============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 8 1.040 -110.775 63.975 -15.172 -99.200 -91.000 TRP6 8 1.020 -108.958 65.281 -14.389 -99.200 -91.000 PHE 9 1.000 -105.466 69.211 -18.397 -99.200 -91.000 TYR 14 0.840 -115.100 72.368 -14.572 -99.200 -91.000 TYR 16 0.840 -110.057 83.018 -10.318 -99.200 -91.000 PHE 19 1.000 -117.220 76.811 -11.680 -99.200 -91.000 HIS 56 0.900 -114.520 85.952 9.815 -99.200 -91.000 HIS 86 0.900 -107.116 87.651 12.974 -99.200 -91.000 TYR 91 0.840 -113.545 72.319 17.950 -99.200 -91.000 TYR 100 0.840 -108.536 56.688 16.914 -99.200 -91.000 HIS 104 0.900 -97.955 59.554 14.411 -99.200 -91.000 TRP 111 1.040 -109.826 60.147 10.600 -99.200 -91.000 TRP6 111 1.020 -109.616 59.541 12.881 -99.200 -91.000 TYR 124 0.840 -110.048 68.348 4.803 -99.200 -91.000 PHE 132 1.000 -107.553 82.084 1.565 -99.200 -91.000 TYR 138 0.840 -114.664 82.627 -5.669 -99.200 -91.000 PHE 152 1.000 -110.981 65.113 -4.039 -99.200 -91.000 TYR 157 0.840 -101.743 75.524 -6.108 -99.200 -91.000 PHE 177 1.000 -100.482 60.337 -7.556 -99.200 -91.000 PHE 180 1.000 -96.185 51.910 -9.252 -99.200 -91.000 TYR 181 0.840 -102.642 54.140 -7.539 -99.200 -91.000 PHE 187 1.000 -107.004 65.411 -10.172 -99.200 -91.000 PHE 195 1.000 -108.332 67.662 -0.047 -99.200 -91.000 PHE 202 1.000 -113.072 65.124 2.124 -99.200 -91.000 PHE 207 1.000 -109.077 61.909 5.984 -99.200 -91.000 TYR 211 0.840 -95.758 65.857 2.015 -99.200 -91.000 HIS 242 0.900 -90.301 80.289 2.380 -99.200 -91.000 HIS 244 0.900 -83.527 74.507 4.935 -99.200 -91.000 TYR 253 0.840 -89.570 55.813 3.249 -99.200 -91.000 PHE 281 1.000 -78.874 45.123 4.677 -99.200 -91.000 PHE 282 1.000 -89.333 45.105 4.627 -99.200 -91.000 TYR 287 0.840 -85.811 58.493 3.598 -99.200 -91.000 HIS 289 0.900 -81.215 62.589 3.200 -99.200 -91.000 TYR 302 0.840 -84.039 62.323 8.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f1yA1 GLY 10 HA2 0.05 -0.04 0.15 -0.51 4.01 3.67 3f1yA1 GLY 10 HA3 0.04 -0.04 0.15 -0.51 4.01 3.65 3f1yA1 PRO 11 HA 0.09 0.05 0.51 -0.51 4.44 4.58 3f1yA1 PRO 11 HB2 0.12 -0.02 -0.06 -0.04 2.28 2.28 3f1yA1 PRO 11 HB3 0.22 -0.03 0.00 -0.04 2.02 2.17 3f1yA1 PRO 11 HG2 0.22 0.02 -0.08 -0.04 2.03 2.16 3f1yA1 PRO 11 HG3 0.23 0.15 -0.00 -0.04 2.03 2.37 3f1yA1 PRO 11 HD2 0.06 0.03 0.16 -0.04 3.68 3.90 3f1yA1 PRO 11 HD3 0.10 0.12 0.16 -0.04 3.65 3.98 3f1yA1 ALA 12 H 0.06 0.09 0.17 -0.55 8.40 8.17 3f1yA1 ALA 12 HA 0.03 0.18 0.34 -0.75 4.34 4.15 3f1yA1 ALA 12 HB3 0.03 -0.00 0.10 -0.04 1.41 1.49 3f1yA1 SER 13 H 0.08 0.16 -0.04 -0.55 8.46 8.11 3f1yA1 SER 13 HA 0.04 0.23 0.49 -0.75 4.49 4.50 3f1yA1 SER 13 HB2 0.04 -0.10 0.10 -0.04 3.95 3.95 3f1yA1 SER 13 HB3 0.03 0.24 -0.05 -0.04 3.93 4.10 3f1yA1 ALA 14 H 0.05 0.24 0.11 -0.55 8.40 8.25 3f1yA1 ALA 14 HA 0.12 0.16 0.33 -0.75 4.34 4.19 3f1yA1 ALA 14 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 3f1yA1 ALA 15 H 0.07 0.07 -0.15 -0.55 8.40 7.84 3f1yA1 ALA 15 HA 0.11 0.12 0.36 -0.75 4.34 4.17 3f1yA1 ALA 15 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3f1yA1 GLU 16 H 0.09 0.02 -0.28 -0.55 8.60 7.89 3f1yA1 GLU 16 HA 0.05 0.11 0.54 -0.75 4.29 4.23 3f1yA1 GLU 16 HB2 0.08 -0.16 0.15 -0.04 2.09 2.12 3f1yA1 GLU 16 HB3 0.05 0.09 0.06 -0.04 1.99 2.15 3f1yA1 GLU 16 HG2 0.04 -0.07 -0.02 -0.04 2.34 2.25 3f1yA1 GLU 16 HG3 0.03 0.04 0.02 -0.04 2.34 2.40 3f1yA1 TRP 17 H 0.29 0.47 -0.11 -0.55 7.97 8.06 3f1yA1 TRP 17 HA -0.01 0.07 0.46 -0.75 4.62 4.38 3f1yA1 TRP 17 HB2 -0.00 -0.06 0.05 -0.04 3.23 3.17 3f1yA1 TRP 17 HB3 0.01 0.08 0.13 -0.04 3.23 3.41 3f1yA1 TRP 17 HD1 -0.00 -0.07 -0.12 -0.04 7.22 6.98 3f1yA1 TRP 17 HE1 0.00 0.61 0.05 -0.04 10.20 10.82 3f1yA1 TRP 17 HE3 0.00 0.01 -0.15 -0.04 7.59 7.41 3f1yA1 TRP 17 HZ2 -0.36 -0.01 -0.41 -0.04 7.44 6.62 3f1yA1 TRP 17 HZ3 -0.23 0.04 -0.39 -0.04 7.13 6.50 3f1yA1 TRP 17 HH2 -1.42 -0.09 -0.32 -0.04 7.19 5.32 3f1yA1 PHE 18 H 0.45 0.63 -0.05 -0.55 8.34 8.81 3f1yA1 PHE 18 HA -0.57 0.04 0.28 -0.75 4.62 3.62 3f1yA1 PHE 18 HB2 0.19 0.01 0.07 -0.04 3.15 3.38 3f1yA1 PHE 18 HB3 0.01 0.02 0.11 -0.04 3.06 3.16 3f1yA1 PHE 18 HD2 0.04 0.05 -0.07 -0.04 7.28 7.26 3f1yA1 PHE 18 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 3f1yA1 PHE 18 HZ -0.02 -0.06 -0.03 -0.04 7.32 7.17 3f1yA1 ARG 19 H 0.04 0.41 -0.27 -0.55 8.46 8.09 3f1yA1 ARG 19 HA -0.12 0.00 0.46 -0.75 4.34 3.93 3f1yA1 ARG 19 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 3f1yA1 ARG 19 HB3 -0.02 0.08 0.21 -0.04 1.80 2.03 3f1yA1 ARG 19 HG2 -0.08 0.06 -0.23 -0.04 1.67 1.39 3f1yA1 ARG 19 HG3 -0.07 -0.03 0.01 -0.04 1.67 1.54 3f1yA1 ARG 19 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 3f1yA1 ARG 19 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 3f1yA1 GLN 20 H -0.22 0.47 -0.04 -0.55 8.47 8.13 3f1yA1 GLN 20 HA -0.21 0.05 0.48 -0.75 4.36 3.93 3f1yA1 GLN 20 HB2 -0.12 0.07 0.15 -0.04 2.15 2.21 3f1yA1 GLN 20 HB3 -0.10 0.03 0.06 -0.04 2.02 1.96 3f1yA1 GLN 20 HG2 -0.05 -0.01 0.04 -0.04 2.40 2.34 3f1yA1 GLN 20 HG3 -0.07 -0.08 -0.02 -0.04 2.39 2.19 3f1yA1 GLN 20 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.89 3f1yA1 GLN 20 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 3f1yA1 ARG 21 H -0.78 0.35 -0.25 -0.55 8.46 7.22 3f1yA1 ARG 21 HA -0.39 0.19 0.86 -0.75 4.34 4.23 3f1yA1 ARG 21 HB2 -2.08 0.07 0.04 -0.04 1.90 -0.11 3f1yA1 ARG 21 HB3 -0.60 -0.06 0.30 -0.04 1.80 1.39 3f1yA1 ARG 21 HG2 -0.23 -0.17 -0.21 -0.04 1.67 1.02 3f1yA1 ARG 21 HG3 0.11 0.12 0.04 -0.04 1.67 1.89 3f1yA1 ARG 21 HD2 0.14 -0.02 -0.05 -0.04 3.22 3.24 3f1yA1 ARG 21 HD3 0.04 0.04 0.02 -0.04 3.22 3.28 3f1yA1 SER 22 H -0.82 0.29 -0.06 -0.55 8.46 7.32 3f1yA1 SER 22 HA -0.47 0.21 1.11 -0.75 4.49 4.58 3f1yA1 SER 22 HB2 -0.76 0.07 0.18 -0.04 3.95 3.39 3f1yA1 SER 22 HB3 -0.58 -0.14 0.07 -0.04 3.93 3.24 3f1yA1 TYR 23 H 0.01 0.50 0.38 -0.55 8.29 8.64 3f1yA1 TYR 23 HA -0.08 0.18 0.85 -0.75 4.56 4.76 3f1yA1 TYR 23 HB2 0.20 -0.03 -0.03 -0.04 3.06 3.16 3f1yA1 TYR 23 HB3 0.10 -0.02 0.09 -0.04 2.98 3.12 3f1yA1 TYR 23 HD2 -0.00 0.01 -0.10 -0.04 7.15 7.02 3f1yA1 TYR 23 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.74 3f1yA1 ASP 24 H 0.04 0.23 0.21 -0.55 8.40 8.33 3f1yA1 ASP 24 HA 0.08 0.16 0.92 -0.75 4.63 5.03 3f1yA1 ASP 24 HB2 -0.04 0.10 0.05 -0.04 2.71 2.77 3f1yA1 ASP 24 HB3 -0.10 0.00 0.07 -0.04 2.70 2.63 3f1yA1 TYR 25 H 0.22 0.35 0.21 -0.55 8.29 8.52 3f1yA1 TYR 25 HA 0.22 0.18 0.33 -0.75 4.56 4.53 3f1yA1 TYR 25 HB2 -0.02 -0.02 0.10 -0.04 3.06 3.08 3f1yA1 TYR 25 HB3 0.00 0.11 0.09 -0.04 2.98 3.15 3f1yA1 TYR 25 HD2 0.06 0.14 -0.02 -0.04 7.15 7.29 3f1yA1 TYR 25 HE2 0.04 -0.02 -0.11 -0.04 6.85 6.71 3f1yA1 GLY 26 H -0.47 0.01 -0.29 -0.55 8.43 7.14 3f1yA1 GLY 26 HA2 -0.27 0.05 0.28 -0.51 4.01 3.56 3f1yA1 GLY 26 HA3 -0.31 0.02 0.21 -0.51 4.01 3.42 3f1yA1 GLN 27 H -0.28 0.37 -0.57 -0.55 8.47 7.45 3f1yA1 GLN 27 HA -0.28 0.10 0.54 -0.75 4.36 3.97 3f1yA1 GLN 27 HB2 -1.11 0.11 0.03 -0.04 2.15 1.15 3f1yA1 GLN 27 HB3 -0.62 0.04 0.10 -0.04 2.02 1.49 3f1yA1 GLN 27 HG2 -0.20 0.02 -0.02 -0.04 2.40 2.16 3f1yA1 GLN 27 HG3 -0.22 -0.17 -0.03 -0.04 2.39 1.93 3f1yA1 GLN 27 HE21 0.02 0.10 0.03 -0.04 6.97 7.08 3f1yA1 GLN 27 HE22 -0.10 0.00 0.02 -0.04 7.69 7.57 3f1yA1 PHE 28 H -0.03 0.41 -0.42 -0.55 8.34 7.75 3f1yA1 PHE 28 HA 0.01 0.23 0.87 -0.75 4.62 4.97 3f1yA1 PHE 28 HB2 0.16 -0.02 0.10 -0.04 3.15 3.34 3f1yA1 PHE 28 HB3 0.05 0.00 -0.00 -0.04 3.06 3.07 3f1yA1 PHE 28 HD2 0.01 0.04 -0.08 -0.04 7.28 7.20 3f1yA1 PHE 28 HE2 -0.12 0.01 -0.18 -0.04 7.38 7.05 3f1yA1 PHE 28 HZ -0.74 0.05 -0.18 -0.04 7.32 6.41 3f1yA1 PRO 29 HA 0.00 0.08 0.32 -0.51 4.44 4.33 3f1yA1 PRO 29 HB2 -0.02 -0.16 0.02 -0.04 2.28 2.08 3f1yA1 PRO 29 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 3f1yA1 PRO 29 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 3f1yA1 PRO 29 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 3f1yA1 PRO 29 HD2 0.02 0.10 0.01 -0.04 3.68 3.77 3f1yA1 PRO 29 HD3 -0.04 0.22 -0.49 -0.04 3.65 3.29 3f1yA1 PRO 30 HA -0.41 0.12 0.29 -0.51 4.44 3.93 3f1yA1 PRO 30 HB2 -0.21 0.04 0.00 -0.04 2.28 2.07 3f1yA1 PRO 30 HB3 -0.46 0.06 0.03 -0.04 2.02 1.61 3f1yA1 PRO 30 HG2 -0.24 0.03 0.06 -0.04 2.03 1.84 3f1yA1 PRO 30 HG3 -1.44 0.02 0.05 -0.04 2.03 0.62 3f1yA1 PRO 30 HD2 -0.13 0.07 0.17 -0.04 3.68 3.75 3f1yA1 PRO 30 HD3 -0.16 0.15 0.19 -0.04 3.65 3.78 3f1yA1 GLU 31 H -0.10 0.10 -0.15 -0.55 8.60 7.91 3f1yA1 GLU 31 HA -0.04 0.14 0.35 -0.75 4.29 3.98 3f1yA1 GLU 31 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.98 3f1yA1 GLU 31 HB3 -0.03 0.08 0.03 -0.04 1.99 2.04 3f1yA1 GLU 31 HG2 -0.05 -0.11 0.02 -0.04 2.34 2.16 3f1yA1 GLU 31 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 3f1yA1 ASP 32 H -0.03 0.08 -0.24 -0.55 8.40 7.66 3f1yA1 ASP 32 HA -0.00 0.02 0.41 -0.75 4.63 4.30 3f1yA1 ASP 32 HB2 0.02 0.19 -0.01 -0.04 2.71 2.86 3f1yA1 ASP 32 HB3 0.03 0.05 -0.09 -0.04 2.70 2.65 3f1yA1 LEU 33 H -0.01 0.47 -0.27 -0.55 8.37 8.01 3f1yA1 LEU 33 HA 0.01 0.06 0.33 -0.75 4.35 4.00 3f1yA1 LEU 33 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 3f1yA1 LEU 33 HB3 -0.00 -0.03 -0.15 -0.04 1.64 1.42 3f1yA1 LEU 33 HG 0.10 0.17 -0.22 -0.04 1.64 1.64 3f1yA1 LEU 33 HD13 0.08 -0.05 -0.18 -0.04 0.93 0.74 3f1yA1 LEU 33 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.71 3f1yA1 ALA 34 H -0.03 0.59 -0.20 -0.55 8.40 8.21 3f1yA1 ALA 34 HA -0.01 0.07 0.24 -0.75 4.34 3.88 3f1yA1 ALA 34 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 3f1yA1 ARG 35 H -0.01 0.59 -0.09 -0.55 8.46 8.39 3f1yA1 ARG 35 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 3f1yA1 ARG 35 HB2 -0.01 0.09 0.15 -0.04 1.90 2.10 3f1yA1 ARG 35 HB3 -0.00 0.12 0.12 -0.04 1.80 1.99 3f1yA1 ARG 35 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 3f1yA1 ARG 35 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 3f1yA1 ARG 35 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 3f1yA1 ARG 35 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3f1yA1 ARG 36 H -0.00 0.60 -0.21 -0.55 8.46 8.30 3f1yA1 ARG 36 HA -0.00 -0.04 0.32 -0.75 4.34 3.86 3f1yA1 ARG 36 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 3f1yA1 ARG 36 HB3 -0.00 0.13 0.17 -0.04 1.80 2.05 3f1yA1 ARG 36 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.55 3f1yA1 ARG 36 HG3 -0.01 -0.01 -0.24 -0.04 1.67 1.37 3f1yA1 ARG 36 HD2 -0.00 -0.09 0.07 -0.04 3.22 3.15 3f1yA1 ARG 36 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 3f1yA1 LYS 37 H -0.01 0.70 -0.08 -0.55 8.42 8.48 3f1yA1 LYS 37 HA -0.01 -0.03 0.42 -0.75 4.32 3.95 3f1yA1 LYS 37 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 3f1yA1 LYS 37 HB3 -0.01 0.14 0.18 -0.04 1.79 2.06 3f1yA1 LYS 37 HG2 -0.00 0.05 -0.21 -0.04 1.46 1.26 3f1yA1 LYS 37 HG3 -0.01 -0.12 -0.08 -0.04 1.46 1.21 3f1yA1 LYS 37 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.56 3f1yA1 LYS 37 HD3 -0.00 0.13 0.07 -0.04 1.68 1.83 3f1yA1 LYS 37 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3f1yA1 LYS 37 HE3 0.00 0.10 -0.08 -0.04 2.99 2.97 3f1yA1 ARG 38 H -0.01 0.64 0.01 -0.55 8.46 8.56 3f1yA1 ARG 38 HA -0.00 -0.01 0.48 -0.75 4.34 4.05 3f1yA1 GLU 39 H -0.00 0.56 -0.19 -0.55 8.60 8.42 3f1yA1 GLU 39 HA -0.00 -0.06 0.37 -0.75 4.29 3.85 3f1yA1 GLU 39 HB2 -0.00 0.20 0.20 -0.04 2.09 2.44 3f1yA1 GLU 39 HB3 -0.00 -0.07 -0.00 -0.04 1.99 1.87 3f1yA1 GLU 39 HG2 -0.00 -0.09 0.04 -0.04 2.34 2.24 3f1yA1 GLU 39 HG3 -0.00 0.11 0.04 -0.04 2.34 2.44 3f1yA1 LEU 40 H -0.00 0.48 -0.15 -0.55 8.37 8.14 3f1yA1 LEU 40 HA -0.00 0.04 0.60 -0.75 4.35 4.24 3f1yA1 LEU 40 HB2 -0.01 0.06 0.18 -0.04 1.64 1.84 3f1yA1 LEU 40 HB3 -0.01 -0.11 0.06 -0.04 1.64 1.54 3f1yA1 LEU 40 HG -0.01 0.01 0.00 -0.04 1.64 1.61 3f1yA1 LEU 40 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.87 3f1yA1 LEU 40 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 3f1yA1 GLY 41 H -0.00 0.41 -0.32 -0.55 8.43 7.97 3f1yA1 GLY 41 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 3f1yA1 GLY 41 HA3 -0.00 -0.02 0.46 -0.51 4.01 3.94 3f1yA1 LEU 42 H -0.01 0.35 -0.08 -0.55 8.37 8.09 3f1yA1 LEU 42 HA -0.00 0.08 0.71 -0.75 4.35 4.39 3f1yA1 LEU 42 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 3f1yA1 LEU 42 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.51 3f1yA1 LEU 42 HG -0.01 0.10 -0.18 -0.04 1.64 1.51 3f1yA1 LEU 42 