============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 5 1.000 13.365 18.100 50.690 -99.200 -91.000 PHE 6 1.000 10.140 21.422 44.055 -99.200 -91.000 PHE 20 1.000 6.830 17.686 44.008 -99.200 -91.000 PHE 23 1.000 4.232 8.752 38.441 -99.200 -91.000 PHE 34 1.000 11.197 17.591 39.708 -99.200 -91.000 PHE 44 1.000 23.377 22.174 36.273 -99.200 -91.000 TYR 46 0.840 14.130 21.829 39.499 -99.200 -91.000 HIS 50 0.900 11.351 33.368 40.318 -99.200 -91.000 PHE 51 1.000 6.811 26.564 41.981 -99.200 -91.000 HIS 52 0.900 8.691 30.346 35.136 -99.200 -91.000 PHE 58 1.000 -2.781 25.446 32.407 -99.200 -91.000 PHE 65 1.000 18.725 25.289 36.836 -99.200 -91.000 TYR 77 0.840 19.649 13.544 30.940 -99.200 -91.000 PHE 81 1.000 15.229 15.781 29.387 -99.200 -91.000 PHE 86 1.000 4.815 13.309 24.327 -99.200 -91.000 HIS 90 0.900 -0.215 16.453 30.997 -99.200 -91.000 PHE 110 1.000 9.122 22.382 38.633 -99.200 -91.000 PHE 111 1.000 2.809 21.359 32.968 -99.200 -91.000 TRP 119 1.040 -5.284 21.872 27.771 -99.200 -91.000 TRP6 119 1.020 -6.687 21.874 29.668 -99.200 -91.000 HIS 124 0.900 3.672 20.804 27.766 -99.200 -91.000 PHE 127 1.000 8.770 15.394 35.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cfeA1 MET 1 HA 0.02 -0.05 0.14 -0.75 4.52 3.88 2cfeA1 MET 1 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 2cfeA1 MET 1 HB3 0.02 -0.05 0.14 -0.04 2.03 2.10 2cfeA1 MET 1 HG2 0.01 0.02 0.02 -0.04 2.63 2.65 2cfeA1 MET 1 HG3 0.02 -0.01 0.02 -0.04 2.56 2.54 2cfeA1 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.08 2cfeA1 SER 2 H 0.02 0.16 0.12 -0.55 8.46 8.21 2cfeA1 SER 2 HA 0.02 0.05 0.67 -0.75 4.49 4.49 2cfeA1 SER 2 HB2 0.03 -0.06 0.14 -0.04 3.95 4.02 2cfeA1 SER 2 HB3 0.04 0.18 0.16 -0.04 3.93 4.27 2cfeA1 ASN 3 H 0.03 0.13 0.24 -0.55 8.53 8.39 2cfeA1 ASN 3 HA 0.04 0.02 0.74 -0.75 4.76 4.81 2cfeA1 ASN 3 HB2 0.05 -0.02 0.13 -0.04 2.88 3.00 2cfeA1 ASN 3 HB3 0.05 0.13 0.23 -0.04 2.79 3.16 2cfeA1 ASN 3 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 2cfeA1 ASN 3 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2cfeA1 VAL 4 H 0.13 0.48 0.39 -0.55 8.24 8.69 2cfeA1 VAL 4 HA 0.17 0.22 1.06 -0.75 4.13 4.82 2cfeA1 VAL 4 HB 0.03 0.06 0.17 -0.04 2.12 2.33 2cfeA1 VAL 4 HG13 0.07 0.01 -0.17 -0.04 0.97 0.83 2cfeA1 VAL 4 HG23 0.21 -0.03 -0.12 -0.04 0.95 0.97 2cfeA1 PHE 5 H -0.06 0.57 0.35 -0.55 8.34 8.65 2cfeA1 PHE 5 HA 0.08 0.21 0.98 -0.75 4.62 5.14 2cfeA1 PHE 5 HB2 0.05 0.04 -0.04 -0.04 3.15 3.16 2cfeA1 PHE 5 HB3 0.04 -0.05 -0.28 -0.04 3.06 2.72 2cfeA1 PHE 5 HD2 0.09 -0.02 -0.52 -0.04 7.28 6.79 2cfeA1 PHE 5 HE2 0.06 0.06 -0.36 -0.04 7.38 7.10 2cfeA1 PHE 5 HZ 0.04 0.07 -0.28 -0.04 7.32 7.11 2cfeA1 PHE 6 H 0.32 0.67 0.37 -0.55 8.34 9.14 2cfeA1 PHE 6 HA -0.04 0.29 1.08 -0.75 4.62 5.20 2cfeA1 PHE 6 HB2 0.25 -0.11 0.12 -0.04 3.15 3.37 2cfeA1 PHE 6 HB3 0.20 0.06 -0.07 -0.04 3.06 3.21 2cfeA1 PHE 6 HD2 0.22 0.09 -0.07 -0.04 7.28 7.47 2cfeA1 PHE 6 HE2 0.03 -0.00 -0.13 -0.04 7.38 7.23 2cfeA1 PHE 6 HZ -0.96 -0.00 -0.14 -0.04 7.32 6.18 2cfeA1 ASP 7 H 0.28 0.79 0.28 -0.55 8.40 9.20 2cfeA1 ASP 7 HA 0.22 0.11 0.88 -0.75 4.63 5.09 2cfeA1 ASP 7 HB2 0.20 -0.08 0.17 -0.04 2.71 2.95 2cfeA1 ASP 7 HB3 0.15 0.04 -0.03 -0.04 2.70 2.81 2cfeA1 ILE 8 H 0.14 0.70 0.36 -0.55 8.25 8.89 2cfeA1 ILE 8 HA 0.13 0.32 0.97 -0.75 4.18 4.85 2cfeA1 ILE 8 HB 0.09 -0.02 0.05 -0.04 1.89 1.97 2cfeA1 ILE 8 HG12 0.23 -0.01 -0.21 -0.04 1.49 1.46 2cfeA1 ILE 8 HG13 0.15 -0.03 -0.17 -0.04 1.21 1.11 2cfeA1 ILE 8 HG23 0.07 0.00 -0.19 -0.04 0.93 0.78 2cfeA1 ILE 8 HD13 0.33 0.01 -0.22 -0.04 0.88 0.96 2cfeA1 THR 9 H 0.09 0.57 0.38 -0.55 8.28 8.77 2cfeA1 THR 9 HA 0.05 0.24 0.79 -0.75 4.39 4.72 2cfeA1 THR 9 HB 0.04 -0.07 -0.38 -0.04 4.32 3.87 2cfeA1 THR 9 HG23 0.05 0.01 -0.34 -0.04 1.22 0.90 2cfeA1 LYS 10 H 0.04 0.80 0.17 -0.55 8.42 8.87 2cfeA1 LYS 10 HA 0.04 0.23 0.85 -0.75 4.32 4.69 2cfeA1 LYS 10 HB2 0.03 -0.01 -0.06 -0.04 1.87 1.78 2cfeA1 LYS 10 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 2cfeA1 LYS 10 HG2 0.02 0.00 -0.23 -0.04 1.46 1.21 2cfeA1 LYS 10 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.33 2cfeA1 LYS 10 HD2 0.01 0.02 -0.08 -0.04 1.69 1.61 2cfeA1 LYS 10 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2cfeA1 LYS 10 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.89 2cfeA1 LYS 10 HE3 0.02 0.01 -0.08 -0.04 2.99 2.89 2cfeA1 ASN 11 H 0.03 0.68 0.26 -0.55 8.53 8.95 2cfeA1 ASN 11 HA 0.02 0.02 0.37 -0.75 4.76 4.41 2cfeA1 ASN 11 HB2 0.02 0.13 -0.05 -0.04 2.88 2.94 2cfeA1 ASN 11 HB3 0.01 0.03 0.25 -0.04 2.79 3.04 2cfeA1 ASN 11 HD21 0.01 0.08 0.08 -0.04 7.03 7.16 2cfeA1 ASN 11 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2cfeA1 GLY 12 H 0.03 0.05 -0.44 -0.55 8.43 7.53 2cfeA1 GLY 12 HA2 0.03 -0.02 0.22 -0.51 4.01 3.73 2cfeA1 GLY 12 HA3 0.02 0.16 0.52 -0.51 4.01 4.20 2cfeA1 ALA 13 H 0.03 0.55 -0.35 -0.55 8.40 8.08 2cfeA1 ALA 13 HA 0.02 0.17 0.80 -0.75 4.34 4.58 2cfeA1 ALA 13 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2cfeA1 PRO 14 HA 0.04 0.10 0.53 -0.51 4.44 4.61 2cfeA1 PRO 14 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 2cfeA1 PRO 14 HB3 0.04 -0.02 0.06 -0.04 2.02 2.05 2cfeA1 PRO 14 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2cfeA1 PRO 14 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2cfeA1 PRO 14 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 2cfeA1 PRO 14 HD3 0.03 0.27 0.29 -0.04 3.65 4.19 2cfeA1 LEU 15 H 0.05 0.66 0.44 -0.55 8.37 8.97 2cfeA1 LEU 15 HA 0.02 0.17 0.81 -0.75 4.35 4.60 2cfeA1 LEU 15 HB2 0.03 -0.00 -0.13 -0.04 1.64 1.50 2cfeA1 LEU 15 HB3 0.04 -0.01 -0.09 -0.04 1.64 1.54 2cfeA1 LEU 15 HG 0.01 -0.07 -0.06 -0.04 1.64 1.48 2cfeA1 LEU 15 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2cfeA1 LEU 15 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 2cfeA1 GLY 16 H 0.05 0.21 0.29 -0.55 8.43 8.43 2cfeA1 GLY 16 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 2cfeA1 GLY 16 HA3 0.02 0.15 0.75 -0.51 4.01 4.42 2cfeA1 THR 17 H 0.02 0.19 0.21 -0.55 8.28 8.16 2cfeA1 THR 17 HA 0.14 0.35 1.12 -0.75 4.39 5.25 2cfeA1 THR 17 HB 0.01 -0.05 0.08 -0.04 4.32 4.31 2cfeA1 THR 17 HG23 0.10 0.01 -0.26 -0.04 