============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 6 1.040 -30.060 84.177 0.888 -99.200 -91.000 TRP6 6 1.020 -29.136 83.188 -1.064 -99.200 -91.000 PHE 12 1.000 -20.320 68.244 2.798 -99.200 -91.000 TRP 16 1.040 -21.922 76.057 -2.808 -99.200 -91.000 TRP6 16 1.020 -21.102 77.765 -1.390 -99.200 -91.000 PHE 18 1.000 -31.497 74.667 3.207 -99.200 -91.000 TRP 19 1.040 -25.986 73.310 8.481 -99.200 -91.000 TRP6 19 1.020 -25.505 71.252 9.551 -99.200 -91.000 PHE 25 1.000 -24.664 70.174 4.970 -99.200 -91.000 HIS 30 0.900 -22.209 66.389 -8.680 -99.200 -91.000 PHE 39 1.000 -18.891 63.550 5.230 -99.200 -91.000 PHE 40 1.000 -20.416 70.640 7.711 -99.200 -91.000 HIS 50 0.900 -30.975 57.745 6.308 -99.200 -91.000 PHE 55 1.000 -32.137 64.729 -0.823 -99.200 -91.000 PHE 58 1.000 -23.445 64.204 5.011 -99.200 -91.000 PHE 60 1.000 -23.432 66.190 10.611 -99.200 -91.000 HIS 115 0.900 -36.582 60.059 -7.379 -99.200 -91.000 TYR 132 0.840 -33.200 73.395 -7.737 -99.200 -91.000 HIS 134 0.900 -42.136 74.942 -2.664 -99.200 -91.000 TRP 140 1.040 -38.858 81.380 2.780 -99.200 -91.000 TRP6 140 1.020 -38.632 81.817 0.468 -99.200 -91.000 HIS 146 0.900 -27.932 73.217 -9.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fyqA1 ALA 1 HA -0.93 -0.04 0.15 -0.75 4.34 2.77 2fyqA1 ALA 1 HB3 -0.79 -0.02 -0.07 -0.04 1.41 0.49 2fyqA1 PRO 2 HA 0.09 0.21 0.59 -0.51 4.44 4.82 2fyqA1 PRO 2 HB2 0.04 -0.10 0.05 -0.04 2.28 2.23 2fyqA1 PRO 2 HB3 0.08 0.08 0.10 -0.04 2.02 2.25 2fyqA1 PRO 2 HG2 -0.10 -0.15 0.05 -0.04 2.03 1.79 2fyqA1 PRO 2 HG3 0.10 0.11 0.06 -0.04 2.03 2.25 2fyqA1 PRO 2 HD2 -0.82 0.06 0.13 -0.04 3.68 3.02 2fyqA1 PRO 2 HD3 -0.02 0.18 0.10 -0.04 3.65 3.87 2fyqA1 PRO 3 HA 0.20 0.12 0.37 -0.51 4.44 4.62 2fyqA1 PRO 3 HB2 0.05 -0.01 0.08 -0.04 2.28 2.36 2fyqA1 PRO 3 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2fyqA1 PRO 3 HG2 0.04 0.04 0.10 -0.04 2.03 2.16 2fyqA1 PRO 3 HG3 0.04 0.09 0.10 -0.04 2.03 2.22 2fyqA1 PRO 3 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 2fyqA1 PRO 3 HD3 0.08 0.20 0.24 -0.04 3.65 4.12 2fyqA1 THR 4 H 0.04 0.10 -0.19 -0.55 8.28 7.68 2fyqA1 THR 4 HA 0.03 0.09 0.30 -0.75 4.39 4.06 2fyqA1 THR 4 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 2fyqA1 THR 4 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2fyqA1 LEU 5 H -0.06 0.12 -0.30 -0.55 8.37 7.59 2fyqA1 LEU 5 HA -0.07 0.09 0.43 -0.75 4.35 4.05 2fyqA1 LEU 5 HB2 -0.32 -0.07 0.06 -0.04 1.64 1.26 2fyqA1 LEU 5 HB3 -0.46 0.15 0.04 -0.04 1.64 1.33 2fyqA1 LEU 5 HG -0.49 0.04 -0.23 -0.04 1.64 0.91 2fyqA1 LEU 5 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.90 2fyqA1 LEU 5 HD23 -1.23 -0.02 -0.07 -0.04 0.89 -0.47 2fyqA1 TRP 6 H 0.07 0.42 -0.15 -0.55 7.97 7.76 2fyqA1 TRP 6 HA -0.03 0.02 0.45 -0.75 4.62 4.31 2fyqA1 TRP 6 HB2 -0.05 0.08 0.08 -0.04 3.23 3.29 2fyqA1 TRP 6 HB3 -0.04 -0.00 -0.05 -0.04 3.23 3.09 2fyqA1 TRP 6 HD1 -0.11 0.03 -0.39 -0.04 7.22 6.71 2fyqA1 TRP 6 HE1 -0.12 0.12 -0.07 -0.04 10.20 10.08 2fyqA1 TRP 6 HE3 -0.10 0.04 -0.06 -0.04 7.59 7.43 2fyqA1 TRP 6 HZ2 -0.12 0.01 -0.07 -0.04 7.44 7.23 2fyqA1 TRP 6 HZ3 -0.20 0.03 -0.78 -0.04 7.13 6.14 2fyqA1 TRP 6 HH2 -0.15 -0.07 -0.23 -0.04 7.19 6.70 2fyqA1 SER 7 H 0.14 0.35 -0.40 -0.55 8.46 8.01 2fyqA1 SER 7 HA 0.15 0.05 0.36 -0.75 4.49 4.29 2fyqA1 SER 7 HB2 0.05 -0.08 0.08 -0.04 3.95 3.96 2fyqA1 SER 7 HB3 0.07 -0.01 0.06 -0.04 3.93 4.02 2fyqA1 ARG 8 H 0.04 0.38 -0.46 -0.55 8.46 7.86 2fyqA1 ARG 8 HA 0.11 0.01 0.61 -0.75 4.34 4.32 2fyqA1 ARG 8 HB2 -0.36 0.17 0.13 -0.04 1.90 1.79 2fyqA1 ARG 8 HB3 -0.96 -0.13 0.14 -0.04 1.80 0.81 2fyqA1 ARG 8 HG2 -0.14 -0.06 0.04 -0.04 1.67 1.47 2fyqA1 ARG 8 HG3 -0.09 0.14 0.09 -0.04 1.67 1.77 2fyqA1 ARG 8 HD2 -0.12 -0.06 0.06 -0.04 3.22 3.05 2fyqA1 ARG 8 HD3 -0.49 0.22 0.07 -0.04 3.22 2.98 2fyqA1 VAL 9 H 0.20 0.40 -0.18 -0.55 8.24 8.11 2fyqA1 VAL 9 HA 0.30 0.17 0.76 -0.75 4.13 4.61 2fyqA1 VAL 9 HB 0.28 0.08 0.17 -0.04 2.12 2.61 2fyqA1 VAL 9 HG13 0.12 -0.01 -0.02 -0.04 0.97 1.02 2fyqA1 VAL 9 HG23 0.12 -0.01 0.10 -0.04 0.95 1.12 2fyqA1 THR 10 H 0.44 0.54 0.36 -0.55 8.28 9.07 2fyqA1 THR 10 HA 0.46 0.13 0.79 -0.75 4.39 5.02 2fyqA1 THR 10 HB 0.57 -0.12 -0.08 -0.04 4.32 4.66 2fyqA1 THR 10 HG23 0.40 0.04 -0.12 -0.04 1.22 1.51 2fyqA1 LYS 11 H 0.34 0.12 0.15 -0.55 8.42 8.47 2fyqA1 LYS 11 HA -0.83 0.20 0.61 -0.75 4.32 3.55 2fyqA1 LYS 11 HB2 -0.31 0.01 0.11 -0.04 1.87 1.64 2fyqA1 LYS 11 HB3 -0.04 -0.07 0.11 -0.04 1.79 1.75 2fyqA1 LYS 11 HG2 -0.24 -0.08 -0.03 -0.04 1.46 1.06 2fyqA1 LYS 11 HG3 -0.35 0.03 -0.15 -0.04 1.46 0.94 2fyqA1 LYS 11 HD2 -1.98 0.21 0.08 -0.04 1.69 -0.04 2fyqA1 LYS 11 HD3 -0.87 -0.09 -0.03 -0.04 1.68 0.65 2fyqA1 LYS 11 HE2 -0.38 -0.10 -0.04 -0.04 2.99 2.44 2fyqA1 LYS 11 HE3 -0.28 -0.11 -0.02 -0.04 2.99 2.54 2fyqA1 PHE 12 H -0.28 0.73 0.13 -0.55 8.34 8.36 2fyqA1 PHE 12 HA -0.09 -0.00 0.63 -0.75 4.62 4.41 2fyqA1 PHE 12 HB2 0.32 0.10 -0.43 -0.04 3.15 3.10 2fyqA1 PHE 12 HB3 0.11 -0.01 -0.33 -0.04 3.06 2.80 2fyqA1 PHE 12 HD2 -0.25 0.04 -0.17 -0.04 7.28 6.85 2fyqA1 PHE 12 HE2 -0.34 -0.08 -0.10 -0.04 7.38 6.82 2fyqA1 PHE 12 HZ -0.98 -0.01 -0.09 -0.04 7.32 6.19 2fyqA1 GLY 13 H -0.57 0.06 0.09 -0.55 8.43 7.45 2fyqA1 GLY 13 HA2 -0.34 -0.05 0.38 -0.51 4.01 3.49 2fyqA1 GLY 13 HA3 -0.42 0.33 0.48 -0.51 4.01 3.88 2fyqA1 SER 14 H -0.12 0.45 0.29 -0.55 8.46 8.53 2fyqA1 SER 14 HA -0.09 0.09 0.67 -0.75 4.49 4.41 2fyqA1 SER 14 HB2 0.01 -0.06 0.21 -0.04 3.95 4.07 2fyqA1 SER 14 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.91 2fyqA1 GLY 15 H -0.16 0.53 -0.39 -0.55 8.43 7.86 2fyqA1 GLY 15 HA2 -0.05 0.21 0.73 -0.51 4.01 4.39 2fyqA1 GLY 15 HA3 0.06 0.03 0.39 -0.51 4.01 3.98 2fyqA1 TRP 16 H 0.24 0.42 0.40 -0.55 7.97 8.48 2fyqA1 TRP 16 HA 0.21 0.14 0.97 -0.75 4.62 5.19 2fyqA1 TRP 16 HB2 0.08 -0.09 -0.28 -0.04 3.23 2.90 2fyqA1 TRP 16 HB3 0.12 0.02 -0.01 -0.04 3.23 3.32 2fyqA1 TRP 16 HD1 0.09 0.08 -0.21 -0.04 7.22 7.13 2fyqA1 TRP 16 HE1 0.07 0.06 -0.00 -0.04 10.20 10.29 2fyqA1 TRP 16 HE3 0.17 -0.02 -0.57 -0.04 7.59 7.14 2fyqA1 TRP 16 HZ2 0.07 -0.23 -0.38 -0.04 7.44 6.85 2fyqA1 TRP 16 HZ3 0.13 -0.01 -0.14 -0.04 7.13 7.07 2fyqA1 TRP 16 HH2 0.08 0.02 -0.33 -0.04 7.19 6.92 2fyqA1 GLY 17 H 0.39 0.62 0.36 -0.55 8.43 9.25 2fyqA1 GLY 17 HA2 -0.26 0.18 0.73 -0.51 4.01 4.15 2fyqA1 GLY 17 HA3 -0.74 -0.07 0.45 -0.51 4.01 3.14 2fyqA1 PHE 18 H -1.29 0.38 0.35 -0.55 8.34 7.24 2fyqA1 PHE 18 HA -0.18 0.41 0.98 -0.75 4.62 5.07 2fyqA1 PHE 18 HB2 -0.20 0.06 -0.21 -0.04 