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 3f1yA1 LEU 42 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 3f1yA1 THR 43 H -0.01 0.06 0.26 -0.55 8.28 8.04 3f1yA1 THR 43 HA -0.00 0.29 0.83 -0.75 4.39 4.75 3f1yA1 THR 43 HB -0.01 -0.05 0.03 -0.04 4.32 4.25 3f1yA1 THR 43 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.08 3f1yA1 VAL 44 H -0.01 0.19 0.18 -0.55 8.24 8.05 3f1yA1 VAL 44 HA -0.01 0.27 1.05 -0.75 4.13 4.68 3f1yA1 VAL 44 HB -0.00 0.07 0.29 -0.04 2.12 2.44 3f1yA1 VAL 44 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.64 3f1yA1 VAL 44 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.70 3f1yA1 SER 45 H -0.04 0.80 0.37 -0.55 8.46 9.04 3f1yA1 SER 45 HA -0.04 0.12 1.06 -0.75 4.49 4.88 3f1yA1 SER 45 HB2 -0.08 0.10 0.20 -0.04 3.95 4.12 3f1yA1 SER 45 HB3 -0.09 0.07 -0.01 -0.04 3.93 3.86 3f1yA1 ALA 46 H -0.05 0.62 0.34 -0.55 8.40 8.76 3f1yA1 ALA 46 HA -0.12 0.34 0.98 -0.75 4.34 4.79 3f1yA1 ALA 46 HB3 -0.05 -0.02 0.08 -0.04 1.41 1.37 3f1yA1 VAL 47 H -0.23 0.82 0.36 -0.55 8.24 8.64 3f1yA1 VAL 47 HA -0.10 0.25 1.04 -0.75 4.13 4.56 3f1yA1 VAL 47 HB -0.48 -0.02 0.12 -0.04 2.12 1.70 3f1yA1 VAL 47 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 3f1yA1 VAL 47 HG23 -0.33 0.02 -0.21 -0.04 0.95 0.38 3f1yA1 LEU 48 H -0.04 0.80 0.32 -0.55 8.37 8.90 3f1yA1 LEU 48 HA -0.01 0.41 1.01 -0.75 4.35 5.00 3f1yA1 LEU 48 HB2 -0.05 -0.07 0.13 -0.04 1.64 1.61 3f1yA1 LEU 48 HB3 -0.05 -0.11 -0.08 -0.04 1.64 1.36 3f1yA1 LEU 48 HG -0.09 0.05 -0.41 -0.04 1.64 1.14 3f1yA1 LEU 48 HD13 -0.14 -0.01 -0.19 -0.04 0.93 0.55 3f1yA1 LEU 48 HD23 -0.14 -0.00 -0.30 -0.04 0.89 0.41 3f1yA1 PRO 49 HA 0.03 0.10 0.58 -0.51 4.44 4.65 3f1yA1 PRO 49 HB2 0.03 -0.10 0.15 -0.04 2.28 2.32 3f1yA1 PRO 49 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 3f1yA1 PRO 49 HG2 0.04 0.03 0.10 -0.04 2.03 2.15 3f1yA1 PRO 49 HG3 0.12 0.09 0.01 -0.04 2.03 2.22 3f1yA1 PRO 49 HD2 0.03 0.17 0.35 -0.04 3.68 4.19 3f1yA1 PRO 49 HD3 0.08 0.40 0.01 -0.04 3.65 4.09 3f1yA1 SER 50 H 0.02 0.75 0.36 -0.55 8.46 9.04 3f1yA1 SER 50 HA 0.00 0.17 0.97 -0.75 4.49 4.88 3f1yA1 SER 50 HB2 -0.00 -0.07 0.01 -0.04 3.95 3.85 3f1yA1 SER 50 HB3 -0.01 -0.14 -0.13 -0.04 3.93 3.62 3f1yA1 ARG 51 H 0.01 0.32 0.07 -0.55 8.46 8.31 3f1yA1 ARG 51 HA 0.02 0.07 0.97 -0.75 4.34 4.64 3f1yA1 ARG 51 HB2 0.02 0.01 -0.04 -0.04 1.90 1.85 3f1yA1 ARG 51 HB3 0.02 0.03 0.14 -0.04 1.80 1.95 3f1yA1 ARG 51 HG2 0.02 0.00 -0.08 -0.04 1.67 1.57 3f1yA1 ARG 51 HG3 0.02 -0.05 -0.06 -0.04 1.67 1.53 3f1yA1 ARG 51 HD2 0.02 0.26 0.04 -0.04 3.22 3.49 3f1yA1 ARG 51 HD3 0.02 -0.09 -0.01 -0.04 3.22 3.10 3f1yA1 ASN 52 H 0.01 0.05 0.11 -0.55 8.53 8.15 3f1yA1 ASN 52 HA 0.01 -0.20 0.39 -0.75 4.76 4.21 3f1yA1 ASN 52 HB2 0.01 0.24 0.03 -0.04 2.88 3.13 3f1yA1 ASN 52 HB3 0.01 0.05 0.23 -0.04 2.79 3.05 3f1yA1 ASN 52 HD21 0.01 0.09 0.05 -0.04 7.03 7.14 3f1yA1 ASN 52 HD22 0.01 0.11 -0.04 -0.04 7.74 7.78 3f1yA1 VAL 53 H -0.00 0.03 -0.20 -0.55 8.24 7.52 3f1yA1 VAL 53 HA -0.00 0.32 0.85 -0.75 4.13 4.55 3f1yA1 VAL 53 HB -0.03 0.14 0.10 -0.04 2.12 2.30 3f1yA1 VAL 53 HG13 0.00 0.04 -0.32 -0.04 0.97 0.65 3f1yA1 VAL 53 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.66 3f1yA1 ALA 54 H -0.00 0.12 -0.22 -0.55 8.40 7.75 3f1yA1 ALA 54 HA -0.02 0.06 0.31 -0.75 4.34 3.93 3f1yA1 ALA 54 HB3 0.00 -0.01 -0.15 -0.04 1.41 1.22 3f1yA1 ASP 55 H -0.01 0.06 -0.27 -0.55 8.40 7.63 3f1yA1 ASP 55 HA -0.01 0.18 0.53 -0.75 4.63 4.58 3f1yA1 ASP 55 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 3f1yA1 ASP 55 HB3 0.00 0.00 0.05 -0.04 2.70 2.72 3f1yA1 THR 56 H -0.03 0.17 -0.39 -0.55 8.28 7.48 3f1yA1 THR 56 HA -0.05 0.29 1.12 -0.75 4.39 5.00 3f1yA1 THR 56 HB -0.04 0.15 -0.18 -0.04 4.32 4.21 3f1yA1 THR 56 HG23 -0.00 0.01 -0.34 -0.04 1.22 0.85 3f1yA1 VAL 57 H -0.08 0.51 0.19 -0.55 8.24 8.31 3f1yA1 VAL 57 HA -0.15 0.15 0.23 -0.75 4.13 3.61 3f1yA1 VAL 57 HB -0.14 0.04 -0.27 -0.04 2.12 1.71 3f1yA1 VAL 57 HG13 -0.09 0.00 -0.01 -0.04 0.97 0.83 3f1yA1 VAL 57 HG23 -0.07 0.04 -0.07 -0.04 0.95 0.82 3f1yA1 GLY 58 H -0.21 0.12 -0.43 -0.55 8.43 7.36 3f1yA1 GLY 58 HA2 -0.82 0.12 0.34 -0.51 4.01 3.14 3f1yA1 GLY 58 HA3 -0.74 0.09 0.16 -0.51 4.01 3.02 3f1yA1 GLY 59 H -0.19 0.20 -0.26 -0.55 8.43 7.64 3f1yA1 GLY 59 HA2 -0.09 0.06 0.39 -0.51 4.01 3.86 3f1yA1 GLY 59 HA3 -0.08 0.11 0.28 -0.51 4.01 3.80 3f1yA1 ILE 60 H -0.23 0.36 -0.20 -0.55 8.25 7.63 3f1yA1 ILE 60 HA -0.59 0.03 0.40 -0.75 4.18 3.27 3f1yA1 ILE 60 HB -0.35 0.04 0.09 -0.04 1.89 1.63 3f1yA1 ILE 60 HG12 -0.57 -0.07 -0.06 -0.04 1.49 0.75 3f1yA1 ILE 60 HG13 -0.20 0.09 -0.03 -0.04 1.21 1.03 3f1yA1 ILE 60 HG23 -1.04 -0.00 -0.19 -0.04 0.93 -0.35 3f1yA1 ILE 60 HD13 -0.13 0.02 -0.13 -0.04 0.88 0.60 3f1yA1 ILE 61 H -0.29 0.56 -0.13 -0.55 8.25 7.84 3f1yA1 ILE 61 HA -0.32 -0.01 0.28 -0.75 4.18 3.37 3f1yA1 ILE 61 HB -0.21 0.08 0.09 -0.04 1.89 1.82 3f1yA1 ILE 61 HG12 -0.18 -0.03 -0.07 -0.04 1.49 1.17 3f1yA1 ILE 61 HG13 -0.22 -0.07 0.00 -0.04 1.21 0.89 3f1yA1 ILE 61 HG23 -0.38 0.00 -0.24 -0.04 0.93 0.28 3f1yA1 ILE 61 HD13 -0.11 0.01 -0.10 -0.04 0.88 0.64 3f1yA1 ASP 62 H -0.16 0.48 -0.24 -0.55 8.40 7.93 3f1yA1 ASP 62 HA 0.05 0.07 0.44 -0.75 4.63 4.43 3f1yA1 ASP 62 HB2 -0.02 0.08 0.18 -0.04 2.71 2.91 3f1yA1 ASP 62 HB3 0.06 -0.06 0.02 -0.04 2.70 2.67 3f1yA1 GLU 63 H -0.08 0.53 -0.20 -0.55 8.60 8.30 3f1yA1 GLU 63 HA 0.07 0.00 0.51 -0.75 4.29 4.12 3f1yA1 GLU 63 HB2 0.11 0.09 0.17 -0.04 2.09 2.42 3f1yA1 GLU 63 HB3 0.29 -0.10 -0.06 -0.04 1.99 2.08 3f1yA1 GLU 63 HG2 0.08 0.05 0.07 -0.04 2.34 2.49 3f1yA1 GLU 63 HG3 0.20 0.31 0.10 -0.04 2.34 2.92 3f1yA1 ILE 64 H -0.13 0.64 -0.04 -0.55 8.25 8.17 3f1yA1 ILE 64 HA 0.09 -0.04 0.40 -0.75 4.18 3.88 3f1yA1 ILE 64 HB -0.18 0.11 0.10 -0.04 1.89 1.88 3f1yA1 ILE 64 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.42 3f1yA1 ILE 64 HG13 -0.09 -0.01 -0.03 -0.04 1.21 1.04 3f1yA1 ILE 64 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 3f1yA1 ILE 64 HD13 -0.21 -0.02 -0.17 -0.04 0.88 0.45 3f1yA1 HIS 65 H -0.06 0.58 -0.25 -0.55 8.41 8.13 3f1yA1 HIS 65 HA 0.01 0.02 0.41 -0.75 4.63 4.33 3f1yA1 HIS 65 HB2 0.02 0.11 0.18 -0.04 3.26 3.53 3f1yA1 HIS 65 HB3 0.01 -0.05 -0.04 -0.04 3.20 3.08 3f1yA1 HIS 65 HD2 -0.00 -0.05 -0.07 -0.04 6.97 6.81 3f1yA1 HIS 65 HE1 0.01 0.20 0.12 -0.04 7.75 8.04 3f1yA1 ALA 66 H 0.11 0.57 -0.02 -0.55 8.40 8.52 3f1yA1 ALA 66 HA 0.07 0.02 0.53 -0.75 4.34 4.21 3f1yA1 ALA 66 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 3f1yA1 LEU 67 H 0.10 0.70 -0.11 -0.55 8.37 8.51 3f1yA1 LEU 67 HA 0.07 -0.06 0.47 -0.75 4.35 4.07 3f1yA1 LEU 67 HB2 0.14 -0.09 0.14 -0.04 1.64 1.78 3f1yA1 LEU 67 HB3 0.11 0.15 0.22 -0.04 1.64 2.09 3f1yA1 LEU 67 HG 0.08 0.15 -0.26 -0.04 1.64 1.56 3f1yA1 LEU 67 HD13 0.06 -0.04 0.02 -0.04 0.93 0.93 3f1yA1 LEU 67 HD23 0.21 -0.01 -0.01 -0.04 0.89 1.05 3f1yA1 ASN 68 H 0.08 0.60 -0.07 -0.55 8.53 8.59 3f1yA1 ASN 68 HA 0.03 0.14 0.24 -0.75 4.76 4.42 3f1yA1 ASN 68 HB2 0.08 0.16 0.14 -0.04 2.88 3.22 3f1yA1 ASN 68 HB3 0.04 -0.02 0.00 -0.04 2.79 2.77 3f1yA1 ASN 68 HD21 0.07 0.08 0.09 -0.04 7.03 7.23 3f1yA1 ASN 68 HD22 0.11 -0.00 0.00 -0.04 7.74 7.81 3f1yA1 GLU 69 H 0.04 0.32 -0.59 -0.55 8.60 7.83 3f1yA1 GLU 69 HA 0.01 0.02 0.51 -0.75 4.29 4.07 3f1yA1 GLU 69 HB2 0.03 0.35 0.23 -0.04 2.09 2.66 3f1yA1 GLU 69 HB3 0.01 -0.09 -0.04 -0.04 1.99 1.84 3f1yA1 GLU 69 HG2 0.03 0.18 0.08 -0.04 2.34 2.58 3f1yA1 GLU 69 HG3 0.02 -0.10 0.05 -0.04 2.34 2.26 3f1yA1 ARG 70 H 0.02 0.38 0.00 -0.55 8.46 8.30 3f1yA1 ARG 70 HA 0.00 0.02 0.48 -0.75 4.34 4.09 3f1yA1 ARG 70 HB2 -0.00 0.05 0.08 -0.04 1.90 1.98 3f1yA1 ARG 70 HB3 -0.00 -0.10 0.09 -0.04 1.80 1.74 3f1yA1 ARG 70 HG2 0.02 -0.06 0.04 -0.04 1.67 1.62 3f1yA1 ARG 70 HG3 0.03 0.21 0.16 -0.04 1.67 2.02 3f1yA1 ARG 70 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 3f1yA1 ARG 70 HD3 0.02 -0.07 0.03 -0.04 3.22 3.16 3f1yA1 ALA 71 H 0.00 0.46 -0.26 -0.55 8.40 8.06 3f1yA1 ALA 71 HA -0.02 0.15 0.65 -0.75 4.34 4.37 3f1yA1 ALA 71 HB3 -0.06 -0.01 -0.30 -0.04 1.41 1.01 3f1yA1 PRO 72 HA 0.01 -0.00 0.49 -0.51 4.44 4.43 3f1yA1 PRO 72 HB2 0.00 0.01 0.13 -0.04 2.28 2.38 3f1yA1 PRO 72 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3f1yA1 PRO 72 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.05 3f1yA1 PRO 72 HG3 -0.00 0.13 0.05 -0.04 2.03 2.17 3f1yA1 PRO 72 HD2 -0.01 0.05 0.11 -0.04 3.68 3.79 3f1yA1 PRO 72 HD3 -0.01 0.20 0.06 -0.04 3.65 3.86 3f1yA1 LEU 73 H 0.03 0.01 0.27 -0.55 8.37 8.13 3f1yA1 LEU 73 HA 0.01 0.24 0.83 -0.75 4.35 4.68 3f1yA1 LEU 73 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.63 3f1yA1 LEU 73 HB3 0.05 -0.04 -0.13 -0.04 1.64 1.48 3f1yA1 LEU 73 HG -0.01 0.03 -0.58 -0.04 1.64 1.04 3f1yA1 LEU 73 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3f1yA1 LEU 73 HD23 0.00 0.01 -0.22 -0.04 0.89 0.64 3f1yA1 ILE 74 H 0.03 0.06 0.14 -0.55 8.25 7.93 3f1yA1 ILE 74 HA 0.01 0.23 1.03 -0.75 4.18 4.70 3f1yA1 ILE 74 HB 0.04 0.01 0.05 -0.04 1.89 1.94 3f1yA1 ILE 74 HG12 0.05 -0.09 -0.22 -0.04 1.49 1.19 3f1yA1 ILE 74 HG13 0.05 -0.03 -0.07 -0.04 1.21 1.11 3f1yA1 ILE 74 HG23 -0.00 -0.03 -0.23 -0.04 0.93 0.63 3f1yA1 ILE 74 HD13 0.02 0.04 -0.19 -0.04 0.88 0.71 3f1yA1 ASP 75 H 0.00 0.62 0.37 -0.55 8.40 8.84 3f1yA1 ASP 75 HA 0.01 0.15 0.47 -0.75 4.63 4.51 3f1yA1 ASP 75 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 3f1yA1 ASP 75 HB3 -0.00 0.01 0.01 -0.04 2.70 2.68 3f1yA1 GLN 76 H -0.01 0.32 0.23 -0.55 8.47 8.47 3f1yA1 GLN 76 HA 0.01 0.19 0.86 -0.75 4.36 4.67 3f1yA1 GLN 76 HB2 -0.01 0.03 -0.10 -0.04 2.15 2.03 3f1yA1 GLN 76 HB3 -0.02 -0.13 0.19 -0.04 2.02 2.02 3f1yA1 GLN 76 HG2 0.01 0.01 -0.25 -0.04 2.40 2.13 3f1yA1 GLN 76 HG3 0.02 0.07 0.02 -0.04 2.39 2.46 3f1yA1 GLN 76 HE21 -0.01 0.62 0.11 -0.04 6.97 7.65 3f1yA1 GLN 76 HE22 0.07 -0.04 -0.03 -0.04 7.69 7.64 3f1yA1 ILE 77 H 0.02 0.25 0.15 -0.55 8.25 8.12 3f1yA1 ILE 77 HA -0.04 0.21 1.06 -0.75 4.18 4.66 3f1yA1 ILE 77 HB -0.01 -0.02 0.18 -0.04 1.89 2.00 3f1yA1 ILE 77 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 3f1yA1 ILE 77 HG13 0.02 0.00 -0.23 -0.04 1.21 0.96 3f1yA1 ILE 77 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3f1yA1 ILE 77 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.65 3f1yA1 LEU 78 H -0.05 0.79 0.24 -0.55 8.37 8.81 3f1yA1 LEU 78 HA 0.04 0.28 0.87 -0.75 4.35 4.79 3f1yA1 LEU 78 HB2 -0.01 -0.04 -0.20 -0.04 1.64 1.34 3f1yA1 LEU 78 HB3 -0.05 0.00 0.11 -0.04 1.64 1.66 3f1yA1 LEU 78 HG 0.09 0.05 -0.16 -0.04 1.64 1.58 3f1yA1 LEU 78 HD13 -0.11 -0.01 -0.21 -0.04 0.93 0.55 3f1yA1 LEU 78 HD23 0.04 -0.00 -0.37 -0.04 0.89 0.52 3f1yA1 VAL 79 H 0.03 0.83 0.29 -0.55 8.24 8.84 3f1yA1 VAL 79 HA -0.01 0.20 1.03 -0.75 4.13 4.59 3f1yA1 VAL 79 HB -0.01 0.04 0.07 -0.04 2.12 2.18 3f1yA1 VAL 79 HG13 -0.01 -0.04 -0.23 -0.04 0.97 0.65 3f1yA1 VAL 79 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 3f1yA1 VAL 80 H 0.02 0.49 0.10 -0.55 8.24 8.30 3f1yA1 VAL 80 HA 0.08 0.29 1.02 -0.75 4.13 4.77 3f1yA1 VAL 80 HB 0.03 -0.09 0.05 -0.04 2.12 2.07 3f1yA1 VAL 80 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.70 3f1yA1 VAL 80 HG23 -0.00 0.05 -0.21 -0.04 0.95 0.74 3f1yA1 ASP 81 H 0.05 0.87 0.31 -0.55 8.40 9.09 3f1yA1 ASP 81 HA 0.02 0.14 0.57 -0.75 4.63 4.61 3f1yA1 ASP 81 HB2 0.02 0.05 0.03 -0.04 2.71 2.76 3f1yA1 ASP 81 HB3 0.03 0.09 0.22 -0.04 2.70 3.00 3f1yA1 ALA 82 H 0.02 0.63 0.25 -0.55 8.40 8.76 3f1yA1 ALA 82 HA 0.04 0.08 0.59 -0.75 4.34 4.29 3f1yA1 ALA 82 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 3f1yA1 ASP 83 H 0.03 0.29 0.13 -0.55 8.40 8.31 3f1yA1 ASP 83 HA 0.02 0.04 0.33 -0.75 4.63 4.27 3f1yA1 ASP 83 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 3f1yA1 ASP 83 HB3 0.02 0.10 0.17 -0.04 2.70 2.94 3f1yA1 SER 84 H 0.02 -0.02 -0.19 -0.55 8.46 7.71 3f1yA1 SER 84 HA 0.01 0.19 0.61 -0.75 4.49 4.55 3f1yA1 SER 84 HB2 0.01 -0.04 0.09 -0.04 3.95 3.96 3f1yA1 SER 84 HB3 0.01 -0.17 0.21 -0.04 3.93 3.93 3f1yA1 GLU 85 H 0.01 0.15 0.24 -0.55 8.60 8.45 3f1yA1 GLU 85 HA 0.01 0.28 0.95 -0.75 4.29 4.78 3f1yA1 GLU 85 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 3f1yA1 GLU 85 HB3 0.01 0.06 0.19 -0.04 1.99 2.21 3f1yA1 GLU 85 HG2 0.01 0.07 -0.10 -0.04 2.34 2.28 3f1yA1 GLU 85 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 3f1yA1 ASP 86 H 0.01 -0.14 0.01 -0.55 8.40 7.73 3f1yA1 ASP 86 HA 0.01 0.41 0.68 -0.75 