============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 -34.549 -39.051 -0.661 -99.200 -91.000 PHE 10 1.000 -44.022 -49.421 11.919 -99.200 -91.000 PHE 15 1.000 -46.230 -62.324 25.617 -99.200 -91.000 TRP 45 1.040 -38.000 -54.074 28.177 -99.200 -91.000 TRP6 45 1.020 -37.808 -54.021 30.528 -99.200 -91.000 HIS 59 0.900 -44.925 -41.023 17.382 -99.200 -91.000 TYR 65 0.840 -45.942 -44.651 20.056 -99.200 -91.000 HIS 66 0.900 -47.247 -46.250 24.531 -99.200 -91.000 PHE 68 1.000 -44.396 -41.229 28.909 -99.200 -91.000 PHE 90 1.000 -43.405 -46.436 28.835 -99.200 -91.000 PHE 91 1.000 -36.181 -48.977 32.062 -99.200 -91.000 PHE 106 1.000 -32.264 -51.225 28.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kfdE1 ALA 21 HA 0.02 -0.08 0.21 -0.75 4.34 3.73 3kfdE1 ALA 21 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 3kfdE1 VAL 22 H 0.04 0.14 0.13 -0.55 8.24 7.99 3kfdE1 VAL 22 HA -0.10 0.22 0.99 -0.75 4.13 4.49 3kfdE1 VAL 22 HB 0.03 -0.03 0.00 -0.04 2.12 2.08 3kfdE1 VAL 22 HG13 -0.55 0.01 -0.07 -0.04 0.97 0.31 3kfdE1 VAL 22 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 3kfdE1 LYS 23 H -0.20 0.19 0.09 -0.55 8.42 7.94 3kfdE1 LYS 23 HA 0.00 0.15 0.88 -0.75 4.32 4.60 3kfdE1 LYS 23 HB2 -0.06 0.01 0.07 -0.04 1.87 1.85 3kfdE1 LYS 23 HB3 -0.02 0.05 0.00 -0.04 1.79 1.78 3kfdE1 LYS 23 HG2 -0.06 -0.09 -0.16 -0.04 1.46 1.11 3kfdE1 LYS 23 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.39 3kfdE1 LYS 23 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 3kfdE1 LYS 23 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 3kfdE1 LYS 23 HE2 -0.01 0.03 -0.14 -0.04 2.99 2.83 3kfdE1 LYS 23 HE3 -0.02 0.03 -0.19 -0.04 2.99 2.77 3kfdE1 PHE 24 H 0.21 0.15 0.11 -0.55 8.34 8.25 3kfdE1 PHE 24 HA 0.00 0.14 0.60 -0.75 4.62 4.60 3kfdE1 PHE 24 HB2 0.00 -0.04 0.07 -0.04 3.15 3.14 3kfdE1 PHE 24 HB3 0.00 0.13 -0.01 -0.04 3.06 3.14 3kfdE1 PHE 24 HD2 0.00 0.06 -0.03 -0.04 7.28 7.27 3kfdE1 PHE 24 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 3kfdE1 PHE 24 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.23 3kfdE1 PRO 25 HA 0.06 0.17 0.54 -0.51 4.44 4.70 3kfdE1 PRO 25 HB2 0.07 -0.01 -0.11 -0.04 2.28 2.18 3kfdE1 PRO 25 HB3 0.05 0.06 -0.16 -0.04 2.02 1.93 3kfdE1 PRO 25 HG2 0.14 -0.07 0.07 -0.04 2.03 2.13 3kfdE1 PRO 25 HG3 0.08 0.08 0.03 -0.04 2.03 2.19 3kfdE1 PRO 25 HD2 0.25 0.01 0.25 -0.04 3.68 4.15 3kfdE1 PRO 25 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 3kfdE1 GLN 26 H 0.04 0.19 0.13 -0.55 8.47 8.29 3kfdE1 GLN 26 HA 0.04 0.17 0.75 -0.75 4.36 4.57 3kfdE1 GLN 26 HB2 0.02 -0.12 0.09 -0.04 2.15 2.10 3kfdE1 GLN 26 HB3 0.03 0.15 0.03 -0.04 2.02 2.19 3kfdE1 GLN 26 HG2 0.02 -0.06 -0.41 -0.04 2.40 1.91 3kfdE1 GLN 26 HG3 0.01 -0.01 -0.28 -0.04 2.39 2.08 3kfdE1 GLN 26 HE21 0.00 0.05 -0.05 -0.04 6.97 6.94 3kfdE1 GLN 26 HE22 0.01 -0.03 -0.23 -0.04 7.69 7.40 3kfdE1 LEU 27 H 0.02 0.07 0.16 -0.55 8.37 8.07 3kfdE1 LEU 27 HA 0.04 0.39 0.77 -0.75 4.35 4.80 3kfdE1 LEU 27 HB2 0.01 -0.13 0.05 -0.04 1.64 1.53 3kfdE1 LEU 27 HB3 0.03 0.04 -0.08 -0.04 1.64 1.59 3kfdE1 LEU 27 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 3kfdE1 LEU 27 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 3kfdE1 LEU 27 HD23 0.02 0.02 -0.27 -0.04 0.89 0.62 3kfdE1 CYS 28 H 0.06 0.65 0.32 -0.55 8.50 8.99 3kfdE1 CYS 28 HA 0.00 -0.09 0.79 -0.75 4.58 4.53 3kfdE1 CYS 28 HB2 0.01 0.02 -0.15 -0.04 2.97 2.82 3kfdE1 CYS 28 HB3 -0.06 0.04 0.02 -0.04 2.97 2.93 3kfdE1 LYS 29 H -0.01 -0.00 0.08 -0.55 8.42 7.93 3kfdE1 LYS 29 HA 0.06 0.30 0.73 -0.75 4.32 4.65 3kfdE1 LYS 29 HB2 -0.02 -0.00 -0.01 -0.04 1.87 1.79 3kfdE1 LYS 29 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.76 3kfdE1 LYS 29 HG2 0.00 -0.13 -0.07 -0.04 1.46 1.22 3kfdE1 LYS 29 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.33 3kfdE1 LYS 29 HD2 0.03 0.05 -0.01 -0.04 1.69 1.72 3kfdE1 LYS 29 HD3 0.03 0.06 -0.12 -0.04 1.68 1.61 3kfdE1 LYS 29 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.83 3kfdE1 LYS 29 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 3kfdE1 PHE 30 H 0.15 0.41 0.11 -0.55 8.34 8.46 3kfdE1 PHE 30 HA 0.01 0.34 0.83 -0.75 4.62 5.04 3kfdE1 PHE 30 HB2 0.01 0.03 -0.32 -0.04 3.15 2.82 3kfdE1 PHE 30 HB3 0.01 0.01 0.14 -0.04 3.06 3.18 3kfdE1 PHE 30 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 3kfdE1 PHE 30 HE2 0.03 0.01 0.03 -0.04 7.38 7.41 3kfdE1 PHE 30 HZ 0.04 0.08 0.06 -0.04 7.32 7.46 3kfdE1 CYS 31 H 0.09 0.21 0.13 -0.55 8.50 8.39 3kfdE1 CYS 31 HA 0.13 0.20 0.90 -0.75 4.58 5.07 3kfdE1 CYS 31 HB2 0.07 -0.03 0.08 -0.04 2.97 3.05 3kfdE1 CYS 31 HB3 0.07 0.07 0.07 -0.04 2.97 3.14 3kfdE1 ASP 32 H 0.14 0.33 0.04 -0.55 8.40 8.36 3kfdE1 ASP 32 HA 0.09 0.00 0.25 -0.75 4.63 4.22 3kfdE1 ASP 32 HB2 0.11 0.32 0.04 -0.04 2.71 3.13 3kfdE1 ASP 32 HB3 0.11 -0.14 0.23 -0.04 2.70 2.86 3kfdE1 VAL 33 H 0.07 0.13 0.19 -0.55 8.24 8.08 3kfdE1 VAL 33 HA 0.02 0.27 0.81 -0.75 4.13 4.47 3kfdE1 VAL 33 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 3kfdE1 VAL 33 HG13 -0.06 -0.00 -0.19 -0.04 0.97 0.68 3kfdE1 VAL 33 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 3kfdE1 ARG 34 H 0.01 0.60 0.35 -0.55 8.46 8.87 3kfdE1 ARG 34 HA 0.06 0.13 0.96 -0.75 4.34 4.74 3kfdE1 ARG 34 HB2 0.06 0.01 0.04 -0.04 1.90 1.97 3kfdE1 ARG 34 HB3 0.08 0.01 0.13 -0.04 1.80 1.99 3kfdE1 ARG 34 HG2 0.06 0.04 -0.50 -0.04 1.67 1.23 3kfdE1 ARG 34 HG3 0.06 -0.08 -0.04 -0.04 1.67 1.57 3kfdE1 ARG 34 HD2 0.07 -0.06 0.08 -0.04 3.22 3.27 3kfdE1 ARG 34 HD3 0.07 0.12 -0.03 -0.04 3.22 3.34 3kfdE1 PHE 35 H 0.25 0.10 0.19 -0.55 8.34 8.33 3kfdE1 PHE 35 HA -0.01 0.14 0.75 -0.75 4.62 4.75 3kfdE1 PHE 35 HB2 0.01 -0.05 0.22 -0.04 3.15 3.29 3kfdE1 PHE 35 HB3 0.00 0.07 0.04 -0.04 3.06 3.13 3kfdE1 PHE 35 HD2 -0.01 0.04 0.11 -0.04 7.28 7.38 3kfdE1 PHE 35 HE2 -0.01 -0.04 0.03 -0.04 7.38 7.32 3kfdE1 PHE 35 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24 3kfdE1 SER 36 H 0.06 0.55 0.35 -0.55 8.46 8.87 3kfdE1 SER 36 HA 0.11 0.23 0.89 -0.75 4.49 4.97 3kfdE1 SER 36 HB2 0.09 0.03 -0.09 -0.04 3.95 3.94 3kfdE1 SER 36 HB3 0.07 0.03 -0.21 -0.04 3.93 3.78 3kfdE1 THR 37 H 0.11 -0.03 0.17 -0.55 8.28 7.98 3kfdE1 THR 37 HA 0.10 0.22 0.69 -0.75 4.39 4.63 3kfdE1 THR 37 HB 0.06 0.02 0.11 -0.04 4.32 4.46 3kfdE1 THR 37 HG23 0.06 0.02 -0.21 -0.04 1.22 1.05 3kfdE1 CYS 38 H 0.17 -0.13 0.09 -0.55 8.50 8.08 3kfdE1 CYS 38 HA 0.05 0.08 0.45 -0.75 4.58 4.41 3kfdE1 CYS 38 HB2 0.08 -0.02 0.02 -0.04 2.97 3.01 3kfdE1 CYS 38 HB3 0.28 -0.01 0.04 -0.04 2.97 3.23 3kfdE1 ASP 39 H -0.03 0.28 0.17 -0.55 8.40 8.27 3kfdE1 ASP 39 HA 0.01 0.03 0.40 -0.75 4.63 4.31 3kfdE1 ASP 39 HB2 0.22 0.17 -0.31 -0.04 2.71 2.75 3kfdE1 ASP 39 HB3 0.07 0.04 -0.16 -0.04 2.70 2.61 3kfdE1 ASN 40 H -0.16 0.17 0.08 -0.55 8.53 8.07 3kfdE1 ASN 40 HA -0.19 0.04 0.29 -0.75 4.76 4.15 3kfdE1 ASN 40 HB2 -0.05 0.07 -0.27 -0.04 2.88 2.59 3kfdE1 ASN 40 HB3 -0.07 0.01 0.20 -0.04 2.79 2.89 3kfdE1 ASN 40 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3kfdE1 ASN 40 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 3kfdE1 GLN 41 H -0.43 0.02 -0.48 -0.55 8.47 7.04 3kfdE1 GLN 41 HA -0.14 0.25 1.03 -0.75 4.36 4.75 3kfdE1 GLN 41 HB2 -0.18 -0.10 -0.17 -0.04 2.15 1.66 3kfdE1 GLN 41 HB3 -0.09 -0.07 -0.04 -0.04 2.02 1.78 3kfdE1 GLN 41 HG2 -0.08 0.13 -0.08 -0.04 2.40 2.33 3kfdE1 GLN 41 HG3 -0.08 0.12 -0.05 -0.04 2.39 2.35 3kfdE1 GLN 41 HE21 -0.03 0.00 0.05 -0.04 6.97 6.95 3kfdE1 GLN 41 HE22 -0.05 -0.08 0.10 -0.04 7.69 7.62 3kfdE1 LYS 42 H -0.07 0.19 0.13 -0.55 8.42 8.12 3kfdE1 LYS 42 HA -0.03 0.14 0.33 -0.75 4.32 4.01 3kfdE1 LYS 42 HB2 -0.00 0.03 0.02 -0.04 1.87 1.87 3kfdE1 LYS 42 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 3kfdE1 LYS 42 HG2 -0.05 0.03 0.04 -0.04 1.46 1.44 3kfdE1 LYS 42 HG3 -0.03 0.02 0.12 -0.04 1.46 1.52 3kfdE1 LYS 42 HD2 -0.02 0.04 0.03 -0.04 1.69 1.69 3kfdE1 LYS 42 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.64 3kfdE1 LYS 42 HE2 -0.01 -0.10 0.05 -0.04 2.99 2.89 3kfdE1 LYS 42 HE3 -0.02 0.04 0.00 -0.04 2.99 2.97 3kfdE1 SER 43 H -0.00 0.16 -0.22 -0.55 8.46 7.85 3kfdE1 SER 43 HA 0.21 0.08 0.43 -0.75 4.49 4.46 3kfdE1 SER 43 HB2 -0.01 0.25 0.06 -0.04 3.95 4.20 3kfdE1 SER 43 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.85 3kfdE1 CYS 44 H 0.07 0.28 0.07 -0.55 8.50 8.38 3kfdE1 CYS 44 HA 0.00 0.22 0.87 -0.75 4.58 4.92 3kfdE1 CYS 44 HB2 0.02 0.00 -0.07 -0.04 2.97 2.88 3kfdE1 CYS 44 HB3 0.02 -0.02 -0.03 -0.04 2.97 2.90 3kfdE1 MET 45 H 0.01 0.18 0.02 -0.55 8.47 8.14 3kfdE1 MET 45 HA -0.01 0.30 1.11 -0.75 4.52 5.17 3kfdE1 MET 45 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 3kfdE1 MET 45 HB3 0.01 -0.01 0.20 -0.04 2.03 2.19 3kfdE1 MET 45 HG2 0.00 -0.02 0.01 -0.04 2.63 2.58 3kfdE1 MET 45 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 3kfdE1 MET 45 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 