============================================================================= 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 -12.059 -6.228 7.201 -99.200 -91.000 TRP6 17 1.020 -12.283 -6.520 9.531 -99.200 -91.000 HIS 19 0.900 -2.498 -0.216 6.400 -99.200 -91.000 PHE 29 1.000 -4.971 0.185 1.617 -99.200 -91.000 TRP 45 1.040 7.270 -4.649 4.990 -99.200 -91.000 TRP6 45 1.020 5.629 -3.002 5.391 -99.200 -91.000 TRP 46 1.040 2.984 -8.712 -1.633 -99.200 -91.000 TRP6 46 1.020 1.022 -9.901 -2.183 -99.200 -91.000 TRP 47 1.040 5.030 0.329 -4.626 -99.200 -91.000 TRP6 47 1.020 6.090 1.844 -3.160 -99.200 -91.000 TRP 56 1.040 6.789 -1.005 0.552 -99.200 -91.000 TRP6 56 1.020 8.756 0.070 1.288 -99.200 -91.000 PHE 57 1.000 -0.826 -3.731 -1.076 -99.200 -91.000 PHE 61 1.000 -5.491 -5.453 8.371 -99.200 -91.000 TRP 65 1.040 -8.874 -7.202 -8.044 -99.200 -91.000 TRP6 65 1.020 -9.562 -6.052 -9.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA4 GLY 1 HA2 -0.01 0.02 0.20 -0.51 4.01 3.71 2ysqA4 GLY 1 HA3 -0.01 -0.05 0.13 -0.51 4.01 3.57 2ysqA4 SER 2 H -0.01 0.13 0.09 -0.55 8.46 8.12 2ysqA4 SER 2 HA -0.01 0.01 0.37 -0.75 4.49 4.11 2ysqA4 SER 2 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.05 2ysqA4 SER 2 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.93 2ysqA4 SER 3 H -0.01 0.02 -0.11 -0.55 8.46 7.81 2ysqA4 SER 3 HA -0.01 0.12 0.57 -0.75 4.49 4.42 2ysqA4 SER 3 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 2ysqA4 SER 3 HB3 -0.01 0.01 -0.06 -0.04 3.93 3.83 2ysqA4 GLY 4 H -0.01 0.11 0.04 -0.55 8.43 8.03 2ysqA4 GLY 4 HA2 -0.01 0.24 0.90 -0.51 4.01 4.63 2ysqA4 GLY 4 HA3 -0.01 0.02 0.31 -0.51 4.01 3.81 2ysqA4 SER 5 H -0.01 0.21 -0.00 -0.55 8.46 8.12 2ysqA4 SER 5 HA -0.00 0.14 0.84 -0.75 4.49 4.71 2ysqA4 SER 5 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2ysqA4 SER 5 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2ysqA4 SER 6 H -0.00 0.05 0.13 -0.55 8.46 8.09 2ysqA4 SER 6 HA -0.01 -0.03 0.33 -0.75 4.49 4.03 2ysqA4 SER 6 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.02 2ysqA4 SER 6 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2ysqA4 GLY 7 H -0.01 0.02 0.09 -0.55 8.43 7.99 2ysqA4 GLY 7 HA2 -0.01 0.23 0.89 -0.51 4.01 4.61 2ysqA4 GLY 7 HA3 -0.02 -0.01 0.40 -0.51 4.01 3.88 2ysqA4 ASP 8 H -0.02 0.13 0.15 -0.55 8.40 8.11 2ysqA4 ASP 8 HA -0.02 0.11 0.70 -0.75 4.63 4.67 2ysqA4 ASP 8 HB2 -0.04 0.07 0.03 -0.04 2.71 2.73 2ysqA4 ASP 8 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.70 2ysqA4 SER 9 H -0.03 0.10 0.15 -0.55 8.46 8.14 2ysqA4 SER 9 HA -0.03 0.06 0.51 -0.75 4.49 4.29 2ysqA4 SER 9 HB2 -0.02 0.04 -0.06 -0.04 3.95 3.88 2ysqA4 SER 9 HB3 -0.01 0.02 0.07 -0.04 3.93 3.97 2ysqA4 ILE 10 H -0.04 0.12 0.17 -0.55 8.25 7.95 2ysqA4 ILE 10 HA -0.09 0.24 0.76 -0.75 4.18 4.34 2ysqA4 ILE 10 HB -0.06 -0.07 0.17 -0.04 1.89 1.89 2ysqA4 ILE 10 HG12 -0.05 0.08 0.01 -0.04 1.49 1.49 2ysqA4 ILE 10 HG13 -0.04 0.04 0.01 -0.04 1.21 1.18 2ysqA4 ILE 10 HG23 -0.10 0.03 -0.12 -0.04 0.93 0.70 2ysqA4 ILE 10 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.80 