4.63 4.97 3f1yA1 ASP 86 HB2 0.01 0.14 0.13 -0.04 2.71 2.95 3f1yA1 ASP 86 HB3 0.01 0.09 0.06 -0.04 2.70 2.81 3f1yA1 GLY 87 H 0.01 0.08 -0.13 -0.55 8.43 7.83 3f1yA1 GLY 87 HA2 0.01 0.09 0.26 -0.51 4.01 3.86 3f1yA1 GLY 87 HA3 0.01 0.35 0.76 -0.51 4.01 4.62 3f1yA1 THR 88 H 0.00 -0.06 -0.13 -0.55 8.28 7.54 3f1yA1 THR 88 HA -0.01 0.13 0.28 -0.75 4.39 4.04 3f1yA1 THR 88 HB 0.00 -0.06 0.08 -0.04 4.32 4.30 3f1yA1 THR 88 HG23 -0.01 0.09 -0.28 -0.04 1.22 0.98 3f1yA1 ALA 89 H 0.00 0.02 -0.23 -0.55 8.40 7.65 3f1yA1 ALA 89 HA -0.00 0.10 0.31 -0.75 4.34 3.99 3f1yA1 ALA 89 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 3f1yA1 GLY 90 H 0.00 0.03 -0.21 -0.55 8.43 7.71 3f1yA1 GLY 90 HA2 -0.00 0.10 0.38 -0.51 4.01 3.98 3f1yA1 GLY 90 HA3 0.01 0.06 0.26 -0.51 4.01 3.83 3f1yA1 VAL 91 H 0.02 0.50 -0.09 -0.55 8.24 8.12 3f1yA1 VAL 91 HA 0.11 0.10 0.51 -0.75 4.13 4.09 3f1yA1 VAL 91 HB 0.01 -0.08 0.09 -0.04 2.12 2.11 3f1yA1 VAL 91 HG13 0.00 0.05 -0.11 -0.04 0.97 0.87 3f1yA1 VAL 91 HG23 0.03 0.03 -0.02 -0.04 0.95 0.95 3f1yA1 ALA 92 H 0.01 0.56 -0.07 -0.55 8.40 8.35 3f1yA1 ALA 92 HA -0.01 0.01 0.28 -0.75 4.34 3.87 3f1yA1 ALA 92 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 3f1yA1 ALA 93 H 0.01 0.55 -0.10 -0.55 8.40 8.31 3f1yA1 ALA 93 HA -0.00 0.19 0.49 -0.75 4.34 4.25 3f1yA1 ALA 93 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.42 3f1yA1 SER 94 H 0.03 0.60 -0.11 -0.55 8.46 8.43 3f1yA1 SER 94 HA -0.03 0.04 0.43 -0.75 4.49 4.18 3f1yA1 SER 94 HB2 -0.07 -0.05 0.12 -0.04 3.95 3.90 3f1yA1 SER 94 HB3 -0.02 -0.03 0.14 -0.04 3.93 3.98 3f1yA1 HIS 95 H 0.15 0.36 -0.37 -0.55 8.41 8.00 3f1yA1 HIS 95 HA 0.03 0.12 0.78 -0.75 4.63 4.80 3f1yA1 HIS 95 HB2 -0.04 0.04 0.08 -0.04 3.26 3.30 3f1yA1 HIS 95 HB3 -0.02 -0.04 0.12 -0.04 3.20 3.21 3f1yA1 HIS 95 HD2 -0.02 0.36 0.02 -0.04 6.97 7.29 3f1yA1 HIS 95 HE1 -0.01 -0.02 -0.08 -0.04 7.75 7.60 3f1yA1 GLY 96 H 0.06 0.40 -0.25 -0.55 8.43 8.10 3f1yA1 GLY 96 HA2 0.05 0.03 0.26 -0.51 4.01 3.85 3f1yA1 GLY 96 HA3 0.18 0.10 0.48 -0.51 4.01 4.25 3f1yA1 ALA 97 H 0.04 0.30 -0.04 -0.55 8.40 8.16 3f1yA1 ALA 97 HA 0.03 0.11 0.59 -0.75 4.34 4.31 3f1yA1 ALA 97 HB3 -0.04 -0.03 -0.13 -0.04 1.41 1.18 3f1yA1 GLU 98 H 0.01 0.47 0.33 -0.55 8.60 8.86 3f1yA1 GLU 98 HA -0.07 0.08 0.75 -0.75 4.29 4.29 3f1yA1 GLU 98 HB2 0.06 0.02 0.22 -0.04 2.09 2.34 3f1yA1 GLU 98 HB3 0.00 -0.01 0.00 -0.04 1.99 1.95 3f1yA1 GLU 98 HG2 -0.01 0.01 0.07 -0.04 2.34 2.37 3f1yA1 GLU 98 HG3 0.02 0.02 0.14 -0.04 2.34 2.47 3f1yA1 VAL 99 H -0.18 0.22 0.19 -0.55 8.24 7.92 3f1yA1 VAL 99 HA -0.01 0.27 1.05 -0.75 4.13 4.69 3f1yA1 VAL 99 HB -0.10 -0.00 0.07 -0.04 2.12 2.05 3f1yA1 VAL 99 HG13 -0.02 -0.05 -0.13 -0.04 0.97 0.73 3f1yA1 VAL 99 HG23 -0.03 0.07 -0.19 -0.04 0.95 0.76 3f1yA1 TYR 100 H 0.11 0.64 0.38 -0.55 8.29 8.88 3f1yA1 TYR 100 HA -0.01 0.16 0.88 -0.75 4.56 4.83 3f1yA1 TYR 100 HB2 -0.02 -0.01 0.01 -0.04 3.06 2.99 3f1yA1 TYR 100 HB3 -0.02 0.07 -0.07 -0.04 2.98 2.92 3f1yA1 TYR 100 HD2 -0.03 -0.02 -0.17 -0.04 7.15 6.89 3f1yA1 TYR 100 HE2 -0.03 0.02 -0.10 -0.04 6.85 6.70 3f1yA1 SER 101 H 0.09 0.19 0.17 -0.55 8.46 8.36 3f1yA1 SER 101 HA 0.05 0.10 0.96 -0.75 4.49 4.84 3f1yA1 SER 101 HB2 0.04 -0.08 0.19 -0.04 3.95 4.06 3f1yA1 SER 101 HB3 0.03 0.03 0.16 -0.04 3.93 4.12 3f1yA1 GLU 102 H 0.05 0.45 0.32 -0.55 8.60 8.87 3f1yA1 GLU 102 HA 0.04 0.21 0.43 -0.75 4.29 4.22 3f1yA1 GLU 102 HB2 0.05 0.13 -0.01 -0.04 2.09 2.22 3f1yA1 GLU 102 HB3 0.05 -0.03 -0.09 -0.04 1.99 1.88 3f1yA1 GLU 102 HG2 0.05 -0.14 0.10 -0.04 2.34 2.32 3f1yA1 GLU 102 HG3 0.07 0.08 -0.20 -0.04 2.34 2.24 3f1yA1 ASN 103 H 0.05 -0.05 -0.09 -0.55 8.53 7.89 3f1yA1 ASN 103 HA 0.07 0.18 0.43 -0.75 4.76 4.68 3f1yA1 ASN 103 HB2 0.04 -0.10 0.05 -0.04 2.88 2.83 3f1yA1 ASN 103 HB3 0.04 0.11 -0.04 -0.04 2.79 2.86 3f1yA1 ASN 103 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 3f1yA1 ASN 103 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 3f1yA1 GLU 104 H 0.06 0.11 -0.46 -0.55 8.60 7.76 3f1yA1 GLU 104 HA 0.05 0.14 0.45 -0.75 4.29 4.17 3f1yA1 GLU 104 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 3f1yA1 GLU 104 HB3 0.06 -0.12 0.04 -0.04 1.99 1.93 3f1yA1 GLU 104 HG2 0.12 0.15 0.12 -0.04 2.34 2.69 3f1yA1 GLU 104 HG3 0.14 0.09 -0.22 -0.04 2.34 2.30 3f1yA1 LEU 105 H 0.03 0.23 -0.28 -0.55 8.37 7.80 3f1yA1 LEU 105 HA -0.05 0.08 0.63 -0.75 4.35 4.25 3f1yA1 LEU 105 HB2 -0.05 0.04 -0.05 -0.04 1.64 1.54 3f1yA1 LEU 105 HB3 -0.16 0.07 -0.07 -0.04 1.64 1.44 3f1yA1 LEU 105 HG -0.02 -0.01 -0.11 -0.04 1.64 1.46 3f1yA1 LEU 105 HD13 -0.15 0.00 -0.29 -0.04 0.93 0.46 3f1yA1 LEU 105 HD23 -0.40 0.02 -0.13 -0.04 0.89 0.33 3f1yA1 MET 106 H -0.07 0.14 0.12 -0.55 8.47 8.12 3f1yA1 MET 106 HA 0.03 0.02 0.33 -0.75 4.52 4.14 3f1yA1 MET 106 HB2 0.04 0.12 -0.02 -0.04 2.15 2.25 3f1yA1 MET 106 HB3 0.10 0.00 0.12 -0.04 2.03 2.21 3f1yA1 MET 106 HG2 -0.33 -0.05 -0.09 -0.04 2.63 2.12 3f1yA1 MET 106 HG3 -0.85 0.03 -0.07 -0.04 2.56 1.63 3f1yA1 MET 106 HE3 -0.10 0.03 -0.12 -0.04 2.10 1.87 3f1yA1 SER 107 H 0.06 0.10 -0.20 -0.55 8.46 7.87 3f1yA1 SER 107 HA 0.09 0.32 -0.01 -0.75 4.49 4.14 3f1yA1 SER 107 HB2 0.05 -0.05 -0.01 -0.04 3.95 3.90 3f1yA1 SER 107 HB3 0.05 0.12 -0.02 -0.04 3.93 4.04 3f1yA1 GLY 108 H 0.11 0.04 -0.29 -0.55 8.43 7.74 3f1yA1 GLY 108 HA2 0.02 0.03 0.47 -0.51 4.01 4.01 3f1yA1 GLY 108 HA3 0.03 0.02 0.27 -0.51 4.01 3.82 3f1yA1 TYR 109 H 0.27 0.55 -0.44 -0.55 8.29 8.13 3f1yA1 TYR 109 HA 0.06 0.14 0.83 -0.75 4.56 4.84 3f1yA1 TYR 109 HB2 0.19 0.28 0.09 -0.04 3.06 3.58 3f1yA1 TYR 109 HB3 0.11 -0.10 0.04 -0.04 2.98 2.99 3f1yA1 TYR 109 HD2 0.07 -0.04 -0.08 -0.04 7.15 7.06 3f1yA1 TYR 109 HE2 0.06 0.01 -0.04 -0.04 6.85 6.83 3f1yA1 GLY 110 H 0.10 0.35 -0.16 -0.55 8.43 8.17 3f1yA1 GLY 110 HA2 0.06 -0.03 0.30 -0.51 4.01 3.83 3f1yA1 GLY 110 HA3 0.08 0.08 0.69 -0.51 4.01 4.35 3f1yA1 ASP 111 H 0.08 0.06 0.11 -0.55 8.40 8.11 3f1yA1 ASP 111 HA 0.08 0.13 0.49 -0.75 4.63 4.57 3f1yA1 ASP 111 HB2 0.06 0.03 0.07 -0.04 2.71 2.82 3f1yA1 ASP 111 HB3 0.05 -0.08 0.10 -0.04 2.70 2.72 3f1yA1 ALA 112 H 0.06 -0.01 0.06 -0.55 8.40 7.97 3f1yA1 ALA 112 HA 0.10 0.09 0.28 -0.75 4.34 4.06 3f1yA1 ALA 112 HB3 0.05 -0.04 0.02 -0.04 1.41 1.40 3f1yA1 HIS 113 H 0.16 0.18 0.05 -0.55 8.41 8.26 3f1yA1 HIS 113 HA 0.03 0.22 0.92 -0.75 4.63 5.05 3f1yA1 HIS 113 HB2 0.03 0.19 0.04 -0.04 3.26 3.49 3f1yA1 HIS 113 HB3 0.01 -0.08 0.17 -0.04 3.20 3.26 3f1yA1 HIS 113 HD2 0.01 -0.14 0.06 -0.04 6.97 6.86 3f1yA1 HIS 113 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 3f1yA1 GLY 114 H 0.05 0.07 -0.31 -0.55 8.43 7.69 3f1yA1 GLY 114 HA2 0.03 0.02 0.23 -0.51 4.01 3.79 3f1yA1 GLY 114 HA3 0.06 0.19 0.56 -0.51 4.01 4.31 3f1yA1 LYS 115 H 0.05 0.10 0.15 -0.55 8.42 8.16 3f1yA1 LYS 115 HA 0.04 -0.02 0.29 -0.75 4.32 3.88 3f1yA1 LYS 115 HB2 0.03 -0.06 0.12 -0.04 1.87 1.92 3f1yA1 LYS 115 HB3 0.00 0.12 0.07 -0.04 1.79 1.94 3f1yA1 LYS 115 HG2 0.00 0.07 -0.08 -0.04 1.46 1.41 3f1yA1 LYS 115 HG3 0.02 -0.04 0.05 -0.04 1.46 1.44 3f1yA1 LYS 115 HD2 0.01 -0.06 0.03 -0.04 1.69 1.62 3f1yA1 LYS 115 HD3 -0.06 0.04 0.01 -0.04 1.68 1.62 3f1yA1 LYS 115 HE2 -0.01 0.09 0.01 -0.04 2.99 3.04 3f1yA1 LYS 115 HE3 0.01 -0.06 0.05 -0.04 2.99 2.95 3f1yA1 GLY 116 H 0.05 0.37 -0.06 -0.55 8.43 8.24 3f1yA1 GLY 116 HA2 0.13 -0.00 0.34 -0.51 4.01 3.97 3f1yA1 GLY 116 HA3 0.08 0.25 0.34 -0.51 4.01 4.17 3f1yA1 ASP 117 H 0.10 0.33 -0.33 -0.55 8.40 7.95 3f1yA1 ASP 117 HA 0.13 0.11 0.26 -0.75 4.63 4.37 3f1yA1 ASP 117 HB2 0.12 0.08 -0.13 -0.04 2.71 2.73 3f1yA1 ASP 117 HB3 0.12 -0.10 -0.07 -0.04 2.70 2.61 3f1yA1 ALA 118 H 0.09 0.46 -0.22 -0.55 8.40 8.19 3f1yA1 ALA 118 HA 0.07 -0.01 0.29 -0.75 4.34 3.94 3f1yA1 ALA 118 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 3f1yA1 MET 119 H 0.10 0.60 -0.04 -0.55 8.47 8.58 3f1yA1 MET 119 HA 0.19 -0.03 0.32 -0.75 4.52 4.24 3f1yA1 MET 119 HB2 0.16 0.09 0.11 -0.04 2.15 2.47 3f1yA1 MET 119 HB3 -0.08 0.04 -0.05 -0.04 2.03 1.89 3f1yA1 MET 119 HG2 -0.08 0.00 0.02 -0.04 2.63 2.53 3f1yA1 MET 119 HG3 0.03 -0.05 0.06 -0.04 2.56 2.56 3f1yA1 MET 119 HE3 -0.45 0.03 -0.07 -0.04 2.10 1.57 3f1yA1 TRP 120 H 0.18 0.64 -0.23 -0.55 7.97 8.01 3f1yA1 TRP 120 HA -0.97 0.07 0.46 -0.75 4.62 3.43 3f1yA1 TRP 120 HB2 -0.51 -0.00 0.03 -0.04 3.23 2.70 3f1yA1 TRP 120 HB3 -0.23 0.02 0.12 -0.04 3.23 3.11 3f1yA1 TRP 120 HD1 -0.86 0.07 -0.05 -0.04 7.22 6.34 3f1yA1 TRP 120 HE1 -0.13 0.17 -0.01 -0.04 10.20 10.18 3f1yA1 TRP 120 HE3 -0.23 0.02 -0.06 -0.04 7.59 7.28 3f1yA1 TRP 120 HZ2 -0.24 0.08 -0.14 -0.04 7.44 7.10 3f1yA1 TRP 120 HZ3 -0.61 0.02 -0.06 -0.04 7.13 6.44 3f1yA1 TRP 120 HH2 -1.20 0.00 -0.07 -0.04 7.19 5.88 3f1yA1 ARG 121 H 0.10 0.70 -0.02 -0.55 8.46 8.69 3f1yA1 ARG 121 HA -0.65 0.02 0.26 -0.75 4.34 3.21 3f1yA1 ARG 121 HB2 -0.02 -0.00 0.06 -0.04 1.90 1.90 3f1yA1 ARG 121 HB3 -0.13 -0.11 -0.10 -0.04 1.80 1.42 3f1yA1 ARG 121 HG2 0.05 -0.03 -0.08 -0.04 1.67 1.57 3f1yA1 ARG 121 HG3 0.31 0.17 0.02 -0.04 1.67 2.13 3f1yA1 ARG 121 HD2 0.08 -0.13 -0.10 -0.04 3.22 3.03 3f1yA1 ARG 121 HD3 0.08 0.32 -0.19 -0.04 3.22 3.39 3f1yA1 ALA 122 H -0.11 0.59 -0.36 -0.55 8.40 7.97 3f1yA1 ALA 122 HA -0.19 -0.08 0.25 -0.75 4.34 3.57 3f1yA1 ALA 122 HB3 -0.06 0.05 -0.03 -0.04 1.41 1.33 3f1yA1 LEU 123 H -0.31 0.53 -0.38 -0.55 8.37 7.66 3f1yA1 LEU 123 HA -0.17 -0.03 0.34 -0.75 4.35 3.74 3f1yA1 LEU 123 HB2 -0.47 0.13 0.05 -0.04 1.64 1.31 3f1yA1 LEU 123 HB3 -0.18 -0.04 0.01 -0.04 1.64 1.39 3f1yA1 LEU 123 HG -0.22 0.14 0.10 -0.04 1.64 1.62 3f1yA1 LEU 123 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.54 3f1yA1 LEU 123 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.81 3f1yA1 SER 124 H -0.37 0.53 -0.32 -0.55 8.46 7.75 3f1yA1 SER 124 HA -0.23 0.10 0.38 -0.75 4.49 3.99 3f1yA1 SER 124 HB2 -0.21 -0.06 0.11 -0.04 3.95 3.75 3f1yA1 SER 124 HB3 -0.35 -0.03 0.09 -0.04 3.93 3.60 3f1yA1 VAL 125 H -0.26 0.41 -0.30 -0.55 8.24 7.54 3f1yA1 VAL 125 HA -0.17 0.27 0.96 -0.75 4.13 4.43 3f1yA1 VAL 125 HB -0.35 -0.06 0.06 -0.04 2.12 1.74 3f1yA1 VAL 125 HG13 -0.41 -0.02 -0.19 -0.04 0.97 0.31 3f1yA1 VAL 125 HG23 -0.74 -0.02 -0.10 -0.04 0.95 0.05 3f1yA1 THR 126 H -0.16 0.29 -0.08 -0.55 8.28 7.78 3f1yA1 THR 126 HA -0.08 -0.06 0.57 -0.75 4.39 4.06 3f1yA1 THR 126 HB -0.09 -0.09 -0.07 -0.04 4.32 4.03 3f1yA1 THR 126 HG23 -0.16 0.05 -0.17 -0.04 1.22 0.90 3f1yA1 ARG 127 H -0.04 0.03 0.14 -0.55 8.46 8.04 3f1yA1 ARG 127 HA -0.03 0.27 0.72 -0.75 4.34 4.55 3f1yA1 ARG 127 HB2 -0.02 -0.08 0.00 -0.04 1.90 1.77 3f1yA1 ARG 127 HB3 -0.02 -0.00 0.02 -0.04 1.80 1.76 3f1yA1 ARG 127 HG2 -0.02 0.06 -0.12 -0.04 1.67 1.54 3f1yA1 ARG 127 HG3 -0.02 0.12 -0.08 -0.04 1.67 1.64 3f1yA1 ARG 127 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3f1yA1 ARG 127 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 3f1yA1 GLY 128 H -0.03 -0.06 -0.11 -0.55 8.43 7.68 3f1yA1 GLY 128 HA2 -0.01 0.00 0.13 -0.51 4.01 3.62 3f1yA1 GLY 128 HA3 -0.02 -0.04 0.08 -0.51 4.01 3.52 3f1yA1 ASP 129 H -0.01 0.05 0.21 -0.55 8.40 8.10 3f1yA1 ASP 129 HA 0.00 0.07 0.66 -0.75 4.63 4.61 3f1yA1 ASP 129 HB2 -0.00 0.05 0.27 -0.04 2.71 2.99 3f1yA1 ASP 129 HB3 -0.00 0.02 0.12 -0.04 2.70 2.80 3f1yA1 LEU 130 H -0.00 0.59 0.22 -0.55 8.37 8.63 3f1yA1 LEU 130 HA 0.03 0.18 0.97 -0.75 4.35 4.78 3f1yA1 LEU 130 HB2 -0.00 -0.05 0.09 -0.04 1.64 1.63 3f1yA1 LEU 130 HB3 0.01 0.04 -0.11 -0.04 1.64 1.54 3f1yA1 LEU 130 HG -0.01 -0.04 -0.13 -0.04 1.64 1.42 3f1yA1 LEU 130 HD13 -0.02 0.02 -0.17 -0.04 0.93 0.72 3f1yA1 LEU 130 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.65 3f1yA1 VAL 131 H 0.12 0.60 0.21 -0.55 8.24 8.63 3f1yA1 VAL 131 HA -0.08 0.19 1.03 -0.75 4.13 4.51 3f1yA1 VAL 131 HB 0.41 0.02 0.11 -0.04 2.12 2.62 3f1yA1 VAL 131 HG13 -0.60 -0.01 -0.18 -0.04 0.97 0.13 3f1yA1 VAL 131 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 3f1yA1 LEU 132 H -0.14 0.82 0.32 -0.55 8.37 8.82 3f1yA1 LEU 132 HA -0.08 0.22 1.00 -0.75 4.35 4.74 3f1yA1 LEU 132 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.50 3f1yA1 LEU 132 HB3 -0.08 -0.05 0.15 -0.04 1.64 1.63 3f1yA1 LEU 132 HG -0.05 -0.08 -0.24 -0.04 1.64 1.23 3f1yA1 LEU 132 HD13 -0.03 0.04 -0.10 -0.04 0.93 0.80 3f1yA1 LEU 132 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3f1yA1 TYR 133 H -0.26 0.64 0.39 -0.55 8.29 8.51 3f1yA1 TYR 133 HA -0.23 0.11 0.96 -0.75 4.56 4.65 3f1yA1 TYR 133 HB2 -1.18 