3kfdE1 SER 46 H -0.00 0.17 -0.05 -0.55 8.46 8.03 3kfdE1 SER 46 HA 0.04 -0.02 0.29 -0.75 4.49 4.04 3kfdE1 SER 46 HB2 0.00 0.09 0.10 -0.04 3.95 4.10 3kfdE1 SER 46 HB3 -0.00 0.08 0.24 -0.04 3.93 4.20 3kfdE1 ASN 47 H 0.01 0.06 -0.47 -0.55 8.53 7.59 3kfdE1 ASN 47 HA 0.02 -0.02 0.26 -0.75 4.76 4.27 3kfdE1 ASN 47 HB2 0.02 -0.06 0.12 -0.04 2.88 2.92 3kfdE1 ASN 47 HB3 0.02 0.09 0.09 -0.04 2.79 2.95 3kfdE1 ASN 47 HD21 0.05 -0.14 -0.02 -0.04 7.03 6.88 3kfdE1 ASN 47 HD22 0.04 0.18 -0.40 -0.04 7.74 7.51 3kfdE1 CYS 48 H 0.02 0.05 -0.15 -0.55 8.50 7.88 3kfdE1 CYS 48 HA 0.04 0.22 0.84 -0.75 4.58 4.92 3kfdE1 CYS 48 HB2 0.03 0.07 -0.02 -0.04 2.97 3.01 3kfdE1 CYS 48 HB3 0.04 -0.04 0.08 -0.04 2.97 3.00 3kfdE1 SER 49 H 0.04 0.24 0.04 -0.55 8.46 8.23 3kfdE1 SER 49 HA 0.02 0.13 0.46 -0.75 4.49 4.35 3kfdE1 SER 49 HB2 0.03 0.02 0.08 -0.04 3.95 4.03 3kfdE1 SER 49 HB3 0.02 0.01 0.17 -0.04 3.93 4.09 3kfdE1 ILE 50 H 0.04 0.04 -0.88 -0.55 8.25 6.91 3kfdE1 ILE 50 HA 0.03 0.23 0.91 -0.75 4.18 4.60 3kfdE1 ILE 50 HB 0.08 -0.12 -0.07 -0.04 1.89 1.73 3kfdE1 ILE 50 HG12 0.03 0.12 -0.16 -0.04 1.49 1.43 3kfdE1 ILE 50 HG13 0.04 -0.17 -0.38 -0.04 1.21 0.66 3kfdE1 ILE 50 HG23 0.04 0.02 -0.18 -0.04 0.93 0.77 3kfdE1 ILE 50 HD13 0.04 0.02 -0.03 -0.04 0.88 0.86 3kfdE1 THR 51 H 0.03 0.25 0.03 -0.55 8.28 8.04 3kfdE1 THR 51 HA 0.06 0.18 0.88 -0.75 4.39 4.76 3kfdE1 THR 51 HB 0.02 0.02 0.05 -0.04 4.32 4.37 3kfdE1 THR 51 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 3kfdE1 SER 52 H 0.10 0.58 0.23 -0.55 8.46 8.82 3kfdE1 SER 52 HA 0.04 0.21 0.94 -0.75 4.49 4.92 3kfdE1 SER 52 HB2 0.01 0.05 -0.03 -0.04 3.95 3.94 3kfdE1 SER 52 HB3 0.04 0.00 -0.23 -0.04 3.93 3.70 3kfdE1 ILE 53 H 0.03 0.18 0.08 -0.55 8.25 7.99 3kfdE1 ILE 53 HA 0.06 0.18 0.68 -0.75 4.18 4.34 3kfdE1 ILE 53 HB 0.03 -0.03 0.04 -0.04 1.89 1.90 3kfdE1 ILE 53 HG12 0.03 0.02 -0.14 -0.04 1.49 1.36 3kfdE1 ILE 53 HG13 0.03 -0.09 -0.03 -0.04 1.21 1.08 3kfdE1 ILE 53 HG23 0.06 0.07 -0.21 -0.04 0.93 0.81 3kfdE1 ILE 53 HD13 0.02 0.01 -0.04 -0.04 0.88 0.84 3kfdE1 CYS 54 H 0.07 0.44 0.04 -0.55 8.50 8.51 3kfdE1 CYS 54 HA 0.14 -0.06 0.32 -0.75 4.58 4.22 3kfdE1 CYS 54 HB2 0.06 0.09 -0.03 -0.04 2.97 3.04 3kfdE1 CYS 54 HB3 0.07 -0.09 -0.08 -0.04 2.97 2.83 3kfdE1 GLU 55 H 0.08 0.06 0.14 -0.55 8.60 8.32 3kfdE1 GLU 55 HA 0.03 0.10 0.36 -0.75 4.29 4.02 3kfdE1 GLU 55 HB2 0.04 -0.12 0.14 -0.04 2.09 2.11 3kfdE1 GLU 55 HB3 0.02 0.02 0.01 -0.04 1.99 2.01 3kfdE1 GLU 55 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 3kfdE1 GLU 55 HG3 0.02 -0.02 0.11 -0.04 2.34 2.41 3kfdE1 LYS 56 H 0.04 -0.01 -0.13 -0.55 8.42 7.77 3kfdE1 LYS 56 HA 0.00 0.23 0.62 -0.75 4.32 4.42 3kfdE1 LYS 56 HB2 0.01 -0.07 0.10 -0.04 1.87 1.87 3kfdE1 LYS 56 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.68 3kfdE1 LYS 56 HG2 -0.00 -0.00 0.00 -0.04 1.46 1.42 3kfdE1 LYS 56 HG3 -0.00 0.08 0.00 -0.04 1.46 1.50 3kfdE1 LYS 56 HD2 0.02 -0.08 -0.29 -0.04 1.69 1.29 3kfdE1 LYS 56 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 3kfdE1 LYS 56 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 3kfdE1 LYS 56 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3kfdE1 PRO 57 HA 0.02 0.05 0.26 -0.51 4.44 4.25 3kfdE1 PRO 57 HB2 -0.04 0.11 -0.05 -0.04 2.28 2.26 3kfdE1 PRO 57 HB3 -0.05 0.08 0.17 -0.04 2.02 2.18 3kfdE1 PRO 57 HG2 -0.03 -0.06 0.08 -0.04 2.03 1.98 3kfdE1 PRO 57 HG3 -0.05 0.05 0.12 -0.04 2.03 2.11 3kfdE1 PRO 57 HD2 -0.01 -0.02 0.31 -0.04 3.68 3.92 3kfdE1 PRO 57 HD3 -0.01 0.31 0.30 -0.04 3.65 4.21 3kfdE1 GLN 58 H -0.01 -0.05 -0.48 -0.55 8.47 7.38 3kfdE1 GLN 58 HA -0.01 0.18 0.54 -0.75 4.36 4.32 3kfdE1 GLN 58 HB2 -0.02 -0.06 -0.08 -0.04 2.15 1.95 3kfdE1 GLN 58 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3kfdE1 GLN 58 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.35 3kfdE1 GLN 58 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 3kfdE1 GLN 58 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3kfdE1 GLN 58 HE22 -0.02 0.06 0.01 -0.04 7.69 7.71 3kfdE1 GLU 59 H -0.00 0.31 -0.24 -0.55 8.60 8.12 3kfdE1 GLU 59 HA -0.04 0.00 0.21 -0.75 4.29 3.71 3kfdE1 GLU 59 HB2 0.02 0.18 0.01 -0.04 2.09 2.25 3kfdE1 GLU 59 HB3 0.00 -0.08 -0.02 -0.04 1.99 1.84 3kfdE1 GLU 59 HG2 -0.06 -0.09 -0.35 -0.04 2.34 1.80 3kfdE1 GLU 59 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.21 3kfdE1 VAL 60 H -0.02 0.55 0.37 -0.55 8.24 8.60 3kfdE1 VAL 