2ysqA4 VAL 11 H -0.14 0.29 0.20 -0.55 8.24 8.04 2ysqA4 VAL 11 HA -0.09 0.17 0.87 -0.75 4.13 4.33 2ysqA4 VAL 11 HB -0.17 -0.02 0.01 -0.04 2.12 1.90 2ysqA4 VAL 11 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.87 2ysqA4 VAL 11 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.72 2ysqA4 SER 12 H -0.21 0.17 0.20 -0.55 8.46 8.07 2ysqA4 SER 12 HA -0.47 0.19 1.11 -0.75 4.49 4.56 2ysqA4 SER 12 HB2 -1.48 -0.03 0.14 -0.04 3.95 2.54 2ysqA4 SER 12 HB3 -2.08 0.06 -0.02 -0.04 3.93 1.86 2ysqA4 ALA 13 H -0.34 0.48 0.27 -0.55 8.40 8.26 2ysqA4 ALA 13 HA 0.24 0.32 0.93 -0.75 4.34 5.07 2ysqA4 ALA 13 HB3 0.08 -0.02 -0.25 -0.04 1.41 1.18 2ysqA4 GLU 14 H 0.29 0.64 0.20 -0.55 8.60 9.18 2ysqA4 GLU 14 HA 0.16 0.19 0.98 -0.75 4.29 4.86 2ysqA4 GLU 14 HB2 0.42 0.02 -0.07 -0.04 2.09 2.42 2ysqA4 GLU 14 HB3 0.19 0.01 0.11 -0.04 1.99 2.26 2ysqA4 GLU 14 HG2 0.12 -0.04 -0.35 -0.04 2.34 2.03 2ysqA4 GLU 14 HG3 0.14 0.08 -0.15 -0.04 2.34 2.37 2ysqA4 ALA 15 H 0.02 0.53 0.13 -0.55 8.40 8.53 2ysqA4 ALA 15 HA 0.21 0.09 0.39 -0.75 4.34 4.28 2ysqA4 ALA 15 HB3 0.24 -0.01 -0.08 -0.04 1.41 1.51 2ysqA4 VAL 16 H 0.24 0.19 0.23 -0.55 8.24 8.35 2ysqA4 VAL 16 HA 0.19 0.13 0.60 -0.75 4.13 4.30 2ysqA4 VAL 16 HB 0.35 0.01 -0.00 -0.04 2.12 2.43 2ysqA4 VAL 16 HG13 0.13 0.07 -0.01 -0.04 0.97 1.12 2ysqA4 VAL 16 HG23 0.15 -0.02 -0.11 -0.04 0.95 0.93 2ysqA4 TRP 17 H 0.39 0.18 -0.06 -0.55 7.97 7.93 2ysqA4 TRP 17 HA 0.01 0.15 0.95 -0.75 4.62 4.97 2ysqA4 TRP 17 HB2 -0.29 -0.02 0.08 -0.04 3.23 2.96 2ysqA4 TRP 17 HB3 -0.17 0.08 0.00 -0.04 3.23 3.11 2ysqA4 TRP 17 HD1 -0.05 -0.18 -0.73 -0.04 7.22 6.22 2ysqA4 TRP 17 HE1 -0.05 0.00 -0.06 -0.04 10.20 10.05 2ysqA4 TRP 17 HE3 -0.17 0.02 -0.00 -0.04 7.59 7.40 2ysqA4 TRP 17 HZ2 -0.05 -0.00 -0.01 -0.04 7.44 7.34 2ysqA4 TRP 17 HZ3 -0.05 -0.01 0.00 -0.04 7.13 7.03 2ysqA4 TRP 17 HH2 -0.04 -0.01 0.00 -0.04 7.19 7.10 2ysqA4 ASP 18 H 0.07 0.13 0.07 -0.55 8.40 8.12 2ysqA4 ASP 18 HA 0.15 -0.03 0.28 -0.75 4.63 4.26 2ysqA4 ASP 18 HB2 0.02 0.11 0.11 -0.04 2.71 2.90 2ysqA4 ASP 18 HB3 0.03 -0.17 0.24 -0.04 2.70 2.76 2ysqA4 HIS 19 H -0.16 0.23 0.12 -0.55 8.41 8.05 2ysqA4 HIS 19 HA 0.12 0.21 0.90 -0.75 4.63 5.10 2ysqA4 HIS 19 HB2 0.06 0.08 0.11 -0.04 3.26 3.47 2ysqA4 HIS 19 HB3 -1.12 -0.07 0.24 -0.04 3.20 2.20 2ysqA4 HIS 19 HD2 -0.32 0.09 0.23 -0.04 6.97 6.93 2ysqA4 HIS 19 HE1 -0.05 -0.04 -0.03 -0.04 7.75 7.59 2ysqA4 VAL 20 H -0.05 0.27 -0.18 -0.55 8.24 7.73 2ysqA4 VAL 20 HA -0.18 0.05 0.51 -0.75 4.13 3.76 2ysqA4 VAL 20 HB -0.07 0.04 -0.00 -0.04 2.12 2.04 2ysqA4 VAL 20 HG13 -0.05 -0.00 -0.02 -0.04 0.97 0.87 2ysqA4 VAL 20 HG23 -0.01 0.00 0.08 -0.04 0.95 0.98 2ysqA4 THR 21 H -0.31 0.23 0.30 -0.55 8.28 7.96 2ysqA4 THR 21 HA -0.20 0.09 0.79 -0.75 4.39 4.31 2ysqA4 THR 21 HB -0.40 0.03 0.01 -0.04 4.32 3.91 2ysqA4 THR 21 HG23 -0.08 0.04 -0.01 -0.04 1.22 1.13 2ysqA4 MET 22 H -0.04 0.05 0.18 -0.55 8.47 8.12 2ysqA4 MET 22 HA -0.02 0.20 0.77 -0.75 4.52 4.72 2ysqA4 MET 22 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.14 2ysqA4 MET 22 HB3 -0.00 0.00 