============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 11 1.000 57.474 -11.509 62.565 -99.200 -91.000 TYR 29 0.840 73.963 -26.236 67.409 -99.200 -91.000 TYR 34 0.840 79.856 -17.904 60.376 -99.200 -91.000 HIS 37 0.900 69.280 -12.585 50.689 -99.200 -91.000 HIS 41 0.900 64.432 -10.320 51.029 -99.200 -91.000 TYR 44 0.840 63.163 -4.208 65.339 -99.200 -91.000 PHE 56 1.000 71.690 -12.042 59.299 -99.200 -91.000 PHE 71 1.000 71.273 -23.844 52.804 -99.200 -91.000 HIS 74 0.900 64.402 -14.307 51.638 -99.200 -91.000 PHE 92 1.000 70.577 -26.976 62.567 -99.200 -91.000 HIS 103 0.900 63.040 -24.325 46.116 -99.200 -91.000 HIS 121 0.900 58.395 -8.996 40.524 -99.200 -91.000 HIS 124 0.900 62.649 -12.140 46.198 -99.200 -91.000 TYR 134 0.840 64.453 -27.185 33.930 -99.200 -91.000 TYR 142 0.840 62.896 -21.316 28.507 -99.200 -91.000 TRP 151 1.040 51.488 -12.445 24.238 -99.200 -91.000 TRP6 151 1.020 50.371 -14.010 22.834 -99.200 -91.000 PHE 163 1.000 51.156 -21.312 35.220 -99.200 -91.000 PHE 185 1.000 54.382 -20.380 25.293 -99.200 -91.000 TYR 198 0.840 49.465 -18.443 55.091 -99.200 -91.000 PHE 243 1.000 53.208 8.287 51.264 -99.200 -91.000 TRP 255 1.040 54.583 11.312 53.124 -99.200 -91.000 TRP6 255 1.020 55.774 9.417 53.875 -99.200 -91.000 PHE 302 1.000 54.393 -23.642 56.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f7tB1 MET 1 HA 0.02 0.06 0.29 -0.75 4.52 4.13 3f7tB1 MET 1 HB2 0.01 0.01 -0.07 -0.04 2.15 2.06 3f7tB1 MET 1 HB3 0.01 -0.12 -0.39 -0.04 2.03 1.49 3f7tB1 MET 1 HG2 0.02 -0.03 -0.38 -0.04 2.63 2.20 3f7tB1 MET 1 HG3 0.03 0.19 -0.21 -0.04 2.56 2.53 3f7tB1 MET 1 HE3 0.02 -0.02 -0.19 -0.04 2.10 1.87 3f7tB1 GLN 2 H 0.02 0.73 0.33 -0.55 8.47 9.00 3f7tB1 GLN 2 HA 0.01 0.03 0.70 -0.75 4.36 4.35 3f7tB1 GLN 2 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 3f7tB1 GLN 2 HB3 0.01 0.08 0.26 -0.04 2.02 2.33 3f7tB1 GLN 2 HG2 0.01 -0.07 -0.31 -0.04 2.40 1.98 3f7tB1 GLN 2 HG3 0.01 0.03 -0.03 -0.04 2.39 2.36 3f7tB1 GLN 2 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 3f7tB1 GLN 2 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 3f7tB1 ILE 3 H 0.01 0.24 0.16 -0.55 8.25 8.11 3f7tB1 ILE 3 HA 0.02 0.35 1.08 -0.75 4.18 4.87 3f7tB1 ILE 3 HB 0.01 -0.01 -0.02 -0.04 1.89 1.83 3f7tB1 ILE 3 HG12 0.02 -0.02 -0.15 -0.04 1.49 1.30 3f7tB1 ILE 3 HG13 0.01 0.02 -0.43 -0.04 1.21 0.77 3f7tB1 ILE 3 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.71 3f7tB1 ILE 3 HD13 0.01 0.07 -0.19 -0.04 0.88 0.72 3f7tB1 LEU 4 H 0.02 0.64 0.38 -0.55 8.37 8.86 3f7tB1 LEU 4 HA 0.01 0.32 1.06 -0.75 4.35 4.99 3f7tB1 LEU 4 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 3f7tB1 LEU 4 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.47 3f7tB1 LEU 4 HG 0.01 0.02 -0.02 -0.04 1.64 1.60 3f7tB1 LEU 4 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 3f7tB1 LEU 4 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3f7tB1 LEU 5 H 0.01 0.76 0.31 -0.55 8.37 8.90 3f7tB1 LEU 5 HA 0.01 0.21 1.09 -0.75 4.35 4.90 3f7tB1 LEU 5 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.57 3f7tB1 LEU 5 HB3 0.00 0.08 -0.04 -0.04 1.64 1.64 3f7tB1 LEU 5 HG 0.00 -0.05 -0.06 -0.04 1.64 1.50 3f7tB1 LEU 5 HD13 0.01 0.02 -0.30 -0.04 0.93 0.61 3f7tB1 LEU 5 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.66 3f7tB1 ALA 6 H 0.01 0.52 0.35 -0.55 8.40 8.73 3f7tB1 ALA 6 HA 0.01 0.12 0.55 -0.75 4.34 4.26 3f7tB1 ALA 6 HB3 0.01 -0.03 -0.00 -0.04 1.41 1.35 3f7tB1 ASN 7 H 0.01 0.27 0.09 -0.55 8.53 8.36 3f7tB1 ASN 7 HA 0.02 -0.11 0.31 -0.75 4.76 4.22 3f7tB1 ASN 7 HB2 0.01 0.24 -0.17 -0.04 2.88 2.92 3f7tB1 ASN 7 HB3 0.02 -0.04 -0.13 -0.04 2.79 2.59 3f7tB1 ASN 7 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 3f7tB1 ASN 7 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 3f7tB1 PRO 8 HA 0.02 0.11 0.34 -0.51 4.44 4.40 3f7tB1 PRO 8 HB2 0.04 0.01 -0.05 -0.04 2.28 2.23 3f7tB1 PRO 8 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 3f7tB1 PRO 8 HG2 0.02 -0.09 -0.15 -0.04 2.03 1.76 3f7tB1 PRO 8 HG3 0.05 0.04 -0.02 -0.04 2.03 2.05 3f7tB1 PRO 8 HD2 0.02 0.14 0.33 -0.04 3.68 4.13 3f7tB1 PRO 8 HD3 0.03 0.16 0.13 -0.04 3.65 3.92 3f7tB1 ARG 9 H 0.03 0.36 0.18 -0.55 8.46 8.48 3f7tB1 ARG 9 HA 0.02 0.10 0.54 -0.75 4.34 4.24 3f7tB1 ARG 9 HB2 0.02 -0.33 0.25 -0.04 1.90 1.79 3f7tB1 ARG 9 HB3 0.01 0.23 -0.35 -0.04 1.80 1.65 3f7tB1 ARG 9 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 3f7tB1 ARG 9 HG3 -0.00 -0.07 -0.31 -0.04 1.67 1.25 3f7tB1 ARG 9 HD2 0.00 -0.15 -0.08 -0.04 3.22 2.94 3f7tB1 ARG 9 HD3 0.00 0.32 0.03 -0.04 3.22 3.54 3f7tB1 GLY 10 H 0.04 0.42 0.09 -0.55 8.43 8.43 3f7tB1 GLY 10 HA2 0.08 0.15 0.23 -0.51 4.01 3.96 3f7tB1 GLY 10 HA3 0.01 0.01 0.31 -0.51 4.01 3.83 3f7tB1 PHE 11 H 0.09 0.09 0.10 -0.55 8.34 8.07 3f7tB1 PHE 11 HA 0.04 0.15 0.18 -0.75 4.62 4.23 3f7tB1 PHE 11 HB2 0.04 0.03 0.10 -0.04 3.15 3.28 3f7tB1 PHE 11 HB3 0.05 0.06 -0.11 -0.04 3.06 3.02 3f7tB1 PHE 11 HD2 0.04 0.02 -0.20 -0.04 7.28 7.10 3f7tB1 PHE 11 HE2 0.06 0.09 -0.38 -0.04 7.38 7.11 3f7tB1 PHE 11 HZ 0.08 0.00 -0.07 -0.04 7.32 7.29 3f7tB1 CYS 12 H 0.09 0.09 0.29 -0.55 8.50 8.43 3f7tB1 CYS 12 HA 0.12 0.28 0.71 -0.75 4.58 4.94 3f7tB1 CYS 12 HB2 0.02 -0.11 0.24 -0.04 2.97 3.08 3f7tB1 CYS 12 HB3 -0.01 0.12 0.12 -0.04 2.97 3.16 3f7tB1 ALA 13 H 0.28 0.15 0.20 -0.55 8.40 8.49 3f7tB1 ALA 13 HA 0.07 0.22 0.48 -0.75 4.34 4.36 3f7tB1 ALA 13 HB3 -0.12 0.04 -0.01 -0.04 1.41 1.28 3f7tB1 GLY 14 H 0.25 -0.00 -0.04 -0.55 8.43 8.09 3f7tB1 GLY 14 HA2 0.20 0.22 0.60 -0.51 4.01 4.52 3f7tB1 GLY 14 HA3 0.11 -0.02 0.35 -0.51 4.01 3.93 3f7tB1 VAL 15 H -0.01 0.01 -0.18 -0.55 8.24 7.52 3f7tB1 VAL 15 HA -0.14 0.08 0.52 -0.75 4.13 3.83 3f7tB1 VAL 15 HB -0.20 -0.01 0.19 -0.04 2.12 2.06 3f7tB1 VAL 15 HG13 -0.69 0.02 -0.09 -0.04 0.97 0.17 3f7tB1 VAL 15 HG23 -0.07 -0.01 -0.06 -0.04 0.95 0.76 3f7tB1 ASP 16 H -0.09 0.44 -0.09 -0.55 8.40 8.12 3f7tB1 ASP 16 HA -0.19 0.02 0.36 -0.75 4.63 4.06 3f7tB1 ASP 16 HB2 0.04 0.17 0.16 -0.04 2.71 3.04 3f7tB1 ASP 16 HB3 0.04 0.09 0.06 -0.04 2.70 2.86 3f7tB1 ARG 17 H 0.03 0.24 -0.44 -0.55 8.46 7.73 3f7tB1 ARG 17 HA 0.03 0.07 0.30 -0.75 4.34 3.99 3f7tB1 ARG 17 HB2 0.13 0.16 0.11 -0.04 1.90 2.26 3f7tB1 ARG 17 HB3 0.10 -0.00 0.19 -0.04 1.80 2.04 3f7tB1 ARG 17 HG2 0.02 0.00 -0.30 -0.04 1.67 1.35 3f7tB1 ARG 17 HG3 0.04 -0.04 -0.20 -0.04 1.67 1.43 3f7tB1 ARG 17 HD2 0.15 -0.03 -0.41 -0.04 3.22 2.89 3f7tB1 ARG 17 HD3 0.03 -0.13 -0.06 -0.04 3.22 3.02 3f7tB1 ALA 18 H -0.03 0.41 -0.07 -0.55 8.40 8.17 3f7tB1 ALA 18 HA -0.01 0.07 0.42 -0.75 4.34 4.07 3f7tB1 ALA 18 HB3 -0.06 -0.00 0.13 -0.04 1.41 1.44 3f7tB1 ILE 19 H -0.09 0.60 -0.07 -0.55 8.25 8.13 3f7tB1 ILE 19 HA 0.00 -0.02 0.52 -0.75 4.18 3.93 3f7tB1 ILE 19 HB -0.08 0.13 0.12 -0.04 1.89 2.02 3f7tB1 ILE 19 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.40 3f7tB1 ILE 19 HG13 -0.13 -0.02 0.04 -0.04 1.21 1.05 3f7tB1 ILE 19 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.83 3f7tB1 ILE 19 HD13 -0.27 -0.02 -0.06 -0.04 0.88 0.48 3f7tB1 SER 20 H -0.01 0.55 -0.10 -0.55 8.46 8.35 3f7tB1 SER 20 HA 0.01 -0.01 0.45 -0.75 4.49 4.18 3f7tB1 SER 20 HB2 0.01 0.11 0.11 -0.04 3.95 4.14 3f7tB1 SER 20 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 3f7tB1 ILE 21 H -0.01 0.46 -0.29 -0.55 8.25 7.87 3f7tB1 ILE 21 HA -0.06 0.05 0.50 -0.75 4.18 3.92 3f7tB1 ILE 21 HB -0.00 0.11 0.17 -0.04 1.89 2.13 3f7tB1 ILE 21 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.39 3f7tB1 ILE 21 HG13 -0.01 0.11 0.02 -0.04 1.21 1.29 3f7tB1 ILE 21 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.66 3f7tB1 ILE 21 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 3f7tB1 VAL 22 H 0.00 0.38 -0.09 -0.55 8.24 7.98 3f7tB1 VAL 22 HA -0.01 0.06 0.34 -0.75 4.13 3.76 3f7tB1 VAL 22 HB 0.03 0.05 0.13 -0.04 2.12 2.28 3f7tB1 VAL 22 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 3f7tB1 VAL 22 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 3f7tB1 GLU 23 H 0.00 0.53 -0.05 -0.55 8.60 8.54 3f7tB1 GLU 23 HA 0.00 0.03 0.40 -0.75 4.29 3.97 3f7tB1 GLU 23 HB2 0.01 0.04 0.15 -0.04 2.09 2.24 3f7tB1 GLU 23 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3f7tB1 GLU 23 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 3f7tB1 GLU 23 HG3 0.02 0.07 0.05 -0.04 2.34 2.45 3f7tB1 ASN 24 H -0.02 0.61 -0.15 -0.55 8.53 8.42 3f7tB1 ASN 24 HA -0.03 0.03 0.44 -0.75 4.76 4.44 3f7tB1 ASN 24 HB2 -0.07 0.02 0.17 -0.04 2.88 2.95 3f7tB1 ASN 24 HB3 -0.08 0.11 0.03 -0.04 2.79 2.81 3f7tB1 ASN 24 HD21 -0.02 -0.21 0.03 -0.04 7.03 6.78 3f7tB1 ASN 24 HD22 -0.05 0.33 0.06 -0.04 7.74 8.04 3f7tB1 ALA 25 H -0.04 0.45 -0.23 -0.55 8.40 8.03 3f7tB1 ALA 25 HA 0.08 0.03 0.48 -0.75 4.34 4.18 3f7tB1 ALA 25 HB3 0.00 0.01 0.07 -0.04 1.41 1.44 3f7tB1 LEU 26 H 0.01 0.55 -0.13 -0.55 8.37 8.24 3f7tB1 LEU 26 HA 0.04 0.12 0.28 -0.75 4.35 4.03 3f7tB1 LEU 26 HB2 -0.00 0.07 0.13 -0.04 1.64 1.80 3f7tB1 LEU 26 HB3 -0.00 0.02 -0.09 -0.04 1.64 1.53 3f7tB1 LEU 26 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 3f7tB1 LEU 26 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.67 3f7tB1 LEU 26 HD23 -0.03 0.05 -0.24 -0.04 0.89 0.63 3f7tB1 ALA 27 H -0.01 0.59 -0.03 -0.55 8.40 8.41 3f7tB1 ALA 27 HA -0.01 -0.01 0.52 -0.75 4.34 4.08 3f7tB1 ALA 27 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 3f7tB1 ILE 28 H -0.04 0.41 -0.35 -0.55 8.25 7.71 3f7tB1 ILE 28 HA -0.15 0.02 0.46 -0.75 4.18 3.76 3f7tB1 ILE 28 HB -0.22 0.07 0.19 -0.04 1.89 1.88 3f7tB1 ILE 28 HG12 -0.15 -0.08 -0.03 -0.04 1.49 1.18 3f7tB1 ILE 28 HG13 -0.11 -0.05 -0.05 -0.04 1.21 0.96 3f7tB1 ILE 28 HG23 -0.74 -0.02 -0.11 -0.04 0.93 0.03 3f7tB1 ILE 28 HD13 -0.13 0.02 -0.14 -0.04 0.88 0.59 3f7tB1 TYR 29 H 0.10 0.71 0.15 -0.55 8.29 8.70 3f7tB1 TYR 29 HA 0.01 0.11 0.84 -0.75 4.56 4.76 3f7tB1 TYR 29 HB2 0.02 0.12 0.09 -0.04 3.06 3.25 3f7tB1 TYR 29 HB3 0.04 -0.02 0.14 -0.04 2.98 3.09 3f7tB1 TYR 29 HD2 0.02 0.07 0.08 -0.04 7.15 7.27 3f7tB1 TYR 29 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 3f7tB1 GLY 30 H 0.05 0.25 -0.23 -0.55 8.43 7.95 3f7tB1 GLY 30 HA2 0.02 0.03 0.36 -0.51 4.01 3.91 3f7tB1 GLY 30 HA3 0.04 0.05 0.52 -0.51 4.01 4.11 3f7tB1 ALA 31 H 0.01 0.03 0.14 -0.55 8.40 8.04 3f7tB1 ALA 31 HA -0.02 0.01 0.48 -0.75 4.34 4.06 3f7tB1 ALA 31 HB3 -0.03 0.02 0.17 -0.04 1.41 1.53 3f7tB1 PRO 32 HA -0.11 0.19 0.46 -0.51 4.44 4.47 3f7tB1 PRO 32 HB2 -0.47 -0.05 -0.05 -0.04 2.28 1.67 3f7tB1 PRO 32 HB3 -0.19 0.02 0.10 -0.04 2.02 1.91 3f7tB1 PRO 32 HG2 0.11 -0.00 0.07 -0.04 2.03 2.17 3f7tB1 PRO 32 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 3f7tB1 PRO 32 HD2 0.05 0.11 0.25 -0.04 3.68 4.04 3f7tB1 PRO 32 HD3 0.01 0.08 0.33 -0.04 3.65 4.03 3f7tB1 ILE 33 H -0.17 0.30 0.16 -0.55 8.25 7.98 3f7tB1 ILE 33 HA 0.02 0.21 0.76 -0.75 4.18 4.41 3f7tB1 ILE 33 HB -0.08 -0.11 0.01 -0.04 1.89 1.66 3f7tB1 ILE 33 HG12 0.01 0.13 -0.41 -0.04 1.49 1.17 3f7tB1 ILE 33 HG13 0.02 -0.11 -0.35 -0.04 1.21 0.73 3f7tB1 ILE 33 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.64 3f7tB1 ILE 33 HD13 0.06 0.04 -0.07 -0.04 0.88 0.87 3f7tB1 TYR 34 H 0.21 0.63 0.25 -0.55 8.29 8.83 3f7tB1 TYR 34 HA -0.14 0.21 0.92 -0.75 4.56 4.80 3f7tB1 TYR 34 HB2 -0.07 0.17 0.21 -0.04 3.06 3.33 3f7tB1 TYR 34 HB3 -0.05 -0.10 -0.01 -0.04 2.98 2.78 3f7tB1 TYR 34 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 3f7tB1 TYR 34 HE2 -0.02 0.06 -0.04 -0.04 6.85 6.81 3f7tB1 VAL 35 H -0.13 0.71 0.38 -0.55 8.24 8.65 3f7tB1 VAL 35 HA 0.02 0.18 1.09 -0.75 4.13 4.67 3f7tB1 VAL 35 HB -0.42 -0.10 -0.01 -0.04 2.12 1.55 3f7tB1 VAL 35 HG13 0.19 0.01 -0.20 -0.04 0.97 0.92 3f7tB1 VAL 35 HG23 -0.29 0.02 -0.28 -0.04 0.95 0.36 3f7tB1 ARG 36 H 0.18 0.66 0.26 -0.55 8.46 9.01 3f7tB1 ARG 36 HA 0.19 0.13 0.63 -0.75 4.34 4.53 3f7tB1 ARG 36 HB2 0.25 0.03 -0.01 -0.04 1.90 2.13 3f7tB1 ARG 36 HB3 0.30 -0.13 0.21 -0.04 1.80 2.13 3f7tB1 ARG 36 HG2 0.18 0.07 -0.15 -0.04 1.67 1.73 3f7tB1 ARG 36 HG3 0.15 -0.04 -0.26 -0.04 1.67 1.49 3f7tB1 ARG 36 HD2 0.18 0.01 -0.10 -0.04 3.22 3.26 3f7tB1 ARG 36 HD3 0.12 -0.09 -0.05 -0.04 3.22 3.16 3f7tB1 HIS 37 H 0.24 0.68 0.36 -0.55 8.41 9.15 3f7tB1 HIS 37 HA 0.14 -0.03 0.36 -0.75 4.63 4.35 3f7tB1 HIS 37 HB2 0.12 -0.01 -0.11 -0.04 3.26 3.23 3f7tB1 HIS 37 HB3 0.18 0.19 0.35 -0.04 