============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 15 0.840 18.063 46.853 62.165 -99.200 -91.000 HIS 33 0.900 40.536 52.566 57.927 -99.200 -91.000 HIS 35 0.900 38.481 42.972 59.091 -99.200 -91.000 TRP 37 1.040 33.452 49.089 57.749 -99.200 -91.000 TRP6 37 1.020 31.835 50.815 57.852 -99.200 -91.000 PHE 40 1.000 22.448 45.310 55.030 -99.200 -91.000 TYR 51 0.840 6.524 51.631 50.644 -99.200 -91.000 PHE 52 1.000 8.699 52.096 54.994 -99.200 -91.000 PHE 58 1.000 23.553 53.916 56.917 -99.200 -91.000 HIS 61 0.900 35.383 56.192 66.951 -99.200 -91.000 TYR 64 0.840 35.475 55.481 59.709 -99.200 -91.000 PHE 76 1.000 17.017 54.979 51.523 -99.200 -91.000 TRP 83 1.040 41.572 50.887 63.335 -99.200 -91.000 TRP6 83 1.020 41.295 50.370 65.632 -99.200 -91.000 PHE 86 1.000 32.719 52.507 63.483 -99.200 -91.000 TYR 93 0.840 16.537 62.227 59.299 -99.200 -91.000 PHE 94 1.000 9.993 56.222 59.760 -99.200 -91.000 PHE 105 1.000 17.573 51.567 63.101 -99.200 -91.000 TYR 106 0.840 22.220 54.375 69.250 -99.200 -91.000 HIS 107 0.900 24.637 46.429 62.933 -99.200 -91.000 HIS 112 0.900 37.914 41.458 64.049 -99.200 -91.000 TYR 119 0.840 20.693 42.588 64.786 -99.200 -91.000 PHE 120 1.000 12.681 39.992 57.564 -99.200 -91.000 PHE 125 1.000 5.934 53.389 60.165 -99.200 -91.000 PHE 132 1.000 3.790 56.828 57.105 -99.200 -91.000 PHE 133 1.000 -4.327 52.535 56.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fk3A1 GLY 6 HA2 -0.00 -0.07 0.20 -0.51 4.01 3.62 3fk3A1 GLY 6 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 3fk3A1 ALA 7 H -0.00 0.18 0.12 -0.55 8.40 8.15 3fk3A1 ALA 7 HA -0.00 0.15 0.74 -0.75 4.34 4.48 3fk3A1 ALA 7 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.34 3fk3A1 ARG 8 H -0.01 0.29 0.15 -0.55 8.46 8.34 3fk3A1 ARG 8 HA -0.01 0.11 0.76 -0.75 4.34 4.45 3fk3A1 ARG 8 HB2 -0.00 -0.01 -0.05 -0.04 1.90 1.79 3fk3A1 ARG 8 HB3 -0.01 0.11 -0.01 -0.04 1.80 1.85 3fk3A1 ARG 8 HG2 -0.00 0.07 0.01 -0.04 1.67 1.71 3fk3A1 ARG 8 HG3 -0.00 -0.06 -0.40 -0.04 1.67 1.17 3fk3A1 ARG 8 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.11 3fk3A1 ARG 8 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 3fk3A1 ILE 9 H -0.01 0.13 0.14 -0.55 8.25 7.95 3fk3A1 ILE 9 HA -0.01 0.12 0.78 -0.75 4.18 4.32 3fk3A1 ILE 9 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 3fk3A1 ILE 9 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.41 3fk3A1 ILE 9 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 3fk3A1 ILE 9 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 3fk3A1 ILE 9 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.82 3fk3A1 LYS 10 H -0.01 0.28 0.19 -0.55 8.42 8.33 3fk3A1 LYS 10 HA -0.01 0.10 0.73 -0.75 4.32 4.39 3fk3A1 LYS 10 HB2 -0.01 0.02 -0.26 -0.04 1.87 1.58 3fk3A1 LYS 10 HB3 -0.01 0.03 -0.05 -0.04 1.79 1.72 3fk3A1 LYS 10 HG2 -0.00 -0.06 0.11 -0.04 1.46 1.46 3fk3A1 LYS 10 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.40 3fk3A1 LYS 10 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 3fk3A1 LYS 10 HD3 -0.00 0.12 -0.05 -0.04 1.68 1.71 3fk3A1 LYS 10 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 3fk3A1 LYS 10 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 3fk3A1 THR 11 H -0.00 0.11 0.12 -0.55 8.28 7.95 3fk3A1 THR 11 HA -0.01 0.03 0.61 -0.75 4.39 4.28 3fk3A1 THR 11 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 3fk3A1 THR 11 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 3fk3A1 LEU 12 H -0.01 0.08 0.22 -0.55 8.37 8.11 3fk3A1 LEU 12 HA -0.00 0.10 0.54 -0.75 4.35 4.23 3fk3A1 LEU 12 HB2 -0.05 0.01 0.14 -0.04 1.64 1.70 3fk3A1 LEU 12 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.70 3fk3A1 LEU 12 HG 0.05 0.03 -0.22 -0.04 1.64 1.46 3fk3A1 LEU 12 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 3fk3A1 LEU 12 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.65 3fk3A1 SER 13 H 0.04 0.25 0.21 -0.55 8.46 8.41 3fk3A1 SER 13 HA 0.06 0.31 0.91 -0.75 4.49 5.02 3fk3A1 SER 13 HB2 0.02 0.03 -0.24 -0.04 3.95 3.71 3fk3A1 SER 13 HB3 0.02 -0.03 0.01 -0.04 3.93 3.90 3fk3A1 VAL 14 H 0.11 0.61 0.29 -0.55 8.24 8.70 3fk3A1 VAL 14 HA 0.04 0.15 0.93 -0.75 4.13 4.50 3fk3A1 VAL 14 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 3fk3A1 VAL 14 HG13 -0.12 0.03 -0.04 -0.04 0.97 0.80 3fk3A1 VAL 14 HG23 0.16 -0.00 -0.16 -0.04 0.95 0.91 3fk3A1 SER 15 H 0.01 0.19 0.18 -0.55 8.46 8.29 3fk3A1 SER 15 HA -0.00 0.31 1.04 -0.75 4.49 5.09 3fk3A1 SER 15 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 3fk3A1 SER 15 HB3 -0.02 0.00 -0.15 -0.04 3.93 3.72 3fk3A1 ARG 16 H -0.02 0.62 0.28 -0.55 8.46 8.78 3fk3A1 ARG 16 HA -0.00 0.22 0.80 -0.75 4.34 4.60 3fk3A1 ARG 16 HB2 0.02 -0.06 0.13 -0.04 1.90 1.95 3fk3A1 ARG 16 HB3 -0.08 0.08 0.02 -0.04 1.80 1.78 3fk3A1 ARG 16 HG2 -0.16 -0.02 -0.37 -0.04 1.67 1.08 3fk3A1 ARG 16 HG3 -0.93 -0.05 -0.06 -0.04 1.67 0.58 3fk3A1 ARG 16 HD2 -0.29 -0.03 0.05 -0.04 3.22 2.91 3fk3A1 ARG 16 HD3 -0.07 0.04 0.20 -0.04 3.22 3.34 3fk3A1 PRO 17 HA 0.13 0.20 0.78 -0.51 4.44 5.05 3fk3A1 PRO 17 HB2 0.34 -0.01 0.08 -0.04 2.28 2.65 3fk3A1 PRO 17 HB3 0.31 0.05 0.08 -0.04 2.02 2.42 3fk3A1 PRO 17 HG2 0.14 0.03 0.08 -0.04 2.03 2.24 3fk3A1 PRO 17 HG3 0.05 0.01 0.03 -0.04 2.03 2.09 3fk3A1 PRO 17 HD2 0.12 0.13 0.23 -0.04 3.68 4.12 3fk3A1 PRO 17 HD3 0.05 0.18 0.07 -0.04 3.65 3.90 3fk3A1 ILE 18 H 0.28 0.68 0.25 -0.55 8.25 8.91 3fk3A1 ILE 18 HA 0.30 0.23 0.89 -0.75 4.18 4.85 3fk3A1 ILE 18 HB 0.24 0.04 -0.24 -0.04 1.89 1.89 3fk3A1 ILE 18 HG12 0.16 -0.07 -0.12 -0.04 1.49 1.42 3fk3A1 ILE 18 HG13 0.29 0.07 -0.08 -0.04 1.21 1.45 3fk3A1 ILE 18 HG23 0.19 -0.04 -0.24 -0.04 0.93 0.79 3fk3A1 ILE 18 HD13 0.25 0.02 -0.06 -0.04 0.88 1.05 3fk3A1 ILE 19 H 0.25 0.75 0.28 -0.55 8.25 8.99 3fk3A1 ILE 19 HA 0.17 0.39 1.16 -0.75 4.18 5.15 3fk3A1 ILE 19 HB 0.13 -0.02 -0.12 -0.04 1.89 1.84 3fk3A1 ILE 19 