1.22 1.03 2cfeA1 ILE 18 H 0.14 0.68 0.39 -0.55 8.25 8.91 2cfeA1 ILE 18 HA -0.16 0.20 1.03 -0.75 4.18 4.49 2cfeA1 ILE 18 HB -0.08 -0.05 0.10 -0.04 1.89 1.82 2cfeA1 ILE 18 HG12 -0.05 0.06 -0.04 -0.04 1.49 1.42 2cfeA1 ILE 18 HG13 0.07 -0.03 -0.20 -0.04 1.21 1.00 2cfeA1 ILE 18 HG23 -0.76 0.01 -0.09 -0.04 0.93 0.04 2cfeA1 ILE 18 HD13 0.18 0.00 -0.15 -0.04 0.88 0.87 2cfeA1 LYS 19 H -0.29 0.56 0.33 -0.55 8.42 8.46 2cfeA1 LYS 19 HA -0.07 0.31 1.11 -0.75 4.32 4.91 2cfeA1 LYS 19 HB2 -0.11 -0.13 0.07 -0.04 1.87 1.66 2cfeA1 LYS 19 HB3 -0.03 0.08 0.03 -0.04 1.79 1.83 2cfeA1 LYS 19 HG2 0.04 0.07 -0.17 -0.04 1.46 1.36 2cfeA1 LYS 19 HG3 -0.05 -0.07 -0.31 -0.04 1.46 0.99 2cfeA1 LYS 19 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.48 2cfeA1 LYS 19 HD3 -0.03 0.03 -0.09 -0.04 1.68 1.55 2cfeA1 LYS 19 HE2 -0.09 0.02 -0.14 -0.04 2.99 2.75 2cfeA1 LYS 19 HE3 -0.05 -0.03 -0.13 -0.04 2.99 2.73 2cfeA1 PHE 20 H 0.11 0.79 0.41 -0.55 8.34 9.09 2cfeA1 PHE 20 HA -0.14 0.18 1.21 -0.75 4.62 5.12 2cfeA1 PHE 20 HB2 -0.15 -0.05 -0.09 -0.04 3.15 2.82 2cfeA1 PHE 20 HB3 -0.28 0.04 -0.10 -0.04 3.06 2.68 2cfeA1 PHE 20 HD2 -0.26 0.02 -0.34 -0.04 7.28 6.66 2cfeA1 PHE 20 HE2 -0.68 -0.00 -0.21 -0.04 7.38 6.45 2cfeA1 PHE 20 HZ -0.21 0.00 -0.17 -0.04 7.32 6.90 2cfeA1 LYS 21 H -0.07 0.62 0.37 -0.55 8.42 8.78 2cfeA1 LYS 21 HA -0.05 0.13 0.91 -0.75 4.32 4.56 2cfeA1 LYS 21 HB2 -0.07 0.06 0.12 -0.04 1.87 1.94 2cfeA1 LYS 21 HB3 -0.04 0.00 0.09 -0.04 1.79 1.80 2cfeA1 LYS 21 HG2 -0.12 0.09 0.10 -0.04 1.46 1.50 2cfeA1 LYS 21 HG3 -0.37 -0.07 -0.12 -0.04 1.46 0.87 2cfeA1 LYS 21 HD2 0.10 0.01 -0.05 -0.04 1.69 1.71 2cfeA1 LYS 21 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2cfeA1 LYS 21 HE2 0.07 0.05 -0.08 -0.04 2.99 2.99 2cfeA1 LYS 21 HE3 0.33 -0.04 -0.09 -0.04 2.99 3.15 2cfeA1 LEU 22 H -0.11 0.26 0.17 -0.55 8.37 8.14 2cfeA1 LEU 22 HA -0.41 0.19 1.08 -0.75 4.35 4.46 2cfeA1 LEU 22 HB2 -0.01 0.02 0.04 -0.04 1.64 1.66 2cfeA1 LEU 22 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 2cfeA1 LEU 22 HG -0.00 -0.01 -0.13 -0.04 1.64 1.45 2cfeA1 LEU 22 HD13 0.18 0.03 -0.04 -0.04 0.93 1.06 2cfeA1 LEU 22 HD23 -0.19 0.02 -0.21 -0.04 0.89 0.47 2cfeA1 PHE 23 H -0.11 0.79 0.20 -0.55 8.34 8.67 2cfeA1 PHE 23 HA 0.01 0.14 0.57 -0.75 4.62 4.59 2cfeA1 PHE 23 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 2cfeA1 PHE 23 HB3 -0.00 -0.06 0.08 -0.04 3.06 3.04 2cfeA1 PHE 23 HD2 -0.05 -0.01 -0.27 -0.04 7.28 6.91 2cfeA1 PHE 23 HE2 -0.08 0.06 -0.18 -0.04 7.38 7.15 2cfeA1 PHE 23 HZ -0.06 0.05 -0.19 -0.04 7.32 7.08 2cfeA1 ASP 24 H 0.09 0.48 -0.07 -0.55 8.40 8.36 2cfeA1 ASP 24 HA 0.08 0.02 0.05 -0.75 4.63 4.02 2cfeA1 ASP 24 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 2cfeA1 ASP 24 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 2cfeA1 ASP 25 H 0.10 0.08 -0.28 -0.55 8.40 7.75 2cfeA1 ASP 25 HA 0.03 0.12 0.39 -0.75 4.63 4.42 2cfeA1 ASP 25 HB2 0.05 -0.04 -0.02 -0.04 2.71 2.66 2cfeA1 ASP 25 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 2cfeA1 VAL 26 H 0.09 0.24 -0.33 -0.55 8.24 7.69 2cfeA1 VAL 26 HA 0.01 0.22 0.91 -0.75 4.13 4.52 2cfeA1 VAL 26 HB 0.05 0.03 0.08 -0.04 2.12 2.23 2cfeA1 VAL 26 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.79 2cfeA1 VAL 26 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 2cfeA1 VAL 27 H 0.10 0.54 0.06 -0.55 8.24 8.39 2cfeA1 VAL 27 HA 0.04 0.19 0.79 -0.75 4.13 4.39 2cfeA1 VAL 27 HB 0.09 -0.19 0.17 -0.04 2.12 2.14 2cfeA1 VAL 27 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 2cfeA1 VAL 27 HG23 0.19 0.02 0.13 -0.04 0.95 1.25 2cfeA1 PRO 28 HA 0.05 0.00 0.43 -0.51 4.44 4.41 2cfeA1 PRO 28 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2cfeA1 PRO 28 HB3 0.02 0.19 0.14 -0.04 2.02 2.33 2cfeA1 PRO 28 HG2 0.00 -0.08 0.07 -0.04 2.03 1.98 2cfeA1 PRO 28 HG3 0.01 0.11 0.02 -0.04 2.03 2.13 2cfeA1 PRO 28 HD2 0.02 0.18 -0.12 -0.04 3.68 3.72 2cfeA1 PRO 28 HD3 0.03 0.26 -0.35 -0.04 3.65 3.55 2cfeA1 LYS 29 H 0.01 0.17 -0.14 -0.55 8.42 7.90 2cfeA1 LYS 29 HA 0.03 0.13 0.44 -0.75 4.32 4.17 2cfeA1 LYS 29 HB2 -0.02 -0.03 0.04 -0.04 1.87 1.83 2cfeA1 LYS 29 HB3 -0.25 0.04 -0.02 -0.04 1.79 1.51 2cfeA1 LYS 29 HG2 -0.13 0.05 -0.00 -0.04 1.46 1.33 2cfeA1 LYS 29 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 2cfeA1 LYS 29 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 2cfeA1 LYS 29 HD3 -0.26 0.01 -0.01 -0.04 1.68 1.38 2cfeA1 LYS 29 HE2 -0.12 0.02 -0.00 -0.04 2.99 2.84 2cfeA1 LYS 29 HE3 -0.06 0.01 0.00 -0.04 2.99 2.90 2cfeA1 THR 30 H 0.08 0.08 -0.18 -0.55 8.28 7.71 2cfeA1 THR 30 HA 0.19 0.10 0.50 -0.75 4.39 4.43 2cfeA1 THR 30 HB 0.05 0.08 0.07 -0.04 4.32 4.48 2cfeA1 THR 30 HG23 -0.25 0.01 -0.08 -0.04 1.22 0.86 2cfeA1 ALA 31 H 0.05 0.65 -0.09 -0.55 8.40 8.46 2cfeA1 ALA 31 HA 0.06 0.02 0.44 -0.75 4.34 4.12 2cfeA1 ALA 31 HB3 0.08 0.02 -0.04 -0.04 1.41 1.42 2cfeA1 ALA 32 H 0.03 0.54 -0.22 -0.55 8.40 8.20 2cfeA1 ALA 32 HA 0.00 0.02 0.33 -0.75 4.34 3.94 2cfeA1 ALA 32 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 2cfeA1 ASN 33 H -0.03 0.43 -0.27 -0.55 8.53 8.12 2cfeA1 ASN 33 HA -0.28 -0.01 0.50 -0.75 4.76 4.21 2cfeA1 ASN 33 HB2 -0.31 0.03 0.15 -0.04 2.88 2.71 2cfeA1 ASN 33 HB3 -0.02 0.14 0.20 -0.04 2.79 3.07 2cfeA1 ASN 33 HD21 0.27 0.34 0.12 -0.04 7.03 7.72 2cfeA1 ASN 33 HD22 0.24 -0.02 -0.02 -0.04 7.74 7.90 2cfeA1 PHE 34 H 0.06 0.50 -0.12 -0.55 8.34 8.22 2cfeA1 PHE 34 HA 0.05 0.03 0.33 -0.75 4.62 4.27 2cfeA1 PHE 34 HB2 -0.28 0.05 0.06 -0.04 3.15 2.94 2cfeA1 PHE 34 HB3 -0.02 0.08 0.09 -0.04 3.06 3.17 2cfeA1 PHE 34 HD2 0.05 0.05 -0.18 -0.04 7.28 7.16 2cfeA1 PHE 34 HE2 -1.05 -0.01 -0.16 -0.04 7.38 6.12 2cfeA1 PHE 34 HZ -1.20 -0.02 -0.16 -0.04 7.32 5.90 2cfeA1 ARG 35 H 0.11 0.66 -0.13 -0.55 8.46 8.54 2cfeA1 ARG 35 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 2cfeA1 ARG 35 HB2 0.07 0.04 0.08 -0.04 1.90 2.04 2cfeA1 ARG 35 HB3 -0.00 0.07 0.13 -0.04 1.80 1.95 2cfeA1 ARG 35 HG2 -0.03 -0.06 -0.15 -0.04 1.67 1.39 2cfeA1 ARG 35 HG3 0.02 -0.01 0.00 -0.04 1.67 1.64 2cfeA1 ARG 35 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 2cfeA1 ARG 35 HD3 0.01 -0.05 0.02 -0.04 3.22 3.16 2cfeA1 ALA 36 H -0.11 0.65 -0.13 -0.55 8.40 