60 HA -0.01 0.12 0.82 -0.75 4.13 4.31 3kfdE1 VAL 60 HB -0.02 0.19 0.24 -0.04 2.12 2.49 3kfdE1 VAL 60 HG13 -0.01 0.07 -0.04 -0.04 0.97 0.96 3kfdE1 VAL 60 HG23 -0.01 -0.02 0.02 -0.04 0.95 0.90 3kfdE1 CYS 61 H -0.03 0.51 0.34 -0.55 8.50 8.76 3kfdE1 CYS 61 HA -0.10 0.20 0.81 -0.75 4.58 4.74 3kfdE1 CYS 61 HB2 -0.05 -0.04 0.09 -0.04 2.97 2.93 3kfdE1 CYS 61 HB3 -0.07 -0.04 0.14 -0.04 2.97 2.95 3kfdE1 VAL 62 H -0.17 0.39 0.42 -0.55 8.24 8.33 3kfdE1 VAL 62 HA -0.11 0.24 0.96 -0.75 4.13 4.46 3kfdE1 VAL 62 HB -0.37 -0.08 -0.03 -0.04 2.12 1.60 3kfdE1 VAL 62 HG13 -0.28 0.01 -0.11 -0.04 0.97 0.55 3kfdE1 VAL 62 HG23 -0.22 0.01 -0.35 -0.04 0.95 0.36 3kfdE1 ALA 63 H -0.09 0.60 0.26 -0.55 8.40 8.63 3kfdE1 ALA 63 HA -0.06 0.46 0.99 -0.75 4.34 4.98 3kfdE1 ALA 63 HB3 -0.06 -0.04 -0.01 -0.04 1.41 1.26 3kfdE1 VAL 64 H -0.01 0.58 0.33 -0.55 8.24 8.59 3kfdE1 VAL 64 HA -0.12 0.30 1.13 -0.75 4.13 4.69 3kfdE1 VAL 64 HB 0.08 -0.08 0.12 -0.04 2.12 2.20 3kfdE1 VAL 64 HG13 -0.22 0.01 -0.17 -0.04 0.97 0.55 3kfdE1 VAL 64 HG23 0.17 0.01 -0.17 -0.04 0.95 0.92 3kfdE1 TRP 65 H -0.01 0.67 0.24 -0.55 7.97 8.32 3kfdE1 TRP 65 HA -0.08 0.28 1.04 -0.75 4.62 5.11 3kfdE1 TRP 65 HB2 -0.01 -0.05 -0.08 -0.04 3.23 3.05 3kfdE1 TRP 65 HB3 0.02 -0.07 0.19 -0.04 3.23 3.33 3kfdE1 TRP 65 HD1 -0.02 -0.04 -0.14 -0.04 7.22 6.98 3kfdE1 TRP 65 HE1 -0.05 0.12 -0.15 -0.04 10.20 10.08 3kfdE1 TRP 65 HE3 0.09 -0.08 -0.02 -0.04 7.59 7.53 3kfdE1 TRP 65 HZ2 -0.12 0.19 0.02 -0.04 7.44 7.49 3kfdE1 TRP 65 HZ3 -0.01 -0.00 -0.05 -0.04 7.13 7.03 3kfdE1 TRP 65 HH2 -0.13 -0.01 -0.02 -0.04 7.19 6.99 3kfdE1 ARG 66 H -0.31 0.57 0.18 -0.55 8.46 8.35 3kfdE1 ARG 66 HA -0.23 0.32 1.02 -0.75 4.34 4.70 3kfdE1 ARG 66 HB2 -0.17 -0.04 0.13 -0.04 1.90 1.78 3kfdE1 ARG 66 HB3 -0.10 0.04 -0.04 -0.04 1.80 1.66 3kfdE1 ARG 66 HG2 0.16 0.10 -0.10 -0.04 1.67 1.79 3kfdE1 ARG 66 HG3 -0.22 -0.10 -0.27 -0.04 1.67 1.04 3kfdE1 ARG 66 HD2 0.12 -0.01 -0.12 -0.04 3.22 3.17 3kfdE1 ARG 66 HD3 -0.04 -0.04 -0.09 -0.04 3.22 3.01 3kfdE1 LYS 67 H -0.52 0.32 0.12 -0.55 8.42 7.78 3kfdE1 LYS 67 HA -0.47 0.08 0.98 -0.75 4.32 4.16 3kfdE1 LYS 67 HB2 -1.22 -0.06 -0.01 -0.04 1.87 0.53 3kfdE1 LYS 67 HB3 -0.44 -0.05 0.19 -0.04 1.79 1.45 3kfdE1 LYS 67 HG2 -0.14 0.16 -0.35 -0.04 1.46 1.10 3kfdE1 LYS 67 HG3 -0.22 0.03 -0.34 -0.04 1.46 0.89 3kfdE1 LYS 67 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.50 3kfdE1 LYS 67 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.58 3kfdE1 LYS 67 HE2 0.00 0.12 -0.11 -0.04 2.99 2.96 3kfdE1 LYS 67 HE3 -0.01 0.05 -0.20 -0.04 2.99 2.78 3kfdE1 ASN 68 H -0.20 0.27 0.12 -0.55 8.53 8.18 3kfdE1 ASN 68 HA -0.07 0.15 0.47 -0.75 4.76 4.55 3kfdE1 ASN 68 HB2 -0.10 0.04 0.13 -0.04 2.88 2.91 3kfdE1 ASN 68 HB3 -0.08 -0.08 0.25 -0.04 2.79 2.83 3kfdE1 ASN 68 HD21 -0.03 -0.03 0.04 -0.04 7.03 6.98 3kfdE1 ASN 68 HD22 -0.04 0.16 0.08 -0.04 7.74 7.90 3kfdE1 ASP 69 H -0.04 -0.06 0.15 -0.55 8.40 7.90 3kfdE1 ASP 69 HA -0.02 0.26 0.88 -0.75 4.63 5.00 3kfdE1 ASP 69 HB2 -0.01 -0.14 0.22 -0.04 2.71 2.74 3kfdE1 ASP 69 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 3kfdE1 GLU 70 H -0.01 -0.04 0.18 -0.55 8.60 8.18 3kfdE1 GLU 70 HA 0.00 0.26 0.82 -0.75 4.29 4.62 3kfdE1 GLU 70 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 3kfdE1 GLU 70 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 3kfdE1 GLU 70 HG2 0.01 0.08 -0.09 -0.04 2.34 2.30 3kfdE1 GLU 70 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.21 3kfdE1 ASN 71 H -0.00 -0.10 0.12 -0.55 8.53 8.00 3kfdE1 ASN 71 HA 0.08 0.22 0.76 -0.75 4.76 5.07 3kfdE1 ASN 71 HB2 0.32 0.08 0.09 -0.04 2.88 3.33 3kfdE1 ASN 71 HB3 0.17 -0.04 0.08 -0.04 2.79 2.96 3kfdE1 ASN 71 HD21 -0.05 0.03 0.02 -0.04 7.03 6.99 3kfdE1 ASN 71 HD22 0.05 -0.01 0.06 -0.04 7.74 7.80 3kfdE1 ILE 72 H -0.02 0.24 0.21 -0.55 8.25 8.13 3kfdE1 ILE 72 HA -0.36 0.20 1.00 -0.75 4.18 4.27 3kfdE1 ILE 72 HB -0.05 -0.04 -0.10 -0.04 1.89 1.66 3kfdE1 ILE 72 HG12 -0.21 0.03 -0.29 -0.04 1.49 0.97 3kfdE1 ILE 72 HG13 -0.04 -0.00 -0.26 -0.04 1.21 0.86 3kfdE1 ILE 72 HG23 -0.57 0.04 -0.21 -0.04 0.93 0.15 3kfdE1 ILE 72 HD13 0.15 0.02 -0.18 -0.04 0.88 0.82 3kfdE1 THR 73 H -0.44 0.52 0.16 -0.55 8.28 7.96 3kfdE1 THR 73 HA -0.22 0.23 1.07 -0.75 4.39 4.72 3kfdE1 THR 73 HB -0.19 0.03 -0.06 -0.04 4.32 4.06 3kfdE1 THR 73 HG23 -0.49 -0.02 -0.28 -0.04 1.22 0.39 3kfdE1 LEU 74 H -0.03 0.52 0.26 -0.55 8.37 8.57 3kfdE1 LEU 74 HA 0.05 0.32 