HG12 -0.28 0.03 -0.08 -0.04 1.49 1.13 3fk3A1 ILE 19 HG13 -0.12 -0.04 -0.37 -0.04 1.21 0.63 3fk3A1 ILE 19 HG23 0.16 -0.00 -0.20 -0.04 0.93 0.85 3fk3A1 ILE 19 HD13 -0.57 -0.01 -0.16 -0.04 0.88 0.10 3fk3A1 TYR 20 H -0.18 0.56 0.37 -0.55 8.29 8.49 3fk3A1 TYR 20 HA -0.26 0.25 0.76 -0.75 4.56 4.56 3fk3A1 TYR 20 HB2 0.04 0.06 0.20 -0.04 3.06 3.33 3fk3A1 TYR 20 HB3 0.15 -0.01 -0.07 -0.04 2.98 3.01 3fk3A1 TYR 20 HD2 0.07 0.00 -0.26 -0.04 7.15 6.92 3fk3A1 TYR 20 HE2 -0.05 -0.00 -0.06 -0.04 6.85 6.69 3fk3A1 GLY 21 H -0.56 0.50 0.40 -0.55 8.43 8.22 3fk3A1 GLY 21 HA2 -1.25 -0.03 0.43 -0.51 4.01 2.65 3fk3A1 GLY 21 HA3 -0.46 0.25 1.06 -0.51 4.01 4.34 3fk3A1 ASN 22 H -0.10 0.57 0.38 -0.55 8.53 8.84 3fk3A1 ASN 22 HA 0.07 0.31 1.07 -0.75 4.76 5.46 3fk3A1 ASN 22 HB2 0.07 0.13 0.05 -0.04 2.88 3.09 3fk3A1 ASN 22 HB3 -0.04 -0.10 -0.16 -0.04 2.79 2.46 3fk3A1 ASN 22 HD21 -0.08 0.33 -0.09 -0.04 7.03 7.15 3fk3A1 ASN 22 HD22 0.03 0.21 -0.26 -0.04 7.74 7.69 3fk3A1 THR 23 H 0.25 0.38 0.36 -0.55 8.28 8.72 3fk3A1 THR 23 HA 0.11 0.22 1.04 -0.75 4.39 5.01 3fk3A1 THR 23 HB 0.08 0.06 0.09 -0.04 4.32 4.51 3fk3A1 THR 23 HG23 0.12 -0.02 -0.09 -0.04 1.22 1.19 3fk3A1 ALA 24 H 0.09 0.59 0.42 -0.55 8.40 8.95 3fk3A1 ALA 24 HA 0.19 0.20 0.97 -0.75 4.34 4.96 3fk3A1 ALA 24 HB3 0.09 -0.01 0.03 -0.04 1.41 1.48 3fk3A1 LYS 25 H 0.18 0.81 0.42 -0.55 8.42 9.27 3fk3A1 LYS 25 HA 0.09 0.09 0.76 -0.75 4.32 4.50 3fk3A1 LYS 25 HB2 0.05 -0.03 -0.11 -0.04 1.87 1.74 3fk3A1 LYS 25 HB3 0.04 -0.04 0.11 -0.04 1.79 1.86 3fk3A1 LYS 25 HG2 0.01 0.17 0.01 -0.04 1.46 1.61 3fk3A1 LYS 25 HG3 0.03 0.05 0.17 -0.04 1.46 1.66 3fk3A1 LYS 25 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 3fk3A1 LYS 25 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3fk3A1 LYS 25 HE2 0.01 0.08 0.02 -0.04 2.99 3.05 3fk3A1 LYS 25 HE3 0.01 0.02 0.04 -0.04 2.99 3.03 3fk3A1 LYS 26 H -0.01 0.16 0.10 -0.55 8.42 8.12 3fk3A1 LYS 26 HA -0.70 0.21 0.62 -0.75 4.32 3.70 3fk3A1 LYS 26 HB2 -0.25 -0.02 0.07 -0.04 1.87 1.63 3fk3A1 LYS 26 HB3 -0.07 -0.03 0.14 -0.04 1.79 1.79 3fk3A1 LYS 26 HG2 -0.12 0.08 0.04 -0.04 1.46 1.42 3fk3A1 LYS 26 HG3 -0.31 0.08 0.07 -0.04 1.46 1.25 3fk3A1 LYS 26 HD2 0.07 -0.04 0.00 -0.04 1.69 1.68 3fk3A1 LYS 26 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 3fk3A1 LYS 26 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3fk3A1 LYS 26 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 3fk3A1 GLY 28 HA2 -0.00 -0.04 0.09 -0.51 4.01 3.54 3fk3A1 GLY 28 HA3 0.00 -0.15 0.31 -0.51 4.01 3.66 3fk3A1 SER 29 H 0.00 0.03 0.11 -0.55 8.46 8.05 3fk3A1 SER 29 HA 0.01 0.14 0.53 -0.75 4.49 4.41 3fk3A1 SER 29 HB2 0.01 -0.01 0.06 -0.04 3.95 3.96 3fk3A1 SER 29 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 3fk3A1 VAL 30 H 0.01 0.01 -0.10 -0.55 8.24 7.61 3fk3A1 VAL 30 HA 0.01 0.06 0.70 -0.75 4.13 4.15 3fk3A1 VAL 30 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 3fk3A1 VAL 30 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 3fk3A1 VAL 30 HG23 0.00 -0.03 -0.01 -0.04 0.95 0.88 3fk3A1 LYS 31 H 0.01 0.12 0.13 -0.55 8.42 8.13 3fk3A1 LYS 31 HA 0.02 0.22 0.73 -0.75 4.32 4.53 3fk3A1 LYS 31 HB2 0.02 -0.09 0.02 -0.04 1.87 1.79 3fk3A1 LYS 31 HB3 0.04 0.04 -0.00 -0.04 1.79 1.83 3fk3A1 LYS 31 HG2 0.05 0.04 -0.07 -0.04 1.46 1.44 3fk3A1 LYS 31 HG3 0.03 0.08 -0.40 -0.04 1.46 1.12 3fk3A1 LYS 31 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.61 3fk3A1 LYS 31 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 3fk3A1 LYS 31 HE2 0.03 0.16 0.02 -0.04 2.99 3.15 3fk3A1 LYS 31 HE3 0.03 -0.14 0.03 -0.04 2.99 2.87 3fk3A1 PRO 32 HA 0.00 0.06 0.44 -0.51 4.44 4.44 3fk3A1 PRO 32 HB2 0.01 0.03 -0.05 -0.04 2.28 2.22 3fk3A1 PRO 32 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 3fk3A1 PRO 32 HG2 0.01 0.01 0.01 -0.04 2.03 2.01 3fk3A1 PRO 32 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 3fk3A1 PRO 32 HD2 0.03 0.09 0.11 -0.04 3.68 3.87 3fk3A1 PRO 32 HD3 0.02 0.21 0.15 -0.04 3.65 3.98 3fk3A1 PRO 33 HA 0.00 0.06 0.53 -0.51 4.44 4.52 3fk3A1 PRO 33 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 3fk3A1 PRO 33 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 3fk3A1 PRO 33 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 3fk3A1 PRO 33 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 3fk3A1 PRO 33 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 3fk3A1 PRO 33 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 3fk3A1 ASN 34 H -0.00 0.11 0.14 -0.55 8.53 8.23 3fk3A1 ASN 34 HA -0.00 -0.03 0.29 -0.75 4.76 4.27 3fk3A1 ASN 34 HB2 0.00 0.26 0.12 -0.04 2.88 3.21 3fk3A1 ASN 34 HB3 0.00 -0.04 0.14 -0.04 2.79 2.85 3fk3A1 ASN 34 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 3fk3A1 ASN 34 HD22 -0.00 0.04 -0.06 -0.04 7.74 7.68 3fk3A1 ALA 35 H 0.01 0.30 -0.55 -0.55 8.40 7.61 3fk3A1 ALA 35 HA 0.02 0.07 0.52 -0.75 4.34 4.19 3fk3A1 ALA 35 HB3 0.05 0.02 -0.03 -0.04 1.41 1.42 3fk3A1 PRO 36 HA -0.09 0.02 0.49 -0.51 4.44 4.34 3fk3A1 PRO 36 HB2 -0.69 -0.11 0.01 -0.04 2.28 1.45 3fk3A1 PRO 36 HB3 -0.25 -0.00 0.10 -0.04 2.02 1.83 3fk3A1 PRO 36 HG2 -0.68 0.03 0.08 -0.04 2.03 1.41 3fk3A1 PRO 36 HG3 -0.20 0.08 0.11 -0.04 2.03 1.99 3fk3A1 PRO 36 HD2 -0.12 0.04 0.19 -0.04 3.68 3.75 3fk3A1 PRO 36 HD3 -0.06 0.29 0.31 -0.04 3.65 4.15 3fk3A1 ALA 37 H -0.04 0.08 0.17 -0.55 8.40 8.06 3fk3A1 ALA 37 HA 0.01 0.21 0.27 -0.75 4.34 4.07 3fk3A1 ALA 37 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 3fk3A1 GLU 38 H -0.00 -0.02 -0.17 -0.55 8.60 7.86 3fk3A1 GLU 38 HA 0.01 0.15 0.46 -0.75 4.29 4.15 3fk3A1 GLU 38 HB2 -0.21 0.01 0.06 -0.04 2.09 1.91 3fk3A1 GLU 38 HB3 -0.08 -0.03 0.04 -0.04 1.99 1.88 3fk3A1 GLU 38 HG2 0.35 0.03 -0.31 -0.04 2.34 2.38 3fk3A1 GLU 38 HG3 -0.09 -0.02 -0.07 -0.04 2.34 2.12 3fk3A1 HIS 39 H 0.21 0.23 -0.52 -0.55 8.41 7.79 3fk3A1 HIS 39 HA 0.37 -0.15 0.20 -0.75 4.63 