============================================================================= 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. TYR 39 0.840 -9.703 3.304 19.641 -99.200 -91.000 TRP 40 1.040 -13.422 0.377 22.620 -99.200 -91.000 TRP6 40 1.020 -13.032 2.667 23.057 -99.200 -91.000 HIS 41 0.900 -9.191 -6.090 24.245 -99.200 -91.000 HIS 60 0.900 9.968 -15.299 24.294 -99.200 -91.000 TYR 63 0.840 20.739 -11.767 35.270 -99.200 -91.000 TRP 72 1.040 30.184 -3.605 39.811 -99.200 -91.000 TRP6 72 1.020 31.011 -2.960 37.689 -99.200 -91.000 PHE 75 1.000 22.249 -5.744 37.041 -99.200 -91.000 PHE 83 1.000 17.530 -5.188 25.564 -99.200 -91.000 TYR 90 0.840 8.172 -13.555 19.425 -99.200 -91.000 HIS 97 0.900 13.578 -2.207 24.384 -99.200 -91.000 TYR 107 0.840 7.164 2.741 36.325 -99.200 -91.000 PHE 116 1.000 23.587 -5.674 41.998 -99.200 -91.000 PHE 122 1.000 28.721 1.197 38.964 -99.200 -91.000 TYR 129 0.840 24.672 9.422 32.555 -99.200 -91.000 HIS 136 0.900 21.048 3.889 24.813 -99.200 -91.000 PHE 137 1.000 28.022 -3.489 22.331 -99.200 -91.000 HIS 148 0.900 25.864 -7.749 6.221 -99.200 -91.000 PHE 180 1.000 26.179 -8.760 22.774 -99.200 -91.000 HIS 182 0.900 36.859 -6.563 21.860 -99.200 -91.000 PHE 191 1.000 29.742 0.328 31.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fk7A1 LEU 4 HA -0.03 -0.07 0.16 -0.75 4.35 3.67 3fk7A1 LEU 4 HB2 -0.16 -0.05 0.00 -0.04 1.64 1.39 3fk7A1 LEU 4 HB3 -0.07 0.04 0.03 -0.04 1.64 1.61 3fk7A1 LEU 4 HG -0.07 0.02 -0.05 -0.04 1.64 1.50 3fk7A1 LEU 4 HD13 -0.46 -0.02 -0.16 -0.04 0.93 0.26 3fk7A1 LEU 4 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.65 3fk7A1 ASP 5 H -0.05 0.04 0.12 -0.55 8.40 7.97 3fk7A1 ASP 5 HA 0.13 0.30 0.81 -0.75 4.63 5.11 3fk7A1 ASP 5 HB2 0.04 -0.16 0.18 -0.04 2.71 2.73 3fk7A1 ASP 5 HB3 0.05 0.15 -0.00 -0.04 2.70 2.86 3fk7A1 LYS 6 H 0.06 0.20 0.16 -0.55 8.42 8.28 3fk7A1 LYS 6 HA 0.05 0.12 0.18 -0.75 4.32 3.92 3fk7A1 LYS 6 HB2 0.06 0.07 0.15 -0.04 1.87 2.10 3fk7A1 LYS 6 HB3 0.03 -0.02 0.13 -0.04 1.79 1.88 3fk7A1 LYS 6 HG2 0.02 -0.01 -0.17 -0.04 1.46 1.26 3fk7A1 LYS 6 HG3 0.04 0.04 0.03 -0.04 1.46 1.52 3fk7A1 LYS 6 HD2 0.02 0.03 0.03 -0.04 1.69 1.73 3fk7A1 LYS 6 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 3fk7A1 LYS 6 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3fk7A1 LYS 6 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 3fk7A1 SER 7 H 0.01 0.12 -0.01 -0.55 8.46 8.03 3fk7A1 SER 7 HA 0.00 0.11 0.40 -0.75 4.49 4.25 3fk7A1 SER 7 HB2 0.00 0.08 0.05 -0.04 3.95 4.04 3fk7A1 SER 7 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 3fk7A1 LYS 8 H -0.01 0.09 -0.31 -0.55 8.42 7.63 3fk7A1 LYS 8 HA -0.01 0.09 0.43 -0.75 4.32 4.07 3fk7A1 LYS 8 HB2 -0.05 0.08 0.14 -0.04 1.87 2.00 3fk7A1 LYS 8 HB3 -0.03 0.10 0.01 -0.04 1.79 1.82 3fk7A1 LYS 8 HG2 -0.01 0.06 0.01 -0.04 1.46 1.49 3fk7A1 LYS 8 HG3 -0.01 -0.12 0.01 -0.04 1.46 1.29 3fk7A1 LYS 8 HD2 -0.02 -0.26 0.09 -0.04 1.69 1.46 3fk7A1 LYS 8 HD3 -0.02 0.12 0.03 -0.04 1.68 1.77 3fk7A1 LYS 8 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.99 3fk7A1 LYS 8 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 3fk7A1 VAL 9 H -0.06 0.41 -0.09 -0.55 8.24 7.95 3fk7A1 VAL 9 HA -0.05 0.07 0.39 -0.75 4.13 3.78 3fk7A1 VAL 9 HB -0.03 0.08 0.07 -0.04 2.12 2.20 3fk7A1 VAL 9 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 3fk7A1 VAL 9 HG23 -0.21 0.04 -0.08 -0.04 0.95 0.67 3fk7A1 ILE 10 H -0.02 0.54 -0.15 -0.55 8.25 8.07 3fk7A1 ILE 10 HA -0.03 0.01 0.33 -0.75 4.18 3.73 3fk7A1 ILE 10 HB -0.01 0.07 0.15 -0.04 1.89 2.06 3fk7A1 ILE 10 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 3fk7A1 ILE 10 HG13 -0.01 -0.01 -0.04 -0.04 1.21 1.11 3fk7A1 ILE 10 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.70 3fk7A1 ILE 10 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.65 3fk7A1 ASN 11 H -0.01 0.69 -0.06 -0.55 8.53 8.60 3fk7A1 ASN 11 HA 0.00 0.02 0.39 -0.75 4.76 4.42 3fk7A1 ASN 11 HB2 0.00 0.10 0.18 -0.04 2.88 3.12 3fk7A1 ASN 11 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.73 3fk7A1 ASN 11 HD21 0.01 -0.10 0.02 -0.04 7.03 6.92 3fk7A1 ASN 11 HD22 0.00 0.82 0.16 -0.04 7.74 8.68 3fk7A1 SER 12 H -0.01 0.47 -0.20 -0.55 8.46 8.16 3fk7A1 SER 12 HA 0.00 0.06 0.57 -0.75 4.49 4.37 3fk7A1 SER 12 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.84 3fk7A1 SER 12 HB3 -0.01 0.01 0.04 -0.04 3.93 3.94 3fk7A1 ALA 13 H -0.03 0.54 -0.11 -0.55 8.40 8.25 3fk7A1 ALA 13 HA -0.03 -0.02 0.46 -0.75 4.34 4.00 3fk7A1 ALA 13 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 3fk7A1 LEU 14 H -0.06 0.58 -0.17 -0.55 8.37 8.17 3fk7A1 LEU 14 HA -0.19 0.01 0.41 -0.75 4.35 3.83 3fk7A1 LEU 14 HB2 -0.07 0.15 0.12 -0.04 1.64 1.80 3fk7A1 LEU 14 HB3 -0.31 -0.02 -0.02 -0.04 1.64 1.25 3fk7A1 LEU 14 HG -0.17 0.11 0.03 -0.04 1.64 1.57 3fk7A1 LEU 14 HD13 -0.13 -0.01 -0.09 -0.04 0.93 0.65 3fk7A1 LEU 14 HD23 -0.70 -0.01 -0.03 -0.04 0.89 0.11 3fk7A1 GLU 15 H 0.01 0.39 -0.22 -0.55 8.60 8.23 3fk7A1 GLU 15 HA 0.07 0.03 0.53 -0.75 4.29 4.17 3fk7A1 GLU 15 HB2 0.04 0.10 0.18 -0.04 2.09 2.36 3fk7A1 GLU 15 HB3 0.01 0.13 0.21 -0.04 1.99 2.30 3fk7A1 GLU 15 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.16 3fk7A1 GLU 15 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 3fk7A1 LEU 16 H -0.00 0.64 -0.13 -0.55 8.37 8.33 3fk7A1 LEU 16 HA 0.01 0.02 0.46 -0.75 4.35 4.08 3fk7A1 LEU 16 HB2 -0.00 0.05 0.08 -0.04 1.64 1.73 3fk7A1 LEU 16 HB3 -0.01 0.11 0.14 -0.04 1.64 1.84 3fk7A1 LEU 16 HG -0.01 -0.02 -0.21 -0.04 1.64 1.36 3fk7A1 LEU 16 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3fk7A1 LEU 16 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 3fk7A1 LEU 17 H -0.01 0.54 -0.22 -0.55 8.37 8.13 3fk7A1 LEU 17 HA -0.00 -0.00 0.35 -0.75 4.35 3.95 3fk7A1 LEU 17 HB2 -0.04 0.05 0.06 -0.04 1.64 1.66 3fk7A1 LEU 17 HB3 -0.01 0.17 0.14 -0.04 1.64 1.90 3fk7A1 LEU 17 HG 0.03 0.02 -0.22 -0.04 1.64 1.43 3fk7A1 LEU 17 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 3fk7A1 LEU 17 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.70 3fk7A1 ASN 18 H 0.07 0.49 -0.14 -0.55 8.53 8.40 3fk7A1 ASN 18 HA 0.04 -0.05 0.64 -0.75 4.76 4.64 3fk7A1 ASN 18 HB2 0.07 0.16 0.21 -0.04 2.88 3.28 3fk7A1 ASN 18 HB3 0.03 -0.01 0.05 -0.04 2.79 2.83 3fk7A1 ASN 18 HD21 0.02 0.03 0.08 -0.04 7.03 7.11 3fk7A1 ASN 18 HD22 0.10 -0.00 0.06 -0.04 7.74 7.85 3fk7A1 GLU 19 H 0.02 0.33 -0.24 -0.55 8.60 8.16 3fk7A1 GLU 19 HA 0.01 0.02 0.46 -0.75 4.29 4.02 3fk7A1 GLU 19 HB2 0.01 0.05 0.22 -0.04 2.09 2.33 3fk7A1 GLU 19 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 3fk7A1 GLU 19 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 3fk7A1 GLU 19 HG3 0.01 0.19 0.07 -0.04 2.34 2.58 3fk7A1 VAL 20 H 0.01 0.54 -0.01 -0.55 8.24 8.23 3fk7A1 VAL 20 HA -0.00 0.22 0.91 -0.75 4.13 4.50 3fk7A1 VAL 20 HB -0.00 -0.09 0.06 -0.04 2.12 2.05 3fk7A1 VAL 20 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 3fk7A1 VAL 20 HG23 -0.00 0.13 -0.26 -0.04 0.95 0.77 3fk7A1 GLY 21 H 0.01 0.42 -0.02 -0.55 8.43 8.29 3fk7A1 GLY 21 HA2 0.01 0.15 0.34 -0.51 4.01 3.99 3fk7A1 GLY 21 HA3 -0.00 0.02 0.42 -0.51 4.01 3.94 3fk7A1 ILE 22 H 0.00 0.12 0.12 -0.55 8.25 7.94 3fk7A1 ILE 22 HA -0.00 0.08 0.20 -0.75 4.18 3.70 3fk7A1 ILE 22 HB 0.00 0.05 0.10 -0.04 1.89 2.00 3fk7A1 ILE 22 HG12 -0.00 0.01 -0.13 -0.04 1.49 1.33 3fk7A1 ILE 22 HG13 -0.00 -0.01 -0.00 -0.04 1.21 1.16 3fk7A1 ILE 22 HG23 -0.00 0.00 0.00 -0.04 0.93 0.89 3fk7A1 ILE 22 HD13 0.00 0.00 -0.21 -0.04 0.88 0.64 3fk7A1 GLU 23 H -0.00 0.06 -0.07 -0.55 8.60 8.03 3fk7A1 GLU 23 HA -0.00 0.07 0.44 -0.75 4.29 4.04 3fk7A1 GLU 23 HB2 -0.00 0.00 0.09 -0.04 2.09 2.13 3fk7A1 GLU 23 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.93 3fk7A1 GLU 23 HG2 -0.00 0.01 0.03 -0.04 2.34 2.33 3fk7A1 GLU 23 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 3fk7A1 GLY 24 H -0.00 0.21 -0.26 -0.55 8.43 7.83 3fk7A1 GLY 24 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 3fk7A1 GLY 24 HA3 -0.00 0.12 0.22 -0.51 4.01 3.84 3fk7A1 LEU 25 H -0.01 0.26 -0.62 -0.55 8.37 7.45 3fk7A1 LEU 25 HA -0.01 -0.05 0.25 -0.75 4.35 3.79 3fk7A1 LEU 25 HB2 -0.01 0.11 -0.07 -0.04 1.64 1.62 3fk7A1 LEU 25 HB3 -0.01 0.12 0.07 -0.04 1.64 1.79 3fk7A1 