8.26 2cfeA1 ALA 36 HA -0.16 -0.03 0.46 -0.75 4.34 3.85 2cfeA1 ALA 36 HB3 -0.21 0.02 0.13 -0.04 1.41 1.31 2cfeA1 LEU 37 H -0.27 0.55 -0.17 -0.55 8.37 7.93 2cfeA1 LEU 37 HA -0.50 0.12 0.67 -0.75 4.35 3.89 2cfeA1 LEU 37 HB2 -0.72 0.12 0.18 -0.04 1.64 1.17 2cfeA1 LEU 37 HB3 -1.31 -0.16 0.15 -0.04 1.64 0.28 2cfeA1 LEU 37 HG -0.23 0.13 0.08 -0.04 1.64 1.58 2cfeA1 LEU 37 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 2cfeA1 LEU 37 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.67 2cfeA1 CYS 38 H -0.28 0.49 -0.21 -0.55 8.50 7.95 2cfeA1 CYS 38 HA -0.07 -0.04 0.48 -0.75 4.58 4.19 2cfeA1 CYS 38 HB2 -0.13 0.20 0.15 -0.04 2.97 3.15 2cfeA1 CYS 38 HB3 -0.13 -0.11 0.01 -0.04 2.97 2.70 2cfeA1 THR 39 H -0.16 0.46 0.02 -0.55 8.28 8.05 2cfeA1 THR 39 HA -0.10 0.07 0.57 -0.75 4.39 4.18 2cfeA1 THR 39 HB -0.08 0.01 0.12 -0.04 4.32 4.32 2cfeA1 THR 39 HG23 -0.06 0.03 0.06 -0.04 1.22 1.21 2cfeA1 GLY 40 H -0.26 0.40 -0.28 -0.55 8.43 7.74 2cfeA1 GLY 40 HA2 -0.33 0.21 0.20 -0.51 4.01 3.57 2cfeA1 GLY 40 HA3 -0.20 0.10 0.38 -0.51 4.01 3.78 2cfeA1 GLU 41 H -0.22 0.13 -0.10 -0.55 8.60 7.86 2cfeA1 GLU 41 HA -0.15 0.10 0.16 -0.75 4.29 3.65 2cfeA1 GLU 41 HB2 -0.12 0.02 0.07 -0.04 2.09 2.01 2cfeA1 GLU 41 HB3 -0.12 0.00 0.06 -0.04 1.99 1.89 2cfeA1 GLU 41 HG2 -0.22 -0.00 0.13 -0.04 2.34 2.21 2cfeA1 GLU 41 HG3 -0.19 0.03 -0.13 -0.04 2.34 2.02 2cfeA1 LYS 42 H -0.44 0.13 -0.26 -0.55 8.42 7.29 2cfeA1 LYS 42 HA -0.26 0.16 0.70 -0.75 4.32 4.16 2cfeA1 LYS 42 HB2 -1.17 0.02 -0.01 -0.04 1.87 0.67 2cfeA1 LYS 42 HB3 -0.50 0.03 0.13 -0.04 1.79 1.41 2cfeA1 LYS 42 HG2 -0.36 -0.08 -0.02 -0.04 1.46 0.96 2cfeA1 LYS 42 HG3 -0.33 -0.01 0.02 -0.04 1.46 1.10 2cfeA1 LYS 42 HD2 -0.16 0.04 0.03 -0.04 1.69 1.57 2cfeA1 LYS 42 HD3 -0.19 0.02 -0.14 -0.04 1.68 1.33 2cfeA1 LYS 42 HE2 -0.17 -0.05 -0.02 -0.04 2.99 2.70 2cfeA1 LYS 42 HE3 -0.17 0.05 0.02 -0.04 2.99 2.85 2cfeA1 GLY 43 H -0.31 0.56 -0.21 -0.55 8.43 7.92 2cfeA1 GLY 43 HA2 -0.12 0.03 0.28 -0.51 4.01 3.70 2cfeA1 GLY 43 HA3 -0.06 0.11 0.68 -0.51 4.01 4.23 2cfeA1 PHE 44 H -0.68 0.17 -0.09 -0.55 8.34 7.18 2cfeA1 PHE 44 HA -0.25 0.15 0.58 -0.75 4.62 4.34 2cfeA1 PHE 44 HB2 -0.40 -0.06 0.03 -0.04 3.15 2.67 2cfeA1 PHE 44 HB3 -0.10 0.13 -0.13 -0.04 3.06 2.92 2cfeA1 PHE 44 HD2 -0.27 0.03 -0.36 -0.04 7.28 6.64 2cfeA1 PHE 44 HE2 -0.03 0.03 -0.22 -0.04 7.38 7.12 2cfeA1 PHE 44 HZ -0.05 0.04 -0.12 -0.04 7.32 7.14 2cfeA1 GLY 45 H -0.71 0.31 0.20 -0.55 8.43 7.68 2cfeA1 GLY 45 HA2 -0.92 -0.02 0.43 -0.51 4.01 2.98 2cfeA1 GLY 45 HA3 -0.53 0.25 0.64 -0.51 4.01 3.87 2cfeA1 TYR 46 H -0.40 0.59 0.18 -0.55 8.29 8.11 2cfeA1 TYR 46 HA -0.03 0.02 0.29 -0.75 4.56 4.10 2cfeA1 TYR 46 HB2 -0.22 0.08 -0.02 -0.04 3.06 2.86 2cfeA1 TYR 46 HB3 -0.25 -0.07 0.01 -0.04 2.98 2.63 2cfeA1 TYR 46 HD2 -0.06 -0.03 -0.12 -0.04 7.15 6.90 2cfeA1 TYR 46 HE2 -0.45 0.08 0.04 -0.04 6.85 6.48 2cfeA1 ALA 47 H -0.10 0.11 -0.23 -0.55 8.40 7.63 2cfeA1 ALA 47 HA -0.03 0.06 0.32 -0.75 4.34 3.93 2cfeA1 ALA 47 HB3 -0.05 0.03 0.02 -0.04 1.41 1.36 2cfeA1 GLY 48 H 0.01 0.73 0.34 -0.55 8.43 8.96 2cfeA1 GLY 48 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 2cfeA1 GLY 48 HA3 0.03 0.07 0.50 -0.51 4.01 4.11 2cfeA1 SER 49 H 0.05 0.56 -0.21 -0.55 8.46 8.31 2cfeA1 SER 49 HA 0.15 0.11 0.59 -0.75 4.49 4.59 2cfeA1 SER 49 HB2 0.09 -0.15 -0.05 -0.04 3.95 3.80 2cfeA1 SER 49 HB3 0.20 0.09 -0.03 -0.04 3.93 4.15 2cfeA1 HIS 50 H 0.03 0.14 0.17 -0.55 8.41 8.21 2cfeA1 HIS 50 HA 0.04 0.23 1.14 -0.75 4.63 5.29 2cfeA1 HIS 50 HB2 0.09 0.07 0.04 -0.04 3.26 3.43 2cfeA1 HIS 50 HB3 0.05 0.00 -0.22 -0.04 3.20 2.99 2cfeA1 HIS 50 HD2 0.09 0.16 -0.21 -0.04 6.97 6.97 2cfeA1 HIS 50 HE1 0.02 -0.01 0.15 -0.04 7.75 7.87 2cfeA1 PHE 51 H 0.36 0.59 0.29 -0.55 8.34 9.03 2cfeA1 PHE 51 HA -0.16 0.03 0.84 -0.75 4.62 4.57 2cfeA1 PHE 51 HB2 0.02 0.02 0.19 -0.04 3.15 3.34 2cfeA1 PHE 51 HB3 -0.07 0.02 -0.03 -0.04 3.06 2.94 2cfeA1 PHE 51 HD2 -0.03 0.08 -0.29 -0.04 7.28 6.99 2cfeA1 PHE 51 HE2 0.13 0.01 -0.25 -0.04 7.38 7.22 2cfeA1 PHE 51 HZ 0.56 -0.02 -0.18 -0.04 7.32 7.65 2cfeA1 HIS 52 H -0.30 0.14 0.27 -0.55 8.41 7.97 2cfeA1 HIS 52 HA 0.06 0.17 0.61 -0.75 4.63 4.72 2cfeA1 HIS 52 HB2 -0.03 0.07 0.05 -0.04 3.26 3.32 2cfeA1 HIS 52 HB3 -0.33 0.00 -0.06 -0.04 3.20 2.77 2cfeA1 HIS 52 HD2 -0.04 0.12 -0.33 -0.04 6.97 6.68 2cfeA1 HIS 52 HE1 -0.18 0.05 -0.20 -0.04 7.75 7.38 2cfeA1 ARG 53 H -0.34 0.27 -0.06 -0.55 8.46 7.78 2cfeA1 ARG 53 HA -0.03 0.44 0.90 -0.75 4.34 4.90 2cfeA1 ARG 53 HB2 -0.03 0.07 -0.28 -0.04 1.90 1.63 2cfeA1 ARG 53 HB3 -0.38 -0.12 0.06 -0.04 1.80 1.32 2cfeA1 ARG 53 HG2 -0.07 -0.08 -0.19 -0.04 1.67 1.30 2cfeA1 ARG 53 HG3 0.00 0.09 -0.01 -0.04 1.67 1.71 2cfeA1 ARG 53 HD2 0.05 0.06 -0.05 -0.04 3.22 3.24 2cfeA1 ARG 53 HD3 -0.01 -0.08 -0.07 -0.04 3.22 3.02 2cfeA1 VAL 54 H 0.00 0.76 0.24 -0.55 8.24 8.70 2cfeA1 VAL 54 HA -0.02 0.10 1.05 -0.75 4.13 4.51 2cfeA1 VAL 54 HB 0.01 0.05 0.04 -0.04 2.12 2.18 2cfeA1 VAL 54 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.79 2cfeA1 VAL 54 HG23 0.02 -0.02 -0.23 -0.04 0.95 0.68 2cfeA1 ILE 55 H 0.01 0.64 0.28 -0.55 8.25 8.62 2cfeA1 ILE 55 HA 0.06 0.34 0.91 -0.75 4.18 4.73 2cfeA1 ILE 55 HB 0.23 -0.16 0.15 -0.04 1.89 2.07 2cfeA1 ILE 55 HG12 0.08 0.15 -0.18 -0.04 1.49 1.50 2cfeA1 ILE 55 HG13 0.06 -0.14 -0.36 -0.04 1.21 0.72 2cfeA1 ILE 55 HG23 0.17 0.04 -0.13 -0.04 0.93 0.97 2cfeA1 ILE 55 HD13 0.18 0.00 -0.11 -0.04 0.88 0.91 2cfeA1 PRO 56 HA 0.05 -0.04 0.37 -0.51 4.44 4.31 2cfeA1 PRO 56 HB2 0.04 -0.00 -0.06 -0.04 2.28 2.22 2cfeA1 PRO 56 HB3 0.03 0.03 -0.02 -0.04 2.02 2.02 2cfeA1 PRO 56 HG2 0.03 0.04 -0.18 -0.04 2.03 1.88 2cfeA1 PRO 56 HG3 0.03 0.29 -0.06 -0.04 2.03 2.24 2cfeA1 PRO 56 HD2 0.05 0.06 -0.11 -0.04 3.68 3.63 2cfeA1 PRO 56 HD3 0.04 0.18 0.02 -0.04 3.65 3.84 2cfeA1 ASP 57 H 0.07 0.10 0.11 -0.55 8.40 8.14 2cfeA1 ASP 57 HA 0.10 0.00 0.23 -0.75 4.63 4.21 2cfeA1 ASP 57 HB2 0.07 0.22 -0.03 -0.04 2.71 2.93 2cfeA1 ASP 57 HB3 0.08 -0.02 0.15 -0.04 2.70 2.87 2cfeA1 PHE 58 H 0.18 0.20 -0.28 -0.55 8.34 7.89 2cfeA1 PHE 58 HA 0.12 0.10 0.72 -0.75 4.62 4.81 2cfeA1 PHE 58 HB2 0.10 0.09 -0.21 -0.04 3.15 3.08 2cfeA1 PHE 58 HB3 0.05 0.08 0.04 -0.04 3.06 3.18 2cfeA1 PHE 58 HD2 