4.30 3fk3A1 HIS 39 HB2 0.13 0.34 0.02 -0.04 3.26 3.72 3fk3A1 HIS 39 HB3 0.19 -0.01 -0.11 -0.04 3.20 3.23 3fk3A1 HIS 39 HD2 0.52 -0.06 -0.25 -0.04 6.97 7.14 3fk3A1 HIS 39 HE1 0.01 0.06 -0.00 -0.04 7.75 7.77 3fk3A1 THR 40 H 0.36 0.23 0.21 -0.55 8.28 8.53 3fk3A1 THR 40 HA 0.15 0.26 0.82 -0.75 4.39 4.87 3fk3A1 THR 40 HB 0.22 -0.05 0.09 -0.04 4.32 4.54 3fk3A1 THR 40 HG23 0.20 0.05 -0.05 -0.04 1.22 1.39 3fk3A1 HIS 41 H 0.32 0.50 0.39 -0.55 8.41 9.08 3fk3A1 HIS 41 HA 0.11 0.25 1.16 -0.75 4.63 5.39 3fk3A1 HIS 41 HB2 0.16 -0.05 -0.06 -0.04 3.26 3.28 3fk3A1 HIS 41 HB3 0.15 0.06 -0.11 -0.04 3.20 3.27 3fk3A1 HIS 41 HD2 0.03 -0.02 -0.31 -0.04 6.97 6.62 3fk3A1 HIS 41 HE1 0.23 -0.03 -0.10 -0.04 7.75 7.80 3fk3A1 LEU 42 H 0.12 0.85 0.48 -0.55 8.37 9.28 3fk3A1 LEU 42 HA -0.02 0.20 1.00 -0.75 4.35 4.77 3fk3A1 LEU 42 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 3fk3A1 LEU 42 HB3 0.04 -0.06 0.16 -0.04 1.64 1.73 3fk3A1 LEU 42 HG -0.04 -0.03 -0.05 -0.04 1.64 1.49 3fk3A1 LEU 42 HD13 -0.07 0.03 -0.04 -0.04 0.93 0.81 3fk3A1 LEU 42 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 3fk3A1 TRP 43 H -0.33 0.73 0.40 -0.55 7.97 8.23 3fk3A1 TRP 43 HA 0.01 0.17 0.83 -0.75 4.62 4.88 3fk3A1 TRP 43 HB2 -0.05 0.05 0.07 -0.04 3.23 3.27 3fk3A1 TRP 43 HB3 -0.02 0.01 -0.11 -0.04 3.23 3.07 3fk3A1 TRP 43 HD1 -0.00 -0.02 -0.44 -0.04 7.22 6.72 3fk3A1 TRP 43 HE1 0.06 -0.02 -0.51 -0.04 10.20 9.69 3fk3A1 TRP 43 HE3 -0.11 0.02 -0.45 -0.04 7.59 7.01 3fk3A1 TRP 43 HZ2 -0.14 0.01 -0.10 -0.04 7.44 7.16 3fk3A1 TRP 43 HZ3 -0.21 -0.02 -0.10 -0.04 7.13 6.76 3fk3A1 TRP 43 HH2 -0.17 0.00 -0.10 -0.04 7.19 6.88 3fk3A1 THR 44 H 0.30 0.60 0.33 -0.55 8.28 8.97 3fk3A1 THR 44 HA 0.08 0.35 1.16 -0.75 4.39 5.22 3fk3A1 THR 44 HB 0.14 -0.11 0.11 -0.04 4.32 4.43 3fk3A1 THR 44 HG23 0.06 0.01 -0.23 -0.04 1.22 1.02 3fk3A1 ILE 45 H 0.13 0.46 0.33 -0.55 8.25 8.62 3fk3A1 ILE 45 HA -0.05 0.26 1.06 -0.75 4.18 4.70 3fk3A1 ILE 45 HB -0.01 -0.03 0.05 -0.04 1.89 1.85 3fk3A1 ILE 45 HG12 -0.23 -0.06 -0.08 -0.04 1.49 1.08 3fk3A1 ILE 45 HG13 -0.26 0.07 -0.02 -0.04 1.21 0.96 3fk3A1 ILE 45 HG23 -0.66 0.01 0.03 -0.04 0.93 0.26 3fk3A1 ILE 45 HD13 -0.14 0.01 -0.07 -0.04 0.88 0.65 3fk3A1 PHE 46 H -0.33 0.57 0.40 -0.55 8.34 8.43 3fk3A1 PHE 46 HA 0.14 0.27 0.97 -0.75 4.62 5.24 3fk3A1 PHE 46 HB2 0.10 0.02 -0.07 -0.04 3.15 3.17 3fk3A1 PHE 46 HB3 0.03 -0.00 -0.31 -0.04 3.06 2.73 3fk3A1 PHE 46 HD2 0.06 0.04 -0.35 -0.04 7.28 6.98 3fk3A1 PHE 46 HE2 0.01 -0.04 -0.38 -0.04 7.38 6.93 3fk3A1 PHE 46 HZ -0.02 -0.02 -0.31 -0.04 7.32 6.92 3fk3A1 VAL 47 H 0.48 0.75 0.32 -0.55 8.24 9.25 3fk3A1 VAL 47 HA 0.31 0.18 0.79 -0.75 4.13 4.66 3fk3A1 VAL 47 HB 0.22 -0.01 0.15 -0.04 2.12 2.44 3fk3A1 VAL 47 HG13 0.15 -0.01 -0.12 -0.04 0.97 0.94 3fk3A1 VAL 47 HG23 0.21 -0.02 -0.13 -0.04 0.95 0.97 3fk3A1 ARG 48 H 0.34 0.93 0.36 -0.55 8.46 9.54 3fk3A1 ARG 48 HA 0.25 0.09 0.74 -0.75 4.34 4.66 3fk3A1 ARG 48 HB2 0.12 -0.03 0.14 -0.04 1.90 2.09 3fk3A1 ARG 48 HB3 0.22 0.00 -0.20 -0.04 1.80 1.77 3fk3A1 ARG 48 HG2 0.42 -0.01 -0.20 -0.04 1.67 1.85 3fk3A1 ARG 48 HG3 0.15 0.03 -0.28 -0.04 1.67 1.53 3fk3A1 ARG 48 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.11 3fk3A1 ARG 48 HD3 -0.17 -0.01 -0.12 -0.04 3.22 2.88 3fk3A1 GLY 49 H 0.15 0.19 0.10 -0.55 8.43 8.32 3fk3A1 GLY 49 HA2 0.20 0.20 0.80 -0.51 4.01 4.70 3fk3A1 GLY 49 HA3 0.18 0.19 0.25 -0.51 4.01 4.12 3fk3A1 PRO 50 HA -0.18 0.02 0.50 -0.51 4.44 4.27 3fk3A1 PRO 50 HB2 0.03 0.04 -0.04 -0.04 2.28 2.26 3fk3A1 PRO 50 HB3 -0.18 0.04 0.06 -0.04 2.02 1.89 3fk3A1 PRO 50 HG2 0.13 0.04 0.08 -0.04 2.03 2.23 3fk3A1 PRO 50 HG3 0.26 0.06 0.04 -0.04 2.03 2.35 3fk3A1 PRO 50 HD2 0.19 0.18 0.20 -0.04 3.68 4.21 3fk3A1 PRO 50 HD3 0.20 0.15 -0.03 -0.04 3.65 3.93 3fk3A1 GLN 51 H -0.08 0.14 0.15 -0.55 8.47 8.13 3fk3A1 GLN 51 HA -0.03 0.03 0.30 -0.75 4.36 3.90 3fk3A1 GLN 51 HB2 0.02 0.18 -0.10 -0.04 2.15 2.20 3fk3A1 GLN 51 HB3 0.00 0.01 0.19 -0.04 2.02 2.18 3fk3A1 GLN 51 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 3fk3A1 GLN 51 HG3 -0.01 0.00 0.03 -0.04 2.39 2.38 3fk3A1 GLN 51 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 3fk3A1 GLN 51 HE22 -0.02 0.02 0.00 -0.04 7.69 7.66 3fk3A1 ASN 52 H -0.02 0.19 -0.33 -0.55 8.53 7.82 3fk3A1 ASN 52 HA 0.03 0.08 0.21 -0.75 4.76 4.32 3fk3A1 ASN 52 HB2 -0.03 -0.08 -0.14 -0.04 2.88 2.59 3fk3A1 ASN 52 HB3 -0.01 0.09 0.07 -0.04 2.79 2.90 3fk3A1 ASN 52 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 3fk3A1 ASN 52 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 3fk3A1 GLU 53 H 0.05 0.39 -0.63 -0.55 8.60 7.87 3fk3A1 GLU 53 HA 0.06 0.02 0.43 -0.75 4.29 4.05 3fk3A1 GLU 53 HB2 0.09 -0.04 0.09 -0.04 2.09 2.19 3fk3A1 GLU 53 HB3 0.06 0.04 0.06 -0.04 1.99 2.11 3fk3A1 GLU 53 HG2 0.12 0.12 -0.03 -0.04 2.34 2.50 3fk3A1 GLU 53 HG3 0.19 0.02 -0.24 -0.04 2.34 2.26 3fk3A1 ASP 54 H 0.09 0.09 0.16 -0.55 8.40 8.20 3fk3A1 ASP 54 HA 0.13 0.02 0.47 -0.75 4.63 4.50 3fk3A1 ASP 54 HB2 0.09 0.05 0.15 -0.04 2.71 2.97 3fk3A1 ASP 54 HB3 0.13 0.08 0.15 -0.04 2.70 3.02 3fk3A1 ILE 55 H 0.20 0.09 0.23 -0.55 8.25 8.23 3fk3A1 ILE 55 HA 0.28 0.27 0.80 -0.75 4.18 4.77 3fk3A1 ILE 55 HB -0.27 -0.02 0.09 -0.04 1.89 1.65 3fk3A1 ILE 55 HG12 0.23 -0.01 0.00 -0.04 1.49 1.67 3fk3A1 ILE 55 HG13 0.31 0.01 -0.11 -0.04 1.21 1.37 3fk3A1 ILE 55 HG23 0.31 0.07 -0.20 -0.04 0.93 1.06 3fk3A1 ILE 55 HD13 0.15 0.03 -0.21 -0.04 0.88 0.82 3fk3A1 SER 56 H 0.21 0.06 0.13 -0.55 8.46 8.31 3fk3A1 SER 56 HA 0.13 0.41 0.54 -0.75 4.49 4.82 3fk3A1 SER 56 HB2 0.20 0.14 0.16 -0.04 3.95 4.40 3fk3A1 SER 56 HB3 0.20 -0.06 0.15 -0.04 3.93 4.18 3fk3A1 TYR 57 H 0.36 0.05 -0.43 -0.55 8.29 7.71 3fk3A1 TYR 57 HA 0.12 0.09 0.46 -0.75 4.56 4.47 3fk3A1 TYR 57 HB2 0.11 0.04 0.01 -0.04 3.06 3.19 3fk3A1 TYR 57 HB3 0.11 -0.02 -0.01 -0.04 2.98 3.01 3fk3A1 TYR 57 HD2 0.14 -0.07 -0.29 -0.04 7.15 6.90 3fk3A1 