LEU 25 HG -0.02 -0.10 -0.27 -0.04 1.64 1.21 3fk7A1 LEU 25 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3fk7A1 LEU 25 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.69 3fk7A1 THR 26 H -0.01 0.19 0.21 -0.55 8.28 8.12 3fk7A1 THR 26 HA -0.01 0.16 0.76 -0.75 4.39 4.54 3fk7A1 THR 26 HB -0.01 -0.17 0.11 -0.04 4.32 4.21 3fk7A1 THR 26 HG23 -0.01 0.09 -0.26 -0.04 1.22 1.00 3fk7A1 THR 27 H -0.01 0.18 0.11 -0.55 8.28 8.01 3fk7A1 THR 27 HA -0.01 0.13 0.45 -0.75 4.39 4.21 3fk7A1 THR 27 HB -0.01 0.11 -0.03 -0.04 4.32 4.35 3fk7A1 THR 27 HG23 -0.02 -0.00 -0.25 -0.04 1.22 0.90 3fk7A1 ARG 28 H -0.01 0.10 -0.13 -0.55 8.46 7.87 3fk7A1 ARG 28 HA -0.01 0.08 0.43 -0.75 4.34 4.10 3fk7A1 ARG 28 HB2 -0.01 0.01 0.09 -0.04 1.90 1.96 3fk7A1 ARG 28 HB3 -0.01 0.00 0.07 -0.04 1.80 1.82 3fk7A1 ARG 28 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.64 3fk7A1 ARG 28 HG3 -0.01 0.03 -0.23 -0.04 1.67 1.42 3fk7A1 ARG 28 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.18 3fk7A1 ARG 28 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 3fk7A1 LYS 29 H -0.01 0.13 -0.31 -0.55 8.42 7.68 3fk7A1 LYS 29 HA -0.01 0.10 0.49 -0.75 4.32 4.16 3fk7A1 LYS 29 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 3fk7A1 LYS 29 HB3 -0.01 0.04 0.03 -0.04 1.79 1.82 3fk7A1 LYS 29 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 3fk7A1 LYS 29 HG3 -0.01 -0.10 0.00 -0.04 1.46 1.31 3fk7A1 LYS 29 HD2 -0.01 0.13 0.07 -0.04 1.69 1.84 3fk7A1 LYS 29 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 3fk7A1 LYS 29 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.88 3fk7A1 LYS 29 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 3fk7A1 LEU 30 H -0.01 0.26 -0.25 -0.55 8.37 7.82 3fk7A1 LEU 30 HA -0.01 0.11 0.53 -0.75 4.35 4.22 3fk7A1 LEU 30 HB2 -0.01 0.02 0.04 -0.04 1.64 1.65 3fk7A1 LEU 30 HB3 -0.01 0.03 0.12 -0.04 1.64 1.74 3fk7A1 LEU 30 HG -0.02 0.00 -0.23 -0.04 1.64 1.35 3fk7A1 LEU 30 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3fk7A1 LEU 30 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 3fk7A1 ALA 31 H -0.01 0.55 -0.03 -0.55 8.40 8.37 3fk7A1 ALA 31 HA -0.01 0.02 0.45 -0.75 4.34 4.05 3fk7A1 ALA 31 HB3 -0.00 0.06 -0.00 -0.04 1.41 1.42 3fk7A1 GLN 32 H -0.01 0.38 -0.22 -0.55 8.47 8.08 3fk7A1 GLN 32 HA -0.00 0.02 0.41 -0.75 4.36 4.03 3fk7A1 GLN 32 HB2 -0.00 0.04 0.15 -0.04 2.15 2.29 3fk7A1 GLN 32 HB3 -0.00 0.08 0.15 -0.04 2.02 2.21 3fk7A1 GLN 32 HG2 -0.00 -0.01 -0.00 -0.04 2.40 2.34 3fk7A1 GLN 32 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.32 3fk7A1 GLN 32 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3fk7A1 GLN 32 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.62 3fk7A1 LYS 33 H -0.01 0.49 -0.19 -0.55 8.42 8.15 3fk7A1 LYS 33 HA -0.00 0.01 0.37 -0.75 4.32 3.94 3fk7A1 LYS 33 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 3fk7A1 LYS 33 HB3 -0.01 0.05 0.14 -0.04 1.79 1.93 3fk7A1 LYS 33 HG2 -0.01 -0.00 -0.17 -0.04 1.46 1.24 3fk7A1 LYS 33 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 3fk7A1 LYS 33 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.63 3fk7A1 LYS 33 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 3fk7A1 LYS 33 HE2 0.00 0.05 0.06 -0.04 2.99 3.06 3fk7A1 LYS 33 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3fk7A1 LEU 34 H -0.01 0.50 -0.29 -0.55 8.37 8.02 3fk7A1 LEU 34 HA -0.01 0.04 0.53 -0.75 4.35 4.15 3fk7A1 LEU 34 HB2 -0.02 0.04 0.08 -0.04 1.64 1.71 3fk7A1 LEU 34 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 3fk7A1 LEU 34 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 3fk7A1 LEU 34 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 3fk7A1 LEU 34 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 3fk7A1 GLY 35 H -0.00 0.40 -0.41 -0.55 8.43 7.87 3fk7A1 GLY 35 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 3fk7A1 GLY 35 HA3 -0.00 -0.01 0.42 -0.51 4.01 3.91 3fk7A1 VAL 36 H 0.00 0.54 0.07 -0.55 8.24 8.29 3fk7A1 VAL 36 HA 0.02 0.11 0.64 -0.75 4.13 4.14 3fk7A1 VAL 36 HB 0.03 -0.12 0.07 -0.04 2.12 2.05 3fk7A1 VAL 36 HG13 0.00 0.07 -0.27 -0.04 0.97 0.73 3fk7A1 VAL 36 HG23 0.00 0.01 -0.17 -0.04 0.95 0.76 3fk7A1 GLU 37 H 0.03 0.11 0.12 -0.55 8.60 8.31 3fk7A1 GLU 37 HA 0.01 0.16 0.50 -0.75 4.29 4.20 3fk7A1 GLU 37 HB2 0.03 -0.08 0.06 -0.04 2.09 2.06 3fk7A1 GLU 37 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 3fk7A1 GLU 37 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 3fk7A1 GLU 37 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 3fk7A1 GLN 38 H -0.00 0.15 0.16 -0.55 8.47 8.23 3fk7A1 GLN 38 HA -0.00 0.09 0.23 -0.75 4.36 3.93 3fk7A1 GLN 38 HB2 -0.05 0.04 0.13 -0.04 2.15 2.23 3fk7A1 GLN 38 HB3 -0.04 0.01 0.01 -0.04 2.02 1.96 3fk7A1 GLN 38 HG2 -0.01 0.01 0.04 -0.04 2.40 2.40 3fk7A1 GLN 38 HG3 -0.02 -0.00 0.11 -0.04 2.39 2.45 3fk7A1 GLN 38 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 3fk7A1 GLN 38 HE22 -0.02 0.00 0.04 -0.04 7.69 7.68 3fk7A1 PRO 39 HA -0.20 0.10 0.40 -0.51 4.44 4.23 3fk7A1 PRO 39 HB2 0.11 0.08 -0.03 -0.04 2.28 2.41 3fk7A1 PRO 39 HB3 -0.12 0.05 0.06 -0.04 2.02 1.97 3fk7A1 PRO 39 HG2 0.07 0.05 -0.01 -0.04 2.03 2.10 3fk7A1 PRO 39 HG3 0.01 0.08 0.03 -0.04 2.03 2.12 3fk7A1 PRO 39 HD2 0.01 -0.04 -0.13 -0.04 3.68 3.47 3fk7A1 PRO 39 HD3 -0.03 0.11 0.13 -0.04 3.65 3.83 3fk7A1 THR 40 H 0.08 0.09 -0.36 -0.55 8.28 7.53 3fk7A1 THR 40 HA 0.27 0.07 0.41 -0.75 4.39 4.39 3fk7A1 THR 40 HB 0.08 0.12 0.05 -0.04 4.32 4.52 3fk7A1 THR 40 HG23 0.12 0.02 -0.05 -0.04 1.22 1.27 3fk7A1 LEU 41 H 0.06 0.37 -0.19 -0.55 8.37 8.06 3fk7A1 LEU 41 HA 0.12 0.06 0.37 -0.75 4.35 4.14 3fk7A1 LEU 41 HB2 0.02 0.02 0.00 -0.04 1.64 1.64 3fk7A1 LEU 41 HB3 0.02 0.10 0.05 -0.04 1.64 1.77 3fk7A1 LEU 41 HG 0.01 0.04 -0.19 -0.04 1.64 1.46 3fk7A1 LEU 41 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 3fk7A1 LEU 41 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 3fk7A1 TYR 42 H 0.02 0.45 -0.19 -0.55 8.29 8.02 3fk7A1 TYR 42 HA -0.20 0.17 0.22 -0.75 4.56 4.00 3fk7A1 TYR 42 HB2 -0.35 -0.01 0.06 -0.04 3.06 2.73 3fk7A1 TYR 42 HB3 -0.83 0.16 0.14 -0.04 2.98 2.40 3fk7A1 TYR 42 HD2 -1.48 0.03 -0.08 -0.04 7.15 5.58 3fk7A1 TYR 42 HE2 -0.52 0.02 0.01 -0.04 6.85 6.32 3fk7A1 TRP 43 H -0.07 0.40 -0.40 -0.55 7.97 7.35 3fk7A1 TRP 43 HA -0.09 -0.00 0.31 -0.75 4.62 4.08 3fk7A1 TRP 43 HB2 -0.02 0.13 0.04 -0.04 3.23 3.33 3fk7A1 TRP 43 HB3 -0.08 -0.06 0.07 -0.04 3.23 3.12 3fk7A1 TRP 43 HD1 0.08 0.04 0.00 -0.04 7.22 7.31 3fk7A1 TRP 43 HE1 0.06 -0.09 -0.06 -0.04 10.20 10.07 3fk7A1 TRP 43 HE3 0.02 0.03 -0.02 -0.04 7.59 7.57 3fk7A1 TRP 43 HZ2 0.03 -0.03 -0.02 -0.04 7.44 7.38 3fk7A1 TRP 43 HZ3 0.15 -0.02 -0.03 -0.04 7.13 7.19 3fk7A1 TRP 43 HH2 0.11 -0.02 -0.02 -0.04 7.19 7.21 3fk7A1 HIS 44 H 0.19 0.36 -0.35 -0.55 8.41 8.07 3fk7A1 HIS 44 HA 0.04 0.07 0.82 -0.75 4.63 4.81 3fk7A1 HIS 44 HB2 0.02 0.07 0.13 -0.04 3.26 3.44 3fk7A1 HIS 44 HB3 0.01 -0.11 -0.06 -0.04 3.20 3.00 3fk7A1 HIS 44 HD2 0.11 0.25 0.00 -0.04 6.97 7.29 3fk7A1 HIS 44 HE1 0.04 -0.03 0.05 -0.04 7.75 7.77 3fk7A1 VAL 45 H 0.03 0.65 0.05 -0.55 8.24 8.42 3fk7A1 VAL 45 HA -0.06 0.11 0.78 -0.75 4.13 4.20 3fk7A1 VAL 45 HB -0.04 -0.07 -0.08 -0.04 2.12 1.88 3fk7A1 VAL 45 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 3fk7A1 VAL 45 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 3fk7A1 LYS 46 H -0.19 0.09 0.06 -0.55 8.42 7.83 3fk7A1 LYS 46 HA -0.85 0.22 0.33 -0.75 4.32 3.27 3fk7A1 LYS 46 HB2 -0.20 -0.11 0.06 -0.04 1.87 1.57 3fk7A1 LYS 46 HB3 -0.42 -0.02 0.08 -0.04 1.79 1.40 3fk7A1 LYS 46 HG2 -0.45 0.24 -0.05 -0.04 1.46 1.16 3fk7A1 LYS 46 HG3 -0.19 -0.04 0.01 -0.04 1.46 1.20 3fk7A1 LYS 46 HD2 -0.17 -0.06 -0.01 -0.04 1.69 1.41 3fk7A1 LYS 46 HD3 -0.88 0.00 -0.04 -0.04 1.68 0.73 3fk7A1 LYS 46 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3fk7A1 LYS 46 HE3 0.16 -0.04 -0.02 -0.04 2.99 3.04 3fk7A1 ASN 47 H -0.09 0.14 -0.15 -0.55 8.53 7.87 3fk7A1 ASN 47 HA -0.02 0.15 0.44 -0.75 4.76 4.57 3fk7A1 ASN 47 HB2 -0.01 -0.14 0.20 -0.04 2.88 2.89 3fk7A1 ASN 47 HB3 -0.00 0.30 0.07 -0.04 2.79 3.11 3fk7A1 ASN 47 HD21 -0.03 0.04 -0.08 -0.04 7.03 6.92 3fk7A1 ASN 47 HD22 -0.01 0.14 -0.11 -0.04 7.74 7.72 3fk7A1 LYS 48 H -0.01 0.23 0.17 -0.55 8.42 