3.20 3.88 3f7tB1 HIS 37 HD2 0.17 0.14 -0.05 -0.04 6.97 7.18 3f7tB1 HIS 37 HE1 -0.01 0.03 0.05 -0.04 7.75 7.78 3f7tB1 GLU 38 H -0.59 0.07 0.05 -0.55 8.60 7.58 3f7tB1 GLU 38 HA -0.28 0.04 0.47 -0.75 4.29 3.77 3f7tB1 GLU 38 HB2 -0.19 -0.07 -0.01 -0.04 2.09 1.77 3f7tB1 GLU 38 HB3 -0.11 0.15 -0.04 -0.04 1.99 1.95 3f7tB1 GLU 38 HG2 -0.40 0.06 0.04 -0.04 2.34 2.00 3f7tB1 GLU 38 HG3 -0.31 0.02 0.06 -0.04 2.34 2.06 3f7tB1 VAL 39 H 0.27 0.14 0.13 -0.55 8.24 8.22 3f7tB1 VAL 39 HA 0.17 0.06 0.28 -0.75 4.13 3.89 3f7tB1 VAL 39 HB 0.30 0.13 0.03 -0.04 2.12 2.54 3f7tB1 VAL 39 HG13 0.14 -0.01 -0.03 -0.04 0.97 1.03 3f7tB1 VAL 39 HG23 0.05 0.02 -0.15 -0.04 0.95 0.82 3f7tB1 VAL 40 H 0.02 0.18 -0.04 -0.55 8.24 7.84 3f7tB1 VAL 40 HA -0.14 0.14 0.49 -0.75 4.13 3.85 3f7tB1 VAL 40 HB -0.02 -0.12 0.06 -0.04 2.12 2.00 3f7tB1 VAL 40 HG13 -0.12 0.02 -0.10 -0.04 0.97 0.72 3f7tB1 VAL 40 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 3f7tB1 HIS 41 H 0.14 0.11 -0.00 -0.55 8.41 8.12 3f7tB1 HIS 41 HA 0.04 0.20 0.44 -0.75 4.63 4.54 3f7tB1 HIS 41 HB2 0.14 -0.12 0.13 -0.04 3.26 3.37 3f7tB1 HIS 41 HB3 0.04 -0.08 -0.14 -0.04 3.20 2.98 3f7tB1 HIS 41 HD2 -0.03 0.04 -0.15 -0.04 6.97 6.78 3f7tB1 HIS 41 HE1 -0.78 -0.08 0.10 -0.04 7.75 6.95 3f7tB1 ASN 42 H 0.07 0.63 -0.17 -0.55 8.53 8.52 3f7tB1 ASN 42 HA 0.10 0.03 0.76 -0.75 4.76 4.90 3f7tB1 ASN 42 HB2 0.14 0.00 -0.25 -0.04 2.88 2.74 3f7tB1 ASN 42 HB3 0.13 0.02 0.07 -0.04 2.79 2.97 3f7tB1 ASN 42 HD21 0.12 0.12 0.03 -0.04 7.03 7.25 3f7tB1 ASN 42 HD22 0.12 -0.08 -0.02 -0.04 7.74 7.73 3f7tB1 ARG 43 H 0.06 0.16 0.12 -0.55 8.46 8.25 3f7tB1 ARG 43 HA -0.03 0.11 0.38 -0.75 4.34 4.05 3f7tB1 ARG 43 HB2 0.02 -0.00 0.14 -0.04 1.90 2.01 3f7tB1 ARG 43 HB3 0.06 -0.01 0.15 -0.04 1.80 1.95 3f7tB1 ARG 43 HG2 0.04 0.05 -0.19 -0.04 1.67 1.53 3f7tB1 ARG 43 HG3 -0.01 0.03 0.05 -0.04 1.67 1.70 3f7tB1 ARG 43 HD2 0.01 0.10 -0.01 -0.04 3.22 3.29 3f7tB1 ARG 43 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3f7tB1 TYR 44 H 0.19 0.07 -0.05 -0.55 8.29 7.95 3f7tB1 TYR 44 HA 0.01 0.15 0.42 -0.75 4.56 4.39 3f7tB1 TYR 44 HB2 0.02 0.06 0.10 -0.04 3.06 3.20 3f7tB1 TYR 44 HB3 0.04 -0.06 0.11 -0.04 2.98 3.02 3f7tB1 TYR 44 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.07 3f7tB1 TYR 44 HE2 0.03 0.04 -0.03 -0.04 6.85 6.84 3f7tB1 VAL 45 H 0.16 0.04 -0.19 -0.55 8.24 7.70 3f7tB1 VAL 45 HA -0.11 0.16 0.70 -0.75 4.13 4.14 3f7tB1 VAL 45 HB 0.15 0.05 0.10 -0.04 2.12 2.38 3f7tB1 VAL 45 HG13 0.21 -0.01 0.09 -0.04 0.97 1.21 3f7tB1 VAL 45 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 3f7tB1 VAL 46 H -0.06 0.41 -0.07 -0.55 8.24 7.96 3f7tB1 VAL 46 HA -0.20 0.03 0.43 -0.75 4.13 3.64 3f7tB1 VAL 46 HB -0.20 0.05 0.20 -0.04 2.12 2.12 3f7tB1 VAL 46 HG13 -0.83 0.01 -0.04 -0.04 0.97 0.07 3f7tB1 VAL 46 HG23 -0.30 -0.02 0.10 -0.04 0.95 0.68 3f7tB1 ASP 47 H -0.09 0.57 -0.01 -0.55 8.40 8.31 3f7tB1 ASP 47 HA -0.04 0.05 0.40 -0.75 4.63 4.29 3f7tB1 ASP 47 HB2 -0.11 0.04 0.21 -0.04 2.71 2.80 3f7tB1 ASP 47 HB3 -0.06 0.03 -0.05 -0.04 2.70 2.58 3f7tB1 SER 48 H -0.22 0.45 -0.11 -0.55 8.46 8.03 3f7tB1 SER 48 HA -0.12 0.07 0.55 -0.75 4.49 4.24 3f7tB1 SER 48 HB2 -0.40 -0.04 0.13 -0.04 3.95 3.60 3f7tB1 SER 48 HB3 -0.30 0.05 0.25 -0.04 3.93 3.88 3f7tB1 LEU 49 H 0.01 0.46 -0.19 -0.55 8.37 8.11 3f7tB1 LEU 49 HA 0.04 0.09 0.50 -0.75 4.35 4.23 3f7tB1 LEU 49 HB2 0.27 0.03 0.17 -0.04 1.64 2.07 3f7tB1 LEU 49 HB3 0.17 -0.03 -0.02 -0.04 1.64 1.71 3f7tB1 LEU 49 HG 0.06 0.05 0.06 -0.04 1.64 1.77 3f7tB1 LEU 49 HD13 0.16 -0.05 -0.03 -0.04 0.93 0.97 3f7tB1 LEU 49 HD23 0.04 0.01 -0.04 -0.04 0.89 0.87 3f7tB1 ARG 50 H 0.15 0.64 0.05 -0.55 8.46 8.75 3f7tB1 ARG 50 HA 0.09 0.24 0.68 -0.75 4.34 4.60 3f7tB1 ARG 50 HB2 0.15 0.09 0.16 -0.04 1.90 2.26 3f7tB1 ARG 50 HB3 0.41 -0.10 0.12 -0.04 1.80 2.19 3f7tB1 ARG 50 HG2 0.05 -0.09 0.07 -0.04 1.67 1.66 3f7tB1 ARG 50 HG3 0.04 0.09 0.03 -0.04 1.67 1.79 3f7tB1 ARG 50 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.15 3f7tB1 ARG 50 HD3 0.05 0.06 -0.02 -0.04 3.22 3.28 3f7tB1 GLU 51 H 0.02 0.64 -0.04 -0.55 8.60 8.67 3f7tB1 GLU 51 HA 0.00 -0.01 0.50 -0.75 4.29 4.03 3f7tB1 GLU 51 HB2 -0.02 0.02 0.19 -0.04 2.09 2.24 3f7tB1 GLU 51 HB3 -0.02 0.28 0.16 -0.04 1.99 2.37 3f7tB1 GLU 51 HG2 -0.02 -0.06 -0.00 -0.04 2.34 2.22 3f7tB1 GLU 51 HG3 -0.01 0.03 -0.08 -0.04 2.34 2.25 3f7tB1 ARG 52 H 0.01 0.20 -0.53 -0.55 8.46 7.58 3f7tB1 ARG 52 HA -0.01 0.15 0.73 -0.75 4.34 4.46 3f7tB1 ARG 52 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 3f7tB1 ARG 52 HB3 -0.00 -0.03 0.16 -0.04 1.80 1.89 3f7tB1 ARG 52 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 3f7tB1 ARG 52 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.42 3f7tB1 ARG 52 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.06 3f7tB1 ARG 52 HD3 -0.00 0.07 -0.06 -0.04 3.22 3.19 3f7tB1 GLY 53 H -0.02 0.37 -0.25 -0.55 8.43 7.98 3f7tB1 GLY 53 HA2 -0.05 0.03 0.25 -0.51 4.01 3.73 3f7tB1 GLY 53 HA3 -0.04 0.13 0.85 -0.51 4.01 4.44 3f7tB1 ALA 54 H -0.06 0.41 0.13 -0.55 8.40 8.33 3f7tB1 ALA 54 HA -0.24 0.17 0.67 -0.75 4.34 4.19 3f7tB1 ALA 54 HB3 -0.30 -0.05 -0.11 -0.04 1.41 0.91 3f7tB1 ILE 55 H -0.44 0.71 0.39 -0.55 8.25 8.36 3f7tB1 ILE 55 HA -0.16 0.11 0.90 -0.75 4.18 4.27 3f7tB1 ILE 55 HB -0.74 -0.03 0.11 -0.04 1.89 1.18 3f7tB1 ILE 55 HG12 -0.18 0.03 -0.05 -0.04 1.49 1.24 3f7tB1 ILE 55 HG13 -0.35 0.09 -0.21 -0.04 1.21 0.70 3f7tB1 ILE 55 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 3f7tB1 ILE 55 HD13 -0.38 0.00 -0.03 -0.04 0.88 0.43 3f7tB1 PHE 56 H 0.14 0.16 0.09 -0.55 8.34 8.17 3f7tB1 PHE 56 HA 0.03 0.31 0.85 -0.75 4.62 5.07 3f7tB1 PHE 56 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.17 3f7tB1 PHE 56 HB3 0.00 -0.07 -0.14 -0.04 3.06 2.81 3f7tB1 PHE 56 HD2 0.00 0.18 -0.14 -0.04 7.28 7.29 3f7tB1 PHE 56 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 3f7tB1 PHE 56 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 3f7tB1 ILE 57 H 0.19 0.65 0.45 -0.55 8.25 8.98 3f7tB1 ILE 57 HA 0.13 0.13 0.61 -0.75 4.18 4.29 3f7tB1 ILE 57 HB 0.16 0.09 -0.15 -0.04 1.89 1.95 3f7tB1 ILE 57 HG12 0.19 0.06 -0.26 -0.04 1.49 1.44 3f7tB1 ILE 57 HG13 0.12 -0.11 -0.07 -0.04 1.21 1.12 3f7tB1 ILE 57 HG23 0.12 -0.05 -0.48 -0.04 0.93 0.49 3f7tB1 ILE 57 HD13 0.21 0.08 -0.31 -0.04 0.88 0.81 3f7tB1 GLU 58 H 0.10 0.13 0.17 -0.55 8.60 8.44 3f7tB1 GLU 58 HA 0.13 0.16 1.02 -0.75 4.29 4.84 3f7tB1 GLU 58 HB2 0.08 0.02 0.07 -0.04 2.09 2.22 3f7tB1 GLU 58 HB3 0.07 0.04 0.03 -0.04 1.99 2.09 3f7tB1 GLU 58 HG2 0.07 0.03 0.01 -0.04 2.34 2.42 3f7tB1 GLU 58 HG3 0.10 -0.00 0.09 -0.04 2.34 2.49 3f7tB1 GLN 59 H 0.07 0.09 0.15 -0.55 8.47 8.23 3f7tB1 GLN 59 HA 0.05 0.22 0.88 -0.75 4.36 4.75 3f7tB1 GLN 59 HB2 0.03 -0.01 0.11 -0.04 2.15 2.25 3f7tB1 GLN 59 HB3 0.03 -0.01 0.04 -0.04 2.02 2.03 3f7tB1 GLN 59 HG2 0.04 -0.04 -0.04 -0.04 2.40 2.32 3f7tB1 GLN 59 HG3 0.03 0.08 -0.01 -0.04 2.39 2.45 3f7tB1 GLN 59 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 3f7tB1 GLN 59 HE22 0.02 -0.03 0.03 -0.04 7.69 7.67 3f7tB1 ILE 60 H 0.04 0.21 0.07 -0.55 8.25 8.03 3f7tB1 ILE 60 HA 0.03 0.08 0.31 -0.75 4.18 3.85 3f7tB1 ILE 60 HB 0.03 -0.01 0.01 -0.04 1.89 1.88 3f7tB1 ILE 60 HG12 0.11 0.03 -0.10 -0.04 1.49 1.49 3f7tB1 ILE 60 HG13 0.09 -0.09 -0.05 -0.04 1.21 1.12 3f7tB1 ILE 60 HG23 0.00 0.05 -0.15 -0.04 0.93 0.79 3f7tB1 ILE 60 HD13 0.16 -0.00 -0.08 -0.04 0.88 0.92 3f7tB1 SER 61 H 0.01 -0.06 -0.48 -0.55 8.46 7.39 3f7tB1 SER 61 HA -0.01 0.13 0.38 -0.75 4.49 4.24 3f7tB1 SER 61 HB2 0.01 -0.01 -0.12 -0.04 3.95 3.78 3f7tB1 SER 61 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 3f7tB1 GLU 62 H 0.02 0.50 -0.22 -0.55 8.60 8.34 3f7tB1 GLU 62 HA 0.01 0.08 0.29 -0.75 4.29 3.92 3f7tB1 GLU 62 HB2 0.08 -0.01 -0.02 -0.04 2.09 2.10 3f7tB1 GLU 62 HB3 0.07 0.02 0.08 -0.04 1.99 2.12 3f7tB1 GLU 62 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 3f7tB1 GLU 62 HG3 0.04 -0.00 0.13 -0.04 2.34 2.47 3f7tB1 VAL 63 H -0.07 0.20 -0.54 -0.55 8.24 7.29 3f7tB1 VAL 63 HA -0.59 0.09 0.51 -0.75 4.13 3.38 3f7tB1 VAL 63 HB -0.16 0.13 0.01 -0.04 2.12 2.05 3f7tB1 VAL 63 HG13 -0.52 0.03 -0.16 -0.04 0.97 0.29 3f7tB1 VAL 63 HG23 -0.04 -0.06 -0.14 -0.04 0.95 0.68 3f7tB1 PRO 64 HA -0.11 0.12 0.63 -0.51 4.44 4.57 3f7tB1 PRO 64 HB2 -0.07 0.11 0.01 -0.04 2.28 2.29 3f7tB1 PRO 64 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 3f7tB1 PRO 64 HG2 -0.09 0.06 0.03 -0.04 2.03 1.99 3f7tB1 PRO 64 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 3f7tB1 PRO 64 HD2 -0.82 0.04 0.16 -0.04 3.68 3.01 3f7tB1 PRO 64 HD3 -0.71 0.15 0.27 -0.04 3.65 3.32 3f7tB1 ASP 65 H -0.07 0.05 0.16 -0.55 8.40 7.99 3f7tB1 ASP 65 HA -0.08 0.12 0.49 -0.75 4.63 4.41 3f7tB1 ASP 65 HB2 -0.04 -0.03 0.15 -0.04 2.71 2.75 3f7tB1 ASP 65 HB3 -0.04 0.03 0.05 -0.04 2.70 2.70 3f7tB1 GLY 66 H -0.07 0.78 0.38 -0.55 8.43 8.97 3f7tB1 GLY 66 HA2 -0.06 -0.04 0.30 -0.51 4.01 3.70 3f7tB1 GLY 66 HA3 -0.04 0.03 0.45 -0.51 4.01 3.94 3f7tB1 ALA 67 H -0.12 0.25 -0.14 -0.55 8.40 7.84 3f7tB1 ALA 67 HA -0.04 0.17 0.65 -0.75 4.34 4.37 3f7tB1 ALA 67 HB3 -0.19 0.00 0.03 -0.04 1.41 1.20 3f7tB1 ILE 68 H -0.01 0.23 0.23 -0.55 8.25 8.15 3f7tB1 ILE 68 HA -0.18 0.28 1.00 -0.75 4.18 4.53 3f7tB1 ILE 68 HB -0.06 0.02 0.20 -0.04 1.89 2.00 3f7tB1 ILE 68 HG12 -0.77 -0.03 0.01 -0.04 1.49 0.66 3f7tB1 ILE 68 HG13 -0.33 0.00 -0.04 -0.04 1.21 0.81 3f7tB1 ILE 68 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 3f7tB1 ILE 68 HD13 -0.25 0.02 0.05 -0.04 0.88 0.66 3f7tB1 LEU 69 H -0.17 0.79 0.40 -0.55 8.37 8.84 3f7tB1 LEU 69 HA 0.00 0.26 0.98 -0.75 4.35 4.84 3f7tB1 LEU 69 HB2 -0.12 0.06 -0.27 -0.04 1.64 1.27 3f7tB1 LEU 69 HB3 -0.22 -0.04 -0.04 -0.04 1.64 1.30 3f7tB1 LEU 69 HG -0.05 0.04 -0.17 -0.04 1.64 1.41 3f7tB1 LEU 69 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.56 3f7tB1 LEU 69 HD23 0.07 -0.02 -0.23 -0.04 0.89 0.67 3f7tB1 ILE 70 H -0.01 0.59 0.35 -0.55 8.25 8.63 3f7tB1 ILE 70 HA -0.11 0.38 1.15 -0.75 4.18 4.86 3f7tB1 ILE 70 HB 0.02 -0.06 0.07 -0.04 1.89 1.88 3f7tB1 ILE 70 HG12 0.13 0.01 -0.26 -0.04 1.49 1.33 3f7tB1 ILE 70 HG13 0.03 0.10 -0.24 -0.04 1.21 1.07 3f7tB1 ILE 70 HG23 0.06 0.00 -0.15 -0.04 0.93 0.81 3f7tB1 ILE 70 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.68 3f7tB1 PHE 71 H -0.11 0.48 0.37 -0.55 8.34 8.52 3f7tB1 PHE 71 HA 0.07 0.11 0.79 -0.75 4.62 4.83 3f7tB1 PHE 71 HB2 0.04 -0.14 0.19 -0.04 3.15 3.20 3f7tB1 PHE 71 HB3 0.05 -0.03 -0.02 -0.04 3.06 3.02 3f7tB1 PHE 71 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 3f7tB1 PHE 71 HE2 0.00 0.04 -0.12 -0.04 7.38 7.25 3f7tB1 PHE 71 HZ -0.01 0.10 -0.08 -0.04 7.32 7.28 3f7tB1 SER 72 H 0.25 0.21 0.14 -0.55 8.46 8.51 3f7tB1 SER 72 HA 0.12 0.11 0.18 -0.75 4.49 4.15 3f7tB1 SER 72 HB2 0.19 0.14 0.15 -0.04 3.95 4.38 3f7tB1 SER 72 HB3 0.31 0.38 -0.05 -0.04 3.93 4.53 3f7tB1 ALA 73 H -0.15 0.60 0.26 -0.55 8.40 8.57 3f7tB1 ALA 73 HA -0.08 0.30 0.23 -0.75 4.34 4.04 3f7tB1 ALA 73 HB3 -0.24 -0.03 0.13 -0.04 1.41 1.22 3f7tB1 HIS 74 H -0.14 0.14 -0.45 -0.55 8.41 7.42 3f7tB1 HIS 74 HA 0.03 -0.03 0.31 -0.75 4.63 4.19 3f7tB1 HIS 74 HB2 -0.00 0.20 -0.10 -0.04 3.26 3.32 3f7tB1 HIS 74 HB3 0.11 -0.18 -0.01 -0.04 3.20 3.08 3f7tB1 HIS 74 HD2 0.07 -0.09 0.01 -0.04 6.97 6.91 3f7tB1 HIS 74 HE1 -0.26 0.20 -0.32 -0.04 7.75 7.32 3f7tB1 GLY 75 H 0.09 0.16 -0.30 -0.55 8.43 7.83 3f7tB1 GLY 75 HA2 0.04 0.06 0.20 -0.51 4.01 3.80 3f7tB1 GLY 75 HA3 0.10 0.13 0.46 -0.51 4.01 4.19 3f7tB1 VAL 76 H 0.05 0.30 0.14 -0.55 8.24 8.19 3f7tB1 VAL 76 HA -0.09 0.18 0.90 -0.75 4.13 4.37 3f7tB1 VAL 76 HB -0.33 -0.06 0.03 -0.04 2.12 1.72 3f7tB1 VAL 76 HG13 -0.37 -0.01 -0.17 -0.04 0.97 0.38 3f7tB1 VAL 76 HG23 -0.79 0.04 -0.15 -0.04 0.95 0.00 3f7tB1 SER 77 H -0.12 0.07 0.12 -0.55 8.46 7.98 3f7tB1 SER 77 HA -0.15 0.35 0.39 -0.75 4.49 4.33 3f7tB1 SER 77 HB2 -0.08 0.11 0.24 -0.04 3.95 4.18 3f7tB1 SER 77 HB3 -0.08 0.16 0.12 -0.04 3.93 4.10 3f7tB1 GLN 78 H -0.10 0.63 0.18 -0.55 8.47 8.63 3f7tB1 GLN 78 HA -0.07 0.07 0.59 -0.75 4.36 4.19 3f7tB1 GLN 78 HB2 -0.06 0.15 0.16 -0.04 2.15 2.36 3f7tB1 GLN 78 HB3 -0.05 -0.00 -0.00 -0.04 2.02 1.93 3f7tB1 GLN 78 HG2 -0.09 0.04 0.12 -0.04 2.40 2.43 3f7tB1 GLN 78 HG3 -0.06 0.06 0.06 -0.04 2.39 2.40 3f7tB1 GLN 78 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 