TYR 57 HE2 0.11 0.15 -0.01 -0.04 6.85 7.06 3fk3A1 PHE 58 H -0.45 0.18 -0.30 -0.55 8.34 7.22 3fk3A1 PHE 58 HA 0.10 0.15 0.82 -0.75 4.62 4.93 3fk3A1 PHE 58 HB2 0.12 -0.06 0.07 -0.04 3.15 3.24 3fk3A1 PHE 58 HB3 -0.40 0.07 -0.18 -0.04 3.06 2.50 3fk3A1 PHE 58 HD2 -0.72 -0.07 -0.11 -0.04 7.28 6.35 3fk3A1 PHE 58 HE2 0.21 -0.00 -0.03 -0.04 7.38 7.52 3fk3A1 PHE 58 HZ 0.15 0.05 -0.07 -0.04 7.32 7.41 3fk3A1 ILE 59 H -0.40 0.32 0.06 -0.55 8.25 7.68 3fk3A1 ILE 59 HA -0.14 0.08 0.97 -0.75 4.18 4.34 3fk3A1 ILE 59 HB -0.53 0.08 0.01 -0.04 1.89 1.41 3fk3A1 ILE 59 HG12 -0.32 -0.01 -0.17 -0.04 1.49 0.95 3fk3A1 ILE 59 HG13 -0.90 -0.06 -0.33 -0.04 1.21 -0.13 3fk3A1 ILE 59 HG23 -0.69 0.00 -0.29 -0.04 0.93 -0.09 3fk3A1 ILE 59 HD13 -0.26 -0.01 -0.12 -0.04 0.88 0.46 3fk3A1 LYS 60 H -0.08 0.36 0.15 -0.55 8.42 8.30 3fk3A1 LYS 60 HA 0.03 0.09 0.41 -0.75 4.32 4.10 3fk3A1 LYS 60 HB2 0.02 -0.15 -0.22 -0.04 1.87 1.48 3fk3A1 LYS 60 HB3 -0.01 0.06 -0.14 -0.04 1.79 1.65 3fk3A1 LYS 60 HG2 -0.00 -0.07 -0.06 -0.04 1.46 1.29 3fk3A1 LYS 60 HG3 -0.02 0.04 -0.17 -0.04 1.46 1.28 3fk3A1 LYS 60 HD2 0.04 0.11 0.09 -0.04 1.69 1.88 3fk3A1 LYS 60 HD3 0.03 -0.13 0.02 -0.04 1.68 1.56 3fk3A1 LYS 60 HE2 0.01 -0.07 0.01 -0.04 2.99 2.91 3fk3A1 LYS 60 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 3fk3A1 LYS 61 H -0.18 0.40 0.16 -0.55 8.42 8.25 3fk3A1 LYS 61 HA -0.06 0.19 0.45 -0.75 4.32 4.15 3fk3A1 LYS 61 HB2 -0.10 0.09 -0.07 -0.04 1.87 1.76 3fk3A1 LYS 61 HB3 -0.07 0.11 -0.13 -0.04 1.79 1.66 3fk3A1 LYS 61 HG2 -0.27 -0.07 -0.14 -0.04 1.46 0.95 3fk3A1 LYS 61 HG3 -0.40 -0.05 -0.29 -0.04 1.46 0.68 3fk3A1 LYS 61 HD2 -0.33 -0.01 -0.21 -0.04 1.69 1.10 3fk3A1 LYS 61 HD3 -0.24 0.03 -0.14 -0.04 1.68 1.28 3fk3A1 LYS 61 HE2 -0.80 -0.02 -0.11 -0.04 2.99 2.02 3fk3A1 LYS 61 HE3 -1.54 -0.03 -0.15 -0.04 2.99 1.23 3fk3A1 VAL 62 H -0.12 0.66 0.28 -0.55 8.24 8.52 3fk3A1 VAL 62 HA -0.31 0.27 1.03 -0.75 4.13 4.38 3fk3A1 VAL 62 HB -0.21 -0.02 0.09 -0.04 2.12 1.94 3fk3A1 VAL 62 HG13 -0.74 0.00 -0.20 -0.04 0.97 0.00 3fk3A1 VAL 62 HG23 -0.70 -0.01 -0.16 -0.04 0.95 0.05 3fk3A1 VAL 63 H -0.28 0.72 0.32 -0.55 8.24 8.45 3fk3A1 VAL 63 HA -0.18 0.27 1.09 -0.75 4.13 4.56 3fk3A1 VAL 63 HB -0.01 -0.06 0.09 -0.04 2.12 2.10 3fk3A1 VAL 63 HG13 -0.03 -0.00 -0.39 -0.04 0.97 0.50 3fk3A1 VAL 63 HG23 -0.14 -0.02 -0.20 -0.04 0.95 0.54 3fk3A1 PHE 64 H 0.03 0.71 0.27 -0.55 8.34 8.79 3fk3A1 PHE 64 HA -0.07 0.16 0.95 -0.75 4.62 4.90 3fk3A1 PHE 64 HB2 0.04 0.02 0.14 -0.04 3.15 3.32 3fk3A1 PHE 64 HB3 0.03 -0.02 -0.07 -0.04 3.06 2.97 3fk3A1 PHE 64 HD2 -0.01 0.04 -0.13 -0.04 7.28 7.13 3fk3A1 PHE 64 HE2 0.03 0.01 -0.33 -0.04 7.38 7.04 3fk3A1 PHE 64 HZ 0.11 0.16 -0.28 -0.04 7.32 7.27 3fk3A1 LYS 65 H 0.03 0.64 0.23 -0.55 8.42 8.77 3fk3A1 LYS 65 HA 0.07 0.19 0.91 -0.75 4.32 4.74 3fk3A1 LYS 65 HB2 -0.01 0.01 0.08 -0.04 1.87 1.90 3fk3A1 LYS 65 HB3 0.02 -0.18 0.27 -0.04 1.79 1.85 3fk3A1 LYS 65 HG2 0.04 0.05 -0.12 -0.04 1.46 1.39 3fk3A1 LYS 65 HG3 0.03 0.02 -0.05 -0.04 1.46 1.42 3fk3A1 LYS 65 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 3fk3A1 LYS 65 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 3fk3A1 LYS 65 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 3fk3A1 LYS 65 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 3fk3A1 LEU 66 H 0.10 0.85 0.35 -0.55 8.37 9.12 3fk3A1 LEU 66 HA 0.31 0.09 0.67 -0.75 4.35 4.67 3fk3A1 LEU 66 HB2 0.06 0.07 0.08 -0.04 1.64 1.80 3fk3A1 LEU 66 HB3 -0.04 -0.12 0.14 -0.04 1.64 1.58 3fk3A1 LEU 66 HG 0.12 0.21 0.03 -0.04 1.64 1.96 3fk3A1 LEU 66 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.76 3fk3A1 LEU 66 HD23 0.26 -0.03 -0.20 -0.04 0.89 0.89 3fk3A1 HIS 67 H -0.28 0.10 0.15 -0.55 8.41 7.84 3fk3A1 HIS 67 HA -0.09 0.06 0.52 -0.75 4.63 4.37 3fk3A1 HIS 67 HB2 -1.34 0.08 0.14 -0.04 3.26 2.10 3fk3A1 HIS 67 HB3 -0.46 -0.03 0.07 -0.04 3.20 2.74 3fk3A1 HIS 67 HD2 -0.09 0.02 0.06 -0.04 6.97 6.92 3fk3A1 HIS 67 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.71 3fk3A1 ASP 68 H -0.50 0.12 0.18 -0.55 8.40 7.65 3fk3A1 ASP 68 HA -0.00 0.19 0.28 -0.75 4.63 4.34 3fk3A1 ASP 68 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 3fk3A1 ASP 68 HB3 -0.13 0.00 0.14 -0.04 2.70 2.67 3fk3A1 THR 69 H 0.25 -0.05 -0.58 -0.55 8.28 7.35 3fk3A1 THR 69 HA 0.06 0.11 0.57 -0.75 4.39 4.38 3fk3A1 THR 69 HB 0.02 0.02 0.06 -0.04 4.32 4.38 3fk3A1 THR 69 HG23 0.19 -0.02 -0.03 -0.04 1.22 1.33 3fk3A1 TYR 70 H 0.24 0.48 -0.19 -0.55 8.29 8.27 3fk3A1 TYR 70 HA 0.08 0.12 0.74 -0.75 4.56 4.75 3fk3A1 TYR 70 HB2 0.06 0.12 0.05 -0.04 3.06 3.24 3fk3A1 TYR 70 HB3 0.09 0.12 -0.11 -0.04 2.98 3.05 3fk3A1 TYR 70 HD2 -0.01 0.02 0.03 -0.04 7.15 7.15 3fk3A1 TYR 70 HE2 -0.06 0.00 0.05 -0.04 6.85 6.80 3fk3A1 PRO 71 HA 0.07 0.01 0.50 -0.51 4.44 4.50 3fk3A1 PRO 71 HB2 0.06 0.02 -0.03 -0.04 2.28 2.28 3fk3A1 PRO 71 HB3 0.05 -0.00 0.09 -0.04 2.02 2.12 3fk3A1 PRO 71 HG2 0.11 0.05 0.09 -0.04 2.03 2.24 3fk3A1 PRO 71 HG3 0.06 0.03 0.09 -0.04 2.03 2.16 3fk3A1 PRO 71 HD2 0.17 0.06 0.24 -0.04 3.68 4.11 3fk3A1 PRO 71 HD3 0.04 0.18 0.19 -0.04 3.65 4.02 3fk3A1 ASN 72 H 0.05 0.06 0.14 -0.55 8.53 8.24 3fk3A1 ASN 72 HA 0.04 -0.03 0.35 -0.75 4.76 4.37 3fk3A1 ASN 72 HB2 0.05 0.14 0.09 -0.04 2.88 3.12 3fk3A1 ASN 72 HB3 0.04 0.01 0.14 -0.04 2.79 2.93 3fk3A1 ASN 72 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 3fk3A1 ASN 72 HD22 0.04 0.08 -0.15 -0.04 7.74 7.67 3fk3A1 PRO 73 HA 0.12 0.11 -0.01 -0.51 4.44 4.14 3fk3A1 PRO 73 HB2 0.06 0.07 -0.11 -0.04 2.28 2.26 3fk3A1 PRO 73 HB3 0.11 0.20 -0.11 -0.04 2.02 2.17 3fk3A1 PRO 73 HG2 0.04 -0.05 -0.04 -0.04 2.03 1.94 3fk3A1 PRO 73 HG3 0.04 0.02 0.02 -0.04 2.03 2.06 3fk3A1 PRO 73 HD2 0.04 -0.01 0.12 -0.04 3.68 3.79 3fk3A1 PRO 73 HD3 0.06 0.21 0.12 -0.04 3.65 4.00 3fk3A1 VAL 74 H 0.05 0.06 -0.50 -0.55 8.24 7.29 3fk3A1 VAL 74 HA 0.05 0.13 0.81 -0.75 4.13 4.36 3fk3A1 