0.10 0.02 -0.02 -0.04 7.28 7.33 2cfeA1 PHE 58 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.18 2cfeA1 PHE 58 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.12 2cfeA1 MET 59 H -0.04 0.51 0.29 -0.55 8.47 8.67 2cfeA1 MET 59 HA -0.06 0.10 0.73 -0.75 4.52 4.54 2cfeA1 MET 59 HB2 -0.05 0.02 -0.09 -0.04 2.15 1.98 2cfeA1 MET 59 HB3 -0.40 0.05 -0.26 -0.04 2.03 1.38 2cfeA1 MET 59 HG2 -1.45 0.01 -0.22 -0.04 2.63 0.93 2cfeA1 MET 59 HG3 -1.59 -0.05 -0.16 -0.04 2.56 0.71 2cfeA1 MET 59 HE3 -0.20 -0.01 -0.16 -0.04 2.10 1.69 2cfeA1 LEU 60 H 0.04 0.56 0.35 -0.55 8.37 8.77 2cfeA1 LEU 60 HA -0.01 0.19 1.00 -0.75 4.35 4.77 2cfeA1 LEU 60 HB2 0.11 -0.09 0.04 -0.04 1.64 1.66 2cfeA1 LEU 60 HB3 -0.14 0.06 0.02 -0.04 1.64 1.53 2cfeA1 LEU 60 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2cfeA1 LEU 60 HD13 -0.18 -0.00 -0.04 -0.04 0.93 0.66 2cfeA1 LEU 60 HD23 -0.05 0.01 -0.26 -0.04 0.89 0.55 2cfeA1 GLN 61 H -0.00 0.72 0.36 -0.55 8.47 9.00 2cfeA1 GLN 61 HA -0.12 0.23 1.25 -0.75 4.36 4.97 2cfeA1 GLN 61 HB2 -0.16 -0.06 -0.11 -0.04 2.15 1.77 2cfeA1 GLN 61 HB3 -0.35 0.03 0.17 -0.04 2.02 1.83 2cfeA1 GLN 61 HG2 -0.18 -0.04 -0.09 -0.04 2.40 2.05 2cfeA1 GLN 61 HG3 -0.04 0.08 -0.04 -0.04 2.39 2.35 2cfeA1 GLN 61 HE21 0.09 0.05 -0.05 -0.04 6.97 7.02 2cfeA1 GLN 61 HE22 0.36 -0.06 -0.08 -0.04 7.69 7.87 2cfeA1 GLY 62 H -0.85 0.61 0.37 -0.55 8.43 8.02 2cfeA1 GLY 62 HA2 -0.39 0.07 0.87 -0.51 4.01 4.04 2cfeA1 GLY 62 HA3 -1.08 0.05 0.36 -0.51 4.01 2.82 2cfeA1 GLY 63 H -0.27 0.27 0.11 -0.55 8.43 7.98 2cfeA1 GLY 63 HA2 0.38 0.08 0.27 -0.51 4.01 4.23 2cfeA1 GLY 63 HA3 0.24 0.26 0.51 -0.51 4.01 4.51 2cfeA1 ASP 64 H -0.08 0.17 -0.21 -0.55 8.40 7.74 2cfeA1 ASP 64 HA -0.23 0.17 0.62 -0.75 4.63 4.44 2cfeA1 ASP 64 HB2 -0.31 0.21 -0.04 -0.04 2.71 2.53 2cfeA1 ASP 64 HB3 -0.34 0.09 0.14 -0.04 2.70 2.56 2cfeA1 PHE 65 H -0.48 0.40 -0.04 -0.55 8.34 7.67 2cfeA1 PHE 65 HA 0.03 0.17 0.62 -0.75 4.62 4.69 2cfeA1 PHE 65 HB2 0.04 0.14 0.14 -0.04 3.15 3.43 2cfeA1 PHE 65 HB3 0.08 0.00 -0.04 -0.04 3.06 3.06 2cfeA1 PHE 65 HD2 0.05 0.03 -0.19 -0.04 7.28 7.13 2cfeA1 PHE 65 HE2 -0.16 0.06 -0.03 -0.04 7.38 7.21 2cfeA1 PHE 65 HZ 0.01 0.20 -0.04 -0.04 7.32 7.46 2cfeA1 THR 66 H -0.33 -0.20 -0.20 -0.55 8.28 7.01 2cfeA1 THR 66 HA 0.01 0.36 0.95 -0.75 4.39 4.95 2cfeA1 THR 66 HB -0.10 0.14 0.04 -0.04 4.32 4.36 2cfeA1 THR 66 HG23 -0.34 0.03 -0.07 -0.04 1.22 0.80 2cfeA1 ALA 67 H -0.13 -0.25 -0.00 -0.55 8.40 7.47 2cfeA1 ALA 67 HA -0.03 0.37 0.85 -0.75 4.34 4.77 2cfeA1 ALA 67 HB3 -0.08 -0.02 -0.03 -0.04 1.41 1.24 2cfeA1 GLY 68 H -0.08 0.05 0.06 -0.55 8.43 7.91 2cfeA1 GLY 68 HA2 -0.06 0.12 0.40 -0.51 4.01 3.96 2cfeA1 GLY 68 HA3 0.17 0.15 0.31 -0.51 4.01 4.13 2cfeA1 ASN 69 H -0.18 -0.25 -0.23 -0.55 8.53 7.32 2cfeA1 ASN 69 HA -0.07 0.30 0.91 -0.75 4.76 5.14 2cfeA1 ASN 69 HB2 -0.02 0.05 0.13 -0.04 2.88 3.00 2cfeA1 ASN 69 HB3 0.01 0.16 -0.20 -0.04 2.79 2.71 2cfeA1 ASN 69 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 2cfeA1 ASN 69 HD22 -0.01 0.06 -0.03 -0.04 7.74 7.72 2cfeA1 GLY 70 H -0.52 -0.11 0.06 -0.55 8.43 7.31 2cfeA1 GLY 70 HA2 -0.45 0.01 0.27 -0.51 4.01 3.33 2cfeA1 GLY 70 HA3 -0.17 0.32 0.74 -0.51 4.01 4.39 2cfeA1 THR 71 H -0.14 -0.05 -0.18 -0.55 8.28 7.35 2cfeA1 THR 71 HA -0.06 0.29 0.69 -0.75 4.39 4.55 2cfeA1 THR 71 HB -0.05 0.06 0.08 -0.04 4.32 4.36 2cfeA1 THR 71 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 2cfeA1 GLY 72 H -0.16 -0.22 -0.11 -0.55 8.43 7.39 2cfeA1 GLY 72 HA2 -0.12 0.41 0.84 -0.51 4.01 4.63 2cfeA1 GLY 72 HA3 -0.16 -0.21 0.32 -0.51 4.01 3.45 2cfeA1 GLY 73 H -0.30 0.06 0.14 -0.55 8.43 7.79 2cfeA1 GLY 73 HA2 -0.88 -0.03 0.44 -0.51 4.01 3.02 2cfeA1 GLY 73 HA3 -0.32 0.14 0.79 -0.51 4.01 4.12 2cfeA1 LYS 74 H -0.30 0.30 0.20 -0.55 8.42 8.07 2cfeA1 LYS 74 HA -0.01 0.30 0.62 -0.75 4.32 4.48 2cfeA1 LYS 74 HB2 -0.06 0.09 -0.03 -0.04 1.87 1.83 2cfeA1 LYS 74 HB3 -0.13 0.05 -0.11 -0.04 1.79 1.55 2cfeA1 LYS 74 HG2 -0.23 -0.19 -0.14 -0.04 1.46 0.86 2cfeA1 LYS 74 HG3 -0.20 0.09 -0.26 -0.04 1.46 1.05 2cfeA1 LYS 74 HD2 -0.35 0.06 -0.14 -0.04 1.69 1.21 2cfeA1 LYS 74 HD3 -0.25 -0.03 -0.12 -0.04 1.68 1.24 2cfeA1 LYS 74 HE2 -0.47 -0.06 -0.11 -0.04 2.99 2.31 2cfeA1 LYS 74 HE3 -2.28 0.02 -0.15 -0.04 2.99 0.54 2cfeA1 SER 75 H 0.13 0.51 0.15 -0.55 8.46 8.70 2cfeA1 SER 75 HA 0.16 0.18 0.60 -0.75 4.49 4.67 2cfeA1 SER 75 HB2 0.05 -0.09 0.10 -0.04 3.95 3.97 2cfeA1 SER 75 HB3 0.45 0.12 0.00 -0.04 3.93 4.47 2cfeA1 ILE 76 H -0.32 0.15 0.12 -0.55 8.25 7.66 2cfeA1 ILE 76 HA 0.05 0.18 0.53 -0.75 4.18 4.19 2cfeA1 ILE 76 HB -0.31 0.03 0.11 -0.04 1.89 1.68 2cfeA1 ILE 76 HG12 -0.94 -0.07 0.07 -0.04 1.49 0.51 2cfeA1 ILE 76 HG13 -1.44 0.04 -0.26 -0.04 1.21 -0.49 2cfeA1 ILE 76 HG23 -0.26 0.01 0.00 -0.04 0.93 0.63 2cfeA1 ILE 76 HD13 -0.39 0.01 -0.09 -0.04 0.88 0.38 2cfeA1 TYR 77 H -0.20 0.02 -0.37 -0.55 8.29 7.19 2cfeA1 TYR 77 HA -0.03 0.20 0.70 -0.75 4.56 4.68 2cfeA1 TYR 77 HB2 -0.05 0.05 -0.18 -0.04 3.06 2.84 2cfeA1 TYR 77 HB3 -0.05 0.02 0.03 -0.04 2.98 2.94 2cfeA1 TYR 77 HD2 -0.52 0.06 -0.08 -0.04 7.15 6.57 2cfeA1 TYR 77 HE2 -0.59 0.04 -0.06 -0.04 6.85 6.20 2cfeA1 GLY 78 H 0.10 0.27 -0.26 -0.55 8.43 7.99 2cfeA1 GLY 78 HA2 0.06 0.07 0.20 -0.51 4.01 3.82 2cfeA1 GLY 78 HA3 0.09 0.15 0.62 -0.51 4.01 4.37 2cfeA1 ALA 79 H 0.04 0.16 0.13 -0.55 8.40 8.18 2cfeA1 ALA 79 HA 0.01 0.04 0.46 -0.75 4.34 4.10 2cfeA1 ALA 79 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2cfeA1 LYS 80 H 0.10 0.11 -0.14 -0.55 8.42 7.94 2cfeA1 LYS 80 HA 0.17 0.43 0.75 -0.75 4.32 4.92 2cfeA1 LYS 80 HB2 0.05 -0.06 -0.08 -0.04 1.87 1.74 2cfeA1 LYS 80 HB3 0.03 0.01 -0.09 -0.04 1.79 1.70 2cfeA1 LYS 80 HG2 0.03 0.16 -0.32 -0.04 1.46 1.29 2cfeA1 LYS 80 HG3 0.03 -0.15 -0.68 -0.04 1.46 0.62 2cfeA1 LYS 80 HD2 0.02 -0.05 -0.09 -0.04 1.69 1.53 2cfeA1 LYS 80 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2cfeA1 LYS 80 HE2 0.01 0.08 -0.07 -0.04 2.99 2.97 2cfeA1 LYS 80 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.83 2cfeA1 PHE 81 H 0.01 0.51 0.16 -0.55 8.34 8.47 2cfeA1 PHE 81 HA 0.02 0.15 0.60 -0.75 4.62 4.64 2cfeA1 PHE 81 HB2 -0.07 -0.06 0.08 -0.04 3.15 3.07 2cfeA1 PHE 81 HB3 0.12 0.03 -0.15 -0.04 3.06 3.02 