3f7tB1 GLN 78 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 3f7tB1 ALA 79 H -0.06 0.16 -0.09 -0.55 8.40 7.87 3f7tB1 ALA 79 HA -0.03 0.15 0.43 -0.75 4.34 4.14 3f7tB1 ALA 79 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 3f7tB1 VAL 80 H -0.08 0.05 -0.30 -0.55 8.24 7.36 3f7tB1 VAL 80 HA -0.02 0.09 0.45 -0.75 4.13 3.88 3f7tB1 VAL 80 HB -0.18 0.02 0.07 -0.04 2.12 1.99 3f7tB1 VAL 80 HG13 -0.17 0.01 -0.20 -0.04 0.97 0.57 3f7tB1 VAL 80 HG23 -0.05 0.00 0.02 -0.04 0.95 0.88 3f7tB1 ARG 81 H -0.15 0.51 -0.11 -0.55 8.46 8.16 3f7tB1 ARG 81 HA 0.12 0.01 0.47 -0.75 4.34 4.18 3f7tB1 ARG 81 HB2 -0.14 -0.01 0.05 -0.04 1.90 1.75 3f7tB1 ARG 81 HB3 -0.05 0.08 0.17 -0.04 1.80 1.96 3f7tB1 ARG 81 HG2 0.04 0.05 -0.21 -0.04 1.67 1.51 3f7tB1 ARG 81 HG3 0.15 -0.03 -0.04 -0.04 1.67 1.71 3f7tB1 ARG 81 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 3f7tB1 ARG 81 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 3f7tB1 ASN 82 H -0.01 0.65 -0.23 -0.55 8.53 8.39 3f7tB1 ASN 82 HA 0.01 0.05 0.49 -0.75 4.76 4.56 3f7tB1 ASN 82 HB2 -0.01 0.05 0.10 -0.04 2.88 2.97 3f7tB1 ASN 82 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.74 3f7tB1 ASN 82 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.88 3f7tB1 ASN 82 HD22 -0.02 -0.04 -0.12 -0.04 7.74 7.52 3f7tB1 GLU 83 H 0.01 0.46 -0.14 -0.55 8.60 8.38 3f7tB1 GLU 83 HA 0.00 0.05 0.60 -0.75 4.29 4.19 3f7tB1 GLU 83 HB2 0.00 -0.01 0.10 -0.04 2.09 2.15 3f7tB1 GLU 83 HB3 0.01 0.04 0.21 -0.04 1.99 2.21 3f7tB1 GLU 83 HG2 0.03 0.02 -0.34 -0.04 2.34 2.01 3f7tB1 GLU 83 HG3 0.01 0.02 -0.11 -0.04 2.34 2.22 3f7tB1 ALA 84 H 0.09 0.50 -0.18 -0.55 8.40 8.27 3f7tB1 ALA 84 HA 0.02 0.03 0.41 -0.75 4.34 4.04 3f7tB1 ALA 84 HB3 0.16 0.00 -0.01 -0.04 1.41 1.53 3f7tB1 LYS 85 H 0.04 0.34 -0.23 -0.55 8.42 8.02 3f7tB1 LYS 85 HA -0.02 0.12 0.61 -0.75 4.32 4.27 3f7tB1 LYS 85 HB2 0.01 0.06 0.15 -0.04 1.87 2.04 3f7tB1 LYS 85 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.73 3f7tB1 LYS 85 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 3f7tB1 LYS 85 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 3f7tB1 LYS 85 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 3f7tB1 LYS 85 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3f7tB1 LYS 85 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 3f7tB1 LYS 85 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.92 3f7tB1 SER 86 H -0.00 0.32 -0.24 -0.55 8.46 7.99 3f7tB1 SER 86 HA -0.01 0.02 0.48 -0.75 4.49 4.23 3f7tB1 SER 86 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 3f7tB1 SER 86 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 3f7tB1 ARG 87 H -0.02 0.21 -0.78 -0.55 8.46 7.32 3f7tB1 ARG 87 HA -0.03 0.06 0.67 -0.75 4.34 4.29 3f7tB1 ARG 87 HB2 -0.04 0.17 -0.00 -0.04 1.90 1.99 3f7tB1 ARG 87 HB3 -0.05 -0.06 -0.13 -0.04 1.80 1.52 3f7tB1 ARG 87 HG2 -0.02 0.03 -0.18 -0.04 1.67 1.47 3f7tB1 ARG 87 HG3 -0.02 -0.08 -0.13 -0.04 1.67 1.40 3f7tB1 ARG 87 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.08 3f7tB1 ARG 87 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.00 3f7tB1 ASP 88 H -0.04 0.10 0.08 -0.55 8.40 7.99 3f7tB1 ASP 88 HA -0.05 0.16 0.59 -0.75 4.63 4.58 3f7tB1 ASP 88 HB2 -0.04 0.04 0.14 -0.04 2.71 2.81 3f7tB1 ASP 88 HB3 -0.05 -0.08 0.29 -0.04 2.70 2.82 3f7tB1 LEU 89 H -0.08 0.61 0.15 -0.55 8.37 8.50 3f7tB1 LEU 89 HA -0.12 0.14 0.74 -0.75 4.35 4.36 3f7tB1 LEU 89 HB2 -0.11 0.09 -0.15 -0.04 1.64 1.43 3f7tB1 LEU 89 HB3 -0.15 0.02 -0.15 -0.04 1.64 1.32 3f7tB1 LEU 89 HG -0.09 -0.16 -0.71 -0.04 1.64 0.65 3f7tB1 LEU 89 HD13 -0.08 0.00 -0.17 -0.04 0.93 0.65 3f7tB1 LEU 89 HD23 -0.15 0.00 -0.13 -0.04 0.89 0.57 3f7tB1 THR 90 H -0.18 0.65 0.21 -0.55 8.28 8.41 3f7tB1 THR 90 HA -0.27 0.11 0.87 -0.75 4.39 4.35 3f7tB1 THR 90 HB -0.29 -0.00 0.17 -0.04 4.32 4.16 3f7tB1 THR 90 HG23 -0.50 -0.01 -0.09 -0.04 1.22 0.58 3f7tB1 VAL 91 H -0.39 0.21 0.10 -0.55 8.24 7.61 3f7tB1 VAL 91 HA -0.41 0.38 1.25 -0.75 4.13 4.59 3f7tB1 VAL 91 HB -0.51 0.00 -0.03 -0.04 2.12 1.54 3f7tB1 VAL 91 HG13 -0.21 0.00 -0.20 -0.04 0.97 0.52 3f7tB1 VAL 91 HG23 -0.61 -0.03 -0.23 -0.04 0.95 0.04 3f7tB1 PHE 92 H -0.21 0.62 0.36 -0.55 8.34 8.55 3f7tB1 PHE 92 HA -0.09 0.14 0.78 -0.75 4.62 4.70 3f7tB1 PHE 92 HB2 -0.08 -0.00 0.02 -0.04 3.15 3.05 3f7tB1 PHE 92 HB3 -0.04 -0.03 -0.00 -0.04 3.06 2.95 3f7tB1 PHE 92 HD2 -0.06 -0.04 -0.06 -0.04 7.28 7.09 3f7tB1 PHE 92 HE2 -0.13 -0.00 -0.09 -0.04 7.38 7.12 3f7tB1 PHE 92 HZ 0.13 0.06 -0.10 -0.04 7.32 7.37 3f7tB1 ASP 93 H 0.12 0.24 0.10 -0.55 8.40 8.31 3f7tB1 ASP 93 HA 0.12 0.03 0.90 -0.75 4.63 4.93 3f7tB1 ASP 93 HB2 0.14 0.06 -0.07 -0.04 2.71 2.80 3f7tB1 ASP 93 HB3 0.09 0.05 0.17 -0.04 2.70 2.97 3f7tB1 ALA 94 H 0.12 0.52 0.21 -0.55 8.40 8.70 3f7tB1 ALA 94 HA 0.03 0.16 0.62 -0.75 4.34 4.40 3f7tB1 ALA 94 HB3 0.04 0.01 0.07 -0.04 1.41 1.48 3f7tB1 THR 95 H 0.08 -0.00 -0.35 -0.55 8.28 7.46 3f7tB1 THR 95 HA -0.02 0.04 0.27 -0.75 4.39 3.92 3f7tB1 THR 95 HB -0.03 0.03 -0.10 -0.04 4.32 4.18 3f7tB1 THR 95 HG23 -0.14 0.04 -0.19 -0.04 1.22 0.88 3f7tB1 CYS 96 H -0.09 0.40 0.33 -0.55 8.50 8.60 3f7tB1 CYS 96 HA -0.16 0.21 0.48 -0.75 4.58 4.36 3f7tB1 CYS 96 HB2 -0.06 0.06 0.23 -0.04 2.97 3.16 3f7tB1 CYS 96 HB3 -0.07 -0.06 0.24 -0.04 2.97 3.03 3f7tB1 PRO 97 HA -0.24 0.13 0.49 -0.51 4.44 4.31 3f7tB1 PRO 97 HB2 -0.90 -0.05 0.04 -0.04 2.28 1.33 3f7tB1 PRO 97 HB3 -0.36 0.11 0.11 -0.04 2.02 1.83 3f7tB1 PRO 97 HG2 -1.40 0.04 0.09 -0.04 2.03 0.72 3f7tB1 PRO 97 HG3 -0.41 0.18 0.10 -0.04 2.03 1.86 3f7tB1 PRO 97 HD2 -1.01 -0.05 0.23 -0.04 3.68 2.81 3f7tB1 PRO 97 HD3 -0.37 0.36 0.25 -0.04 3.65 3.85 3f7tB1 LEU 98 H -0.18 0.02 -0.35 -0.55 8.37 7.30 3f7tB1 LEU 98 HA -0.02 0.18 0.46 -0.75 4.35 4.22 3f7tB1 LEU 98 HB2 0.07 -0.11 0.12 -0.04 1.64 1.68 3f7tB1 LEU 98 HB3 0.06 0.05 0.09 -0.04 1.64 1.80 3f7tB1 LEU 98 HG 0.16 0.06 0.09 -0.04 1.64 1.91 3f7tB1 LEU 98 HD13 0.19 0.04 -0.04 -0.04 0.93 1.07 3f7tB1 LEU 98 HD23 0.44 -0.04 0.09 -0.04 0.89 1.34 3f7tB1 VAL 99 H -0.13 0.32 -0.22 -0.55 8.24 7.66 3f7tB1 VAL 99 HA -0.09 0.11 0.81 -0.75 4.13 4.20 3f7tB1 VAL 99 HB -0.16 0.13 0.16 -0.04 2.12 2.20 3f7tB1 VAL 99 HG13 -0.25 0.06 -0.08 -0.04 0.97 0.66 3f7tB1 VAL 99 HG23 -0.03 -0.04 0.07 -0.04 0.95 0.91 3f7tB1 THR 100 H -0.24 0.42 -0.02 -0.55 8.28 7.89 3f7tB1 THR 100 HA -0.42 0.03 0.42 -0.75 4.39 3.66 3f7tB1 THR 100 HB -0.14 0.10 0.09 -0.04 4.32 4.33 3f7tB1 THR 100 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 3f7tB1 LYS 101 H -0.10 0.40 -0.31 -0.55 8.42 7.85 3f7tB1 LYS 101 HA -0.03 0.07 0.47 -0.75 4.32 4.07 3f7tB1 LYS 101 HB2 -0.03 0.07 0.12 -0.04 1.87 1.98 3f7tB1 LYS 101 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 3f7tB1 LYS 101 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 3f7tB1 LYS 101 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 3f7tB1 LYS 101 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 3f7tB1 LYS 101 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 3f7tB1 LYS 101 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3f7tB1 LYS 101 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 3f7tB1 VAL 102 H -0.04 0.26 -0.22 -0.55 8.24 7.69 3f7tB1 VAL 102 HA 0.01 0.08 0.59 -0.75 4.13 4.05 3f7tB1 VAL 102 HB 0.07 0.08 0.18 -0.04 2.12 2.40 3f7tB1 VAL 102 HG13 0.04 0.00 -0.01 -0.04 0.97 0.96 3f7tB1 VAL 102 HG23 0.00 0.04 0.19 -0.04 0.95 1.14 3f7tB1 HIS 103 H 0.09 0.49 -0.02 -0.55 8.41 8.41 3f7tB1 HIS 103 HA -0.02 0.01 0.38 -0.75 4.63 4.25 3f7tB1 HIS 103 HB2 -0.02 0.20 0.17 -0.04 3.26 3.56 3f7tB1 HIS 103 HB3 -0.02 0.01 -0.08 -0.04 3.20 3.06 3f7tB1 HIS 103 HD2 -0.02 -0.08 -0.04 -0.04 6.97 6.79 3f7tB1 HIS 103 HE1 -0.04 -0.16 -0.08 -0.04 7.75 7.43 3f7tB1 MET 104 H 0.06 0.46 -0.32 -0.55 8.47 8.12 3f7tB1 MET 104 HA 0.02 0.03 0.51 -0.75 4.52 4.33 3f7tB1 MET 104 HB2 0.00 0.13 0.14 -0.04 2.15 2.39 3f7tB1 MET 104 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.02 3f7tB1 MET 104 HG2 0.01 -0.03 0.03 -0.04 2.63 2.61 3f7tB1 MET 104 HG3 0.02 0.16 0.06 -0.04 2.56 2.77 3f7tB1 MET 104 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 3f7tB1 GLU 105 H 0.01 0.33 -0.24 -0.55 8.60 8.15 3f7tB1 GLU 105 HA -0.01 0.07 0.58 -0.75 4.29 4.17 3f7tB1 GLU 105 HB2 -0.02 0.06 0.16 -0.04 2.09 2.25 3f7tB1 GLU 105 HB3 -0.03 0.01 0.02 -0.04 1.99 1.94 3f7tB1 GLU 105 HG2 -0.02 0.15 0.10 -0.04 2.34 2.53 3f7tB1 GLU 105 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.24 3f7tB1 VAL 106 H 0.02 0.45 -0.08 -0.55 8.24 8.08 3f7tB1 VAL 106 HA 0.05 0.04 0.45 -0.75 4.13 3.91 3f7tB1 VAL 106 HB -0.00 0.11 0.09 -0.04 2.12 2.28 3f7tB1 VAL 106 HG13 0.10 0.03 -0.27 -0.04 0.97 0.79 3f7tB1 VAL 106 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 3f7tB1 ALA 107 H -0.01 0.57 -0.09 -0.55 8.40 8.32 3f7tB1 ALA 107 HA -0.11 0.10 0.55 -0.75 4.34 4.13 3f7tB1 ALA 107 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 3f7tB1 ARG 108 H -0.03 0.49 -0.14 -0.55 8.46 8.23 3f7tB1 ARG 108 HA -0.04 0.00 0.52 -0.75 4.34 4.07 3f7tB1 ARG 108 HB2 -0.02 0.15 0.24 -0.04 1.90 2.23 3f7tB1 ARG 108 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.79 3f7tB1 ARG 108 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 3f7tB1 ARG 108 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.63 3f7tB1 ARG 108 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 3f7tB1 ARG 108 HD3 -0.02 0.16 0.03 -0.04 3.22 3.36 3f7tB1 ALA 109 H -0.01 0.51 -0.17 -0.55 8.40 8.18 3f7tB1 ALA 109 HA -0.00 0.02 0.51 -0.75 4.34 4.11 3f7tB1 ALA 109 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 3f7tB1 SER 110 H -0.15 0.62 -0.06 -0.55 8.46 8.31 3f7tB1 SER 110 HA -0.82 -0.00 0.46 -0.75 4.49 3.38 3f7tB1 SER 110 HB2 -0.74 0.09 0.22 -0.04 3.95 3.48 3f7tB1 SER 110 HB3 -0.32 0.20 0.26 -0.04 3.93 4.03 3f7tB1 ARG 111 H -0.14 0.56 -0.18 -0.55 8.46 8.15 3f7tB1 ARG 111 HA -0.10 -0.03 0.41 -0.75 4.34 3.87 3f7tB1 ARG 111 HB2 -0.06 0.18 0.22 -0.04 1.90 2.19 3f7tB1 ARG 111 HB3 -0.05 -0.04 -0.01 -0.04 1.80 1.66 3f7tB1 ARG 111 HG2 -0.07 -0.06 0.06 -0.04 1.67 1.57 3f7tB1 ARG 111 HG3 -0.08 0.07 0.07 -0.04 1.67 1.69 3f7tB1 ARG 111 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 3f7tB1 ARG 111 HD3 -0.04 -0.05 0.00 -0.04 3.22 3.09 3f7tB1 ARG 112 H -0.05 0.37 -0.22 -0.55 8.46 8.01 3f7tB1 ARG 112 HA -0.03 0.06 0.52 -0.75 4.34 4.14 3f7tB1 ARG 112 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 3f7tB1 ARG 112 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 3f7tB1 ARG 112 HG2 -0.02 -0.05 -0.00 -0.04 1.67 1.55 3f7tB1 ARG 112 HG3 -0.03 0.24 0.11 -0.04 1.67 1.96 3f7tB1 ARG 112 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 3f7tB1 ARG 112 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3f7tB1 GLY 113 H -0.07 0.41 -0.68 -0.55 8.43 7.55 3f7tB1 GLY 113 HA2 -0.00 -0.07 0.26 -0.51 4.01 3.68 3f7tB1 GLY 113 HA3 0.00 -0.01 0.41 -0.51 4.01 3.90 3f7tB1 GLU 114 H 0.04 0.42 -0.23 -0.55 8.60 8.28 3f7tB1 GLU 114 HA 0.04 0.12 0.78 -0.75 4.29 4.47 3f7tB1 GLU 114 HB2 0.03 -0.06 0.02 -0.04 2.09 2.04 3f7tB1 GLU 114 HB3 0.02 0.05 -0.16 -0.04 1.99 1.85 3f7tB1 GLU 114 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 3f7tB1 GLU 114 HG3 0.01 0.16 -0.28 -0.04 2.34 2.19 3f7tB1 GLU 115 H 0.02 0.24 0.25 -0.55 8.60 8.56 3f7tB1 GLU 115 HA -0.12 0.07 0.55 -0.75 4.29 4.03 3f7tB1 GLU 115 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 3f7tB1 GLU 115 HB3 0.09 -0.01 0.02 -0.04 1.99 2.05 3f7tB1 GLU 115 HG2 0.02 -0.00 -0.25 -0.04 2.34 2.07 3f7tB1 GLU 115 HG3 0.04 0.10 0.11 -0.04 2.34 2.54 3f7tB1 SER 116 H -0.42 0.68 0.46 -0.55 8.46 8.64 3f7tB1 SER 116 HA -0.04 0.29 1.02 -0.75 4.49 5.01 3f7tB1 SER 116 HB2 -0.27 -0.05 0.11 -0.04 3.95 3.70 3f7tB1 SER 116 HB3 -0.06 -0.10 -0.13 -0.04 3.93 3.61 3f7tB1 ILE 117 H 0.02 0.63 0.35 -0.55 8.25 8.69 3f7tB1 ILE 117 HA 0.02 0.21 1.06 -0.75 4.18 4.71 3f7tB1 ILE 117 HB 0.06 0.04 0.12 -0.04 1.89 2.07 3f7tB1 ILE 117 HG12 0.08 -0.02 -0.14 -0.04 1.49 1.37 3f7tB1 ILE 117 HG13 0.06 -0.04 -0.48 -0.04 1.21 0.71 3f7tB1 ILE 117 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 3f7tB1 ILE 117 HD13 -0.20 0.01 -0.16 -0.04 0.88 0.49 3f7tB1 LEU 118 H -0.01 0.60 0.27 -0.55 8.37 8.68 3f7tB1 LEU 118 HA 0.04 0.16 0.83 -0.75 4.35 4.63 3f7tB1 LEU 118 HB2 -0.03 0.05 -0.04 -0.04 1.64 1.58 3f7tB1 LEU 118 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 3f7tB1 LEU 118 HG -0.01 0.02 -0.19 -0.04 1.64 1.43 3f7tB1 LEU 118 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3f7tB1 LEU 118 HD23 0.01 0.01 -0.35 -0.04 0.89 0.52 3f7tB1 ILE 119 H 0.06 0.69 0.38 -0.55 8.25 8.82 3f7tB1 ILE 119 HA -0.03 0.34 0.96 -0.75 4.18 4.70 3f7tB1 ILE 119 HB 0.01 -0.16 0.24 -0.04 1.89 1.94 3f7tB1 ILE 119 HG12 -0.05 0.03 -0.11 -0.04 1.49 1.33 3f7tB1 ILE 119 HG13 0.07 0.16 0.01 -0.04 1.21 1.40 3f7tB1 ILE 119 HG23 -0.06 -0.02 -0.07 -0.04 0.93 0.74 3f7tB1 ILE 119 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.62 3f7tB1 GLY 120 H -0.10 0.67 0.30 -0.55 8.43 8.75 3f7tB1 GLY 120 HA2 -0.28 -0.06 0.50 -0.51 4.01 3.66 3f7tB1 GLY 120 HA3 -0.11 -0.00 0.19 -0.51 4.01 3.58 3f7tB1 HIS 121 H -0.08 0.04 0.12 -0.55 8.41 7.95 3f7tB1 HIS 121 HA 0.02 0.24 0.97 -0.75 4.63 5.11 3f7tB1 HIS 121 HB2 0.07 -0.12 0.13 -0.04 3.26 3.30 3f7tB1 HIS 121 HB3 0.05 0.15 0.02 -0.04 3.20 3.37 3f7tB1 HIS 121 HD2 0.02 -0.10 -0.03 -0.04 6.97 6.81 3f7tB1 HIS 121 HE1 0.01 0.08 -0.03 -0.04 7.75 7.77 3f7tB1 ALA 122 H 0.10 0.20 0.11 -0.55 8.40 8.26 3f7tB1 ALA 122 HA 0.05 -0.00 0.30 -0.75 4.34 3.94 3f7tB1 ALA 122 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 3f7tB1 GLY 123 H 0.04 0.14 0.12 -0.55 8.43 8.18 3f7tB1 GLY 123 HA2 0.02 0.04 0.30 -0.51 4.01 3.85 3f7tB1 GLY 123 HA3 0.03 0.16 0.44 -0.51 4.01 4.12 3f7tB1 HIS 124 H 0.16 0.37 -0.29 -0.55 8.41 8.10 3f7tB1 HIS 124 HA -0.01 0.19 0.67 -0.75 4.63 4.73 3f7tB1 HIS 124 HB2 0.07 0.18 0.12 -0.04 3.26 3.60 3f7tB1 HIS 124 HB3 0.05 -0.18 0.17 -0.04 3.20 3.20 3f7tB1 HIS 124 HD2 0.08 0.08 0.08 -0.04 6.97 7.17 3f7tB1 HIS 124 HE1 0.15 0.01 0.10 -0.04 7.75 7.96 3f7tB1 PRO 125 HA -0.05 0.13 0.44 -0.51 4.44 4.45 3f7tB1 PRO 125 HB2 -0.22 0.09 -0.04 -0.04 2.28 2.07 3f7tB1 PRO 125 HB3 -0.52 0.11 0.12 -0.04 2.02 1.69 3f7tB1 PRO 125 HG2 -0.29 -0.12 0.12 -0.04 2.03 1.70 3f7tB1 PRO 125 HG3 -0.53 0.08 0.10 -0.04 2.03 1.64 3f7tB1 PRO 125 HD2 -0.75 0.04 0.31 -0.04 3.68 3.24 3f7tB1 PRO 125 HD3 -0.26 0.29 0.25 -0.04 3.65 3.89 3f7tB1 GLU 126 H 0.65 0.05 -0.19 -0.55 8.60 8.56 3f7tB1 GLU 126 HA 0.14 0.42 0.45 -0.75 4.29 4.55 3f7tB1 GLU 126 HB2 0.16 -0.05 0.17 -0.04 2.09 2.33 3f7tB1 GLU 126 HB3 -0.11 -0.10 0.08 -0.04 1.99 1.81 3f7tB1 GLU 126 HG2 0.05 0.02 -0.06 -0.04 2.34 2.30 3f7tB1 GLU 126 HG3 0.08 0.27 0.18 -0.04 2.34 2.83 3f7tB1 VAL 127 H 0.11 0.13 -0.30 -0.55 8.24 7.62 3f7tB1 VAL 127 HA 0.01 0.05 0.34 -0.75 4.13 3.77 3f7tB1 VAL 127 HB 0.07 0.14 0.10 -0.04 2.12 2.39 3f7tB1 VAL 127 HG13 0.01 0.02 -0.28 -0.04 0.97 0.68 3f7tB1 VAL 127 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.84 3f7tB1 GLU 128 H 0.04 0.50 -0.17 -0.55 8.60 8.43 3f7tB1 GLU 128 HA -0.01 0.07 0.36 -0.75 4.29 3.95 3f7tB1 GLU 128 HB2 0.00 -0.01 -0.02 -0.04 2.09 2.02 3f7tB1 GLU 128 HB3 -0.01 0.10 0.09 -0.04 1.99 2.13 3f7tB1 GLU 128 HG2 -0.03 -0.03 -0.15 -0.04 2.34 2.08 3f7tB1 GLU 128 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 3f7tB1 GLY 129 H 0.02 0.53 -0.37 -0.55 8.43 8.06 3f7tB1 GLY 129 HA2 -0.07 -0.10 0.07 -0.51 4.01 3.40 3f7tB1 GLY 129 HA3 0.03 0.10 -0.04 -0.51 4.01 3.58 3f7tB1 THR 130 H 0.02 0.51 -0.18 -0.55 8.28 8.08 3f7tB1 THR 130 HA -0.31 0.06 0.34 -0.75 4.39 3.72 3f7tB1 THR 130 HB 0.01 -0.01 0.09 -0.04 4.32 4.36 3f7tB1 THR 130 HG23 0.04 -0.00 -0.21 -0.04 1.22 1.01 3f7tB1 MET 131 H -0.04 0.66 -0.06 -0.55 8.47 8.49 3f7tB1 MET 131 HA -0.04 0.03 0.35 -0.75 4.52 4.10 3f7tB1 MET 131 HB2 -0.03 0.06 0.03 -0.04 2.15 2.16 3f7tB1 MET 131 HB3 -0.05 0.03 -0.02 -0.04 2.03 1.95 3f7tB1 MET 131 HG2 -0.06 -0.01 -0.10 -0.04 2.63 2.43 3f7tB1 MET 131 HG3 -0.03 0.01 0.01 -0.04 2.56 2.51 3f7tB1 MET 131 HE3 -0.06 0.01 -0.23 -0.04 2.10 1.77 3f7tB1 GLY 132 H -0.09 0.21 -0.89 -0.55 8.43 7.11 3f7tB1 GLY 132 HA2 -0.05 0.12 0.44 -0.51 4.01 4.00 3f7tB1 GLY 132 HA3 -0.08 -0.08 0.34 -0.51 4.01 3.68 3f7tB1 GLN 133 H -0.12 0.59 -0.50 -0.55 8.47 7.90 3f7tB1 GLN 133 HA -0.12 0.03 0.83 -0.75 4.36 4.35 3f7tB1 GLN 133 HB2 -0.10 0.06 0.05 -0.04 2.15 2.11 3f7tB1 GLN 133 HB3 -0.10 -0.02 0.15 -0.04 2.02 2.00 3f7tB1 GLN 133 HG2 -0.56 0.17 0.11 -0.04 2.40 2.07 3f7tB1 GLN 133 HG3 -0.46 -0.17 0.09 -0.04 2.39 1.82 3f7tB1 GLN 133 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.82 3f7tB1 GLN 133 HE22 -0.08 0.04 0.02 -0.04 7.69 7.63 3f7tB1 TYR 134 H 0.04 0.42 -0.23 -0.55 8.29 7.98 3f7tB1 TYR 134 HA -0.08 0.12 0.71 -0.75 4.56 4.56 3f7tB1 TYR 134 HB2 -0.10 -0.04 0.02 -0.04 3.06 2.89 3f7tB1 TYR 134 HB3 -0.10 0.07 0.10 -0.04 2.98 3.01 3f7tB1 TYR 134 HD2 -0.09 0.01 -0.26 -0.04 7.15 6.77 3f7tB1 TYR 134 HE2 -0.09 0.25 -0.14 -0.04 6.85 6.83 3f7tB1 SER 135 H -0.40 0.11 0.13 -0.55 8.46 7.76 3f7tB1 SER 135 HA -0.03 0.22 0.75 -0.75 4.49 4.68 3f7tB1 SER 135 HB2 -0.07 0.00 0.01 -0.04 3.95 3.85 3f7tB1 SER 135 HB3 -0.09 -0.01 -0.14 -0.04 3.93 3.65 3f7tB1 ASN 136 H -0.45 -0.00 0.02 -0.55 8.53 7.56 3f7tB1 ASN 136 HA -0.06 0.15 0.31 -0.75 4.76 4.40 3f7tB1 ASN 136 HB2 -0.27 0.08 0.14 -0.04 2.88 2.79 3f7tB1 ASN 136 HB3 -0.18 -0.05 0.19 -0.04 2.79 2.71 3f7tB1 ASN 136 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.96 3f7tB1 ASN 136 HD22 -0.10 0.41 0.14 -0.04 7.74 8.15 3f7tB1 PRO 137 HA 0.05 0.09 0.28 -0.51 4.44 4.34 3f7tB1 PRO 137 HB2 0.01 0.02 -0.05 -0.04 2.28 2.23 3f7tB1 PRO 137 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 3f7tB1 PRO 137 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 3f7tB1 PRO 137 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 3f7tB1 PRO 137 HD2 -0.01 0.04 0.19 -0.04 3.68 3.85 3f7tB1 PRO 137 HD3 -0.02 0.36 0.38 -0.04 3.65 4.33 3f7tB1 GLU 138 H 0.02 0.02 -0.33 -0.55 8.60 7.76 3f7tB1 GLU 138 HA 0.02 0.11 0.67 -0.75 4.29 4.35 3f7tB1 GLU 138 HB2 0.01 -0.01 0.01 -0.04 2.09 2.05 3f7tB1 GLU 138 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 3f7tB1 GLU 138 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 3f7tB1 GLU 138 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 3f7tB1 GLY 139 H 0.10 0.17 -0.33 -0.55 8.43 7.83 3f7tB1 GLY 139 HA2 0.06 0.18 0.70 -0.51 4.01 4.44 3f7tB1 GLY 139 HA3 0.18 -0.05 0.13 -0.51 4.01 3.76 3f7tB1 GLY 140 H -0.17 0.24 0.04 -0.55 8.43 7.99 3f7tB1 GLY 140 HA2 -0.35 0.06 0.30 -0.51 4.01 3.51 3f7tB1 GLY 140 HA3 -0.44 0.09 0.41 -0.51 4.01 3.56 3f7tB1 MET 141 H -0.76 0.27 0.11 -0.55 8.47 7.54 3f7tB1 MET 141 HA -0.76 0.21 0.91 -0.75 4.52 4.13 3f7tB1 MET 141 HB2 -0.47 0.01 0.08 -0.04 2.15 1.72 3f7tB1 MET 141 HB3 -0.30 -0.05 0.02 -0.04 2.03 1.67 3f7tB1 MET 141 HG2 -1.02 0.02 -0.05 -0.04 2.63 1.54 3f7tB1 MET 141 HG3 -0.09 0.12 0.06 -0.04 2.56 2.61 3f7tB1 MET 141 HE3 -0.17 0.05 -0.19 -0.04 2.10 1.74 3f7tB1 TYR 142 H -0.28 0.65 0.41 -0.55 8.29 8.52 3f7tB1 TYR 142 HA -0.08 0.16 0.91 -0.75 4.56 4.80 3f7tB1 TYR 142 HB2 -0.09 -0.02 0.02 -0.04 3.06 2.93 3f7tB1 TYR 142 HB3 -0.06 0.02 0.01 -0.04 2.98 2.91 3f7tB1 TYR 142 HD2 -0.11 0.02 -0.13 -0.04 7.15 6.89 3f7tB1 TYR 142 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.62 3f7tB1 LEU 143 H 0.07 0.20 0.19 -0.55 8.37 8.29 3f7tB1 LEU 143 HA 0.01 0.28 1.04 -0.75 4.35 4.92 3f7tB1 LEU 143 HB2 0.00 0.00 -0.02 -0.04 1.64 1.58 3f7tB1 LEU 143 HB3 0.02 -0.01 0.08 -0.04 1.64 1.69 3f7tB1 LEU 143 HG 0.00 -0.06 -0.15 -0.04 1.64 1.39 3f7tB1 LEU 143 HD13 0.02 -0.04 -0.22 -0.04 0.93 0.66 3f7tB1 LEU 143 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.63 3f7tB1 VAL 144 H 0.00 0.67 0.36 -0.55 8.24 8.72 3f7tB1 VAL 144 HA 0.01 0.16 0.91 -0.75 4.13 4.46 3f7tB1 VAL 144 HB -0.01 -0.09 -0.01 -0.04 2.12 1.97 3f7tB1 VAL 144 HG13 0.01 0.04 -0.31 -0.04 0.97 0.67 3f7tB1 VAL 144 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 3f7tB1 GLU 145 H 0.02 0.07 0.22 -0.55 8.60 8.36 3f7tB1 GLU 145 HA -0.03 0.19 1.18 -0.75 4.29 4.88 3f7tB1 GLU 145 HB2 0.06 0.01 -0.02 -0.04 2.09 2.10 3f7tB1 GLU 145 HB3 0.09 -0.03 0.13 -0.04 1.99 2.13 3f7tB1 GLU 145 HG2 0.02 0.14 -0.30 -0.04 2.34 2.16 3f7tB1 GLU 145 HG3 0.04 0.02 -0.03 -0.04 2.34 2.33 3f7tB1 SER 146 H 0.02 0.06 0.22 -0.55 8.46 8.21 3f7tB1 SER 146 HA 0.02 0.28 0.84 -0.75 4.49 4.88 3f7tB1 SER 146 HB2 0.04 0.08 0.12 -0.04 3.95 4.15 3f7tB1 SER 146 HB3 0.04 0.09 -0.13 -0.04 3.93 3.89 3f7tB1 PRO 147 HA 0.05 0.13 0.62 -0.51 4.44 4.73 3f7tB1 PRO 147 HB2 0.13 0.03 0.04 -0.04 2.28 2.43 3f7tB1 PRO 147 HB3 0.19 0.13 0.09 -0.04 2.02 2.38 3f7tB1 PRO 147 HG2 0.05 0.08 0.02 -0.04 2.03 2.14 3f7tB1 PRO 147 HG3 0.04 0.14 -0.22 -0.04 2.03 1.95 3f7tB1 PRO 147 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 3f7tB1 PRO 147 HD3 0.03 0.14 0.14 -0.04 3.65 3.92 3f7tB1 ASP 148 H 0.09 0.12 -0.15 -0.55 8.40 7.90 3f7tB1 ASP 148 HA 0.19 0.14 0.40 -0.75 4.63 4.62 3f7tB1 ASP 148 HB2 0.06 0.02 0.07 -0.04 2.71 2.82 3f7tB1 ASP 148 HB3 0.06 -0.06 -0.00 -0.04 2.70 2.65 3f7tB1 ASP 149 H 0.05 0.03 -0.27 -0.55 8.40 7.67 3f7tB1 ASP 149 HA 0.03 0.11 0.35 -0.75 4.63 4.37 3f7tB1 ASP 149 HB2 0.01 -0.00 0.18 -0.04 2.71 2.86 3f7tB1 ASP 149 HB3 0.01 0.13 0.08 -0.04 2.70 2.88 3f7tB1 VAL 150 H -0.01 0.24 -0.28 -0.55 8.24 7.64 3f7tB1 VAL 150 HA -0.07 0.04 0.40 -0.75 4.13 3.75 3f7tB1 VAL 150 HB -0.26 0.14 0.15 -0.04 2.12 2.11 3f7tB1 VAL 150 HG13 -0.60 -0.01 -0.37 -0.04 0.97 -0.05 3f7tB1 VAL 150 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.79 3f7tB1 TRP 151 H 0.08 0.33 -0.11 -0.55 7.97 7.72 3f7tB1 TRP 151 HA -0.12 0.11 0.37 -0.75 4.62 4.23 3f7tB1 TRP 151 HB2 -0.05 -0.00 0.09 -0.04 3.23 3.23 3f7tB1 TRP 151 HB3 -0.06 -0.01 0.10 -0.04 3.23 3.22 3f7tB1 TRP 151 HD1 -0.05 0.08 -0.06 -0.04 7.22 7.14 3f7tB1 TRP 151 HE1 -0.07 -0.07 0.01 -0.04 10.20 10.03 3f7tB1 TRP 151 HE3 -0.12 0.02 0.06 -0.04 7.59 7.51 3f7tB1 TRP 151 HZ2 -0.09 -0.02 -0.02 -0.04 7.44 7.27 3f7tB1 TRP 151 HZ3 -0.13 0.04 -0.01 -0.04 7.13 6.99 3f7tB1 TRP 151 HH2 -0.11 0.06 -0.18 -0.04 7.19 6.93 3f7tB1 LYS 152 H 0.06 0.21 -0.66 -0.55 8.42 7.47 3f7tB1 LYS 152 HA 0.07 0.17 0.80 -0.75 4.32 4.60 3f7tB1 LYS 152 HB2 0.05 0.02 0.04 -0.04 1.87 1.93 3f7tB1 LYS 152 HB3 0.03 -0.07 0.09 -0.04 1.79 1.80 3f7tB1 LYS 152 HG2 0.05 0.00 -0.03 -0.04 1.46 1.45 3f7tB1 LYS 152 HG3 0.10 -0.00 -0.22 -0.04 1.46 1.29 3f7tB1 LYS 152 HD2 0.05 -0.03 -0.10 -0.04 1.69 1.58 3f7tB1 LYS 152 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.60 3f7tB1 LYS 152 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 3f7tB1 LYS 152 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.93 3f7tB1 LEU 153 H -0.00 0.33 -0.16 -0.55 8.37 7.98 3f7tB1 LEU 153 HA -0.06 -0.04 0.46 -0.75 4.35 3.95 3f7tB1 LEU 153 HB2 0.01 0.14 0.19 -0.04 1.64 1.94 3f7tB1 LEU 153 HB3 0.11 -0.00 -0.05 -0.04 1.64 1.66 3f7tB1 LEU 153 HG -0.06 -0.06 -0.07 -0.04 1.64 1.41 3f7tB1 LEU 153 HD13 -0.08 -0.03 -0.17 -0.04 0.93 0.61 3f7tB1 LEU 153 HD23 -0.43 0.00 -0.08 -0.04 0.89 0.35 3f7tB1 THR 154 H -0.13 0.13 0.20 -0.55 8.28 7.92 3f7tB1 THR 154 HA -0.02 0.22 0.96 -0.75 4.39 4.80 3f7tB1 THR 154 HB -0.03 0.03 0.03 -0.04 4.32 4.31 3f7tB1 THR 154 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 3f7tB1 VAL 155 H -0.04 0.29 0.11 -0.55 8.24 8.05 3f7tB1 VAL 155 HA -0.21 0.10 0.63 -0.75 4.13 3.89 3f7tB1 VAL 155 HB -0.10 0.06 -0.11 -0.04 2.12 1.92 3f7tB1 VAL 155 HG13 -0.17 -0.02 -0.35 -0.04 0.97 0.38 3f7tB1 VAL 155 HG23 -0.42 0.01 -0.35 -0.04 0.95 0.15 3f7tB1 LYS 156 H 0.02 0.16 0.07 -0.55 8.42 8.12 3f7tB1 LYS 156 HA 0.01 0.12 0.66 -0.75 4.32 4.36 3f7tB1 LYS 156 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 3f7tB1 LYS 156 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 3f7tB1 LYS 156 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 3f7tB1 LYS 156 HG3 0.07 -0.08 0.03 -0.04 1.46 1.44 3f7tB1 LYS 156 HD2 0.05 0.08 0.03 -0.04 1.69 1.82 3f7tB1 LYS 156 HD3 0.04 -0.02 0.05 -0.04 1.68 1.71 3f7tB1 LYS 156 HE2 0.06 -0.13 0.01 -0.04 2.99 2.88 3f7tB1 LYS 156 HE3 0.10 0.01 0.00 -0.04 2.99 3.05 3f7tB1 ASN 157 H -0.01 0.13 -0.10 -0.55 8.53 8.01 3f7tB1 ASN 157 HA 0.01 0.17 0.82 -0.75 4.76 5.00 3f7tB1 ASN 157 HB2 0.01 0.09 -0.09 -0.04 2.88 2.85 3f7tB1 ASN 157 HB3 0.00 0.07 0.23 -0.04 2.79 3.05 3f7tB1 ASN 157 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 3f7tB1 ASN 157 HD22 0.01 0.09 0.03 -0.04 7.74 7.82 3f7tB1 GLU 158 H 0.02 0.26 -0.05 -0.55 8.60 8.27 3f7tB1 GLU 158 HA -0.12 0.13 0.27 -0.75 4.29 3.82 3f7tB1 GLU 158 HB2 0.25 0.06 0.05 -0.04 2.09 2.41 3f7tB1 GLU 158 HB3 0.09 -0.00 -0.03 -0.04 1.99 2.01 3f7tB1 GLU 158 HG2 0.08 -0.05 0.00 -0.04 2.34 2.33 3f7tB1 GLU 158 HG3 0.11 0.01 -0.15 -0.04 2.34 2.27 3f7tB1 GLU 159 H 0.01 -0.01 -0.52 -0.55 8.60 7.53 3f7tB1 GLU 159 HA 0.03 0.13 0.61 -0.75 4.29 4.30 3f7tB1 GLU 159 HB2 0.01 -0.00 -0.04 -0.04 2.09 2.02 3f7tB1 GLU 159 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 3f7tB1 GLU 159 HG2 0.02 -0.10 -0.04 -0.04 2.34 2.19 3f7tB1 GLU 159 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 3f7tB1 LYS 160 H -0.01 0.31 -0.23 -0.55 8.42 7.94 3f7tB1 LYS 160 HA -0.00 0.18 0.79 -0.75 4.32 4.54 3f7tB1 LYS 160 HB2 0.00 -0.01 0.25 -0.04 1.87 2.07 3f7tB1 LYS 160 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 3f7tB1 LYS 160 HG2 0.00 -0.15 -0.24 -0.04 1.46 1.03 3f7tB1 LYS 160 HG3 0.01 0.02 -0.01 -0.04 1.46 1.43 3f7tB1 LYS 160 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 3f7tB1 LYS 160 HD3 0.00 0.13 -0.07 -0.04 1.68 1.70 3f7tB1 LYS 160 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3f7tB1 LYS 160 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.83 3f7tB1 LEU 161 H -0.01 0.36 -0.05 -0.55 8.37 8.12 3f7tB1 LEU 161 HA -0.05 0.28 0.96 -0.75 4.35 4.79 3f7tB1 LEU 161 HB2 -0.09 0.06 -0.23 -0.04 1.64 1.33 3f7tB1 LEU 161 HB3 -0.10 -0.03 -0.29 -0.04 1.64 1.18 3f7tB1 LEU 161 HG -0.26 -0.01 -0.27 -0.04 1.64 1.06 3f7tB1 LEU 161 HD13 -0.84 0.00 -0.16 -0.04 0.93 -0.11 3f7tB1 LEU 161 HD23 -0.17 0.01 -0.15 -0.04 0.89 0.54 3f7tB1 SER 162 H -0.02 0.51 0.32 -0.55 8.46 8.73 3f7tB1 SER 162 HA 0.02 0.25 1.03 -0.75 4.49 5.03 3f7tB1 SER 162 HB2 -0.06 0.05 0.12 -0.04 3.95 4.02 3f7tB1 SER 162 HB3 -0.02 -0.00 -0.10 -0.04 3.93 3.77 3f7tB1 PHE 163 H -0.13 0.68 0.40 -0.55 8.34 8.74 3f7tB1 PHE 163 HA -0.03 0.14 0.97 -0.75 4.62 4.95 3f7tB1 PHE 163 HB2 -0.02 0.02 0.17 -0.04 3.15 3.28 3f7tB1 PHE 163 HB3 -0.02 0.00 -0.09 -0.04 3.06 2.91 3f7tB1 PHE 163 HD2 -0.01 0.01 -0.25 -0.04 7.28 6.99 3f7tB1 PHE 163 HE2 0.00 -0.01 -0.15 -0.04 7.38 7.18 3f7tB1 PHE 163 HZ 0.00 0.18 -0.11 -0.04 7.32 7.36 3f7tB1 MET 164 H 0.15 0.70 0.45 -0.55 8.47 9.23 3f7tB1 MET 164 HA -0.08 0.14 0.73 -0.75 4.52 4.55 3f7tB1 MET 164 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.02 3f7tB1 MET 164 HB3 0.00 -0.08 0.08 -0.04 2.03 2.00 3f7tB1 MET 164 HG2 -0.01 -0.01 -0.11 -0.04 2.63 2.46 3f7tB1 MET 164 HG3 -0.08 0.16 -0.12 -0.04 2.56 2.48 3f7tB1 MET 164 HE3 -0.02 0.03 -0.32 -0.04 2.10 1.74 3f7tB1 THR 165 H 0.03 0.25 0.22 -0.55 8.28 8.23 3f7tB1 THR 165 HA 0.04 0.20 0.97 -0.75 4.39 4.86 3f7tB1 THR 165 HB 0.07 -0.21 0.14 -0.04 4.32 4.28 3f7tB1 THR 165 HG23 0.03 -0.03 -0.12 -0.04 1.22 1.06 3f7tB1 GLN 166 H -0.03 0.68 0.33 -0.55 8.47 8.90 3f7tB1 GLN 166 HA -0.03 0.10 0.70 -0.75 4.36 4.38 3f7tB1 GLN 166 HB2 -0.09 0.08 0.19 -0.04 2.15 2.29 3f7tB1 GLN 166 HB3 -0.11 0.07 0.23 -0.04 2.02 2.16 3f7tB1 GLN 166 HG2 -0.10 -0.28 -0.08 -0.04 2.40 1.91 3f7tB1 GLN 166 HG3 -0.15 -0.00 0.11 -0.04 2.39 2.30 3f7tB1 GLN 166 HE21 -0.71 0.08 0.08 -0.04 6.97 6.37 3f7tB1 GLN 166 HE22 -0.78 -0.05 0.06 -0.04 7.69 6.87 3f7tB1 THR 167 H -0.03 0.13 0.14 -0.55 8.28 7.98 3f7tB1 THR 167 HA 0.01 0.34 0.24 -0.75 4.39 4.22 3f7tB1 THR 167 HB 0.01 -0.15 0.18 -0.04 4.32 4.33 3f7tB1 THR 167 HG23 0.00 0.09 0.04 -0.04 1.22 1.31 3f7tB1 THR 168 H -0.02 0.06 -0.32 -0.55 8.28 7.45 3f7tB1 THR 168 HA 0.02 0.19 0.64 -0.75 4.39 4.48 3f7tB1 THR 168 HB 0.06 -0.05 0.11 -0.04 4.32 4.41 3f7tB1 THR 168 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.15 3f7tB1 LEU 169 H 0.00 0.20 -0.27 -0.55 8.37 7.76 3f7tB1 LEU 169 HA 0.08 0.06 0.31 -0.75 4.35 4.05 3f7tB1 LEU 169 HB2 -0.00 0.06 -0.11 -0.04 1.64 1.56 3f7tB1 LEU 169 HB3 -0.01 0.05 0.03 -0.04 1.64 1.67 3f7tB1 LEU 169 HG -0.05 -0.07 -0.08 -0.04 1.64 1.39 3f7tB1 LEU 169 HD13 -0.08 0.06 -0.06 -0.04 0.93 0.81 3f7tB1 LEU 169 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.51 3f7tB1 SER 170 H 0.08 0.14 0.11 -0.55 8.46 8.24 3f7tB1 SER 170 HA 0.03 0.13 0.61 -0.75 4.49 4.51 3f7tB1 SER 170 HB2 0.04 0.15 0.13 -0.04 3.95 4.23 3f7tB1 SER 170 HB3 0.05 0.00 0.16 -0.04 3.93 4.10 3f7tB1 VAL 171 H 0.02 0.22 0.14 -0.55 8.24 8.06 3f7tB1 VAL 171 HA 0.02 0.06 0.22 -0.75 4.13 3.68 3f7tB1 VAL 171 HB 0.02 0.01 0.13 -0.04 2.12 2.24 3f7tB1 VAL 171 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 3f7tB1 VAL 171 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 3f7tB1 ASP 172 H 0.02 0.07 -0.14 -0.55 8.40 7.80 3f7tB1 ASP 172 HA 0.01 0.15 0.35 -0.75 4.63 4.40 3f7tB1 ASP 172 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 3f7tB1 ASP 172 HB3 0.01 0.10 -0.02 -0.04 2.70 2.75 3f7tB1 ASP 173 H 0.02 0.02 -0.21 -0.55 8.40 7.68 3f7tB1 ASP 173 HA 0.01 0.16 0.56 -0.75 4.63 4.61 3f7tB1 ASP 173 HB2 0.04 -0.06 0.07 -0.04 2.71 2.71 3f7tB1 ASP 173 HB3 0.03 0.06 0.05 -0.04 2.70 2.80 3f7tB1 THR 174 H 0.01 0.43 -0.30 -0.55 8.28 7.88 3f7tB1 THR 174 HA -0.02 0.02 0.34 -0.75 4.39 3.98 3f7tB1 THR 174 HB 0.02 0.15 0.02 -0.04 4.32 4.46 3f7tB1 THR 174 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 3f7tB1 SER 175 H 0.01 0.42 -0.19 -0.55 8.46 8.15 3f7tB1 SER 175 HA -0.00 0.06 0.47 -0.75 4.49 4.27 3f7tB1 SER 175 HB2 0.02 0.02 0.09 -0.04 3.95 4.03 3f7tB1 SER 175 HB3 0.01 0.11 0.14 -0.04 3.93 4.15 3f7tB1 ASP 176 H 0.00 0.33 -0.29 -0.55 8.40 7.90 3f7tB1 ASP 176 HA 0.01 0.07 0.50 -0.75 4.63 4.46 3f7tB1 ASP 176 HB2 0.01 0.15 0.13 -0.04 2.71 2.97 3f7tB1 ASP 176 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 3f7tB1 VAL 177 H -0.02 0.34 -0.20 -0.55 8.24 7.81 3f7tB1 VAL 177 HA -0.03 -0.00 0.43 -0.75 4.13 3.78 3f7tB1 VAL 177 HB -0.07 0.10 0.04 -0.04 2.12 2.15 3f7tB1 VAL 177 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.55 3f7tB1 VAL 177 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.76 3f7tB1 ILE 178 H -0.10 0.66 -0.08 -0.55 8.25 8.18 3f7tB1 ILE 178 HA -0.38 0.02 0.51 -0.75 4.18 3.58 3f7tB1 ILE 178 HB -0.08 0.05 0.13 -0.04 1.89 1.95 3f7tB1 ILE 178 HG12 -0.60 -0.02 -0.03 -0.04 1.49 0.80 3f7tB1 ILE 178 HG13 -0.16 0.02 0.02 -0.04 1.21 1.05 3f7tB1 ILE 178 HG23 -0.18 0.03 -0.10 -0.04 0.93 0.63 3f7tB1 ILE 178 HD13 0.10 0.01 -0.11 -0.04 0.88 0.84 3f7tB1 ASP 179 H -0.04 0.57 -0.12 -0.55 8.40 8.25 3f7tB1 ASP 179 HA -0.02 0.05 0.43 -0.75 4.63 4.34 3f7tB1 ASP 179 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 3f7tB1 ASP 179 HB3 0.03 -0.02 -0.03 -0.04 2.70 2.64 3f7tB1 ALA 180 H -0.02 0.38 -0.32 -0.55 8.40 7.89 3f7tB1 ALA 180 HA 0.10 0.03 0.44 -0.75 4.34 4.16 3f7tB1 ALA 180 HB3 -0.07 0.02 0.12 -0.04 1.41 1.45 3f7tB1 LEU 181 H -0.19 0.46 -0.14 -0.55 8.37 7.97 3f7tB1 LEU 181 HA -0.20 0.01 0.42 -0.75 4.35 3.82 3f7tB1 LEU 181 HB2 -0.31 0.09 0.14 -0.04 1.64 1.51 3f7tB1 LEU 181 HB3 -0.10 0.02 -0.08 -0.04 1.64 1.45 3f7tB1 LEU 181 HG -0.18 0.04 -0.02 -0.04 1.64 1.44 3f7tB1 LEU 181 HD13 -0.40 -0.03 -0.13 -0.04 0.93 0.33 3f7tB1 LEU 181 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3f7tB1 ARG 182 H -0.11 0.61 -0.16 -0.55 8.46 8.24 3f7tB1 ARG 182 HA 0.01 0.19 0.22 -0.75 4.34 4.00 3f7tB1 ARG 182 HB2 -0.03 0.04 0.06 -0.04 1.90 1.93 3f7tB1 ARG 182 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 3f7tB1 ARG 182 HG2 0.06 0.10 -0.01 -0.04 1.67 1.77 3f7tB1 ARG 182 HG3 0.01 -0.07 -0.11 -0.04 1.67 1.46 3f7tB1 ARG 182 HD2 0.01 -0.06 -0.10 -0.04 3.22 3.03 3f7tB1 ARG 182 HD3 0.05 -0.04 -0.05 -0.04 3.22 3.14 3f7tB1 LYS 183 H -0.09 0.23 -0.53 -0.55 8.42 7.47 3f7tB1 LYS 183 HA 0.02 0.07 0.49 -0.75 4.32 4.15 3f7tB1 LYS 183 HB2 0.09 0.21 0.12 -0.04 1.87 2.26 3f7tB1 LYS 183 HB3 0.26 -0.02 0.06 -0.04 1.79 2.06 3f7tB1 LYS 183 HG2 0.24 -0.02 -0.03 -0.04 1.46 1.61 3f7tB1 LYS 183 HG3 0.10 -0.01 0.01 -0.04 1.46 1.52 3f7tB1 LYS 183 HD2 0.11 -0.01 -0.04 -0.04 1.69 1.70 3f7tB1 LYS 183 HD3 0.26 -0.03 -0.04 -0.04 1.68 1.82 3f7tB1 LYS 183 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 3f7tB1 LYS 183 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.97 3f7tB1 ARG 184 H -0.59 0.63 0.01 -0.55 8.46 7.96 3f7tB1 ARG 184 HA -0.62 -0.01 0.46 -0.75 4.34 3.42 3f7tB1 ARG 184 HB2 -2.46 -0.09 0.05 -0.04 1.90 -0.64 3f7tB1 ARG 184 HB3 -1.33 0.04 0.11 -0.04 1.80 0.58 3f7tB1 ARG 184 HG2 -1.31 0.08 -0.09 -0.04 1.67 0.30 3f7tB1 ARG 184 HG3 -2.64 -0.01 -0.18 -0.04 1.67 -1.21 3f7tB1 ARG 184 HD2 -0.52 -0.00 0.10 -0.04 3.22 2.76 3f7tB1 ARG 184 HD3 -0.46 -0.04 0.03 -0.04 3.22 2.70 3f7tB1 PHE 185 H -0.26 0.69 -0.23 -0.55 8.34 7.98 3f7tB1 PHE 185 HA -0.07 0.16 0.89 -0.75 4.62 4.85 3f7tB1 PHE 185 HB2 -0.09 0.03 0.13 -0.04 3.15 3.18 3f7tB1 PHE 185 HB3 -0.05 -0.02 0.01 -0.04 3.06 2.96 3f7tB1 PHE 185 HD2 -0.13 0.00 -0.05 -0.04 7.28 7.06 3f7tB1 PHE 185 HE2 -0.16 -0.05 -0.08 -0.04 7.38 7.05 3f7tB1 PHE 185 HZ -0.18 0.09 -0.11 -0.04 7.32 7.09 3f7tB1 PRO 186 HA 0.04 0.26 0.41 -0.51 4.44 4.64 3f7tB1 PRO 186 HB2 0.04 -0.05 -0.00 -0.04 2.28 2.22 3f7tB1 PRO 186 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 3f7tB1 PRO 186 HG2 0.03 -0.07 0.05 -0.04 2.03 2.00 3f7tB1 PRO 186 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 3f7tB1 PRO 186 HD2 0.06 -0.00 0.14 -0.04 3.68 3.83 3f7tB1 PRO 186 HD3 -0.03 0.38 -0.40 -0.04 3.65 3.56 3f7tB1 LYS 187 H 0.08 0.09 -0.28 -0.55 8.42 7.76 3f7tB1 LYS 187 HA 0.05 0.15 0.73 -0.75 4.32 4.50 3f7tB1 LYS 187 HB2 0.05 0.09 0.11 -0.04 1.87 2.08 3f7tB1 LYS 187 HB3 0.03 0.04 0.20 -0.04 1.79 2.01 3f7tB1 LYS 187 HG2 0.04 0.02 -0.10 -0.04 1.46 1.38 3f7tB1 LYS 187 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.41 3f7tB1 LYS 187 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 3f7tB1 LYS 187 HD3 0.02 0.02 0.06 -0.04 1.68 1.74 3f7tB1 LYS 187 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3f7tB1 LYS 187 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 3f7tB1 ILE 188 H 0.10 0.46 -0.39 -0.55 8.25 7.87 3f7tB1 ILE 188 HA 0.05 0.10 0.31 -0.75 4.18 3.88 3f7tB1 ILE 188 HB 0.12 0.03 -0.02 -0.04 1.89 1.97 3f7tB1 ILE 188 HG12 0.32 0.00 -0.32 -0.04 1.49 1.45 3f7tB1 ILE 188 HG13 0.07 -0.01 -0.47 -0.04 1.21 0.76 3f7tB1 ILE 188 HG23 0.15 0.00 -0.23 -0.04 0.93 0.80 3f7tB1 ILE 188 HD13 0.07 -0.03 -0.27 -0.04 0.88 0.61 3f7tB1 VAL 189 H 0.05 0.58 0.42 -0.55 8.24 8.74 3f7tB1 VAL 189 HA 0.03 0.14 0.87 -0.75 4.13 4.42 3f7tB1 VAL 189 HB -0.01 0.02 0.23 -0.04 2.12 2.31 3f7tB1 VAL 189 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 3f7tB1 VAL 189 HG23 0.01 0.05 0.01 -0.04 0.95 0.98 3f7tB1 GLY 190 H -0.06 0.28 0.18 -0.55 8.43 8.28 3f7tB1 GLY 190 HA2 -0.53 0.14 0.67 -0.51 4.01 3.78 3f7tB1 GLY 190 HA3 -1.02 0.04 0.31 -0.51 4.01 2.82 3f7tB1 PRO 191 HA -0.09 0.12 0.53 -0.51 4.44 4.50 3f7tB1 PRO 191 HB2 -0.04 -0.13 0.01 -0.04 2.28 2.08 3f7tB1 PRO 191 HB3 -0.09 0.03 0.04 -0.04 2.02 1.96 3f7tB1 PRO 191 HG2 -0.05 0.03 -0.62 -0.04 2.03 1.34 3f7tB1 PRO 191 HG3 -0.12 -0.10 -0.27 -0.04 2.03 1.50 3f7tB1 PRO 191 HD2 -1.05 0.15 0.02 -0.04 3.68 2.77 3f7tB1 PRO 191 HD3 -0.50 0.21 0.13 -0.04 3.65 3.46 3f7tB1 ARG 192 H -0.01 0.06 0.10 -0.55 8.46 8.07 3f7tB1 ARG 192 HA 0.03 0.16 0.30 -0.75 4.34 4.08 3f7tB1 ARG 192 HB2 0.02 -0.11 0.14 -0.04 1.90 1.91 3f7tB1 ARG 192 HB3 0.03 0.03 -0.04 -0.04 1.80 1.78 3f7tB1 ARG 192 HG2 0.02 0.08 0.05 -0.04 1.67 1.77 3f7tB1 ARG 192 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 3f7tB1 ARG 192 HD2 0.01 -0.05 0.03 -0.04 3.22 3.18 3f7tB1 ARG 192 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3f7tB1 LYS 193 H 0.04 -0.06 -0.18 -0.55 8.42 7.66 3f7tB1 LYS 193 HA 0.10 0.26 0.78 -0.75 4.32 4.71 3f7tB1 LYS 193 HB2 0.05 -0.03 -0.03 -0.04 1.87 1.82 3f7tB1 LYS 193 HB3 0.06 -0.12 0.11 -0.04 1.79 1.80 3f7tB1 LYS 193 HG2 0.06 -0.03 -0.04 -0.04 1.46 1.41 3f7tB1 LYS 193 HG3 0.05 0.12 0.02 -0.04 1.46 1.61 3f7tB1 LYS 193 HD2 0.04 0.04 -0.04 -0.04 1.69 1.69 3f7tB1 LYS 193 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 3f7tB1 LYS 193 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 3f7tB1 LYS 193 HE3 0.03 0.06 -0.03 -0.04 2.99 3.01 3f7tB1 ASP 194 H 0.06 0.22 0.17 -0.55 8.40 8.30 3f7tB1 ASP 194 HA 0.17 0.25 0.66 -0.75 4.63 4.95 3f7tB1 ASP 194 HB2 0.08 -0.17 0.09 -0.04 2.71 2.68 3f7tB1 ASP 194 HB3 0.11 0.20 -0.26 -0.04 2.70 2.71 3f7tB1 ASP 195 H 0.06 0.13 0.09 -0.55 8.40 8.14 3f7tB1 ASP 195 HA 