0.02 0.22 -0.04 3.06 2.07 3f1yA1 TYR 133 HB3 -0.43 0.01 0.14 -0.04 2.98 2.65 3f1yA1 TYR 133 HD2 -0.53 0.04 0.02 -0.04 7.15 6.64 3f1yA1 TYR 133 HE2 -0.87 -0.01 -0.03 -0.04 6.85 5.90 3f1yA1 ILE 134 H 0.01 0.57 0.41 -0.55 8.25 8.68 3f1yA1 ILE 134 HA 0.03 0.06 0.76 -0.75 4.18 4.28 3f1yA1 ILE 134 HB -0.03 -0.00 -0.13 -0.04 1.89 1.69 3f1yA1 ILE 134 HG12 0.04 0.14 -0.14 -0.04 1.49 1.49 3f1yA1 ILE 134 HG13 -0.04 0.04 -0.64 -0.04 1.21 0.54 3f1yA1 ILE 134 HG23 0.10 0.01 -0.17 -0.04 0.93 0.83 3f1yA1 ILE 134 HD13 0.08 -0.02 -0.14 -0.04 0.88 0.76 3f1yA1 ASP 135 H 0.06 0.10 0.04 -0.55 8.40 8.05 3f1yA1 ASP 135 HA 0.02 0.17 0.69 -0.75 4.63 4.76 3f1yA1 ASP 135 HB2 0.03 0.01 0.08 -0.04 2.71 2.79 3f1yA1 ASP 135 HB3 0.02 -0.13 0.03 -0.04 2.70 2.57 3f1yA1 ALA 136 H 0.00 0.23 0.21 -0.55 8.40 8.29 3f1yA1 ALA 136 HA -0.07 0.19 0.35 -0.75 4.34 4.07 3f1yA1 ALA 136 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.31 3f1yA1 ASP 137 H 0.00 0.04 -0.29 -0.55 8.40 7.61 3f1yA1 ASP 137 HA -0.01 0.17 0.61 -0.75 4.63 4.64 3f1yA1 ASP 137 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 3f1yA1 ASP 137 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.63 3f1yA1 THR 138 H 0.02 0.18 -0.36 -0.55 8.28 7.57 3f1yA1 THR 138 HA -0.01 0.03 0.43 -0.75 4.39 4.09 3f1yA1 THR 138 HB 0.19 0.07 -0.03 -0.04 4.32 4.52 3f1yA1 THR 138 HG23 0.03 -0.02 -0.29 -0.04 1.22 0.90 3f1yA1 ARG 139 H -0.02 0.10 0.14 -0.55 8.46 8.14 3f1yA1 ARG 139 HA 0.01 0.15 0.30 -0.75 4.34 4.04 3f1yA1 ARG 139 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 3f1yA1 ARG 139 HB3 0.01 0.03 0.00 -0.04 1.80 1.80 3f1yA1 ARG 139 HG2 0.01 0.02 -0.04 -0.04 1.67 1.61 3f1yA1 ARG 139 HG3 -0.01 0.04 0.06 -0.04 1.67 1.73 3f1yA1 ARG 139 HD2 0.02 -0.00 0.01 -0.04 3.22 3.20 3f1yA1 ARG 139 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 3f1yA1 ASP 140 H -0.00 0.08 -0.06 -0.55 8.40 7.86 3f1yA1 ASP 140 HA 0.03 0.22 0.68 -0.75 4.63 4.81 3f1yA1 ASP 140 HB2 0.00 0.07 0.02 -0.04 2.71 2.77 3f1yA1 ASP 140 HB3 -0.01 -0.08 0.12 -0.04 2.70 2.68 3f1yA1 PHE 141 H 0.15 0.25 -0.13 -0.55 8.34 8.06 3f1yA1 PHE 141 HA -0.07 0.04 0.42 -0.75 4.62 4.25 3f1yA1 PHE 141 HB2 -0.06 0.04 -0.11 -0.04 3.15 2.98 3f1yA1 PHE 141 HB3 -0.05 0.04 0.04 -0.04 3.06 3.05 3f1yA1 PHE 141 HD2 -0.06 -0.05 -0.18 -0.04 7.28 6.96 3f1yA1 PHE 141 HE2 -0.05 -0.00 -0.16 -0.04 7.38 7.12 3f1yA1 PHE 141 HZ -0.06 0.08 -0.33 -0.04 7.32 6.98 3f1yA1 ARG 142 H -0.36 0.17 0.21 -0.55 8.46 7.93 3f1yA1 ARG 142 HA -0.09 0.22 0.67 -0.75 4.34 4.38 3f1yA1 ARG 142 HB2 -0.28 -0.03 0.12 -0.04 1.90 1.66 3f1yA1 ARG 142 HB3 -0.15 0.02 0.10 -0.04 1.80 1.73 3f1yA1 ARG 142 HG2 -0.07 0.02 -0.00 -0.04 1.67 1.58 3f1yA1 ARG 142 HG3 -0.10 0.00 -0.15 -0.04 1.67 1.38 3f1yA1 ARG 142 HD2 -0.18 0.04 0.13 -0.04 3.22 3.18 3f1yA1 ARG 142 HD3 -0.15 -0.01 0.09 -0.04 3.22 3.11 3f1yA1 PRO 143 HA 0.07 0.11 0.22 -0.51 4.44 4.33 3f1yA1 PRO 143 HB2 0.26 0.03 0.02 -0.04 2.28 2.54 3f1yA1 PRO 143 HB3 0.17 0.10 0.10 -0.04 2.02 2.35 3f1yA1 PRO 143 HG2 0.09 0.06 0.10 -0.04 2.03 2.23 3f1yA1 PRO 143 HG3 0.07 0.11 0.12 -0.04 2.03 2.29 3f1yA1 PRO 143 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 3f1yA1 PRO 143 HD3 -0.01 0.20 0.27 -0.04 3.65 4.08 3f1yA1 GLN 144 H -0.28 0.13 -0.28 -0.55 8.47 7.49 3f1yA1 GLN 144 HA -1.28 0.01 0.36 -0.75 4.36 2.70 3f1yA1 GLN 144 HB2 -0.85 0.00 0.11 -0.04 2.15 1.38 3f1yA1 GLN 144 HB3 -0.60 0.02 0.07 -0.04 2.02 1.47 3f1yA1 GLN 144 HG2 -0.60 0.04 -0.10 -0.04 2.40 1.70 3f1yA1 GLN 144 HG3 -1.44 0.04 0.03 -0.04 2.39 0.98 3f1yA1 GLN 144 HE21 -0.23 -0.05 0.05 -0.04 6.97 6.70 3f1yA1 GLN 144 HE22 -0.51 0.30 0.10 -0.04 7.69 7.54 3f1yA1 LEU 145 H -0.55 0.52 -0.23 -0.55 8.37 7.57 3f1yA1 LEU 145 HA -0.28 0.05 0.50 -0.75 4.35 3.87 3f1yA1 LEU 145 HB2 -1.32 0.12 0.04 -0.04 1.64 0.43 3f1yA1 LEU 145 HB3 -0.37 -0.03 0.04 -0.04 1.64 1.23 3f1yA1 LEU 145 HG -0.26 -0.01 0.03 -0.04 1.64 1.35 3f1yA1 LEU 145 HD13 -0.41 0.00 0.02 -0.04 0.93 0.50 3f1yA1 LEU 145 HD23 -0.37 -0.03 0.03 -0.04 0.89 0.48 3f1yA1 ALA 146 H -0.19 0.48 -0.28 -0.55 8.40 7.87 3f1yA1 ALA 146 HA 0.11 0.14 0.76 -0.75 4.34 4.59 3f1yA1 ALA 146 HB3 0.20 0.01 0.05 -0.04 1.41 1.63 3f1yA1 TYR 147 H -0.21 0.16 0.03 -0.55 8.29 7.72 3f1yA1 TYR 147 HA 0.00 0.19 0.16 -0.75 4.56 4.17 3f1yA1 TYR 147 HB2 0.03 0.06 -0.03 -0.04 3.06 3.07 3f1yA1 TYR 147 HB3 0.03 -0.00 -0.06 -0.04 2.98 2.91 3f1yA1 TYR 147 HD2 0.07 0.06 -0.21 -0.04 7.15 7.02 3f1yA1 TYR 147 HE2 0.13 0.04 -0.14 -0.04 6.85 6.84 3f1yA1 GLY 148 H -0.43 0.51 -0.02 -0.55 8.43 7.95 3f1yA1 GLY 148 HA2 0.09 0.05 0.21 -0.51 4.01 3.85 3f1yA1 GLY 148 HA3 -0.09 0.05 0.26 -0.51 4.01 3.73 3f1yA1 VAL 149 H -0.03 0.18 -0.38 -0.55 8.24 7.46 3f1yA1 VAL 149 HA -0.02 0.09 0.21 -0.75 4.13 3.65 3f1yA1 VAL 149 HB -0.01 0.05 -0.16 -0.04 2.12 1.97 3f1yA1 VAL 149 HG13 0.05 -0.01 -0.32 -0.04 0.97 0.65 3f1yA1 VAL 149 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.64 3f1yA1 LEU 150 H -0.03 0.44 -0.41 -0.55 8.37 7.82 3f1yA1 LEU 150 HA -0.08 0.03 0.37 -0.75 4.35 3.92 3f1yA1 LEU 150 HB2 0.01 0.16 -0.01 -0.04 1.64 1.76 3f1yA1 LEU 150 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 3f1yA1 LEU 150 HG 0.02 0.04 -0.05 -0.04 1.64 1.61 3f1yA1 LEU 150 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 3f1yA1 LEU 150 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.64 3f1yA1 GLY 151 H -0.27 0.34 -0.38 -0.55 8.43 7.57 3f1yA1 GLY 151 HA2 -0.69 -0.01 0.20 -0.51 4.01 3.00 3f1yA1 GLY 151 HA3 -1.94 0.08 0.20 -0.51 4.01 1.84 3f1yA1 PRO 152 HA -0.42 0.04 0.41 -0.51 4.44 3.96 3f1yA1 PRO 152 HB2 -0.15 0.07 -0.18 -0.04 2.28 1.97 3f1yA1 PRO 152 HB3 -0.34 0.08 -0.05 -0.04 2.02 1.68 3f1yA1 PRO 152 HG2 -0.15 0.00 -0.16 -0.04 2.03 1.68 3f1yA1 PRO 152 HG3 -0.79 0.01 -0.11 -0.04 2.03 1.09 3f1yA1 PRO 152 HD2 -0.33 0.25 -0.23 -0.04 3.68 3.33 3f1yA1 PRO 152 HD3 -0.83 0.10 -0.01 -0.04 3.65 2.87 3f1yA1 VAL 153 H -0.18 0.21 -0.37 -0.55 8.24 7.36 3f1yA1 VAL 153 HA -0.05 0.25 0.35 -0.75 4.13 3.93 3f1yA1 VAL 153 HB -0.04 -0.04 -0.19 -0.04 2.12 1.81 3f1yA1 VAL 153 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.66 3f1yA1 VAL 153 HG23 -0.08 0.04 -0.06 -0.04 0.95 0.81 3f1yA1 LEU 154 H -0.17 0.49 -0.31 -0.55 8.37 7.83 3f1yA1 LEU 154 HA -0.05 0.08 0.53 -0.75 4.35 4.16 3f1yA1 LEU 154 HB2 -0.13 0.12 -0.00 -0.04 1.64 1.59 3f1yA1 LEU 154 HB3 -0.05 -0.07 -0.06 -0.04 1.64 1.42 3f1yA1 LEU 154 HG -0.06 -0.01 -0.11 -0.04 1.64 1.42 3f1yA1 LEU 154 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3f1yA1 LEU 154 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.71 3f1yA1 GLU 155 H -0.14 0.18 -0.23 -0.55 8.60 7.85 3f1yA1 GLU 155 HA -0.01 0.19 0.93 -0.75 4.29 4.65 3f1yA1 GLU 155 HB2 -0.03 0.13 -0.03 -0.04 2.09 2.12 3f1yA1 GLU 155 HB3 0.06 -0.07 -0.00 -0.04 1.99 1.94 3f1yA1 GLU 155 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 3f1yA1 GLU 155 HG3 -0.02 -0.04 -0.46 -0.04 2.34 1.77 3f1yA1 VAL 156 H -0.07 0.51 0.03 -0.55 8.24 8.16 3f1yA1 VAL 156 HA 0.02 0.20 1.09 -0.75 4.13 4.69 3f1yA1 VAL 156 HB -0.03 0.09 0.17 -0.04 2.12 2.31 3f1yA1 VAL 156 HG13 0.08 0.04 -0.11 -0.04 0.97 0.94 3f1yA1 VAL 156 HG23 -0.02 -0.04 -0.09 -0.04 0.95 0.76 3f1yA1 PRO 157 HA 0.02 -0.00 0.44 -0.51 4.44 4.38 3f1yA1 PRO 157 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 3f1yA1 PRO 157 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 3f1yA1 PRO 157 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 3f1yA1 PRO 157 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 3f1yA1 PRO 157 HD2 0.03 0.07 0.27 -0.04 3.68 4.01 3f1yA1 PRO 157 HD3 0.02 0.30 0.11 -0.04 3.65 4.04 3f1yA1 GLY 158 H 0.02 0.12 0.15 -0.55 8.43 8.18 3f1yA1 GLY 158 HA2 0.03 -0.06 0.32 -0.51 4.01 3.80 3f1yA1 GLY 158 HA3 0.04 0.07 0.20 -0.51 4.01 3.82 3f1yA1 VAL 159 H 0.04 0.46 -0.59 -0.55 8.24 7.60 3f1yA1 VAL 159 HA 0.10 0.11 0.70 -0.75 4.13 4.28 3f1yA1 VAL 159 HB 0.02 0.24 0.01 -0.04 2.12 2.35 3f1yA1 VAL 159 HG13 0.07 -0.06 -0.43 -0.04 0.97 0.51 3f1yA1 VAL 159 HG23 0.11 0.01 -0.13 -0.04 0.95 0.91 3f1yA1 ARG 160 H 0.12 0.74 0.43 -0.55 8.46 9.20 3f1yA1 ARG 160 HA 0.04 0.14 0.84 -0.75 4.34 4.61 3f1yA1 ARG 160 HB2 0.07 0.08 0.10 -0.04 1.90 2.12 3f1yA1 ARG 160 HB3 0.04 -0.16 0.09 -0.04 1.80 1.73 3f1yA1 ARG 160 HG2 0.02 -0.06 -0.11 -0.04 1.67 1.48 3f1yA1 ARG 160 HG3 0.04 0.20 -0.36 -0.04 1.67 1.51 3f1yA1 ARG 160 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 3f1yA1 ARG 160 HD3 0.03 0.06 0.04 -0.04 3.22 3.31 3f1yA1 PHE 161 H 0.22 0.44 0.32 -0.55 8.34 8.76 3f1yA1 PHE 161 HA 0.06 0.29 0.98 -0.75 4.62 5.20 3f1yA1 PHE 161 HB2 -0.02 -0.01 -0.11 -0.04 3.15 2.97 3f1yA1 PHE 161 HB3 0.06 0.00 0.08 -0.04 3.06 3.16 3f1yA1 PHE 161 HD2 0.04 -0.02 -0.14 -0.04 7.28 7.12 3f1yA1 PHE 161 HE2 -0.00 -0.04 -0.13 -0.04 7.38 7.17 3f1yA1 PHE 161 HZ -0.68 -0.03 -0.12 -0.04 7.32 6.44 3f1yA1 VAL 162 H -0.39 0.52 0.32 -0.55 8.24 8.15 3f1yA1 VAL 162 HA 0.16 0.26 1.06 -0.75 4.13 4.86 3f1yA1 VAL 162 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 3f1yA1 VAL 162 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.75 3f1yA1 VAL 162 HG23 -0.01 0.00 -0.38 -0.04 0.95 0.53 3f1yA1 LYS 163 H 0.28 0.63 0.36 -0.55 8.42 9.13 3f1yA1 LYS 163 HA 0.11 0.18 0.98 -0.75 4.32 4.83 3f1yA1 LYS 163 HB2 0.22 -0.01 0.05 -0.04 1.87 2.09 3f1yA1 LYS 163 HB3 0.41 -0.04 0.10 -0.04 1.79 2.22 3f1yA1 LYS 163 HG2 0.08 -0.03 0.01 -0.04 1.46 1.47 3f1yA1 LYS 163 HG3 0.15 -0.01 0.18 -0.04 1.46 1.75 3f1yA1 LYS 163 HD2 0.13 0.06 -0.01 -0.04 1.69 1.83 3f1yA1 LYS 163 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 3f1yA1 LYS 163 HE2 -0.12 0.05 0.06 -0.04 2.99 2.93 3f1yA1 LYS 163 HE3 0.04 -0.25 -0.07 -0.04 2.99 2.67 3f1yA1 ALA 164 H 0.17 0.50 0.28 -0.55 8.40 8.81 3f1yA1 ALA 164 HA 0.12 0.12 0.74 -0.75 4.34 4.58 3f1yA1 ALA 164 HB3 0.24 -0.03 0.08 -0.04 1.41 1.66 3f1yA1 ALA 165 H 0.09 0.71 0.33 -0.55 8.40 8.99 3f1yA1 ALA 165 HA -0.23 0.05 0.59 -0.75 4.34 4.00 3f1yA1 ALA 165 HB3 0.03 0.01 -0.08 -0.04 1.41 1.34 3f1yA1 TYR 166 H -0.37 0.33 0.15 -0.55 8.29 7.85 3f1yA1 TYR 166 HA 0.04 0.04 0.50 -0.75 4.56 4.38 3f1yA1 TYR 166 HB2 -0.00 0.06 -0.12 -0.04 3.06 2.95 3f1yA1 TYR 166 HB3 -0.01 0.05 -0.12 -0.04 2.98 2.87 3f1yA1 TYR 166 HD2 0.02 0.07 -0.46 -0.04 7.15 6.74 3f1yA1 TYR 166 HE2 0.04 -0.05 -0.12 -0.04 6.85 6.69 3f1yA1 ARG 167 H 0.19 0.72 0.38 -0.55 8.46 9.20 3f1yA1 ARG 167 HA 0.15 0.09 0.94 -0.75 4.34 4.78 3f1yA1 ARG 167 HB2 0.08 -0.06 0.14 -0.04 1.90 2.01 3f1yA1 ARG 167 HB3 0.09 -0.01 -0.07 -0.04 1.80 1.76 3f1yA1 ARG 167 HG2 0.07 -0.13 -0.15 -0.04 1.67 1.42 3f1yA1 ARG 167 HG3 0.06 0.35 -0.15 -0.04 1.67 1.89 3f1yA1 ARG 167 HD2 0.04 0.03 -0.10 -0.04 3.22 3.15 3f1yA1 ARG 167 HD3 0.05 0.02 -0.07 -0.04 3.22 3.18 3f1yA1 ARG 168 H 0.09 0.06 0.17 -0.55 8.46 8.23 3f1yA1 ARG 168 HA 0.03 0.35 0.67 -0.75 4.34 4.63 3f1yA1 ARG 168 HB2 0.02 -0.05 0.20 -0.04 1.90 2.02 3f1yA1 ARG 168 HB3 0.05 -0.04 0.17 -0.04 1.80 1.95 3f1yA1 ARG 168 HG2 0.05 -0.04 0.09 -0.04 1.67 1.73 3f1yA1 ARG 168 HG3 0.03 -0.01 -0.23 -0.04 1.67 1.43 3f1yA1 ARG 168 HD2 0.03 0.06 -0.01 -0.04 3.22 3.26 3f1yA1 ARG 168 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 3f1yA1 PRO 169 HA 0.02 0.19 0.46 -0.51 4.44 4.59 3f1yA1 PRO 169 HB2 0.01 0.03 0.07 -0.04 2.28 2.34 3f1yA1 PRO 169 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 3f1yA1 PRO 169 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 3f1yA1 PRO 169 HG3 -0.00 0.05 -0.03 -0.04 2.03 2.01 3f1yA1 PRO 169 HD2 -0.00 0.04 0.19 -0.04 3.68 3.86 3f1yA1 PRO 169 HD3 -0.01 0.10 -0.15 -0.04 3.65 3.55 3f1yA1 GLU 177 HA 0.02 -0.11 0.65 -0.75 4.29 4.10 3f1yA1 GLU 177 HB2 0.02 0.02 -2.44 -0.04 2.09 -0.35 3f1yA1 GLU 177 HB3 0.02 -0.01 -0.05 -0.04 1.99 1.92 3f1yA1 GLU 177 HG2 0.03 0.01 -0.30 -0.04 2.34 2.04 3f1yA1 GLU 177 HG3 0.03 -0.05 -0.32 -0.04 2.34 1.97 3f1yA1 GLU 178 H 0.03 0.12 0.04 -0.55 8.60 8.24 3f1yA1 GLU 178 HA 0.03 0.17 0.81 -0.75 4.29 4.55 3f1yA1 GLU 178 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 3f1yA1 GLU 178 HB3 0.02 -0.00 0.05 -0.04 1.99 2.01 3f1yA1 GLU 178 HG2 0.02 0.15 -0.03 -0.04 2.34 2.44 3f1yA1 GLU 178 HG3 0.02 0.01 -0.23 -0.04 2.34 2.10 3f1yA1 ASP 179 H 0.04 0.21 0.04 -0.55 8.40 8.15 3f1yA1 ASP 179 HA 0.04 0.10 0.77 -0.75 4.63 4.78 3f1yA1 ASP 179 HB2 0.06 0.05 0.15 -0.04 2.71 2.92 3f1yA1 ASP 179 HB3 0.07 0.10 0.28 -0.04 2.70 3.11 3f1yA1 