1.11 -0.75 4.35 5.08 3kfdE1 LEU 74 HB2 0.20 -0.08 -0.04 -0.04 1.64 1.68 3kfdE1 LEU 74 HB3 0.08 0.05 0.07 -0.04 1.64 1.81 3kfdE1 LEU 74 HG 0.06 0.01 -0.26 -0.04 1.64 1.41 3kfdE1 LEU 74 HD13 0.18 0.03 -0.14 -0.04 0.93 0.96 3kfdE1 LEU 74 HD23 0.09 0.01 -0.07 -0.04 0.89 0.87 3kfdE1 GLU 75 H 0.03 0.46 0.31 -0.55 8.60 8.86 3kfdE1 GLU 75 HA 0.02 0.66 1.08 -0.75 4.29 5.29 3kfdE1 GLU 75 HB2 0.06 0.01 -0.17 -0.04 2.09 1.94 3kfdE1 GLU 75 HB3 0.07 -0.11 0.11 -0.04 1.99 2.02 3kfdE1 GLU 75 HG2 0.02 0.00 -0.38 -0.04 2.34 1.95 3kfdE1 GLU 75 HG3 0.08 -0.07 -0.39 -0.04 2.34 1.92 3kfdE1 THR 76 H -0.01 0.42 0.19 -0.55 8.28 8.34 3kfdE1 THR 76 HA -0.11 0.46 1.16 -0.75 4.39 5.15 3kfdE1 THR 76 HB -0.06 0.06 -0.09 -0.04 4.32 4.19 3kfdE1 THR 76 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 3kfdE1 VAL 77 H -0.29 0.41 0.32 -0.55 8.24 8.12 3kfdE1 VAL 77 HA -1.27 0.10 0.85 -0.75 4.13 3.06 3kfdE1 VAL 77 HB -0.73 0.09 0.12 -0.04 2.12 1.56 3kfdE1 VAL 77 HG13 -0.16 -0.03 -0.22 -0.04 0.97 0.52 3kfdE1 VAL 77 HG23 -0.41 -0.01 -0.25 -0.04 0.95 0.25 3kfdE1 CYS 78 H -1.43 0.10 0.17 -0.55 8.50 6.79 3kfdE1 CYS 78 HA -0.15 0.34 0.89 -0.75 4.58 4.90 3kfdE1 CYS 78 HB2 0.31 -0.06 0.08 -0.04 2.97 3.25 3kfdE1 CYS 78 HB3 0.07 -0.00 -0.00 -0.04 2.97 2.99 3kfdE1 HIS 79 H -0.02 0.55 0.29 -0.55 8.41 8.68 3kfdE1 HIS 79 HA -0.03 0.02 0.57 -0.75 4.63 4.43 3kfdE1 HIS 79 HB2 -0.35 0.07 -0.46 -0.04 3.26 2.49 3kfdE1 HIS 79 HB3 -0.22 0.04 -0.23 -0.04 3.20 2.75 3kfdE1 HIS 79 HD2 0.14 0.00 0.02 -0.04 6.97 7.09 3kfdE1 HIS 79 HE1 0.14 0.02 -0.54 -0.04 7.75 7.32 3kfdE1 ASP 80 H -0.52 0.14 0.09 -0.55 8.40 7.55 3kfdE1 ASP 80 HA -0.12 0.17 0.54 -0.75 4.63 4.46 3kfdE1 ASP 80 HB2 -0.14 -0.02 0.08 -0.04 2.71 2.59 3kfdE1 ASP 80 HB3 -0.24 0.01 0.09 -0.04 2.70 2.51 3kfdE1 PRO 81 HA 0.04 0.07 0.37 -0.51 4.44 4.41 3kfdE1 PRO 81 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 3kfdE1 PRO 81 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 3kfdE1 PRO 81 HG2 -0.02 -0.08 0.05 -0.04 2.03 1.94 3kfdE1 PRO 81 HG3 -0.01 0.21 0.07 -0.04 2.03 2.26 3kfdE1 PRO 81 HD2 -0.05 -0.01 0.12 -0.04 3.68 3.70 3kfdE1 PRO 81 HD3 -0.03 0.23 0.26 -0.04 3.65 4.06 3kfdE1 LYS 82 H -0.04 0.03 -0.41 -0.55 8.42 7.45 3kfdE1 LYS 82 HA 0.01 0.09 0.33 -0.75 4.32 3.99 3kfdE1 LYS 82 HB2 -0.03 -0.03 -0.06 -0.04 1.87 1.71 3kfdE1 LYS 82 HB3 -0.00 0.01 0.10 -0.04 1.79 1.85 3kfdE1 LYS 82 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.44 3kfdE1 LYS 82 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 3kfdE1 LYS 82 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.56 3kfdE1 LYS 82 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 3kfdE1 LYS 82 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 3kfdE1 LYS 82 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3kfdE1 LEU 83 H -0.01 0.38 -0.64 -0.55 8.37 7.56 3kfdE1 LEU 83 HA 0.07 0.19 0.90 -0.75 4.35 4.75 3kfdE1 LEU 83 HB2 -0.11 0.09 -0.00 -0.04 1.64 1.58 3kfdE1 LEU 83 HB3 0.21 0.04 -0.02 -0.04 1.64 1.83 3kfdE1 LEU 83 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 3kfdE1 LEU 83 HD13 -0.06 -0.05 -0.31 -0.04 0.93 0.47 3kfdE1 LEU 83 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.85 3kfdE1 PRO 84 HA 0.18 0.49 0.82 -0.51 4.44 5.42 3kfdE1 PRO 84 HB2 0.07 -0.18 -0.13 -0.04 2.28 1.99 3kfdE1 PRO 84 HB3 0.07 0.06 -0.19 -0.04 2.02 1.91 3kfdE1 PRO 84 HG2 0.06 -0.04 0.13 -0.04 2.03 2.14 3kfdE1 PRO 84 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 3kfdE1 PRO 84 HD2 0.11 0.07 0.19 -0.04 3.68 4.01 3kfdE1 PRO 84 HD3 0.07 0.19 0.18 -0.04 3.65 4.05 3kfdE1 TYR 85 H 0.25 0.46 0.16 -0.55 8.29 8.61 3kfdE1 TYR 85 HA -0.17 0.12 0.82 -0.75 4.56 4.58 3kfdE1 TYR 85 HB2 -0.38 0.05 -0.04 -0.04 3.06 2.65 3kfdE1 TYR 85 HB3 -0.12 0.02 0.02 -0.04 2.98 2.86 3kfdE1 TYR 85 HD2 -0.78 0.01 -0.17 -0.04 7.15 6.18 3kfdE1 TYR 85 HE2 -0.22 -0.01 -0.10 -0.04 6.85 6.48 3kfdE1 HIS 86 H -0.33 0.20 0.10 -0.55 8.41 7.84 3kfdE1 HIS 86 HA -0.05 0.03 0.25 -0.75 4.63 4.11 3kfdE1 HIS 86 HB2 0.19 0.28 0.03 -0.04 3.26 3.72 3kfdE1 HIS 86 HB3 0.09 0.02 0.14 -0.04 3.20 3.41 3kfdE1 HIS 86 HD2 -0.11 0.01 -0.01 -0.04 6.97 6.82 3kfdE1 HIS 86 HE1 0.16 -0.02 -0.12 -0.04 7.75 7.72 3kfdE1 ASP 87 H 0.10 0.06 -0.54 -0.55 8.40 7.47 3kfdE1 ASP 87 HA -0.04 -0.00 0.13 -0.75 4.63 3.97 3kfdE1 ASP 87 HB2 -0.16 0.47 0.35 -0.04 2.71 3.33 3kfdE1 ASP 87 HB3 -0.30 -0.03 0.24 -0.04 2.70 2.56 3kfdE1 PHE 88 H 0.27 