3.15 2.76 2fyqA1 PHE 18 HB3 -0.31 -0.11 0.10 -0.04 3.06 2.70 2fyqA1 PHE 18 HD2 -0.08 -0.04 -0.20 -0.04 7.28 6.91 2fyqA1 PHE 18 HE2 -0.08 0.01 -0.10 -0.04 7.38 7.17 2fyqA1 PHE 18 HZ -0.07 -0.06 -0.09 -0.04 7.32 7.07 2fyqA1 TRP 19 H -0.26 0.59 0.27 -0.55 7.97 8.03 2fyqA1 TRP 19 HA -0.00 0.11 0.95 -0.75 4.62 4.92 2fyqA1 TRP 19 HB2 -0.24 -0.00 0.23 -0.04 3.23 3.18 2fyqA1 TRP 19 HB3 -0.11 0.08 0.03 -0.04 3.23 3.19 2fyqA1 TRP 19 HD1 -0.01 0.18 0.06 -0.04 7.22 7.41 2fyqA1 TRP 19 HE1 -0.30 -0.01 -0.08 -0.04 10.20 9.77 2fyqA1 TRP 19 HE3 0.07 0.18 -0.20 -0.04 7.59 7.59 2fyqA1 TRP 19 HZ2 -1.50 -0.02 -0.09 -0.04 7.44 5.79 2fyqA1 TRP 19 HZ3 0.08 -0.04 -0.38 -0.04 7.13 6.75 2fyqA1 TRP 19 HH2 -1.06 -0.03 -0.10 -0.04 7.19 5.96 2fyqA1 VAL 20 H 0.10 0.43 0.37 -0.55 8.24 8.59 2fyqA1 VAL 20 HA 0.12 0.08 0.60 -0.75 4.13 4.18 2fyqA1 VAL 20 HB 0.14 -0.04 0.08 -0.04 2.12 2.26 2fyqA1 VAL 20 HG13 0.14 -0.04 -0.04 -0.04 0.97 0.99 2fyqA1 VAL 20 HG23 0.20 0.01 -0.04 -0.04 0.95 1.08 2fyqA1 SER 21 H 0.25 0.38 0.17 -0.55 8.46 8.71 2fyqA1 SER 21 HA 0.06 0.35 0.45 -0.75 4.49 4.59 2fyqA1 SER 21 HB2 0.07 0.05 0.16 -0.04 3.95 4.18 2fyqA1 SER 21 HB3 0.10 0.06 -0.15 -0.04 3.93 3.90 2fyqA1 PRO 22 HA -0.21 0.13 0.48 -0.51 4.44 4.33 2fyqA1 PRO 22 HB2 -0.02 -0.01 -0.05 -0.04 2.28 2.16 2fyqA1 PRO 22 HB3 -0.11 -0.09 -0.25 -0.04 2.02 1.53 2fyqA1 PRO 22 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 2fyqA1 PRO 22 HG3 -0.07 0.33 0.09 -0.04 2.03 2.34 2fyqA1 PRO 22 HD2 0.03 -0.00 0.14 -0.04 3.68 3.81 2fyqA1 PRO 22 HD3 0.01 0.23 -0.11 -0.04 3.65 3.74 2fyqA1 THR 23 H 0.15 0.01 -0.32 -0.55 8.28 7.57 2fyqA1 THR 23 HA 0.26 0.23 1.07 -0.75 4.39 5.19 2fyqA1 THR 23 HB 0.23 0.14 0.10 -0.04 4.32 4.75 2fyqA1 THR 23 HG23 0.08 0.03 -0.29 -0.04 1.22 1.01 2fyqA1 VAL 24 H 0.34 0.02 -0.04 -0.55 8.24 8.01 2fyqA1 VAL 24 HA 0.30 0.46 1.16 -0.75 4.13 5.29 2fyqA1 VAL 24 HB 0.17 -0.11 0.13 -0.04 2.12 2.27 2fyqA1 VAL 24 HG13 0.10 0.01 -0.13 -0.04 0.97 0.91 2fyqA1 VAL 24 HG23 0.12 -0.01 -0.07 -0.04 0.95 0.96 2fyqA1 PHE 25 H 0.21 0.65 0.43 -0.55 8.34 9.08 2fyqA1 PHE 25 HA -0.39 0.28 0.97 -0.75 4.62 4.73 2fyqA1 PHE 25 HB2 -0.90 0.01 -0.14 -0.04 3.15 2.08 2fyqA1 PHE 25 HB3 -0.09 -0.08 0.09 -0.04 3.06 2.94 2fyqA1 PHE 25 HD2 -1.78 -0.03 -0.24 -0.04 7.28 5.18 2fyqA1 PHE 25 HE2 -1.02 0.05 -0.23 -0.04 7.38 6.14 2fyqA1 PHE 25 HZ -0.09 0.09 -0.19 -0.04 7.32 7.09 2fyqA1 ILE 26 H -0.65 0.63 0.43 -0.55 8.25 8.10 2fyqA1 ILE 26 HA -0.58 0.30 1.21 -0.75 4.18 4.35 2fyqA1 ILE 26 HB -0.67 0.02 0.11 -0.04 1.89 1.30 2fyqA1 ILE 26 HG12 -0.06 0.10 0.14 -0.04 1.49 1.63 2fyqA1 ILE 26 HG13 -0.26 0.02 -0.07 -0.04 1.21 0.86 2fyqA1 ILE 26 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.72 2fyqA1 ILE 26 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.75 2fyqA1 THR 27 H -0.70 0.68 0.42 -0.55 8.28 8.14 2fyqA1 THR 27 HA -0.35 0.20 0.67 -0.75 4.39 4.16 2fyqA1 THR 27 HB -0.51 0.02 -0.13 -0.04 4.32 3.66 2fyqA1 THR 27 HG23 -0.38 -0.02 -0.31 -0.04 1.22 0.47 2fyqA1 THR 28 H -0.15 0.28 0.22 -0.55 8.28 8.08 2fyqA1 THR 28 HA -0.18 0.37 0.92 -0.75 4.39 4.74 2fyqA1 THR 28 HB -0.21 0.01 0.10 -0.04 4.32 4.18 2fyqA1 THR 28 HG23 -0.27 -0.05 0.04 -0.04 1.22 0.90 2fyqA1 THR 29 H -0.08 0.50 0.14 -0.55 8.28 8.29 2fyqA1 THR 29 HA -0.04 0.05 0.14 -0.75 4.39 3.78 2fyqA1 THR 29 HB 0.04 -0.07 0.09 -0.04 4.32 4.33 2fyqA1 THR 29 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 2fyqA1 HIS 30 H -0.04 0.07 -0.21 -0.55 8.41 7.68 2fyqA1 HIS 30 HA 0.02 0.11 0.21 -0.75 4.63 4.21 2fyqA1 HIS 30 HB2 0.01 0.02 0.10 -0.04 3.26 3.36 2fyqA1 HIS 30 HB3 0.01 -0.05 0.06 -0.04 3.20 3.18 2fyqA1 HIS 30 HD2 0.02 0.01 -0.27 -0.04 6.97 6.68 2fyqA1 HIS 30 HE1 -0.01 0.23 0.12 -0.04 7.75 8.05 2fyqA1 VAL 31 H -0.19 0.42 -0.42 -0.55 8.24 7.50 2fyqA1 VAL 31 HA 0.01 0.15 0.79 -0.75 4.13 4.32 2fyqA1 VAL 31 HB -0.04 -0.13 0.00 -0.04 2.12 1.92 2fyqA1 VAL 31 HG13 -0.21 0.02 -0.15 -0.04 0.97 0.59 2fyqA1 VAL 31 HG23 0.05 0.08 -0.11 -0.04 0.95 0.93 2fyqA1 VAL 32 H 0.02 0.39 -0.17 -0.55 8.24 7.94 2fyqA1 VAL 32 HA -0.01 0.01 0.29 -0.75 4.13 3.67 2fyqA1 VAL 32 HB 0.11 0.09 0.07 -0.04 2.12 2.35 2fyqA1 VAL 32 HG13 0.23 0.01 -0.17 -0.04 0.97 1.00 2fyqA1 VAL 32 HG23 0.14 -0.00 -0.12 -0.04 0.95 0.92 2fyqA1 PRO 33 HA -0.04 0.03 0.41 -0.51 4.44 4.33 2fyqA1 PRO 33 HB2 -0.03 0.06 -0.06 -0.04 2.28 2.20 2fyqA1 PRO 33 HB3 -0.13 0.01 0.13 -0.04 2.02 1.98 2fyqA1 PRO 33 HG2 0.16 0.01 0.06 -0.04 2.03 2.22 2fyqA1 PRO 33 HG3 -0.34 -0.03 0.11 -0.04 2.03 1.74 2fyqA1 PRO 33 HD2 -0.44 0.05 0.15 -0.04 3.68 3.40 2fyqA1 PRO 33 HD3 -0.70 0.14 0.21 -0.04 3.65 3.26 2fyqA1 THR 34 H -0.00 0.11 0.18 -0.55 8.28 8.01 2fyqA1 THR 34 HA 0.05 0.13 0.68 -0.75 4.39 4.49 2fyqA1 THR 34 HB 0.03 0.10 0.06 -0.04 4.32 4.47 2fyqA1 THR 34 HG23 0.00 -0.00 0.02 -0.04 1.22 1.19 2fyqA1 GLY 35 H 0.00 0.15 0.15 -0.55 8.43 8.19 2fyqA1 GLY 35 HA2 -0.02 0.02 0.31 -0.51 4.01 3.80 2fyqA1 GLY 35 HA3 -0.02 0.03 0.22 -0.51 4.01 3.73 2fyqA1 VAL 36 H -0.07 0.11 -0.24 -0.55 8.24 7.49 2fyqA1 VAL 36 HA -0.10 0.20 0.91 -0.75 4.13 4.38 2fyqA1 VAL 36 HB -0.19 -0.10 0.12 -0.04 2.12 1.91 2fyqA1 VAL 36 HG13 -0.06 0.05 -0.17 -0.04 0.97 0.74 2fyqA1 VAL 36 HG23 -0.28 0.01 -0.19 -0.04 0.95 0.45 2fyqA1 LYS 37 H -0.14 0.14 0.14 -0.55 8.42 8.01 2fyqA1 LYS 37 HA -0.16 0.21 0.86 -0.75 4.32 4.48 2fyqA1 LYS 37 HB2 -0.08 0.02 0.04 -0.04 1.87 1.81 2fyqA1 LYS 37 HB3 -0.08 -0.04 0.14 -0.04 1.79 1.77 2fyqA1 LYS 37 HG2 -0.07 0.03 -0.07 -0.04 1.46 1.30 2fyqA1 LYS 37 HG3 -0.07 0.01 -0.28 -0.04 1.46 1.07 2fyqA1 LYS 37 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 2fyqA1 LYS 37 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.57 2fyqA1 LYS 37 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.87 2fyqA1 LYS 37 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.89 2fyqA1 GLU 38 H -0.30 0.19 0.02 -0.55 8.60 7.97 2fyqA1 GLU 38 HA -0.24 0.22 0.55 -0.75 4.29 4.06 2fyqA1 GLU 38 HB2 -0.03 -0.02 -0.44 -0.04 2.09 1.55 2fyqA1 GLU 38 HB3 -0.07 0.07 -0.46 -0.04 1.99 1.48 2fyqA1 GLU 38 HG2 -0.09 -0.13 -0.19 -0.04 2.34 1.89 2fyqA1 GLU 38 HG3 -0.07 -0.03 -0.22 -0.04 2.34 1.97 2fyqA1 PHE 39 H -0.01 0.62 0.13 -0.55 8.34 8.53 2fyqA1 PHE 39 HA -0.10 0.14 0.69 -0.75 4.62 4.59 2fyqA1 PHE 39 HB2 -0.06 0.03 0.01 -0.04 3.15 3.09 2fyqA1 PHE 39 HB3 -0.07 0.04 -0.02 -0.04 3.06 2.96 2fyqA1 PHE 39 HD2 -0.42 -0.01 -0.03 -0.04 7.28 6.78 2fyqA1 PHE 39 HE2 -0.15 0.04 -0.09 -0.04 7.38 7.13 2fyqA1 PHE 39 HZ 0.06 0.06 -0.11 -0.04 7.32 