0.02 0.25 0.84 -0.75 4.63 4.99 3f7tB1 ASP 195 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 3f7tB1 ASP 195 HB3 0.01 0.01 0.20 -0.04 2.70 2.88 3f7tB1 ILE 196 H 0.04 0.03 -0.23 -0.55 8.25 7.54 3f7tB1 ILE 196 HA 0.02 0.00 0.43 -0.75 4.18 3.87 3f7tB1 ILE 196 HB 0.03 0.01 0.03 -0.04 1.89 1.92 3f7tB1 ILE 196 HG12 0.02 -0.12 -0.12 -0.04 1.49 1.22 3f7tB1 ILE 196 HG13 0.03 -0.09 -0.02 -0.04 1.21 1.09 3f7tB1 ILE 196 HG23 0.01 0.04 -0.13 -0.04 0.93 0.81 3f7tB1 ILE 196 HD13 0.02 0.03 -0.22 -0.04 0.88 0.67 3f7tB1 CYS 197 H 0.01 0.42 0.41 -0.55 8.50 8.80 3f7tB1 CYS 197 HA 0.08 0.25 0.29 -0.75 4.58 4.44 3f7tB1 CYS 197 HB2 0.13 -0.06 0.22 -0.04 2.97 3.22 3f7tB1 CYS 197 HB3 0.05 0.11 0.20 -0.04 2.97 3.29 3f7tB1 TYR 198 H 0.32 0.18 0.20 -0.55 8.29 8.44 3f7tB1 TYR 198 HA 0.03 0.17 0.46 -0.75 4.56 4.47 3f7tB1 TYR 198 HB2 0.02 0.12 0.10 -0.04 3.06 3.25 3f7tB1 TYR 198 HB3 0.03 0.07 0.17 -0.04 2.98 3.21 3f7tB1 TYR 198 HD2 0.04 0.06 0.02 -0.04 7.15 7.22 3f7tB1 TYR 198 HE2 0.04 0.02 0.06 -0.04 6.85 6.93 3f7tB1 ALA 199 H -0.97 0.01 -0.12 -0.55 8.40 6.78 3f7tB1 ALA 199 HA -0.51 0.20 0.45 -0.75 4.34 3.72 3f7tB1 ALA 199 HB3 -0.50 -0.01 0.10 -0.04 1.41 0.96 3f7tB1 THR 200 H -0.15 0.05 -0.18 -0.55 8.28 7.45 3f7tB1 THR 200 HA -0.04 0.02 0.47 -0.75 4.39 4.09 3f7tB1 THR 200 HB -0.02 0.15 0.17 -0.04 4.32 4.57 3f7tB1 THR 200 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 3f7tB1 THR 201 H -0.02 0.54 -0.07 -0.55 8.28 8.18 3f7tB1 THR 201 HA 0.01 -0.01 0.43 -0.75 4.39 4.07 3f7tB1 THR 201 HB 0.03 0.04 0.13 -0.04 4.32 4.47 3f7tB1 THR 201 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 3f7tB1 ASN 202 H -0.03 0.58 -0.21 -0.55 8.53 8.32 3f7tB1 ASN 202 HA 0.02 0.06 0.51 -0.75 4.76 4.59 3f7tB1 ASN 202 HB2 -0.02 -0.02 0.15 -0.04 2.88 2.95 3f7tB1 ASN 202 HB3 0.03 0.03 0.01 -0.04 2.79 2.82 3f7tB1 ASN 202 HD21 0.20 -0.02 -0.02 -0.04 7.03 7.16 3f7tB1 ASN 202 HD22 0.19 -0.07 -0.06 -0.04 7.74 7.76 3f7tB1 ARG 203 H -0.03 0.58 -0.06 -0.55 8.46 8.40 3f7tB1 ARG 203 HA 0.01 0.23 0.46 -0.75 4.34 4.28 3f7tB1 ARG 203 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.98 3f7tB1 ARG 203 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 3f7tB1 ARG 203 HG2 0.01 0.05 -0.12 -0.04 1.67 1.57 3f7tB1 ARG 203 HG3 -0.01 -0.00 -0.18 -0.04 1.67 1.44 3f7tB1 ARG 203 HD2 -0.03 -0.08 -0.14 -0.04 3.22 2.94 3f7tB1 ARG 203 HD3 0.02 -0.17 -0.08 -0.04 3.22 2.95 3f7tB1 GLN 204 H -0.00 0.51 -0.16 -0.55 8.47 8.27 3f7tB1 GLN 204 HA 0.00 0.01 0.46 -0.75 4.36 4.08 3f7tB1 GLN 204 HB2 0.01 0.14 0.18 -0.04 2.15 2.43 3f7tB1 GLN 204 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 3f7tB1 GLN 204 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.32 3f7tB1 GLN 204 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 3f7tB1 GLN 204 HE21 0.02 0.40 -0.08 -0.04 6.97 7.27 3f7tB1 GLN 204 HE22 0.02 -0.06 -0.13 -0.04 7.69 7.48 3f7tB1 GLU 205 H 0.01 0.56 -0.08 -0.55 8.60 8.54 3f7tB1 GLU 205 HA 0.01 0.02 0.51 -0.75 4.29 4.07 3f7tB1 GLU 205 HB2 0.02 0.13 0.21 -0.04 2.09 2.40 3f7tB1 GLU 205 HB3 0.02 0.11 0.16 -0.04 1.99 2.23 3f7tB1 GLU 205 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 3f7tB1 GLU 205 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 3f7tB1 ALA 206 H 0.01 0.45 -0.30 -0.55 8.40 8.02 3f7tB1 ALA 206 HA 0.01 0.08 0.46 -0.75 4.34 4.13 3f7tB1 ALA 206 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.30 3f7tB1 VAL 207 H 0.01 0.64 -0.02 -0.55 8.24 8.32 3f7tB1 VAL 207 HA 0.00 0.04 0.65 -0.75 4.13 4.07 3f7tB1 VAL 207 HB 0.01 0.01 0.08 -0.04 2.12 2.18 3f7tB1 VAL 207 HG13 -0.00 0.00 0.01 -0.04 0.97 0.94 3f7tB1 VAL 207 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83 3f7tB1 ARG 208 H 0.00 0.51 -0.23 -0.55 8.46 8.19 3f7tB1 ARG 208 HA -0.00 0.04 0.42 -0.75 4.34 4.05 3f7tB1 ARG 208 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 3f7tB1 ARG 208 HB3 0.00 0.15 0.16 -0.04 1.80 2.07 3f7tB1 ARG 208 HG2 0.00 0.03 -0.20 -0.04 1.67 1.47 3f7tB1 ARG 208 HG3 -0.00 0.01 0.00 -0.04 1.67 1.64 3f7tB1 ARG 208 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 3f7tB1 ARG 208 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 3f7tB1 ALA 209 H 0.00 0.38 -0.18 -0.55 8.40 8.06 3f7tB1 ALA 209 HA 0.00 0.07 0.46 -0.75 4.34 4.12 3f7tB1 ALA 209 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3f7tB1 LEU 210 H 0.00 0.37 -0.25 -0.55 8.37 7.95 3f7tB1 LEU 210 HA 0.01 0.05 0.36 -0.75 4.35 4.01 3f7tB1 LEU 210 HB2 0.01 0.04 0.08 -0.04 1.64 1.73 3f7tB1 LEU 210 HB3 0.00 0.06 0.12 -0.04 1.64 1.78 3f7tB1 LEU 210 HG 0.01 0.02 -0.20 -0.04 1.64 1.43 3f7tB1 LEU 210 HD13 0.01 0.01 -0.20 -0.04 0.93 0.72 3f7tB1 LEU 210 HD23 0.01 -0.05 -0.28 -0.04 0.89 0.53 3f7tB1 ALA 211 H -0.00 0.53 -0.25 -0.55 8.40 8.13 3f7tB1 ALA 211 HA -0.01 0.06 0.26 -0.75 4.34 3.90 3f7tB1 ALA 211 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.41 3f7tB1 GLU 212 H -0.00 0.23 -0.54 -0.55 8.60 7.75 3f7tB1 GLU 212 HA -0.00 0.09 0.51 -0.75 4.29 4.13 3f7tB1 GLU 212 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 3f7tB1 GLU 212 HB3 0.00 0.12 0.08 -0.04 1.99 2.15 3f7tB1 GLU 212 HG2 0.00 0.01 0.10 -0.04 2.34 2.40 3f7tB1 GLU 212 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 3f7tB1 GLN 213 H 0.00 0.28 -0.38 -0.55 8.47 7.82 3f7tB1 GLN 213 HA 0.01 0.14 0.87 -0.75 4.36 4.63 3f7tB1 GLN 213 HB2 0.01 0.08 0.08 -0.04 2.15 2.28 3f7tB1 GLN 213 HB3 0.01 -0.07 -0.11 -0.04 2.02 1.81 3f7tB1 GLN 213 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.27 3f7tB1 GLN 213 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 3f7tB1 GLN 213 HE21 0.00 -0.05 -0.13 -0.04 6.97 6.75 3f7tB1 GLN 213 HE22 0.00 0.02 -0.10 -0.04 7.69 7.57 3f7tB1 ALA 214 H 0.01 0.33 0.06 -0.55 8.40 8.25 3f7tB1 ALA 214 HA 0.02 0.06 0.50 -0.75 4.34 4.16 3f7tB1 ALA 214 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 3f7tB1 GLU 215 H 0.02 0.38 0.34 -0.55 8.60 8.80 3f7tB1 GLU 215 HA 0.01 0.14 0.54 -0.75 4.29 4.22 3f7tB1 GLU 215 HB2 0.04 0.00 0.18 -0.04 2.09 2.28 3f7tB1 GLU 215 HB3 0.03 -0.00 0.15 -0.04 1.99 2.12 3f7tB1 GLU 215 HG2 0.02 0.04 0.09 -0.04 2.34 2.44 3f7tB1 GLU 215 HG3 0.02 0.05 0.16 -0.04 2.34 2.53 3f7tB1 VAL 216 H 0.04 0.28 0.16 -0.55 8.24 8.17 3f7tB1 VAL 216 HA 0.03 0.28 0.97 -0.75 4.13 4.65 3f7tB1 VAL 216 HB 0.12 -0.07 0.12 -0.04 2.12 2.24 3f7tB1 VAL 216 HG13 0.29 -0.00 -0.17 -0.04 0.97 1.04 3f7tB1 VAL 216 HG23 0.15 0.07 -0.03 -0.04 0.95 1.10 3f7tB1 VAL 217 H -0.01 0.70 0.29 -0.55 8.24 8.67 3f7tB1 VAL 217 HA 0.04 0.16 0.90 -0.75 4.13 4.48 3f7tB1 VAL 217 HB -0.05 -0.02 -0.04 -0.04 2.12 1.96 3f7tB1 VAL 217 HG13 -0.01 -0.05 -0.32 -0.04 0.97 0.56 3f7tB1 VAL 217 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.62 3f7tB1 LEU 218 H 0.07 0.78 0.34 -0.55 8.37 9.02 3f7tB1 LEU 218 HA 0.14 0.18 1.02 -0.75 4.35 4.94 3f7tB1 LEU 218 HB2 0.10 -0.02 0.18 -0.04 1.64 1.85 3f7tB1 LEU 218 HB3 0.15 -0.06 0.01 -0.04 1.64 1.69 3f7tB1 LEU 218 HG 0.17 0.07 -0.20 -0.04 1.64 1.65 3f7tB1 LEU 218 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.90 3f7tB1 LEU 218 HD23 0.38 0.02 -0.13 -0.04 0.89 1.12 3f7tB1 VAL 219 H 0.07 0.76 0.27 -0.55 8.24 8.79 3f7tB1 VAL 219 HA 0.04 0.18 0.92 -0.75 4.13 4.52 3f7tB1 VAL 219 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 3f7tB1 VAL 219 HG13 0.03 -0.00 -0.28 -0.04 0.97 0.68 3f7tB1 VAL 219 HG23 -0.00 0.01 -0.36 -0.04 0.95 0.55 3f7tB1 VAL 220 H 0.04 0.63 0.34 -0.55 8.24 8.70 3f7tB1 VAL 220 HA 0.05 0.35 0.73 -0.75 4.13 4.51 3f7tB1 VAL 220 HB 0.02 -0.13 0.26 -0.04 2.12 2.24 3f7tB1 VAL 220 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 3f7tB1 VAL 220 HG23 0.02 0.05 -0.10 -0.04 0.95 0.88 3f7tB1 GLY 221 H 0.06 0.91 0.43 -0.55 8.43 9.27 3f7tB1 GLY 221 HA2 0.08 -0.08 0.38 -0.51 4.01 3.87 3f7tB1 GLY 221 HA3 0.07 -0.04 0.46 -0.51 4.01 3.99 3f7tB1 SER 222 H 0.08 0.10 0.23 -0.55 8.46 8.33 3f7tB1 SER 222 HA 0.04 0.19 0.61 -0.75 4.49 4.58 3f7tB1 SER 222 HB2 0.07 0.23 0.10 -0.04 3.95 4.31 3f7tB1 SER 222 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 3f7tB1 LYS 223 H 0.01 0.17 0.16 -0.55 8.42 8.21 3f7tB1 LYS 223 HA 0.00 0.17 0.37 -0.75 4.32 4.11 3f7tB1 LYS 223 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 3f7tB1 LYS 223 HB3 -0.02 0.09 0.05 -0.04 1.79 1.87 3f7tB1 LYS 223 HG2 0.02 0.08 0.03 -0.04 1.46 1.55 3f7tB1 LYS 223 HG3 0.02 -0.08 0.09 -0.04 1.46 1.45 3f7tB1 LYS 223 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 3f7tB1 LYS 223 HD3 0.01 0.05 0.03 -0.04 1.68 1.72 3f7tB1 LYS 223 HE2 0.04 0.06 0.03 -0.04 2.99 3.07 3f7tB1 LYS 223 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 3f7tB1 ASN 224 H -0.05 -0.03 -0.29 -0.55 8.53 7.61 3f7tB1 ASN 224 HA -0.14 0.30 0.73 -0.75 4.76 4.90 3f7tB1 ASN 224 HB2 -0.47 0.02 0.14 -0.04 2.88 2.53 3f7tB1 ASN 224 HB3 -0.18 0.09 0.01 -0.04 2.79 2.67 3f7tB1 ASN 224 HD21 -0.08 -0.03 -0.05 -0.04 7.03 6.83 3f7tB1 ASN 224 HD22 -0.25 0.09 -0.01 -0.04 7.74 7.54 3f7tB1 SER 225 H 0.01 0.37 -0.35 -0.55 8.46 7.94 3f7tB1 SER 225 HA 0.23 0.02 0.79 -0.75 4.49 4.78 3f7tB1 SER 225 HB2 0.16 0.22 0.21 -0.04 3.95 4.50 3f7tB1 SER 225 HB3 0.09 0.22 0.21 -0.04 3.93 4.41 3f7tB1 SER 226 H 0.30 0.20 0.21 -0.55 8.46 8.63 3f7tB1 SER 226 HA 0.11 0.19 0.34 -0.75 4.49 4.38 3f7tB1 SER 226 HB2 0.39 0.10 0.13 -0.04 3.95 4.53 3f7tB1 SER 226 HB3 0.29 -0.14 0.20 -0.04 3.93 4.24 3f7tB1 ASN 227 H 0.15 0.03 0.01 -0.55 8.53 8.17 3f7tB1 ASN 227 HA 0.06 0.29 0.42 -0.75 4.76 4.78 3f7tB1 ASN 227 HB2 0.04 0.11 0.09 -0.04 2.88 3.09 3f7tB1 ASN 227 HB3 0.08 -0.04 0.14 -0.04 2.79 2.92 3f7tB1 ASN 227 HD21 0.11 -0.09 0.01 -0.04 7.03 7.02 3f7tB1 ASN 227 HD22 0.14 0.02 0.05 -0.04 7.74 7.91 3f7tB1 SER 228 H 0.09 0.02 -0.38 -0.55 8.46 7.64 3f7tB1 SER 228 HA 0.05 0.06 0.48 -0.75 4.49 4.32 3f7tB1 SER 228 HB2 0.06 0.23 0.05 -0.04 3.95 4.25 3f7tB1 SER 228 HB3 0.05 0.11 -0.11 -0.04 3.93 3.94 3f7tB1 ASN 229 H 0.04 0.55 -0.06 -0.55 8.53 8.51 3f7tB1 ASN 229 HA -0.00 0.06 0.54 -0.75 4.76 4.61 3f7tB1 ASN 229 HB2 0.01 0.07 0.15 -0.04 2.88 3.07 3f7tB1 ASN 229 HB3 -0.02 -0.01 -0.00 -0.04 2.79 2.72 3f7tB1 ASN 229 HD21 -0.00 0.10 -0.02 -0.04 7.03 7.07 3f7tB1 ASN 229 HD22 0.02 0.26 -0.13 -0.04 7.74 7.85 3f7tB1 ARG 230 H 0.03 0.40 -0.23 -0.55 8.46 8.11 3f7tB1 ARG 230 HA 0.01 0.03 0.28 -0.75 4.34 3.91 3f7tB1 ARG 230 HB2 0.04 0.08 0.13 -0.04 1.90 2.11 3f7tB1 ARG 230 HB3 0.03 -0.02 -0.13 -0.04 1.80 1.64 3f7tB1 ARG 230 HG2 0.08 0.28 -0.00 -0.04 1.67 1.99 3f7tB1 ARG 230 HG3 0.06 -0.15 -0.13 -0.04 1.67 1.40 3f7tB1 ARG 230 HD2 0.08 -0.08 0.01 -0.04 3.22 3.19 3f7tB1 ARG 230 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 3f7tB1 LEU 231 H 0.02 0.30 -0.36 -0.55 8.37 7.78 3f7tB1 LEU 231 HA 0.00 0.04 0.42 -0.75 4.35 4.06 3f7tB1 LEU 231 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 3f7tB1 LEU 231 HB3 0.01 0.02 -0.16 -0.04 1.64 1.47 3f7tB1 LEU 231 HG 0.01 0.07 -0.10 -0.04 1.64 1.58 3f7tB1 LEU 231 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 3f7tB1 LEU 231 HD23 0.03 -0.04 -0.16 -0.04 0.89 0.68 3f7tB1 ALA 232 H -0.01 0.44 -0.15 -0.55 8.40 8.14 3f7tB1 ALA 232 HA -0.05 0.05 0.31 -0.75 4.34 3.89 3f7tB1 ALA 232 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.31 3f7tB1 GLU 233 H -0.03 0.40 -0.31 -0.55 8.60 8.11 3f7tB1 GLU 233 HA -0.06 0.09 0.40 -0.75 4.29 3.96 3f7tB1 GLU 233 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 3f7tB1 GLU 233 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 3f7tB1 GLU 233 HG2 -0.04 0.01 0.00 -0.04 2.34 2.27 3f7tB1 GLU 233 HG3 -0.04 0.07 0.02 -0.04 2.34 2.35 3f7tB1 LEU 234 H -0.02 0.43 -0.24 -0.55 8.37 8.00 3f7tB1 LEU 234 HA -0.02 -0.01 0.42 -0.75 4.35 3.99 3f7tB1 LEU 234 HB2 -0.01 0.17 0.22 -0.04 1.64 1.98 3f7tB1 LEU 234 HB3 -0.01 0.06 0.10 -0.04 1.64 1.75 3f7tB1 LEU 234 HG -0.00 -0.12 0.04 -0.04 1.64 1.52 3f7tB1 LEU 234 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3f7tB1 LEU 234 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 3f7tB1 ALA 235 H -0.04 0.43 -0.12 -0.55 8.40 8.13 3f7tB1 ALA 235 HA -0.04 0.08 0.38 -0.75 4.34 4.00 3f7tB1 ALA 235 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.29 3f7tB1 GLN 236 H -0.09 0.45 -0.29 -0.55 8.47 7.99 3f7tB1 GLN 236 HA -0.14 0.24 0.46 -0.75 4.36 4.17 3f7tB1 GLN 236 HB2 -0.16 0.03 0.14 -0.04 2.15 2.12 3f7tB1 