8.26 3fk7A1 LYS 48 HA -0.02 0.11 0.46 -0.75 4.32 4.12 3fk7A1 LYS 48 HB2 -0.01 -0.05 0.16 -0.04 1.87 1.93 3fk7A1 LYS 48 HB3 -0.01 0.03 0.12 -0.04 1.79 1.88 3fk7A1 LYS 48 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.29 3fk7A1 LYS 48 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 3fk7A1 LYS 48 HD2 -0.01 0.02 0.11 -0.04 1.69 1.77 3fk7A1 LYS 48 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.57 3fk7A1 LYS 48 HE2 -0.01 -0.12 -0.00 -0.04 2.99 2.82 3fk7A1 LYS 48 HE3 -0.01 -0.10 0.03 -0.04 2.99 2.87 3fk7A1 ARG 49 H -0.02 0.09 -0.05 -0.55 8.46 7.93 3fk7A1 ARG 49 HA -0.01 0.18 0.43 -0.75 4.34 4.18 3fk7A1 ARG 49 HB2 -0.01 0.05 0.09 -0.04 1.90 1.99 3fk7A1 ARG 49 HB3 -0.02 -0.07 0.05 -0.04 1.80 1.73 3fk7A1 ARG 49 HG2 -0.01 0.03 -0.04 -0.04 1.67 1.62 3fk7A1 ARG 49 HG3 -0.01 -0.00 -0.19 -0.04 1.67 1.43 3fk7A1 ARG 49 HD2 -0.01 0.00 0.02 -0.04 3.22 3.19 3fk7A1 ARG 49 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 3fk7A1 ALA 50 H -0.03 0.02 -0.27 -0.55 8.40 7.57 3fk7A1 ALA 50 HA -0.03 0.11 0.51 -0.75 4.34 4.19 3fk7A1 ALA 50 HB3 -0.05 0.02 0.07 -0.04 1.41 1.40 3fk7A1 LEU 51 H -0.03 0.31 -0.26 -0.55 8.37 7.85 3fk7A1 LEU 51 HA -0.02 0.04 0.43 -0.75 4.35 4.05 3fk7A1 LEU 51 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.62 3fk7A1 LEU 51 HB3 -0.02 0.09 0.15 -0.04 1.64 1.82 3fk7A1 LEU 51 HG -0.03 0.05 -0.32 -0.04 1.64 1.30 3fk7A1 LEU 51 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3fk7A1 LEU 51 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 3fk7A1 LEU 52 H -0.02 0.62 -0.09 -0.55 8.37 8.33 3fk7A1 LEU 52 HA -0.02 0.02 0.42 -0.75 4.35 4.01 3fk7A1 LEU 52 HB2 -0.02 0.02 0.17 -0.04 1.64 1.77 3fk7A1 LEU 52 HB3 -0.01 0.13 0.04 -0.04 1.64 1.76 3fk7A1 LEU 52 HG -0.02 0.09 0.03 -0.04 1.64 1.70 3fk7A1 LEU 52 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 3fk7A1 LEU 52 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 3fk7A1 ASP 53 H -0.02 0.48 -0.15 -0.55 8.40 8.16 3fk7A1 ASP 53 HA -0.03 0.08 0.49 -0.75 4.63 4.41 3fk7A1 ASP 53 HB2 -0.02 0.07 0.19 -0.04 2.71 2.91 3fk7A1 ASP 53 HB3 -0.02 -0.08 0.03 -0.04 2.70 2.59 3fk7A1 ALA 54 H -0.02 0.51 -0.22 -0.55 8.40 8.12 3fk7A1 ALA 54 HA -0.01 -0.04 0.38 -0.75 4.34 3.91 3fk7A1 ALA 54 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 3fk7A1 LEU 55 H -0.03 0.54 -0.21 -0.55 8.37 8.12 3fk7A1 LEU 55 HA -0.05 -0.02 0.41 -0.75 4.35 3.94 3fk7A1 LEU 55 HB2 -0.04 0.14 0.18 -0.04 1.64 1.88 3fk7A1 LEU 55 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.44 3fk7A1 LEU 55 HG -0.12 -0.03 -0.08 -0.04 1.64 1.37 3fk7A1 LEU 55 HD13 -0.05 0.02 -0.06 -0.04 0.93 0.79 3fk7A1 LEU 55 HD23 -0.05 -0.00 -0.16 -0.04 0.89 0.64 3fk7A1 ALA 56 H -0.01 0.66 -0.12 -0.55 8.40 8.39 3fk7A1 ALA 56 HA 0.07 0.02 0.31 -0.75 4.34 3.98 3fk7A1 ALA 56 HB3 -0.03 0.06 0.04 -0.04 1.41 1.44 3fk7A1 VAL 57 H 0.01 0.54 -0.11 -0.55 8.24 8.14 3fk7A1 VAL 57 HA 0.06 -0.01 0.41 -0.75 4.13 3.84 3fk7A1 VAL 57 HB 0.01 0.16 0.15 -0.04 2.12 2.39 3fk7A1 VAL 57 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 3fk7A1 VAL 57 HG23 0.01 0.01 0.08 -0.04 0.95 1.00 3fk7A1 GLU 58 H 0.01 0.49 -0.24 -0.55 8.60 8.31 3fk7A1 GLU 58 HA 0.02 -0.03 0.36 -0.75 4.29 3.89 3fk7A1 GLU 58 HB2 -0.01 0.05 0.11 -0.04 2.09 2.21 3fk7A1 GLU 58 HB3 -0.02 0.11 0.12 -0.04 1.99 2.16 3fk7A1 GLU 58 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 3fk7A1 GLU 58 HG3 0.01 0.02 -0.19 -0.04 2.34 2.14 3fk7A1 ILE 59 H 0.04 0.65 -0.14 -0.55 8.25 8.26 3fk7A1 ILE 59 HA 0.23 0.02 0.45 -0.75 4.18 4.12 3fk7A1 ILE 59 HB 0.10 0.14 0.14 -0.04 1.89 2.23 3fk7A1 ILE 59 HG12 -0.08 -0.05 0.01 -0.04 1.49 1.33 3fk7A1 ILE 59 HG13 -0.09 0.08 0.06 -0.04 1.21 1.23 3fk7A1 ILE 59 HG23 0.17 -0.03 -0.19 -0.04 0.93 0.84 3fk7A1 ILE 59 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.68 3fk7A1 LEU 60 H 0.13 0.46 -0.15 -0.55 8.37 8.26 3fk7A1 LEU 60 HA 0.16 -0.01 0.57 -0.75 4.35 4.31 3fk7A1 LEU 60 HB2 0.13 0.10 0.11 -0.04 1.64 1.94 3fk7A1 LEU 60 HB3 0.15 -0.03 0.03 -0.04 1.64 1.75 3fk7A1 LEU 60 HG 0.24 0.24 0.07 -0.04 1.64 2.15 3fk7A1 LEU 60 HD13 0.30 -0.03 -0.03 -0.04 0.93 1.13 3fk7A1 LEU 60 HD23 0.30 -0.02 -0.04 -0.04 0.89 1.09 3fk7A1 ALA 61 H 0.07 0.50 -0.11 -0.55 8.40 8.30 3fk7A1 ALA 61 HA 0.03 -0.00 0.35 -0.75 4.34 3.96 3fk7A1 ALA 61 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 3fk7A1 ARG 62 H 0.01 0.40 -0.32 -0.55 8.46 7.99 3fk7A1 ARG 62 HA -0.15 0.07 0.48 -0.75 4.34 3.99 3fk7A1 ARG 62 HB2 -0.16 0.10 0.09 -0.04 1.90 1.88 3fk7A1 ARG 62 HB3 -0.74 -0.05 -0.03 -0.04 1.80 0.94 3fk7A1 ARG 62 HG2 -0.08 -0.06 -0.04 -0.04 1.67 1.45 3fk7A1 ARG 62 HG3 -0.02 0.10 0.02 -0.04 1.67 1.73 3fk7A1 ARG 62 HD2 0.15 0.03 -0.07 -0.04 3.22 3.29 3fk7A1 ARG 62 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 3fk7A1 HIS 63 H 0.07 0.27 -0.11 -0.55 8.41 8.10 3fk7A1 HIS 63 HA 0.05 0.18 0.95 -0.75 4.63 5.06 3fk7A1 HIS 63 HB2 0.08 0.12 0.11 -0.04 3.26 3.53 3fk7A1 HIS 63 HB3 0.04 -0.06 0.09 -0.04 3.20 3.23 3fk7A1 HIS 63 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.89 3fk7A1 HIS 63 HE1 0.29 -0.04 -0.06 -0.04 7.75 7.90 3fk7A1 LYS 64 H 0.12 0.41 0.09 -0.55 8.42 8.48 3fk7A1 LYS 64 HA 0.13 0.10 0.81 -0.75 4.32 4.61 3fk7A1 LYS 64 HB2 0.17 -0.07 0.14 -0.04 1.87 2.08 3fk7A1 LYS 64 HB3 0.13 0.12 0.21 -0.04 1.79 2.21 3fk7A1 LYS 64 HG2 0.15 0.11 -0.10 -0.04 1.46 1.59 3fk7A1 LYS 64 HG3 0.19 -0.06 -0.22 -0.04 1.46 1.32 3fk7A1 LYS 64 HD2 0.31 -0.04 0.01 -0.04 1.69 1.94 3fk7A1 LYS 64 HD3 0.15 -0.04 0.00 -0.04 1.68 1.75 3fk7A1 LYS 64 HE2 0.18 0.04 0.07 -0.04 2.99 3.24 3fk7A1 LYS 64 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 3fk7A1 ASP 65 H 0.11 0.27 -0.01 -0.55 8.40 8.22 3fk7A1 ASP 65 HA 0.06 0.14 0.16 -0.75 4.63 4.24 3fk7A1 ASP 65 HB2 0.07 -0.04 0.06 -0.04 2.71 2.76 3fk7A1 ASP 65 HB3 0.06 0.07 0.00 -0.04 2.70 2.80 3fk7A1 TYR 66 H 0.20 0.09 -0.34 -0.55 8.29 7.68 3fk7A1 TYR 66 HA 0.04 0.15 0.93 -0.75 4.56 4.92 3fk7A1 TYR 66 HB2 0.04 -0.01 -0.12 -0.04 3.06 2.93 3fk7A1 TYR 66 HB3 0.04 0.02 -0.01 -0.04 2.98 2.99 3fk7A1 TYR 66 HD2 0.03 -0.01 -0.36 -0.04 7.15 6.77 3fk7A1 TYR 66 HE2 0.08 -0.00 -0.17 -0.04 6.85 6.71 3fk7A1 SER 67 H -0.34 0.04 0.11 -0.55 8.46 7.73 3fk7A1 SER 67 HA 0.11 0.14 0.67 -0.75 4.49 4.65 3fk7A1 SER 67 HB2 -0.04 -0.03 -0.00 -0.04 3.95 3.84 3fk7A1 SER 67 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 3fk7A1 LEU 68 H -0.32 0.05 0.15 -0.55 8.37 7.70 3fk7A1 LEU 68 HA -0.14 0.24 0.89 -0.75 4.35 4.59 3fk7A1 LEU 68 HB2 -0.16 -0.04 0.05 -0.04 1.64 1.45 3fk7A1 LEU 68 HB3 -0.18 0.12 0.04 -0.04 1.64 1.57 3fk7A1 LEU 68 HG -0.07 -0.11 -0.23 -0.04 1.64 1.19 3fk7A1 LEU 68 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 3fk7A1 LEU 68 HD23 -0.09 0.04 -0.04 -0.04 0.89 0.77 3fk7A1 PRO 69 HA -0.01 0.04 0.57 -0.51 4.44 4.53 3fk7A1 PRO 69 HB2 -0.37 0.16 -0.03 -0.04 2.28 2.00 3fk7A1 PRO 69 HB3 -0.45 -0.03 0.03 -0.04 2.02 1.52 3fk7A1 PRO 69 HG2 -0.73 0.03 0.01 -0.04 2.03 1.29 3fk7A1 PRO 69 HG3 -2.60 0.03 0.03 -0.04 2.03 -0.55 3fk7A1 PRO 69 HD2 -0.44 0.07 0.17 -0.04 3.68 3.43 3fk7A1 PRO 69 HD3 -0.74 0.16 0.16 -0.04 3.65 3.19 3fk7A1 ALA 70 H 0.03 0.06 0.12 -0.55 8.40 8.07 3fk7A1 ALA 70 HA -0.04 0.09 0.57 -0.75 4.34 4.21 3fk7A1 ALA 70 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 3fk7A1 ALA 71 H -0.00 0.11 0.12 -0.55 8.40 8.08 3fk7A1 ALA 71 HA 0.03 0.05 0.53 -0.75 4.34 4.19 3fk7A1 ALA 71 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 3fk7A1 GLY 72 H 0.08 0.15 0.16 -0.55 8.43 8.28 3fk7A1 GLY 72 HA2 0.08 0.01 0.29 -0.51 4.01 3.88 3fk7A1 GLY 72 HA3 0.05 0.09 0.51 -0.51 4.01 4.15 3fk7A1 GLU 73 H 0.09 0.49 -0.27 -0.55 8.60 8.37 3fk7A1 GLU 73 HA 0.09 0.05 0.67 -0.75 4.29 4.35 3fk7A1 GLU 73 HB2 0.09 -0.04 -0.00 -0.04 2.09 2.10 3fk7A1 GLU 73 HB3 0.09 0.06 0.05 -0.04 1.99 2.16 3fk7A1 GLU 73 HG2 0.19 0.15 -0.13 -0.04 2.34 2.51 3fk7A1 GLU 73 HG3 0.11 -0.06 0.05 -0.04 2.34 2.40 3fk7A1 SER 74 H 0.08 0.07 0.14 -0.55 8.46 8.21 3fk7A1 SER 74 HA 0.13 0.20 0.49 -0.75 4.49 4.55 3fk7A1 SER 74 HB2 -0.22 -0.00 0.17 -0.04 3.95 3.85 3fk7A1 SER 74 HB3 -0.04 0.15 0.14 -0.04 3.93 4.14 3fk7A1 TRP 75 H 0.14 0.24 0.17 -0.55 7.97 7.98 3fk7A1 TRP 75 HA 0.60 0.15 0.60 -0.75 4.62 5.21 3fk7A1 TRP 75 HB2 0.20 0.01 