7.28 2fyqA1 PHE 40 H -0.14 0.19 0.05 -0.55 8.34 7.89 2fyqA1 PHE 40 HA 0.08 0.07 0.29 -0.75 4.62 4.31 2fyqA1 PHE 40 HB2 -0.05 0.11 -0.11 -0.04 3.15 3.05 2fyqA1 PHE 40 HB3 -0.02 0.05 0.18 -0.04 3.06 3.23 2fyqA1 PHE 40 HD2 -0.00 -0.00 -0.09 -0.04 7.28 7.15 2fyqA1 PHE 40 HE2 -0.89 0.05 -0.07 -0.04 7.38 6.43 2fyqA1 PHE 40 HZ -0.48 0.08 -0.13 -0.04 7.32 6.76 2fyqA1 GLY 41 H 0.09 0.00 -0.52 -0.55 8.43 7.45 2fyqA1 GLY 41 HA2 0.04 -0.04 0.16 -0.51 4.01 3.67 2fyqA1 GLY 41 HA3 0.07 0.14 0.39 -0.51 4.01 4.11 2fyqA1 GLU 42 H 0.19 0.55 -0.42 -0.55 8.60 8.37 2fyqA1 GLU 42 HA 0.09 0.18 0.79 -0.75 4.29 4.60 2fyqA1 GLU 42 HB2 0.46 0.08 0.08 -0.04 2.09 2.68 2fyqA1 GLU 42 HB3 0.26 -0.00 -0.05 -0.04 1.99 2.16 2fyqA1 GLU 42 HG2 0.13 0.13 -0.14 -0.04 2.34 2.43 2fyqA1 GLU 42 HG3 0.29 -0.05 -0.02 -0.04 2.34 2.52 2fyqA1 PRO 43 HA -0.06 0.28 0.56 -0.51 4.44 4.72 2fyqA1 PRO 43 HB2 -0.02 -0.11 0.04 -0.04 2.28 2.15 2fyqA1 PRO 43 HB3 -0.02 0.08 0.14 -0.04 2.02 2.17 2fyqA1 PRO 43 HG2 0.02 -0.03 0.09 -0.04 2.03 2.06 2fyqA1 PRO 43 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2fyqA1 PRO 43 HD2 0.05 0.08 0.24 -0.04 3.68 4.02 2fyqA1 PRO 43 HD3 0.02 0.24 0.22 -0.04 3.65 4.10 2fyqA1 LEU 44 H -0.12 0.43 0.21 -0.55 8.37 8.35 2fyqA1 LEU 44 HA -0.13 0.08 0.25 -0.75 4.35 3.80 2fyqA1 LEU 44 HB2 -0.09 -0.03 0.09 -0.04 1.64 1.56 2fyqA1 LEU 44 HB3 -0.09 0.03 0.01 -0.04 1.64 1.55 2fyqA1 LEU 44 HG -0.26 0.06 -0.29 -0.04 1.64 1.11 2fyqA1 LEU 44 HD13 -0.17 0.04 -0.03 -0.04 0.93 0.73 2fyqA1 LEU 44 HD23 -0.66 0.00 -0.25 -0.04 0.89 -0.06 2fyqA1 SER 45 H -0.04 0.05 -0.22 -0.55 8.46 7.71 2fyqA1 SER 45 HA -0.01 0.13 0.40 -0.75 4.49 4.26 2fyqA1 SER 45 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 2fyqA1 SER 45 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 2fyqA1 SER 46 H -0.00 0.49 -0.48 -0.55 8.46 7.92 2fyqA1 SER 46 HA 0.02 0.13 0.72 -0.75 4.49 4.61 2fyqA1 SER 46 HB2 0.06 -0.08 0.17 -0.04 3.95 4.05 2fyqA1 SER 46 HB3 0.03 -0.07 0.05 -0.04 3.93 3.90 2fyqA1 ILE 47 H -0.03 0.51 -0.31 -0.55 8.25 7.87 2fyqA1 ILE 47 HA -0.10 0.21 0.91 -0.75 4.18 4.45 2fyqA1 ILE 47 HB -0.15 0.06 0.00 -0.04 1.89 1.76 2fyqA1 ILE 47 HG12 -0.27 -0.04 -0.22 -0.04 1.49 0.93 2fyqA1 ILE 47 HG13 -0.05 0.05 -0.31 -0.04 1.21 0.85 2fyqA1 ILE 47 HG23 -0.53 -0.01 -0.31 -0.04 0.93 0.04 2fyqA1 ILE 47 HD13 -0.14 -0.01 -0.16 -0.04 0.88 0.53 2fyqA1 ALA 48 H -0.06 0.67 0.24 -0.55 8.40 8.71 2fyqA1 ALA 48 HA 0.04 0.12 0.85 -0.75 4.34 4.58 2fyqA1 ALA 48 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 2fyqA1 ILE 49 H 0.11 0.24 0.07 -0.55 8.25 8.12 2fyqA1 ILE 49 HA 0.20 0.29 0.95 -0.75 4.18 4.87 2fyqA1 ILE 49 HB 0.16 -0.02 0.11 -0.04 1.89 2.09 2fyqA1 ILE 49 HG12 0.12 -0.00 -0.17 -0.04 1.49 1.40 2fyqA1 ILE 49 HG13 0.03 0.02 -0.36 -0.04 1.21 0.87 2fyqA1 ILE 49 HG23 0.34 -0.01 -0.20 -0.04 0.93 1.02 2fyqA1 ILE 49 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.88 2fyqA1 HIS 50 H 0.14 0.78 0.32 -0.55 8.41 9.10 2fyqA1 HIS 50 HA 0.06 0.12 0.87 -0.75 4.63 4.93 2fyqA1 HIS 50 HB2 0.07 -0.01 0.15 -0.04 3.26 3.44 2fyqA1 HIS 50 HB3 0.07 -0.02 -0.01 -0.04 3.20 3.19 2fyqA1 HIS 50 HD2 0.06 0.10 -0.65 -0.04 6.97 6.43 2fyqA1 HIS 50 HE1 0.04 -0.01 -0.06 -0.04 7.75 7.68 2fyqA1 GLN 51 H 0.11 0.24 0.17 -0.55 8.47 8.45 2fyqA1 GLN 51 HA 0.09 0.34 1.09 -0.75 4.36 5.13 2fyqA1 GLN 51 HB2 0.08 -0.03 0.05 -0.04 2.15 2.21 2fyqA1 GLN 51 HB3 0.06 0.05 -0.06 -0.04 2.02 2.03 2fyqA1 GLN 51 HG2 0.03 0.01 -0.08 -0.04 2.40 2.32 2fyqA1 GLN 51 HG3 0.12 -0.07 -0.47 -0.04 2.39 1.93 2fyqA1 GLN 51 HE21 0.13 0.04 -0.09 -0.04 6.97 7.01 2fyqA1 GLN 51 HE22 0.05 -0.02 -0.13 -0.04 7.69 7.56 2fyqA1 ALA 52 H 0.12 0.76 0.15 -0.55 8.40 8.89 2fyqA1 ALA 52 HA 0.04 0.08 0.79 -0.75 4.34 4.50 2fyqA1 ALA 52 HB3 0.03 -0.00 0.06 -0.04 1.41 1.46 2fyqA1 GLY 53 H 0.04 0.16 0.12 -0.55 8.43 8.20 2fyqA1 GLY 53 HA2 0.05 0.10 0.40 -0.51 4.01 4.05 2fyqA1 GLY 53 HA3 0.07 -0.04 0.61 -0.51 4.01 4.14 2fyqA1 GLU 54 H 0.08 0.13 0.31 -0.55 8.60 8.57 2fyqA1 GLU 54 HA 0.05 0.08 0.58 -0.75 4.29 4.24 2fyqA1 GLU 54 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 2fyqA1 GLU 54 HB3 0.03 -0.02 0.21 -0.04 1.99 2.17 2fyqA1 GLU 54 HG2 0.07 -0.01 -0.05 -0.04 2.34 2.31 2fyqA1 GLU 54 HG3 0.06 0.05 0.00 -0.04 2.34 2.41 2fyqA1 PHE 55 H 0.17 0.54 -0.19 -0.55 8.34 8.31 2fyqA1 PHE 55 HA -0.07 0.22 0.96 -0.75 4.62 4.97 2fyqA1 PHE 55 HB2 -0.02 0.04 -0.15 -0.04 3.15 2.98 2fyqA1 PHE 55 HB3 -0.00 -0.03 0.06 -0.04 3.06 3.05 2fyqA1 PHE 55 HD2 -0.05 -0.01 -0.41 -0.04 7.28 6.76 2fyqA1 PHE 55 HE2 -0.06 -0.01 -0.17 -0.04 7.38 7.10 2fyqA1 PHE 55 HZ -0.05 0.02 -0.13 -0.04 7.32 7.11 2fyqA1 THR 56 H -0.55 0.70 0.32 -0.55 8.28 8.20 2fyqA1 THR 56 HA -0.10 0.26 1.09 -0.75 4.39 4.89 2fyqA1 THR 56 HB -0.35 -0.00 -0.16 -0.04 4.32 3.77 2fyqA1 THR 56 HG23 -0.44 -0.00 -0.30 -0.04 1.22 0.43 2fyqA1 GLN 57 H -0.07 0.77 0.37 -0.55 8.47 8.99 2fyqA1 GLN 57 HA -0.37 0.29 1.09 -0.75 4.36 4.62 2fyqA1 GLN 57 HB2 0.12 -0.04 -0.02 -0.04 2.15 2.17 2fyqA1 GLN 57 HB3 0.06 -0.06 0.12 -0.04 2.02 2.10 2fyqA1 GLN 57 HG2 -0.03 0.04 -0.32 -0.04 2.40 2.04 2fyqA1 GLN 57 HG3 -0.01 0.04 -0.02 -0.04 2.39 2.36 2fyqA1 GLN 57 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.86 2fyqA1 GLN 57 HE22 -0.12 0.01 -0.17 -0.04 7.69 7.37 2fyqA1 PHE 58 H -0.22 0.75 0.38 -0.55 8.34 8.69 2fyqA1 PHE 58 HA -0.17 0.24 0.97 -0.75 4.62 4.90 2fyqA1 PHE 58 HB2 -0.08 -0.05 0.12 -0.04 3.15 3.10 2fyqA1 PHE 58 HB3 -0.68 0.00 -0.08 -0.04 3.06 2.26 2fyqA1 PHE 58 HD2 -0.09 0.04 -0.14 -0.04 7.28 7.05 2fyqA1 PHE 58 HE2 -0.59 -0.00 -0.18 -0.04 7.38 6.57 2fyqA1 PHE 58 HZ -0.60 0.01 -0.16 -0.04 7.32 6.52 2fyqA1 ARG 59 H -0.06 0.67 0.25 -0.55 8.46 8.76 2fyqA1 ARG 59 HA 0.16 0.30 0.97 -0.75 4.34 5.01 2fyqA1 ARG 59 HB2 -0.01 -0.04 0.04 -0.04 1.90 1.84 2fyqA1 ARG 59 HB3 -0.04 -0.07 0.22 -0.04 1.80 1.86 2fyqA1 ARG 59 HG2 0.08 0.16 -0.21 -0.04 1.67 1.66 2fyqA1 ARG 59 HG3 0.11 -0.04 -0.05 -0.04 1.67 1.65 2fyqA1 ARG 59 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2fyqA1 ARG 59 HD3 0.06 0.01 -0.05 -0.04 3.22 3.19 2fyqA1 PHE 60 H 0.48 0.66 0.23 -0.55 8.34 9.16 2fyqA1 PHE 60 HA 0.11 0.06 0.64 -0.75 4.62 4.67 2fyqA1 PHE 60 HB2 0.18 0.10 0.19 -0.04 3.15 3.58 2fyqA1 PHE 60 HB3 0.12 -0.12 0.12 -0.04 3.06 3.14 2fyqA1 PHE 60 HD2 0.27 0.11 -0.03 -0.04 7.28 7.59 2fyqA1 PHE 60 HE2 0.17 0.05 -0.09 -0.04 7.38 7.46 2fyqA1 PHE 60 HZ 0.20 -0.06 -0.16 -0.04 7.32 7.26 2fyqA1 SER 61 H 0.19 0.29 0.28 -0.55 8.46 8.66 2fyqA1 SER 61 HA 0.09 0.08 