2cfeA1 PHE 81 HD2 0.07 0.04 -0.16 -0.04 7.28 7.19 2cfeA1 PHE 81 HE2 0.06 0.06 -0.12 -0.04 7.38 7.35 2cfeA1 PHE 81 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 2cfeA1 ALA 82 H 0.12 0.13 0.07 -0.55 8.40 8.18 2cfeA1 ALA 82 HA -0.04 0.01 0.38 -0.75 4.34 3.94 2cfeA1 ALA 82 HB3 0.00 0.04 0.03 -0.04 1.41 1.45 2cfeA1 ASP 83 H -0.07 0.08 0.19 -0.55 8.40 8.06 2cfeA1 ASP 83 HA -0.19 0.02 0.60 -0.75 4.63 4.30 2cfeA1 ASP 83 HB2 -0.11 0.04 0.13 -0.04 2.71 2.72 2cfeA1 ASP 83 HB3 -0.60 0.04 -0.08 -0.04 2.70 2.02 2cfeA1 GLU 84 H -0.12 0.09 0.18 -0.55 8.60 8.21 2cfeA1 GLU 84 HA -0.06 0.09 0.37 -0.75 4.29 3.94 2cfeA1 GLU 84 HB2 0.05 0.01 0.14 -0.04 2.09 2.25 2cfeA1 GLU 84 HB3 -0.03 -0.03 0.19 -0.04 1.99 2.08 2cfeA1 GLU 84 HG2 -0.02 0.12 -0.03 -0.04 2.34 2.37 2cfeA1 GLU 84 HG3 -0.02 0.06 0.07 -0.04 2.34 2.41 2cfeA1 ASN 85 H -0.27 0.24 0.13 -0.55 8.53 8.08 2cfeA1 ASN 85 HA -0.27 0.16 0.25 -0.75 4.76 4.15 2cfeA1 ASN 85 HB2 -0.05 -0.08 0.19 -0.04 2.88 2.90 2cfeA1 ASN 85 HB3 -0.07 0.28 0.17 -0.04 2.79 3.13 2cfeA1 ASN 85 HD21 -0.01 0.40 0.04 -0.04 7.03 7.41 2cfeA1 ASN 85 HD22 -0.03 0.06 -0.06 -0.04 7.74 7.67 2cfeA1 PHE 86 H 0.02 0.23 0.07 -0.55 8.34 8.11 2cfeA1 PHE 86 HA 0.03 0.17 0.80 -0.75 4.62 4.87 2cfeA1 PHE 86 HB2 0.03 0.07 0.11 -0.04 3.15 3.31 2cfeA1 PHE 86 HB3 0.05 -0.08 0.20 -0.04 3.06 3.19 2cfeA1 PHE 86 HD2 0.05 0.06 -0.14 -0.04 7.28 7.21 2cfeA1 PHE 86 HE2 0.01 -0.01 -0.40 -0.04 7.38 6.94 2cfeA1 PHE 86 HZ -0.02 -0.02 -0.18 -0.04 7.32 7.06 2cfeA1 GLN 87 H 0.02 0.09 -0.17 -0.55 8.47 7.86 2cfeA1 GLN 87 HA 0.04 0.09 0.28 -0.75 4.36 4.02 2cfeA1 GLN 87 HB2 0.00 0.00 0.09 -0.04 2.15 2.20 2cfeA1 GLN 87 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 2cfeA1 GLN 87 HG2 -0.04 -0.01 -0.25 -0.04 2.40 2.06 2cfeA1 GLN 87 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 2cfeA1 GLN 87 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.89 2cfeA1 GLN 87 HE22 -0.05 -0.02 -0.05 -0.04 7.69 7.52 2cfeA1 LEU 88 H 0.01 0.05 -0.12 -0.55 8.37 7.76 2cfeA1 LEU 88 HA -0.07 0.11 0.67 -0.75 4.35 4.31 2cfeA1 LEU 88 HB2 -0.04 0.03 0.06 -0.04 1.64 1.65 2cfeA1 LEU 88 HB3 -0.13 0.05 -0.03 -0.04 1.64 1.49 2cfeA1 LEU 88 HG -0.07 -0.09 -0.05 -0.04 1.64 1.40 2cfeA1 LEU 88 HD13 -0.20 0.04 -0.08 -0.04 0.93 0.65 2cfeA1 LEU 88 HD23 -0.22 0.03 -0.12 -0.04 0.89 0.54 2cfeA1 LYS 89 H -0.05 0.14 0.19 -0.55 8.42 8.14 2cfeA1 LYS 89 HA 0.02 0.18 0.74 -0.75 4.32 4.50 2cfeA1 LYS 89 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 2cfeA1 LYS 89 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.75 2cfeA1 LYS 89 HG2 0.05 0.05 -0.07 -0.04 1.46 1.44 2cfeA1 LYS 89 HG3 0.01 0.11 -0.01 -0.04 1.46 1.53 2cfeA1 LYS 89 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2cfeA1 LYS 89 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2cfeA1 LYS 89 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2cfeA1 LYS 89 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 2cfeA1 HIS 90 H 0.18 0.19 0.06 -0.55 8.41 8.29 2cfeA1 HIS 90 HA -0.04 0.13 0.49 -0.75 4.63 4.47 2cfeA1 HIS 90 HB2 -0.12 0.03 -0.04 -0.04 3.26 3.09 2cfeA1 HIS 90 HB3 -0.09 -0.04 0.11 -0.04 3.20 3.13 2cfeA1 HIS 90 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.83 2cfeA1 HIS 90 HE1 0.19 0.22 -0.05 -0.04 7.75 8.06 2cfeA1 ASN 91 H -0.00 0.46 -0.08 -0.55 8.53 8.36 2cfeA1 ASN 91 HA 0.02 0.11 0.43 -0.75 4.76 4.57 2cfeA1 ASN 91 HB2 0.01 0.03 0.10 -0.04 2.88 2.97 2cfeA1 ASN 91 HB3 0.01 -0.07 -0.13 -0.04 2.79 2.56 2cfeA1 ASN 91 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.95 2cfeA1 ASN 91 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.66 2cfeA1 LYS 92 H 0.02 0.24 -0.14 -0.55 8.42 7.99 2cfeA1 LYS 92 HA 0.02 0.08 0.39 -0.75 4.32 4.07 2cfeA1 LYS 92 HB2 0.01 0.06 0.07 -0.04 1.87 1.98 2cfeA1 LYS 92 HB3 0.01 0.10 -0.10 -0.04 1.79 1.76 2cfeA1 LYS 92 HG2 0.00 -0.18 -0.18 -0.04 1.46 1.07 2cfeA1 LYS 92 HG3 0.01 0.19 -0.31 -0.04 1.46 1.31 2cfeA1 LYS 92 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.54 2cfeA1 LYS 92 HD3 0.01 0.05 -0.07 -0.04 1.68 1.63 2cfeA1 LYS 92 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2cfeA1 LYS 92 HE3 0.00 0.05 -0.10 -0.04 2.99 2.90 2cfeA1 PRO 93 HA 0.03 0.04 0.13 -0.51 4.44 4.13 2cfeA1 PRO 93 HB2 0.02 0.00 -0.18 -0.04 2.28 2.08 2cfeA1 PRO 93 HB3 0.03 0.10 -0.26 -0.04 2.02 1.86 2cfeA1 PRO 93 HG2 0.03 0.05 -0.02 -0.04 2.03 2.05 2cfeA1 PRO 93 HG3 0.04 0.05 -0.14 -0.04 2.03 1.95 2cfeA1 PRO 93 HD2 0.02 0.13 0.11 -0.04 3.68 3.90 2cfeA1 PRO 93 HD3 0.03 0.07 0.03 -0.04 3.65 3.74 2cfeA1 GLY 94 H 0.02 0.77 0.16 -0.55 8.43 8.84 2cfeA1 GLY 94 HA2 0.01 0.01 0.33 -0.51 4.01 3.86 2cfeA1 GLY 94 HA3 -0.00 0.09 0.53 -0.51 4.01 4.12 2cfeA1 LEU 95 H -0.01 0.10 -0.01 -0.55 8.37 7.90 2cfeA1 LEU 95 HA -0.09 0.22 1.00 -0.75 4.35 4.73 2cfeA1 LEU 95 HB2 -0.06 -0.07 0.07 -0.04 1.64 1.54 2cfeA1 LEU 95 HB3 -0.15 0.06 0.03 -0.04 1.64 1.53 2cfeA1 LEU 95 HG -0.01 0.12 -0.24 -0.04 1.64 1.47 2cfeA1 LEU 95 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.87 2cfeA1 LEU 95 HD23 0.04 0.00 -0.03 -0.04 0.89 0.87 2cfeA1 LEU 96 H -0.37 0.59 0.16 -0.55 8.37 8.20 2cfeA1 LEU 96 HA -0.42 0.34 0.91 -0.75 4.35 4.42 2cfeA1 LEU 96 HB2 -1.09 -0.15 0.01 -0.04 1.64 0.36 2cfeA1 LEU 96 HB3 -1.81 0.03 -0.13 -0.04 1.64 -0.30 2cfeA1 LEU 96 HG -0.47 -0.03 -0.23 -0.04 1.64 0.88 2cfeA1 LEU 96 HD13 -1.39 -0.01 -0.18 -0.04 0.93 -0.70 2cfeA1 LEU 96 HD23 -0.69 0.04 -0.15 -0.04 0.89 0.05 2cfeA1 SER 97 H -0.53 0.64 0.35 -0.55 8.46 8.37 2cfeA1 SER 97 HA -0.13 0.22 0.84 -0.75 4.49 4.66 2cfeA1 SER 97 HB2 -0.41 -0.03 -0.38 -0.04 3.95 3.09 2cfeA1 SER 97 HB3 -1.57 0.00 -0.17 -0.04 3.93 2.16 2cfeA1 MET 98 H 0.26 0.43 0.16 -0.55 8.47 8.78 2cfeA1 MET 98 HA 0.35 0.13 0.86 -0.75 4.52 5.11 2cfeA1 MET 98 HB2 0.19 -0.21 0.22 -0.04 2.15 2.30 2cfeA1 MET 98 HB3 0.15 0.19 0.04 -0.04 2.03 2.37 2cfeA1 MET 98 HG2 0.13 0.02 0.03 -0.04 2.63 2.77 2cfeA1 MET 98 HG3 -0.03 -0.06 0.03 -0.04 2.56 2.46 2cfeA1 MET 98 HE3 0.18 0.02 -0.18 -0.04 2.10 2.08 2cfeA1 ALA 99 H 0.36 0.30 0.13 -0.55 8.40 8.65 2cfeA1 ALA 99 HA 0.42 0.07 0.53 -0.75 4.34 4.60 2cfeA1 ALA 99 HB3 0.20 -0.01 -0.13 -0.04 1.41 1.44 2cfeA1 ASN 100 H 0.29 0.28 0.16 -0.55 8.53 8.72 