0.07 -0.04 3.23 3.47 3fk7A1 TRP 75 HB3 -0.04 0.12 0.12 -0.04 3.23 3.39 3fk7A1 TRP 75 HD1 0.06 0.07 0.13 -0.04 7.22 7.43 3fk7A1 TRP 75 HE1 0.06 0.09 0.05 -0.04 10.20 10.36 3fk7A1 TRP 75 HE3 0.22 -0.05 -0.38 -0.04 7.59 7.33 3fk7A1 TRP 75 HZ2 0.11 0.05 -0.01 -0.04 7.44 7.55 3fk7A1 TRP 75 HZ3 0.44 -0.00 -0.02 -0.04 7.13 7.51 3fk7A1 TRP 75 HH2 0.28 0.00 -0.09 -0.04 7.19 7.35 3fk7A1 GLN 76 H -0.92 0.11 -0.09 -0.55 8.47 7.04 3fk7A1 GLN 76 HA -0.22 0.12 0.40 -0.75 4.36 3.90 3fk7A1 GLN 76 HB2 -0.40 -0.09 0.08 -0.04 2.15 1.70 3fk7A1 GLN 76 HB3 -0.29 0.06 -0.06 -0.04 2.02 1.69 3fk7A1 GLN 76 HG2 -0.52 0.07 0.01 -0.04 2.40 1.91 3fk7A1 GLN 76 HG3 -1.56 0.04 0.04 -0.04 2.39 0.88 3fk7A1 GLN 76 HE21 -0.34 0.05 0.04 -0.04 6.97 6.68 3fk7A1 GLN 76 HE22 -0.38 0.04 0.02 -0.04 7.69 7.33 3fk7A1 SER 77 H -0.07 0.06 -0.20 -0.55 8.46 7.71 3fk7A1 SER 77 HA -0.03 0.06 0.46 -0.75 4.49 4.22 3fk7A1 SER 77 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 3fk7A1 SER 77 HB3 0.07 0.02 0.08 -0.04 3.93 4.06 3fk7A1 PHE 78 H 0.35 0.45 -0.34 -0.55 8.34 8.25 3fk7A1 PHE 78 HA 0.19 0.01 0.35 -0.75 4.62 4.41 3fk7A1 PHE 78 HB2 0.11 0.00 0.02 -0.04 3.15 3.25 3fk7A1 PHE 78 HB3 0.43 0.05 0.18 -0.04 3.06 3.68 3fk7A1 PHE 78 HD2 0.28 -0.01 -0.09 -0.04 7.28 7.42 3fk7A1 PHE 78 HE2 0.07 0.17 -0.00 -0.04 7.38 7.58 3fk7A1 PHE 78 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.30 3fk7A1 LEU 79 H 0.23 0.64 -0.10 -0.55 8.37 8.60 3fk7A1 LEU 79 HA -0.39 0.02 0.43 -0.75 4.35 3.65 3fk7A1 LEU 79 HB2 0.21 0.11 0.17 -0.04 1.64 2.09 3fk7A1 LEU 79 HB3 0.14 -0.04 0.00 -0.04 1.64 1.70 3fk7A1 LEU 79 HG 0.44 0.14 0.06 -0.04 1.64 2.24 3fk7A1 LEU 79 HD13 0.46 -0.02 -0.05 -0.04 0.93 1.28 3fk7A1 LEU 79 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 3fk7A1 ARG 80 H -0.02 0.57 -0.12 -0.55 8.46 8.35 3fk7A1 ARG 80 HA -0.03 0.01 0.35 -0.75 4.34 3.91 3fk7A1 ARG 80 HB2 -0.05 0.07 0.10 -0.04 1.90 1.98 3fk7A1 ARG 80 HB3 -0.07 0.05 0.12 -0.04 1.80 1.85 3fk7A1 ARG 80 HG2 -0.05 -0.03 -0.07 -0.04 1.67 1.47 3fk7A1 ARG 80 HG3 -0.07 -0.02 0.00 -0.04 1.67 1.55 3fk7A1 ARG 80 HD2 -0.06 0.00 -0.04 -0.04 3.22 3.08 3fk7A1 ARG 80 HD3 -0.05 -0.00 -0.04 -0.04 3.22 3.09 3fk7A1 ASN 81 H -0.21 0.66 -0.23 -0.55 8.53 8.20 3fk7A1 ASN 81 HA -0.26 -0.00 0.34 -0.75 4.76 4.09 3fk7A1 ASN 81 HB2 -0.78 0.19 0.09 -0.04 2.88 2.34 3fk7A1 ASN 81 HB3 -1.93 -0.04 -0.12 -0.04 2.79 0.65 3fk7A1 ASN 81 HD21 -0.08 -0.04 -0.05 -0.04 7.03 6.82 3fk7A1 ASN 81 HD22 -0.17 -0.01 -0.12 -0.04 7.74 7.40 3fk7A1 ASN 82 H -0.29 0.53 -0.20 -0.55 8.53 8.02 3fk7A1 ASN 82 HA 0.10 0.00 0.48 -0.75 4.76 4.59 3fk7A1 ASN 82 HB2 -0.38 0.19 0.11 -0.04 2.88 2.76 3fk7A1 ASN 82 HB3 -0.20 0.00 0.07 -0.04 2.79 2.62 3fk7A1 ASN 82 HD21 -0.08 -0.03 -0.02 -0.04 7.03 6.86 3fk7A1 ASN 82 HD22 -0.17 -0.03 -0.04 -0.04 7.74 7.46 3fk7A1 ALA 83 H -0.02 0.59 -0.11 -0.55 8.40 8.31 3fk7A1 ALA 83 HA 0.23 0.02 0.39 -0.75 4.34 4.23 3fk7A1 ALA 83 HB3 0.21 0.03 0.09 -0.04 1.41 1.70 3fk7A1 MET 84 H 0.10 0.58 -0.02 -0.55 8.47 8.58 3fk7A1 MET 84 HA 0.22 0.00 0.44 -0.75 4.52 4.42 3fk7A1 MET 84 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 3fk7A1 MET 84 HB3 0.06 -0.02 -0.02 -0.04 2.03 2.01 3fk7A1 MET 84 HG2 0.20 -0.05 0.04 -0.04 2.63 2.78 3fk7A1 MET 84 HG3 0.11 0.08 0.10 -0.04 2.56 2.80 3fk7A1 MET 84 HE3 -0.07 -0.00 -0.25 -0.04 2.10 1.74 3fk7A1 SER 85 H 0.04 0.47 -0.25 -0.55 8.46 8.18 3fk7A1 SER 85 HA 0.07 0.02 0.50 -0.75 4.49 4.32 3fk7A1 SER 85 HB2 0.09 0.05 0.16 -0.04 3.95 4.22 3fk7A1 SER 85 HB3 0.15 0.18 0.22 -0.04 3.93 4.43 3fk7A1 PHE 86 H 0.23 0.74 -0.02 -0.55 8.34 8.74 3fk7A1 PHE 86 HA 0.01 -0.02 0.46 -0.75 4.62 4.32 3fk7A1 PHE 86 HB2 0.01 0.06 0.13 -0.04 3.15 3.30 3fk7A1 PHE 86 HB3 0.00 0.08 0.23 -0.04 3.06 3.34 3fk7A1 PHE 86 HD2 -0.03 0.00 0.02 -0.04 7.28 7.23 3fk7A1 PHE 86 HE2 -0.32 0.03 -0.01 -0.04 7.38 7.04 3fk7A1 PHE 86 HZ -0.71 0.00 -0.05 -0.04 7.32 6.53 3fk7A1 ARG 87 H 0.04 0.71 -0.12 -0.55 8.46 8.54 3fk7A1 ARG 87 HA -0.36 -0.04 0.28 -0.75 4.34 3.47 3fk7A1 ARG 87 HB2 -0.33 -0.03 0.08 -0.04 1.90 1.58 3fk7A1 ARG 87 HB3 -0.13 0.16 0.17 -0.04 1.80 1.96 3fk7A1 ARG 87 HG2 -0.25 0.03 -0.26 -0.04 1.67 1.15 3fk7A1 ARG 87 HG3 -0.40 -0.06 -0.01 -0.04 1.67 1.16 3fk7A1 ARG 87 HD2 -1.75 -0.02 -0.04 -0.04 3.22 1.37 3fk7A1 ARG 87 HD3 -0.51 0.00 -0.03 -0.04 3.22 2.65 3fk7A1 ARG 88 H -0.04 0.46 -0.14 -0.55 8.46 8.19 3fk7A1 ARG 88 HA -0.08 -0.01 0.48 -0.75 4.34 3.97 3fk7A1 ARG 88 HB2 0.02 0.11 0.24 -0.04 1.90 2.23 3fk7A1 ARG 88 HB3 -0.00 -0.00 0.03 -0.04 1.80 1.79 3fk7A1 ARG 88 HG2 -0.03 -0.06 0.05 -0.04 1.67 1.59 3fk7A1 ARG 88 HG3 -0.00 0.24 0.11 -0.04 1.67 1.98 3fk7A1 ARG 88 HD2 0.01 0.01 0.02 -0.04 3.22 3.23 3fk7A1 ARG 88 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3fk7A1 ALA 89 H 0.00 0.58 -0.07 -0.55 8.40 8.36 3fk7A1 ALA 89 HA 0.06 0.03 0.39 -0.75 4.34 4.07 3fk7A1 ALA 89 HB3 0.10 0.03 -0.15 -0.04 1.41 1.34 3fk7A1 LEU 90 H -0.21 0.56 -0.21 -0.55 8.37 7.96 3fk7A1 LEU 90 HA -0.10 0.00 0.34 -0.75 4.35 3.84 3fk7A1 LEU 90 HB2 -0.33 0.16 0.08 -0.04 1.64 1.50 3fk7A1 LEU 90 HB3 -0.23 -0.19 -0.09 -0.04 1.64 1.09 3fk7A1 LEU 90 HG -0.84 0.24 -0.04 -0.04 1.64 0.96 3fk7A1 LEU 90 HD13 -0.82 -0.04 -0.10 -0.04 0.93 -0.08 3fk7A1 LEU 90 HD23 -0.23 -0.02 -0.17 -0.04 0.89 0.42 3fk7A1 LEU 91 H -0.14 0.56 -0.14 -0.55 8.37 8.10 3fk7A1 LEU 91 HA -0.11 -0.02 0.58 -0.75 4.35 4.05 3fk7A1 LEU 91 HB2 -0.11 0.12 0.15 -0.04 1.64 1.76 3fk7A1 LEU 91 HB3 -0.10 -0.06 0.12 -0.04 1.64 1.55 3fk7A1 LEU 91 HG -0.18 0.15 0.06 -0.04 1.64 1.63 3fk7A1 LEU 91 HD13 -0.13 -0.03 -0.04 -0.04 0.93 0.69 3fk7A1 LEU 91 HD23 -0.12 -0.03 0.02 -0.04 0.89 0.72 3fk7A1 ARG 92 H -0.10 0.32 -0.62 -0.55 8.46 7.50 3fk7A1 ARG 92 HA -0.25 0.01 0.26 -0.75 4.34 3.61 3fk7A1 ARG 92 HB2 -0.23 0.11 0.16 -0.04 1.90 1.90 3fk7A1 ARG 92 HB3 -0.20 -0.01 0.08 -0.04 1.80 1.63 3fk7A1 ARG 92 HG2 -1.39 -0.03 -0.01 -0.04 1.67 0.19 3fk7A1 ARG 92 HG3 -0.95 -0.05 -0.07 -0.04 1.67 0.56 3fk7A1 ARG 92 HD2 -0.36 -0.06 0.01 -0.04 3.22 2.76 3fk7A1 ARG 92 HD3 -0.30 -0.00 0.04 -0.04 3.22 2.92 3fk7A1 TYR 93 H 0.02 0.21 -0.08 -0.55 8.29 7.89 3fk7A1 TYR 93 HA -0.07 0.16 0.85 -0.75 4.56 4.75 3fk7A1 TYR 93 HB2 -0.05 -0.01 0.01 -0.04 3.06 2.97 3fk7A1 TYR 93 HB3 -0.04 0.03 -0.02 -0.04 2.98 2.91 3fk7A1 TYR 93 HD2 -0.07 0.03 0.00 -0.04 7.15 7.07 3fk7A1 TYR 93 HE2 -0.04 -0.00 -0.07 -0.04 6.85 6.70 3fk7A1 ARG 94 H 0.11 0.14 0.08 -0.55 8.46 8.24 3fk7A1 ARG 94 HA 0.00 0.06 0.40 -0.75 4.34 4.05 3fk7A1 ARG 94 HB2 0.02 0.07 0.17 -0.04 1.90 2.12 3fk7A1 ARG 94 HB3 0.04 0.08 0.02 -0.04 1.80 1.90 3fk7A1 ARG 94 HG2 0.01 -0.14 -0.09 -0.04 1.67 1.41 3fk7A1 ARG 94 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.70 3fk7A1 ARG 94 HD2 -0.00 0.05 0.05 -0.04 3.22 3.28 3fk7A1 ARG 94 HD3 0.01 0.17 0.06 -0.04 3.22 3.42 3fk7A1 ASP 95 H -0.01 0.19 0.23 -0.55 8.40 8.27 3fk7A1 ASP 95 HA -0.01 0.01 0.39 -0.75 4.63 4.26 3fk7A1 ASP 95 HB2 0.01 0.22 -0.02 -0.04 2.71 2.87 3fk7A1 ASP 95 HB3 0.00 -0.07 0.25 -0.04 2.70 2.84 3fk7A1 GLY 96 H 0.00 0.49 -0.19 -0.55 8.43 8.18 3fk7A1 GLY 96 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 3fk7A1 GLY 96 HA3 0.02 0.30 0.34 -0.51 4.01 4.16 3fk7A1 ALA 97 H -0.04 0.14 -0.13 -0.55 8.40 7.82 3fk7A1 ALA 97 HA -0.05 0.09 0.51 -0.75 4.34 4.14 3fk7A1 ALA 97 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 3fk7A1 LYS 98 H 0.00 0.08 -0.30 -0.55 8.42 7.65 3fk7A1 LYS 98 HA 0.03 0.05 0.48 -0.75 4.32 4.12 3fk7A1 LYS 98 HB2 0.01 0.13 0.15 -0.04 1.87 2.12 3fk7A1 LYS 98 HB3 0.01 0.00 0.01 -0.04 1.79 1.78 3fk7A1 LYS 98 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 3fk7A1 LYS 98 HG3 -0.00 -0.06 0.04 -0.04 1.46 1.39 3fk7A1 LYS 98 HD2 -0.00 -0.04 0.05 -0.04 1.69 1.65 3fk7A1 LYS 98 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3fk7A1 LYS 98 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3fk7A1 LYS 98 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3fk7A1 VAL 99 H 0.03 0.46 -0.12 -0.55 8.24 8.05 3fk7A1 VAL 99 HA 0.01 0.01 0.47 -0.75 4.13 3.87 3fk7A1 VAL 99 HB 0.03 0.15 0.11 -0.04 2.12 2.37 3fk7A1 VAL 99 HG13 0.00 -0.04 -0.12 -0.04 0.97 0.77 3fk7A1 VAL 99 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 3fk7A1 HIS 100 H 0.14 0.29 -0.35 -0.55 8.41 7.94 