0.66 -0.75 4.49 4.57 2fyqA1 SER 61 HB2 0.09 -0.07 0.16 -0.04 3.95 4.10 2fyqA1 SER 61 HB3 0.06 -0.07 0.06 -0.04 3.93 3.94 2fyqA1 LYS 62 H 0.18 0.03 -0.01 -0.55 8.42 8.07 2fyqA1 LYS 62 HA 0.04 0.08 0.64 -0.75 4.32 4.32 2fyqA1 LYS 62 HB2 0.05 -0.03 0.03 -0.04 1.87 1.88 2fyqA1 LYS 62 HB3 0.06 -0.01 -0.00 -0.04 1.79 1.79 2fyqA1 LYS 62 HG2 -0.05 0.20 -0.33 -0.04 1.46 1.24 2fyqA1 LYS 62 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 2fyqA1 LYS 62 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 2fyqA1 LYS 62 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 2fyqA1 LYS 62 HE2 -0.06 0.13 -0.02 -0.04 2.99 3.00 2fyqA1 LYS 62 HE3 -0.03 -0.05 -0.00 -0.04 2.99 2.86 2fyqA1 LYS 63 H -0.01 0.12 0.08 -0.55 8.42 8.05 2fyqA1 LYS 63 HA -0.04 0.08 0.52 -0.75 4.32 4.12 2fyqA1 LYS 63 HB2 -0.06 -0.02 0.15 -0.04 1.87 1.91 2fyqA1 LYS 63 HB3 -0.09 -0.02 -0.04 -0.04 1.79 1.59 2fyqA1 LYS 63 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.33 2fyqA1 LYS 63 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 2fyqA1 LYS 63 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2fyqA1 LYS 63 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.62 2fyqA1 LYS 63 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2fyqA1 LYS 63 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2fyqA1 MET 64 H -0.25 0.57 0.29 -0.55 8.47 8.54 2fyqA1 MET 64 HA -0.34 0.08 0.56 -0.75 4.52 4.07 2fyqA1 MET 64 HB2 -1.15 0.09 0.10 -0.04 2.15 1.15 2fyqA1 MET 64 HB3 -0.81 -0.04 0.03 -0.04 2.03 1.18 2fyqA1 MET 64 HG2 -0.21 0.23 0.06 -0.04 2.63 2.67 2fyqA1 MET 64 HG3 -0.86 -0.06 -0.01 -0.04 2.56 1.60 2fyqA1 MET 64 HE3 -0.29 0.03 0.02 -0.04 2.10 1.81 2fyqA1 ARG 65 H -0.53 0.36 0.15 -0.55 8.46 7.90 2fyqA1 ARG 65 HA -0.46 0.19 0.80 -0.75 4.34 4.12 2fyqA1 ARG 65 HB2 -0.78 0.06 0.12 -0.04 1.90 1.25 2fyqA1 ARG 65 HB3 -0.47 -0.07 0.11 -0.04 1.80 1.34 2fyqA1 ARG 65 HG2 -1.84 -0.02 -0.35 -0.04 1.67 -0.58 2fyqA1 ARG 65 HG3 -1.86 0.04 -0.04 -0.04 1.67 -0.23 2fyqA1 ARG 65 HD2 -0.49 0.08 0.12 -0.04 3.22 2.89 2fyqA1 ARG 65 HD3 -0.53 0.02 -0.01 -0.04 3.22 2.67 2fyqA1 PRO 66 HA -0.11 0.08 0.38 -0.51 4.44 4.29 2fyqA1 PRO 66 HB2 -0.08 0.03 -0.02 -0.04 2.28 2.17 2fyqA1 PRO 66 HB3 -0.08 -0.01 0.05 -0.04 2.02 1.94 2fyqA1 PRO 66 HG2 -0.11 0.02 -0.05 -0.04 2.03 1.84 2fyqA1 PRO 66 HG3 -0.11 0.07 -0.04 -0.04 2.03 1.92 2fyqA1 PRO 66 HD2 -0.23 0.22 -0.16 -0.04 3.68 3.47 2fyqA1 PRO 66 HD3 -0.21 0.18 -0.55 -0.04 3.65 3.04 2fyqA1 ASP 67 H -0.15 0.07 -0.50 -0.55 8.40 7.27 2fyqA1 ASP 67 HA -0.07 0.07 0.53 -0.75 4.63 4.41 2fyqA1 ASP 67 HB2 -0.07 -0.02 0.02 -0.04 2.71 2.61 2fyqA1 ASP 67 HB3 -0.09 -0.03 0.03 -0.04 2.70 2.57 2fyqA1 LEU 68 H -0.12 0.46 -0.25 -0.55 8.37 7.90 2fyqA1 LEU 68 HA -0.05 0.05 0.58 -0.75 4.35 4.18 2fyqA1 LEU 68 HB2 -0.10 0.01 -0.09 -0.04 1.64 1.42 2fyqA1 LEU 68 HB3 -0.04 0.21 -0.14 -0.04 1.64 1.63 2fyqA1 LEU 68 HG -0.16 -0.13 -0.11 -0.04 1.64 1.20 2fyqA1 LEU 68 HD13 -0.11 0.04 -0.11 -0.04 0.93 0.70 2fyqA1 LEU 68 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 2fyqA1 THR 69 H -0.01 0.08 0.14 -0.55 8.28 7.94 2fyqA1 THR 69 HA 0.00 0.05 0.72 -0.75 4.39 4.41 2fyqA1 THR 69 HB 0.02 0.06 0.14 -0.04 4.32 4.50 2fyqA1 THR 69 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 2fyqA1 GLY 70 H 0.02 0.03 0.18 -0.55 8.43 8.12 2fyqA1 GLY 70 HA2 0.05 0.19 0.88 -0.51 4.01 4.63 2fyqA1 GLY 70 HA3 0.05 -0.06 0.38 -0.51 4.01 3.87 2fyqA1 MET 71 H 0.08 0.53 0.34 -0.55 8.47 8.88 2fyqA1 MET 71 HA 0.07 0.10 0.69 -0.75 4.52 4.63 2fyqA1 MET 71 HB2 0.12 0.02 0.24 -0.04 2.15 2.49 2fyqA1 MET 71 HB3 0.10 0.03 -0.05 -0.04 2.03 2.07 2fyqA1 MET 71 HG2 0.14 0.25 0.14 -0.04 2.63 3.12 2fyqA1 MET 71 HG3 0.19 -0.06 -0.16 -0.04 2.56 2.49 2fyqA1 MET 71 HE3 0.21 -0.02 -0.20 -0.04 2.10 2.04 2fyqA1 VAL 72 H 0.07 0.20 0.22 -0.55 8.24 8.18 2fyqA1 VAL 72 HA 0.05 0.08 0.60 -0.75 4.13 4.11 2fyqA1 VAL 72 HB 0.02 -0.01 0.16 -0.04 2.12 2.25 2fyqA1 VAL 72 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 2fyqA1 VAL 72 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 2fyqA1 LEU 73 H 0.06 0.18 0.24 -0.55 8.37 8.31 2fyqA1 LEU 73 HA 0.06 0.36 0.97 -0.75 4.35 5.00 2fyqA1 LEU 73 HB2 0.12 0.01 0.04 -0.04 1.64 1.76 2fyqA1 LEU 73 HB3 0.08 -0.05 0.17 -0.04 1.64 1.80 2fyqA1 LEU 73 HG 0.03 -0.02 -0.30 -0.04 1.64 1.31 2fyqA1 LEU 73 HD13 0.12 0.04 -0.09 -0.04 0.93 0.96 2fyqA1 LEU 73 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 2fyqA1 GLU 74 H 0.03 0.66 0.32 -0.55 8.60 9.06 2fyqA1 GLU 74 HA 0.00 0.12 0.84 -0.75 4.29 4.50 2fyqA1 GLU 74 HB2 0.05 0.05 -0.03 -0.04 2.09 2.12 2fyqA1 GLU 74 HB3 0.02 0.06 -0.03 -0.04 1.99 2.01 2fyqA1 GLU 74 HG2 0.02 0.00 -0.03 -0.04 2.34 2.28 2fyqA1 GLU 74 HG3 0.02 -0.07 -0.37 -0.04 2.34 1.88 2fyqA1 GLU 75 H -0.03 0.12 0.04 -0.55 8.60 8.19 2fyqA1 GLU 75 HA -0.13 -0.00 0.65 -0.75 4.29 4.05 2fyqA1 GLU 75 HB2 -0.06 -0.01 -0.01 -0.04 2.09 1.97 2fyqA1 GLU 75 HB3 -0.03 -0.05 0.11 -0.04 1.99 1.98 2fyqA1 GLU 75 HG2 -0.05 -0.05 -0.26 -0.04 2.34 1.95 2fyqA1 GLU 75 HG3 -0.05 0.15 -0.13 -0.04 2.34 2.27 2fyqA1 GLY 76 H -0.07 0.52 0.25 -0.55 8.43 8.58 2fyqA1 GLY 76 HA2 -0.05 0.07 0.25 -0.51 4.01 3.76 2fyqA1 GLY 76 HA3 -0.07 -0.01 0.36 -0.51 4.01 3.77 2fyqA1 CYS 77 H -0.05 0.24 0.10 -0.55 8.50 8.24 2fyqA1 CYS 77 HA -0.02 0.13 0.56 -0.75 4.58 4.49 2fyqA1 CYS 77 HB2 -0.26 0.03 -0.01 -0.04 2.97 2.68 2fyqA1 CYS 77 HB3 -0.09 0.03 -0.31 -0.04 2.97 2.56 2fyqA1 PRO 78 HA -0.04 0.02 0.46 -0.51 4.44 4.37 2fyqA1 PRO 78 HB2 -0.05 0.07 -0.04 -0.04 2.28 2.21 2fyqA1 PRO 78 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2fyqA1 PRO 78 HG2 -0.03 0.03 0.03 -0.04 2.03 2.03 2fyqA1 PRO 78 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 2fyqA1 PRO 78 HD2 -0.12 0.10 0.11 -0.04 3.68 3.73 2fyqA1 PRO 78 HD3 -0.03 0.14 0.13 -0.04 3.65 3.84 2fyqA1 GLU 79 H -0.03 0.05 0.16 -0.55 8.60 8.23 2fyqA1 GLU 79 HA -0.03 0.19 0.41 -0.75 4.29 4.10 2fyqA1 GLU 79 HB2 -0.02 -0.06 0.13 -0.04 2.09 2.10 2fyqA1 GLU 79 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.92 2fyqA1 GLU 79 HG2 -0.02 0.06 0.08 -0.04 2.34 2.41 2fyqA1 GLU 79 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2fyqA1 GLY 80 H -0.03 0.74 0.29 -0.55 8.43 8.89 2fyqA1 GLY 80 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 2fyqA1 GLY 80 HA3 -0.03 0.04 0.41 -0.51 4.01 3.92 2fyqA1 THR 81 H -0.07 0.50 -0.32 -0.55 8.28 7.84 2fyqA1 THR 81 HA -0.08 -0.00 0.42 -0.75 4.39 3.97 2fyqA1 THR 81 HB -0.17 -0.06 -0.06 -0.04 4.32 3.99 