VAL 74 HB 0.02 -0.02 0.10 -0.04 2.12 2.17 3fk3A1 VAL 74 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3fk3A1 VAL 74 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 3fk3A1 ARG 75 H 0.09 0.68 0.19 -0.55 8.46 8.87 3fk3A1 ARG 75 HA 0.06 0.12 0.77 -0.75 4.34 4.53 3fk3A1 ARG 75 HB2 0.20 -0.05 0.22 -0.04 1.90 2.24 3fk3A1 ARG 75 HB3 0.12 -0.00 0.01 -0.04 1.80 1.89 3fk3A1 ARG 75 HG2 0.09 0.03 -0.18 -0.04 1.67 1.57 3fk3A1 ARG 75 HG3 0.09 -0.06 -0.01 -0.04 1.67 1.64 3fk3A1 ARG 75 HD2 0.06 -0.08 -0.01 -0.04 3.22 3.15 3fk3A1 ARG 75 HD3 0.06 0.03 -0.07 -0.04 3.22 3.20 3fk3A1 SER 76 H 0.02 0.22 0.18 -0.55 8.46 8.34 3fk3A1 SER 76 HA -0.04 0.09 0.71 -0.75 4.49 4.50 3fk3A1 SER 76 HB2 -0.05 -0.00 -0.03 -0.04 3.95 3.82 3fk3A1 SER 76 HB3 -0.03 -0.00 0.14 -0.04 3.93 3.99 3fk3A1 ILE 77 H 0.00 0.77 0.37 -0.55 8.25 8.85 3fk3A1 ILE 77 HA 0.08 0.11 0.98 -0.75 4.18 4.60 3fk3A1 ILE 77 HB 0.29 -0.07 0.26 -0.04 1.89 2.34 3fk3A1 ILE 77 HG12 0.26 0.04 -0.06 -0.04 1.49 1.70 3fk3A1 ILE 77 HG13 0.49 -0.02 -0.11 -0.04 1.21 1.53 3fk3A1 ILE 77 HG23 0.14 0.00 0.13 -0.04 0.93 1.15 3fk3A1 ILE 77 HD13 0.15 0.03 -0.16 -0.04 0.88 0.86 3fk3A1 GLU 78 H 0.05 0.19 0.17 -0.55 8.60 8.46 3fk3A1 GLU 78 HA 0.09 0.13 0.55 -0.75 4.29 4.31 3fk3A1 GLU 78 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 3fk3A1 GLU 78 HB3 -0.00 0.01 0.11 -0.04 1.99 2.07 3fk3A1 GLU 78 HG2 -0.04 -0.05 -0.36 -0.04 2.34 1.84 3fk3A1 GLU 78 HG3 -0.01 0.11 -0.11 -0.04 2.34 2.29 3fk3A1 ALA 79 H 0.03 0.20 -0.04 -0.55 8.40 8.04 3fk3A1 ALA 79 HA -0.02 0.17 0.57 -0.75 4.34 4.30 3fk3A1 ALA 79 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 3fk3A1 PRO 80 HA -1.04 -0.05 0.28 -0.51 4.44 3.12 3fk3A1 PRO 80 HB2 -0.23 0.06 0.01 -0.04 2.28 2.08 3fk3A1 PRO 80 HB3 -0.51 -0.05 0.12 -0.04 2.02 1.54 3fk3A1 PRO 80 HG2 -0.14 0.06 0.09 -0.04 2.03 2.00 3fk3A1 PRO 80 HG3 -0.09 -0.05 0.11 -0.04 2.03 1.96 3fk3A1 PRO 80 HD2 -0.12 0.11 0.24 -0.04 3.68 3.87 3fk3A1 PRO 80 HD3 -0.19 0.18 0.13 -0.04 3.65 3.72 3fk3A1 PRO 81 HA -0.21 -0.03 0.41 -0.51 4.44 4.10 3fk3A1 PRO 81 HB2 -0.01 0.03 -0.08 -0.04 2.28 2.17 3fk3A1 PRO 81 HB3 -0.05 0.02 0.08 -0.04 2.02 2.02 3fk3A1 PRO 81 HG2 -0.04 0.04 0.12 -0.04 2.03 2.10 3fk3A1 PRO 81 HG3 -0.05 0.02 0.08 -0.04 2.03 2.03 3fk3A1 PRO 81 HD2 -0.09 0.14 0.36 -0.04 3.68 4.05 3fk3A1 PRO 81 HD3 -0.08 0.06 0.19 -0.04 3.65 3.77 3fk3A1 PHE 82 H 0.01 0.17 0.14 -0.55 8.34 8.10 3fk3A1 PHE 82 HA 0.14 0.20 0.74 -0.75 4.62 4.93 3fk3A1 PHE 82 HB2 0.13 0.19 0.30 -0.04 3.15 3.73 3fk3A1 PHE 82 HB3 0.08 -0.03 0.12 -0.04 3.06 3.19 3fk3A1 PHE 82 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 3fk3A1 PHE 82 HE2 -0.04 -0.02 -0.25 -0.04 7.38 7.03 3fk3A1 PHE 82 HZ -0.04 0.18 -0.17 -0.04 7.32 7.25 3fk3A1 GLU 83 H 0.20 0.57 0.15 -0.55 8.60 8.98 3fk3A1 GLU 83 HA 0.13 0.24 0.86 -0.75 4.29 4.76 3fk3A1 GLU 83 HB2 0.08 0.06 0.00 -0.04 2.09 2.19 3fk3A1 GLU 83 HB3 0.18 -0.07 -0.20 -0.04 1.99 1.86 3fk3A1 GLU 83 HG2 0.05 -0.03 -0.24 -0.04 2.34 2.08 3fk3A1 GLU 83 HG3 0.02 0.02 -0.21 -0.04 2.34 2.13 3fk3A1 LEU 84 H -0.19 0.55 0.35 -0.55 8.37 8.52 3fk3A1 LEU 84 HA -0.04 0.10 0.44 -0.75 4.35 4.10 3fk3A1 LEU 84 HB2 -0.06 0.04 0.14 -0.04 1.64 1.72 3fk3A1 LEU 84 HB3 0.03 0.07 0.02 -0.04 1.64 1.73 3fk3A1 LEU 84 HG -0.27 -0.08 0.04 -0.04 1.64 1.28 3fk3A1 LEU 84 HD13 -0.15 0.00 -0.28 -0.04 0.93 0.46 3fk3A1 LEU 84 HD23 0.15 0.01 -0.04 -0.04 0.89 0.96 3fk3A1 THR 85 H -0.12 0.20 0.19 -0.55 8.28 8.00 3fk3A1 THR 85 HA -0.26 0.33 1.20 -0.75 4.39 4.90 3fk3A1 THR 85 HB -0.12 -0.03 0.10 -0.04 4.32 4.23 3fk3A1 THR 85 HG23 -0.14 0.01 -0.07 -0.04 1.22 0.98 3fk3A1 GLU 86 H -0.80 0.73 0.45 -0.55 8.60 8.44 3fk3A1 GLU 86 HA -0.38 0.11 0.79 -0.75 4.29 4.05 3fk3A1 GLU 86 HB2 -0.81 0.01 -0.35 -0.04 2.09 0.89 3fk3A1 GLU 86 HB3 -2.55 -0.03 -0.09 -0.04 1.99 -0.72 3fk3A1 GLU 86 HG2 -0.20 -0.05 0.01 -0.04 2.34 2.05 3fk3A1 GLU 86 HG3 -0.02 0.23 0.18 -0.04 2.34 2.69 3fk3A1 THR 87 H -0.08 0.15 0.23 -0.55 8.28 8.02 3fk3A1 THR 87 HA -0.08 0.36 1.14 -0.75 4.39 5.05 3fk3A1 THR 87 HB 0.24 0.05 0.09 -0.04 4.32 4.66 3fk3A1 THR 87 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 3fk3A1 GLY 88 H 0.15 0.63 0.35 -0.55 8.43 9.01 3fk3A1 GLY 88 HA2 -1.02 0.05 0.45 -0.51 4.01 2.98 3fk3A1 GLY 88 HA3 0.29 0.08 0.32 -0.51 4.01 4.19 3fk3A1 TRP 89 H -0.35 0.08 0.18 -0.55 7.97 7.34 3fk3A1 TRP 89 HA 0.15 0.14 1.05 -0.75 4.62 5.20 3fk3A1 TRP 89 HB2 0.12 0.05 0.13 -0.04 3.23 3.49 3fk3A1 TRP 89 HB3 0.16 0.18 0.01 -0.04 3.23 3.54 3fk3A1 TRP 89 HD1 0.32 -0.03 -0.16 -0.04 7.22 7.31 3fk3A1 TRP 89 HE1 0.04 0.00 -0.04 -0.04 10.20 10.16 3fk3A1 TRP 89 HE3 0.07 0.02 -0.32 -0.04 7.59 7.32 3fk3A1 TRP 89 HZ2 -0.02 -0.01 -0.03 -0.04 7.44 7.33 3fk3A1 TRP 89 HZ3 0.03 -0.01 -0.04 -0.04 7.13 7.06 3fk3A1 TRP 89 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.11 3fk3A1 GLY 90 H -0.67 0.00 0.12 -0.55 8.43 7.34 3fk3A1 GLY 90 HA2 -0.16 0.19 0.84 -0.51 4.01 4.37 3fk3A1 GLY 90 HA3 -1.08 0.03 0.20 -0.51 4.01 2.64 3fk3A1 GLU 91 H -0.12 0.14 0.14 -0.55 8.60 8.21 3fk3A1 GLU 91 HA -0.37 0.13 0.66 -0.75 4.29 3.96 3fk3A1 GLU 91 HB2 -0.08 -0.06 0.15 -0.04 2.09 2.05 3fk3A1 GLU 91 HB3 -0.19 0.23 0.11 -0.04 1.99 2.09 3fk3A1 GLU 91 HG2 -0.31 -0.00 -0.05 -0.04 2.34 1.94 3fk3A1 GLU 91 HG3 -0.12 -0.02 0.03 -0.04 2.34 2.19 3fk3A1 PHE 92 H -0.62 0.28 0.25 -0.55 8.34 7.70 3fk3A1 PHE 92 HA -0.13 0.10 0.63 -0.75 4.62 4.47 3fk3A1 PHE 92 HB2 -0.02 -0.04 0.13 -0.04 3.15 3.17 3fk3A1 PHE 92 HB3 -0.27 0.05 -0.23 -0.04 3.06 2.57 3fk3A1 PHE 92 HD2 -0.19 0.29 -0.19 -0.04 7.28 7.15 3fk3A1 PHE 92 HE2 -0.09 0.04 0.01 -0.04 7.38 7.30 3fk3A1 PHE 92 HZ -0.28 0.07 -0.02 -0.04 7.32 7.04 3fk3A1 ASP 93 H 0.16 0.11 0.14 -0.55 8.40 8.26 3fk3A1 ASP 93 HA -0.07 0.11 0.57 -0.75 4.63 4.48 3fk3A1 ASP 93 HB2 0.11 -0.01 0.07 -0.04 2.71 2.83 3fk3A1 ASP 93 HB3 0.12 0.03 -0.10 -0.04 2.70 2.71 3fk3A1 ILE 