0.02 -0.04 2.03 2.01 2ysqA4 MET 22 HG2 -0.02 0.05 -0.11 -0.04 2.63 2.51 2ysqA4 MET 22 HG3 -0.02 0.02 -0.04 -0.04 2.56 2.47 2ysqA4 MET 22 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2ysqA4 ALA 23 H 0.02 -0.11 0.07 -0.55 8.40 7.83 2ysqA4 ALA 23 HA 0.04 -0.01 0.31 -0.75 4.34 3.93 2ysqA4 ALA 23 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 2ysqA4 ASN 24 H 0.05 -0.00 0.12 -0.55 8.53 8.14 2ysqA4 ASN 24 HA 0.03 0.05 0.34 -0.75 4.76 4.43 2ysqA4 ASN 24 HB2 0.05 -0.04 0.06 -0.04 2.88 2.91 2ysqA4 ASN 24 HB3 0.04 0.06 0.01 -0.04 2.79 2.86 2ysqA4 ASN 24 HD21 0.02 -0.02 0.09 -0.04 7.03 7.08 2ysqA4 ASN 24 HD22 0.02 0.01 0.05 -0.04 7.74 7.77 2ysqA4 ARG 25 H 0.03 0.05 0.13 -0.55 8.46 8.11 2ysqA4 ARG 25 HA 0.03 0.05 0.37 -0.75 4.34 4.03 2ysqA4 ARG 25 HB2 0.02 0.03 0.07 -0.04 1.90 1.97 2ysqA4 ARG 25 HB3 0.02 -0.01 0.17 -0.04 1.80 1.94 2ysqA4 ARG 25 HG2 0.03 -0.10 0.08 -0.04 1.67 1.64 2ysqA4 ARG 25 HG3 0.03 0.03 0.11 -0.04 1.67 1.79 2ysqA4 ARG 25 HD2 0.02 0.00 0.05 -0.04 3.22 3.25 2ysqA4 ARG 25 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 2ysqA4 GLU 26 H 0.04 0.17 0.20 -0.55 8.60 8.47 2ysqA4 GLU 26 HA 0.06 0.11 0.94 -0.75 4.29 4.65 2ysqA4 GLU 26 HB2 0.11 0.25 -0.12 -0.04 2.09 2.29 2ysqA4 GLU 26 HB3 0.14 0.00 -0.09 -0.04 1.99 2.00 2ysqA4 GLU 26 HG2 0.24 -0.04 0.01 -0.04 2.34 2.50 2ysqA4 GLU 26 HG3 0.23 0.07 0.16 -0.04 2.34 2.75 2ysqA4 LEU 27 H 0.06 0.03 0.13 -0.55 8.37 8.04 2ysqA4 LEU 27 HA 0.06 -0.05 0.25 -0.75 4.35 3.85 2ysqA4 LEU 27 HB2 -0.11 -0.21 -0.13 -0.04 1.64 1.15 2ysqA4 LEU 27 HB3 0.23 0.29 -0.09 -0.04 1.64 2.03 2ysqA4 LEU 27 HG 0.23 0.04 -0.40 -0.04 1.64 1.47 2ysqA4 LEU 27 HD13 -0.11 -0.01 -0.33 -0.04 0.93 0.44 2ysqA4 LEU 27 HD23 -0.06 0.02 -0.40 -0.04 0.89 0.41 2ysqA4 ALA 28 H 0.11 0.10 0.28 -0.55 8.40 8.34 2ysqA4 ALA 28 HA -0.03 0.24 1.00 -0.75 4.34 4.79 2ysqA4 ALA 28 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2ysqA4 PHE 29 H -0.45 0.30 0.19 -0.55 8.34 7.83 2ysqA4 PHE 29 HA 0.04 0.14 0.62 -0.75 4.62 4.66 2ysqA4 PHE 29 HB2 0.05 -0.01 0.01 -0.04 3.15 3.16 2ysqA4 PHE 29 HB3 0.02 0.08 -0.16 -0.04 3.06 2.96 2ysqA4 PHE 29 HD2 0.10 -0.02 -0.50 -0.04 7.28 6.82 2ysqA4 PHE 29 HE2 0.21 0.11 -0.11 -0.04 7.38 7.54 2ysqA4 PHE 29 HZ 0.17 0.04 -0.04 -0.04 7.32 7.44 2ysqA4 LYS 30 H 0.23 0.19 0.15 -0.55 8.42 8.43 2ysqA4 LYS 30 HA 0.09 0.10 0.93 -0.75 4.32 4.68 2ysqA4 LYS 30 HB2 0.07 0.02 -0.02 -0.04 1.87 1.90 2ysqA4 LYS 30 HB3 0.04 0.05 0.05 -0.04 1.79 1.89 2ysqA4 LYS 30 HG2 0.02 0.05 -0.12 -0.04 1.46 1.37 2ysqA4 LYS 30 HG3 0.05 -0.07 -0.34 -0.04 1.46 1.06 2ysqA4 LYS 30 HD2 0.03 0.01 -0.06 -0.04 1.69 1.62 2ysqA4 LYS 30 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2ysqA4 LYS 30 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.85 2ysqA4 LYS 30 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2ysqA4 ALA 31 H 0.08 0.06 0.10 -0.55 8.40 8.09 2ysqA4 ALA 31 HA 0.15 0.22 0.14 -0.75 4.34 4.10 2ysqA4 ALA 31 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2ysqA4 GLY 32 H 0.12 0.43 0.29 -0.55 8.43 8.73 2ysqA4 GLY 32 HA2 