2fyqA1 THR 81 HG23 -0.44 0.01 -0.22 -0.04 1.22 0.53 2fyqA1 VAL 82 H -0.05 0.11 0.24 -0.55 8.24 7.99 2fyqA1 VAL 82 HA -0.01 0.25 0.96 -0.75 4.13 4.57 2fyqA1 VAL 82 HB -0.01 -0.05 0.22 -0.04 2.12 2.24 2fyqA1 VAL 82 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2fyqA1 VAL 82 HG23 -0.01 0.01 0.05 -0.04 0.95 0.95 2fyqA1 CYS 83 H 0.00 0.62 0.37 -0.55 8.50 8.95 2fyqA1 CYS 83 HA 0.10 0.24 1.01 -0.75 4.58 5.17 2fyqA1 CYS 83 HB2 0.05 -0.06 -0.07 -0.04 2.97 2.84 2fyqA1 CYS 83 HB3 0.06 0.00 -0.01 -0.04 2.97 2.98 2fyqA1 SER 84 H 0.05 0.73 0.37 -0.55 8.46 9.07 2fyqA1 SER 84 HA -0.08 0.25 0.85 -0.75 4.49 4.76 2fyqA1 SER 84 HB2 0.08 -0.01 -0.08 -0.04 3.95 3.90 2fyqA1 SER 84 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.84 2fyqA1 VAL 85 H -0.23 0.70 0.27 -0.55 8.24 8.43 2fyqA1 VAL 85 HA -0.42 0.32 0.93 -0.75 4.13 4.21 2fyqA1 VAL 85 HB -0.32 -0.05 0.16 -0.04 2.12 1.87 2fyqA1 VAL 85 HG13 -0.34 0.00 -0.25 -0.04 0.97 0.34 2fyqA1 VAL 85 HG23 -0.95 0.01 -0.14 -0.04 0.95 -0.17 2fyqA1 LEU 86 H -0.32 0.65 0.11 -0.55 8.37 8.26 2fyqA1 LEU 86 HA -0.44 0.03 0.38 -0.75 4.35 3.57 2fyqA1 LEU 86 HB2 -0.49 0.03 0.19 -0.04 1.64 1.32 2fyqA1 LEU 86 HB3 -1.46 0.02 -0.01 -0.04 1.64 0.14 2fyqA1 LEU 86 HG -0.53 0.07 -0.09 -0.04 1.64 1.05 2fyqA1 LEU 86 HD13 -0.84 -0.01 -0.14 -0.04 0.93 -0.10 2fyqA1 LEU 86 HD23 -0.92 -0.02 -0.23 -0.04 0.89 -0.32 2fyqA1 ILE 87 H 0.03 0.40 0.05 -0.55 8.25 8.17 2fyqA1 ILE 87 HA -0.23 0.10 0.58 -0.75 4.18 3.88 2fyqA1 ILE 87 HB -0.06 0.25 0.15 -0.04 1.89 2.18 2fyqA1 ILE 87 HG12 -0.19 0.02 -0.06 -0.04 1.49 1.22 2fyqA1 ILE 87 HG13 -0.18 -0.07 -0.25 -0.04 1.21 0.66 2fyqA1 ILE 87 HG23 -0.16 -0.02 -0.26 -0.04 0.93 0.45 2fyqA1 ILE 87 HD13 -0.18 -0.01 -0.01 -0.04 0.88 0.64 2fyqA1 LYS 88 H -0.68 0.22 0.17 -0.55 8.42 7.58 2fyqA1 LYS 88 HA -0.28 0.26 0.87 -0.75 4.32 4.41 2fyqA1 LYS 88 HB2 -1.56 -0.03 -0.01 -0.04 1.87 0.22 2fyqA1 LYS 88 HB3 -0.50 0.06 -0.09 -0.04 1.79 1.21 2fyqA1 LYS 88 HG2 -0.15 0.01 -0.05 -0.04 1.46 1.23 2fyqA1 LYS 88 HG3 0.09 -0.02 -0.14 -0.04 1.46 1.35 2fyqA1 LYS 88 HD2 0.13 0.02 -0.15 -0.04 1.69 1.65 2fyqA1 LYS 88 HD3 0.11 -0.06 -0.07 -0.04 1.68 1.62 2fyqA1 LYS 88 HE2 0.07 -0.10 -0.06 -0.04 2.99 2.86 2fyqA1 LYS 88 HE3 0.37 0.00 0.00 -0.04 2.99 3.33 2fyqA1 ARG 89 H -0.14 0.64 0.09 -0.55 8.46 8.50 2fyqA1 ARG 89 HA 0.15 0.21 0.76 -0.75 4.34 4.70 2fyqA1 ARG 89 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.85 2fyqA1 ARG 89 HB3 0.07 -0.12 0.07 -0.04 1.80 1.78 2fyqA1 ARG 89 HG2 -0.06 0.07 -0.36 -0.04 1.67 1.28 2fyqA1 ARG 89 HG3 -0.02 -0.00 -0.12 -0.04 1.67 1.48 2fyqA1 ARG 89 HD2 0.05 -0.04 -0.05 -0.04 3.22 3.14 2fyqA1 ARG 89 HD3 0.09 0.03 -0.01 -0.04 3.22 3.29 2fyqA1 ASP 90 H 0.28 0.17 0.10 -0.55 8.40 8.39 2fyqA1 ASP 90 HA 0.35 0.16 0.34 -0.75 4.63 4.73 2fyqA1 ASP 90 HB2 0.13 -0.07 0.10 -0.04 2.71 2.83 2fyqA1 ASP 90 HB3 0.10 0.03 0.00 -0.04 2.70 2.79 2fyqA1 SER 91 H 0.10 0.00 -0.30 -0.55 8.46 7.71 2fyqA1 SER 91 HA 0.05 0.11 0.42 -0.75 4.49 4.32 2fyqA1 SER 91 HB2 0.02 0.05 0.06 -0.04 3.95 4.03 2fyqA1 SER 91 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 2fyqA1 GLY 92 H 0.08 0.46 -0.46 -0.55 8.43 7.96 2fyqA1 GLY 92 HA2 0.04 0.09 0.25 -0.51 4.01 3.89 2fyqA1 GLY 92 HA3 0.01 0.15 0.77 -0.51 4.01 4.43 2fyqA1 GLU 93 H -0.03 -0.07 -0.20 -0.55 8.60 7.75 2fyqA1 GLU 93 HA -0.12 0.06 0.36 -0.75 4.29 3.84 2fyqA1 GLU 93 HB2 -0.05 -0.00 0.02 -0.04 2.09 2.02 2fyqA1 GLU 93 HB3 -0.05 -0.14 0.01 -0.04 1.99 1.78 2fyqA1 GLU 93 HG2 -0.10 0.07 -0.54 -0.04 2.34 1.72 2fyqA1 GLU 93 HG3 -0.09 0.04 -0.02 -0.04 2.34 2.23 2fyqA1 LEU 94 H -0.26 0.12 0.22 -0.55 8.37 7.89 2fyqA1 LEU 94 HA -0.43 0.26 0.94 -0.75 4.35 4.37 2fyqA1 LEU 94 HB2 -0.59 -0.05 0.10 -0.04 1.64 1.06 2fyqA1 LEU 94 HB3 -1.61 0.03 0.01 -0.04 1.64 0.03 2fyqA1 LEU 94 HG -0.52 -0.03 0.07 -0.04 1.64 1.13 2fyqA1 LEU 94 HD13 -1.27 -0.01 -0.01 -0.04 0.93 -0.41 2fyqA1 LEU 94 HD23 -0.81 0.02 -0.11 -0.04 0.89 -0.05 2fyqA1 LEU 95 H -0.02 0.80 0.12 -0.55 8.37 8.72 2fyqA1 LEU 95 HA -0.02 0.17 0.81 -0.75 4.35 4.56 2fyqA1 LEU 95 HB2 -0.06 -0.05 -0.29 -0.04 1.64 1.19 2fyqA1 LEU 95 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.59 2fyqA1 LEU 95 HG -0.02 0.03 -0.17 -0.04 1.64 1.44 2fyqA1 LEU 95 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.82 2fyqA1 LEU 95 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 2fyqA1 PRO 96 HA 0.09 0.24 0.67 -0.51 4.44 4.93 2fyqA1 PRO 96 HB2 0.09 -0.01 -0.07 -0.04 2.28 2.26 2fyqA1 PRO 96 HB3 0.30 0.03 0.01 -0.04 2.02 2.33 2fyqA1 PRO 96 HG2 0.11 -0.01 0.08 -0.04 2.03 2.17 2fyqA1 PRO 96 HG3 0.29 0.07 0.01 -0.04 2.03 2.36 2fyqA1 PRO 96 HD2 0.04 0.14 0.02 -0.04 3.68 3.85 2fyqA1 PRO 96 HD3 0.16 0.07 -0.17 -0.04 3.65 3.68 2fyqA1 LEU 97 H -0.09 0.47 0.37 -0.55 8.37 8.58 2fyqA1 LEU 97 HA -0.03 0.15 0.97 -0.75 4.35 4.68 2fyqA1 LEU 97 HB2 -0.14 -0.06 0.15 -0.04 1.64 1.56 2fyqA1 LEU 97 HB3 -0.07 -0.00 0.01 -0.04 1.64 1.53 2fyqA1 LEU 97 HG -0.06 0.22 -0.14 -0.04 1.64 1.62 2fyqA1 LEU 97 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.77 2fyqA1 LEU 97 HD23 -0.03 0.02 -0.21 -0.04 0.89 0.64 2fyqA1 ALA 98 H -0.02 0.14 0.17 -0.55 8.40 8.14 2fyqA1 ALA 98 HA -0.03 0.33 0.80 -0.75 4.34 4.68 2fyqA1 ALA 98 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2fyqA1 VAL 99 H -0.03 0.68 0.33 -0.55 8.24 8.67 2fyqA1 VAL 99 HA -0.01 0.19 0.81 -0.75 4.13 4.37 2fyqA1 VAL 99 HB -0.05 -0.03 -0.15 -0.04 2.12 1.85 2fyqA1 VAL 99 HG13 0.07 -0.01 -0.50 -0.04 0.97 0.49 2fyqA1 VAL 99 HG23 -0.11 0.01 -0.46 -0.04 0.95 0.36 2fyqA1 ARG 100 H 0.01 0.64 0.22 -0.55 8.46 8.77 2fyqA1 ARG 100 HA -0.01 0.23 0.87 -0.75 4.34 4.69 2fyqA1 ARG 100 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 2fyqA1 ARG 100 HB3 0.00 -0.06 0.17 -0.04 1.80 1.88 2fyqA1 ARG 100 HG2 -0.01 0.04 -0.17 -0.04 1.67 1.48 2fyqA1 ARG 100 HG3 -0.01 0.17 -0.08 -0.04 1.67 1.71 2fyqA1 ARG 100 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2fyqA1 ARG 100 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2fyqA1 MET 101 H -0.01 0.77 0.10 -0.55 8.47 8.79 2fyqA1 MET 101 HA 0.03 0.02 0.43 -0.75 4.52 4.24 2fyqA1 MET 101 HB2 -0.03 0.03 0.03 -0.04 2.15 2.14 2fyqA1 MET 101 HB3 -0.01 0.04 -0.04 -0.04 2.03 1.98 2fyqA1 MET 101 HG2 0.03 0.17 -0.08 -0.04 2.63 2.71 2fyqA1 MET 101 HG3 0.04 -0.04 -0.17 -0.04 2.56 2.34 2fyqA1 MET 101 HE3 0.03 0.04 -0.32 -0.04 2.10 1.81 2fyqA1 GLY 102 H -0.00 0.75 0.26 -0.55 8.43 8.89 2fyqA1 GLY 102 HA2 -0.01 0.09 0.83 -0.51 4.01 4.41 2fyqA1 GLY 102 