94 H -0.01 0.52 0.33 -0.55 8.25 8.54 3fk3A1 ILE 94 HA 0.13 0.39 0.89 -0.75 4.18 4.83 3fk3A1 ILE 94 HB -0.03 -0.00 0.14 -0.04 1.89 1.97 3fk3A1 ILE 94 HG12 0.08 0.04 -0.07 -0.04 1.49 1.50 3fk3A1 ILE 94 HG13 -0.37 -0.02 -0.34 -0.04 1.21 0.43 3fk3A1 ILE 94 HG23 0.11 0.00 -0.29 -0.04 0.93 0.72 3fk3A1 ILE 94 HD13 -0.48 -0.01 -0.08 -0.04 0.88 0.27 3fk3A1 ASN 95 H 0.05 0.42 0.17 -0.55 8.53 8.62 3fk3A1 ASN 95 HA -0.47 0.21 0.98 -0.75 4.76 4.73 3fk3A1 ASN 95 HB2 0.03 -0.04 0.06 -0.04 2.88 2.89 3fk3A1 ASN 95 HB3 -0.06 -0.02 0.20 -0.04 2.79 2.87 3fk3A1 ASN 95 HD21 -0.57 -0.09 -0.08 -0.04 7.03 6.25 3fk3A1 ASN 95 HD22 -1.58 0.09 0.01 -0.04 7.74 6.21 3fk3A1 ILE 96 H -0.59 0.49 0.20 -0.55 8.25 7.80 3fk3A1 ILE 96 HA -0.39 0.21 0.89 -0.75 4.18 4.14 3fk3A1 ILE 96 HB -1.70 -0.07 -0.01 -0.04 1.89 0.06 3fk3A1 ILE 96 HG12 0.10 0.02 -0.16 -0.04 1.49 1.41 3fk3A1 ILE 96 HG13 -0.23 0.00 -0.21 -0.04 1.21 0.74 3fk3A1 ILE 96 HG23 -0.58 0.00 -0.24 -0.04 0.93 0.08 3fk3A1 ILE 96 HD13 -0.08 0.00 -0.12 -0.04 0.88 0.64 3fk3A1 LYS 97 H -0.40 0.83 0.35 -0.55 8.42 8.65 3fk3A1 LYS 97 HA -0.35 0.23 0.92 -0.75 4.32 4.37 3fk3A1 LYS 97 HB2 -0.11 0.03 0.19 -0.04 1.87 1.94 3fk3A1 LYS 97 HB3 -0.15 -0.04 -0.08 -0.04 1.79 1.49 3fk3A1 LYS 97 HG2 -0.22 -0.02 -0.11 -0.04 1.46 1.07 3fk3A1 LYS 97 HG3 -0.24 -0.00 -0.27 -0.04 1.46 0.91 3fk3A1 LYS 97 HD2 -0.08 0.04 -0.11 -0.04 1.69 1.50 3fk3A1 LYS 97 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.55 3fk3A1 LYS 97 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.85 3fk3A1 LYS 97 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 3fk3A1 VAL 98 H -0.30 0.77 0.27 -0.55 8.24 8.42 3fk3A1 VAL 98 HA -0.32 0.20 1.05 -0.75 4.13 4.30 3fk3A1 VAL 98 HB -0.25 0.01 0.18 -0.04 2.12 2.01 3fk3A1 VAL 98 HG13 -0.72 -0.01 -0.20 -0.04 0.97 -0.00 3fk3A1 VAL 98 HG23 -0.06 0.00 -0.15 -0.04 0.95 0.70 3fk3A1 TYR 99 H -0.12 0.76 0.29 -0.55 8.29 8.68 3fk3A1 TYR 99 HA -0.29 0.10 0.91 -0.75 4.56 4.52 3fk3A1 TYR 99 HB2 -0.21 -0.02 0.16 -0.04 3.06 2.95 3fk3A1 TYR 99 HB3 -0.14 0.07 -0.02 -0.04 2.98 2.85 3fk3A1 TYR 99 HD2 -0.17 0.09 -0.16 -0.04 7.15 6.87 3fk3A1 TYR 99 HE2 -0.12 -0.01 -0.11 -0.04 6.85 6.56 3fk3A1 PHE 100 H -0.14 0.20 0.12 -0.55 8.34 7.96 3fk3A1 PHE 100 HA -0.03 0.15 0.81 -0.75 4.62 4.80 3fk3A1 PHE 100 HB2 -0.10 -0.04 0.08 -0.04 3.15 3.04 3fk3A1 PHE 100 HB3 -0.09 0.08 0.19 -0.04 3.06 3.20 3fk3A1 PHE 100 HD2 0.17 0.14 -0.01 -0.04 7.28 7.54 3fk3A1 PHE 100 HE2 0.25 0.00 -0.05 -0.04 7.38 7.54 3fk3A1 PHE 100 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.21 3fk3A1 VAL 101 H 0.16 0.49 0.05 -0.55 8.24 8.40 3fk3A1 VAL 101 HA 0.05 0.07 0.38 -0.75 4.13 3.87 3fk3A1 VAL 101 HB 0.14 0.00 0.05 -0.04 2.12 2.27 3fk3A1 VAL 101 HG13 0.08 -0.04 -0.00 -0.04 0.97 0.97 3fk3A1 VAL 101 HG23 0.09 0.05 -0.42 -0.04 0.95 0.64 3fk3A1 GLU 102 H 0.03 0.17 0.15 -0.55 8.60 8.40 3fk3A1 GLU 102 HA -0.00 0.13 0.22 -0.75 4.29 3.88 3fk3A1 GLU 102 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 3fk3A1 GLU 102 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 3fk3A1 GLU 102 HG2 0.03 -0.00 0.10 -0.04 2.34 2.42 3fk3A1 GLU 102 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.27 3fk3A1 GLU 103 H 0.02 0.09 -0.32 -0.55 8.60 7.84 3fk3A1 GLU 103 HA 0.01 0.07 0.38 -0.75 4.29 3.99 3fk3A1 GLU 103 HB2 0.12 0.05 -0.04 -0.04 2.09 2.18 3fk3A1 GLU 103 HB3 0.12 -0.07 -0.17 -0.04 1.99 1.83 3fk3A1 GLU 103 HG2 0.08 0.04 -0.07 -0.04 2.34 2.35 3fk3A1 GLU 103 HG3 0.05 -0.01 -0.02 -0.04 2.34 2.32 3fk3A1 ALA 104 H -0.28 0.48 -0.27 -0.55 8.40 7.79 3fk3A1 ALA 104 HA -0.87 -0.05 0.33 -0.75 4.34 3.00 3fk3A1 ALA 104 HB3 -1.10 0.02 0.03 -0.04 1.41 0.32 3fk3A1 ASN 105 H -0.12 0.30 -0.39 -0.55 8.53 7.78 3fk3A1 ASN 105 HA -0.04 0.03 0.26 -0.75 4.76 4.25 3fk3A1 ASN 105 HB2 -0.04 0.08 -0.19 -0.04 2.88 2.68 3fk3A1 ASN 105 HB3 -0.02 -0.04 0.30 -0.04 2.79 2.99 3fk3A1 ASN 105 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 3fk3A1 ASN 105 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 3fk3A1 GLU 106 H -0.04 0.09 -0.15 -0.55 8.60 7.95 3fk3A1 GLU 106 HA 0.00 0.16 0.84 -0.75 4.29 4.54 3fk3A1 GLU 106 HB2 0.11 -0.10 -0.00 -0.04 2.09 2.06 3fk3A1 GLU 106 HB3 0.19 0.19 0.01 -0.04 1.99 2.33 3fk3A1 GLU 106 HG2 -0.19 0.12 -0.33 -0.04 2.34 1.90 3fk3A1 GLU 106 HG3 -0.20 -0.04 -0.06 -0.04 2.34 2.00 3fk3A1 LYS 107 H 0.03 0.11 0.13 -0.55 8.42 8.12 3fk3A1 LYS 107 HA -0.02 0.04 0.56 -0.75 4.32 4.15 3fk3A1 LYS 107 HB2 0.00 -0.01 0.15 -0.04 1.87 1.97 3fk3A1 LYS 107 HB3 0.00 0.07 -0.03 -0.04 1.79 1.80 3fk3A1 LYS 107 HG2 -0.05 0.02 0.12 -0.04 1.46 1.51 3fk3A1 LYS 107 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.47 3fk3A1 LYS 107 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 3fk3A1 LYS 107 HD3 -0.01 0.03 0.04 -0.04 1.68 1.69 3fk3A1 LYS 107 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 3fk3A1 LYS 107 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 3fk3A1 VAL 108 H -0.14 0.05 0.11 -0.55 8.24 7.72 3fk3A1 VAL 108 HA -0.38 0.16 0.60 -0.75 4.13 3.76 3fk3A1 VAL 108 HB -0.30 -0.05 0.01 -0.04 2.12 1.74 3fk3A1 VAL 108 HG13 -0.78 0.02 -0.28 -0.04 0.97 -0.11 3fk3A1 VAL 108 HG23 -0.58 -0.01 0.00 -0.04 0.95 0.33 3fk3A1 LEU 109 H -0.29 0.56 0.30 -0.55 8.37 8.40 3fk3A1 LEU 109 HA -0.01 0.10 0.86 -0.75 4.35 4.55 3fk3A1 LEU 109 HB2 0.24 0.04 0.10 -0.04 1.64 1.97 3fk3A1 LEU 109 HB3 -0.10 -0.03 0.22 -0.04 1.64 1.69 3fk3A1 LEU 109 HG 0.09 -0.01 -0.27 -0.04 1.64 1.41 3fk3A1 LEU 109 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 3fk3A1 LEU 109 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 3fk3A1 ASN 110 H -0.04 0.21 0.14 -0.55 8.53 8.29 3fk3A1 ASN 110 HA -0.24 0.26 0.94 -0.75 4.76 4.97 3fk3A1 ASN 110 HB2 -0.07 -0.02 0.13 -0.04 2.88 2.88 3fk3A1 ASN 110 HB3 -0.19 0.00 -0.05 -0.04 2.79 2.51 3fk3A1 ASN 110 HD21 -0.14 -0.04 -0.10 -0.04 7.03 6.72 3fk3A1 