0.02 -0.32 -0.55 8.34 7.75 3kfdE1 PHE 88 HA 0.03 0.17 0.81 -0.75 4.62 4.87 3kfdE1 PHE 88 HB2 0.12 0.06 -0.08 -0.04 3.15 3.22 3kfdE1 PHE 88 HB3 0.08 0.03 -0.08 -0.04 3.06 3.05 3kfdE1 PHE 88 HD2 0.04 -0.07 -0.45 -0.04 7.28 6.76 3kfdE1 PHE 88 HE2 -0.18 0.01 -0.03 -0.04 7.38 7.14 3kfdE1 PHE 88 HZ -0.37 0.03 -0.10 -0.04 7.32 6.84 3kfdE1 ILE 89 H 0.12 0.17 0.09 -0.55 8.25 8.08 3kfdE1 ILE 89 HA 0.11 0.16 0.58 -0.75 4.18 4.28 3kfdE1 ILE 89 HB 0.07 -0.04 0.08 -0.04 1.89 1.96 3kfdE1 ILE 89 HG12 0.04 0.04 -0.11 -0.04 1.49 1.41 3kfdE1 ILE 89 HG13 0.03 -0.05 0.01 -0.04 1.21 1.16 3kfdE1 ILE 89 HG23 0.05 0.03 -0.18 -0.04 0.93 0.78 3kfdE1 ILE 89 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 3kfdE1 LEU 90 H 0.12 0.40 0.18 -0.55 8.37 8.52 3kfdE1 LEU 90 HA 0.09 0.02 0.51 -0.75 4.35 4.22 3kfdE1 LEU 90 HB2 0.08 0.14 0.30 -0.04 1.64 2.12 3kfdE1 LEU 90 HB3 0.06 -0.07 0.08 -0.04 1.64 1.67 3kfdE1 LEU 90 HG 0.18 0.20 0.15 -0.04 1.64 2.14 3kfdE1 LEU 90 HD13 0.20 -0.03 -0.14 -0.04 0.93 0.92 3kfdE1 LEU 90 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 3kfdE1 GLU 91 H 0.07 0.39 0.29 -0.55 8.60 8.80 3kfdE1 GLU 91 HA 0.04 0.15 0.54 -0.75 4.29 4.26 3kfdE1 GLU 91 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 3kfdE1 GLU 91 HB3 0.03 -0.01 0.07 -0.04 1.99 2.05 3kfdE1 GLU 91 HG2 0.06 0.19 -0.04 -0.04 2.34 2.52 3kfdE1 GLU 91 HG3 0.05 -0.00 0.03 -0.04 2.34 2.38 3kfdE1 ASP 92 H 0.04 0.11 0.03 -0.55 8.40 8.03 3kfdE1 ASP 92 HA 0.01 0.17 0.79 -0.75 4.63 4.85 3kfdE1 ASP 92 HB2 0.00 0.02 0.33 -0.04 2.71 3.02 3kfdE1 ASP 92 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 3kfdE1 ALA 93 H 0.02 0.23 -0.71 -0.55 8.40 7.39 3kfdE1 ALA 93 HA 0.00 0.18 0.07 -0.75 4.34 3.84 3kfdE1 ALA 93 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 3kfdE1 ALA 94 H 0.00 0.04 -0.82 -0.55 8.40 7.09 3kfdE1 ALA 94 HA 0.00 0.22 0.86 -0.75 4.34 4.66 3kfdE1 ALA 94 HB3 0.00 -0.00 -0.00 -0.04 1.41 1.37 3kfdE1 SER 95 H -0.00 0.38 0.12 -0.55 8.46 8.41 3kfdE1 SER 95 HA -0.01 0.10 0.58 -0.75 4.49 4.41 3kfdE1 SER 95 HB2 -0.01 -0.05 0.23 -0.04 3.95 4.08 3kfdE1 SER 95 HB3 -0.02 0.25 0.31 -0.04 3.93 4.43 3kfdE1 PRO 96 HA -0.01 0.12 0.41 -0.51 4.44 4.45 3kfdE1 PRO 96 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 3kfdE1 PRO 96 HB3 -0.01 0.07 0.12 -0.04 2.02 2.17 3kfdE1 PRO 96 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.03 3kfdE1 PRO 96 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 3kfdE1 PRO 96 HD2 -0.01 0.05 0.30 -0.04 3.68 3.98 3kfdE1 PRO 96 HD3 -0.01 0.24 0.24 -0.04 3.65 4.08 3kfdE1 LYS 97 H -0.02 0.10 -0.13 -0.55 8.42 7.81 3kfdE1 LYS 97 HA -0.04 0.24 0.85 -0.75 4.32 4.62 3kfdE1 LYS 97 HB2 -0.03 -0.02 -0.04 -0.04 1.87 1.74 3kfdE1 LYS 97 HB3 -0.05 0.00 -0.00 -0.04 1.79 1.70 3kfdE1 LYS 97 HG2 -0.03 0.10 -0.14 -0.04 1.46 1.34 3kfdE1 LYS 97 HG3 -0.02 -0.05 -0.17 -0.04 1.46 1.17 3kfdE1 LYS 97 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 3kfdE1 LYS 97 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.57 3kfdE1 LYS 97 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.90 3kfdE1 LYS 97 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 3kfdE1 CYS 98 H -0.07 0.29 0.03 -0.55 8.50 8.20 3kfdE1 CYS 98 HA -0.07 0.20 0.69 -0.75 4.58 4.65 3kfdE1 CYS 98 HB2 -0.07 0.16 -0.19 -0.04 2.97 2.83 3kfdE1 CYS 98 HB3 -0.12 -0.03 0.12 -0.04 2.97 2.90 3kfdE1 ILE 99 H -0.07 0.29 -0.02 -0.55 8.25 7.90 3kfdE1 ILE 99 HA -0.17 0.11 0.82 -0.75 4.18 4.18 3kfdE1 ILE 99 HB -0.05 0.10 -0.10 -0.04 1.89 1.80 3kfdE1 ILE 99 HG12 -0.04 0.01 0.09 -0.04 1.49 1.52 3kfdE1 ILE 99 HG13 -0.03 -0.01 0.16 -0.04 1.21 1.29 3kfdE1 ILE 99 HG23 -0.05 -0.02 -0.14 -0.04 0.93 0.68 3kfdE1 ILE 99 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 3kfdE1 MET 100 H -0.36 0.76 0.31 -0.55 8.47 8.64 3kfdE1 MET 100 HA -0.05 -0.05 0.12 -0.75 4.52 3.78 3kfdE1 MET 100 HB2 -0.18 0.08 0.22 -0.04 2.15 2.23 3kfdE1 MET 100 HB3 0.21 -0.12 -0.07 -0.04 2.03 2.02 3kfdE1 MET 100 HG2 -0.81 0.08 0.11 -0.04 2.63 1.96 3kfdE1 MET 100 HG3 -1.10 -0.04 -0.10 -0.04 2.56 1.27 3kfdE1 MET 100 HE3 0.11 -0.03 -0.40 -0.04 2.10 1.74 3kfdE1 LYS 101 H 0.03 0.38 0.16 -0.55 8.42 8.43 3kfdE1 LYS 101 HA 0.06 0.11 0.89 -0.75 4.32 4.62 3kfdE1 LYS 101 HB2 0.04 0.06 0.34 -0.04 1.87 2.26 3kfdE1 LYS 101 HB3 0.04 0.03 0.15 -0.04 1.79 1.96 3kfdE1 LYS 101 HG2 0.03 -0.00 0.01 -0.04 1.46 1.45 3kfdE1 LYS 101 HG3 0.01 0.17 0.08 -0.04 1.46 