HA3 -0.01 -0.07 0.36 -0.51 4.01 3.78 2fyqA1 ALA 103 H -0.02 0.07 0.17 -0.55 8.40 8.08 2fyqA1 ALA 103 HA -0.03 0.14 0.59 -0.75 4.34 4.28 2fyqA1 ALA 103 HB3 -0.02 0.01 0.07 -0.04 1.41 1.44 2fyqA1 ILE 104 H -0.04 0.19 0.28 -0.55 8.25 8.13 2fyqA1 ILE 104 HA -0.11 0.31 1.05 -0.75 4.18 4.67 2fyqA1 ILE 104 HB -0.05 -0.09 0.17 -0.04 1.89 1.88 2fyqA1 ILE 104 HG12 -0.12 0.00 -0.07 -0.04 1.49 1.25 2fyqA1 ILE 104 HG13 -0.07 0.01 -0.01 -0.04 1.21 1.11 2fyqA1 ILE 104 HG23 -0.17 0.02 -0.14 -0.04 0.93 0.59 2fyqA1 ILE 104 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 2fyqA1 ALA 105 H -0.12 0.75 0.44 -0.55 8.40 8.92 2fyqA1 ALA 105 HA 0.00 0.20 0.72 -0.75 4.34 4.50 2fyqA1 ALA 105 HB3 -0.02 0.01 -0.13 -0.04 1.41 1.23 2fyqA1 SER 106 H 0.04 0.22 0.16 -0.55 8.46 8.34 2fyqA1 SER 106 HA 0.05 0.25 0.83 -0.75 4.49 4.87 2fyqA1 SER 106 HB2 0.04 0.01 0.14 -0.04 3.95 4.10 2fyqA1 SER 106 HB3 0.04 -0.03 -0.11 -0.04 3.93 3.78 2fyqA1 MET 107 H 0.01 0.70 0.23 -0.55 8.47 8.86 2fyqA1 MET 107 HA 0.00 0.14 0.75 -0.75 4.52 4.66 2fyqA1 MET 107 HB2 -0.01 0.04 -0.01 -0.04 2.15 2.12 2fyqA1 MET 107 HB3 -0.01 0.05 -0.14 -0.04 2.03 1.89 2fyqA1 MET 107 HG2 -0.01 0.00 -0.15 -0.04 2.63 2.43 2fyqA1 MET 107 HG3 -0.02 -0.06 -0.45 -0.04 2.56 1.99 2fyqA1 MET 107 HE3 -0.06 0.04 -0.24 -0.04 2.10 1.80 2fyqA1 ARG 108 H 0.00 0.15 0.11 -0.55 8.46 8.17 2fyqA1 ARG 108 HA 0.00 0.25 0.60 -0.75 4.34 4.45 2fyqA1 ARG 108 HB2 0.00 0.01 -0.03 -0.04 1.90 1.84 2fyqA1 ARG 108 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 2fyqA1 ARG 108 HG2 -0.00 -0.14 -0.38 -0.04 1.67 1.11 2fyqA1 ARG 108 HG3 0.00 0.05 -0.42 -0.04 1.67 1.25 2fyqA1 ARG 108 HD2 0.00 0.00 -0.13 -0.04 3.22 3.06 2fyqA1 ARG 108 HD3 0.00 0.03 -0.11 -0.04 3.22 3.10 2fyqA1 ILE 109 H 0.00 0.90 0.25 -0.55 8.25 8.85 2fyqA1 ILE 109 HA -0.01 0.10 0.81 -0.75 4.18 4.33 2fyqA1 ILE 109 HB -0.01 0.04 0.03 -0.04 1.89 1.92 2fyqA1 ILE 109 HG12 -0.01 0.03 -0.20 -0.04 1.49 1.26 2fyqA1 ILE 109 HG13 -0.01 -0.05 -0.80 -0.04 1.21 0.32 2fyqA1 ILE 109 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.73 2fyqA1 ILE 109 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 2fyqA1 GLN 110 H -0.01 0.18 0.08 -0.55 8.47 8.17 2fyqA1 GLN 110 HA -0.01 0.04 0.33 -0.75 4.36 3.96 2fyqA1 GLN 110 HB2 -0.04 0.11 -0.11 -0.04 2.15 2.07 2fyqA1 GLN 110 HB3 -0.03 0.03 0.20 -0.04 2.02 2.18 2fyqA1 GLN 110 HG2 -0.03 -0.05 -0.04 -0.04 2.40 2.25 2fyqA1 GLN 110 HG3 -0.04 0.06 0.01 -0.04 2.39 2.38 2fyqA1 GLN 110 HE21 -0.01 0.01 0.04 -0.04 6.97 6.98 2fyqA1 GLN 110 HE22 -0.01 -0.02 0.06 -0.04 7.69 7.68 2fyqA1 GLY 111 H -0.00 0.04 -0.36 -0.55 8.43 7.56 2fyqA1 GLY 111 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.70 2fyqA1 GLY 111 HA3 -0.00 0.14 0.31 -0.51 4.01 3.95 2fyqA1 ARG 112 H -0.00 0.50 -0.53 -0.55 8.46 7.87 2fyqA1 ARG 112 HA 0.01 0.15 0.89 -0.75 4.34 4.63 2fyqA1 ARG 112 HB2 0.01 0.10 0.01 -0.04 1.90 1.97 2fyqA1 ARG 112 HB3 0.02 0.02 -0.06 -0.04 1.80 1.74 2fyqA1 ARG 112 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.57 2fyqA1 ARG 112 HG3 0.00 0.06 -0.15 -0.04 1.67 1.55 2fyqA1 ARG 112 HD2 0.01 0.03 -0.02 -0.04 3.22 3.19 2fyqA1 ARG 112 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 2fyqA1 LEU 113 H 0.01 0.15 0.11 -0.55 8.37 8.10 2fyqA1 LEU 113 HA 0.01 0.16 0.59 -0.75 4.35 4.36 2fyqA1 LEU 113 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2fyqA1 LEU 113 HB3 0.02 -0.02 -0.16 -0.04 1.64 1.45 2fyqA1 LEU 113 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 2fyqA1 LEU 113 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2fyqA1 LEU 113 HD23 0.01 -0.01 -0.40 -0.04 0.89 0.45 2fyqA1 VAL 114 H 0.02 0.73 0.27 -0.55 8.24 8.71 2fyqA1 VAL 114 HA 0.05 0.04 0.89 -0.75 4.13 4.35 2fyqA1 VAL 114 HB 0.00 0.07 0.11 -0.04 2.12 2.25 2fyqA1 VAL 114 HG13 0.00 -0.03 -0.24 -0.04 0.97 0.66 2fyqA1 VAL 114 HG23 0.02 0.02 -0.19 -0.04 0.95 0.77 2fyqA1 HIS 115 H 0.13 0.11 0.17 -0.55 8.41 8.27 2fyqA1 HIS 115 HA -0.02 0.18 0.81 -0.75 4.63 4.84 2fyqA1 HIS 115 HB2 -0.02 -0.06 0.08 -0.04 3.26 3.22 2fyqA1 HIS 115 HB3 -0.02 0.01 0.19 -0.04 3.20 3.33 2fyqA1 HIS 115 HD2 -0.09 0.20 -0.31 -0.04 6.97 6.73 2fyqA1 HIS 115 HE1 -0.05 0.06 -0.07 -0.04 7.75 7.65 2fyqA1 GLY 116 H -0.22 0.70 0.44 -0.55 8.43 8.80 2fyqA1 GLY 116 HA2 -0.23 0.00 0.76 -0.51 4.01 4.03 2fyqA1 GLY 116 HA3 -0.13 0.02 0.27 -0.51 4.01 3.66 2fyqA1 GLN 117 H -0.17 0.65 0.30 -0.55 8.47 8.71 2fyqA1 GLN 117 HA -0.10 0.31 1.03 -0.75 4.36 4.84 2fyqA1 GLN 117 HB2 -0.13 -0.04 -0.11 -0.04 2.15 1.82 2fyqA1 GLN 117 HB3 -0.13 -0.06 0.03 -0.04 2.02 1.82 2fyqA1 GLN 117 HG2 -0.04 0.07 -0.24 -0.04 2.40 2.15 2fyqA1 GLN 117 HG3 -0.07 0.03 -0.51 -0.04 2.39 1.80 2fyqA1 GLN 117 HE21 -0.05 0.32 -0.11 -0.04 6.97 7.09 2fyqA1 GLN 117 HE22 -0.04 0.47 -0.13 -0.04 7.69 7.95 2fyqA1 SER 118 H -0.04 0.37 0.20 -0.55 8.46 8.44 2fyqA1 SER 118 HA -0.01 0.27 0.96 -0.75 4.49 4.96 2fyqA1 SER 118 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 2fyqA1 SER 118 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2fyqA1 GLY 119 H 0.05 0.56 0.40 -0.55 8.43 8.89 2fyqA1 GLY 119 HA2 0.03 0.12 0.56 -0.51 4.01 4.21 2fyqA1 GLY 119 HA3 0.08 0.02 0.18 -0.51 4.01 3.77 2fyqA1 MET 120 H 0.03 0.63 0.25 -0.55 8.47 8.83 2fyqA1 MET 120 HA 0.03 0.35 1.21 -0.75 4.52 5.36 2fyqA1 MET 120 HB2 0.01 -0.05 0.04 -0.04 2.15 2.11 2fyqA1 MET 120 HB3 0.01 -0.03 0.17 -0.04 2.03 2.14 2fyqA1 MET 120 HG2 0.01 0.21 -0.32 -0.04 2.63 2.49 2fyqA1 MET 120 HG3 0.01 0.05 0.05 -0.04 2.56 2.63 2fyqA1 MET 120 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 2fyqA1 LEU 121 H 0.02 0.54 0.23 -0.55 8.37 8.61 2fyqA1 LEU 121 HA -0.01 0.11 0.61 -0.75 4.35 4.32 2fyqA1 LEU 121 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 2fyqA1 LEU 121 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.60 2fyqA1 LEU 121 HG 0.03 -0.03 -0.16 -0.04 1.64 1.43 2fyqA1 LEU 121 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.68 2fyqA1 LEU 121 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.74 2fyqA1 LEU 122 H -0.01 0.67 0.24 -0.55 8.37 8.72 2fyqA1 LEU 122 HA 0.00 0.19 0.64 -0.75 4.35 4.43 2fyqA1 LEU 122 HB2 -0.00 -0.01 0.02 -0.04 1.64 1.60 2fyqA1 LEU 122 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 2fyqA1 LEU 122 HG -0.00 0.04 -0.14 -0.04 1.64 1.49 2fyqA1 LEU 122 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.72 2fyqA1 LEU 122 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 2fyqA1 THR 134 HA -0.05 -0.05 0.13 -0.75 4.39 3.67 