2cfeA1 ASN 100 HA 0.09 0.17 0.36 -0.75 4.76 4.63 2cfeA1 ASN 100 HB2 0.03 -0.03 0.03 -0.04 2.88 2.88 2cfeA1 ASN 100 HB3 0.09 0.09 -0.28 -0.04 2.79 2.65 2cfeA1 ASN 100 HD21 -0.41 0.47 0.08 -0.04 7.03 7.13 2cfeA1 ASN 100 HD22 0.04 -0.13 -0.08 -0.04 7.74 7.52 2cfeA1 ALA 101 H 0.03 0.24 0.06 -0.55 8.40 8.18 2cfeA1 ALA 101 HA 0.05 0.16 0.73 -0.75 4.34 4.52 2cfeA1 ALA 101 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2cfeA1 GLY 102 H 0.02 0.07 -0.20 -0.55 8.43 7.77 2cfeA1 GLY 102 HA2 -0.00 0.03 0.27 -0.51 4.01 3.80 2cfeA1 GLY 102 HA3 0.01 0.25 0.80 -0.51 4.01 4.56 2cfeA1 PRO 103 HA 0.05 -0.02 0.40 -0.51 4.44 4.35 2cfeA1 PRO 103 HB2 0.03 0.04 0.06 -0.04 2.28 2.37 2cfeA1 PRO 103 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 2cfeA1 PRO 103 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 2cfeA1 PRO 103 HG3 0.01 0.07 0.09 -0.04 2.03 2.17 2cfeA1 PRO 103 HD2 0.01 0.15 0.17 -0.04 3.68 3.96 2cfeA1 PRO 103 HD3 0.00 0.11 0.19 -0.04 3.65 3.91 2cfeA1 ASN 104 H 0.02 0.06 0.21 -0.55 8.53 8.27 2cfeA1 ASN 104 HA -0.05 -0.11 0.39 -0.75 4.76 4.23 2cfeA1 ASN 104 HB2 0.01 0.22 -0.30 -0.04 2.88 2.78 2cfeA1 ASN 104 HB3 -0.00 -0.00 0.04 -0.04 2.79 2.78 2cfeA1 ASN 104 HD21 0.03 0.03 -0.03 -0.04 7.03 7.02 2cfeA1 ASN 104 HD22 0.02 0.09 -0.13 -0.04 7.74 7.67 2cfeA1 THR 105 H -0.04 0.07 -0.08 -0.55 8.28 7.68 2cfeA1 THR 105 HA -0.02 0.21 0.79 -0.75 4.39 4.62 2cfeA1 THR 105 HB 0.00 -0.01 0.09 -0.04 4.32 4.37 2cfeA1 THR 105 HG23 0.00 0.11 -0.37 -0.04 1.22 0.92 2cfeA1 ASN 106 H -0.23 0.32 0.04 -0.55 8.53 8.11 2cfeA1 ASN 106 HA -0.10 0.16 0.50 -0.75 4.76 4.56 2cfeA1 ASN 106 HB2 -1.47 0.03 0.06 -0.04 2.88 1.45 2cfeA1 ASN 106 HB3 -0.68 0.03 0.00 -0.04 2.79 2.10 2cfeA1 ASN 106 HD21 -0.21 -0.16 -0.07 -0.04 7.03 6.54 2cfeA1 ASN 106 HD22 -0.49 0.36 -0.34 -0.04 7.74 7.23 2cfeA1 GLY 107 H 0.07 0.13 0.05 -0.55 8.43 8.13 2cfeA1 GLY 107 HA2 0.22 0.18 0.71 -0.51 4.01 4.60 2cfeA1 GLY 107 HA3 0.09 0.05 0.29 -0.51 4.01 3.93 2cfeA1 SER 108 H 0.10 0.08 0.08 -0.55 8.46 8.18 2cfeA1 SER 108 HA 0.34 0.21 0.87 -0.75 4.49 5.15 2cfeA1 SER 108 HB2 0.51 -0.02 0.16 -0.04 3.95 4.56 2cfeA1 SER 108 HB3 0.31 0.34 0.06 -0.04 3.93 4.60 2cfeA1 GLN 109 H 0.15 -0.01 0.12 -0.55 8.47 8.18 2cfeA1 GLN 109 HA 0.17 0.14 0.65 -0.75 4.36 4.56 2cfeA1 GLN 109 HB2 0.11 0.00 0.05 -0.04 2.15 2.27 2cfeA1 GLN 109 HB3 0.10 0.05 0.03 -0.04 2.02 2.16 2cfeA1 GLN 109 HG2 0.00 -0.12 -0.28 -0.04 2.40 1.96 2cfeA1 GLN 109 HG3 -0.01 0.05 -0.05 -0.04 2.39 2.34 2cfeA1 GLN 109 HE21 -0.10 0.38 -0.33 -0.04 6.97 6.88 2cfeA1 GLN 109 HE22 -0.10 0.52 -0.11 -0.04 7.69 7.96 2cfeA1 PHE 110 H -0.27 0.50 0.36 -0.55 8.34 8.38 2cfeA1 PHE 110 HA 0.25 0.03 1.02 -0.75 4.62 5.16 2cfeA1 PHE 110 HB2 0.19 0.03 0.05 -0.04 3.15 3.38 2cfeA1 PHE 110 HB3 0.38 0.07 -0.22 -0.04 3.06 3.24 2cfeA1 PHE 110 HD2 0.11 0.18 -0.24 -0.04 7.28 7.29 2cfeA1 PHE 110 HE2 -0.20 -0.02 -0.18 -0.04 7.38 6.94 2cfeA1 PHE 110 HZ -0.35 0.01 -0.16 -0.04 7.32 6.77 2cfeA1 PHE 111 H 0.03 0.69 0.39 -0.55 8.34 8.90 2cfeA1 PHE 111 HA -0.02 0.28 0.96 -0.75 4.62 5.08 2cfeA1 PHE 111 HB2 -0.13 0.02 -0.05 -0.04 3.15 2.95 2cfeA1 PHE 111 HB3 -0.12 -0.00 -0.13 -0.04 3.06 2.77 2cfeA1 PHE 111 HD2 -0.09 -0.04 -0.36 -0.04 7.28 6.75 2cfeA1 PHE 111 HE2 -0.13 0.09 -0.33 -0.04 7.38 6.97 2cfeA1 PHE 111 HZ -0.13 -0.00 -0.18 -0.04 7.32 6.97 2cfeA1 ILE 112 H 0.24 0.64 0.35 -0.55 8.25 8.94 2cfeA1 ILE 112 HA 0.02 0.39 0.92 -0.75 4.18 4.75 2cfeA1 ILE 112 HB 0.19 -0.05 0.14 -0.04 1.89 2.13 2cfeA1 ILE 112 HG12 0.24 0.01 -0.17 -0.04 1.49 1.53 2cfeA1 ILE 112 HG13 0.49 -0.05 -0.31 -0.04 1.21 1.30 2cfeA1 ILE 112 HG23 0.11 0.02 -0.15 -0.04 0.93 0.87 2cfeA1 ILE 112 HD13 0.54 -0.01 -0.13 -0.04 0.88 1.25 2cfeA1 THR 113 H 0.01 0.46 0.26 -0.55 8.28 8.46 2cfeA1 THR 113 HA 0.06 0.18 0.77 -0.75 4.39 4.65 2cfeA1 THR 113 HB 0.06 0.20 0.17 -0.04 4.32 4.72 2cfeA1 THR 113 HG23 0.17 0.02 -0.00 -0.04 1.22 1.36 2cfeA1 THR 114 H 0.06 0.73 0.30 -0.55 8.28 8.82 2cfeA1 THR 114 HA 0.04 0.10 0.92 -0.75 4.39 4.70 2cfeA1 THR 114 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 2cfeA1 THR 114 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 2cfeA1 VAL 115 H 0.08 0.28 0.12 -0.55 8.24 8.17 2cfeA1 VAL 115 HA 0.07 0.12 0.66 -0.75 4.13 4.23 2cfeA1 VAL 115 HB 0.13 -0.02 0.09 -0.04 2.12 2.29 2cfeA1 VAL 115 HG13 0.11 -0.01 -0.23 -0.04 0.97 0.80 2cfeA1 VAL 115 HG23 0.24 0.05 -0.20 -0.04 0.95 1.00 2cfeA1 VAL 116 H 0.07 0.14 0.05 -0.55 8.24 7.95 2cfeA1 VAL 116 HA 0.02 0.07 0.36 -0.75 4.13 3.82 2cfeA1 VAL 116 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 2cfeA1 VAL 116 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.89 2cfeA1 VAL 116 HG23 0.04 0.01 -0.18 -0.04 0.95 0.77 2cfeA1 THR 117 H -0.11 0.42 0.13 -0.55 8.28 8.18 2cfeA1 THR 117 HA -1.38 0.19 0.83 -0.75 4.39 3.27 2cfeA1 THR 117 HB -1.22 -0.04 0.11 -0.04 4.32 3.13 2cfeA1 THR 117 HG23 0.00 0.08 -0.23 -0.04 1.22 1.04 2cfeA1 SER 118 H -0.13 0.24 -0.07 -0.55 8.46 7.95 2cfeA1 SER 118 HA -0.05 -0.01 0.24 -0.75 4.49 3.91 2cfeA1 SER 118 HB2 0.12 0.05 0.05 -0.04 3.95 4.13 2cfeA1 SER 118 HB3 0.06 0.03 0.08 -0.04 3.93 4.06 2cfeA1 TRP 119 H 0.01 0.09 -0.32 -0.55 7.97 7.20 2cfeA1 TRP 119 HA -0.00 0.12 0.40 -0.75 4.62 4.39 2cfeA1 TRP 119 HB2 -0.02 0.05 0.07 -0.04 3.23 3.29 2cfeA1 TRP 119 HB3 -0.02 -0.01 0.05 -0.04 3.23 3.21 2cfeA1 TRP 119 HD1 -0.03 0.03 -0.23 -0.04 7.22 6.94 2cfeA1 TRP 119 HE1 -0.13 0.02 -0.09 -0.04 10.20 9.96 2cfeA1 TRP 119 HE3 -0.01 -0.05 -0.01 -0.04 7.59 7.48 2cfeA1 TRP 119 HZ2 -0.47 0.03 -0.02 -0.04 7.44 6.94 2cfeA1 TRP 119 HZ3 0.00 0.05 0.05 -0.04 7.13 7.20 2cfeA1 TRP 119 HH2 -0.02 0.10 0.05 -0.04 7.19 7.28 2cfeA1 LEU 120 H -0.64 0.44 -0.32 -0.55 8.37 7.31 2cfeA1 LEU 120 HA -0.00 0.17 0.67 -0.75 4.35 4.43 2cfeA1 LEU 120 HB2 -1.06 0.09 0.06 -0.04 1.64 0.68 2cfeA1 LEU 120 HB3 -0.21 -0.08 0.06 -0.04 1.64 1.38 2cfeA1 LEU 120 HG -1.01 -0.05 -0.07 -0.04 1.64 0.48 2cfeA1 LEU 120 HD13 -0.29 -0.01 -0.07 -0.04 0.93 0.53 2cfeA1 LEU 120 HD23 0.13 0.02 -0.13 -0.04 0.89 0.87 2cfeA1 ASP 121 H -0.04 0.43 -0.20 -0.55 8.40 8.05 2cfeA1 ASP 121 HA 0.25 -0.02 0.48 -0.75 4.63 4.58 2cfeA1 ASP 121 HB2 0.05 0.16 0.18 -0.04 2.71 3.06 2cfeA1 ASP 121 