GLY 180 H 0.04 0.22 0.25 -0.55 8.43 8.39 3f1yA1 GLY 180 HA2 0.05 0.23 0.78 -0.51 4.01 4.55 3f1yA1 GLY 180 HA3 0.04 0.03 0.38 -0.51 4.01 3.95 3f1yA1 GLY 181 H 0.05 -0.06 -0.22 -0.55 8.43 7.65 3f1yA1 GLY 181 HA2 0.07 -0.02 0.29 -0.51 4.01 3.84 3f1yA1 GLY 181 HA3 0.05 0.21 0.78 -0.51 4.01 4.54 3f1yA1 GLY 182 H 0.08 0.06 0.14 -0.55 8.43 8.17 3f1yA1 GLY 182 HA2 0.05 0.18 0.51 -0.51 4.01 4.24 3f1yA1 GLY 182 HA3 0.06 -0.04 0.39 -0.51 4.01 3.90 3f1yA1 ARG 183 H 0.03 0.14 0.16 -0.55 8.46 8.24 3f1yA1 ARG 183 HA 0.02 0.21 0.35 -0.75 4.34 4.16 3f1yA1 ARG 183 HB2 0.01 -0.06 0.14 -0.04 1.90 1.95 3f1yA1 ARG 183 HB3 0.01 0.06 -0.02 -0.04 1.80 1.80 3f1yA1 ARG 183 HG2 0.02 0.09 0.03 -0.04 1.67 1.77 3f1yA1 ARG 183 HG3 0.02 -0.01 0.06 -0.04 1.67 1.69 3f1yA1 ARG 183 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 3f1yA1 ARG 183 HD3 0.02 0.07 0.03 -0.04 3.22 3.29 3f1yA1 VAL 184 H 0.02 0.06 -0.04 -0.55 8.24 7.74 3f1yA1 VAL 184 HA -0.01 0.16 0.51 -0.75 4.13 4.03 3f1yA1 VAL 184 HB 0.08 -0.03 0.05 -0.04 2.12 2.17 3f1yA1 VAL 184 HG13 0.06 0.02 -0.14 -0.04 0.97 0.87 3f1yA1 VAL 184 HG23 -0.12 0.01 -0.00 -0.04 0.95 0.79 3f1yA1 THR 185 H 0.04 0.01 -0.33 -0.55 8.28 7.45 3f1yA1 THR 185 HA -0.02 -0.00 0.39 -0.75 4.39 4.01 3f1yA1 THR 185 HB 0.04 0.13 0.10 -0.04 4.32 4.55 3f1yA1 THR 185 HG23 0.04 0.07 0.01 -0.04 1.22 1.29 3f1yA1 GLU 186 H 0.02 0.35 -0.23 -0.55 8.60 8.19 3f1yA1 GLU 186 HA 0.02 0.15 0.21 -0.75 4.29 3.91 3f1yA1 GLU 186 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 3f1yA1 GLU 186 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 3f1yA1 GLU 186 HG2 0.03 0.07 -0.30 -0.04 2.34 2.10 3f1yA1 GLU 186 HG3 0.03 -0.00 -0.18 -0.04 2.34 2.15 3f1yA1 LEU 187 H 0.00 0.31 -0.20 -0.55 8.37 7.94 3f1yA1 LEU 187 HA 0.01 0.20 0.45 -0.75 4.35 4.26 3f1yA1 LEU 187 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 3f1yA1 LEU 187 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 3f1yA1 LEU 187 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 3f1yA1 LEU 187 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3f1yA1 LEU 187 HD23 0.01 0.02 -0.29 -0.04 0.89 0.59 3f1yA1 THR 188 H -0.03 0.23 -0.17 -0.55 8.28 7.76 3f1yA1 THR 188 HA -0.01 0.23 1.02 -0.75 4.39 4.88 3f1yA1 THR 188 HB -0.04 -0.00 0.16 -0.04 4.32 4.39 3f1yA1 THR 188 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 3f1yA1 ALA 189 H -0.11 0.38 0.20 -0.55 8.40 8.33 3f1yA1 ALA 189 HA -0.50 0.03 0.34 -0.75 4.34 3.46 3f1yA1 ALA 189 HB3 -0.35 -0.00 0.06 -0.04 1.41 1.08 3f1yA1 LYS 190 H -0.09 0.71 0.11 -0.55 8.42 8.60 3f1yA1 LYS 190 HA 0.05 0.02 0.45 -0.75 4.32 4.09 3f1yA1 LYS 190 HB2 0.01 0.16 0.17 -0.04 1.87 2.16 3f1yA1 LYS 190 HB3 0.05 -0.02 0.05 -0.04 1.79 1.82 3f1yA1 LYS 190 HG2 0.12 0.06 0.04 -0.04 1.46 1.64 3f1yA1 LYS 190 HG3 0.05 -0.15 0.03 -0.04 1.46 1.34 3f1yA1 LYS 190 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 3f1yA1 LYS 190 HD3 0.06 -0.04 0.05 -0.04 1.68 1.71 3f1yA1 LYS 190 HE2 0.13 0.20 0.07 -0.04 2.99 3.36 3f1yA1 LYS 190 HE3 0.09 -0.19 0.01 -0.04 2.99 2.86 3f1yA1 PRO 191 HA 0.01 0.04 0.39 -0.51 4.44 4.38 3f1yA1 PRO 191 HB2 0.01 0.07 -0.05 -0.04 2.28 2.27 3f1yA1 PRO 191 HB3 0.01 -0.01 0.01 -0.04 2.02 1.99 3f1yA1 PRO 191 HG2 0.00 0.12 -0.19 -0.04 2.03 1.92 3f1yA1 PRO 191 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 3f1yA1 PRO 191 HD2 -0.04 -0.14 -0.70 -0.04 3.68 2.76 3f1yA1 PRO 191 HD3 -0.01 0.35 -0.02 -0.04 3.65 3.93 3f1yA1 LEU 192 H -0.02 0.52 -0.18 -0.55 8.37 8.13 3f1yA1 LEU 192 HA 0.19 0.02 0.41 -0.75 4.35 4.22 3f1yA1 LEU 192 HB2 -0.06 0.07 0.10 -0.04 1.64 1.71 3f1yA1 LEU 192 HB3 0.27 -0.07 -0.01 -0.04 1.64 1.79 3f1yA1 LEU 192 HG 0.05 0.14 0.08 -0.04 1.64 1.87 3f1yA1 LEU 192 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.72 3f1yA1 LEU 192 HD23 0.22 -0.02 -0.00 -0.04 0.89 1.06 3f1yA1 PHE 193 H 0.05 0.71 -0.14 -0.55 8.34 8.41 3f1yA1 PHE 193 HA 0.22 -0.05 0.42 -0.75 4.62 4.45 3f1yA1 PHE 193 HB2 0.07 0.12 0.05 -0.04 3.15 3.34 3f1yA1 PHE 193 HB3 0.08 -0.01 -0.16 -0.04 3.06 2.92 3f1yA1 PHE 193 HD2 0.12 0.01 -0.17 -0.04 7.28 7.20 3f1yA1 PHE 193 HE2 -0.08 -0.03 -0.08 -0.04 7.38 7.15 3f1yA1 PHE 193 HZ -0.14 -0.04 -0.02 -0.04 7.32 7.08 3f1yA1 ASN 194 H 0.15 0.65 -0.10 -0.55 8.53 8.68 3f1yA1 ASN 194 HA 0.06 -0.04 0.33 -0.75 4.76 4.35 3f1yA1 ASN 194 HB2 0.03 0.14 0.15 -0.04 2.88 3.15 3f1yA1 ASN 194 HB3 -0.00 -0.04 -0.03 -0.04 2.79 2.68 3f1yA1 ASN 194 HD21 0.06 -0.02 0.01 -0.04 7.03 7.04 3f1yA1 ASN 194 HD22 0.08 0.34 0.04 -0.04 7.74 8.16 3f1yA1 LEU 195 H -0.03 0.37 -0.31 -0.55 8.37 7.86 3f1yA1 LEU 195 HA -0.20 0.04 0.45 -0.75 4.35 3.89 3f1yA1 LEU 195 HB2 -0.25 0.03 0.09 -0.04 1.64 1.48 3f1yA1 LEU 195 HB3 -0.82 0.00 0.08 -0.04 1.64 0.87 3f1yA1 LEU 195 HG -0.37 0.02 0.09 -0.04 1.64 1.34 3f1yA1 LEU 195 HD13 -0.20 -0.02 -0.01 -0.04 0.93 0.66 3f1yA1 LEU 195 HD23 -1.12 -0.01 -0.12 -0.04 0.89 -0.40 3f1yA1 PHE 196 H 0.06 0.60 0.04 -0.55 8.34 8.48 3f1yA1 PHE 196 HA -0.18 0.13 0.59 -0.75 4.62 4.40 3f1yA1 PHE 196 HB2 0.01 0.06 0.06 -0.04 3.15 3.24 3f1yA1 PHE 196 HB3 -0.48 -0.05 0.01 -0.04 3.06 2.51 3f1yA1 PHE 196 HD2 -0.03 0.06 0.03 -0.04 7.28 7.30 3f1yA1 PHE 196 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 3f1yA1 PHE 196 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 3f1yA1 TYR 197 H 0.21 0.42 0.02 -0.55 8.29 8.38 3f1yA1 TYR 197 HA -0.02 0.16 0.81 -0.75 4.56 4.76 3f1yA1 TYR 197 HB2 -0.14 -0.06 0.13 -0.04 3.06 2.95 3f1yA1 TYR 197 HB3 -0.23 -0.07 0.13 -0.04 2.98 2.77 3f1yA1 TYR 197 HD2 0.08 -0.03 -0.06 -0.04 7.15 7.10 3f1yA1 TYR 197 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 3f1yA1 PRO 198 HA 0.03 0.08 0.29 -0.51 4.44 4.33 3f1yA1 PRO 198 HB2 -0.01 -0.08 -0.05 -0.04 2.28 2.10 3f1yA1 PRO 198 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 3f1yA1 PRO 198 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.94 3f1yA1 PRO 198 HG3 -0.04 0.10 0.02 -0.04 2.03 2.07 3f1yA1 PRO 198 HD2 -0.03 0.14 -0.08 -0.04 3.68 3.66 3f1yA1 PRO 198 HD3 -0.04 0.27 -0.42 -0.04 3.65 3.41 3f1yA1 GLU 199 H -0.02 0.15 -0.44 -0.55 8.60 7.74 3f1yA1 GLU 199 HA -0.11 0.01 0.35 -0.75 4.29 3.79 3f1yA1 GLU 199 HB2 -0.08 0.04 -0.03 -0.04 2.09 1.97 3f1yA1 GLU 199 HB3 -0.18 0.01 0.02 -0.04 1.99 1.80 3f1yA1 GLU 199 HG2 -0.08 -0.00 -0.01 -0.04 2.34 2.21 3f1yA1 GLU 199 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 3f1yA1 LEU 200 H -0.08 0.79 -0.33 -0.55 8.37 8.21 3f1yA1 LEU 200 HA -0.06 0.15 0.65 -0.75 4.35 4.33 3f1yA1 LEU 200 HB2 -0.52 0.10 0.03 -0.04 1.64 1.20 3f1yA1 LEU 200 HB3 -0.43 -0.07 0.07 -0.04 1.64 1.17 3f1yA1 LEU 200 HG -0.33 -0.02 -0.09 -0.04 1.64 1.15 3f1yA1 LEU 200 HD13 -0.98 -0.01 -0.13 -0.04 0.93 -0.22 3f1yA1 LEU 200 HD23 -0.32 0.03 -0.13 -0.04 0.89 0.42 3f1yA1 ALA 201 H 0.01 0.48 -0.27 -0.55 8.40 8.08 3f1yA1 ALA 201 HA 0.18 0.05 0.21 -0.75 4.34 4.02 3f1yA1 ALA 201 HB3 0.07 0.00 0.04 -0.04 1.41 1.48 3f1yA1 GLY 202 H 0.00 0.15 -0.40 -0.55 8.43 7.64 3f1yA1 GLY 202 HA2 0.28 0.06 0.42 -0.51 4.01 4.26 3f1yA1 GLY 202 HA3 0.48 0.01 0.19 -0.51 4.01 4.19 3f1yA1 PHE 203 H 0.33 0.40 -0.38 -0.55 8.34 8.13 3f1yA1 PHE 203 HA 0.35 0.05 0.51 -0.75 4.62 4.77 3f1yA1 PHE 203 HB2 0.11 0.16 0.07 -0.04 3.15 3.44 3f1yA1 PHE 203 HB3 0.14 -0.15 -0.21 -0.04 3.06 2.80 3f1yA1 PHE 203 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 3f1yA1 PHE 203 HE2 -0.05 0.11 -0.08 -0.04 7.38 7.32 3f1yA1 PHE 203 HZ 0.20 0.02 -0.12 -0.04 7.32 7.38 3f1yA1 VAL 204 H 0.26 0.12 0.11 -0.55 8.24 8.18 3f1yA1 VAL 204 HA 0.16 0.18 0.52 -0.75 4.13 4.24 3f1yA1 VAL 204 HB 0.07 -0.12 0.15 -0.04 2.12 2.17 3f1yA1 VAL 204 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 3f1yA1 VAL 204 HG23 0.21 0.04 0.02 -0.04 0.95 1.18 3f1yA1 GLN 205 H 0.10 0.18 -0.09 -0.55 8.47 8.12 3f1yA1 GLN 205 HA 0.01 0.18 0.82 -0.75 4.36 4.62 3f1yA1 GLN 205 HB2 -0.24 0.26 0.20 -0.04 2.15 2.33 3f1yA1 GLN 205 HB3 -0.17 -0.16 0.08 -0.04 2.02 1.73 3f1yA1 GLN 205 HG2 -0.27 -0.04 -0.37 -0.04 2.40 1.68 3f1yA1 GLN 205 HG3 -1.30 -0.10 -0.05 -0.04 2.39 0.89 3f1yA1 GLN 205 HE21 0.05 -0.23 -0.02 -0.04 6.97 6.73 3f1yA1 GLN 205 HE22 -0.14 0.42 0.04 -0.04 7.69 7.97 3f1yA1 PRO 206 HA -0.06 0.15 0.30 -0.51 4.44 4.32 3f1yA1 PRO 206 HB2 0.31 -0.04 -0.12 -0.04 2.28 2.39 3f1yA1 PRO 206 HB3 0.22 0.15 0.03 -0.04 2.02 2.37 3f1yA1 PRO 206 HG2 0.10 -0.12 -0.05 -0.04 2.03 1.92 3f1yA1 PRO 206 HG3 0.25 0.24 -0.06 -0.04 2.03 2.42 3f1yA1 PRO 206 HD2 0.08 -0.06 0.03 -0.04 3.68 3.68 3f1yA1 PRO 206 HD3 0.15 0.44 -0.51 -0.04 3.65 3.69 3f1yA1 LEU 207 H 0.04 0.02 -0.41 -0.55 8.37 7.47 3f1yA1 LEU 207 HA -0.04 0.26 0.66 -0.75 4.35 4.48 3f1yA1 LEU 207 HB2 0.04 -0.09 -0.03 -0.04 1.64 1.51 3f1yA1 LEU 207 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.59 3f1yA1 LEU 207 HG -0.00 0.02 -0.13 -0.04 1.64 1.49 3f1yA1 LEU 207 HD13 0.05 -0.04 -0.14 -0.04 0.93 0.77 3f1yA1 LEU 207 HD23 -0.05 0.04 -0.21 -0.04 0.89 0.63 3f1yA1 ALA 208 H 0.06 0.56 -0.39 -0.55 8.40 8.08 3f1yA1 ALA 208 HA 0.19 -0.13 0.36 -0.75 4.34 4.00 3f1yA1 ALA 208 HB3 0.19 -0.00 0.12 -0.04 1.41 1.67 3f1yA1 GLY 209 H 0.16 -0.01 0.16 -0.55 8.43 8.20 3f1yA1 GLY 209 HA2 0.24 0.19 0.57 -0.51 4.01 4.50 3f1yA1 GLY 209 HA3 0.10 -0.10 0.26 -0.51 4.01 3.75 3f1yA1 GLU 210 H 0.20 -0.03 -0.09 -0.55 8.60 8.14 3f1yA1 GLU 210 HA 0.01 0.49 0.82 -0.75 4.29 4.85 3f1yA1 GLU 210 HB2 0.15 -0.15 0.19 -0.04 2.09 2.23 3f1yA1 GLU 210 HB3 0.06 0.14 0.03 -0.04 1.99 2.18 3f1yA1 GLU 210 HG2 0.03 0.12 0.11 -0.04 2.34 2.55 3f1yA1 GLU 210 HG3 0.06 0.07 0.17 -0.04 2.34 2.61 3f1yA1 PHE 211 H -0.25 0.48 0.32 -0.55 8.34 8.33 3f1yA1 PHE 211 HA -0.07 0.19 0.46 -0.75 4.62 4.44 3f1yA1 PHE 211 HB2 -0.55 0.06 0.07 -0.04 3.15 2.70 3f1yA1 PHE 211 HB3 -0.07 0.02 0.17 -0.04 3.06 3.14 3f1yA1 PHE 211 HD2 0.18 0.05 -0.46 -0.04 7.28 7.00 3f1yA1 PHE 211 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.24 3f1yA1 PHE 211 HZ -0.39 -0.07 -0.08 -0.04 7.32 6.74 3f1yA1 VAL 212 H -0.08 0.50 0.36 -0.55 8.24 8.47 3f1yA1 VAL 212 HA 0.14 0.35 1.18 -0.75 4.13 5.05 3f1yA1 VAL 212 HB -0.01 -0.07 -0.12 -0.04 2.12 1.88 3f1yA1 VAL 212 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 3f1yA1 VAL 212 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 3f1yA1 ALA 213 H 0.26 0.53 0.35 -0.55 8.40 8.99 3f1yA1 ALA 213 HA -0.01 0.29 0.53 -0.75 4.34 4.39 3f1yA1 ALA 213 HB3 -0.38 -0.01 0.12 -0.04 1.41 1.10 3f1yA1 ASP 214 H -0.06 0.30 0.25 -0.55 8.40 8.35 3f1yA1 ASP 214 HA -0.00 0.21 0.70 -0.75 4.63 4.78 3f1yA1 ASP 214 HB2 -0.01 -0.12 0.14 -0.04 2.71 2.68 3f1yA1 ASP 214 HB3 -0.01 0.12 0.18 -0.04 2.70 2.94 3f1yA1 ARG 215 H 0.03 0.88 0.41 -0.55 8.46 9.22 3f1yA1 ARG 215 HA 0.20 0.00 0.41 -0.75 4.34 4.20 3f1yA1 ARG 215 HB2 0.04 0.23 0.03 -0.04 1.90 2.16 3f1yA1 ARG 215 HB3 0.03 -0.03 0.06 -0.04 1.80 1.81 3f1yA1 ARG 215 HG2 0.09 -0.13 0.02 -0.04 1.67 1.61 3f1yA1 ARG 215 HG3 0.01 0.13 -0.12 -0.04 1.67 1.65 3f1yA1 ARG 215 HD2 0.02 -0.07 -0.21 -0.04 3.22 2.92 3f1yA1 ARG 215 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.08 3f1yA1 GLU 216 H 0.02 0.14 -0.12 -0.55 8.60 8.09 3f1yA1 GLU 216 HA 0.04 0.06 0.33 -0.75 4.29 3.97 3f1yA1 GLU 216 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 3f1yA1 GLU 216 HB3 0.01 0.06 -0.10 -0.04 1.99 1.92 3f1yA1 GLU 216 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 3f1yA1 GLU 216 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 3f1yA1 LEU 217 H -0.04 0.25 -0.44 -0.55 8.37 7.59 3f1yA1 LEU 217 HA -0.01 0.09 0.39 -0.75 4.35 4.06 3f1yA1 LEU 217 HB2 -0.08 -0.02 0.08 -0.04 1.64 1.57 3f1yA1 LEU 217 HB3 -0.29 0.12 0.13 -0.04 1.64 1.55 3f1yA1 LEU 217 HG -0.22 -0.02 -0.19 -0.04 1.64 1.18 3f1yA1 LEU 217 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.80 3f1yA1 LEU 217 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 3f1yA1 PHE 218 H -0.06 0.34 -0.07 -0.55 8.34 8.00 3f1yA1 PHE 218 HA 0.31 0.04 0.32 -0.75 4.62 4.54 3f1yA1 PHE 218 HB2 0.20 0.10 0.12 -0.04 3.15 3.53 3f1yA1 PHE 218 HB3 0.43 -0.03 -0.00 -0.04 3.06 3.41 3f1yA1 PHE 218 HD2 0.28 0.00 -0.04 -0.04 7.28 7.48 3f1yA1 PHE 218 HE2 0.38 0.07 -0.02 -0.04 7.38 7.78 3f1yA1 PHE 218 HZ 0.67 -0.02 -0.23 -0.04 7.32 7.70 3f1yA1 CYS 219 H 0.19 0.53 -0.23 -0.55 8.50 8.44 3f1yA1 CYS 219 HA 0.11 -0.02 0.43 -0.75 4.58 4.34 3f1yA1 CYS 219 HB2 0.06 0.09 0.00 -0.04 2.97 3.09 3f1yA1 CYS 219 HB3 0.04 -0.13 0.03 -0.04 2.97 2.87 