0.07 -0.01 0.35 -0.51 4.01 3.91 2ysqA4 GLY 32 HA3 0.06 0.16 0.88 -0.51 4.01 4.59 2ysqA4 ASP 33 H 0.11 0.63 0.13 -0.55 8.40 8.72 2ysqA4 ASP 33 HA 0.05 0.04 0.50 -0.75 4.63 4.46 2ysqA4 ASP 33 HB2 0.16 -0.02 0.18 -0.04 2.71 2.99 2ysqA4 ASP 33 HB3 0.03 0.04 -0.01 -0.04 2.70 2.71 2ysqA4 VAL 34 H -0.00 0.11 0.24 -0.55 8.24 8.04 2ysqA4 VAL 34 HA -0.03 0.19 1.00 -0.75 4.13 4.54 2ysqA4 VAL 34 HB -0.00 -0.06 0.15 -0.04 2.12 2.17 2ysqA4 VAL 34 HG13 -0.09 0.03 -0.07 -0.04 0.97 0.79 2ysqA4 VAL 34 HG23 0.19 0.02 -0.01 -0.04 0.95 1.11 2ysqA4 ILE 35 H -0.26 0.55 0.29 -0.55 8.25 8.28 2ysqA4 ILE 35 HA -0.28 0.25 0.86 -0.75 4.18 4.26 2ysqA4 ILE 35 HB -0.74 0.00 -0.08 -0.04 1.89 1.03 2ysqA4 ILE 35 HG12 -0.58 0.01 -0.32 -0.04 1.49 0.55 2ysqA4 ILE 35 HG13 -0.52 -0.07 -0.57 -0.04 1.21 0.00 2ysqA4 ILE 35 HG23 -0.55 -0.02 -0.21 -0.04 0.93 0.11 2ysqA4 ILE 35 HD13 -1.59 0.00 -0.24 -0.04 0.88 -0.99 2ysqA4 LYS 36 H -0.21 0.38 0.22 -0.55 8.42 8.25 2ysqA4 LYS 36 HA -0.25 0.17 1.00 -0.75 4.32 4.49 2ysqA4 LYS 36 HB2 -0.15 0.07 0.07 -0.04 1.87 1.81 2ysqA4 LYS 36 HB3 -0.08 -0.06 0.18 -0.04 1.79 1.79 2ysqA4 LYS 36 HG2 -0.11 0.07 -0.19 -0.04 1.46 1.19 2ysqA4 LYS 36 HG3 -0.21 -0.00 -0.06 -0.04 1.46 1.14 2ysqA4 LYS 36 HD2 -0.11 -0.01 -0.06 -0.04 1.69 1.46 2ysqA4 LYS 36 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 2ysqA4 LYS 36 HE2 -0.09 0.02 -0.09 -0.04 2.99 2.79 2ysqA4 LYS 36 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.82 2ysqA4 VAL 37 H -0.15 0.43 0.25 -0.55 8.24 8.22 2ysqA4 VAL 37 HA 0.16 0.27 0.57 -0.75 4.13 4.38 2ysqA4 VAL 37 HB -0.19 0.03 0.16 -0.04 2.12 2.09 2ysqA4 VAL 37 HG13 -0.43 -0.04 -0.25 -0.04 0.97 0.21 2ysqA4 VAL 37 HG23 0.11 -0.03 -0.17 -0.04 0.95 0.82 2ysqA4 LEU 38 H 0.23 0.33 0.23 -0.55 8.37 8.61 2ysqA4 LEU 38 HA 0.01 0.17 0.68 -0.75 4.35 4.45 2ysqA4 LEU 38 HB2 0.23 -0.09 0.10 -0.04 1.64 1.84 2ysqA4 LEU 38 HB3 0.02 0.01 0.00 -0.04 1.64 1.63 2ysqA4 LEU 38 HG 0.33 0.11 -0.06 -0.04 1.64 1.97 2ysqA4 LEU 38 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.03 2ysqA4 LEU 38 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 2ysqA4 ASP 39 H 0.15 0.11 0.12 -0.55 8.40 8.24 2ysqA4 ASP 39 HA -0.04 0.24 0.93 -0.75 4.63 5.00 2ysqA4 ASP 39 HB2 -0.02 0.06 -0.04 -0.04 2.71 2.66 2ysqA4 ASP 39 HB3 0.12 -0.06 0.24 -0.04 2.70 2.96 2ysqA4 ALA 40 H -0.19 0.29 -0.05 -0.55 8.40 7.90 2ysqA4 ALA 40 HA -1.30 0.10 0.56 -0.75 4.34 2.95 2ysqA4 ALA 40 HB3 -0.72 0.02 0.05 -0.04 1.41 0.72 2ysqA4 SER 41 H 0.16 0.31 -0.64 -0.55 8.46 7.74 2ysqA4 SER 41 HA 0.14 0.01 0.30 -0.75 4.49 4.19 2ysqA4 SER 41 HB2 0.19 -0.01 0.12 -0.04 3.95 4.21 2ysqA4 SER 41 HB3 0.29 0.09 0.21 -0.04 3.93 4.49 2ysqA4 ASN 42 H 0.51 0.34 -0.06 -0.55 8.53 8.78 2ysqA4 ASN 42 HA 0.23 0.23 0.62 -0.75 4.76 5.08 2ysqA4 ASN 42 HB2 0.09 -0.02 -0.06 -0.04 2.88 2.86 2ysqA4 ASN 42 HB3 -0.03 -0.17 0.06 -0.04 2.79 2.61 2ysqA4 ASN 42 HD21 0.02 -0.14 0.14 -0.04 7.03 7.00 2ysqA4 ASN 42 HD22 0.04 0.03 0.08 -0.04 7.74 7.85 2ysqA4 LYS 43 H -0.15 0.23 0.10 -0.55 8.42 8.05 2ysqA4 LYS 43 HA -1.38 0.11 0.30 -0.75 4.32 2.59 