HB3 0.07 0.02 0.06 -0.04 2.70 2.81 2cfeA1 GLY 122 H -0.01 0.15 0.23 -0.55 8.43 8.26 2cfeA1 GLY 122 HA2 -0.87 -0.05 0.33 -0.51 4.01 2.91 2cfeA1 GLY 122 HA3 -0.33 0.15 0.55 -0.51 4.01 3.87 2cfeA1 LYS 123 H -0.14 0.41 -0.18 -0.55 8.42 7.96 2cfeA1 LYS 123 HA -0.31 0.14 0.85 -0.75 4.32 4.24 2cfeA1 LYS 123 HB2 0.07 0.09 0.02 -0.04 1.87 2.00 2cfeA1 LYS 123 HB3 -0.17 -0.07 -0.03 -0.04 1.79 1.47 2cfeA1 LYS 123 HG2 -0.08 -0.04 -0.12 -0.04 1.46 1.18 2cfeA1 LYS 123 HG3 -0.09 0.07 -0.37 -0.04 1.46 1.03 2cfeA1 LYS 123 HD2 0.11 0.04 0.03 -0.04 1.69 1.82 2cfeA1 LYS 123 HD3 0.07 -0.08 -0.04 -0.04 1.68 1.59 2cfeA1 LYS 123 HE2 0.05 0.12 -0.00 -0.04 2.99 3.12 2cfeA1 LYS 123 HE3 0.11 -0.05 0.00 -0.04 2.99 3.01 2cfeA1 HIS 124 H 0.26 0.30 0.21 -0.55 8.41 8.63 2cfeA1 HIS 124 HA 0.32 0.16 0.81 -0.75 4.63 5.16 2cfeA1 HIS 124 HB2 0.48 -0.06 -0.00 -0.04 3.26 3.64 2cfeA1 HIS 124 HB3 0.46 0.07 -0.07 -0.04 3.20 3.62 2cfeA1 HIS 124 HD2 0.06 0.00 -0.10 -0.04 6.97 6.89 2cfeA1 HIS 124 HE1 0.10 -0.07 -0.01 -0.04 7.75 7.73 2cfeA1 VAL 125 H 0.28 0.20 0.14 -0.55 8.24 8.31 2cfeA1 VAL 125 HA 0.21 0.16 0.73 -0.75 4.13 4.47 2cfeA1 VAL 125 HB 0.09 -0.04 0.21 -0.04 2.12 2.34 2cfeA1 VAL 125 HG13 0.05 0.03 -0.07 -0.04 0.97 0.94 2cfeA1 VAL 125 HG23 -0.20 0.02 0.05 -0.04 0.95 0.78 2cfeA1 VAL 126 H 0.05 0.25 0.25 -0.55 8.24 8.24 2cfeA1 VAL 126 HA -0.16 0.16 0.74 -0.75 4.13 4.12 2cfeA1 VAL 126 HB -0.11 0.01 0.03 -0.04 2.12 2.02 2cfeA1 VAL 126 HG13 -0.10 0.02 -0.15 -0.04 0.97 0.70 2cfeA1 VAL 126 HG23 -0.69 0.01 -0.23 -0.04 0.95 -0.01 2cfeA1 PHE 127 H -0.43 0.58 0.37 -0.55 8.34 8.30 2cfeA1 PHE 127 HA 0.13 0.15 0.94 -0.75 4.62 5.09 2cfeA1 PHE 127 HB2 -0.03 -0.09 0.02 -0.04 3.15 3.01 2cfeA1 PHE 127 HB3 -0.01 0.03 -0.35 -0.04 3.06 2.69 2cfeA1 PHE 127 HD2 -0.18 0.05 -0.17 -0.04 7.28 6.94 2cfeA1 PHE 127 HE2 -0.84 -0.00 -0.35 -0.04 7.38 6.15 2cfeA1 PHE 127 HZ -0.68 0.03 -0.19 -0.04 7.32 6.44 2cfeA1 GLY 128 H -0.51 0.34 0.36 -0.55 8.43 8.08 2cfeA1 GLY 128 HA2 -1.27 0.07 0.57 -0.51 4.01 2.87 2cfeA1 GLY 128 HA3 -0.72 0.07 0.50 -0.51 4.01 3.36 2cfeA1 GLU 129 H -0.39 0.64 0.38 -0.55 8.60 8.69 2cfeA1 GLU 129 HA -0.09 0.20 1.01 -0.75 4.29 4.65 2cfeA1 GLU 129 HB2 0.13 -0.01 -0.27 -0.04 2.09 1.90 2cfeA1 GLU 129 HB3 -0.03 -0.07 -0.03 -0.04 1.99 1.82 2cfeA1 GLU 129 HG2 0.00 0.24 -0.13 -0.04 2.34 2.42 2cfeA1 GLU 129 HG3 0.02 0.08 -0.00 -0.04 2.34 2.39 2cfeA1 VAL 130 H -0.01 0.78 0.36 -0.55 8.24 8.82 2cfeA1 VAL 130 HA -0.25 0.14 0.75 -0.75 4.13 4.02 2cfeA1 VAL 130 HB -0.06 0.03 0.20 -0.04 2.12 2.25 2cfeA1 VAL 130 HG13 -0.19 -0.00 -0.19 -0.04 0.97 0.55 2cfeA1 VAL 130 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.84 2cfeA1 ILE 131 H -0.18 0.62 0.45 -0.55 8.25 8.59 2cfeA1 ILE 131 HA -0.05 0.21 0.90 -0.75 4.18 4.48 2cfeA1 ILE 131 HB -0.04 -0.00 0.08 -0.04 1.89 1.89 2cfeA1 ILE 131 HG12 -0.08 -0.00 -0.33 -0.04 1.49 1.04 2cfeA1 ILE 131 HG13 -0.07 -0.01 -0.25 -0.04 1.21 0.84 2cfeA1 ILE 131 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.78 2cfeA1 ILE 131 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.68 2cfeA1 ASP 132 H -0.17 0.39 0.33 -0.55 8.40 8.39 2cfeA1 ASP 132 HA -0.07 0.10 0.54 -0.75 4.63 4.44 2cfeA1 ASP 132 HB2 -0.06 0.13 -0.12 -0.04 2.71 2.61 2cfeA1 ASP 132 HB3 -0.08 -0.05 0.00 -0.04 2.70 2.53 2cfeA1 GLY 133 H -0.06 0.17 0.22 -0.55 8.43 8.21 2cfeA1 GLY 133 HA2 -0.05 0.04 0.44 -0.51 4.01 3.93 2cfeA1 GLY 133 HA3 -0.08 0.37 0.89 -0.51 4.01 4.67 2cfeA1 MET 134 H -0.06 0.15 -0.03 -0.55 8.47 7.98 2cfeA1 MET 134 HA -0.05 0.10 0.41 -0.75 4.52 4.22 2cfeA1 MET 134 HB2 -0.04 0.05 0.02 -0.04 2.15 2.14 2cfeA1 MET 134 HB3 -0.03 0.03 0.01 -0.04 2.03 2.01 2cfeA1 MET 134 HG2 -0.01 0.08 -0.05 -0.04 2.63 2.61 2cfeA1 MET 134 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.48 2cfeA1 MET 134 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 2cfeA1 ASN 135 H -0.03 0.05 -0.22 -0.55 8.53 7.79 2cfeA1 ASN 135 HA -0.01 0.11 0.40 -0.75 4.76 4.50 2cfeA1 ASN 135 HB2 -0.01 0.09 0.04 -0.04 2.88 2.96 2cfeA1 ASN 135 HB3 -0.01 0.01 0.08 -0.04 2.79 2.83 2cfeA1 ASN 135 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 2cfeA1 ASN 135 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.69 2cfeA1 VAL 136 H -0.02 0.20 -0.35 -0.55 8.24 7.52 2cfeA1 VAL 136 HA -0.01 0.13 0.40 -0.75 4.13 3.90 2cfeA1 VAL 136 HB -0.01 0.14 -0.03 -0.04 2.12 2.18 2cfeA1 VAL 136 HG13 0.03 0.01 -0.33 -0.04 0.97 0.63 2cfeA1 VAL 136 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 2cfeA1 VAL 137 H -0.03 0.36 -0.08 -0.55 8.24 7.94 2cfeA1 VAL 137 HA -0.04 0.02 0.41 -0.75 4.13 3.77 2cfeA1 VAL 137 HB -0.02 0.14 0.17 -0.04 2.12 2.37 2cfeA1 VAL 137 HG13 0.00 -0.00 -0.14 -0.04 0.97 0.79 2cfeA1 VAL 137 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.90 2cfeA1 LYS 138 H -0.02 0.49 -0.25 -0.55 8.42 8.09 2cfeA1 LYS 138 HA -0.01 0.00 0.36 -0.75 4.32 3.93 2cfeA1 LYS 138 HB2 -0.01 0.10 0.14 -0.04 1.87 2.06 2cfeA1 LYS 138 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.79 2cfeA1 LYS 138 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2cfeA1 LYS 138 HG3 -0.00 0.12 0.03 -0.04 1.46 1.56 2cfeA1 LYS 138 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2cfeA1 LYS 138 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2cfeA1 LYS 138 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 2cfeA1 LYS 138 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.81 2cfeA1 ALA 139 H -0.02 0.34 -0.31 -0.55 8.40 7.87 2cfeA1 ALA 139 HA -0.01 0.03 0.30 -0.75 4.34 3.91 2cfeA1 ALA 139 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2cfeA1 ILE 140 H -0.05 0.51 -0.20 -0.55 8.25 7.96 2cfeA1 ILE 140 HA -0.06 0.04 0.39 -0.75 4.18 3.79 2cfeA1 ILE 140 HB -0.16 0.10 0.07 -0.04 1.89 1.86 2cfeA1 ILE 140 HG12 -0.12 -0.03 -0.08 -0.04 1.49 1.22 2cfeA1 ILE 140 HG13 -0.08 0.18 -0.03 -0.04 1.21 1.25 2cfeA1 ILE 140 HG23 -0.34 -0.02 -0.17 -0.04 0.93 0.36 2cfeA1 ILE 140 HD13 -0.30 -0.04 -0.15 -0.04 0.88 0.35 2cfeA1 GLU 141 H -0.04 0.58 -0.17 -0.55 8.60 8.42 2cfeA1 GLU 141 HA -0.02 -0.03 0.29 -0.75 4.29 3.78 2cfeA1 GLU 141 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 2cfeA1 GLU 141 HB3 -0.00 0.18 0.12 -0.04 1.99 2.25 2cfeA1 