ASN 110 HD22 -0.10 0.08 -0.06 -0.04 7.74 7.62 3fk3A1 PHE 111 H -0.54 0.69 0.34 -0.55 8.34 8.28 3fk3A1 PHE 111 HA -0.17 0.10 0.37 -0.75 4.62 4.16 3fk3A1 PHE 111 HB2 -0.16 -0.11 0.23 -0.04 3.15 3.07 3fk3A1 PHE 111 HB3 -0.17 0.09 0.10 -0.04 3.06 3.04 3fk3A1 PHE 111 HD2 -0.37 -0.01 -0.29 -0.04 7.28 6.58 3fk3A1 PHE 111 HE2 -0.72 -0.01 -0.12 -0.04 7.38 6.49 3fk3A1 PHE 111 HZ -0.34 -0.00 -0.13 -0.04 7.32 6.81 3fk3A1 TYR 112 H 0.24 0.23 0.23 -0.55 8.29 8.44 3fk3A1 TYR 112 HA -0.07 0.34 1.16 -0.75 4.56 5.24 3fk3A1 TYR 112 HB2 0.01 -0.02 0.01 -0.04 3.06 3.02 3fk3A1 TYR 112 HB3 -0.02 -0.04 -0.02 -0.04 2.98 2.87 3fk3A1 TYR 112 HD2 -0.01 -0.01 -0.18 -0.04 7.15 6.91 3fk3A1 TYR 112 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 3fk3A1 HIS 113 H 0.14 0.48 0.28 -0.55 8.41 8.76 3fk3A1 HIS 113 HA 0.07 0.09 0.70 -0.75 4.63 4.74 3fk3A1 HIS 113 HB2 0.14 0.06 -0.15 -0.04 3.26 3.28 3fk3A1 HIS 113 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.18 3fk3A1 HIS 113 HD2 -0.16 -0.06 -0.31 -0.04 6.97 6.39 3fk3A1 HIS 113 HE1 0.17 0.03 0.06 -0.04 7.75 7.96 3fk3A1 ARG 114 H -0.27 0.16 0.06 -0.55 8.46 7.86 3fk3A1 ARG 114 HA -0.25 0.06 0.56 -0.75 4.34 3.96 3fk3A1 ARG 114 HB2 -0.14 -0.04 0.04 -0.04 1.90 1.73 3fk3A1 ARG 114 HB3 -0.22 0.01 0.06 -0.04 1.80 1.60 3fk3A1 ARG 114 HG2 -0.12 -0.01 -0.12 -0.04 1.67 1.38 3fk3A1 ARG 114 HG3 -0.21 0.18 -0.27 -0.04 1.67 1.33 3fk3A1 ARG 114 HD2 -0.12 -0.06 -0.22 -0.04 3.22 2.78 3fk3A1 ARG 114 HD3 -0.08 -0.02 -0.09 -0.04 3.22 2.99 3fk3A1 LEU 115 H -0.49 0.59 0.28 -0.55 8.37 8.21 3fk3A1 LEU 115 HA -0.35 0.04 0.51 -0.75 4.35 3.80 3fk3A1 LEU 115 HB2 -1.00 0.10 0.14 -0.04 1.64 0.83 3fk3A1 LEU 115 HB3 -0.93 -0.26 0.21 -0.04 1.64 0.63 3fk3A1 LEU 115 HG -0.77 0.06 -0.28 -0.04 1.64 0.60 3fk3A1 LEU 115 HD13 -0.92 -0.00 -0.11 -0.04 0.93 -0.14 3fk3A1 LEU 115 HD23 -2.05 0.01 -0.12 -0.04 0.89 -1.31 3fk3A1 ARG 116 H -0.19 0.20 0.11 -0.55 8.46 8.02 3fk3A1 ARG 116 HA -0.21 0.08 0.87 -0.75 4.34 4.32 3fk3A1 ARG 116 HB2 -0.08 -0.02 -0.01 -0.04 1.90 1.76 3fk3A1 ARG 116 HB3 -0.09 0.07 -0.16 -0.04 1.80 1.58 3fk3A1 ARG 116 HG2 -0.16 0.10 -0.21 -0.04 1.67 1.36 3fk3A1 ARG 116 HG3 -0.07 0.00 -0.06 -0.04 1.67 1.51 3fk3A1 ARG 116 HD2 -0.07 0.01 0.02 -0.04 3.22 3.14 3fk3A1 ARG 116 HD3 -0.12 0.04 -0.10 -0.04 3.22 2.99 3fk3A1 LEU 117 H -0.33 0.02 0.06 -0.55 8.37 7.57 3fk3A1 LEU 117 HA -0.24 0.23 0.74 -0.75 4.35 4.33 3fk3A1 LEU 117 HB2 -1.22 -0.01 -0.13 -0.04 1.64 0.23 3fk3A1 LEU 117 HB3 -1.18 0.04 -0.15 -0.04 1.64 0.30 3fk3A1 LEU 117 HG -0.45 -0.06 -0.47 -0.04 1.64 0.62 3fk3A1 LEU 117 HD13 -0.32 0.03 -0.54 -0.04 0.93 0.05 3fk3A1 LEU 117 HD23 -0.28 0.04 -0.40 -0.04 0.89 0.21 3fk3A1 HIS 118 H -0.25 -0.06 0.08 -0.55 8.41 7.64 3fk3A1 HIS 118 HA 0.03 0.25 0.63 -0.75 4.63 4.78 3fk3A1 HIS 118 HB2 -0.02 -0.02 0.02 -0.04 3.26 3.19 3fk3A1 HIS 118 HB3 0.02 0.07 0.02 -0.04 3.20 3.27 3fk3A1 HIS 118 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.86 3fk3A1 HIS 118 HE1 0.08 0.07 -0.07 -0.04 7.75 7.78 3fk3A1 PRO 119 HA 0.04 0.12 0.31 -0.51 4.44 4.40 3fk3A1 PRO 119 HB2 0.05 -0.01 0.07 -0.04 2.28 2.35 3fk3A1 PRO 119 HB3 0.04 0.06 0.14 -0.04 2.02 2.21 3fk3A1 PRO 119 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 3fk3A1 PRO 119 HG3 0.07 0.11 0.17 -0.04 2.03 2.34 3fk3A1 PRO 119 HD2 0.17 0.06 0.13 -0.04 3.68 4.00 3fk3A1 PRO 119 HD3 0.14 0.23 0.06 -0.04 3.65 4.04 3fk3A1 GLU 144 HA 0.05 0.08 0.42 -0.75 4.29 4.08 3fk3A1 GLU 144 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 3fk3A1 GLU 144 HB3 0.03 -0.04 -0.11 -0.04 1.99 1.84 3fk3A1 GLU 144 HG2 0.04 0.10 0.09 -0.04 2.34 2.54 3fk3A1 GLU 144 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 3fk3A1 VAL 145 H 0.06 0.60 0.31 -0.55 8.24 8.67 3fk3A1 VAL 145 HA 0.03 0.11 0.96 -0.75 4.13 4.48 3fk3A1 VAL 145 HB 0.04 0.06 -0.14 -0.04 2.12 2.03 3fk3A1 VAL 145 HG13 -0.01 -0.03 -0.48 -0.04 0.97 0.41 3fk3A1 VAL 145 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.93 3fk3A1 SER 146 H 0.01 0.23 0.16 -0.55 8.46 8.31 3fk3A1 SER 146 HA 0.05 0.28 0.94 -0.75 4.49 5.00 3fk3A1 SER 146 HB2 0.07 0.03 -0.00 -0.04 3.95 4.01 3fk3A1 SER 146 HB3 0.05 -0.00 -0.08 -0.04 3.93 3.86 3fk3A1 SER 147 H 0.05 0.60 0.28 -0.55 8.46 8.84 3fk3A1 SER 147 HA -0.08 0.13 0.81 -0.75 4.49 4.60 3fk3A1 SER 147 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 3fk3A1 SER 147 HB3 0.15 -0.04 0.28 -0.04 3.93 4.29 3fk3A1 VAL 148 H -0.22 0.25 0.08 -0.55 8.24 7.79 3fk3A1 VAL 148 HA -0.18 0.26 1.13 -0.75 4.13 4.59 3fk3A1 VAL 148 HB -0.03 -0.02 -0.03 -0.04 2.12 1.99 3fk3A1 VAL 148 HG13 0.09 0.01 -0.24 -0.04 0.97 0.79 3fk3A1 VAL 148 HG23 0.13 -0.02 -0.34 -0.04 0.95 0.68 3fk3A1 TYR 149 H -0.23 0.84 0.43 -0.55 8.29 8.77 3fk3A1 TYR 149 HA -0.09 0.14 1.01 -0.75 4.56 4.87 3fk3A1 TYR 149 HB2 -1.17 0.01 0.13 -0.04 3.06 1.99 3fk3A1 TYR 149 HB3 -0.26 -0.02 0.01 -0.04 2.98 2.67 3fk3A1 TYR 149 HD2 -0.13 0.06 -0.01 -0.04 7.15 7.03 3fk3A1 TYR 149 HE2 0.14 0.00 -0.04 -0.04 6.85 6.91 3fk3A1 PHE 150 H 0.16 0.19 0.12 -0.55 8.34 8.25 3fk3A1 PHE 150 HA 0.02 0.28 1.02 -0.75 4.62 5.18 3fk3A1 PHE 150 HB2 0.01 -0.02 -0.01 -0.04 3.15 3.09 3fk3A1 PHE 150 HB3 0.01 -0.02 0.22 -0.04 3.06 3.23 3fk3A1 PHE 150 HD2 0.05 0.11 -0.04 -0.04 7.28 7.36 3fk3A1 PHE 150 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.30 3fk3A1 PHE 150 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 3fk3A1 ASP 151 H 0.25 0.53 0.13 -0.55 8.40 8.77 3fk3A1 ASP 151 HA -0.03 0.19 0.90 -0.75 4.63 4.95 3fk3A1 ASP 151 HB2 0.22 0.06 0.02 -0.04 2.71 2.97 3fk3A1 ASP 151 HB3 0.05 -0.16 0.20 -0.04 2.70 2.74 3fk3A1 GLU 152 H -0.00 0.24 0.16 -0.55 8.60 8.45 3fk3A1 GLU 152 HA 0.02 0.20 0.80 -0.75 4.29 4.55 3fk3A1 GLU 152 HB2 -0.07 -0.00 -0.20 -0.04 2.09 1.78 3fk3A1 GLU 152 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 3fk3A1 GLU 152 HG2 -0.04 -0.01 -0.32 -0.04 2.34 1.92 