3fk7A1 HIS 100 HA 0.07 0.01 0.30 -0.75 4.63 4.25 3fk7A1 HIS 100 HB2 0.07 0.04 0.08 -0.04 3.26 3.41 3fk7A1 HIS 100 HB3 0.09 0.07 0.07 -0.04 3.20 3.38 3fk7A1 HIS 100 HD2 0.21 0.04 -0.04 -0.04 6.97 7.13 3fk7A1 HIS 100 HE1 0.10 -0.02 -0.11 -0.04 7.75 7.68 3fk7A1 LEU 101 H 0.10 0.26 -0.36 -0.55 8.37 7.82 3fk7A1 LEU 101 HA 0.16 -0.07 0.19 -0.75 4.35 3.87 3fk7A1 LEU 101 HB2 0.04 0.16 0.11 -0.04 1.64 1.91 3fk7A1 LEU 101 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 3fk7A1 LEU 101 HG 0.07 0.23 0.09 -0.04 1.64 1.99 3fk7A1 LEU 101 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 3fk7A1 LEU 101 HD23 0.09 -0.03 -0.02 -0.04 0.89 0.89 3fk7A1 GLY 102 H 0.08 0.09 0.14 -0.55 8.43 8.19 3fk7A1 GLY 102 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 3fk7A1 GLY 102 HA3 0.02 0.08 0.43 -0.51 4.01 4.02 3fk7A1 THR 103 H -0.07 0.42 -0.45 -0.55 8.28 7.63 3fk7A1 THR 103 HA -0.03 -0.03 0.27 -0.75 4.39 3.84 3fk7A1 THR 103 HB -0.11 -0.02 0.09 -0.04 4.32 4.24 3fk7A1 THR 103 HG23 -0.11 0.02 -0.01 -0.04 1.22 1.08 3fk7A1 ARG 104 H -0.00 0.12 0.17 -0.55 8.46 8.19 3fk7A1 ARG 104 HA 0.04 0.18 0.65 -0.75 4.34 4.45 3fk7A1 ARG 104 HB2 0.04 -0.06 0.05 -0.04 1.90 1.90 3fk7A1 ARG 104 HB3 0.06 0.04 0.10 -0.04 1.80 1.96 3fk7A1 ARG 104 HG2 0.03 0.11 -0.20 -0.04 1.67 1.58 3fk7A1 ARG 104 HG3 0.04 -0.05 -0.01 -0.04 1.67 1.61 3fk7A1 ARG 104 HD2 0.04 -0.06 0.03 -0.04 3.22 3.18 3fk7A1 ARG 104 HD3 0.05 0.02 0.13 -0.04 3.22 3.37 3fk7A1 PRO 105 HA 0.09 0.03 0.53 -0.51 4.44 4.58 3fk7A1 PRO 105 HB2 0.22 -0.00 -0.05 -0.04 2.28 2.41 3fk7A1 PRO 105 HB3 0.15 0.01 0.01 -0.04 2.02 2.14 3fk7A1 PRO 105 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 3fk7A1 PRO 105 HG3 0.06 0.07 0.02 -0.04 2.03 2.14 3fk7A1 PRO 105 HD2 0.06 0.09 0.16 -0.04 3.68 3.95 3fk7A1 PRO 105 HD3 0.06 0.17 0.14 -0.04 3.65 3.98 3fk7A1 ASP 106 H 0.06 0.09 0.19 -0.55 8.40 8.20 3fk7A1 ASP 106 HA -0.03 0.19 0.64 -0.75 4.63 4.67 3fk7A1 ASP 106 HB2 -0.01 0.16 0.13 -0.04 2.71 2.96 3fk7A1 ASP 106 HB3 -0.03 -0.09 0.08 -0.04 2.70 2.62 3fk7A1 GLU 107 H -0.31 0.23 0.16 -0.55 8.60 8.14 3fk7A1 GLU 107 HA -2.10 0.10 0.38 -0.75 4.29 1.91 3fk7A1 GLU 107 HB2 -0.26 -0.00 0.13 -0.04 2.09 1.91 3fk7A1 GLU 107 HB3 -0.34 0.04 0.04 -0.04 1.99 1.69 3fk7A1 GLU 107 HG2 -0.60 0.03 0.06 -0.04 2.34 1.79 3fk7A1 GLU 107 HG3 -0.26 0.01 0.10 -0.04 2.34 2.15 3fk7A1 LYS 108 H -0.17 0.09 -0.24 -0.55 8.42 7.55 3fk7A1 LYS 108 HA -0.07 0.13 0.51 -0.75 4.32 4.13 3fk7A1 LYS 108 HB2 -0.04 0.01 -0.04 -0.04 1.87 1.76 3fk7A1 LYS 108 HB3 -0.03 0.07 0.08 -0.04 1.79 1.86 3fk7A1 LYS 108 HG2 -0.08 -0.10 0.04 -0.04 1.46 1.28 3fk7A1 LYS 108 HG3 -0.04 0.06 0.01 -0.04 1.46 1.46 3fk7A1 LYS 108 HD2 -0.03 0.05 0.02 -0.04 1.69 1.68 3fk7A1 LYS 108 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.56 3fk7A1 LYS 108 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.82 3fk7A1 LYS 108 HE3 -0.04 0.02 0.00 -0.04 2.99 2.94 3fk7A1 GLN 109 H -0.05 0.45 -0.36 -0.55 8.47 7.96 3fk7A1 GLN 109 HA 0.05 0.17 0.79 -0.75 4.36 4.61 3fk7A1 GLN 109 HB2 0.11 0.05 0.10 -0.04 2.15 2.36 3fk7A1 GLN 109 HB3 0.08 -0.00 0.12 -0.04 2.02 2.18 3fk7A1 GLN 109 HG2 0.04 0.11 -0.05 -0.04 2.40 2.46 3fk7A1 GLN 109 HG3 0.02 -0.12 -0.06 -0.04 2.39 2.19 3fk7A1 GLN 109 HE21 0.10 0.07 -0.00 -0.04 6.97 7.09 3fk7A1 GLN 109 HE22 0.07 0.07 0.01 -0.04 7.69 7.80 3fk7A1 TYR 110 H 0.10 0.36 -0.24 -0.55 8.29 7.95 3fk7A1 TYR 110 HA 0.01 0.03 0.25 -0.75 4.56 4.09 3fk7A1 TYR 110 HB2 0.00 0.20 0.16 -0.04 3.06 3.38 3fk7A1 TYR 110 HB3 0.00 -0.02 -0.05 -0.04 2.98 2.88 3fk7A1 TYR 110 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.97 3fk7A1 TYR 110 HE2 0.00 0.13 -0.23 -0.04 6.85 6.72 3fk7A1 ASP 111 H 0.11 0.20 -0.25 -0.55 8.40 7.91 3fk7A1 ASP 111 HA 0.05 0.07 0.41 -0.75 4.63 4.41 3fk7A1 ASP 111 HB2 0.04 0.03 0.07 -0.04 2.71 2.82 3fk7A1 ASP 111 HB3 0.03 0.04 0.01 -0.04 2.70 2.73 3fk7A1 THR 112 H 0.05 0.15 -0.23 -0.55 8.28 7.70 3fk7A1 THR 112 HA 0.01 0.06 0.45 -0.75 4.39 4.16 3fk7A1 THR 112 HB 0.05 0.12 0.13 -0.04 4.32 4.58 3fk7A1 THR 112 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 3fk7A1 VAL 113 H 0.07 0.58 -0.07 -0.55 8.24 8.27 3fk7A1 VAL 113 HA 0.04 0.04 0.35 -0.75 4.13 3.81 3fk7A1 VAL 113 HB 0.04 0.05 0.10 -0.04 2.12 2.27 3fk7A1 VAL 113 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 3fk7A1 VAL 113 HG23 0.06 0.03 0.00 -0.04 0.95 1.00 3fk7A1 GLU 114 H 0.02 0.62 -0.14 -0.55 8.60 8.56 3fk7A1 GLU 114 HA -0.02 -0.02 0.40 -0.75 4.29 3.89 3fk7A1 GLU 114 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 3fk7A1 GLU 114 HB3 0.01 0.11 0.16 -0.04 1.99 2.22 3fk7A1 GLU 114 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 3fk7A1 GLU 114 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 3fk7A1 THR 115 H 0.00 0.55 -0.13 -0.55 8.28 8.15 3fk7A1 THR 115 HA -0.00 -0.01 0.52 -0.75 4.39 4.14 3fk7A1 THR 115 HB -0.03 0.12 0.12 -0.04 4.32 4.49 3fk7A1 THR 115 HG23 -0.05 -0.02 -0.00 -0.04 1.22 1.11 3fk7A1 GLN 116 H 0.01 0.62 -0.16 -0.55 8.47 8.39 3fk7A1 GLN 116 HA -0.11 0.01 0.51 -0.75 4.36 4.02 3fk7A1 GLN 116 HB2 0.08 0.12 0.22 -0.04 2.15 2.52 3fk7A1 GLN 116 HB3 0.24 -0.08 -0.01 -0.04 2.02 2.13 3fk7A1 GLN 116 HG2 0.30 0.04 0.07 -0.04 2.40 2.76 3fk7A1 GLN 116 HG3 0.07 0.07 0.00 -0.04 2.39 2.49 3fk7A1 GLN 116 HE21 0.09 -0.06 0.01 -0.04 6.97 6.97 3fk7A1 GLN 116 HE22 0.22 0.47 0.10 -0.04 7.69 8.44 3fk7A1 LEU 117 H 0.01 0.72 0.03 -0.55 8.37 8.58 3fk7A1 LEU 117 HA -0.03 -0.01 0.46 -0.75 4.35 4.03 3fk7A1 LEU 117 HB2 -0.03 0.09 0.17 -0.04 1.64 1.84 3fk7A1 LEU 117 HB3 -0.05 -0.08 0.03 -0.04 1.64 1.50 3fk7A1 LEU 117 HG -0.01 0.17 0.04 -0.04 1.64 1.79 3fk7A1 LEU 117 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3fk7A1 LEU 117 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 3fk7A1 ARG 118 H -0.01 0.72 -0.06 -0.55 8.46 8.56 3fk7A1 ARG 118 HA -0.02 -0.03 0.41 -0.75 4.34 3.95 3fk7A1 ARG 118 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 3fk7A1 ARG 118 HB3 0.01 0.09 0.17 -0.04 1.80 2.03 3fk7A1 ARG 118 HG2 0.01 0.01 -0.18 -0.04 1.67 1.46 3fk7A1 ARG 118 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 3fk7A1 ARG 118 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3fk7A1 ARG 118 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3fk7A1 PHE 119 H 0.08 0.61 -0.18 -0.55 8.34 8.29 3fk7A1 PHE 119 HA -0.08 -0.00 0.41 -0.75 4.62 4.19 3fk7A1 PHE 119 HB2 -0.19 0.04 0.15 -0.04 3.15 3.11 3fk7A1 PHE 119 HB3 -0.32 0.16 0.21 -0.04 3.06 3.07 3fk7A1 PHE 119 HD2 -0.42 0.02 -0.02 -0.04 7.28 6.83 3fk7A1 PHE 119 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.29 3fk7A1 PHE 119 HZ 0.11 0.08 -0.33 -0.04 7.32 7.14 3fk7A1 MET 120 H -0.03 0.47 -0.18 -0.55 8.47 8.19 3fk7A1 MET 120 HA -0.29 -0.02 0.49 -0.75 4.52 3.95 3fk7A1 MET 120 HB2 -0.14 0.17 0.16 -0.04 2.15 2.29 3fk7A1 MET 120 HB3 -0.42 -0.12 0.04 -0.04 2.03 1.48 3fk7A1 MET 120 HG2 0.04 0.26 0.12 -0.04 2.63 3.00 3fk7A1 MET 120 HG3 -0.12 -0.03 0.01 -0.04 2.56 2.38 3fk7A1 MET 120 HE3 -1.25 -0.01 0.04 -0.04 2.10 0.84 3fk7A1 THR 121 H -0.07 0.51 -0.11 -0.55 8.28 8.06 3fk7A1 THR 121 HA -0.03 0.27 0.47 -0.75 4.39 4.35 3fk7A1 THR 121 HB -0.04 -0.06 0.08 -0.04 4.32 4.25 3fk7A1 THR 121 HG23 -0.05 0.02 -0.05 -0.04 1.22 1.10 3fk7A1 GLU 122 H -0.10 0.58 -0.18 -0.55 8.60 8.35 3fk7A1 GLU 122 HA -0.06 0.03 0.61 -0.75 4.29 4.12 3fk7A1 GLU 122 HB2 -0.11 0.09 0.19 -0.04 2.09 2.22 3fk7A1 GLU 122 HB3 -0.05 -0.07 0.11 -0.04 1.99 1.93 3fk7A1 GLU 122 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.27 3fk7A1 GLU 122 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.32 3fk7A1 ASN 123 H -0.17 0.40 -0.33 -0.55 8.53 7.89 3fk7A1 ASN 123 HA -0.05 0.17 0.90 -0.75 4.76 5.02 3fk7A1 ASN 123 HB2 -0.14 0.08 0.20 -0.04 2.88 2.98 3fk7A1 ASN 123 HB3 0.05 -0.10 0.25 -0.04 2.79 2.95 3fk7A1 ASN 123 HD21 -0.77 -0.05 -0.06 -0.04 7.03 6.12 3fk7A1 ASN 123 HD22 -0.87 0.50 0.03 -0.04 7.74 7.36 3fk7A1 GLY 124 H -0.08 0.42 -0.33 -0.55 8.43 7.88 3fk7A1 GLY 124 HA2 -0.12 0.02 0.25 -0.51 4.01 3.66 3fk7A1 GLY 124 HA3 -0.19 0.09 0.37 -0.51 4.01 3.77 3fk7A1 PHE 125 H 0.01 0.31 -0.23 -0.55 8.34 7.88 3fk7A1 PHE 125 HA -0.21 0.06 0.71 -0.75 4.62 4.42 3fk7A1 PHE 125 HB2 -0.25 0.05 -0.23 -0.04 3.15 2.68 3fk7A1 PHE 