2fyqA1 THR 134 HB -0.08 0.02 -0.06 -0.04 4.32 4.15 2fyqA1 THR 134 HG23 -0.22 -0.01 -0.04 -0.04 1.22 0.90 2fyqA1 ILE 135 H 0.03 0.13 0.08 -0.55 8.25 7.94 2fyqA1 ILE 135 HA 0.07 0.26 0.69 -0.75 4.18 4.44 2fyqA1 ILE 135 HB 0.07 -0.01 0.13 -0.04 1.89 2.04 2fyqA1 ILE 135 HG12 0.06 0.04 -0.03 -0.04 1.49 1.52 2fyqA1 ILE 135 HG13 0.11 -0.17 -0.16 -0.04 1.21 0.95 2fyqA1 ILE 135 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 2fyqA1 ILE 135 HD13 0.09 0.01 -0.03 -0.04 0.88 0.91 2fyqA1 PRO 136 HA 0.16 0.09 0.38 -0.51 4.44 4.57 2fyqA1 PRO 136 HB2 0.09 0.04 0.06 -0.04 2.28 2.44 2fyqA1 PRO 136 HB3 0.09 0.05 0.10 -0.04 2.02 2.22 2fyqA1 PRO 136 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 2fyqA1 PRO 136 HG3 0.07 0.06 0.07 -0.04 2.03 2.19 2fyqA1 PRO 136 HD2 0.07 0.08 0.20 -0.04 3.68 3.99 2fyqA1 PRO 136 HD3 0.07 0.19 0.19 -0.04 3.65 4.06 2fyqA1 GLY 137 H 0.13 0.06 -0.21 -0.55 8.43 7.87 2fyqA1 GLY 137 HA2 0.17 0.27 0.48 -0.51 4.01 4.42 2fyqA1 GLY 137 HA3 0.19 -0.04 0.30 -0.51 4.01 3.96 2fyqA1 ASP 138 H 0.20 0.39 -0.59 -0.55 8.40 7.85 2fyqA1 ASP 138 HA 0.24 0.18 0.56 -0.75 4.63 4.86 2fyqA1 ASP 138 HB2 0.06 0.12 -0.01 -0.04 2.71 2.84 2fyqA1 ASP 138 HB3 -0.07 -0.06 0.05 -0.04 2.70 2.58 2fyqA1 CYS 139 H 0.29 0.41 -0.19 -0.55 8.50 8.46 2fyqA1 CYS 139 HA 0.34 -0.02 0.35 -0.75 4.58 4.50 2fyqA1 CYS 139 HB2 0.15 0.06 0.12 -0.04 2.97 3.26 2fyqA1 CYS 139 HB3 -0.08 -0.04 0.09 -0.04 2.97 2.89 2fyqA1 GLY 140 H 0.12 0.49 0.33 -0.55 8.43 8.82 2fyqA1 GLY 140 HA2 -0.01 -0.18 0.43 -0.51 4.01 3.73 2fyqA1 GLY 140 HA3 0.13 0.41 0.92 -0.51 4.01 4.96 2fyqA1 ALA 141 H 0.20 0.43 -0.06 -0.55 8.40 8.42 2fyqA1 ALA 141 HA 0.03 0.16 0.40 -0.75 4.34 4.18 2fyqA1 ALA 141 HB3 -0.08 0.01 -0.07 -0.04 1.41 1.23 2fyqA1 PRO 142 HA -0.10 0.22 0.66 -0.51 4.44 4.70 2fyqA1 PRO 142 HB2 -0.73 -0.00 -0.10 -0.04 2.28 1.41 2fyqA1 PRO 142 HB3 -0.94 0.04 0.06 -0.04 2.02 1.14 2fyqA1 PRO 142 HG2 -0.41 -0.09 0.10 -0.04 2.03 1.58 2fyqA1 PRO 142 HG3 -0.38 0.09 0.04 -0.04 2.03 1.73 2fyqA1 PRO 142 HD2 -0.14 0.27 0.27 -0.04 3.68 4.03 2fyqA1 PRO 142 HD3 -0.01 0.21 0.19 -0.04 3.65 4.00 2fyqA1 TYR 143 H 0.14 0.57 0.27 -0.55 8.29 8.72 2fyqA1 TYR 143 HA -0.09 0.26 0.89 -0.75 4.56 4.87 2fyqA1 TYR 143 HB2 -0.03 -0.11 0.03 -0.04 3.06 2.92 2fyqA1 TYR 143 HB3 -0.01 0.03 -0.15 -0.04 2.98 2.81 2fyqA1 TYR 143 HD2 -0.01 0.03 -0.35 -0.04 7.15 6.78 2fyqA1 TYR 143 HE2 0.13 -0.02 -0.25 -0.04 6.85 6.66 2fyqA1 VAL 144 H -0.04 0.70 0.33 -0.55 8.24 8.68 2fyqA1 VAL 144 HA 0.07 0.28 1.19 -0.75 4.13 4.91 2fyqA1 VAL 144 HB 0.21 0.01 0.04 -0.04 2.12 2.34 2fyqA1 VAL 144 HG13 -0.29 -0.02 -0.25 -0.04 0.97 0.37 2fyqA1 VAL 144 HG23 -0.14 0.03 -0.08 -0.04 0.95 0.72 2fyqA1 HIS 145 H 0.03 0.60 0.38 -0.55 8.41 8.88 2fyqA1 HIS 145 HA 0.13 0.09 0.51 -0.75 4.63 4.61 2fyqA1 HIS 145 HB2 -0.03 0.09 0.18 -0.04 3.26 3.46 2fyqA1 HIS 145 HB3 0.03 0.04 -0.02 -0.04 3.20 3.21 2fyqA1 HIS 145 HD2 -0.06 0.11 -0.20 -0.04 6.97 6.77 2fyqA1 HIS 145 HE1 0.00 0.05 -0.21 -0.04 7.75 7.55 2fyqA1 LYS 146 H -0.29 0.18 0.17 -0.55 8.42 7.93 2fyqA1 LYS 146 HA -0.85 0.17 0.82 -0.75 4.32 3.70 2fyqA1 LYS 146 HB2 -1.90 -0.04 0.02 -0.04 1.87 -0.09 2fyqA1 LYS 146 HB3 -0.61 -0.04 0.07 -0.04 1.79 1.17 2fyqA1 LYS 146 HG2 -0.57 0.15 -0.24 -0.04 1.46 0.75 2fyqA1 LYS 146 HG3 -1.44 0.07 -0.26 -0.04 1.46 -0.21 2fyqA1 LYS 146 HD2 -0.86 -0.04 -0.09 -0.04 1.69 0.66 2fyqA1 LYS 146 HD3 -0.41 -0.05 -0.05 -0.04 1.68 1.13 2fyqA1 LYS 146 HE2 -0.24 0.09 0.01 -0.04 2.99 2.81 2fyqA1 LYS 146 HE3 -0.31 0.05 -0.27 -0.04 2.99 2.42 2fyqA1 ARG 147 H -0.34 0.74 0.18 -0.55 8.46 8.48 2fyqA1 ARG 147 HA -0.11 0.09 0.79 -0.75 4.34 4.35 2fyqA1 ARG 147 HB2 -0.12 0.05 -0.11 -0.04 1.90 1.69 2fyqA1 ARG 147 HB3 -0.14 -0.01 0.04 -0.04 1.80 1.64 2fyqA1 ARG 147 HG2 -0.06 -0.05 -0.21 -0.04 1.67 1.31 2fyqA1 ARG 147 HG3 -0.04 -0.00 -0.02 -0.04 1.67 1.57 2fyqA1 ARG 147 HD2 -0.04 -0.01 -0.06 -0.04 3.22 3.06 2fyqA1 ARG 147 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 2fyqA1 GLY 148 H -0.11 0.15 0.07 -0.55 8.43 8.00 2fyqA1 GLY 148 HA2 -0.08 0.04 0.34 -0.51 4.01 3.80 2fyqA1 GLY 148 HA3 -0.07 0.01 0.64 -0.51 4.01 4.07 2fyqA1 ASN 149 H -0.07 0.12 0.22 -0.55 8.53 8.25 2fyqA1 ASN 149 HA -0.10 0.18 0.65 -0.75 4.76 4.74 2fyqA1 ASN 149 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 2fyqA1 ASN 149 HB3 -0.00 0.02 0.14 -0.04 2.79 2.90 2fyqA1 ASN 149 HD21 -0.01 -0.00 0.00 -0.04 7.03 6.98 2fyqA1 ASN 149 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2fyqA1 ASP 150 H -0.13 0.35 -0.14 -0.55 8.40 7.93 2fyqA1 ASP 150 HA 0.05 0.20 0.90 -0.75 4.63 5.02 2fyqA1 ASP 150 HB2 -0.03 0.06 0.09 -0.04 2.71 2.78 2fyqA1 ASP 150 HB3 0.04 0.04 0.16 -0.04 2.70 2.90 2fyqA1 TRP 151 H 0.25 0.19 0.21 -0.55 7.97 8.08 2fyqA1 TRP 151 HA -0.10 0.20 1.00 -0.75 4.62 4.97 2fyqA1 TRP 151 HB2 -0.02 -0.02 0.07 -0.04 3.23 3.22 2fyqA1 TRP 151 HB3 -0.07 0.06 -0.06 -0.04 3.23 3.12 2fyqA1 TRP 151 HD1 -0.01 -0.03 -0.07 -0.04 7.22 7.07 2fyqA1 TRP 151 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 2fyqA1 TRP 151 HE3 -0.09 0.01 -0.28 -0.04 7.59 7.18 2fyqA1 TRP 151 HZ2 -0.01 0.04 -0.06 -0.04 7.44 7.37 2fyqA1 TRP 151 HZ3 -0.06 0.00 -0.19 -0.04 7.13 6.84 2fyqA1 TRP 151 HH2 -0.03 0.04 -0.07 -0.04 7.19 7.08 2fyqA1 VAL 152 H -0.06 0.69 0.38 -0.55 8.24 8.70 2fyqA1 VAL 152 HA 0.01 0.18 0.94 -0.75 4.13 4.51 2fyqA1 VAL 152 HB -0.60 0.00 0.07 -0.04 2.12 1.55 2fyqA1 VAL 152 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.69 2fyqA1 VAL 152 HG23 -0.13 -0.03 -0.15 -0.04 0.95 0.60 2fyqA1 VAL 153 H 0.04 0.63 0.35 -0.55 8.24 8.72 2fyqA1 VAL 153 HA -0.05 0.24 1.11 -0.75 4.13 4.68 2fyqA1 VAL 153 HB -0.22 0.01 0.00 -0.04 2.12 1.87 2fyqA1 VAL 153 HG13 0.14 0.01 0.01 -0.04 0.97 1.09 2fyqA1 VAL 153 HG23 -0.34 -0.01 0.01 -0.04 0.95 0.56 2fyqA1 CYS 154 H 0.03 0.61 0.38 -0.55 8.50 8.97 2fyqA1 CYS 154 HA 0.03 0.33 1.09 -0.75 4.58 5.26 2fyqA1 CYS 154 HB2 0.04 -0.02 -0.05 -0.04 2.97 2.90 2fyqA1 CYS 154 HB3 0.13 -0.00 -0.37 -0.04 2.97 2.69 2fyqA1 GLY 155 H 0.01 0.24 0.33 -0.55 8.43 8.46 2fyqA1 GLY 155 HA2 0.09 0.15 0.50 -0.51 4.01 4.25 2fyqA1 GLY 155 HA3 -0.14 0.02 0.39 -0.51 4.01 3.77 2fyqA1 VAL 156 H -0.03 0.51 0.26 -0.55 8.24 8.43 2fyqA1 VAL 156 HA 0.02 0.31 0.80 -0.75 4.13 4.51 2fyqA1 VAL 156 HB -0.10 -0.01 -0.11 -0.04 2.12 1.86 2fyqA1 VAL 156 HG13 -0.20 0.00 -0.33 -0.04 0.97 0.40 2fyqA1 VAL 156 HG23 -0.16 0.01 -0.15 -0.04 0.95 0.61 2fyqA1 HIS 157 H 0.23 0.71 0.08 -0.55 8.41 8.88 2fyqA1 HIS 157 HA 0.10 0.04 0.37 -0.75 4.63 4.39 2fyqA1 HIS 157 HB2 0.32 0.10 0.02 -0.04 3.26 3.67 2fyqA1 HIS 157 HB3 0.13 -0.07 0.17 -0.04 3.20 3.39 2fyqA1 HIS 157 HD2 0.12 -0.03 -0.48 -0.04 6.97 6.54 2fyqA1 HIS 157 HE1 0.12 0.03 -0.06 -0.04 7.75 7.80 2fyqA1 ALA 158 H -0.42 0.58 0.51 -0.55 8.40 8.52 2fyqA1 ALA 158 HA -0.06 0.15 1.07 -0.75 4.34 4.75 2fyqA1 ALA 158 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 2fyqA1 ALA 159 H -0.41 0.33 0.34 -0.55 8.40 8.12 2fyqA1 ALA 159 HA -0.04 0.16 0.65 -0.75 4.34 4.35 2fyqA1 ALA 159 HB3 -0.03 0.02 -0.14 -0.04 1.41 1.22 2fyqA1 ALA 160 H 0.04 0.32 0.16 -0.55 8.40 8.37 2fyqA1 ALA 160 HA 0.10 0.16 0.69 -0.75 4.34 4.53 2fyqA1 ALA 160 HB3 0.16 0.03 -0.04 -0.04 1.41 1.52 2fyqA1 THR 161 H 0.05 0.47 0.18 -0.55 8.28 8.43 2fyqA1 THR 161 HA 0.02 0.04 0.65 -0.75 4.39 4.35 2fyqA1 THR 161 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 2fyqA1 THR 161 HG23 0.02 0.00 -0.00 -0.04 1.22 1.20 2fyqA1 LYS 162 H 0.02 0.07 0.18 -0.55 8.42 8.14 2fyqA1 LYS 162 HA 0.02 0.12 0.40 -0.75 4.32 4.10 2fyqA1 LYS 162 HB2 0.01 -0.06 0.14 -0.04 1.87 1.93 2fyqA1 LYS 162 HB3 0.01 0.02 0.06 -0.04 1.79 1.85 2fyqA1 LYS 162 HG2 0.02 0.05 0.07 -0.04 1.46 1.56 2fyqA1 LYS 162 HG3 0.01 -0.03 0.13 -0.04 1.46 1.53 2fyqA1 LYS 162 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 2fyqA1 LYS 162 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2fyqA1 LYS 162 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2fyqA1 LYS 162 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 2fyqA1 SER 163 H 0.02 0.10 -0.00 -0.55 8.46 8.03 2fyqA1 SER 163 HA 0.02 0.21 0.23 -0.75 4.49 4.20 2fyqA1 SER 163 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 2fyqA1 SER 163 HB3 0.01 0.10 0.06 -0.04 3.93 4.06 2fyqA1 GLY 164 H 0.01 0.22 0.12 -0.55 8.43 8.23 2fyqA1 GLY 164 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 2fyqA1 GLY 164 HA3 0.01 0.10 0.16 -0.51 4.01 3.78 2fyqA1 ASN 165 H 0.02 0.14 -0.30 -0.55 8.53 7.84 2fyqA1 ASN 165 HA 0.02 0.08 0.18 -0.75 4.76 4.29 2fyqA1 ASN 165 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 2fyqA1 ASN 165 HB3 0.01 -0.10 -0.39 -0.04 2.79 2.27 2fyqA1 ASN 165 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.95 2fyqA1 ASN 165 HD22 0.01 -0.05 -0.06 -0.04 7.74 7.59 2fyqA1 THR 166 H 0.03 0.04 -0.05 -0.55 8.28 7.75 2fyqA1 THR 166 HA 0.04 0.39 1.17 -0.75 4.39 5.23 2fyqA1 THR 166 HB 0.03 -0.12 0.09 -0.04 4.32 4.27 2fyqA1 THR 166 HG23 0.03 0.00 -0.07 -0.04 1.22 1.13 2fyqA1 VAL 167 H 0.08 0.64 0.36 -0.55 8.24 8.77 2fyqA1 VAL 167 HA 0.13 0.20 0.89 -0.75 4.13 4.60 2fyqA1 VAL 167 HB 0.41 0.02 0.03 -0.04 2.12 2.54 2fyqA1 VAL 167 HG13 0.15 -0.00 -0.19 -0.04 0.97 0.89 2fyqA1 VAL 167 HG23 0.18 -0.00 -0.23 -0.04 0.95 0.85 2fyqA1 VAL 168 H 0.04 0.65 0.28 -0.55 8.24 8.66 2fyqA1 VAL 168 HA -0.03 0.32 0.86 -0.75 4.13 4.53 2fyqA1 VAL 168 HB -0.06 -0.10 -0.02 -0.04 2.12 1.90 2fyqA1 VAL 168 HG13 -0.08 -0.01 -0.37 -0.04 0.97 0.46 2fyqA1 VAL 168 HG23 -0.02 -0.02 -0.30 -0.04 0.95 0.58 2fyqA1 CYS 169 H -0.28 0.56 0.19 -0.55 8.50 8.43 2fyqA1 CYS 169 HA -0.34 0.16 0.95 -0.75 4.58 4.60 2fyqA1 CYS 169 HB2 -0.59 -0.01 -0.09 -0.04 2.97 2.23 2fyqA1 CYS 169 HB3 -2.22 -0.02 -0.18 -0.04 2.97 0.50 2fyqA1 ALA 170 H -0.11 0.52 0.23 -0.55 8.40 8.49 2fyqA1 ALA 170 HA -0.05 0.16 0.79 -0.75 4.34 4.49 2fyqA1 ALA 170 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.41 2fyqA1 VAL 171 H -0.07 0.49 0.27 -0.55 8.24 8.38 2fyqA1 VAL 171 HA -0.18 0.16 0.90 -0.75 4.13 4.25 2fyqA1 VAL 171 HB -0.20 -0.06 0.10 -0.04 2.12 1.92 2fyqA1 VAL 171 HG13 -0.16 0.04 -0.15 -0.04 0.97 0.65 2fyqA1 VAL 171 HG23 -0.33 0.05 -0.28 -0.04 0.95 0.36 2fyqA1 GLN 172 H -0.72 0.14 0.06 -0.55 8.47 7.40 2fyqA1 GLN 172 HA -0.79 0.00 0.37 -0.75 4.36 3.19 2fyqA1 GLN 172 HB2 -0.27 -0.03 -0.05 -0.04 2.15 1.76 2fyqA1 GLN 172 HB3 -0.23 0.09 -0.03 -0.04 2.02 1.81 2fyqA1 GLN 172 HG2 -0.50 -0.01 -0.05 -0.04 2.40 1.80 2fyqA1 GLN 172 HG3 -0.93 -0.02 -0.05 -0.04 2.39 1.35 2fyqA1 GLN 172 HE21 0.00 0.03 -0.09 -0.04 6.97 6.88 2fyqA1 GLN 172 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 2fyqA1 ALA 173 H -0.10 0.05 0.13 -0.55 8.40 7.93 2fyqA1 ALA 173 HA -0.30 0.05 0.48 -0.75 4.34 3.81 2fyqA1 ALA 173 HB3 -0.11 -0.01 0.07 -0.04 1.41 1.32 2fyqA1 GLY 174 H -0.32 0.09 0.04 -0.55 8.43 7.69 2fyqA1 GLY 174 HA2 -0.07 -0.06 0.29 -0.51 4.01 3.66 2fyqA1 GLY 174 HA3 -0.04 0.19 0.57 -0.51 4.01 4.21 2fyqA1 GLU 175 H -0.04 0.14 0.14 -0.55 8.60 8.28 2fyqA1 GLU 175 HA 0.00 0.20 0.89 -0.75 4.29 4.63 2fyqA1 GLU 175 HB2 -0.05 -0.04 0.01 -0.04 2.09 1.98 2fyqA1 GLU 175 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 2fyqA1 GLU 175 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2fyqA1 GLU 175 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.30 2fyqA1 GLY 176 H 0.01 0.32 0.18 -0.55 8.43 8.39 2fyqA1 GLY 176 HA2 -0.00 0.11 0.50 -0.51 4.01 4.11 2fyqA1 GLY 176 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 2fyqA1 GLU 177 H -0.00 0.18 0.15 -0.55 8.60 8.38 2fyqA1 GLU 177 HA -0.00 0.14 0.27 -0.75 4.29 3.94 2fyqA1 GLU 177 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2fyqA1 GLU 177 HB3 -0.00 0.05 0.09 -0.04 1.99 2.08 2fyqA1 GLU 177 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 2fyqA1 GLU 177 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.32 2fyqA1 THR 178 H -0.00 0.00 -0.34 -0.55 8.28 7.39 2fyqA1 THR 178 HA -0.01 0.19 0.71 -0.75 4.39 4.53 2fyqA1 THR 178 HB -0.01 -0.00 0.11 -0.04 4.32 4.37 2fyqA1 THR 178 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2fyqA1 ALA 179 H 0.00 0.26 -0.19 -0.55 8.40 7.92 2fyqA1 ALA 179 HA -0.01 0.15 0.85 -0.75 4.34 4.57 2fyqA1 ALA 179 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.35 2fyqA1 LEU 180 H -0.00 0.65 0.33 -0.55 8.37 8.80 2fyqA1 LEU 180 HA 0.00 0.08 0.64 -0.75 4.35 4.32 2fyqA1 LEU 180 HB2 -0.00 0.03 0.29 -0.04 1.64 1.92 2fyqA1 LEU 180 HB3 0.00 -0.03 0.05 -0.04 1.64 1.61 2fyqA1 LEU 180 HG -0.01 0.03 0.04 -0.04 1.64 1.66 2fyqA1 LEU 180 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2fyqA1 LEU 180 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2fyqA1 GLU 181 H 0.00 0.22 0.12 -0.55 8.60 8.39 2fyqA1 GLU 181 HA 0.00 0.03 0.21 -0.75 4.29 3.78 2fyqA1 GLU 181 HB2 0.03 0.63 0.72 -0.04 2.09 3.43 2fyqA1 GLU 181 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2fyqA1 GLU 181 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 2fyqA1 GLU 181 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32