASN 67 HD22 0.03 -0.00 0.26 -0.04 7.74 7.99 2ysqA7 GLN 68 H 0.06 0.16 0.04 -0.55 8.47 8.18 2ysqA7 GLN 68 HA 0.04 0.04 0.44 -0.75 4.36 4.13 2ysqA7 GLN 68 HB2 0.06 -0.01 0.07 -0.04 2.15 2.23 2ysqA7 GLN 68 HB3 0.04 0.00 0.00 -0.04 2.02 2.03 2ysqA7 GLN 68 HG2 0.03 0.10 0.07 -0.04 2.40 2.57 2ysqA7 GLN 68 HG3 0.04 -0.03 0.05 -0.04 2.39 2.41 2ysqA7 GLN 68 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 2ysqA7 GLN 68 HE22 0.05 0.00 -0.01 -0.04 7.69 7.70 2ysqA7 GLU 69 H 0.03 0.10 0.15 -0.55 8.60 8.33 2ysqA7 GLU 69 HA 0.02 0.20 0.81 -0.75 4.29 4.57 2ysqA7 GLU 69 HB2 0.02 0.06 0.07 -0.04 2.09 2.19 2ysqA7 GLU 69 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 2ysqA7 GLU 69 HG2 0.01 -0.05 0.10 -0.04 2.34 2.36 2ysqA7 GLU 69 HG3 0.01 0.04 0.13 -0.04 2.34 2.48 2ysqA7 ASP 70 H 0.01 0.16 0.13 -0.55 8.40 8.15 2ysqA7 ASP 70 HA 0.01 0.03 0.30 -0.75 4.63 4.22 2ysqA7 ASP 70 HB2 0.01 0.02 0.18 -0.04 2.71 2.88 2ysqA7 ASP 70 HB3 0.01 0.01 0.05 -0.04 2.70 2.72 2ysqA7 GLU 71 H 0.02 0.06 -0.49 -0.55 8.60 7.64 2ysqA7 GLU 71 HA 0.02 0.11 0.49 -0.75 4.29 4.15 2ysqA7 GLU 71 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2ysqA7 GLU 71 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 2ysqA7 GLU 71 HG2 0.03 -0.00 -0.05 -0.04 2.34 2.27 2ysqA7 GLU 71 HG3 0.03 0.04 -0.34 -0.04 2.34 2.03 2ysqA7 VAL 72 H 0.01 0.26 0.24 -0.55 8.24 8.20 2ysqA7 VAL 72 HA 0.01 0.05 0.29 -0.75 4.13 3.73 2ysqA7 VAL 72 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 2ysqA7 VAL 72 HG13 0.00 -0.02 -0.33 -0.04 0.97 0.58 2ysqA7 VAL 72 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 2ysqA7 GLU 73 H 0.01 -0.01 -1.05 -0.55 8.60 7.00 2ysqA7 GLU 73 HA 0.01 0.04 0.36 -0.75 4.29 3.94 2ysqA7 GLU 73 HB2 0.01 -0.09 -0.12 -0.04 2.09 1.84 2ysqA7 GLU 73 HB3 0.01 0.02 -0.09 -0.04 1.99 1.88 2ysqA7 GLU 73 HG2 0.01 -0.11 -0.06 -0.04 2.34 2.14 2ysqA7 GLU 73 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 2ysqA7 GLU 74 H 0.00 0.00 0.16 -0.55 8.60 8.22 2ysqA7 GLU 74 HA 0.00 0.23 0.90 -0.75 4.29 4.68 2ysqA7 GLU 74 HB2 0.00 -0.00 -0.02 -0.04 2.09 2.02 2ysqA7 GLU 74 HB3 0.00 0.11 -0.06 -0.04 1.99 2.00 2ysqA7 GLU 74 HG2 0.00 -0.05 0.07 -0.04 2.34 2.32 2ysqA7 GLU 74 HG3 0.00 -0.05 -0.27 -0.04 2.34 1.98 2ysqA7 GLY 75 H 0.00 0.03 0.04 -0.55 8.43 7.95 2ysqA7 GLY 75 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 2ysqA7 GLY 75 HA3 0.00 0.20 0.85 -0.51 4.01 4.56 2ysqA7 SER 76 H 0.00 0.23 -0.02 -0.55 8.46 8.12 2ysqA7 SER 76 HA 0.00 0.18 0.98 -0.75 4.49 4.90 2ysqA7 SER 76 HB2 0.00 0.00 -0.00 -0.04 3.95 3.91 2ysqA7 SER 76 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 2ysqA7 GLY 77 H 0.00 0.19 0.10 -0.55 8.43 8.18 2ysqA7 GLY 77 HA2 0.00 0.18 0.85 -0.51 4.01 4.53 2ysqA7 GLY 77 HA3 0.00 0.01 0.30 -0.51 4.01 3.81 2ysqA7 PRO 78 HA 0.00 0.09 0.38 -0.51 4.44 4.40 2ysqA7 PRO 78 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 2ysqA7 PRO 78 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2ysqA7 PRO 78 HG2 -0.00 0.01 -0.04 -0.04 2.03 1.96 2ysqA7 PRO 78 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 2ysqA7 PRO 78 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2ysqA7 PRO 78 HD3 -0.00 0.19 0.20 -0.04 3.65 4.00 2ysqA7 SER 79 H 0.00 0.17 0.12 -0.55 8.46 8.21 2ysqA7 SER 79 HA 0.00 0.15 0.89 -0.75 4.49 4.77 2ysqA7 SER 79 HB2 0.00 0.06 0.02 -0.04 3.95 4.00 2ysqA7 SER 79 HB3 0.00 0.06 -0.10 -0.04 3.93 3.85 2ysqA7 SER 80 H 0.00 0.15 0.10 -0.55 8.46 8.16 2ysqA7 SER 80 HA 0.00 0.11 0.59 -0.75 4.49 4.43 2ysqA7 SER 80 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 2ysqA7 SER 80 HB3 0.00 0.02 0.00 -0.04 3.93 3.92 2ysqA7 GLY 81 H 0.00 0.17 0.08 -0.55 8.43 8.13 2ysqA7 GLY 81 HA2 0.00 0.03 0.17 -0.51 4.01 3.70 2ysqA7 GLY 81 HA3 0.00 0.28 0.75 -0.51 4.01 4.53