1.67 3kfdE1 LYS 101 HD2 0.03 -0.07 0.12 -0.04 1.69 1.72 3kfdE1 LYS 101 HD3 0.03 0.00 0.07 -0.04 1.68 1.74 3kfdE1 LYS 101 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3kfdE1 LYS 101 HE3 0.01 0.00 0.07 -0.04 2.99 3.03 3kfdE1 GLU 102 H 0.01 0.19 0.11 -0.55 8.60 8.36 3kfdE1 GLU 102 HA -0.35 -0.03 0.55 -0.75 4.29 3.70 3kfdE1 GLU 102 HB2 -1.10 -0.05 0.14 -0.04 2.09 1.04 3kfdE1 GLU 102 HB3 -0.22 -0.04 0.14 -0.04 1.99 1.82 3kfdE1 GLU 102 HG2 -0.23 0.16 -0.16 -0.04 2.34 2.07 3kfdE1 GLU 102 HG3 -0.77 -0.02 0.11 -0.04 2.34 1.61 3kfdE1 LYS 103 H -0.01 0.73 0.44 -0.55 8.42 9.03 3kfdE1 LYS 103 HA 0.08 0.15 0.86 -0.75 4.32 4.65 3kfdE1 LYS 103 HB2 0.03 -0.01 -0.06 -0.04 1.87 1.79 3kfdE1 LYS 103 HB3 0.39 -0.06 0.14 -0.04 1.79 2.22 3kfdE1 LYS 103 HG2 0.06 0.03 -0.14 -0.04 1.46 1.36 3kfdE1 LYS 103 HG3 -0.37 -0.04 -0.07 -0.04 1.46 0.93 3kfdE1 LYS 103 HD2 0.32 -0.08 0.05 -0.04 1.69 1.94 3kfdE1 LYS 103 HD3 0.11 0.24 -0.06 -0.04 1.68 1.93 3kfdE1 LYS 103 HE2 0.08 0.22 0.07 -0.04 2.99 3.32 3kfdE1 LYS 103 HE3 0.18 -0.09 -0.01 -0.04 2.99 3.04 3kfdE1 LYS 104 H 0.14 0.18 0.15 -0.55 8.42 8.33 3kfdE1 LYS 104 HA 0.03 0.18 1.02 -0.75 4.32 4.80 3kfdE1 LYS 104 HB2 0.03 -0.02 0.16 -0.04 1.87 2.01 3kfdE1 LYS 104 HB3 0.02 0.00 -0.01 -0.04 1.79 1.76 3kfdE1 LYS 104 HG2 0.01 0.04 -0.04 -0.04 1.46 1.44 3kfdE1 LYS 104 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.26 3kfdE1 LYS 104 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 3kfdE1 LYS 104 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3kfdE1 LYS 104 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 3kfdE1 LYS 104 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3kfdE1 LYS 105 H 0.03 0.33 0.15 -0.55 8.42 8.37 3kfdE1 LYS 105 HA -0.03 0.14 0.72 -0.75 4.32 4.40 3kfdE1 LYS 105 HB2 -0.22 -0.04 -0.32 -0.04 1.87 1.25 3kfdE1 LYS 105 HB3 -0.04 0.04 -0.14 -0.04 1.79 1.62 3kfdE1 LYS 105 HG2 -0.08 0.07 -0.09 -0.04 1.46 1.32 3kfdE1 LYS 105 HG3 -0.09 0.00 0.08 -0.04 1.46 1.41 3kfdE1 LYS 105 HD2 -0.51 0.02 -0.09 -0.04 1.69 1.07 3kfdE1 LYS 105 HD3 -0.31 -0.03 -0.13 -0.04 1.68 1.17 3kfdE1 LYS 105 HE2 -0.21 -0.05 -0.04 -0.04 2.99 2.65 3kfdE1 LYS 105 HE3 -0.12 -0.02 -0.06 -0.04 2.99 2.76 3kfdE1 PRO 106 HA -0.00 -0.03 0.36 -0.51 4.44 4.26 3kfdE1 PRO 106 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 3kfdE1 PRO 106 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3kfdE1 PRO 106 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 3kfdE1 PRO 106 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3kfdE1 PRO 106 HD2 -0.04 0.13 0.16 -0.04 3.68 3.88 3kfdE1 PRO 106 HD3 -0.03 0.18 0.17 -0.04 3.65 3.93 3kfdE1 GLY 107 H 0.00 0.07 0.18 -0.55 8.43 8.14 3kfdE1 GLY 107 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 3kfdE1 GLY 107 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.74 3kfdE1 GLU 108 H 0.02 0.26 -0.22 -0.55 8.60 8.11 3kfdE1 GLU 108 HA 0.01 0.09 0.44 -0.75 4.29 4.08 3kfdE1 GLU 108 HB2 -0.02 0.13 0.06 -0.04 2.09 2.21 3kfdE1 GLU 108 HB3 -0.02 0.13 0.04 -0.04 1.99 2.10 3kfdE1 GLU 108 HG2 0.01 0.23 -0.35 -0.04 2.34 2.20 3kfdE1 GLU 108 HG3 0.08 -0.01 -0.49 -0.04 2.34 1.87 3kfdE1 THR 109 H 0.03 0.37 0.29 -0.55 8.28 8.42 3kfdE1 THR 109 HA 0.14 0.13 0.88 -0.75 4.39 4.79 3kfdE1 THR 109 HB 0.49 -0.04 0.10 -0.04 4.32 4.82 3kfdE1 THR 109 HG23 0.17 0.00 0.05 -0.04 1.22 1.41 3kfdE1 PHE 110 H 0.15 0.22 0.15 -0.55 8.34 8.31 3kfdE1 PHE 110 HA 0.15 0.23 0.87 -0.75 4.62 5.12 3kfdE1 PHE 110 HB2 -0.02 0.09 -0.40 -0.04 3.15 2.78 3kfdE1 PHE 110 HB3 -0.05 -0.02 -0.09 -0.04 3.06 2.87 3kfdE1 PHE 110 HD2 -0.16 -0.05 -0.25 -0.04 7.28 6.78 3kfdE1 PHE 110 HE2 -0.40 -0.02 -0.19 -0.04 7.38 6.72 3kfdE1 PHE 110 HZ 0.01 -0.02 -0.15 -0.04 7.32 7.11 3kfdE1 PHE 111 H 0.29 0.47 0.24 -0.55 8.34 8.79 3kfdE1 PHE 111 HA 0.07 0.13 0.83 -0.75 4.62 4.89 3kfdE1 PHE 111 HB2 0.27 -0.02 0.08 -0.04 3.15 3.44 3kfdE1 PHE 111 HB3 0.10 -0.03 -0.07 -0.04 3.06 3.01 3kfdE1 PHE 111 HD2 0.36 0.05 -0.09 -0.04 7.28 7.55 3kfdE1 PHE 111 HE2 0.20 0.02 -0.00 -0.04 7.38 7.56 3kfdE1 PHE 111 HZ 0.05 0.01 -0.00 -0.04 7.32 7.33 3kfdE1 MET 112 H 0.06 0.28 -0.13 -0.55 8.47 8.14 3kfdE1 MET 112 HA -0.06 0.32 0.87 -0.75 4.52 4.90 3kfdE1 MET 112 HB2 -0.14 0.01 -0.31 -0.04 2.15 1.66 3kfdE1 MET 112 HB3 0.03 0.04 -0.02 -0.04 2.03 2.04 3kfdE1 MET 112 HG2 -0.00 0.06 -0.21 -0.04 2.63 2.44 3kfdE1 MET 112 HG3 0.02 -0.04 -0.09 -0.04 2.56 2.40 3kfdE1 MET 