GLN 236 HB3 -0.09 0.01 0.18 -0.04 2.02 2.07 3f7tB1 GLN 236 HG2 -0.11 -0.10 -0.00 -0.04 2.40 2.16 3f7tB1 GLN 236 HG3 -0.10 0.02 -0.10 -0.04 2.39 2.17 3f7tB1 GLN 236 HE21 -0.21 -0.02 0.09 -0.04 6.97 6.79 3f7tB1 GLN 236 HE22 -0.12 -0.02 0.04 -0.04 7.69 7.55 3f7tB1 ARG 237 H -0.05 0.58 -0.07 -0.55 8.46 8.36 3f7tB1 ARG 237 HA -0.04 0.00 0.54 -0.75 4.34 4.09 3f7tB1 ARG 237 HB2 -0.03 0.09 0.24 -0.04 1.90 2.16 3f7tB1 ARG 237 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.66 3f7tB1 ARG 237 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.58 3f7tB1 ARG 237 HG3 -0.03 0.01 0.10 -0.04 1.67 1.71 3f7tB1 ARG 237 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.10 3f7tB1 ARG 237 HD3 -0.03 0.30 0.03 -0.04 3.22 3.49 3f7tB1 MET 238 H -0.04 0.38 -0.28 -0.55 8.47 7.98 3f7tB1 MET 238 HA -0.02 0.08 0.71 -0.75 4.52 4.53 3f7tB1 MET 238 HB2 -0.02 0.07 0.11 -0.04 2.15 2.26 3f7tB1 MET 238 HB3 -0.02 -0.09 0.08 -0.04 2.03 1.97 3f7tB1 MET 238 HG2 -0.03 0.24 0.11 -0.04 2.63 2.92 3f7tB1 MET 238 HG3 -0.03 0.05 0.05 -0.04 2.56 2.59 3f7tB1 MET 238 HE3 -0.01 0.04 -0.09 -0.04 2.10 2.00 3f7tB1 GLY 239 H -0.05 0.45 -0.67 -0.55 8.43 7.61 3f7tB1 GLY 239 HA2 -0.05 -0.00 0.31 -0.51 4.01 3.76 3f7tB1 GLY 239 HA3 -0.03 -0.00 0.36 -0.51 4.01 3.83 3f7tB1 LYS 240 H -0.06 0.18 -0.23 -0.55 8.42 7.76 3f7tB1 LYS 240 HA -0.05 0.20 0.73 -0.75 4.32 4.45 3f7tB1 LYS 240 HB2 -0.06 0.11 -0.05 -0.04 1.87 1.82 3f7tB1 LYS 240 HB3 -0.07 -0.13 -0.22 -0.04 1.79 1.33 3f7tB1 LYS 240 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.35 3f7tB1 LYS 240 HG3 -0.02 0.06 0.09 -0.04 1.46 1.54 3f7tB1 LYS 240 HD2 -0.03 -0.08 -0.35 -0.04 1.69 1.19 3f7tB1 LYS 240 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 3f7tB1 LYS 240 HE2 -0.01 -0.08 -0.04 -0.04 2.99 2.81 3f7tB1 LYS 240 HE3 -0.01 -0.09 -0.06 -0.04 2.99 2.79 3f7tB1 ARG 241 H -0.07 0.56 0.32 -0.55 8.46 8.72 3f7tB1 ARG 241 HA -0.34 0.09 0.90 -0.75 4.34 4.24 3f7tB1 ARG 241 HB2 0.03 0.04 0.29 -0.04 1.90 2.21 3f7tB1 ARG 241 HB3 -0.13 -0.07 0.09 -0.04 1.80 1.65 3f7tB1 ARG 241 HG2 0.00 -0.06 0.05 -0.04 1.67 1.62 3f7tB1 ARG 241 HG3 -0.08 0.05 -0.05 -0.04 1.67 1.55 3f7tB1 ARG 241 HD2 0.02 -0.01 0.04 -0.04 3.22 3.22 3f7tB1 ARG 241 HD3 0.02 0.15 0.12 -0.04 3.22 3.46 3f7tB1 ALA 242 H -0.57 0.26 0.10 -0.55 8.40 7.63 3f7tB1 ALA 242 HA -0.32 0.39 1.10 -0.75 4.34 4.76 3f7tB1 ALA 242 HB3 -0.20 -0.03 -0.10 -0.04 1.41 1.03 3f7tB1 PHE 243 H -0.10 0.55 0.29 -0.55 8.34 8.53 3f7tB1 PHE 243 HA -0.27 0.14 0.94 -0.75 4.62 4.68 3f7tB1 PHE 243 HB2 -0.24 -0.03 0.08 -0.04 3.15 2.92 3f7tB1 PHE 243 HB3 -0.55 0.02 -0.08 -0.04 3.06 2.41 3f7tB1 PHE 243 HD2 -0.58 0.02 -0.09 -0.04 7.28 6.58 3f7tB1 PHE 243 HE2 -0.50 0.06 -0.07 -0.04 7.38 6.83 3f7tB1 PHE 243 HZ -0.57 0.04 -0.04 -0.04 7.32 6.72 3f7tB1 LEU 244 H -0.01 0.18 0.11 -0.55 8.37 8.10 3f7tB1 LEU 244 HA 0.05 0.19 0.92 -0.75 4.35 4.76 3f7tB1 LEU 244 HB2 0.01 -0.03 0.05 -0.04 1.64 1.62 3f7tB1 LEU 244 HB3 0.02 -0.00 0.12 -0.04 1.64 1.74 3f7tB1 LEU 244 HG 0.05 0.10 -0.36 -0.04 1.64 1.39 3f7tB1 LEU 244 HD13 0.04 0.02 -0.24 -0.04 0.93 0.71 3f7tB1 LEU 244 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.61 3f7tB1 ILE 245 H 0.09 0.77 0.40 -0.55 8.25 8.96 3f7tB1 ILE 245 HA 0.13 0.14 0.87 -0.75 4.18 4.57 3f7tB1 ILE 245 HB 0.13 -0.02 -0.04 -0.04 1.89 1.92 3f7tB1 ILE 245 HG12 0.14 0.09 -0.16 -0.04 1.49 1.53 3f7tB1 ILE 245 HG13 0.09 -0.13 -0.21 -0.04 1.21 0.91 3f7tB1 ILE 245 HG23 0.35 0.02 -0.35 -0.04 0.93 0.92 3f7tB1 ILE 245 HD13 0.11 0.01 -0.26 -0.04 0.88 0.70 3f7tB1 ASP 246 H 0.07 0.16 0.19 -0.55 8.40 8.28 3f7tB1 ASP 246 HA 0.05 0.06 0.68 -0.75 4.63 4.67 3f7tB1 ASP 246 HB2 0.05 0.07 0.17 -0.04 2.71 2.95 3f7tB1 ASP 246 HB3 0.05 0.00 -0.06 -0.04 2.70 2.64 3f7tB1 ASP 247 H 0.04 0.18 0.13 -0.55 8.40 8.20 3f7tB1 ASP 247 HA -0.01 0.18 0.28 -0.75 4.63 4.33 3f7tB1 ASP 247 HB2 -0.04 -0.07 0.19 -0.04 2.71 2.76 3f7tB1 ASP 247 HB3 -0.04 0.13 0.12 -0.04 2.70 2.87 3f7tB1 ALA 248 H -0.03 0.19 0.08 -0.55 8.40 8.10 3f7tB1 ALA 248 HA -0.01 0.11 0.33 -0.75 4.34 4.02 3f7tB1 ALA 248 HB3 -0.03 0.02 -0.13 -0.04 1.41 1.23 3f7tB1 LYS 249 H -0.02 -0.01 -0.23 -0.55 8.42 7.61 3f7tB1 LYS 249 HA -0.05 0.15 0.41 -0.75 4.32 4.08 3f7tB1 LYS 249 HB2 -0.01 -0.13 -0.03 -0.04 1.87 1.65 3f7tB1 LYS 249 HB3 -0.03 0.09 -0.06 -0.04 1.79 1.75 3f7tB1 LYS 249 HG2 -0.02 0.09 0.02 -0.04 1.46 1.50 3f7tB1 LYS 249 HG3 -0.01 -0.11 0.01 -0.04 1.46 1.31 3f7tB1 LYS 249 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 3f7tB1 LYS 249 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 3f7tB1 LYS 249 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 3f7tB1 LYS 249 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 3f7tB1 ASP 250 H -0.00 0.13 -0.25 -0.55 8.40 7.73 3f7tB1 ASP 250 HA -0.04 0.08 0.38 -0.75 4.63 4.30 3f7tB1 ASP 250 HB2 0.08 0.14 0.14 -0.04 2.71 3.02 3f7tB1 ASP 250 HB3 0.16 0.06 0.05 -0.04 2.70 2.93 3f7tB1 ILE 251 H -0.09 0.30 -0.47 -0.55 8.25 7.44 3f7tB1 ILE 251 HA -0.40 -0.04 0.34 -0.75 4.18 3.33 3f7tB1 ILE 251 HB -0.12 0.15 0.07 -0.04 1.89 1.95 3f7tB1 ILE 251 HG12 0.11 -0.01 -0.08 -0.04 1.49 1.47 3f7tB1 ILE 251 HG13 0.02 -0.11 -0.03 -0.04 1.21 1.06 3f7tB1 ILE 251 HG23 -0.14 -0.01 -0.32 -0.04 0.93 0.42 3f7tB1 ILE 251 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 3f7tB1 GLN 252 H -2.33 0.14 0.20 -0.55 8.47 5.94 3f7tB1 GLN 252 HA -0.61 0.16 0.83 -0.75 4.36 3.98 3f7tB1 GLN 252 HB2 -3.00 -0.01 0.21 -0.04 2.15 -0.68 3f7tB1 GLN 252 HB3 -0.84 -0.10 0.07 -0.04 2.02 1.11 3f7tB1 GLN 252 HG2 -0.43 0.02 0.04 -0.04 2.40 1.99 3f7tB1 GLN 252 HG3 -0.79 0.18 0.01 -0.04 2.39 1.75 3f7tB1 GLN 252 HE21 0.20 -0.01 0.02 -0.04 6.97 7.14 3f7tB1 GLN 252 HE22 0.07 0.04 0.03 -0.04 7.69 7.78 3f7tB1 GLU 253 H -0.32 0.26 0.09 -0.55 8.60 8.08 3f7tB1 GLU 253 HA -0.17 0.11 0.29 -0.75 4.29 3.77 3f7tB1 GLU 253 HB2 -0.15 0.06 0.11 -0.04 2.09 2.07 3f7tB1 GLU 253 HB3 -0.13 -0.02 0.05 -0.04 1.99 1.85 3f7tB1 GLU 253 HG2 -0.06 -0.02 -0.03 -0.04 2.34 2.19 3f7tB1 GLU 253 HG3 -0.07 0.07 0.04 -0.04 2.34 2.34 3f7tB1 GLU 254 H -0.26 0.04 -0.37 -0.55 8.60 7.46 3f7tB1 GLU 254 HA -0.02 0.09 0.41 -0.75 4.29 4.02 3f7tB1 GLU 254 HB2 -0.06 -0.03 0.01 -0.04 2.09 1.97 3f7tB1 GLU 254 HB3 0.07 0.07 -0.00 -0.04 1.99 2.08 3f7tB1 GLU 254 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 3f7tB1 GLU 254 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 3f7tB1 TRP 255 H -0.24 0.42 -0.17 -0.55 7.97 7.43 3f7tB1 TRP 255 HA -0.01 0.06 0.33 -0.75 4.62 4.24 3f7tB1 TRP 255 HB2 -0.23 0.05 -0.01 -0.04 3.23 2.99 3f7tB1 TRP 255 HB3 -0.19 0.00 0.02 -0.04 3.23 3.02 3f7tB1 TRP 255 HD1 -0.15 -0.00 -0.08 -0.04 7.22 6.95 3f7tB1 TRP 255 HE1 -0.20 -0.01 0.01 -0.04 10.20 9.97 3f7tB1 TRP 255 HE3 -0.47 0.06 -0.05 -0.04 7.59 7.09 3f7tB1 TRP 255 HZ2 -0.18 -0.01 0.04 -0.04 7.44 7.25 3f7tB1 TRP 255 HZ3 -0.17 -0.05 -0.15 -0.04 7.13 6.71 3f7tB1 TRP 255 HH2 -0.12 -0.00 -0.03 -0.04 7.19 7.00 3f7tB1 VAL 256 H 0.07 0.21 -0.48 -0.55 8.24 7.49 3f7tB1 VAL 256 HA 0.12 0.20 0.81 -0.75 4.13 4.50 3f7tB1 VAL 256 HB 0.06 0.04 0.04 -0.04 2.12 2.22 3f7tB1 VAL 256 HG13 0.14 -0.03 -0.22 -0.04 0.97 0.81 3f7tB1 VAL 256 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 3f7tB1 LYS 257 H 0.05 0.18 -0.10 -0.55 8.42 8.00 3f7tB1 LYS 257 HA 0.01 -0.01 0.49 -0.75 4.32 4.06 3f7tB1 LYS 257 HB2 0.01 -0.03 0.14 -0.04 1.87 1.94 3f7tB1 LYS 257 HB3 0.04 0.09 0.16 -0.04 1.79 2.03 3f7tB1 LYS 257 HG2 0.02 0.04 -0.17 -0.04 1.46 1.30 3f7tB1 LYS 257 HG3 0.01 -0.02 0.03 -0.04 1.46 1.43 3f7tB1 LYS 257 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 3f7tB1 LYS 257 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3f7tB1 LYS 257 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3f7tB1 LYS 257 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 3f7tB1 GLU 258 H 0.02 0.16 0.25 -0.55 8.60 8.48 3f7tB1 GLU 258 HA 0.02 0.02 0.30 -0.75 4.29 3.88 3f7tB1 GLU 258 HB2 0.02 -0.06 -0.61 -0.04 2.09 1.41 3f7tB1 GLU 258 HB3 0.03 0.03 0.10 -0.04 1.99 2.10 3f7tB1 GLU 258 HG2 0.02 -0.01 0.08 -0.04 2.34 2.38 3f7tB1 GLU 258 HG3 0.01 -0.00 0.05 -0.04 2.34 2.37 3f7tB1 VAL 259 H 0.04 0.47 -0.31 -0.55 8.24 7.89 3f7tB1 VAL 259 HA 0.04 0.03 0.56 -0.75 4.13 4.01 3f7tB1 VAL 259 HB 0.06 0.06 0.02 -0.04 2.12 2.22 3f7tB1 VAL 259 HG13 0.05 -0.07 -0.13 -0.04 0.97 0.78 3f7tB1 VAL 259 HG23 0.08 0.05 -0.18 -0.04 0.95 0.86 3f7tB1 LYS 260 H 0.03 0.13 0.23 -0.55 8.42 8.25 3f7tB1 LYS 260 HA 0.02 0.16 0.57 -0.75 4.32 4.31 3f7tB1 LYS 260 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 3f7tB1 LYS 260 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 3f7tB1 LYS 260 HG2 0.02 0.08 0.07 -0.04 1.46 1.58 3f7tB1 LYS 260 HG3 0.02 0.00 0.14 -0.04 1.46 1.58 3f7tB1 LYS 260 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 3f7tB1 LYS 260 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 3f7tB1 LYS 260 HE2 0.01 0.05 0.05 -0.04 2.99 3.06 3f7tB1 LYS 260 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 3f7tB1 CYS 261 H 0.03 0.07 0.04 -0.55 8.50 8.09 3f7tB1 CYS 261 HA 0.02 0.28 1.02 -0.75 4.58 5.16 3f7tB1 CYS 261 HB2 0.02 0.01 -0.17 -0.04 2.97 2.79 3f7tB1 CYS 261 HB3 0.02 -0.01 0.18 -0.04 2.97 3.12 3f7tB1 VAL 262 H 0.03 0.74 0.29 -0.55 8.24 8.75 3f7tB1 VAL 262 HA 0.06 0.18 0.97 -0.75 4.13 4.58 3f7tB1 VAL 262 HB 0.05 0.03 0.06 -0.04 2.12 2.21 3f7tB1 VAL 262 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.83 3f7tB1 VAL 262 HG23 0.07 0.00 -0.18 -0.04 0.95 0.80 3f7tB1 GLY 263 H 0.05 0.76 0.47 -0.55 8.43 9.16 3f7tB1 GLY 263 HA2 0.03 0.27 1.08 -0.51 4.01 4.87 3f7tB1 GLY 263 HA3 0.02 -0.02 0.31 -0.51 4.01 3.82 3f7tB1 VAL 264 H 0.02 0.74 0.47 -0.55 8.24 8.92 3f7tB1 VAL 264 HA 0.04 0.24 1.10 -0.75 4.13 4.76 3f7tB1 VAL 264 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 3f7tB1 VAL 264 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.89 3f7tB1 VAL 264 HG23 0.04 0.02 -0.23 -0.04 0.95 0.73 3f7tB1 THR 265 H 0.03 0.66 0.40 -0.55 8.28 8.82 3f7tB1 THR 265 HA 0.01 0.15 0.49 -0.75 4.39 4.29 3f7tB1 THR 265 HB 0.01 0.09 0.06 -0.04 4.32 4.44 3f7tB1 THR 265 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 3f7tB1 ALA 266 H 0.02 0.33 0.29 -0.55 8.40 8.50 3f7tB1 ALA 266 HA 0.03 0.12 1.01 -0.75 4.34 4.75 3f7tB1 ALA 266 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 3f7tB1 GLY 267 H 0.06 0.61 0.30 -0.55 8.43 8.85 3f7tB1 GLY 267 HA2 0.05 0.18 0.54 -0.51 4.01 4.27 3f7tB1 GLY 267 HA3 0.07 -0.07 0.35 -0.51 4.01 3.85 3f7tB1 ALA 268 H 0.08 0.06 0.08 -0.55 8.40 8.07 3f7tB1 ALA 268 HA 0.12 0.60 -0.06 -0.75 4.34 4.24 3f7tB1 ALA 268 HB3 0.04 -0.04 0.06 -0.04 1.41 1.43 3f7tB1 SER 269 H 0.14 0.01 -0.59 -0.55 8.46 7.48 3f7tB1 SER 269 HA 0.09 0.26 0.94 -0.75 4.49 5.03 3f7tB1 SER 269 HB2 0.10 -0.00 -0.05 -0.04 3.95 3.96 3f7tB1 SER 269 HB3 0.06 -0.05 -0.11 -0.04 3.93 3.79 3f7tB1 ALA 270 H 0.22 0.47 -0.15 -0.55 8.40 8.39 3f7tB1 ALA 270 HA 0.20 0.10 0.71 -0.75 4.34 4.60 3f7tB1 ALA 270 HB3 0.07 0.01 0.04 -0.04 1.41 1.48 3f7tB1 PRO 271 HA -0.92 0.11 0.47 -0.51 4.44 3.59 3f7tB1 PRO 271 HB2 -0.06 -0.09 0.01 -0.04 2.28 2.09 3f7tB1 PRO 271 HB3 -0.06 0.13 0.11 -0.04 2.02 2.15 3f7tB1 PRO 271 HG2 0.46 0.05 0.04 -0.04 2.03 2.54 3f7tB1 PRO 271 HG3 0.41 0.11 0.06 -0.04 2.03 2.57 3f7tB1 PRO 271 HD2 0.10 0.05 0.22 -0.04 3.68 4.01 3f7tB1 PRO 271 HD3 0.31 0.27 0.35 -0.04 3.65 4.54 3f7tB1 ASP 272 H -0.33 0.22 0.19 -0.55 8.40 7.93 3f7tB1 ASP 272 HA -0.12 0.10 0.34 -0.75 4.63 4.19 3f7tB1 ASP 272 HB2 -0.15 0.04 0.14 -0.04 2.71 2.69 3f7tB1 ASP 272 HB3 -0.10 0.07 0.05 -0.04 2.70 2.68 3f7tB1 ILE 273 H -0.12 0.10 -0.18 -0.55 8.25 7.50 3f7tB1 ILE 273 HA -0.07 0.13 0.39 -0.75 4.18 3.88 3f7tB1 ILE 273 HB -0.04 0.05 0.08 -0.04 1.89 1.93 3f7tB1 ILE 273 HG12 -0.05 -0.00 0.08 -0.04 1.49 1.48 3f7tB1 ILE 273 HG13 -0.02 0.08 0.01 -0.04 1.21 1.24 3f7tB1 ILE 273 HG23 -0.13 -0.01 -0.09 -0.04 0.93 0.66 3f7tB1 ILE 273 HD13 -0.08 0.00 -0.11 -0.04 0.88 0.66 3f7tB1 LEU 274 H -0.17 0.30 -0.41 -0.55 8.37 7.54 3f7tB1 LEU 274 HA -0.18 0.05 0.46 -0.75 4.35 3.92 3f7tB1 LEU 274 HB2 -0.10 0.12 0.04 -0.04 1.64 1.66 3f7tB1 LEU 274 HB3 -0.11 0.00 0.06 -0.04 1.64 1.56 3f7tB1 LEU 274 HG -0.34 -0.04 0.05 -0.04 1.64 1.27 3f7tB1 LEU 274 HD13 -0.03 0.02 0.08 -0.04 0.93 0.95 3f7tB1 LEU 274 HD23 -0.62 -0.00 0.02 -0.04 0.89 0.25 3f7tB1 VAL 275 H -0.08 0.23 -0.17 -0.55 8.24 7.67 3f7tB1 VAL 275 HA -0.03 0.09 0.77 -0.75 4.13 4.21 3f7tB1 VAL 275 HB -0.01 0.03 0.02 -0.04 2.12 2.11 3f7tB1 VAL 275 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 3f7tB1 VAL 275 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 3f7tB1 GLN 276 H -0.06 0.51 -0.13 -0.55 8.47 8.24 3f7tB1 GLN 276 HA -0.03 0.09 0.54 -0.75 4.36 4.21 3f7tB1 GLN 276 HB2 -0.04 0.02 0.10 -0.04 2.15 2.19 3f7tB1 GLN 276 HB3 -0.03 0.02 0.04 -0.04 2.02 2.02 3f7tB1 GLN 276 HG2 -0.04 0.06 -0.07 -0.04 2.40 2.31 3f7tB1 GLN 276 HG3 -0.03 -0.01 -0.05 -0.04 2.39 2.26 3f7tB1 GLN 276 HE21 -0.02 0.06 -0.09 -0.04 6.97 6.88 3f7tB1 GLN 276 HE22 -0.03 -0.06 -0.09 -0.04 7.69 7.47 3f7tB1 ASN 277 H -0.06 0.46 -0.19 -0.55 8.53 8.20 3f7tB1 ASN 277 HA -0.03 0.11 0.64 -0.75 4.76 4.72 3f7tB1 ASN 277 HB2 -0.07 0.06 0.21 -0.04 2.88 3.04 3f7tB1 ASN 277 HB3 -0.05 -0.12 -0.01 -0.04 2.79 2.57 3f7tB1 ASN 277 HD21 -0.06 -0.03 -0.02 -0.04 7.03 6.88 3f7tB1 ASN 277 HD22 -0.08 0.46 0.09 -0.04 7.74 8.17 3f7tB1 VAL 278 H -0.03 0.41 -0.15 -0.55 8.24 7.92 3f7tB1 VAL 278 HA -0.01 -0.02 0.47 -0.75 4.13 3.81 3f7tB1 VAL 278 HB -0.00 0.11 0.14 -0.04 2.12 2.33 3f7tB1 VAL 278 HG13 0.03 0.02 -0.18 -0.04 0.97 0.79 3f7tB1 VAL 278 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 3f7tB1 VAL 279 H -0.01 0.53 -0.20 -0.55 8.24 8.01 3f7tB1 VAL 279 HA 0.00 0.06 0.36 -0.75 4.13 3.80 3f7tB1 VAL 279 HB -0.01 0.06 0.11 -0.04 2.12 2.23 3f7tB1 VAL 279 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 3f7tB1 VAL 279 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.94 3f7tB1 ALA 280 H -0.02 0.37 -0.28 -0.55 8.40 7.93 3f7tB1 ALA 280 HA -0.01 0.07 0.35 -0.75 4.34 4.00 3f7tB1 ALA 280 HB3 -0.02 0.00 0.10 -0.04 1.41 1.46 3f7tB1 ARG 281 H -0.02 0.49 -0.18 -0.55 8.46 8.20 3f7tB1 ARG 281 HA -0.03 0.05 0.53 -0.75 4.34 4.13 3f7tB1 ARG 281 HB2 -0.03 -0.09 0.06 -0.04 1.90 1.80 3f7tB1 ARG 281 HB3 -0.02 0.05 0.14 -0.04 1.80 1.93 3f7tB1 ARG 281 HG2 -0.05 0.07 -0.04 -0.04 1.67 1.61 3f7tB1 ARG 281 HG3 -0.04 0.02 -0.30 -0.04 1.67 1.31 3f7tB1 ARG 281 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 3f7tB1 ARG 281 HD3 -0.05 -0.07 -0.05 -0.04 3.22 3.01 3f7tB1 LEU 282 H -0.01 0.59 -0.14 -0.55 8.37 8.26 3f7tB1 LEU 282 HA -0.01 0.02 0.37 -0.75 4.35 3.98 3f7tB1 LEU 282 HB2 0.01 0.11 0.08 -0.04 1.64 1.79 3f7tB1 LEU 282 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 3f7tB1 LEU 282 HG 0.02 0.13 -0.01 -0.04 1.64 1.74 3f7tB1 LEU 282 HD13 0.04 -0.02 -0.18 -0.04 0.93 0.73 3f7tB1 LEU 282 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 3f7tB1 GLN 283 H -0.01 0.34 -0.44 -0.55 8.47 7.81 3f7tB1 GLN 283 HA -0.00 0.13 0.46 -0.75 4.36 4.19 3f7tB1 GLN 283 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 3f7tB1 GLN 283 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.91 3f7tB1 GLN 283 HG2 -0.00 0.23 -0.22 -0.04 2.40 2.37 3f7tB1 GLN 283 HG3 -0.00 -0.05 -0.13 -0.04 2.39 2.17 3f7tB1 GLN 283 HE21 -0.00 -0.18 -0.02 -0.04 6.97 6.73 3f7tB1 GLN 283 HE22 -0.00 0.45 0.02 -0.04 7.69 8.12 3f7tB1 GLN 284 H -0.02 0.35 -0.21 -0.55 8.47 8.05 3f7tB1 GLN 284 HA -0.01 0.16 0.90 -0.75 4.36 4.65 3f7tB1 GLN 284 HB2 -0.02 -0.06 0.15 -0.04 2.15 2.18 3f7tB1 GLN 284 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 3f7tB1 GLN 284 HG2 -0.02 0.11 0.19 -0.04 2.40 2.64 3f7tB1 GLN 284 HG3 -0.03 0.19 0.08 -0.04 2.39 2.59 3f7tB1 GLN 284 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.85 3f7tB1 GLN 284 HE22 -0.02 0.03 0.03 -0.04 7.69 7.69 3f7tB1 LEU 285 H -0.02 0.23 -0.56 -0.55 8.37 7.47 3f7tB1 LEU 285 HA -0.02 0.07 0.62 -0.75 4.35 4.27 3f7tB1 LEU 285 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 3f7tB1 LEU 285 HB3 -0.02 0.01 0.09 -0.04 1.64 1.69 3f7tB1 LEU 285 HG -0.05 -0.04 0.02 -0.04 1.64 1.53 3f7tB1 LEU 285 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.75 3f7tB1 LEU 285 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.62 3f7tB1 GLY 286 H -0.01 0.16 -0.46 -0.55 8.43 7.57 3f7tB1 GLY 286 HA2 -0.00 -0.05 0.21 -0.51 4.01 3.66 3f7tB1 GLY 286 HA3 -0.00 0.14 0.80 -0.51 4.01 4.44 3f7tB1 GLY 287 H -0.00 0.24 0.14 -0.55 8.43 8.26 3f7tB1 GLY 287 HA2 0.01 0.38 0.40 -0.51 4.01 4.28 3f7tB1 GLY 287 HA3 0.01 -0.12 0.07 -0.51 4.01 3.46 3f7tB1 GLY 288 H 0.01 0.41 0.28 -0.55 8.43 8.58 3f7tB1 GLY 288 HA2 0.00 0.10 0.65 -0.51 4.01 4.25 3f7tB1 GLY 288 HA3 0.00 -0.01 0.42 -0.51 4.01 3.91 3f7tB1 GLU 289 H 0.00 0.07 0.14 -0.55 8.60 8.26 3f7tB1 GLU 289 HA -0.00 0.01 0.56 -0.75 4.29 4.11 3f7tB1 GLU 289 HB2 0.00 -0.03 0.13 -0.04 2.09 2.15 3f7tB1 GLU 289 HB3 0.00 0.12 -0.05 -0.04 1.99 2.01 3f7tB1 GLU 289 HG2 -0.00 -0.00 0.07 -0.04 2.34 2.37 3f7tB1 GLU 289 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 3f7tB1 ALA 290 H 0.00 0.02 0.13 -0.55 8.40 8.01 3f7tB1 ALA 290 HA 0.01 0.15 0.45 -0.75 4.34 4.19 3f7tB1 ALA 290 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.31 3f7tB1 ILE 291 H 0.01 0.81 0.34 -0.55 8.25 8.86 3f7tB1 ILE 291 HA 0.00 0.19 0.96 -0.75 4.18 4.59 3f7tB1 ILE 291 HB 0.01 -0.01 0.22 -0.04 1.89 2.06 3f7tB1 ILE 291 HG12 0.00 -0.04 -0.04 -0.04 1.49 1.38 3f7tB1 ILE 291 HG13 0.00 0.10 -0.21 -0.04 1.21 1.07 3f7tB1 ILE 291 HG23 0.01 0.00 -0.13 -0.04 0.93 0.76 3f7tB1 ILE 291 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 3f7tB1 PRO 292 HA 0.01 0.04 0.67 -0.51 4.44 4.64 3f7tB1 PRO 292 HB2 0.00 0.11 -0.05 -0.04 2.28 2.30 3f7tB1 PRO 292 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 3f7tB1 PRO 292 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 3f7tB1 PRO 292 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 3f7tB1 PRO 292 HD2 0.00 0.11 0.26 -0.04 3.68 4.00 3f7tB1 PRO 292 HD3 0.00 0.18 0.05 -0.04 3.65 3.83 3f7tB1 LEU 293 H 0.01 0.64 0.29 -0.55 8.37 8.76 3f7tB1 LEU 293 HA 0.01 0.09 0.71 -0.75 4.35 4.40 3f7tB1 LEU 293 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 3f7tB1 LEU 293 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 3f7tB1 LEU 293 HG 0.01 0.04 -0.01 -0.04 1.64 1.63 3f7tB1 LEU 293 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.77 3f7tB1 LEU 293 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3f7tB1 GLU 294 H 0.01 0.10 0.14 -0.55 8.60 8.30 3f7tB1 GLU 294 HA 0.01 0.08 0.57 -0.75 4.29 4.20 3f7tB1 GLU 294 HB2 0.01 -0.01 0.04 -0.04 2.09 2.08 3f7tB1 GLU 294 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 3f7tB1 GLU 294 HG2 0.01 -0.01 0.06 -0.04 2.34 2.35 3f7tB1 GLU 294 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 3f7tB1 GLY 295 H 0.01 0.19 0.13 -0.55 8.43 8.22 3f7tB1 GLY 295 HA2 0.01 0.14 0.88 -0.51 4.01 4.53 3f7tB1 GLY 295 HA3 0.02 0.13 0.01 -0.51 4.01 3.65 3f7tB1 ARG 296 H 0.02 0.14 0.12 -0.55 8.46 8.19 3f7tB1 ARG 296 HA 0.02 -0.02 0.50 -0.75 4.34 4.09 3f7tB1 ARG 296 HB2 0.03 0.02 0.18 -0.04 1.90 2.09 3f7tB1 ARG 296 HB3 0.04 -0.04 -0.01 -0.04 1.80 1.74 3f7tB1 ARG 296 HG2 0.05 -0.08 0.01 -0.04 1.67 1.61 3f7tB1 ARG 296 HG3 0.04 0.14 -0.01 -0.04 1.67 1.80 3f7tB1 ARG 296 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 3f7tB1 ARG 296 HD3 0.02 0.01 0.09 -0.04 3.22 3.30 3f7tB1 GLU 297 H 0.02 0.08 0.18 -0.55 8.60 8.33 3f7tB1 GLU 297 HA 0.02 0.10 0.61 -0.75 4.29 4.26 3f7tB1 GLU 297 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3f7tB1 GLU 297 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 3f7tB1 GLU 297 HG2 -0.01 -0.13 -0.47 -0.04 2.34 1.70 3f7tB1 GLU 297 HG3 -0.00 0.09 -0.14 -0.04 2.34 2.25 3f7tB1 GLU 298 H 0.03 0.24 0.16 -0.55 8.60 8.48 3f7tB1 GLU 298 HA 0.03 0.13 0.83 -0.75 4.29 4.52 3f7tB1 GLU 298 HB2 0.09 0.06 0.14 -0.04 2.09 2.33 3f7tB1 GLU 298 HB3 0.16 -0.14 0.10 -0.04 1.99 2.07 3f7tB1 GLU 298 HG2 0.17 0.06 -0.10 -0.04 2.34 2.42 3f7tB1 GLU 298 HG3 0.09 0.14 -0.12 -0.04 2.34 2.41 3f7tB1 ASN 299 H -0.10 0.09 0.07 -0.55 8.53 8.04 3f7tB1 ASN 299 HA -0.05 0.31 0.95 -0.75 4.76 5.21 3f7tB1 ASN 299 HB2 -0.05 0.03 0.13 -0.04 2.88 2.95 3f7tB1 ASN 299 HB3 -0.04 0.04 -0.16 -0.04 2.79 2.60 3f7tB1 ASN 299 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 3f7tB1 ASN 299 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.65 3f7tB1 ILE 300 H -0.23 -0.02 0.05 -0.55 8.25 7.50 3f7tB1 ILE 300 HA -0.27 0.19 0.62 -0.75 4.18 3.97 3f7tB1 ILE 300 HB -0.63 -0.13 0.12 -0.04 1.89 1.21 3f7tB1 ILE 300 HG12 -0.32 0.13 0.01 -0.04 1.49 1.27 3f7tB1 ILE 300 HG13 -0.42 -0.11 0.06 -0.04 1.21 0.71 3f7tB1 ILE 300 HG23 -0.78 0.00 -0.12 -0.04 0.93 -0.01 3f7tB1 ILE 300 HD13 -0.79 -0.01 0.04 -0.04 0.88 0.08 3f7tB1 VAL 301 H -0.26 0.31 0.24 -0.55 8.24 7.98 3f7tB1 VAL 301 HA -0.19 0.07 0.70 -0.75 4.13 3.96 3f7tB1 VAL 301 HB -0.09 0.02 0.07 -0.04 2.12 2.08 3f7tB1 VAL 301 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 3f7tB1 VAL 301 HG23 -0.06 0.02 -0.19 -0.04 0.95 0.69 3f7tB1 PHE 302 H -0.03 0.19 0.11 -0.55 8.34 8.06 3f7tB1 PHE 302 HA -0.01 0.21 0.93 -0.75 4.62 5.00 3f7tB1 PHE 302 HB2 0.00 0.02 0.06 -0.04 3.15 3.20 3f7tB1 PHE 302 HB3 0.00 0.15 0.00 -0.04 3.06 3.17 3f7tB1 PHE 302 HD2 0.01 0.06 -0.15 -0.04 7.28 7.17 3f7tB1 PHE 302 HE2 0.04 -0.06 -0.02 -0.04 7.38 7.30 3f7tB1 PHE 302 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 3f7tB1 GLU 303 H 0.14 0.13 0.08 -0.55 8.60 8.41 3f7tB1 GLU 303 HA 0.05 0.04 0.33 -0.75 4.29 3.96 3f7tB1 GLU 303 HB2 0.05 -0.03 0.05 -0.04 2.09 2.13 3f7tB1 GLU 303 HB3 0.03 0.17 0.02 -0.04 1.99 2.18 3f7tB1 GLU 303 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 3f7tB1 GLU 303 HG3 0.04 -0.07 -0.04 -0.04 2.34 2.24 3f7tB1 VAL 304 H 0.03 0.07 0.12 -0.55 8.24 7.91 3f7tB1 VAL 304 HA 0.01 0.09 0.51 -0.75 4.13 3.99 3f7tB1 VAL 304 HB 0.00 -0.09 0.08 -0.04 2.12 2.07 3f7tB1 VAL 304 HG13 -0.04 0.04 -0.32 -0.04 0.97 0.61 3f7tB1 VAL 304 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 3f7tB1 PRO 305 HA 0.03 0.07 0.47 -0.51 4.44 4.51 3f7tB1 PRO 305 HB2 0.04 -0.05 -0.01 -0.04 2.28 2.21 3f7tB1 PRO 305 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 3f7tB1 PRO 305 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 3f7tB1 PRO 305 HG3 0.06 0.10 0.10 -0.04 2.03 2.24 3f7tB1 PRO 305 HD2 -0.04 0.10 0.15 -0.04 3.68 3.85 3f7tB1 PRO 305 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 3f7tB1 LYS 306 H 0.03 0.15 0.15 -0.55 8.42 8.20 3f7tB1 LYS 306 HA 0.00 0.10 0.23 -0.75 4.32 3.91 3f7tB1 LYS 306 HB2 0.01 0.05 0.07 -0.04 1.87 1.96 3f7tB1 LYS 306 HB3 0.02 0.01 0.13 -0.04 1.79 1.91 3f7tB1 LYS 306 HG2 0.04 -0.07 0.11 -0.04 1.46 1.49 3f7tB1 LYS 306 HG3 0.04 0.07 -0.13 -0.04 1.46 1.40 3f7tB1 LYS 306 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 3f7tB1 LYS 306 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 3f7tB1 LYS 306 HE2 0.03 -0.02 0.03 -0.04 2.99 2.98 3f7tB1 LYS 306 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 3f7tB1 GLU 307 H 0.05 0.02 -0.30 -0.55 8.60 7.83 3f7tB1 GLU 307 HA 0.03 0.11 0.35 -0.75 4.29 4.03 3f7tB1 GLU 307 HB2 0.20 -0.04 -0.04 -0.04 2.09 2.17 3f7tB1 GLU 307 HB3 0.22 0.08 0.03 -0.04 1.99 2.29 3f7tB1 GLU 307 HG2 0.20 0.06 0.01 -0.04 2.34 2.57 3f7tB1 GLU 307 HG3 0.10 0.01 0.01 -0.04 2.34 2.42 3f7tB1 LEU 308 H -0.08 0.40 -0.50 -0.55 8.37 7.64 3f7tB1 LEU 308 HA -0.16 0.27 0.78 -0.75 4.35 4.48 3f7tB1 LEU 308 HB2 -0.17 -0.01 -0.02 -0.04 1.64 1.40 3f7tB1 LEU 308 HB3 -0.18 -0.01 0.07 -0.04 1.64 1.48 3f7tB1 LEU 308 HG -0.74 -0.12 -0.23 -0.04 1.64 0.51 3f7tB1 LEU 308 HD13 -0.42 0.00 -0.01 -0.04 0.93 0.45 3f7tB1 LEU 308 HD23 -0.68 0.05 -0.14 -0.04 0.89 0.07 3f7tB1 ARG 309 H -0.05 0.34 -0.28 -0.55 8.46 7.93 3f7tB1 ARG 309 HA -0.03 -0.03 0.51 -0.75 4.34 4.03 3f7tB1 ARG 309 HB2 -0.02 0.17 0.11 -0.04 1.90 2.12 3f7tB1 ARG 309 HB3 -0.02 -0.06 -0.07 -0.04 1.80 1.61 3f7tB1 ARG 309 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.50 3f7tB1 ARG 309 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 3f7tB1 ARG 309 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 3f7tB1 ARG 309 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3f7tB1 VAL 310 H -0.02 0.07 0.06 -0.55 8.24 7.79 3f7tB1 VAL 310 HA -0.02 -0.02 0.18 -0.75 4.13 3.51 3f7tB1 VAL 310 HB -0.03 0.13 -0.21 -0.04 2.12 1.97 3f7tB1 VAL 310 HG13 -0.03 0.01 0.04 -0.04 0.97 0.95 3f7tB1 VAL 310 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86