2ysqA4 LYS 43 HB2 -0.26 -0.01 0.08 -0.04 1.87 1.63 2ysqA4 LYS 43 HB3 -0.41 0.03 0.03 -0.04 1.79 1.40 2ysqA4 LYS 43 HG2 -0.62 0.06 0.02 -0.04 1.46 0.87 2ysqA4 LYS 43 HG3 -0.22 -0.01 0.03 -0.04 1.46 1.22 2ysqA4 LYS 43 HD2 -0.18 0.01 0.00 -0.04 1.69 1.47 2ysqA4 LYS 43 HD3 -0.11 0.03 0.01 -0.04 1.68 1.57 2ysqA4 LYS 43 HE2 -0.02 0.02 0.02 -0.04 2.99 2.96 2ysqA4 LYS 43 HE3 -0.10 -0.04 0.03 -0.04 2.99 2.84 2ysqA4 ASP 44 H -0.26 -0.07 -0.81 -0.55 8.40 6.72 2ysqA4 ASP 44 HA -0.45 0.12 0.57 -0.75 4.63 4.12 2ysqA4 ASP 44 HB2 -0.14 -0.03 0.02 -0.04 2.71 2.52 2ysqA4 ASP 44 HB3 -0.36 0.04 -0.02 -0.04 2.70 2.32 2ysqA4 TRP 45 H -0.05 0.11 -0.09 -0.55 7.97 7.39 2ysqA4 TRP 45 HA -0.22 0.17 0.86 -0.75 4.62 4.68 2ysqA4 TRP 45 HB2 -0.19 -0.06 0.06 -0.04 3.23 2.99 2ysqA4 TRP 45 HB3 -0.40 0.01 -0.03 -0.04 3.23 2.76 2ysqA4 TRP 45 HD1 -0.24 -0.03 -0.10 -0.04 7.22 6.81 2ysqA4 TRP 45 HE1 -0.21 -0.01 -0.05 -0.04 10.20 9.89 2ysqA4 TRP 45 HE3 -0.24 0.00 -0.00 -0.04 7.59 7.31 2ysqA4 TRP 45 HZ2 -0.13 -0.02 -0.02 -0.04 7.44 7.23 2ysqA4 TRP 45 HZ3 0.02 0.01 -0.21 -0.04 7.13 6.91 2ysqA4 TRP 45 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.08 2ysqA4 TRP 46 H 0.19 0.36 0.12 -0.55 7.97 8.09 2ysqA4 TRP 46 HA 0.14 0.19 1.06 -0.75 4.62 5.26 2ysqA4 TRP 46 HB2 -0.57 0.02 -0.05 -0.04 3.23 2.59 2ysqA4 TRP 46 HB3 -0.41 0.01 -0.18 -0.04 3.23 2.61 2ysqA4 TRP 46 HD1 0.06 0.18 -0.05 -0.04 7.22 7.37 2ysqA4 TRP 46 HE1 0.03 0.15 -0.61 -0.04 10.20 9.73 2ysqA4 TRP 46 HE3 0.14 -0.00 -0.16 -0.04 7.59 7.52 2ysqA4 TRP 46 HZ2 0.03 0.03 -0.12 -0.04 7.44 7.34 2ysqA4 TRP 46 HZ3 0.12 -0.01 -0.11 -0.04 7.13 7.10 2ysqA4 TRP 46 HH2 0.06 -0.00 -0.06 -0.04 7.19 7.14 2ysqA4 TRP 47 H 0.53 0.32 0.24 -0.55 7.97 8.51 2ysqA4 TRP 47 HA 0.43 0.11 0.81 -0.75 4.62 5.22 2ysqA4 TRP 47 HB2 0.22 0.02 0.13 -0.04 3.23 3.56 2ysqA4 TRP 47 HB3 0.11 -0.23 0.24 -0.04 3.23 3.31 2ysqA4 TRP 47 HD1 0.00 -0.14 -0.21 -0.04 7.22 6.83 2ysqA4 TRP 47 HE1 -0.08 0.00 -0.06 -0.04 10.20 10.02 2ysqA4 TRP 47 HE3 -1.86 -0.05 -0.13 -0.04 7.59 5.50 2ysqA4 TRP 47 HZ2 -0.18 0.03 -0.10 -0.04 7.44 7.15 2ysqA4 TRP 47 HZ3 -1.66 -0.01 -0.07 -0.04 7.13 5.35 2ysqA4 TRP 47 HH2 -0.40 0.05 -0.05 -0.04 7.19 6.75 2ysqA4 GLY 48 H -0.36 0.61 0.39 -0.55 8.43 8.51 2ysqA4 GLY 48 HA2 0.11 0.19 0.74 -0.51 4.01 4.55 2ysqA4 GLY 48 HA3 -0.05 -0.01 0.12 -0.51 4.01 3.56 2ysqA4 GLN 49 H -0.12 0.16 0.14 -0.55 8.47 8.11 2ysqA4 GLN 49 HA -0.08 0.17 1.07 -0.75 4.36 4.76 2ysqA4 GLN 49 HB2 0.10 0.04 0.02 -0.04 2.15 2.27 2ysqA4 GLN 49 HB3 -0.02 -0.06 0.16 -0.04 2.02 2.06 2ysqA4 GLN 49 HG2 0.02 0.11 -0.10 -0.04 2.40 2.39 2ysqA4 GLN 49 HG3 0.14 -0.01 0.04 -0.04 2.39 2.52 2ysqA4 GLN 49 HE21 0.12 0.01 -0.03 -0.04 6.97 7.02 2ysqA4 GLN 49 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.64 2ysqA4 ILE 50 H -0.08 0.56 0.24 -0.55 8.25 8.41 2ysqA4 ILE 50 HA -0.09 0.20 0.98 -0.75 4.18 4.52 2ysqA4 ILE 50 HB -0.04 0.03 0.08 -0.04 1.89 1.93 2ysqA4 ILE 50 HG12 -0.17 0.07 -0.24 -0.04 1.49 1.12 2ysqA4 ILE 50 HG13 -0.13 -0.04 -0.36 -0.04 1.21 0.64 2ysqA4 ILE 50 HG23 -0.02 -0.07 0.10 -0.04 0.93 0.90 2ysqA4 ILE 50 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.65 2ysqA4 ASP 51 H -0.03 0.15 0.17 -0.55 8.40 8.14 2ysqA4 ASP 51 HA -0.02 0.07 0.35 -0.75 4.63 4.28 2ysqA4 ASP 51 HB2 -0.00 -0.13 0.17 -0.04 2.71 2.71 2ysqA4 ASP 51 HB3 -0.00 0.05 0.04 -0.04 2.70 2.74 2ysqA4 ASP 52 H -0.00 -0.13 -0.17 -0.55 8.40 7.54 2ysqA4 ASP 52 HA 0.00 0.25 0.94 -0.75 4.63 5.07 2ysqA4 ASP 52 HB2 0.00 -0.01 -0.02 -0.04 2.71 2.64 2ysqA4 ASP 52 HB3 0.01 -0.07 0.06 -0.04 2.70 2.65 2ysqA4 GLU 53 H -0.00 -0.16 0.00 -0.55 8.60 7.90 2ysqA4 GLU 53 HA -0.00 0.12 0.50 -0.75 4.29 4.15 2ysqA4 GLU 53 HB2 0.01 -0.08 0.09 -0.04 2.09 2.07 2ysqA4 GLU 53 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.90 2ysqA4 GLU 53 HG2 0.02 -0.05 0.01 -0.04 2.34 2.28 2ysqA4 GLU 53 HG3 0.05 0.13 0.08 -0.04 2.34 2.56 2ysqA4 GLU 54 H -0.05 0.20 0.13 -0.55 8.60 8.33 2ysqA4 GLU 54 HA -0.20 0.08 0.71 -0.75 4.29 4.13 2ysqA4 GLU 54 HB2 0.04 -0.01 0.07 -0.04 2.09 2.14 2ysqA4 GLU 54 HB3 0.12 0.00 0.08 -0.04 1.99 2.15 2ysqA4 GLU 54 HG2 0.01 -0.05 0.06 -0.04 2.34 2.33 2ysqA4 GLU 54 HG3 0.00 0.07 -0.98 -0.04 2.34 1.39 2ysqA4 GLY 55 H -0.87 0.52 0.26 -0.55 8.43 7.80 2ysqA4 GLY 55 HA2 -1.50 0.09 0.39 -0.51 4.01 2.48 2ysqA4 GLY 55 HA3 -0.46 -0.03 0.57 -0.51 4.01 3.58 2ysqA4 TRP 56 H -0.11 0.12 0.24 -0.55 7.97 7.68 2ysqA4 TRP 56 HA -0.05 0.12 0.96 -0.75 4.62 4.90 2ysqA4 TRP 56 HB2 -0.07 -0.03 0.15 -0.04 3.23 3.24 2ysqA4 TRP 56 HB3 0.17 0.06 -0.05 -0.04 3.23 3.37 2ysqA4 TRP 56 HD1 0.39 0.05 -0.42 -0.04 7.22 7.20 2ysqA4 TRP 56 HE1 0.31 0.00 -0.09 -0.04 10.20 10.38 2ysqA4 TRP 56 HE3 -0.20 -0.00 0.01 -0.04 7.59 7.36 2ysqA4 TRP 56 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.33 2ysqA4 TRP 56 HZ3 -0.12 0.01 -0.01 -0.04 7.13 6.97 2ysqA4 TRP 56 HH2 -0.10 0.01 -0.02 -0.04 7.19 7.05 2ysqA4 PHE 57 H 0.35 0.72 0.37 -0.55 8.34 9.22 2ysqA4 PHE 57 HA 0.23 0.24 0.86 -0.75 4.62 5.19 2ysqA4 PHE 57 HB2 0.40 0.05 -0.03 -0.04 3.15 3.52 2ysqA4 PHE 57 HB3 0.17 -0.08 -0.28 -0.04 3.06 2.82 2ysqA4 PHE 57 HD2 0.10 0.07 -0.33 -0.04 7.28 7.08 2ysqA4 PHE 57 HE2 0.18 0.09 -0.52 -0.04 7.38 7.09 2ysqA4 PHE 57 HZ 0.31 -0.03 -0.29 -0.04 7.32 7.27 2ysqA4 PRO 58 HA -0.31 0.12 0.49 -0.51 4.44 4.23 2ysqA4 PRO 58 HB2 -0.15 -0.20 0.04 -0.04 2.28 1.93 2ysqA4 PRO 58 HB3 -0.39 0.10 0.12 -0.04 2.02 1.81 2ysqA4 PRO 58 HG2 0.16 0.02 0.10 -0.04 2.03 2.26 2ysqA4 PRO 58 HG3 -0.79 0.09 0.09 -0.04 2.03 1.38 2ysqA4 PRO 58 HD2 0.29 0.12 0.19 -0.04 3.68 4.24 2ysqA4 PRO 58 HD3 -0.65 0.19 0.18 -0.04 3.65 3.33 2ysqA4 ALA 59 H -0.38 0.31 0.14 -0.55 8.40 7.93 2ysqA4 ALA 59 HA 0.07 0.13 0.46 -0.75 4.34 4.25 2ysqA4 ALA 59 HB3 -1.07 0.05 0.02 -0.04 1.41 0.37 2ysqA4 SER 60 H -0.11 -0.02 -0.30 -0.55 8.46 7.50 2ysqA4 SER 60 HA -0.05 0.24 0.83 -0.75 4.49 4.75 2ysqA4 SER 60 HB2 -0.04 -0.03 0.04 -0.04 3.95 3.88 2ysqA4 SER 60 HB3 0.04 0.02 0.07 -0.04 3.93 4.02 2ysqA4 PHE 61 H 0.26 0.07 -0.34 -0.55 8.34 7.77 2ysqA4 PHE 61 HA 0.01 0.21 0.79 -0.75 4.62 4.88 2ysqA4 PHE 61 HB2 0.11 -0.05 0.08 -0.04 3.15 3.25 2ysqA4 PHE 61 HB3 0.24 0.07 0.21 -0.04 