112 HE3 0.08 -0.01 -0.19 -0.04 2.10 1.94 3kfdE1 CYS 113 H -0.05 0.45 0.26 -0.55 8.50 8.62 3kfdE1 CYS 113 HA -0.02 0.23 0.92 -0.75 4.58 4.96 3kfdE1 CYS 113 HB2 -0.07 -0.01 -0.21 -0.04 2.97 2.64 3kfdE1 CYS 113 HB3 -0.09 -0.03 -0.76 -0.04 2.97 2.04 3kfdE1 SER 114 H -0.03 0.33 0.11 -0.55 8.46 8.33 3kfdE1 SER 114 HA -0.05 0.07 0.53 -0.75 4.49 4.28 3kfdE1 SER 114 HB2 -0.03 0.27 0.12 -0.04 3.95 4.28 3kfdE1 SER 114 HB3 -0.03 -0.03 -0.17 -0.04 3.93 3.66 3kfdE1 CYS 115 H -0.04 0.18 0.10 -0.55 8.50 8.20 3kfdE1 CYS 115 HA -0.02 0.31 0.84 -0.75 4.58 4.95 3kfdE1 CYS 115 HB2 -0.03 0.07 -0.30 -0.04 2.97 2.68 3kfdE1 CYS 115 HB3 -0.04 0.27 -0.62 -0.04 2.97 2.54 3kfdE1 SER 116 H -0.01 0.73 0.01 -0.55 8.46 8.63 3kfdE1 SER 116 HA -0.01 0.05 0.91 -0.75 4.49 4.69 3kfdE1 SER 116 HB2 0.00 -0.02 0.14 -0.04 3.95 4.03 3kfdE1 SER 116 HB3 -0.00 0.16 -0.02 -0.04 3.93 4.02 3kfdE1 SER 117 H -0.01 0.15 -0.09 -0.55 8.46 7.96 3kfdE1 SER 117 HA -0.00 0.09 0.61 -0.75 4.49 4.44 3kfdE1 SER 117 HB2 -0.01 0.08 0.00 -0.04 3.95 3.99 3kfdE1 SER 117 HB3 -0.02 0.08 0.06 -0.04 3.93 4.01 3kfdE1 ASP 118 H -0.00 0.16 0.13 -0.55 8.40 8.14 3kfdE1 ASP 118 HA 0.00 0.18 0.48 -0.75 4.63 4.54 3kfdE1 ASP 118 HB2 -0.00 0.04 0.16 -0.04 2.71 2.87 3kfdE1 ASP 118 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 3kfdE1 GLU 119 H 0.00 0.64 0.28 -0.55 8.60 8.97 3kfdE1 GLU 119 HA -0.00 -0.17 0.31 -0.75 4.29 3.67 3kfdE1 GLU 119 HB2 -0.00 0.31 -0.01 -0.04 2.09 2.34 3kfdE1 GLU 119 HB3 -0.00 -0.07 0.17 -0.04 1.99 2.04 3kfdE1 GLU 119 HG2 0.01 -0.07 -0.18 -0.04 2.34 2.06 3kfdE1 GLU 119 HG3 0.01 -0.03 -0.33 -0.04 2.34 1.94 3kfdE1 CYS 120 H -0.02 0.47 0.09 -0.55 8.50 8.49 3kfdE1 CYS 120 HA -0.03 0.15 0.47 -0.75 4.58 4.41 3kfdE1 CYS 120 HB2 -0.04 -0.05 -0.07 -0.04 2.97 2.78 3kfdE1 CYS 120 HB3 -0.02 0.14 0.05 -0.04 2.97 3.09 3kfdE1 ASN 121 H -0.04 0.04 -0.18 -0.55 8.53 7.80 3kfdE1 ASN 121 HA -0.06 0.20 0.47 -0.75 4.76 4.61 3kfdE1 ASN 121 HB2 -0.07 0.12 0.03 -0.04 2.88 2.91 3kfdE1 ASN 121 HB3 -0.07 -0.02 -0.10 -0.04 2.79 2.56 3kfdE1 ASN 121 HD21 -0.08 0.25 0.11 -0.04 7.03 7.27 3kfdE1 ASN 121 HD22 -0.10 0.20 0.17 -0.04 7.74 7.97 3kfdE1 ASP 122 H -0.03 0.35 -0.67 -0.55 8.40 7.51 3kfdE1 ASP 122 HA -0.01 0.03 0.64 -0.75 4.63 4.53 3kfdE1 ASP 122 HB2 -0.01 -0.08 0.04 -0.04 2.71 2.61 3kfdE1 ASP 122 HB3 -0.01 0.22 0.04 -0.04 2.70 2.90 3kfdE1 ASN 123 H -0.04 0.27 -0.26 -0.55 8.53 7.94 3kfdE1 ASN 123 HA -0.04 0.20 1.03 -0.75 4.76 5.20 3kfdE1 ASN 123 HB2 -0.03 -0.03 -0.07 -0.04 2.88 2.71 3kfdE1 ASN 123 HB3 -0.04 0.02 0.18 -0.04 2.79 2.90 3kfdE1 ASN 123 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.87 3kfdE1 ASN 123 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 3kfdE1 ILE 124 H -0.08 0.08 -0.03 -0.55 8.25 7.68 3kfdE1 ILE 124 HA -0.19 0.19 0.55 -0.75 4.18 3.97 3kfdE1 ILE 124 HB -0.38 0.02 0.00 -0.04 1.89 1.49 3kfdE1 ILE 124 HG12 -0.07 0.03 -0.05 -0.04 1.49 1.36 3kfdE1 ILE 124 HG13 -0.19 -0.11 -0.18 -0.04 1.21 0.69 3kfdE1 ILE 124 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.68 3kfdE1 ILE 124 HD13 -0.03 0.00 -0.16 -0.04 0.88 0.65 3kfdE1 ILE 125 H -0.44 0.41 0.41 -0.55 8.25 8.08 3kfdE1 ILE 125 HA -0.24 0.17 1.12 -0.75 4.18 4.48 3kfdE1 ILE 125 HB -0.18 -0.01 0.02 -0.04 1.89 1.68 3kfdE1 ILE 125 HG12 -0.09 0.03 -0.21 -0.04 1.49 1.18 3kfdE1 ILE 125 HG13 -0.13 0.17 -0.22 -0.04 1.21 0.98 3kfdE1 ILE 125 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 3kfdE1 ILE 125 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.64 3kfdE1 PHE 126 H 0.07 0.49 0.38 -0.55 8.34 8.74 3kfdE1 PHE 126 HA -0.04 0.12 0.49 -0.75 4.62 4.43 3kfdE1 PHE 126 HB2 -0.15 0.04 0.06 -0.04 3.15 3.06 3kfdE1 PHE 126 HB3 -0.09 0.00 0.22 -0.04 3.06 3.15 3kfdE1 PHE 126 HD2 -0.29 0.14 -0.25 -0.04 7.28 6.84 3kfdE1 PHE 126 HE2 -0.60 -0.11 -0.21 -0.04 7.38 6.41 3kfdE1 PHE 126 HZ -0.76 -0.05 -0.21 -0.04 7.32 6.26 3kfdE1 SER 127 H 0.02 -0.04 0.16 -0.55 8.46 8.05 3kfdE1 SER 127 HA 0.04 0.32 0.97 -0.75 4.49 5.06 3kfdE1 SER 127 HB2 0.01 -0.00 0.20 -0.04 3.95 4.12 3kfdE1 SER 127 HB3 0.04 -0.04 0.10 -0.04 3.93 3.99 3kfdE1 GLU 128 H 0.00 0.05 0.06 -0.55 8.60 8.17 3kfdE1 GLU 128 HA -0.00 0.04 0.20 -0.75 4.29 3.78 3kfdE1 GLU 128 HB2 -0.00 0.43 0.60 -0.04 2.09 3.07 3kfdE1 GLU 128 HB3 -0.00 -0.00 0.13 -0.04 1.99 2.07 3kfdE1 GLU 128 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.21 3kfdE1 GLU 128 HG3 -0.01 0.02 -0.14 -0.04 2.34 2.16