3f1yA1 SER 220 H 0.16 0.50 -0.62 -0.55 8.46 7.95 3f1yA1 SER 220 HA 0.10 0.05 0.81 -0.75 4.49 4.70 3f1yA1 SER 220 HB2 0.05 -0.09 0.13 -0.04 3.95 4.00 3f1yA1 SER 220 HB3 0.06 0.04 0.01 -0.04 3.93 4.00 3f1yA1 ILE 221 H 0.26 0.34 -0.12 -0.55 8.25 8.19 3f1yA1 ILE 221 HA 0.10 0.21 1.01 -0.75 4.18 4.75 3f1yA1 ILE 221 HB 0.04 0.03 0.03 -0.04 1.89 1.94 3f1yA1 ILE 221 HG12 0.31 0.10 0.06 -0.04 1.49 1.92 3f1yA1 ILE 221 HG13 0.40 0.02 -0.09 -0.04 1.21 1.50 3f1yA1 ILE 221 HG23 0.03 0.00 -0.19 -0.04 0.93 0.73 3f1yA1 ILE 221 HD13 0.06 -0.04 -0.09 -0.04 0.88 0.78 3f1yA1 PRO 222 HA 0.14 0.15 0.30 -0.51 4.44 4.52 3f1yA1 PRO 222 HB2 -0.03 -0.08 -0.13 -0.04 2.28 2.00 3f1yA1 PRO 222 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 3f1yA1 PRO 222 HG2 -0.03 -0.04 -0.02 -0.04 2.03 1.90 3f1yA1 PRO 222 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 3f1yA1 PRO 222 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3f1yA1 PRO 222 HD3 0.04 0.17 0.18 -0.04 3.65 4.00 3f1yA1 PHE 223 H -0.02 0.40 0.11 -0.55 8.34 8.28 3f1yA1 PHE 223 HA -0.05 0.15 0.78 -0.75 4.62 4.74 3f1yA1 PHE 223 HB2 -0.30 -0.03 0.04 -0.04 3.15 2.82 3f1yA1 PHE 223 HB3 -0.06 0.01 -0.17 -0.04 3.06 2.80 3f1yA1 PHE 223 HD2 0.14 0.03 -0.36 -0.04 7.28 7.05 3f1yA1 PHE 223 HE2 0.07 0.08 -0.10 -0.04 7.38 7.38 3f1yA1 PHE 223 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.19 3f1yA1 LEU 224 H -0.09 0.15 0.01 -0.55 8.37 7.89 3f1yA1 LEU 224 HA -0.08 0.19 0.66 -0.75 4.35 4.37 3f1yA1 LEU 224 HB2 -0.08 -0.05 -0.21 -0.04 1.64 1.26 3f1yA1 LEU 224 HB3 -0.06 -0.13 -0.12 -0.04 1.64 1.29 3f1yA1 LEU 224 HG -0.09 0.06 -0.08 -0.04 1.64 1.49 3f1yA1 LEU 224 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.73 3f1yA1 LEU 224 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 3f1yA1 THR 225 H -0.05 0.52 0.23 -0.55 8.28 8.43 3f1yA1 THR 225 HA 0.03 0.10 0.16 -0.75 4.39 3.92 3f1yA1 THR 225 HB 0.09 0.04 0.02 -0.04 4.32 4.43 3f1yA1 THR 225 HG23 -0.13 0.04 -0.20 -0.04 1.22 0.89 3f1yA1 GLY 226 H 0.03 0.06 -0.06 -0.55 8.43 7.92 3f1yA1 GLY 226 HA2 0.08 0.18 0.66 -0.51 4.01 4.42 3f1yA1 GLY 226 HA3 0.08 0.04 0.42 -0.51 4.01 4.04 3f1yA1 TYR 227 H 0.14 0.22 0.17 -0.55 8.29 8.27 3f1yA1 TYR 227 HA -0.01 0.10 0.49 -0.75 4.56 4.39 3f1yA1 TYR 227 HB2 -0.03 0.01 0.16 -0.04 3.06 3.16 3f1yA1 TYR 227 HB3 -0.05 0.05 0.17 -0.04 2.98 3.11 3f1yA1 TYR 227 HD2 -0.04 0.03 -0.08 -0.04 7.15 7.02 3f1yA1 TYR 227 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.75 3f1yA1 ALA 228 H 0.05 0.05 -0.29 -0.55 8.40 7.66 3f1yA1 ALA 228 HA -0.02 0.07 0.14 -0.75 4.34 3.78 3f1yA1 ALA 228 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.29 3f1yA1 VAL 229 H -0.09 0.29 -0.90 -0.55 8.24 6.98 3f1yA1 VAL 229 HA -0.12 0.01 0.27 -0.75 4.13 3.53 3f1yA1 VAL 229 HB -0.02 0.12 -0.02 -0.04 2.12 2.15 3f1yA1 VAL 229 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 3f1yA1 VAL 229 HG23 -0.08 0.01 -0.06 -0.04 0.95 0.77 3f1yA1 GLU 230 H -0.21 0.19 -0.16 -0.55 8.60 7.87 3f1yA1 GLU 230 HA -0.21 0.14 0.39 -0.75 4.29 3.85 3f1yA1 GLU 230 HB2 -0.16 -0.08 0.00 -0.04 2.09 1.81 3f1yA1 GLU 230 HB3 -0.13 0.20 -0.02 -0.04 1.99 2.00 3f1yA1 GLU 230 HG2 -0.22 -0.11 0.06 -0.04 2.34 2.03 3f1yA1 GLU 230 HG3 -0.15 0.09 -0.03 -0.04 2.34 2.20 3f1yA1 THR 231 H -0.14 0.05 -0.23 -0.55 8.28 7.41 3f1yA1 THR 231 HA 0.04 0.09 0.40 -0.75 4.39 4.16 3f1yA1 THR 231 HB -0.06 0.09 0.11 -0.04 4.32 4.43 3f1yA1 THR 231 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 3f1yA1 GLY 232 H -0.14 0.44 -0.16 -0.55 8.43 8.02 3f1yA1 GLY 232 HA2 -0.16 0.05 0.34 -0.51 4.01 3.72 3f1yA1 GLY 232 HA3 -0.16 -0.00 0.24 -0.51 4.01 3.58 3f1yA1 ILE 233 H -0.27 0.45 -0.17 -0.55 8.25 7.71 3f1yA1 ILE 233 HA -0.29 0.08 0.48 -0.75 4.18 3.70 3f1yA1 ILE 233 HB -0.35 0.06 0.17 -0.04 1.89 1.73 3f1yA1 ILE 233 HG12 -0.58 0.05 0.00 -0.04 1.49 0.93 3f1yA1 ILE 233 HG13 -0.48 0.06 0.08 -0.04 1.21 0.83 3f1yA1 ILE 233 HG23 -0.24 0.00 -0.18 -0.04 0.93 0.47 3f1yA1 ILE 233 HD13 -0.37 -0.03 -0.09 -0.04 0.88 0.35 3f1yA1 MET 234 H -0.32 0.61 -0.08 -0.55 8.47 8.14 3f1yA1 MET 234 HA -0.57 0.03 0.39 -0.75 4.52 3.62 3f1yA1 MET 234 HB2 -0.27 0.04 0.16 -0.04 2.15 2.03 3f1yA1 MET 234 HB3 -0.52 -0.05 -0.01 -0.04 2.03 1.41 3f1yA1 MET 234 HG2 -0.30 0.14 0.11 -0.04 2.63 2.53 3f1yA1 MET 234 HG3 -0.22 0.00 0.05 -0.04 2.56 2.35 3f1yA1 MET 234 HE3 -1.15 -0.03 0.01 -0.04 2.10 0.89 3f1yA1 ILE 235 H -0.36 0.44 -0.16 -0.55 8.25 7.62 3f1yA1 ILE 235 HA -0.55 0.00 0.37 -0.75 4.18 3.25 3f1yA1 ILE 235 HB -0.33 0.07 0.12 -0.04 1.89 1.72 3f1yA1 ILE 235 HG12 -1.36 -0.02 -0.00 -0.04 1.49 0.06 3f1yA1 ILE 235 HG13 -0.52 0.03 0.05 -0.04 1.21 0.73 3f1yA1 ILE 235 HG23 -0.41 -0.01 -0.16 -0.04 0.93 0.31 3f1yA1 ILE 235 HD13 -0.23 -0.03 -0.10 -0.04 0.88 0.48 3f1yA1 ASP 236 H -0.27 0.56 -0.12 -0.55 8.40 8.03 3f1yA1 ASP 236 HA -0.15 0.02 0.40 -0.75 4.63 4.14 3f1yA1 ASP 236 HB2 -0.17 0.06 0.10 -0.04 2.71 2.66 3f1yA1 ASP 236 HB3 -0.10 -0.01 0.01 -0.04 2.70 2.56 3f1yA1 VAL 237 H -0.33 0.81 -0.06 -0.55 8.24 8.12 3f1yA1 VAL 237 HA -0.21 0.04 0.60 -0.75 4.13 3.81 3f1yA1 VAL 237 HB -0.70 0.13 0.11 -0.04 2.12 1.62 3f1yA1 VAL 237 HG13 -0.68 -0.02 -0.18 -0.04 0.97 0.05 3f1yA1 VAL 237 HG23 -0.38 -0.01 -0.03 -0.04 0.95 0.49 3f1yA1 LEU 238 H -0.34 0.56 -0.18 -0.55 8.37 7.86 3f1yA1 LEU 238 HA -0.18 -0.01 0.26 -0.75 4.35 3.66 3f1yA1 LEU 238 HB2 -0.28 0.01 0.05 -0.04 1.64 1.38 3f1yA1 LEU 238 HB3 -0.27 0.18 0.17 -0.04 1.64 1.68 3f1yA1 LEU 238 HG -0.11 0.04 -0.28 -0.04 1.64 1.26 3f1yA1 LEU 238 HD13 -0.14 -0.03 -0.07 -0.04 0.93 0.65 3f1yA1 LEU 238 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 3f1yA1 LYS 239 H -0.16 0.48 -0.15 -0.55 8.42 8.05 3f1yA1 LYS 239 HA -0.06 -0.02 0.32 -0.75 4.32 3.81 3f1yA1 LYS 239 HB2 -0.08 0.09 0.11 -0.04 1.87 1.95 3f1yA1 LYS 239 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 3f1yA1 LYS 239 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.40 3f1yA1 LYS 239 HG3 -0.07 0.00 0.07 -0.04 1.46 1.42 3f1yA1 LYS 239 HD2 -0.12 0.05 -0.16 -0.04 1.69 1.42 3f1yA1 LYS 239 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 3f1yA1 LYS 239 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 3f1yA1 LYS 239 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.81 3f1yA1 LYS 240 H -0.10 0.30 -0.44 -0.55 8.42 7.62 3f1yA1 LYS 240 HA -0.04 0.06 0.54 -0.75 4.32 4.12 3f1yA1 LYS 240 HB2 -0.05 -0.00 0.09 -0.04 1.87 1.87 3f1yA1 LYS 240 HB3 -0.08 0.01 0.20 -0.04 1.79 1.88 3f1yA1 LYS 240 HG2 -0.03 -0.06 -0.08 -0.04 1.46 1.24 3f1yA1 LYS 240 HG3 -0.03 0.01 -0.27 -0.04 1.46 1.14 3f1yA1 LYS 240 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3f1yA1 LYS 240 HD3 -0.01 0.00 0.02 -0.04 1.68 1.64 3f1yA1 LYS 240 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 3f1yA1 LYS 240 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 3f1yA1 VAL 241 H -0.08 0.67 0.10 -0.55 8.24 8.38 3f1yA1 VAL 241 HA -0.01 0.15 0.78 -0.75 4.13 4.29 3f1yA1 VAL 241 HB 0.01 -0.02 0.10 -0.04 2.12 2.17 3f1yA1 VAL 241 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 3f1yA1 VAL 241 HG23 -0.03 0.11 -0.14 -0.04 0.95 0.85 3f1yA1 GLY 242 H -0.06 0.41 -0.01 -0.55 8.43 8.23 3f1yA1 GLY 242 HA2 -0.04 0.06 0.39 -0.51 4.01 3.92 3f1yA1 GLY 242 HA3 -0.00 0.12 0.67 -0.51 4.01 4.28 3f1yA1 LEU 243 H -0.05 0.15 0.15 -0.55 8.37 8.07 3f1yA1 LEU 243 HA -0.12 0.07 0.36 -0.75 4.35 3.91 3f1yA1 LEU 243 HB2 -0.18 -0.02 0.12 -0.04 1.64 1.52 3f1yA1 LEU 243 HB3 -0.08 -0.01 0.12 -0.04 1.64 1.62 3f1yA1 LEU 243 HG -0.62 0.04 -0.18 -0.04 1.64 0.84 3f1yA1 LEU 243 HD13 -1.04 -0.00 0.03 -0.04 0.93 -0.13 3f1yA1 LEU 243 HD23 -0.32 -0.03 0.00 -0.04 0.89 0.50 3f1yA1 GLY 244 H 0.07 0.06 -0.13 -0.55 8.43 7.88 3f1yA1 GLY 244 HA2 0.29 0.03 0.35 -0.51 4.01 4.17 3f1yA1 GLY 244 HA3 0.13 0.02 0.26 -0.51 4.01 3.91 3f1yA1 ALA 245 H 0.11 0.33 -0.59 -0.55 8.40 7.71 3f1yA1 ALA 245 HA 0.13 0.24 0.66 -0.75 4.34 4.62 3f1yA1 ALA 245 HB3 0.07 -0.03 0.11 -0.04 1.41 1.52 3f1yA1 MET 246 H 0.28 0.48 -0.18 -0.55 8.47 8.50 3f1yA1 MET 246 HA 0.40 0.15 0.97 -0.75 4.52 5.28 3f1yA1 MET 246 HB2 0.30 0.10 0.12 -0.04 2.15 2.64 3f1yA1 MET 246 HB3 0.62 -0.07 0.03 -0.04 2.03 2.58 3f1yA1 MET 246 HG2 0.08 -0.04 -0.13 -0.04 2.63 2.50 3f1yA1 MET 246 HG3 0.07 0.16 -0.15 -0.04 2.56 2.60 3f1yA1 MET 246 HE3 -0.34 -0.00 -0.05 -0.04 2.10 1.67 3f1yA1 ALA 247 H 0.48 0.40 0.38 -0.55 8.40 9.12 3f1yA1 ALA 247 HA 0.24 0.24 0.77 -0.75 4.34 4.83 3f1yA1 ALA 247 HB3 0.25 0.01 -0.01 -0.04 1.41 1.62 3f1yA1 GLN 248 H 0.02 0.71 0.42 -0.55 8.47 9.07 3f1yA1 GLN 248 HA 0.25 0.22 0.78 -0.75 4.36 4.86 3f1yA1 GLN 248 HB2 0.23 -0.05 -0.06 -0.04 2.15 2.23 3f1yA1 GLN 248 HB3 0.34 0.02 -0.14 -0.04 2.02 2.21 3f1yA1 GLN 248 HG2 -0.32 0.16 0.10 -0.04 2.40 2.30 3f1yA1 GLN 248 HG3 -0.10 -0.10 -0.17 -0.04 2.39 1.98 3f1yA1 GLN 248 HE21 0.05 0.38 0.11 -0.04 6.97 7.48 3f1yA1 GLN 248 HE22 -0.73 0.04 -0.03 -0.04 7.69 6.94 3f1yA1 VAL 249 H 0.14 0.50 0.23 -0.55 8.24 8.56 3f1yA1 VAL 249 HA 0.18 0.21 1.03 -0.75 4.13 4.80 3f1yA1 VAL 249 HB 0.11 -0.10 -0.18 -0.04 2.12 1.92 3f1yA1 VAL 249 HG13 0.25 0.02 -0.52 -0.04 0.97 0.68 3f1yA1 VAL 249 HG23 0.13 0.07 -0.30 -0.04 0.95 0.80 3f1yA1 ASP 250 H 0.10 0.87 0.32 -0.55 8.40 9.14 3f1yA1 ASP 250 HA 0.09 0.04 0.51 -0.75 4.63 4.52 3f1yA1 ASP 250 HB2 0.04 0.14 0.17 -0.04 2.71 3.02 3f1yA1 ASP 250 HB3 0.09 -0.12 0.33 -0.04 2.70 2.96 3f1yA1 LEU 251 H 0.13 0.66 0.42 -0.55 8.37 9.03 3f1yA1 LEU 251 HA -0.01 0.10 0.80 -0.75 4.35 4.49 3f1yA1 LEU 251 HB2 0.05 0.02 0.02 -0.04 1.64 1.68 3f1yA1 LEU 251 HB3 -0.21 -0.10 0.03 -0.04 1.64 1.32 3f1yA1 LEU 251 HG 0.09 0.21 0.07 -0.04 1.64 1.97 3f1yA1 LEU 251 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3f1yA1 LEU 251 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.57 3f1yA1 GLY 252 H 0.14 0.06 -0.07 -0.55 8.43 8.01 3f1yA1 GLY 252 HA2 0.12 0.04 0.29 -0.51 4.01 3.95 3f1yA1 GLY 252 HA3 0.06 0.11 0.69 -0.51 4.01 4.36 3f1yA1 GLU 253 H -0.01 0.15 0.21 -0.55 8.60 8.40 3f1yA1 GLU 253 HA 0.04 0.37 0.92 -0.75 4.29 4.86 3f1yA1 GLU 253 HB2 -0.01 -0.04 0.10 -0.04 2.09 2.11 3f1yA1 GLU 253 HB3 -0.02 -0.06 -0.12 -0.04 1.99 1.76 3f1yA1 GLU 253 HG2 0.02 0.11 -0.31 -0.04 2.34 2.13 3f1yA1 GLU 253 HG3 0.03 -0.04 -0.17 -0.04 2.34 2.12 3f1yA1 ARG 254 H -0.01 0.74 0.19 -0.55 8.46 8.82 3f1yA1 ARG 254 HA -0.16 0.09 0.64 -0.75 4.34 4.16 3f1yA1 ARG 254 HB2 -0.48 0.01 -0.33 -0.04 1.90 1.05 3f1yA1 ARG 254 HB3 -0.43 -0.08 -0.17 -0.04 1.80 1.09 3f1yA1 ARG 254 HG2 -0.33 0.00 -0.10 -0.04 1.67 1.21 3f1yA1 ARG 254 HG3 -0.31 0.10 0.06 -0.04 1.67 1.48 3f1yA1 ARG 254 HD2 -0.59 0.07 -0.11 -0.04 3.22 2.55 3f1yA1 ARG 254 HD3 -1.99 -0.04 -0.16 -0.04 3.22 0.99 3f1yA1 GLN 255 H -0.09 0.15 0.08 -0.55 8.47 8.07 3f1yA1 GLN 255 HA -0.04 0.01 0.61 -0.75 4.36 4.18 3f1yA1 ASN 256 H -0.04 0.07 0.25 -0.55 8.53 8.27 3f1yA1 ARG 257 H -0.06 0.02 0.14 -0.55 8.46 8.00 3f1yA1 ARG 257 HA -0.42 0.17 0.62 -0.75 4.34 3.95 3f1yA1 ARG 257 HB2 -0.06 -0.04 0.11 -0.04 1.90 1.87 3f1yA1 ARG 257 HB3 -0.04 -0.00 -0.01 -0.04 1.80 1.71 3f1yA1 ARG 257 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 3f1yA1 ARG 257 HG3 0.03 0.08 0.14 -0.04 1.67 1.87 3f1yA1 ARG 257 HD2 -0.27 -0.02 0.09 -0.04 3.22 2.98 3f1yA1 ARG 257 HD3 -0.23 0.04 -0.02 -0.04 3.22 2.96 3f1yA1 HIS 258 H -0.72 0.16 0.19 -0.55 8.41 7.50 3f1yA1 HIS 258 HA -0.04 0.13 0.79 -0.75 4.63 4.75 3f1yA1 HIS 258 HB2 -0.09 0.00 -0.03 -0.04 3.26 3.11 3f1yA1 HIS 258 HB3 -0.05 0.05 0.09 -0.04 3.20 3.25 3f1yA1 HIS 258 HD2 -0.02 0.04 0.01 -0.04 6.97 6.96 3f1yA1 HIS 258 HE1 -0.01 0.01 0.06 -0.04 7.75 7.77 3f1yA1 GLN 259 H -0.02 0.32 0.20 -0.55 8.47 8.42 3f1yA1 GLN 259 HA -0.08 0.13 0.51 -0.75 4.36 4.17 3f1yA1 GLN 259 HB2 -0.00 -0.03 -0.24 -0.04 2.15 1.84 3f1yA1 GLN 259 HB3 -0.01 -0.01 -0.12 -0.04 2.02 1.83 3f1yA1 GLN 259 HG2 0.01 -0.05 0.06 -0.04 2.40 2.38 3f1yA1 GLN 259 HG3 0.03 0.29 0.14 -0.04 2.39 2.81 3f1yA1 GLN 259 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 3f1yA1 GLN 259 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3f1yA1 HIS 260 H 0.04 0.17 0.14 -0.55 8.41 8.21 3f1yA1 HIS 260 HA 0.01 0.19 0.79 -0.75 4.63 4.87 3f1yA1 HIS 260 HB2 -0.01 -0.04 0.18 -0.04 3.26 3.36 3f1yA1 HIS 260 HB3 0.01 0.01 0.10 -0.04 3.20 3.27 3f1yA1 HIS 260 HD2 -0.00 0.00 0.04 -0.04 6.97 6.97 3f1yA1 HIS 260 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 3f1yA1 