3.06 3.54 2ysqA4 PHE 61 HD2 0.09 0.01 -0.33 -0.04 7.28 7.01 2ysqA4 PHE 61 HE2 0.05 0.02 -0.03 -0.04 7.38 7.38 2ysqA4 PHE 61 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.29 2ysqA4 VAL 62 H 0.17 0.32 -0.60 -0.55 8.24 7.59 2ysqA4 VAL 62 HA 0.20 -0.03 0.52 -0.75 4.13 4.07 2ysqA4 VAL 62 HB 0.16 -0.08 -0.27 -0.04 2.12 1.89 2ysqA4 VAL 62 HG13 0.27 -0.03 -0.45 -0.04 0.97 0.71 2ysqA4 VAL 62 HG23 0.43 0.01 -0.30 -0.04 0.95 1.06 2ysqA4 ARG 63 H 0.17 0.42 0.13 -0.55 8.46 8.63 2ysqA4 ARG 63 HA 0.13 0.17 0.94 -0.75 4.34 4.82 2ysqA4 ARG 63 HB2 0.13 0.04 0.18 -0.04 1.90 2.20 2ysqA4 ARG 63 HB3 0.11 0.13 0.02 -0.04 1.80 2.02 2ysqA4 ARG 63 HG2 0.07 -0.05 -0.15 -0.04 1.67 1.49 2ysqA4 ARG 63 HG3 0.07 0.00 -0.01 -0.04 1.67 1.69 2ysqA4 ARG 63 HD2 0.06 0.02 0.08 -0.04 3.22 3.34 2ysqA4 ARG 63 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 2ysqA4 LEU 64 H 0.17 0.16 0.15 -0.55 8.37 8.31 2ysqA4 LEU 64 HA 0.27 0.06 0.39 -0.75 4.35 4.32 2ysqA4 LEU 64 HB2 0.17 0.09 0.12 -0.04 1.64 1.98 2ysqA4 LEU 64 HB3 0.20 -0.05 0.08 -0.04 1.64 1.83 2ysqA4 LEU 64 HG 0.28 0.03 0.03 -0.04 1.64 1.94 2ysqA4 LEU 64 HD13 0.22 0.01 0.00 -0.04 0.93 1.13 2ysqA4 LEU 64 HD23 0.40 -0.00 -0.08 -0.04 0.89 1.16 2ysqA4 TRP 65 H 0.36 0.19 0.24 -0.55 7.97 8.21 2ysqA4 TRP 65 HA 0.03 0.14 0.60 -0.75 4.62 4.64 2ysqA4 TRP 65 HB2 0.02 -0.06 0.32 -0.04 3.23 3.46 2ysqA4 TRP 65 HB3 0.01 -0.05 0.27 -0.04 3.23 3.42 2ysqA4 TRP 65 HD1 0.02 0.02 -0.16 -0.04 7.22 7.06 2ysqA4 TRP 65 HE1 -0.01 -0.03 -0.37 -0.04 10.20 9.74 2ysqA4 TRP 65 HE3 0.00 -0.01 0.06 -0.04 7.59 7.59 2ysqA4 TRP 65 HZ2 -0.01 -0.00 -0.08 -0.04 7.44 7.31 2ysqA4 TRP 65 HZ3 -0.00 -0.00 -0.00 -0.04 7.13 7.08 2ysqA4 TRP 65 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.11 2ysqA4 VAL 66 H 0.18 0.11 -0.82 -0.55 8.24 7.16 2ysqA4 VAL 66 HA 0.09 0.16 0.90 -0.75 4.13 4.52 2ysqA4 VAL 66 HB 0.11 -0.03 -0.04 -0.04 2.12 2.12 2ysqA4 VAL 66 HG13 0.06 -0.03 0.02 -0.04 0.97 0.99 2ysqA4 VAL 66 HG23 0.12 0.01 -0.17 -0.04 0.95 0.87 2ysqA4 ASN 67 H 0.04 0.09 0.11 -0.55 8.53 8.23 2ysqA4 ASN 67 HA 0.02 0.07 0.42 -0.75 4.76 4.52 2ysqA4 ASN 67 HB2 0.01 0.00 0.11 -0.04 2.88 2.97 2ysqA4 ASN 67 HB3 0.02 -0.01 0.03 -0.04 2.79 2.79 2ysqA4 ASN 67 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2ysqA4 ASN 67 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2ysqA4 GLN 68 H 0.02 0.19 0.20 -0.55 8.47 8.34 2ysqA4 GLN 68 HA 0.03 0.15 0.75 -0.75 4.36 4.53 2ysqA4 GLN 68 HB2 0.03 0.00 -0.02 -0.04 2.15 2.13 2ysqA4 GLN 68 HB3 0.03 0.04 0.03 -0.04 2.02 2.07 2ysqA4 GLN 68 HG2 0.05 -0.03 0.05 -0.04 2.40 2.43 2ysqA4 GLN 68 HG3 0.06 0.14 -0.40 -0.04 2.39 2.15 2ysqA4 GLN 68 HE21 0.06 -0.01 0.01 -0.04 6.97 6.99 2ysqA4 GLN 68 HE22 0.06 -0.01 0.01 -0.04 7.69 7.71 2ysqA4 GLU 69 H 0.02 0.13 0.12 -0.55 8.60 8.32 2ysqA4 GLU 69 HA 0.01 0.05 0.54 -0.75 4.29 4.14 2ysqA4 GLU 69 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 2ysqA4 GLU 69 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2ysqA4 GLU 69 HG2 0.00 0.12 -0.06 -0.04 2.34 2.36 2ysqA4 GLU 69 