3fk3A1 GLU 152 HG3 -0.03 0.03 -0.25 -0.04 2.34 2.05 3fk3A1 ILE 153 H 0.00 0.93 0.28 -0.55 8.25 8.91 3fk3A1 ILE 153 HA -0.18 0.12 0.93 -0.75 4.18 4.30 3fk3A1 ILE 153 HB -0.11 0.01 0.17 -0.04 1.89 1.92 3fk3A1 ILE 153 HG12 -0.09 -0.01 -0.06 -0.04 1.49 1.30 3fk3A1 ILE 153 HG13 0.05 -0.00 -0.07 -0.04 1.21 1.14 3fk3A1 ILE 153 HG23 -0.58 0.00 -0.16 -0.04 0.93 0.14 3fk3A1 ILE 153 HD13 0.35 0.00 -0.08 -0.04 0.88 1.12 3fk3A1 VAL 154 H -0.20 0.20 0.08 -0.55 8.24 7.77 3fk3A1 VAL 154 HA -0.12 0.19 0.84 -0.75 4.13 4.29 3fk3A1 VAL 154 HB -0.10 -0.02 0.10 -0.04 2.12 2.06 3fk3A1 VAL 154 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 3fk3A1 VAL 154 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.72 3fk3A1 PHE 155 H 0.07 0.95 0.35 -0.55 8.34 9.16 3fk3A1 PHE 155 HA -0.04 0.10 0.85 -0.75 4.62 4.77 3fk3A1 PHE 155 HB2 -0.03 -0.01 0.18 -0.04 3.15 3.25 3fk3A1 PHE 155 HB3 0.05 0.01 -0.04 -0.04 3.06 3.04 3fk3A1 PHE 155 HD2 -0.17 0.08 -0.06 -0.04 7.28 7.09 3fk3A1 PHE 155 HE2 -1.04 -0.00 -0.07 -0.04 7.38 6.23 3fk3A1 PHE 155 HZ 0.11 -0.01 -0.08 -0.04 7.32 7.30 3fk3A1 ASN 156 H 0.06 0.19 0.12 -0.55 8.53 8.35 3fk3A1 ASN 156 HA 0.05 0.15 0.79 -0.75 4.76 4.99 3fk3A1 ASN 156 HB2 0.01 -0.01 0.02 -0.04 2.88 2.87 3fk3A1 ASN 156 HB3 0.02 0.00 0.11 -0.04 2.79 2.88 3fk3A1 ASN 156 HD21 0.01 -0.05 -0.03 -0.04 7.03 6.91 3fk3A1 ASN 156 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 3fk3A1 GLU 157 H 0.04 0.57 0.27 -0.55 8.60 8.93 3fk3A1 GLU 157 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 3fk3A1 GLU 157 HB2 0.03 0.10 -0.11 -0.04 2.09 2.06 3fk3A1 GLU 157 HB3 0.02 -0.03 0.19 -0.04 1.99 2.13 3fk3A1 GLU 157 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 3fk3A1 GLU 157 HG3 0.01 -0.02 0.01 -0.04 2.34 2.31 3fk3A1 PRO 158 HA 0.15 0.13 0.47 -0.51 4.44 4.67 3fk3A1 PRO 158 HB2 0.16 0.03 -0.13 -0.04 2.28 2.30 3fk3A1 PRO 158 HB3 0.18 0.03 -0.07 -0.04 2.02 2.11 3fk3A1 PRO 158 HG2 0.16 -0.01 -0.09 -0.04 2.03 2.04 3fk3A1 PRO 158 HG3 0.14 0.04 -0.10 -0.04 2.03 2.07 3fk3A1 PRO 158 HD2 0.06 -0.00 -0.06 -0.04 3.68 3.64 3fk3A1 PRO 158 HD3 0.12 0.22 -0.33 -0.04 3.65 3.62 3fk3A1 ASN 159 H 0.13 0.18 0.17 -0.55 8.53 8.46 3fk3A1 ASN 159 HA 0.04 0.16 0.63 -0.75 4.76 4.83 3fk3A1 ASN 159 HB2 0.04 -0.11 0.17 -0.04 2.88 2.94 3fk3A1 ASN 159 HB3 0.04 0.15 0.15 -0.04 2.79 3.08 3fk3A1 ASN 159 HD21 0.01 0.53 0.09 -0.04 7.03 7.62 3fk3A1 ASN 159 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 3fk3A1 GLU 160 H 0.03 0.17 0.16 -0.55 8.60 8.41 3fk3A1 GLU 160 HA 0.03 0.13 0.29 -0.75 4.29 3.99 3fk3A1 GLU 160 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 3fk3A1 GLU 160 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 3fk3A1 GLU 160 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 3fk3A1 GLU 160 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 3fk3A1 GLU 161 H 0.08 0.08 -0.14 -0.55 8.60 8.07 3fk3A1 GLU 161 HA 0.08 0.11 0.41 -0.75 4.29 4.14 3fk3A1 GLU 161 HB2 0.08 0.04 0.06 -0.04 2.09 2.23 3fk3A1 GLU 161 HB3 0.08 0.04 -0.01 -0.04 1.99 2.05 3fk3A1 GLU 161 HG2 0.05 -0.06 0.05 -0.04 2.34 2.34 3fk3A1 GLU 161 HG3 0.04 0.04 0.02 -0.04 2.34 2.41 3fk3A1 PHE 162 H 0.21 0.13 -0.26 -0.55 8.34 7.87 3fk3A1 PHE 162 HA -0.02 0.05 0.42 -0.75 4.62 4.32 3fk3A1 PHE 162 HB2 -0.04 0.07 -0.28 -0.04 3.15 2.86 3fk3A1 PHE 162 HB3 -0.05 0.04 0.00 -0.04 3.06 3.02 3fk3A1 PHE 162 HD2 -0.14 -0.02 -0.02 -0.04 7.28 7.05 3fk3A1 PHE 162 HE2 -0.74 0.02 0.01 -0.04 7.38 6.63 3fk3A1 PHE 162 HZ -0.93 0.04 -0.01 -0.04 7.32 6.38 3fk3A1 PHE 163 H 0.18 0.46 -0.28 -0.55 8.34 8.14 3fk3A1 PHE 163 HA -0.28 0.02 0.38 -0.75 4.62 3.98 3fk3A1 PHE 163 HB2 -0.06 0.05 -0.10 -0.04 3.15 3.00 3fk3A1 PHE 163 HB3 -0.05 0.12 0.05 -0.04 3.06 3.15 3fk3A1 PHE 163 HD2 -0.07 0.01 -0.15 -0.04 7.28 7.03 3fk3A1 PHE 163 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 3fk3A1 PHE 163 HZ -0.04 -0.01 -0.04 -0.04 7.32 7.19 3fk3A1 LYS 164 H 0.11 0.31 -0.27 -0.55 8.42 8.01 3fk3A1 LYS 164 HA -0.04 0.04 0.37 -0.75 4.32 3.93 3fk3A1 LYS 164 HB2 0.08 -0.02 0.12 -0.04 1.87 2.01 3fk3A1 LYS 164 HB3 0.04 0.11 0.12 -0.04 1.79 2.02 3fk3A1 LYS 164 HG2 0.01 0.06 -0.14 -0.04 1.46 1.34 3fk3A1 LYS 164 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 3fk3A1 LYS 164 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 3fk3A1 LYS 164 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3fk3A1 LYS 164 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 3fk3A1 LYS 164 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 3fk3A1 ILE 165 H -0.03 0.20 -0.23 -0.55 8.25 7.65 3fk3A1 ILE 165 HA 0.04 0.01 0.43 -0.75 4.18 3.91 3fk3A1 ILE 165 HB 0.03 0.04 0.14 -0.04 1.89 2.06 3fk3A1 ILE 165 HG12 0.12 -0.01 0.04 -0.04 1.49 1.60 3fk3A1 ILE 165 HG13 0.08 0.02 0.06 -0.04 1.21 1.33 3fk3A1 ILE 165 HG23 0.24 -0.02 -0.14 -0.04 0.93 0.96 3fk3A1 ILE 165 HD13 0.19 -0.04 -0.02 -0.04 0.88 0.96 3fk3A1 LEU 166 H -0.43 0.52 -0.17 -0.55 8.37 7.74 3fk3A1 LEU 166 HA -0.16 -0.04 0.22 -0.75 4.35 3.61 3fk3A1 LEU 166 HB2 -0.68 0.12 0.15 -0.04 1.64 1.19 3fk3A1 LEU 166 HB3 -0.50 -0.02 0.08 -0.04 1.64 1.15 3fk3A1 LEU 166 HG -0.55 -0.02 -0.05 -0.04 1.64 0.98 3fk3A1 LEU 166 HD13 -1.06 -0.01 -0.07 -0.04 0.93 -0.25 3fk3A1 LEU 166 HD23 -1.10 -0.02 -0.11 -0.04 0.89 -0.38 3fk3A1 SER 168 HA -0.09 -0.14 0.32 -0.75 4.49 3.83 3fk3A1 SER 168 HB2 -0.07 -0.14 0.03 -0.04 3.95 3.73 3fk3A1 SER 168 HB3 -0.05 0.08 0.14 -0.04 3.93 4.06 3fk3A1 ARG 169 H -0.26 0.44 -0.42 -0.55 8.46 7.66 3fk3A1 ARG 169 HA -0.85 0.03 0.18 -0.75 4.34 2.94 3fk3A1 ARG 169 HB2 -0.15 0.11 0.03 -0.04 1.90 1.85 3fk3A1 ARG 169 HB3 -0.16 -0.09 0.11 -0.04 1.80 1.62 3fk3A1 ARG 169 HG2 -0.07 -0.03 0.09 -0.04 1.67 1.62 3fk3A1 ARG 169 HG3 -0.14 0.24 0.15 -0.04 1.67 1.88 3fk3A1 ARG 169 HD2 -0.05 -0.08 0.02 -0.04 3.22 3.07 3fk3A1 ARG 169 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.11