LEU 261 H 0.07 0.28 0.22 -0.55 8.37 8.39 3f1yA1 LEU 261 HA 0.02 0.03 0.35 -0.75 4.35 3.99 3f1yA1 LEU 261 HB2 0.04 0.06 0.18 -0.04 1.64 1.88 3f1yA1 LEU 261 HB3 0.07 0.02 0.12 -0.04 1.64 1.81 3f1yA1 LEU 261 HG 0.06 0.02 -0.07 -0.04 1.64 1.60 3f1yA1 LEU 261 HD13 0.02 -0.01 0.03 -0.04 0.93 0.94 3f1yA1 LEU 261 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 3f1yA1 ARG 262 H 0.08 0.10 -0.20 -0.55 8.46 7.89 3f1yA1 ARG 262 HA 0.03 0.12 0.45 -0.75 4.34 4.18 3f1yA1 ARG 262 HB2 0.15 0.10 0.08 -0.04 1.90 2.19 3f1yA1 ARG 262 HB3 0.08 -0.05 0.09 -0.04 1.80 1.87 3f1yA1 ARG 262 HG2 -0.01 -0.06 -0.19 -0.04 1.67 1.37 3f1yA1 ARG 262 HG3 -0.00 0.04 -0.19 -0.04 1.67 1.48 3f1yA1 ARG 262 HD2 0.00 0.01 -0.04 -0.04 3.22 3.16 3f1yA1 ARG 262 HD3 0.08 0.06 -0.03 -0.04 3.22 3.29 3f1yA1 ASP 263 H 0.00 0.37 -0.20 -0.55 8.40 8.02 3f1yA1 ASP 263 HA -0.21 0.13 0.64 -0.75 4.63 4.44 3f1yA1 ASP 263 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 3f1yA1 ASP 263 HB3 -0.09 -0.00 0.08 -0.04 2.70 2.65 3f1yA1 LEU 264 H -0.06 0.39 -0.06 -0.55 8.37 8.09 3f1yA1 LEU 264 HA -0.19 0.00 0.53 -0.75 4.35 3.94 3f1yA1 LEU 264 HB2 -0.04 0.19 0.08 -0.04 1.64 1.83 3f1yA1 LEU 264 HB3 -0.08 -0.08 0.02 -0.04 1.64 1.47 3f1yA1 LEU 264 HG -0.03 0.10 -0.21 -0.04 1.64 1.45 3f1yA1 LEU 264 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3f1yA1 LEU 264 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.68 3f1yA1 SER 265 H -0.13 0.37 -0.43 -0.55 8.46 7.72 3f1yA1 SER 265 HA -0.04 0.04 0.21 -0.75 4.49 3.94 3f1yA1 SER 265 HB2 -0.02 0.05 0.11 -0.04 3.95 4.06 3f1yA1 SER 265 HB3 -0.24 0.13 0.11 -0.04 3.93 3.89 3f1yA1 ARG 266 H -0.30 0.24 -0.24 -0.55 8.46 7.61 3f1yA1 ARG 266 HA -0.66 0.12 0.42 -0.75 4.34 3.46 3f1yA1 ARG 266 HB2 -0.30 -0.00 -0.06 -0.04 1.90 1.49 3f1yA1 ARG 266 HB3 -0.37 0.04 0.07 -0.04 1.80 1.49 3f1yA1 ARG 266 HG2 -0.69 0.05 0.02 -0.04 1.67 1.01 3f1yA1 ARG 266 HG3 -0.40 -0.06 0.14 -0.04 1.67 1.31 3f1yA1 ARG 266 HD2 -0.36 -0.08 0.16 -0.04 3.22 2.90 3f1yA1 ARG 266 HD3 -0.31 0.02 0.08 -0.04 3.22 2.97 3f1yA1 MET 267 H -0.31 0.30 -0.29 -0.55 8.47 7.63 3f1yA1 MET 267 HA -0.39 -0.02 0.62 -0.75 4.52 3.98 3f1yA1 MET 267 HB2 -0.49 0.13 0.23 -0.04 2.15 1.98 3f1yA1 MET 267 HB3 -1.27 -0.05 -0.00 -0.04 2.03 0.66 3f1yA1 MET 267 HG2 -1.73 -0.05 0.07 -0.04 2.63 0.87 3f1yA1 MET 267 HG3 -0.46 -0.01 0.05 -0.04 2.56 2.10 3f1yA1 MET 267 HE3 -0.24 -0.01 -0.01 -0.04 2.10 1.80 3f1yA1 SER 268 H -0.20 0.68 -0.09 -0.55 8.46 8.31 3f1yA1 SER 268 HA -0.06 -0.04 0.39 -0.75 4.49 4.03 3f1yA1 SER 268 HB2 -0.04 0.18 0.16 -0.04 3.95 4.21 3f1yA1 SER 268 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 3f1yA1 TYR 269 H -0.14 0.43 -0.20 -0.55 8.29 7.83 3f1yA1 TYR 269 HA -0.10 0.05 0.30 -0.75 4.56 4.05 3f1yA1 TYR 269 HB2 -0.83 0.05 0.11 -0.04 3.06 2.35 3f1yA1 TYR 269 HB3 -0.56 0.10 0.15 -0.04 2.98 2.64 3f1yA1 TYR 269 HD2 -0.05 -0.02 0.00 -0.04 7.15 7.04 3f1yA1 TYR 269 HE2 0.07 0.10 -0.00 -0.04 6.85 6.98 3f1yA1 ALA 270 H -0.11 0.34 -0.36 -0.55 8.40 7.72 3f1yA1 ALA 270 HA -0.20 0.06 0.38 -0.75 4.34 3.83 3f1yA1 ALA 270 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 3f1yA1 VAL 271 H -0.01 0.48 -0.16 -0.55 8.24 7.99 3f1yA1 VAL 271 HA -0.02 -0.04 0.44 -0.75 4.13 3.76 3f1yA1 VAL 271 HB -0.03 0.17 0.13 -0.04 2.12 2.35 3f1yA1 VAL 271 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 3f1yA1 VAL 271 HG23 0.13 0.04 -0.02 -0.04 0.95 1.06 3f1yA1 VAL 272 H -0.08 0.60 -0.13 -0.55 8.24 8.08 3f1yA1 VAL 272 HA -0.04 0.03 0.37 -0.75 4.13 3.74 3f1yA1 VAL 272 HB -0.10 0.13 0.17 -0.04 2.12 2.27 3f1yA1 VAL 272 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 3f1yA1 VAL 272 HG23 0.04 0.03 0.01 -0.04 0.95 1.00 3f1yA1 ARG 273 H -0.32 0.63 -0.08 -0.55 8.46 8.14 3f1yA1 ARG 273 HA -0.20 0.01 0.37 -0.75 4.34 3.76 3f1yA1 ARG 273 HB2 -0.30 0.01 0.17 -0.04 1.90 1.74 3f1yA1 ARG 273 HB3 -0.20 -0.06 -0.01 -0.04 1.80 1.49 3f1yA1 ARG 273 HG2 -0.55 -0.04 0.04 -0.04 1.67 1.08 3f1yA1 ARG 273 HG3 -1.33 0.14 0.00 -0.04 1.67 0.44 3f1yA1 ARG 273 HD2 -0.20 0.19 -0.03 -0.04 3.22 3.13 3f1yA1 ARG 273 HD3 -0.23 -0.05 -0.05 -0.04 3.22 2.85 3f1yA1 ALA 274 H -0.11 0.59 -0.20 -0.55 8.40 8.14 3f1yA1 ALA 274 HA -0.07 0.01 0.43 -0.75 4.34 3.95 3f1yA1 ALA 274 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.37 3f1yA1 VAL 275 H -0.04 0.52 -0.09 -0.55 8.24 8.08 3f1yA1 VAL 275 HA 0.07 0.03 0.40 -0.75 4.13 3.88 3f1yA1 VAL 275 HB -0.03 0.10 0.17 -0.04 2.12 2.31 3f1yA1 VAL 275 HG13 -0.08 -0.00 -0.11 -0.04 0.97 0.73 3f1yA1 VAL 275 HG23 0.16 0.02 -0.01 -0.04 0.95 1.07 3f1yA1 ALA 276 H -0.09 0.69 -0.08 -0.55 8.40 8.38 3f1yA1 ALA 276 HA -0.14 -0.00 0.22 -0.75 4.34 3.66 3f1yA1 ALA 276 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 3f1yA1 ARG 277 H -0.06 0.56 -0.20 -0.55 8.46 8.21 3f1yA1 ARG 277 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 3f1yA1 ARG 277 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 3f1yA1 ARG 277 HB3 -0.05 0.08 0.14 -0.04 1.80 1.93 3f1yA1 ARG 277 HG2 -0.04 0.00 -0.12 -0.04 1.67 1.47 3f1yA1 ARG 277 HG3 -0.02 -0.03 -0.07 -0.04 1.67 1.51 3f1yA1 ARG 277 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3f1yA1 ARG 277 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.13 3f1yA1 ARG 278 H -0.03 0.61 -0.03 -0.55 8.46 8.46 3f1yA1 ARG 278 HA -0.01 0.01 0.61 -0.75 4.34 4.20 3f1yA1 ARG 278 HB2 0.05 0.08 0.16 -0.04 1.90 2.16 3f1yA1 ARG 278 HB3 0.05 -0.02 0.05 -0.04 1.80 1.84 3f1yA1 ARG 278 HG2 -0.06 0.06 0.08 -0.04 1.67 1.71 3f1yA1 ARG 278 HG3 -0.11 -0.05 0.00 -0.04 1.67 1.47 3f1yA1 ARG 278 HD2 -0.05 0.03 0.01 -0.04 3.22 3.16 3f1yA1 ARG 278 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.08 3f1yA1 LEU 279 H -0.03 0.71 -0.13 -0.55 8.37 8.38 3f1yA1 LEU 279 HA -0.03 0.03 0.36 -0.75 4.35 3.96 3f1yA1 LEU 279 HB2 -0.14 0.11 0.10 -0.04 1.64 1.67 3f1yA1 LEU 279 HB3 -0.13 -0.11 -0.05 -0.04 1.64 1.31 3f1yA1 LEU 279 HG -0.20 0.13 -0.04 -0.04 1.64 1.49 3f1yA1 LEU 279 HD13 -0.98 -0.02 -0.12 -0.04 0.93 -0.24 3f1yA1 LEU 279 HD23 -0.21 -0.00 -0.02 -0.04 0.89 0.61 3f1yA1 ARG 280 H -0.03 0.57 -0.13 -0.55 8.46 8.32 3f1yA1 ARG 280 HA -0.01 0.22 0.57 -0.75 4.34 4.36 3f1yA1 ARG 280 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 3f1yA1 ARG 280 HB3 -0.01 0.07 0.16 -0.04 1.80 1.98 3f1yA1 ARG 280 HG2 0.00 0.00 -0.07 -0.04 1.67 1.56 3f1yA1 ARG 280 HG3 -0.00 0.14 0.11 -0.04 1.67 1.88 3f1yA1 ARG 280 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 3f1yA1 ARG 280 HD3 0.02 -0.11 -0.07 -0.04 3.22 3.01 3f1yA1 GLN 281 H -0.01 0.46 -0.09 -0.55 8.47 8.28 3f1yA1 GLN 281 HA -0.00 0.01 0.46 -0.75 4.36 4.07 3f1yA1 GLN 281 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.15 3f1yA1 GLN 281 HB3 -0.00 0.08 0.19 -0.04 2.02 2.24 3f1yA1 GLN 281 HG2 -0.00 0.04 -0.18 -0.04 2.40 2.22 3f1yA1 GLN 281 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.36 3f1yA1 GLN 281 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 3f1yA1 GLN 281 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 3f1yA1 GLU 282 H 0.01 0.46 -0.14 -0.55 8.60 8.38 3f1yA1 GLU 282 HA 0.01 0.07 0.51 -0.75 4.29 4.11 3f1yA1 GLU 282 HB2 0.00 -0.03 0.14 -0.04 2.09 2.17 3f1yA1 GLU 282 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 3f1yA1 GLU 282 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 3f1yA1 GLU 282 HG3 0.03 0.02 0.06 -0.04 2.34 2.42 3f1yA1 GLY 283 H -0.00 0.29 -0.39 -0.55 8.43 7.78 3f1yA1 GLY 283 HA2 -0.00 0.07 0.28 -0.51 4.01 3.84 3f1yA1 GLY 283 HA3 -0.00 0.10 0.64 -0.51 4.01 4.24 3f1yA1 ARG 284 H -0.01 0.19 -0.14 -0.55 8.46 7.95 3f1yA1 ARG 284 HA 0.00 0.09 0.58 -0.75 4.34 4.26 3f1yA1 ARG 284 HB2 -0.03 0.00 0.12 -0.04 1.90 1.96 3f1yA1 ARG 284 HB3 0.02 -0.04 0.01 -0.04 1.80 1.74 3f1yA1 ARG 284 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.62 3f1yA1 ARG 284 HG3 -0.01 0.04 -0.06 -0.04 1.67 1.59 3f1yA1 ARG 284 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 3f1yA1 ARG 284 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.17 3f1yA1 LEU 285 H -0.02 0.34 -0.26 -0.55 8.37 7.89 3f1yA1 LEU 285 HA -0.00 0.15 0.75 -0.75 4.35 4.49 3f1yA1 LEU 285 HB2 -0.07 -0.05 -0.12 -0.04 1.64 1.37 3f1yA1 LEU 285 HB3 -0.03 -0.03 -0.12 -0.04 1.64 1.42 3f1yA1 LEU 285 HG 0.00 -0.04 -0.19 -0.04 1.64 1.37 3f1yA1 LEU 285 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 3f1yA1 LEU 285 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 3f1yA1 GLN 286 H 0.00 0.25 0.03 -0.55 8.47 8.20 3f1yA1 GLN 286 HA -0.00 0.18 0.67 -0.75 4.36 4.46 3f1yA1 GLN 286 HB2 -0.01 -0.09 0.12 -0.04 2.15 2.13 3f1yA1 GLN 286 HB3 -0.00 0.17 -0.16 -0.04 2.02 1.98 3f1yA1 GLN 286 HG2 -0.00 0.02 -0.07 -0.04 2.40 2.31 3f1yA1 GLN 286 HG3 -0.01 -0.01 -0.27 -0.04 2.39 2.06 3f1yA1 GLN 286 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 3f1yA1 GLN 286 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 3f1yA1 GLN 287 H -0.02 0.15 0.09 -0.55 8.47 8.14 3f1yA1 GLN 287 HA -0.04 -0.04 0.31 -0.75 4.36 3.83 3f1yA1 GLN 287 HB2 -0.05 0.12 0.15 -0.04 2.15 2.33 3f1yA1 GLN 287 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 3f1yA1 GLN 287 HG2 -0.01 -0.06 -0.25 -0.04 2.40 2.04 3f1yA1 GLN 287 HG3 -0.01 0.24 -0.23 -0.04 2.39 2.35 3f1yA1 GLN 287 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 3f1yA1 GLN 287 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.61 3f1yA1 LEU 288 H -0.01 0.02 -0.37 -0.55 8.37 7.46 3f1yA1 LEU 288 HA 0.03 0.11 0.30 -0.75 4.35 4.04 3f1yA1 LEU 288 HB2 0.06 0.03 -0.03 -0.04 1.64 1.66 3f1yA1 LEU 288 HB3 0.08 -0.09 0.00 -0.04 1.64 1.60 3f1yA1 LEU 288 HG 0.39 -0.02 -0.30 -0.04 1.64 1.67 3f1yA1 LEU 288 HD13 0.10 0.02 0.03 -0.04 0.93 1.03 3f1yA1 LEU 288 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 3f1yA1 ARG 289 H -0.27 -0.01 -0.24 -0.55 8.46 7.39 3f1yA1 ARG 289 HA -0.26 0.04 0.61 -0.75 4.34 3.98 3f1yA1 ARG 289 HB2 -1.77 -0.06 0.01 -0.04 1.90 0.04 3f1yA1 ARG 289 HB3 -0.48 -0.05 0.00 -0.04 1.80 1.23 3f1yA1 ARG 289 HG2 -0.21 0.17 -0.31 -0.04 1.67 1.27 3f1yA1 ARG 289 HG3 -0.48 -0.04 -0.08 -0.04 1.67 1.04 3f1yA1 ARG 289 HD2 -0.20 -0.07 -0.19 -0.04 3.22 2.72 3f1yA1 ARG 289 HD3 -0.11 0.18 -0.15 -0.04 3.22 3.10 3f1yA1 GLU 290 H -0.02 0.07 0.15 -0.55 8.60 8.25 3f1yA1 GLU 290 HA -0.03 0.22 0.47 -0.75 4.29 4.19 3f1yA1 GLU 290 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.10 3f1yA1 GLU 290 HB3 -0.02 0.02 -0.09 -0.04 1.99 1.86 3f1yA1 GLU 290 HG2 -0.01 0.08 0.05 -0.04 2.34 2.43 3f1yA1 GLU 290 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 3f1yA1 PRO 291 HA -0.04 0.02 0.49 -0.51 4.44 4.40 3f1yA1 PRO 291 HB2 -0.02 -0.01 0.12 -0.04 2.28 2.33 3f1yA1 PRO 291 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.04 3f1yA1 PRO 291 HG2 -0.02 0.01 0.11 -0.04 2.03 2.08 3f1yA1 PRO 291 HG3 -0.04 0.05 0.11 -0.04 2.03 2.12 3f1yA1 PRO 291 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 3f1yA1 PRO 291 HD3 -0.04 0.40 0.30 -0.04 3.65 4.26 3f1yA1 GLY 292 H -0.02 0.20 0.03 -0.55 8.43 8.09 3f1yA1 GLY 292 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 3f1yA1 GLY 292 HA3 -0.01 0.17 0.77 -0.51 4.01 4.43 3f1yA1 LEU 293 H -0.02 0.28 -0.35 -0.55 8.37 7.73 3f1yA1 LEU 293 HA -0.01 0.01 0.48 -0.75 4.35 4.08 3f1yA1 LEU 293 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.67 3f1yA1 LEU 293 HB3 0.01 0.06 0.12 -0.04 1.64 1.79 3f1yA1 LEU 293 HG 0.04 -0.04 0.02 -0.04 1.64 1.62 3f1yA1 LEU 293 HD13 0.24 0.05 -0.18 -0.04 0.93 1.00 3f1yA1 LEU 293 HD23 -0.10 0.00 0.02 -0.04 0.89 0.77 3f1yA1 PRO 294 HA 0.08 0.05 0.47 -0.51 4.44 4.53 3f1yA1 PRO 294 HB2 0.34 -0.11 0.02 -0.04 2.28 2.49 3f1yA1 PRO 294 HB3 0.13 -0.01 0.12 -0.04 2.02 2.22 3f1yA1 PRO 294 HG2 0.24 0.01 0.10 -0.04 2.03 2.33 3f1yA1 PRO 294 HG3 0.10 0.08 0.14 -0.04 2.03 2.31 3f1yA1 PRO 294 HD2 0.06 0.02 0.26 -0.04 3.68 3.98 3f1yA1 PRO 294 HD3 0.04 0.54 0.39 -0.04 3.65 4.58 3f1yA1 GLU 295 H 0.07 0.14 0.18 -0.55 8.60 8.44 3f1yA1 GLU 295 HA 0.11 0.15 0.41 -0.75 4.29 4.21 3f1yA1 GLU 295 HB2 0.05 0.05 0.13 -0.04 2.09 2.28 3f1yA1 GLU 295 HB3 0.04 -0.05 0.17 -0.04 1.99 2.11 3f1yA1 GLU 295 HG2 0.04 -0.02 -0.03 -0.04 2.34 2.29 3f1yA1 GLU 295 HG3 0.06 0.03 -0.34 -0.04 2.34 2.04 3f1yA1 SER 296 H 0.05 0.03 -0.20 -0.55 8.46 7.80 3f1yA1 SER 296 HA -0.02 0.10 0.21 -0.75 4.49 4.02 3f1yA1 SER 296 HB2 -0.19 0.04 -0.01 -0.04 3.95 3.76 3f1yA1 SER 296 HB3 -0.06 -0.00 