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 2ysqA4 ASP 70 H 0.00 0.13 0.23 -0.55 8.40 8.22 2ysqA4 ASP 70 HA 0.00 0.08 0.73 -0.75 4.63 4.69 2ysqA4 ASP 70 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 2ysqA4 ASP 70 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 2ysqA4 GLU 71 H -0.00 0.10 0.14 -0.55 8.60 8.28 2ysqA4 GLU 71 HA -0.00 0.10 0.49 -0.75 4.29 4.13 2ysqA4 GLU 71 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 2ysqA4 GLU 71 HB3 -0.01 0.02 0.14 -0.04 1.99 2.11 2ysqA4 GLU 71 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 2ysqA4 GLU 71 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 2ysqA4 VAL 72 H -0.00 0.07 0.15 -0.55 8.24 7.90 2ysqA4 VAL 72 HA -0.00 0.07 0.53 -0.75 4.13 3.98 2ysqA4 VAL 72 HB -0.00 -0.03 0.13 -0.04 2.12 2.17 2ysqA4 VAL 72 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 2ysqA4 VAL 72 HG23 -0.00 0.00 0.06 -0.04 0.95 0.97 2ysqA4 GLU 73 H -0.00 0.14 0.22 -0.55 8.60 8.41 2ysqA4 GLU 73 HA -0.00 0.19 0.91 -0.75 4.29 4.63 2ysqA4 GLU 73 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 2ysqA4 GLU 73 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 2ysqA4 GLU 73 HG2 0.00 0.05 -0.34 -0.04 2.34 2.01 2ysqA4 GLU 73 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 2ysqA4 GLU 74 H 0.00 0.21 0.20 -0.55 8.60 8.47 2ysqA4 GLU 74 HA 0.00 0.18 0.75 -0.75 4.29 4.47 2ysqA4 GLU 74 HB2 0.00 -0.05 0.13 -0.04 2.09 2.14 2ysqA4 GLU 74 HB3 -0.00 0.07 -0.16 -0.04 1.99 1.86 2ysqA4 GLU 74 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 2ysqA4 GLU 74 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.23 2ysqA4 GLY 75 H 0.00 0.25 0.19 -0.55 8.43 8.32 2ysqA4 GLY 75 HA2 0.00 0.04 0.42 -0.51 4.01 3.97 2ysqA4 GLY 75 HA3 0.00 0.11 0.40 -0.51 4.01 4.01 2ysqA4 SER 76 H 0.00 0.30 0.23 -0.55 8.46 8.45 2ysqA4 SER 76 HA 0.00 0.12 0.49 -0.75 4.49 4.34 2ysqA4 SER 76 HB2 0.00 -0.04 -0.14 -0.04 3.95 3.74 2ysqA4 SER 76 HB3 0.00 -0.06 0.09 -0.04 3.93 3.92 2ysqA4 GLY 77 H 0.00 0.12 0.02 -0.55 8.43 8.02 2ysqA4 GLY 77 HA2 0.00 0.10 0.53 -0.51 4.01 4.13 2ysqA4 GLY 77 HA3 0.00 0.04 0.41 -0.51 4.01 3.95 2ysqA4 PRO 78 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2ysqA4 PRO 78 HB2 0.00 0.07 0.12 -0.04 2.28 2.43 2ysqA4 PRO 78 HB3 0.00 0.01 0.14 -0.04 2.02 2.13 2ysqA4 PRO 78 HG2 0.00 0.05 -0.05 -0.04 2.03 2.00 2ysqA4 PRO 78 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2ysqA4 PRO 78 HD2 0.00 0.14 0.10 -0.04 3.68 3.89 2ysqA4 PRO 78 HD3 0.00 0.05 0.07 -0.04 3.65 3.73 2ysqA4 SER 79 H 0.00 0.20 0.23 -0.55 8.46 8.34 2ysqA4 SER 79 HA 0.00 0.16 0.66 -0.75 4.49 4.56 2ysqA4 SER 79 HB2 0.00 0.12 -0.18 -0.04 3.95 3.85 2ysqA4 SER 79 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 2ysqA4 SER 80 H 0.00 0.30 0.21 -0.55 8.46 8.42 2ysqA4 SER 80 HA 0.00 0.11 0.53 -0.75 4.49 4.37 2ysqA4 SER 80 HB2 0.00 -0.06 0.14 -0.04 3.95 3.99 2ysqA4 SER 80 HB3 0.00 0.11 -0.21 -0.04 3.93 3.79 2ysqA4 GLY 81 H -0.00 0.19 0.06 -0.55 8.43 8.14 2ysqA4 GLY 81 HA2 -0.00 0.06 0.16 -0.51 4.01 3.73 2ysqA4 GLY 81 HA3 -0.00 0.25 0.66 -0.51 4.01 4.41