GLU 141 HG2 0.02 0.02 -0.14 -0.04 2.34 2.20 2cfeA1 GLU 141 HG3 0.02 -0.03 -0.09 -0.04 2.34 2.21 2cfeA1 ALA 142 H -0.01 0.44 -0.39 -0.55 8.40 7.89 2cfeA1 ALA 142 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 2cfeA1 ALA 142 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2cfeA1 GLU 143 H -0.01 0.44 -0.47 -0.55 8.60 8.02 2cfeA1 GLU 143 HA 0.01 0.11 0.79 -0.75 4.29 4.44 2cfeA1 GLU 143 HB2 0.00 0.14 0.11 -0.04 2.09 2.29 2cfeA1 GLU 143 HB3 0.02 -0.21 0.18 -0.04 1.99 1.93 2cfeA1 GLU 143 HG2 -0.00 0.23 0.02 -0.04 2.34 2.55 2cfeA1 GLU 143 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.17 2cfeA1 GLY 144 H 0.01 0.43 -0.26 -0.55 8.43 8.06 2cfeA1 GLY 144 HA2 0.02 0.08 0.58 -0.51 4.01 4.18 2cfeA1 GLY 144 HA3 0.02 0.00 0.20 -0.51 4.01 3.72 2cfeA1 SER 145 H 0.03 0.51 0.28 -0.55 8.46 8.73 2cfeA1 SER 145 HA 0.02 0.14 0.64 -0.75 4.49 4.53 2cfeA1 SER 145 HB2 0.02 -0.13 0.18 -0.04 3.95 3.98 2cfeA1 SER 145 HB3 0.02 0.24 -0.13 -0.04 3.93 4.02 2cfeA1 GLY 146 H 0.02 0.18 0.18 -0.55 8.43 8.26 2cfeA1 GLY 146 HA2 0.03 0.11 0.39 -0.51 4.01 4.03 2cfeA1 GLY 146 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 2cfeA1 SER 147 H 0.02 0.05 -0.14 -0.55 8.46 7.85 2cfeA1 SER 147 HA 0.02 0.14 0.55 -0.75 4.49 4.45 2cfeA1 SER 147 HB2 0.02 0.06 0.11 -0.04 3.95 4.09 2cfeA1 SER 147 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 2cfeA1 GLY 148 H 0.03 0.32 -0.44 -0.55 8.43 7.80 2cfeA1 GLY 148 HA2 0.03 0.18 0.10 -0.51 4.01 3.82 2cfeA1 GLY 148 HA3 0.03 0.10 0.55 -0.51 4.01 4.18 2cfeA1 LYS 149 H 0.03 -0.09 -0.29 -0.55 8.42 7.52 2cfeA1 LYS 149 HA 0.05 0.21 0.46 -0.75 4.32 4.28 2cfeA1 LYS 149 HB2 0.04 -0.02 0.05 -0.04 1.87 1.89 2cfeA1 LYS 149 HB3 0.03 -0.13 0.09 -0.04 1.79 1.74 2cfeA1 LYS 149 HG2 0.04 0.23 -0.20 -0.04 1.46 1.48 2cfeA1 LYS 149 HG3 0.05 0.03 0.05 -0.04 1.46 1.55 2cfeA1 LYS 149 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 2cfeA1 LYS 149 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.57 2cfeA1 LYS 149 HE2 0.03 0.10 -0.03 -0.04 2.99 3.05 2cfeA1 LYS 149 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 2cfeA1 PRO 150 HA 0.04 0.22 0.74 -0.51 4.44 4.93 2cfeA1 PRO 150 HB2 0.08 0.08 0.11 -0.04 2.28 2.50 2cfeA1 PRO 150 HB3 0.07 -0.04 0.16 -0.04 2.02 2.17 2cfeA1 PRO 150 HG2 0.15 0.10 0.17 -0.04 2.03 2.40 2cfeA1 PRO 150 HG3 0.08 -0.07 -0.05 -0.04 2.03 1.94 2cfeA1 PRO 150 HD2 0.09 0.01 0.27 -0.04 3.68 4.00 2cfeA1 PRO 150 HD3 0.07 0.35 0.34 -0.04 3.65 4.37 2cfeA1 ARG 151 H 0.03 0.77 0.39 -0.55 8.46 9.10 2cfeA1 ARG 151 HA 0.02 0.07 0.56 -0.75 4.34 4.24 2cfeA1 ARG 151 HB2 0.02 -0.01 0.15 -0.04 1.90 2.02 2cfeA1 ARG 151 HB3 0.02 -0.09 0.13 -0.04 1.80 1.82 2cfeA1 ARG 151 HG2 0.02 -0.10 -0.01 -0.04 1.67 1.54 2cfeA1 ARG 151 HG3 0.02 0.21 -0.05 -0.04 1.67 1.80 2cfeA1 ARG 151 HD2 0.01 0.09 0.05 -0.04 3.22 3.34 2cfeA1 ARG 151 HD3 0.01 -0.12 0.05 -0.04 3.22 3.12 2cfeA1 SER 152 H 0.04 0.25 -0.03 -0.55 8.46 8.17 2cfeA1 SER 152 HA 0.02 0.12 0.55 -0.75 4.49 4.43 2cfeA1 SER 152 HB2 0.02 -0.10 0.05 -0.04 3.95 3.88 2cfeA1 SER 152 HB3 0.02 0.12 -0.13 -0.04 3.93 3.90 2cfeA1 ARG 153 H 0.02 0.12 0.14 -0.55 8.46 8.19 2cfeA1 ARG 153 HA 0.05 0.21 0.66 -0.75 4.34 4.51 2cfeA1 ARG 153 HB2 -0.03 0.08 0.06 -0.04 1.90 1.97 2cfeA1 ARG 153 HB3 0.01 -0.12 0.19 -0.04 1.80 1.83 2cfeA1 ARG 153 HG2 0.03 -0.06 -0.38 -0.04 1.67 1.22 2cfeA1 ARG 153 HG3 -0.09 0.07 -0.08 -0.04 1.67 1.52 2cfeA1 ARG 153 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.07 2cfeA1 ARG 153 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2cfeA1 ILE 154 H 0.16 0.32 0.20 -0.55 8.25 8.38 2cfeA1 ILE 154 HA 0.10 0.34 0.98 -0.75 4.18 4.84 2cfeA1 ILE 154 HB 0.20 -0.03 0.25 -0.04 1.89 2.27 2cfeA1 ILE 154 HG12 0.07 0.08 -0.17 -0.04 1.49 1.43 2cfeA1 ILE 154 HG13 0.01 0.04 -0.00 -0.04 1.21 1.22 2cfeA1 ILE 154 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.80 2cfeA1 ILE 154 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 2cfeA1 GLU 155 H 0.12 0.50 0.27 -0.55 8.60 8.94 2cfeA1 GLU 155 HA 0.17 0.26 1.04 -0.75 4.29 5.01 2cfeA1 GLU 155 HB2 0.08 -0.03 -0.19 -0.04 2.09 1.91 2cfeA1 GLU 155 HB3 0.08 -0.12 -0.04 -0.04 1.99 1.87 2cfeA1 GLU 155 HG2 0.06 -0.03 -0.56 -0.04 2.34 1.77 2cfeA1 GLU 155 HG3 0.08 0.21 -0.39 -0.04 2.34 2.21 2cfeA1 ILE 156 H 0.04 0.79 0.20 -0.55 8.25 8.73 2cfeA1 ILE 156 HA 0.02 0.10 0.67 -0.75 4.18 4.22 2cfeA1 ILE 156 HB -0.16 0.16 0.19 -0.04 1.89 2.04 2cfeA1 ILE 156 HG12 -0.41 -0.03 -0.10 -0.04 1.49 0.91 2cfeA1 ILE 156 HG13 -0.11 -0.00 -0.13 -0.04 1.21 0.92 2cfeA1 ILE 156 HG23 -0.32 -0.05 -0.15 -0.04 0.93 0.37 2cfeA1 ILE 156 HD13 -0.88 -0.02 -0.11 -0.04 0.88 -0.17 2cfeA1 ALA 157 H 0.07 0.48 0.19 -0.55 8.40 8.60 2cfeA1 ALA 157 HA 0.04 0.04 0.43 -0.75 4.34 4.10 2cfeA1 ALA 157 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.38 2cfeA1 LYS 158 H 0.09 0.33 0.09 -0.55 8.42 8.37 2cfeA1 LYS 158 HA 0.04 0.17 0.58 -0.75 4.32 4.35 2cfeA1 LYS 158 HB2 0.11 0.08 -0.15 -0.04 1.87 1.87 2cfeA1 LYS 158 HB3 0.24 -0.13 -0.01 -0.04 1.79 1.85 2cfeA1 LYS 158 HG2 0.28 0.03 -0.10 -0.04 1.46 1.63 2cfeA1 LYS 158 HG3 0.12 0.07 0.09 -0.04 1.46 1.70 2cfeA1 LYS 158 HD2 0.12 0.01 -0.04 -0.04 1.69 1.74 2cfeA1 LYS 158 HD3 0.23 -0.07 -0.10 -0.04 1.68 1.70 2cfeA1 LYS 158 HE2 0.30 0.02 -0.08 -0.04 2.99 3.18 2cfeA1 LYS 158 HE3 0.12 0.04 -0.02 -0.04 2.99 3.09 2cfeA1 CYS 159 H -0.07 0.40 0.23 -0.55 8.50 8.51 2cfeA1 CYS 159 HA -0.83 0.14 0.59 -0.75 4.58 3.73 2cfeA1 CYS 159 HB2 -0.03 -0.00 0.25 -0.04 2.97 3.15 2cfeA1 CYS 159 HB3 0.02 -0.04 0.12 -0.04 2.97 3.03 2cfeA1 GLY 160 H -0.69 0.35 0.33 -0.55 8.43 7.87 2cfeA1 GLY 160 HA2 -0.12 0.07 0.02 -0.51 4.01 3.46 2cfeA1 GLY 160 HA3 -0.04 0.13 0.50 -0.51 4.01 4.09 2cfeA1 VAL 161 H 0.07 0.15 0.16 -0.55 8.24 8.07 2cfeA1 VAL 161 HA 0.12 0.25 1.02 -0.75 4.13 4.77 2cfeA1 VAL 161 HB 0.06 0.05 0.06 -0.04 2.12 2.25 2cfeA1 VAL 161 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 2cfeA1 VAL 161 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 2cfeA1 CYS 162 H 0.13 0.79 0.06 -0.55 8.50 8.93 2cfeA1 CYS 162 HA 0.06 0.20 0.52 -0.75 4.58 4.61 2cfeA1 CYS 162 HB2 -0.01 -0.00 -0.07 -0.04 2.97 2.84 2cfeA1 CYS 162 HB3 0.04 0.07 -0.32 -0.04 2.97 2.72