0.05 -0.04 3.93 3.88 3f1yA1 PHE 297 H 0.23 0.23 -0.52 -0.55 8.34 7.73 3f1yA1 PHE 297 HA 0.03 0.11 0.68 -0.75 4.62 4.69 3f1yA1 PHE 297 HB2 0.07 0.14 0.00 -0.04 3.15 3.32 3f1yA1 PHE 297 HB3 0.07 -0.02 0.03 -0.04 3.06 3.10 3f1yA1 PHE 297 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 3f1yA1 PHE 297 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 3f1yA1 PHE 297 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 3f1yA1 PHE 298 H 0.25 0.60 -0.26 -0.55 8.34 8.38 3f1yA1 PHE 298 HA 0.09 0.10 0.74 -0.75 4.62 4.80 3f1yA1 PHE 298 HB2 0.08 0.04 -0.03 -0.04 3.15 3.20 3f1yA1 PHE 298 HB3 0.06 0.02 0.18 -0.04 3.06 3.27 3f1yA1 PHE 298 HD2 0.05 0.02 -0.09 -0.04 7.28 7.23 3f1yA1 PHE 298 HE2 0.04 0.04 -0.13 -0.04 7.38 7.29 3f1yA1 PHE 298 HZ 0.04 -0.01 -0.11 -0.04 7.32 7.19 3f1yA1 GLN 299 H -0.26 0.30 0.03 -0.55 8.47 7.98 3f1yA1 GLN 299 HA -0.12 0.06 0.54 -0.75 4.36 4.09 3f1yA1 GLN 299 HB2 -0.04 0.09 -0.07 -0.04 2.15 2.09 3f1yA1 GLN 299 HB3 -0.03 -0.17 0.05 -0.04 2.02 1.83 3f1yA1 GLN 299 HG2 0.02 0.43 0.04 -0.04 2.40 2.85 3f1yA1 GLN 299 HG3 -0.00 -0.00 -0.09 -0.04 2.39 2.25 3f1yA1 GLN 299 HE21 0.03 -0.04 -0.00 -0.04 6.97 6.91 3f1yA1 GLN 299 HE22 0.03 0.06 0.00 -0.04 7.69 7.74 3f1yA1 LEU 300 H -0.26 0.19 0.06 -0.55 8.37 7.81 3f1yA1 LEU 300 HA -0.06 0.13 0.22 -0.75 4.35 3.89 3f1yA1 LEU 300 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.63 3f1yA1 LEU 300 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 3f1yA1 LEU 300 HG -0.37 -0.02 0.03 -0.04 1.64 1.24 3f1yA1 LEU 300 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 3f1yA1 LEU 300 HD23 -0.21 0.01 -0.04 -0.04 0.89 0.61 3f1yA1 SER 301 H 0.01 0.03 -0.24 -0.55 8.46 7.72 3f1yA1 SER 301 HA 0.12 0.19 0.39 -0.75 4.49 4.43 3f1yA1 SER 301 HB2 0.06 -0.08 -0.21 -0.04 3.95 3.68 3f1yA1 SER 301 HB3 0.04 -0.06 0.03 -0.04 3.93 3.90 3f1yA1 ASP 302 H 0.02 0.43 -0.47 -0.55 8.40 7.83 3f1yA1 ASP 302 HA 0.05 0.10 0.70 -0.75 4.63 4.72 3f1yA1 ASP 302 HB2 -0.01 -0.09 0.07 -0.04 2.71 2.64 3f1yA1 ASP 302 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81 3f1yA1 TYR 303 H 0.15 0.79 0.38 -0.55 8.29 9.06 3f1yA1 TYR 303 HA -0.33 0.17 0.87 -0.75 4.56 4.52 3f1yA1 TYR 303 HB2 -0.24 0.05 0.07 -0.04 3.06 2.90 3f1yA1 TYR 303 HB3 0.04 -0.10 0.24 -0.04 2.98 3.11 3f1yA1 TYR 303 HD2 -0.72 -0.00 -0.06 -0.04 7.15 6.32 3f1yA1 TYR 303 HE2 -0.17 -0.04 -0.09 -0.04 6.85 6.51 3f1yA1 LEU 304 H -0.39 0.23 0.17 -0.55 8.37 7.83 3f1yA1 LEU 304 HA -0.16 0.29 1.12 -0.75 4.35 4.85 3f1yA1 LEU 304 HB2 -0.17 -0.04 0.03 -0.04 1.64 1.43 3f1yA1 LEU 304 HB3 -0.12 -0.01 -0.02 -0.04 1.64 1.45 3f1yA1 LEU 304 HG -0.11 0.06 0.04 -0.04 1.64 1.58 3f1yA1 LEU 304 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.78 3f1yA1 LEU 304 HD23 -0.09 -0.05 -0.37 -0.04 0.89 0.35 3f1yA1 HIS 305 H -0.05 0.83 0.24 -0.55 8.41 8.89 3f1yA1 HIS 305 HA -0.19 0.16 0.95 -0.75 4.63 4.80 3f1yA1 HIS 305 HB2 0.11 -0.00 -0.22 -0.04 3.26 3.10 3f1yA1 HIS 305 HB3 0.17 -0.05 0.10 -0.04 3.20 3.38 3f1yA1 HIS 305 HD2 0.11 0.03 0.01 -0.04 6.97 7.08 3f1yA1 HIS 305 HE1 0.07 -0.11 -0.01 -0.04 7.75 7.66 3f1yA1 ALA 306 H -0.21 0.18 0.13 -0.55 8.40 7.95 3f1yA1 ALA 306 HA -0.12 0.16 0.76 -0.75 4.34 4.39 3f1yA1 ALA 306 HB3 -0.10 0.00 0.08 -0.04 1.41 1.35 3f1yA1 VAL 307 H -0.09 0.60 0.47 -0.55 8.24 8.67 3f1yA1 VAL 307 HA -0.12 0.16 0.93 -0.75 4.13 4.35 3f1yA1 VAL 307 HB -0.02 0.01 0.07 -0.04 2.12 2.14 3f1yA1 VAL 307 HG13 -0.08 0.02 -0.23 -0.04 0.97 0.64 3f1yA1 VAL 307 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 3f1yA1 ALA 308 H -0.03 0.21 0.21 -0.55 8.40 8.24 3f1yA1 ALA 308 HA -0.02 0.14 0.93 -0.75 4.34 4.64 3f1yA1 ALA 308 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 3f1yA1 THR 309 H -0.01 0.74 0.25 -0.55 8.28 8.71 3f1yA1 THR 309 HA -0.00 0.22 0.97 -0.75 4.39 4.82 3f1yA1 THR 309 HB -0.00 0.01 0.12 -0.04 4.32 4.41 3f1yA1 THR 309 HG23 -0.00 0.01 -0.25 -0.04 1.22 0.94 3f1yA1 PRO 310 HA -0.00 0.10 0.35 -0.51 4.44 4.37 3f1yA1 PRO 310 HB2 -0.00 0.05 0.00 -0.04 2.28 2.29 3f1yA1 PRO 310 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 3f1yA1 PRO 310 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 3f1yA1 PRO 310 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 3f1yA1 PRO 310 HD2 -0.00 0.09 0.17 -0.04 3.68 3.89 3f1yA1 PRO 310 HD3 0.00 0.14 0.25 -0.04 3.65 4.00 3f1yA1 GLU 311 H -0.00 -0.00 -0.64 -0.55 8.60 7.41 3f1yA1 GLU 311 HA -0.01 0.19 0.69 -0.75 4.29 4.42 3f1yA1 GLU 311 HB2 -0.01 0.03 0.02 -0.04 2.09 2.09 3f1yA1 GLU 311 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 3f1yA1 GLU 311 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 3f1yA1 GLU 311 HG3 -0.00 -0.13 -0.02 -0.04 2.34 2.15 3f1yA1 GLY 312 H -0.01 0.55 -0.15 -0.55 8.43 8.28 3f1yA1 GLY 312 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3f1yA1 GLY 312 HA3 -0.01 0.25 0.91 -0.51 4.01 4.65 3f1yA1 LEU 313 H -0.02 0.13 0.19 -0.55 8.37 8.14 3f1yA1 LEU 313 HA -0.02 0.19 1.01 -0.75 4.35 4.77 3f1yA1 LEU 313 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 3f1yA1 LEU 313 HB3 -0.03 0.07 0.09 -0.04 1.64 1.73 3f1yA1 LEU 313 HG -0.02 -0.04 0.09 -0.04 1.64 1.63 3f1yA1 LEU 313 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 3f1yA1 LEU 313 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3f1yA1 LYS 314 H -0.04 0.57 0.34 -0.55 8.42 8.74 3f1yA1 LYS 314 HA -0.03 0.16 0.78 -0.75 4.32 4.47 3f1yA1 LEU 315 H -0.05 0.21 0.08 -0.55 8.37 8.07 3f1yA1 LEU 315 HA -0.07 0.13 0.89 -0.75 4.35 4.54 3f1yA1 LEU 315 HB2 -0.05 -0.00 0.00 -0.04 1.64 1.55 3f1yA1 LEU 315 HB3 -0.06 0.00 0.15 -0.04 1.64 1.70 3f1yA1 LEU 315 HG -0.08 0.02 -0.23 -0.04 1.64 1.31 3f1yA1 LEU 315 HD13 -0.08 0.00 -0.15 -0.04 0.93 0.67 3f1yA1 LEU 315 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3f1yA1 GLN 316 H -0.05 0.53 0.12 -0.55 8.47 8.52 3f1yA1 GLN 316 HA -0.14 0.09 0.69 -0.75 4.36 4.24 3f1yA1 GLN 316 HB2 0.06 0.13 0.18 -0.04 2.15 2.48 3f1yA1 GLN 316 HB3 -0.30 -0.00 -0.04 -0.04 2.02 1.63 3f1yA1 GLN 316 HG2 -0.05 -0.01 -0.04 -0.04 2.40 2.26 3f1yA1 GLN 316 HG3 -0.00 0.00 -0.06 -0.04 2.39 2.29 3f1yA1 GLN 316 HE21 0.12 -0.06 -0.04 -0.04 6.97 6.95 3f1yA1 GLN 316 HE22 0.04 0.00 -0.05 -0.04 7.69 7.64 3f1yA1 GLU 317 H -0.28 0.19 0.19 -0.55 8.60 8.15 3f1yA1 GLU 317 HA -0.14 0.34 1.08 -0.75 4.29 4.81 3f1yA1 GLU 317 HB2 -0.10 0.03 -0.15 -0.04 2.09 1.83 3f1yA1 GLU 317 HB3 -0.12 -0.03 0.06 -0.04 1.99 1.86 3f1yA1 GLU 317 HG2 -0.06 -0.07 -0.42 -0.04 2.34 1.75 3f1yA1 GLU 317 HG3 -0.04 0.04 -0.18 -0.04 2.34 2.11 3f1yA1 TYR 318 H 0.09 0.74 0.31 -0.55 8.29 8.88 3f1yA1 TYR 318 HA 0.03 0.14 0.98 -0.75 4.56 4.95 3f1yA1 TYR 318 HB2 0.14 0.01 0.16 -0.04 3.06 3.32 3f1yA1 TYR 318 HB3 0.04 -0.02 0.01 -0.04 2.98 2.97 3f1yA1 TYR 318 HD2 0.11 0.05 -0.05 -0.04 7.15 7.23 3f1yA1 TYR 318 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.76 3f1yA1 VAL 319 H 0.11 0.18 0.10 -0.55 8.24 8.09 3f1yA1 VAL 319 HA 0.10 0.46 1.15 -0.75 4.13 5.09 3f1yA1 VAL 319 HB 0.05 -0.03 0.13 -0.04 2.12 2.23 3f1yA1 VAL 319 HG13 0.05 -0.01 -0.22 -0.04 0.97 0.75 3f1yA1 VAL 319 HG23 0.02 0.00 -0.18 -0.04 0.95 0.75 3f1yA1 GLU 320 H 0.12 0.65 0.19 -0.55 8.60 9.01 3f1yA1 GLU 320 HA 0.09 0.09 0.75 -0.75 4.29 4.47 3f1yA1 GLU 320 HB2 0.06 0.00 -0.02 -0.04 2.09 2.10 3f1yA1 GLU 320 HB3 0.09 0.02 0.05 -0.04 1.99 2.12 3f1yA1 GLU 320 HG2 0.06 -0.09 -0.06 -0.04 2.34 2.21 3f1yA1 GLU 320 HG3 0.10 0.18 -0.41 -0.04 2.34 2.17 3f1yA1 GLU 321 H 0.13 0.14 0.09 -0.55 8.60 8.41 3f1yA1 GLU 321 HA 0.05 0.05 0.55 -0.75 4.29 4.19 3f1yA1 GLU 321 HB2 0.07 0.01 0.08 -0.04 2.09 2.21 3f1yA1 GLU 321 HB3 0.05 -0.00 0.04 -0.04 1.99 2.04 3f1yA1 GLU 321 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 3f1yA1 GLU 321 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 3f1yA1 LEU 322 H 0.01 0.16 0.09 -0.55 8.37 8.07 3f1yA1 LEU 322 HA -0.01 0.05 0.71 -0.75 4.35 4.35 3f1yA1 LEU 322 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 3f1yA1 LEU 322 HB3 -0.03 0.03 0.18 -0.04 1.64 1.77 3f1yA1 LEU 322 HG -0.06 0.05 -0.20 -0.04 1.64 1.39 3f1yA1 LEU 322 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 3f1yA1 LEU 322 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 3f1yA1 VAL 323 H -0.12 0.23 0.05 -0.55 8.24 7.85 3f1yA1 VAL 323 HA -0.14 0.13 0.48 -0.75 4.13 3.85 3f1yA1 VAL 323 HB -0.42 -0.09 0.10 -0.04 2.12 1.67 3f1yA1 VAL 323 HG13 -0.22 0.04 -0.13 -0.04 0.97 0.61 3f1yA1 VAL 323 HG23 -0.56 0.03 -0.06 -0.04 0.95 0.32 3f1yA1 GLU 324 H -0.12 0.28 0.17 -0.55 8.60 8.38 3f1yA1 GLU 324 HA -0.15 0.12 0.97 -0.75 4.29 4.47 3f1yA1 GLU 324 HB2 -0.09 -0.04 -0.21 -0.04 2.09 1.71 3f1yA1 GLU 324 HB3 -0.09 0.01 0.01 -0.04 1.99 1.88 3f1yA1 GLU 324 HG2 -0.10 0.12 -0.36 -0.04 2.34 1.95 3f1yA1 GLU 324 HG3 -0.10 -0.04 -0.33 -0.04 2.34 1.83 3f1yA1 ARG 325 H -0.36 0.68 0.20 -0.55 8.46 8.43 3f1yA1 ARG 325 HA -0.53 0.14 0.71 -0.75 4.34 3.90 3f1yA1 ARG 325 HB2 -1.36 -0.07 0.11 -0.04 1.90 0.54 3f1yA1 ARG 325 HB3 -2.87 0.13 0.00 -0.04 1.80 -0.98 3f1yA1 ARG 325 HG2 -0.61 -0.07 -0.11 -0.04 1.67 0.84 3f1yA1 ARG 325 HG3 -1.38 -0.03 -0.07 -0.04 1.67 0.16 3f1yA1 ARG 325 HD2 -1.45 0.07 -0.04 -0.04 3.22 1.76 3f1yA1 ARG 325 HD3 -0.50 0.03 -0.19 -0.04 3.22 2.52 3f1yA1 PRO 326 HA 0.00 0.09 0.43 -0.51 4.44 4.45 3f1yA1 PRO 326 HB2 0.11 0.12 -0.06 -0.04 2.28 2.41 3f1yA1 PRO 326 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 3f1yA1 PRO 326 HG2 0.23 0.06 -0.18 -0.04 2.03 2.09 3f1yA1 PRO 326 HG3 0.17 0.03 -0.03 -0.04 2.03 2.16 3f1yA1 PRO 326 HD2 -0.42 0.05 0.13 -0.04 3.68 3.39 3f1yA1 PRO 326 HD3 -0.07 0.15 0.18 -0.04 3.65 3.87 3f1yA1 PRO 327 HA 0.28 0.26 0.16 -0.51 4.44 4.64 3f1yA1 PRO 327 HB2 0.11 -0.11 0.01 -0.04 2.28 2.25 3f1yA1 PRO 327 HB3 0.13 0.08 -0.21 -0.04 2.02 1.98 3f1yA1 PRO 327 HG2 0.07 0.03 -0.02 -0.04 2.03 2.07 3f1yA1 PRO 327 HG3 0.10 0.11 -0.25 -0.04 2.03 1.94 3f1yA1 PRO 327 HD2 0.08 0.05 0.11 -0.04 3.68 3.87 3f1yA1 PRO 327 HD3 0.07 0.10 0.03 -0.04 3.65 3.81 3f1yA1 ILE 328 H 0.31 0.23 0.16 -0.55 8.25 8.40 3f1yA1 ILE 328 HA 0.27 0.05 0.19 -0.75 4.18 3.94 3f1yA1 ILE 328 HB -0.53 0.06 0.08 -0.04 1.89 1.47 3f1yA1 ILE 328 HG12 -0.36 -0.06 -0.07 -0.04 1.49 0.95 3f1yA1 ILE 328 HG13 -0.83 -0.02 -0.04 -0.04 1.21 0.29 3f1yA1 ILE 328 HG23 -0.16 0.01 -0.10 -0.04 0.93 0.64 3f1yA1 ILE 328 HD13 -1.04 0.01 -0.11 -0.04 0.88 -0.31 3f1yA1 ASN 329 H 0.07 0.54 -0.14 -0.55 8.53 8.45 3f1yA1 ASN 329 HA 0.01 0.01 0.43 -0.75 4.76 4.45 3f1yA1 ASN 329 HB2 0.07 0.12 0.00 -0.04 2.88 3.03 3f1yA1 ASN 329 HB3 0.04 -0.04 -0.19 -0.04 2.79 2.57 3f1yA1 ASN 329 HD21 0.03 -0.04 -0.11 -0.04 7.03 6.87 3f1yA1 ASN 329 HD22 0.05 0.01 -0.11 -0.04 7.74 7.64 3f1yA1 GLU 330 H 0.10 0.67 -0.47 -0.55 8.60 8.36 3f1yA1 GLU 330 HA 0.06 0.06 0.38 -0.75 4.29 4.03 3f1yA1 GLU 330 HB2 0.11 0.23 0.03 -0.04 2.09 2.42 3f1yA1 GLU 330 HB3 0.08 -0.08 0.07 -0.04 1.99 2.02 3f1yA1 GLU 330 HG2 0.05 -0.03 -0.01 -0.04 2.34 2.31 3f1yA1 GLU 330 HG3 0.07 -0.02 -0.09 -0.04 2.34 2.25 3f1yA1 VAL 331 H 0.07 0.26 -0.45 -0.55 8.24 7.56 3f1yA1 VAL 331 HA 0.11 0.06 0.53 -0.75 4.13 4.08 3f1yA1 VAL 331 HB 0.22 0.01 -0.28 -0.04 2.12 2.03 3f1yA1 VAL 331 HG13 0.28 -0.00 -0.12 -0.04 0.97 1.09 3f1yA1 VAL 331 HG23 0.26 -0.00 -0.15 -0.04 0.95 1.03 3f1yA1 LEU 332 H 0.01 0.22 0.07 -0.55 8.37 8.12 3f1yA1 LEU 332 HA -0.04 0.01 0.72 -0.75 4.35 4.29 3f1yA1 LEU 332 HB2 -0.09 0.20 0.03 -0.04 1.64 1.74 3f1yA1 LEU 332 HB3 -0.06 0.05 -0.16 -0.04 1.64 1.43 3f1yA1 LEU 332 HG -0.23 -0.07 -0.05 -0.04 1.64 1.25 3f1yA1 LEU 332 HD13 -0.13 0.02 -0.09 -0.04 0.93 0.69 3f1yA1 LEU 332 HD23 -0.11 0.01 0.09 -0.04 0.89 0.84 3f1yA1 ARG 333 H -0.02 0.05 0.13 -0.55 8.46 8.06 3f1yA1 ARG 333 HA -0.00 0.01 0.48 -0.75 4.34 4.08 3f1yA1 ARG 333 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 3f1yA1 ARG 333 HB3 -0.02 0.00 0.13 -0.04 1.80 1.87 3f1yA1 ARG 333 HG2 -0.01 0.00 -0.15 -0.04 1.67 1.47 3f1yA1 ARG 333 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 3f1yA1 ARG 333 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 3f1yA1 ARG 333 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3f1yA1 VAL 334 H -0.00 0.04 0.08 -0.55 8.24 7.81 3f1yA1 VAL 334 HA -0.01 0.19 0.04 -0.75 4.13 3.59 3f1yA1 VAL 334 HB 0.00 -0.06 0.10 -0.04 2.12 2.12 3f1yA1 VAL 334 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.95 3f1yA1 VAL 334 HG23 0.01 0.03 0.02 -0.04 0.95 0.97