125 HB3 -0.24 -0.08 -0.07 -0.04 3.06 2.64 3fk7A1 PHE 125 HD2 -0.41 0.05 -0.14 -0.04 7.28 6.74 3fk7A1 PHE 125 HE2 -1.32 -0.03 -0.03 -0.04 7.38 5.96 3fk7A1 PHE 125 HZ -2.18 -0.05 -0.08 -0.04 7.32 4.96 3fk7A1 SER 126 H -0.05 0.11 0.14 -0.55 8.46 8.12 3fk7A1 SER 126 HA -0.05 0.19 0.66 -0.75 4.49 4.54 3fk7A1 SER 126 HB2 -0.07 0.01 0.15 -0.04 3.95 4.00 3fk7A1 SER 126 HB3 -0.06 0.18 0.16 -0.04 3.93 4.16 3fk7A1 LEU 127 H -0.06 0.22 0.12 -0.55 8.37 8.10 3fk7A1 LEU 127 HA -0.08 0.13 0.43 -0.75 4.35 4.08 3fk7A1 LEU 127 HB2 -0.06 0.09 0.13 -0.04 1.64 1.75 3fk7A1 LEU 127 HB3 -0.08 -0.05 0.12 -0.04 1.64 1.59 3fk7A1 LEU 127 HG -0.07 0.05 -0.01 -0.04 1.64 1.57 3fk7A1 LEU 127 HD13 -0.11 -0.00 -0.35 -0.04 0.93 0.43 3fk7A1 LEU 127 HD23 -0.08 -0.00 0.03 -0.04 0.89 0.80 3fk7A1 ARG 128 H -0.14 0.11 -0.17 -0.55 8.46 7.70 3fk7A1 ARG 128 HA -0.37 0.10 0.38 -0.75 4.34 3.69 3fk7A1 ARG 128 HB2 -0.19 0.04 0.09 -0.04 1.90 1.79 3fk7A1 ARG 128 HB3 -0.20 -0.04 0.06 -0.04 1.80 1.57 3fk7A1 ARG 128 HG2 -0.84 0.01 -0.23 -0.04 1.67 0.57 3fk7A1 ARG 128 HG3 -0.59 0.02 0.01 -0.04 1.67 1.07 3fk7A1 ARG 128 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.09 3fk7A1 ARG 128 HD3 0.04 0.04 -0.03 -0.04 3.22 3.23 3fk7A1 ASP 129 H -0.14 0.07 -0.20 -0.55 8.40 7.59 3fk7A1 ASP 129 HA -0.08 0.08 0.42 -0.75 4.63 4.30 3fk7A1 ASP 129 HB2 0.02 -0.07 0.13 -0.04 2.71 2.76 3fk7A1 ASP 129 HB3 0.12 0.07 0.00 -0.04 2.70 2.85 3fk7A1 GLY 130 H -0.09 0.62 -0.18 -0.55 8.43 8.23 3fk7A1 GLY 130 HA2 -0.69 0.03 0.56 -0.51 4.01 3.40 3fk7A1 GLY 130 HA3 -0.29 0.10 0.26 -0.51 4.01 3.57 3fk7A1 LEU 131 H -0.18 0.71 -0.05 -0.55 8.37 8.30 3fk7A1 LEU 131 HA -0.09 -0.00 0.47 -0.75 4.35 3.97 3fk7A1 LEU 131 HB2 -0.11 -0.00 0.12 -0.04 1.64 1.60 3fk7A1 LEU 131 HB3 -0.24 0.14 0.21 -0.04 1.64 1.72 3fk7A1 LEU 131 HG 0.06 -0.01 -0.26 -0.04 1.64 1.39 3fk7A1 LEU 131 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 3fk7A1 LEU 131 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.77 3fk7A1 TYR 132 H -0.16 0.59 -0.11 -0.55 8.29 8.06 3fk7A1 TYR 132 HA -0.05 0.00 0.35 -0.75 4.56 4.11 3fk7A1 TYR 132 HB2 -0.05 0.04 0.12 -0.04 3.06 3.13 3fk7A1 TYR 132 HB3 0.00 -0.03 0.00 -0.04 2.98 2.92 3fk7A1 TYR 132 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.01 3fk7A1 TYR 132 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 3fk7A1 ALA 133 H -0.23 0.51 -0.27 -0.55 8.40 7.87 3fk7A1 ALA 133 HA -0.61 0.01 0.54 -0.75 4.34 3.53 3fk7A1 ALA 133 HB3 -1.04 0.03 0.14 -0.04 1.41 0.50 3fk7A1 ILE 134 H -0.20 0.57 -0.07 -0.55 8.25 8.00 3fk7A1 ILE 134 HA -0.08 -0.01 0.37 -0.75 4.18 3.71 3fk7A1 ILE 134 HB -0.07 0.11 0.19 -0.04 1.89 2.08 3fk7A1 ILE 134 HG12 0.02 -0.04 0.01 -0.04 1.49 1.44 3fk7A1 ILE 134 HG13 -0.10 0.04 0.07 -0.04 1.21 1.18 3fk7A1 ILE 134 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.68 3fk7A1 ILE 134 HD13 0.08 -0.00 -0.11 -0.04 0.88 0.81 3fk7A1 LEU 135 H -0.06 0.70 -0.01 -0.55 8.37 8.45 3fk7A1 LEU 135 HA -0.25 0.01 0.43 -0.75 4.35 3.78 3fk7A1 LEU 135 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 3fk7A1 LEU 135 HB3 -0.28 -0.04 -0.02 -0.04 1.64 1.26 3fk7A1 LEU 135 HG 0.01 0.17 0.02 -0.04 1.64 1.80 3fk7A1 LEU 135 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.96 3fk7A1 LEU 135 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 3fk7A1 ALA 136 H 0.02 0.55 -0.28 -0.55 8.40 8.14 3fk7A1 ALA 136 HA 0.14 -0.02 0.44 -0.75 4.34 4.16 3fk7A1 ALA 136 HB3 0.26 0.04 0.14 -0.04 1.41 1.80 3fk7A1 VAL 137 H 0.14 0.58 -0.08 -0.55 8.24 8.32 3fk7A1 VAL 137 HA 0.25 -0.01 0.45 -0.75 4.13 4.06 3fk7A1 VAL 137 HB 0.07 0.14 0.18 -0.04 2.12 2.47 3fk7A1 VAL 137 HG13 0.12 -0.00 -0.05 -0.04 0.97 1.00 3fk7A1 VAL 137 HG23 0.28 0.02 0.03 -0.04 0.95 1.24 3fk7A1 ILE 138 H -0.03 0.57 -0.14 -0.55 8.25 8.10 3fk7A1 ILE 138 HA 0.04 0.00 0.39 -0.75 4.18 3.86 3fk7A1 ILE 138 HB -0.21 0.10 0.19 -0.04 1.89 1.93 3fk7A1 ILE 138 HG12 -0.57 -0.04 -0.00 -0.04 1.49 0.84 3fk7A1 ILE 138 HG13 -0.20 0.08 0.04 -0.04 1.21 1.09 3fk7A1 ILE 138 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 3fk7A1 ILE 138 HD13 -0.17 -0.02 -0.11 -0.04 0.88 0.55 3fk7A1 HIS 139 H 0.04 0.65 -0.10 -0.55 8.41 8.45 3fk7A1 HIS 139 HA 0.12 -0.01 0.30 -0.75 4.63 4.29 3fk7A1 HIS 139 HB2 0.13 0.10 0.20 -0.04 3.26 3.65 3fk7A1 HIS 139 HB3 0.11 -0.06 0.00 -0.04 3.20 3.21 3fk7A1 HIS 139 HD2 0.10 -0.05 -0.08 -0.04 6.97 6.90 3fk7A1 HIS 139 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 3fk7A1 PHE 140 H 0.37 0.67 -0.04 -0.55 8.34 8.79 3fk7A1 PHE 140 HA 0.13 -0.00 0.50 -0.75 4.62 4.50 3fk7A1 PHE 140 HB2 0.11 -0.01 0.09 -0.04 3.15 3.29 3fk7A1 PHE 140 HB3 0.13 0.14 0.13 -0.04 3.06 3.42 3fk7A1 PHE 140 HD2 0.11 0.03 -0.05 -0.04 7.28 7.33 3fk7A1 PHE 140 HE2 -0.10 0.03 -0.02 -0.04 7.38 7.25 3fk7A1 PHE 140 HZ 0.05 0.03 0.10 -0.04 7.32 7.45 3fk7A1 THR 141 H 0.26 0.53 -0.29 -0.55 8.28 8.24 3fk7A1 THR 141 HA -0.06 -0.02 0.50 -0.75 4.39 4.06 3fk7A1 THR 141 HB 0.37 0.12 0.19 -0.04 4.32 4.95 3fk7A1 THR 141 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3fk7A1 LEU 142 H 0.18 0.73 0.04 -0.55 8.37 8.77 3fk7A1 LEU 142 HA -0.06 -0.02 0.47 -0.75 4.35 3.99 3fk7A1 LEU 142 HB2 0.15 0.13 0.17 -0.04 1.64 2.05 3fk7A1 LEU 142 HB3 0.07 -0.05 -0.05 -0.04 1.64 1.57 3fk7A1 LEU 142 HG 0.31 0.06 0.05 -0.04 1.64 2.03 3fk7A1 LEU 142 HD13 0.31 -0.01 -0.08 -0.04 0.93 1.10 3fk7A1 LEU 142 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 3fk7A1 GLY 143 H 0.02 0.61 -0.14 -0.55 8.43 8.36 3fk7A1 GLY 143 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 3fk7A1 GLY 143 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 3fk7A1 ALA 144 H -0.25 0.62 -0.12 -0.55 8.40 8.11 3fk7A1 ALA 144 HA -0.11 0.01 0.48 -0.75 4.34 3.97 3fk7A1 ALA 144 HB3 -0.31 0.01 0.11 -0.04 1.41 1.19 3fk7A1 VAL 145 H -0.20 0.63 -0.09 -0.55 8.24 8.02 3fk7A1 VAL 145 HA -0.18 0.03 0.45 -0.75 4.13 3.68 3fk7A1 VAL 145 HB -0.18 0.10 0.20 -0.04 2.12 2.19 3fk7A1 VAL 145 HG13 -0.16 -0.03 -0.10 -0.04 0.97 0.64 3fk7A1 VAL 145 HG23 -0.34 0.04 0.05 -0.04 0.95 0.66 3fk7A1 LEU 146 H -0.08 0.80 -0.01 -0.55 8.37 8.54 3fk7A1 LEU 146 HA -0.04 -0.07 0.34 -0.75 4.35 3.83 3fk7A1 LEU 146 HB2 -0.03 0.11 0.13 -0.04 1.64 1.82 3fk7A1 LEU 146 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.50 3fk7A1 LEU 146 HG -0.03 0.00 0.02 -0.04 1.64 1.59 3fk7A1 LEU 146 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 3fk7A1 LEU 146 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 3fk7A1 GLU 147 H -0.04 0.63 -0.15 -0.55 8.60 8.50 3fk7A1 GLU 147 HA 0.01 -0.00 0.56 -0.75 4.29 4.10 3fk7A1 GLU 147 HB2 -0.03 0.19 0.20 -0.04 2.09 2.41 3fk7A1 GLU 147 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.89 3fk7A1 GLU 147 HG2 -0.00 0.00 0.06 -0.04 2.34 2.35 3fk7A1 GLU 147 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 3fk7A1 GLN 148 H -0.05 0.41 -0.29 -0.55 8.47 8.00 3fk7A1 GLN 148 HA -0.00 0.04 0.61 -0.75 4.36 4.26 3fk7A1 GLN 148 HB2 -0.06 0.00 0.21 -0.04 2.15 2.25 3fk7A1 GLN 148 HB3 -0.08 0.11 0.35 -0.04 2.02 2.36 3fk7A1 GLN 148 HG2 -0.05 -0.05 -0.16 -0.04 2.40 2.10 3fk7A1 GLN 148 HG3 -0.03 0.02 0.11 -0.04 2.39 2.46 3fk7A1 GLN 148 HE21 -0.16 -0.11 -0.04 -0.04 6.97 6.61 3fk7A1 GLN 148 HE22 -0.15 0.02 0.03 -0.04 7.69 7.55 3fk7A1 GLN 149 H -0.04 0.85 0.20 -0.55 8.47 8.94 3fk7A1 GLN 149 HA -0.03 0.05 0.49 -0.75 4.36 4.12 3fk7A1 GLN 149 HB2 -0.04 0.05 0.14 -0.04 2.15 2.26 3fk7A1 GLN 149 HB3 -0.03 -0.09 0.12 -0.04 2.02 1.97 3fk7A1 GLN 149 HG2 -0.05 0.03 0.09 -0.04 2.40 2.43 3fk7A1 GLN 149 HG3 -0.07 0.08 0.07 -0.04 2.39 2.43 3fk7A1 GLN 149 HE21 -0.05 0.06 0.13 -0.04 6.97 7.07 3fk7A1 GLN 149 HE22 -0.06 0.11 0.06 -0.04 7.69 7.76 3fk7A1 GLU 150 H 0.01 0.22 -0.58 -0.55 8.60 7.70 3fk7A1 GLU 150 HA -0.01 0.11 0.71 -0.75 4.29 4.35 3fk7A1 GLU 150 HB2 -0.00 0.03 0.05 -0.04 2.09 2.13 3fk7A1 GLU 150 HB3 0.02 0.04 0.09 -0.04 1.99 2.09 3fk7A1 GLU 150 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 3fk7A1 GLU 150 HG3 0.01 0.00 -0.08 -0.04 2.34 2.23 3fk7A1 HIS 151 H 0.10 0.46 0.02 -0.55 8.41 8.45 3fk7A1 HIS 151 HA -0.01 0.06 0.56 -0.75 4.63 4.49 3fk7A1 HIS 151 HB2 -0.01 -0.01 0.16 -0.04 3.26 3.36 3fk7A1 HIS 151 HB3 -0.01 0.09 0.20 -0.04 3.20 3.43 3fk7A1 HIS 151 HD2 -0.01 -0.03 0.02 -0.04 6.97 6.90 3fk7A1 HIS 151 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 3fk7A1 THR 152 H 0.06 0.35 -0.09 -0.55 8.28 8.05 3fk7A1 THR 152 HA -0.08 0.07 0.45 -0.75 4.39 4.08 3fk7A1 THR 152 HB -0.01 -0.04 0.03 -0.04 4.32 4.27 3fk7A1 THR 152 HG23 0.06 0.03 0.09 -0.04 1.22 1.36 3fk7A1 ALA 153 H -0.03 0.19 -0.38 -0.55 8.40 7.63 3fk7A1 ALA 153 HA -0.04 0.00 0.40 -0.75 4.34 3.96 3fk7A1 ALA 153 HB3 -0.03 0.07 0.16 -0.04 1.41 1.57 3fk7A1 ALA 154 H -0.10 0.35 -0.51 -0.55 8.40 7.60 3fk7A1 ALA 154 HA -0.06 0.09 0.56 -0.75 4.34 4.18 3fk7A1 ALA 154 HB3 -0.06 -0.00 0.12 -0.04 1.41 1.42 3fk7A1 LEU 155 H -0.09 0.39 -0.47 -0.55 8.37 7.66 3fk7A1 LEU 155 HA -0.16 0.09 0.35 -0.75 4.35 3.88 3fk7A1 LEU 155 HB2 -0.07 0.14 0.17 -0.04 1.64 1.83 3fk7A1 LEU 155 HB3 -0.06 -0.06 -0.01 -0.04 1.64 1.46 3fk7A1 LEU 155 HG -0.20 0.11 0.11 -0.04 1.64 1.62 3fk7A1 LEU 155 HD13 -0.03 -0.01 0.06 -0.04 0.93 0.91 3fk7A1 LEU 155 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.79 3fk7A1 THR 156 H -0.05 0.17 -0.08 -0.55 8.28 7.78 3fk7A1 THR 156 HA -0.03 0.21 0.84 -0.75 4.39 4.66 3fk7A1 THR 156 HB -0.02 -0.00 0.17 -0.04 4.32 4.43 3fk7A1 THR 156 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 3fk7A1 ASP 157 H -0.04 0.37 -0.67 -0.55 8.40 7.51 3fk7A1 ASP 157 HA -0.02 0.14 0.38 -0.75 4.63 4.38 3fk7A1 ASP 157 HB2 -0.03 0.02 -0.11 -0.04 2.71 2.54 3fk7A1 ASP 157 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.67 3fk7A1 ALA 161 HA 0.00 -0.01 0.22 -0.75 4.34 3.79 3fk7A1 ALA 161 HB3 0.00 -0.02 -0.00 -0.04 1.41 1.35 3fk7A1 PRO 162 HA 0.01 0.01 0.37 -0.51 4.44 4.32 3fk7A1 PRO 162 HB2 0.01 0.04 -0.03 -0.04 2.28 2.25 3fk7A1 PRO 162 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 3fk7A1 PRO 162 HG2 0.00 -0.00 0.07 -0.04 2.03 2.07 3fk7A1 PRO 162 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 3fk7A1 PRO 162 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 3fk7A1 PRO 162 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 3fk7A1 ASP 163 H 0.01 0.11 0.20 -0.55 8.40 8.17 3fk7A1 ASP 163 HA 0.00 0.04 0.40 -0.75 4.63 4.33 3fk7A1 ASP 163 HB2 0.01 0.11 0.16 -0.04 2.71 2.95 3fk7A1 ASP 163 HB3 0.01 -0.03 0.13 -0.04 2.70 2.77 3fk7A1 GLU 164 H 0.00 0.14 0.21 -0.55 8.60 8.41 3fk7A1 GLU 164 HA 0.00 0.15 0.40 -0.75 4.29 4.09 3fk7A1 GLU 164 HB2 0.00 0.01 0.17 -0.04 2.09 2.23 3fk7A1 GLU 164 HB3 0.00 -0.01 -0.00 -0.04 1.99 1.93 3fk7A1 GLU 164 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 3fk7A1 GLU 164 HG3 0.00 0.02 0.11 -0.04 2.34 2.43 3fk7A1 ASN 165 H 0.00 0.01 -0.24 -0.55 8.53 7.76 3fk7A1 ASN 165 HA 0.00 0.17 0.62 -0.75 4.76 4.80 3fk7A1 ASN 165 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 3fk7A1 ASN 165 HB3 0.00 0.00 0.12 -0.04 2.79 2.87 3fk7A1 ASN 165 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 3fk7A1 ASN 165 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 3fk7A1 LEU 166 H 0.00 0.39 -0.48 -0.55 8.37 7.73 3fk7A1 LEU 166 HA 0.00 0.01 0.45 -0.75 4.35 4.05 3fk7A1 LEU 166 HB2 0.00 0.13 0.08 -0.04 1.64 1.81 3fk7A1 LEU 166 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 3fk7A1 LEU 166 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 3fk7A1 LEU 166 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 3fk7A1 LEU 166 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 3fk7A1 PRO 167 HA -0.00 0.19 0.59 -0.51 4.44 4.72 3fk7A1 PRO 167 HB2 -0.00 -0.10 0.09 -0.04 2.28 2.22 3fk7A1 PRO 167 HB3 0.00 0.09 0.15 -0.04 2.02 2.22 3fk7A1 PRO 167 HG2 -0.00 -0.13 0.09 -0.04 2.03 1.95 3fk7A1 PRO 167 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 3fk7A1 PRO 167 HD2 0.00 0.01 0.23 -0.04 3.68 3.89 3fk7A1 PRO 167 HD3 0.00 0.31 0.27 -0.04 3.65 4.18 3fk7A1 PRO 168 HA -0.00 0.14 0.25 -0.51 4.44 4.32 3fk7A1 PRO 168 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.25 3fk7A1 PRO 168 HB3 -0.00 0.10 0.10 -0.04 2.02 2.18 3fk7A1 PRO 168 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.06 3fk7A1 PRO 168 HG3 -0.00 0.10 0.10 -0.04 2.03 2.19 3fk7A1 PRO 168 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 3fk7A1 PRO 168 HD3 -0.00 0.23 0.24 -0.04 3.65 4.08 3fk7A1 LEU 169 H -0.00 0.16 0.02 -0.55 8.37 8.00 3fk7A1 LEU 169 HA -0.01 0.12 0.56 -0.75 4.35 4.27 3fk7A1 LEU 169 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.66 3fk7A1 LEU 169 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 3fk7A1 LEU 169 HG -0.00 -0.05 0.06 -0.04 1.64 1.61 3fk7A1 LEU 169 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 3fk7A1 LEU 169 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 3fk7A1 LEU 170 H -0.00 0.09 -0.25 -0.55 8.37 7.66 3fk7A1 LEU 170 HA -0.01 0.05 0.38 -0.75 4.35 4.01 3fk7A1 LEU 170 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.63 3fk7A1 LEU 170 HB3 -0.00 0.15 0.06 -0.04 1.64 1.81 3fk7A1 LEU 170 HG -0.00 0.04 -0.18 -0.04 1.64 1.46 3fk7A1 LEU 170 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 3fk7A1 LEU 170 HD23 0.00 0.01 0.01 -0.04 0.89 0.86 3fk7A1 ARG 171 H -0.00 0.61 -0.13 -0.55 8.46 8.38 3fk7A1 ARG 171 HA -0.00 0.03 0.38 -0.75 4.34 4.00 3fk7A1 ARG 171 HB2 -0.00 0.12 -0.06 -0.04 1.90 1.92 3fk7A1 ARG 171 HB3 -0.00 0.01 0.06 -0.04 1.80 1.82 3fk7A1 ARG 171 HG2 -0.00 -0.05 -0.28 -0.04 1.67 1.30 3fk7A1 ARG 171 HG3 0.00 0.00 -0.03 -0.04 1.67 1.60 3fk7A1 ARG 171 HD2 -0.00 -0.03 -0.06 -0.04 3.22 3.09 3fk7A1 ARG 171 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 3fk7A1 GLU 172 H -0.00 0.56 -0.11 -0.55 8.60 8.50 3fk7A1 GLU 172 HA -0.01 0.02 0.44 -0.75 4.29 3.99 3fk7A1 GLU 172 HB2 -0.01 0.03 0.14 -0.04 2.09 2.22 3fk7A1 GLU 172 HB3 -0.01 0.06 0.18 -0.04 1.99 2.18 3fk7A1 GLU 172 HG2 -0.01 -0.02 -0.14 -0.04 2.34 2.14 3fk7A1 GLU 172 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 3fk7A1 ALA 173 H -0.01 0.73 -0.15 -0.55 8.40 8.42 3fk7A1 ALA 173 HA -0.02 -0.03 0.49 -0.75 4.34 4.03 3fk7A1 ALA 173 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 3fk7A1 LEU 174 H -0.01 0.70 -0.04 -0.55 8.37 8.48 3fk7A1 LEU 174 HA -0.03 -0.01 0.52 -0.75 4.35 4.08 3fk7A1 LEU 174 HB2 -0.00 0.15 0.15 -0.04 1.64 1.90 3fk7A1 LEU 174 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 3fk7A1 LEU 174 HG -0.01 0.13 0.08 -0.04 1.64 1.79 3fk7A1 LEU 174 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 3fk7A1 LEU 174 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 3fk7A1 GLN 175 H -0.01 0.52 -0.20 -0.55 8.47 8.24 3fk7A1 GLN 175 HA -0.00 0.02 0.52 -0.75 4.36 4.14 3fk7A1 GLN 175 HB2 -0.01 0.06 0.24 -0.04 2.15 2.40 3fk7A1 GLN 175 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.97 3fk7A1 GLN 175 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 3fk7A1 GLN 175 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 3fk7A1 GLN 175 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3fk7A1 GLN 175 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 3fk7A1 ILE 176 H -0.01 0.64 -0.02 -0.55 8.25 8.30 3fk7A1 ILE 176 HA -0.01 -0.03 0.33 -0.75 4.18 3.71 3fk7A1 ILE 176 HB -0.02 0.14 0.21 -0.04 1.89 2.18 3fk7A1 ILE 176 HG12 -0.02 -0.07 0.04 -0.04 1.49 1.40 3fk7A1 ILE 176 HG13 -0.01 0.13 0.09 -0.04 1.21 1.37 3fk7A1 ILE 176 HG23 -0.03 -0.03 -0.09 -0.04 0.93 0.74 3fk7A1 ILE 176 HD13 -0.02 -0.03 -0.04 -0.04 0.88 0.74 3fk7A1 MET 177 H -0.03 0.45 -0.25 -0.55 8.47 8.09 3fk7A1 MET 177 HA -0.03 -0.07 0.32 -0.75 4.52 3.99 3fk7A1 MET 177 HB2 -0.07 0.11 0.14 -0.04 2.15 2.30 3fk7A1 MET 177 HB3 -0.09 -0.03 -0.01 -0.04 2.03 1.86 3fk7A1 MET 177 HG2 -0.04 -0.10 0.01 -0.04 2.63 2.46 3fk7A1 MET 177 HG3 -0.04 0.16 0.04 -0.04 2.56 2.68 3fk7A1 MET 177 HE3 -0.11 -0.01 -0.02 -0.04 2.10 1.93 3fk7A1 ASP 178 H -0.02 0.47 -0.12 -0.55 8.40 8.18 3fk7A1 ASP 178 HA -0.01 0.11 0.61 -0.75 4.63 4.59 3fk7A1 ASP 178 HB2 0.00 0.10 0.16 -0.04 2.71 2.93 3fk7A1 ASP 178 HB3 0.02 -0.05 0.07 -0.04 2.70 2.70 3fk7A1 SER 179 H -0.01 0.37 -0.24 -0.55 8.46 8.03 3fk7A1 SER 179 HA 0.00 -0.00 0.30 -0.75 4.49 4.04 3fk7A1 SER 179 HB2 -0.00 -0.11 0.07 -0.04 3.95 3.88 3fk7A1 SER 179 HB3 -0.00 0.04 0.10 -0.04 3.93 4.03 3fk7A1 ASP 180 H -0.00 0.28 -0.54 -0.55 8.40 7.58 3fk7A1 ASP 180 HA 0.00 0.19 0.49 -0.75 4.63 4.56 3fk7A1 ASP 180 HB2 0.01 -0.13 0.24 -0.04 2.71 2.78 3fk7A1 ASP 180 HB3 0.01 0.16 -0.12 -0.04 2.70 2.71 3fk7A1 ASP 181 H 0.00 0.08 0.18 -0.55 8.40 8.12 3fk7A1 ASP 181 HA 0.00 0.28 0.63 -0.75 4.63 4.79 3fk7A1 ASP 181 HB2 -0.02 0.07 0.20 -0.04 2.71 2.92 3fk7A1 ASP 181 HB3 -0.01 0.07 0.13 -0.04 2.70 2.85 3fk7A1 GLY 182 H 0.01 0.03 -0.41 -0.55 8.43 7.51 3fk7A1 GLY 182 HA2 0.02 0.08 0.31 -0.51 4.01 3.90 3fk7A1 GLY 182 HA3 -0.00 0.30 0.80 -0.51 4.01 4.59 3fk7A1 GLU 183 H 0.03 0.09 -0.10 -0.55 8.60 8.07 3fk7A1 GLU 183 HA 0.15 0.12 0.18 -0.75 4.29 4.00 3fk7A1 GLU 183 HB2 0.03 0.08 0.05 -0.04 2.09 2.21 3fk7A1 GLU 183 HB3 0.05 -0.01 0.04 -0.04 1.99 2.04 3fk7A1 GLU 183 HG2 0.13 -0.03 -0.14 -0.04 2.34 2.26 3fk7A1 GLU 183 HG3 0.18 0.02 0.03 -0.04 2.34 2.53 3fk7A1 GLN 184 H 0.06 0.07 -0.15 -0.55 8.47 7.90 3fk7A1 GLN 184 HA 0.07 0.10 0.43 -0.75 4.36 4.20 3fk7A1 GLN 184 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 3fk7A1 GLN 184 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 3fk7A1 GLN 184 HG2 0.03 -0.01 0.00 -0.04 2.40 2.38 3fk7A1 GLN 184 HG3 0.03 0.01 0.02 -0.04 2.39 2.40 3fk7A1 GLN 184 HE21 0.00 0.06 -0.03 -0.04 6.97 6.97 3fk7A1 GLN 184 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.58 3fk7A1 ALA 185 H 0.07 0.11 -0.21 -0.55 8.40 7.83 3fk7A1 ALA 185 HA 0.07 0.05 0.39 -0.75 4.34 4.09 3fk7A1 ALA 185 HB3 0.07 0.06 0.07 -0.04 1.41 1.56 3fk7A1 PHE 186 H 0.26 0.56 -0.10 -0.55 8.34 8.51 3fk7A1 PHE 186 HA 0.30 0.03 0.40 -0.75 4.62 4.59 3fk7A1 PHE 186 HB2 -0.03 0.03 0.03 -0.04 3.15 3.15 3fk7A1 PHE 186 HB3 0.03 0.04 0.10 -0.04 3.06 3.19 3fk7A1 PHE 186 HD2 -0.14 0.03 -0.03 -0.04 7.28 7.10 3fk7A1 PHE 186 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 3fk7A1 PHE 186 HZ 0.08 -0.03 -0.24 -0.04 7.32 7.09 3fk7A1 LEU 187 H 0.12 0.56 -0.16 -0.55 8.37 8.35 3fk7A1 LEU 187 HA -0.37 0.00 0.39 -0.75 4.35 3.61 3fk7A1 LEU 187 HB2 0.03 0.09 0.16 -0.04 1.64 1.89 3fk7A1 LEU 187 HB3 -0.04 -0.05 0.04 -0.04 1.64 1.55 3fk7A1 LEU 187 HG 0.20 0.11 0.08 -0.04 1.64 1.99 3fk7A1 LEU 187 HD13 0.06 -0.02 -0.03 -0.04 0.93 0.91 3fk7A1 LEU 187 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 3fk7A1 HIS 188 H 0.11 0.52 -0.15 -0.55 8.41 8.35 3fk7A1 HIS 188 HA -0.07 0.00 0.50 -0.75 4.63 4.31 3fk7A1 HIS 188 HB2 -0.02 0.01 0.11 -0.04 3.26 3.32 3fk7A1 HIS 188 HB3 0.00 0.13 0.18 -0.04 3.20 3.47 3fk7A1 HIS 188 HD2 -0.04 0.03 -0.27 -0.04 6.97 6.64 3fk7A1 HIS 188 HE1 -0.03 0.00 -0.02 -0.04 7.75 7.66 3fk7A1 GLY 189 H 0.12 0.60 -0.10 -0.55 8.43 8.51 3fk7A1 GLY 189 HA2 -0.20 0.00 0.45 -0.51 4.01 3.75 3fk7A1 GLY 189 HA3 -0.25 0.09 0.30 -0.51 4.01 3.64 3fk7A1 LEU 190 H -0.27 0.63 -0.07 -0.55 8.37 8.11 3fk7A1 LEU 190 HA -0.33 0.01 0.50 -0.75 4.35 3.77 3fk7A1 LEU 190 HB2 -0.38 0.05 0.10 -0.04 1.64 1.38 3fk7A1 LEU 190 HB3 -0.34 0.11 0.16 -0.04 1.64 1.54 3fk7A1 LEU 190 HG -0.12 -0.04 -0.19 -0.04 1.64 1.24 3fk7A1 LEU 190 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 3fk7A1 LEU 190 HD23 -0.16 0.01 0.02 -0.04 0.89 0.72 3fk7A1 GLU 191 H -0.24 0.54 -0.18 -0.55 8.60 8.17 3fk7A1 GLU 191 HA -0.16 -0.01 0.52 -0.75 4.29 3.89 3fk7A1 GLU 191 HB2 -0.16 0.21 0.17 -0.04 2.09 2.27 3fk7A1 GLU 191 HB3 -0.22 0.05 0.05 -0.04 1.99 1.83 3fk7A1 GLU 191 HG2 -0.10 0.01 0.00 -0.04 2.34 2.22 3fk7A1 GLU 191 HG3 -0.12 -0.05 0.01 -0.04 2.34 2.14 3fk7A1 SER 192 H -0.36 0.65 -0.03 -0.55 8.46 8.18 3fk7A1 SER 192 HA -0.23 -0.01 0.57 -0.75 4.49 4.08 3fk7A1 SER 192 HB2 -0.29 0.12 0.16 -0.04 3.95 3.90 3fk7A1 SER 192 HB3 -0.20 -0.05 0.04 -0.04 3.93 3.67 3fk7A1 LEU 193 H -0.37 0.59 -0.13 -0.55 8.37 7.92 3fk7A1 LEU 193 HA -0.50 -0.00 0.46 -0.75 4.35 3.55 3fk7A1 LEU 193 HB2 -0.33 0.20 0.20 -0.04 1.64 1.67 3fk7A1 LEU 193 HB3 -0.52 -0.06 -0.04 -0.04 1.64 0.98 3fk7A1 LEU 193 HG -0.39 0.09 0.05 -0.04 1.64 1.34 3fk7A1 LEU 193 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.65 3fk7A1 LEU 193 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.71 3fk7A1 ILE 194 H -0.25 0.50 -0.15 -0.55 8.25 7.80 3fk7A1 ILE 194 HA 0.12 -0.02 0.40 -0.75 4.18 3.93 3fk7A1 ILE 194 HB -0.08 0.12 0.20 -0.04 1.89 2.08 3fk7A1 ILE 194 HG12 0.23 -0.07 0.06 -0.04 1.49 1.67 3fk7A1 ILE 194 HG13 0.04 0.08 0.07 -0.04 1.21 1.36 3fk7A1 ILE 194 HG23 -0.03 -0.03 -0.06 -0.04 0.93 0.77 3fk7A1 ILE 194 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 3fk7A1 ARG 195 H -0.14 0.71 -0.04 -0.55 8.46 8.44 3fk7A1 ARG 195 HA 0.01 -0.02 0.50 -0.75 4.34 4.08 3fk7A1 ARG 195 HB2 -0.11 0.12 0.17 -0.04 1.90 2.04 3fk7A1 ARG 195 HB3 -0.05 -0.05 0.04 -0.04 1.80 1.69 3fk7A1 ARG 195 HG2 -0.06 -0.06 0.05 -0.04 1.67 1.56 3fk7A1 ARG 195 HG3 -0.09 0.07 0.08 -0.04 1.67 1.69 3fk7A1 ARG 195 HD2 -0.14 0.02 -0.12 -0.04 3.22 2.94 3fk7A1 ARG 195 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 3fk7A1 GLY 196 H -0.18 0.56 -0.22 -0.55 8.43 8.04 3fk7A1 GLY 196 HA2 -0.01 0.00 0.53 -0.51 4.01 4.02 3fk7A1 GLY 196 HA3 -0.11 0.09 0.31 -0.51 4.01 3.79 3fk7A1 PHE 197 H -0.18 0.62 0.00 -0.55 8.34 8.22 3fk7A1 PHE 197 HA 0.12 0.02 0.54 -0.75 4.62 4.55 3fk7A1 PHE 197 HB2 0.52 0.08 0.13 -0.04 3.15 3.84 3fk7A1 PHE 197 HB3 0.19 -0.06 0.04 -0.04 3.06 3.18 3fk7A1 PHE 197 HD2 0.24 -0.05 -0.01 -0.04 7.28 7.43 3fk7A1 PHE 197 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 3fk7A1 PHE 197 HZ 0.03 0.02 0.07 -0.04 7.32 7.40 3fk7A1 GLU 198 H 0.45 0.53 -0.14 -0.55 8.60 8.89 3fk7A1 GLU 198 HA 0.53 0.00 0.43 -0.75 4.29 4.50 3fk7A1 GLU 198 HB2 0.18 0.18 0.23 -0.04 2.09 2.63 3fk7A1 GLU 198 HB3 0.17 -0.01 -0.05 -0.04 1.99 2.05 3fk7A1 GLU 198 HG2 0.50 -0.06 0.06 -0.04 2.34 2.80 3fk7A1 GLU 198 HG3 0.20 0.10 0.07 -0.04 2.34 2.68 3fk7A1 VAL 199 H 0.11 0.52 -0.08 -0.55 8.24 8.23 3fk7A1 VAL 199 HA 0.05 0.02 0.41 -0.75 4.13 3.86 3fk7A1 VAL 199 HB 0.04 0.09 0.16 -0.04 2.12 2.37 3fk7A1 VAL 199 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 3fk7A1 VAL 199 HG23 0.02 0.05 0.08 -0.04 0.95 1.06 3fk7A1 GLN 200 H 0.10 0.51 -0.23 -0.55 8.47 8.29 3fk7A1 GLN 200 HA 0.03 0.01 0.47 -0.75 4.36 4.12 3fk7A1 GLN 200 HB2 0.11 0.10 0.21 -0.04 2.15 2.53 3fk7A1 GLN 200 HB3 0.05 -0.08 0.04 -0.04 2.02 1.98 3fk7A1 GLN 200 HG2 0.06 -0.06 0.04 -0.04 2.40 2.40 3fk7A1 GLN 200 HG3 0.08 0.12 0.11 -0.04 2.39 2.66 3fk7A1 GLN 200 HE21 0.14 -0.03 -0.04 -0.04 6.97 7.00 3fk7A1 GLN 200 HE22 0.08 -0.02 -0.01 -0.04 7.69 7.70 3fk7A1 LEU 201 H -0.00 0.71 -0.02 -0.55 8.37 8.51 3fk7A1 LEU 201 HA -0.25 -0.03 0.39 -0.75 4.35 3.70 3fk7A1 LEU 201 HB2 -0.61 -0.03 0.10 -0.04 1.64 1.05 3fk7A1 LEU 201 HB3 -0.13 0.07 0.15 -0.04 1.64 1.69 3fk7A1 LEU 201 HG -0.30 0.02 -0.09 -0.04 1.64 1.23 3fk7A1 LEU 201 HD13 -1.04 -0.03 -0.14 -0.04 0.93 -0.32 3fk7A1 LEU 201 HD23 -0.57 0.02 0.00 -0.04 0.89 0.30 3fk7A1 THR 202 H 0.01 0.58 -0.22 -0.55 8.28 8.10 3fk7A1 THR 202 HA -0.02 0.07 0.37 -0.75 4.39 4.05 3fk7A1 THR 202 HB 0.03 0.08 0.11 -0.04 4.32 4.50 3fk7A1 THR 202 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 3fk7A1 ALA 203 H -0.00 0.56 -0.12 -0.55 8.40 8.28 3fk7A1 ALA 203 HA -0.01 -0.04 0.37 -0.75 4.34 3.92 3fk7A1 ALA 203 HB3 0.00 -0.00 0.13 -0.04 1.41 1.49 3fk7A1 LEU 204 H -0.04 0.49 -0.14 -0.55 8.37 8.13 3fk7A1 LEU 204 HA -0.03 0.02 0.54 -0.75 4.35 4.12 3fk7A1 LEU 204 HB2 -0.09 0.07 0.20 -0.04 1.64 1.78 3fk7A1 LEU 204 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 3fk7A1 LEU 204 HG -0.04 0.13 0.09 -0.04 1.64 1.77 3fk7A1 LEU 204 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.81 3fk7A1 LEU 204 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 3fk7A1 LEU 205 H -0.08 0.71 0.07 -0.55 8.37 8.52 3fk7A1 LEU 205 HA -0.05 0.00 0.39 -0.75 4.35 3.94 3fk7A1 LEU 205 HB2 -0.07 0.02 0.17 -0.04 1.64 1.72 3fk7A1 LEU 205 HB3 -0.06 -0.09 0.21 -0.04 1.64 1.66 3fk7A1 LEU 205 HG -0.17 0.11 0.18 -0.04 1.64 1.71 3fk7A1 LEU 205 HD13 -0.15 -0.03 0.04 -0.04 0.93 0.74 3fk7A1 LEU 205 HD23 -0.11 0.01 0.05 -0.04 0.89 0.80 3fk7A1 GLN 206 H -0.03 0.61 -0.92 -0.55 8.47 7.59 3fk7A1 GLN 206 HA -0.02 0.03 0.25 -0.75 4.36 3.87 3fk7A1 GLN 206 HB2 -0.01 0.24 -0.00 -0.04 2.15 2.33 3fk7A1 GLN 206 HB3 -0.01 -0.13 0.07 -0.04 2.02 1.92 3fk7A1 GLN 206 HG2 -0.01 -0.09 0.12 -0.04 2.40 2.38 3fk7A1 GLN 206 HG3 -0.01 0.16 -0.14 -0.04 2.39 2.36 3fk7A1 GLN 206 HE21 0.00 -0.08 -0.03 -0.04 6.97 6.83 3fk7A1 GLN 206 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65