============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 14 0.840 49.794 2.140 38.507 -99.200 -91.000 TYR 29 0.840 24.720 14.277 37.964 -99.200 -91.000 TRP 34 1.040 24.588 5.816 32.227 -99.200 -91.000 TRP6 34 1.020 26.936 6.123 32.248 -99.200 -91.000 TYR 38 0.840 38.177 3.770 31.819 -99.200 -91.000 PHE 90 1.000 29.295 23.092 29.071 -99.200 -91.000 PHE 100 1.000 33.318 23.259 47.754 -99.200 -91.000 PHE 137 1.000 24.117 15.161 33.257 -99.200 -91.000 TYR 142 0.840 17.481 23.624 25.722 -99.200 -91.000 TYR 150 0.840 13.561 14.020 27.225 -99.200 -91.000 PHE 161 1.000 15.156 26.111 32.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f7yB1 LYS 5 HA 0.22 0.02 0.37 -0.75 4.32 4.17 2f7yB1 LYS 5 HB2 0.09 0.06 0.16 -0.04 1.87 2.13 2f7yB1 LYS 5 HB3 0.09 -0.01 -0.07 -0.04 1.79 1.76 2f7yB1 LYS 5 HG2 0.08 0.01 -0.01 -0.04 1.46 1.50 2f7yB1 LYS 5 HG3 0.09 -0.13 0.08 -0.04 1.46 1.46 2f7yB1 LYS 5 HD2 0.04 -0.10 0.01 -0.04 1.69 1.60 2f7yB1 LYS 5 HD3 0.05 0.05 0.04 -0.04 1.68 1.78 2f7yB1 LYS 5 HE2 0.04 0.45 -0.01 -0.04 2.99 3.43 2f7yB1 LYS 5 HE3 0.04 -0.13 -0.06 -0.04 2.99 2.81 2f7yB1 ILE 6 H 0.37 0.33 0.15 -0.55 8.25 8.56 2f7yB1 ILE 6 HA 0.12 0.26 1.10 -0.75 4.18 4.91 2f7yB1 ILE 6 HB 0.30 -0.11 -0.02 -0.04 1.89 2.01 2f7yB1 ILE 6 HG12 0.36 -0.05 -0.12 -0.04 1.49 1.64 2f7yB1 ILE 6 HG13 -0.51 -0.04 -0.11 -0.04 1.21 0.51 2f7yB1 ILE 6 HG23 0.03 0.02 -0.10 -0.04 0.93 0.83 2f7yB1 ILE 6 HD13 -0.00 0.03 -0.17 -0.04 0.88 0.69 2f7yB1 GLY 7 H 0.09 0.64 0.46 -0.55 8.43 9.07 2f7yB1 GLY 7 HA2 0.11 0.17 0.91 -0.51 4.01 4.68 2f7yB1 GLY 7 HA3 0.07 0.03 0.39 -0.51 4.01 3.99 2f7yB1 ILE 8 H 0.11 0.77 0.33 -0.55 8.25 8.91 2f7yB1 ILE 8 HA 0.11 0.32 1.01 -0.75 4.18 4.86 2f7yB1 ILE 8 HB 0.30 -0.08 0.04 -0.04 1.89 2.12 2f7yB1 ILE 8 HG12 0.15 0.01 -0.13 -0.04 1.49 1.48 2f7yB1 ILE 8 HG13 0.20 0.04 -0.75 -0.04 1.21 0.66 2f7yB1 ILE 8 HG23 0.22 -0.02 -0.13 -0.04 0.93 0.96 2f7yB1 ILE 8 HD13 0.30 -0.01 -0.14 -0.04 0.88 0.99 2f7yB1 VAL 9 H 0.05 0.72 0.31 -0.55 8.24 8.78 2f7yB1 VAL 9 HA -0.09 0.34 1.25 -0.75 4.13 4.87 2f7yB1 VAL 9 HB -0.00 -0.10 0.08 -0.04 2.12 2.06 2f7yB1 VAL 9 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 2f7yB1 VAL 9 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 2f7yB1 THR 10 H -0.11 0.56 0.33 -0.55 8.28 8.51 2f7yB1 THR 10 HA 0.04 0.21 1.10 -0.75 4.39 4.99 2f7yB1 THR 10 HB 0.07 0.01 0.21 -0.04 4.32 4.57 2f7yB1 THR 10 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 2f7yB1 VAL 11 H 0.02 0.66 0.28 -0.55 8.24 8.65 2f7yB1 VAL 11 HA -0.00 0.31 0.87 -0.75 4.13 4.56 2f7yB1 VAL 11 HB 0.01 -0.07 -0.03 -0.04 2.12 1.99 2f7yB1 VAL 11 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 2f7yB1 VAL 11 HG23 -0.00 0.03 -0.17 -0.04 0.95 0.77 2f7yB1 SER 12 H 0.02 0.62 0.19 -0.55 8.46 8.75 2f7yB1 SER 12 HA 0.02 0.07 0.95 -0.75 4.49 4.78 2f7yB1 SER 12 HB2 0.03 -0.10 0.10 -0.04 3.95 3.94 2f7yB1 SER 12 HB3 0.05 -0.00 -0.14 -0.04 3.93 3.79 2f7yB1 ASP 13 H 0.01 0.09 0.11 -0.55 8.40 8.06 2f7yB1 ASP 13 HA 0.02 0.30 1.09 -0.75 4.63 5.29 2f7yB1 ASP 13 HB2 0.01 -0.05 0.07 -0.04 2.71 2.70 2f7yB1 ASP 13 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 2f7yB1 ARG 14 H 0.05 0.04 -0.20 -0.55 8.46 7.79 2f7yB1 ARG 14 HA 0.08 0.09 0.65 -0.75 4.34 4.41 2f7yB1 ARG 14 HB2 0.20 0.12 -0.03 -0.04 1.90 2.14 2f7yB1 ARG 14 HB3 0.28 -0.09 0.07 -0.04 1.80 2.02 2f7yB1 ARG 14 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.48 2f7yB1 ARG 14 HG3 -0.06 0.00 -0.00 -0.04 1.67 1.57 2f7yB1 ARG 14 HD2 -0.34 -0.01 0.04 -0.04 3.22 2.86 2f7yB1 ARG 14 HD3 -0.21 0.00 0.00 -0.04 3.22 2.97 2f7yB1 ALA 15 H 0.06 0.12 -0.09 -0.55 8.40 7.95 2f7yB1 ALA 15 HA 0.07 0.11 0.14 -0.75 4.34 3.92 2f7yB1 ALA 15 HB3 0.15 0.04 0.12 -0.04 1.41 1.69 2f7yB1 GLY 18 HA2 0.02 -0.04 0.29 -0.51 4.01 3.77 2f7yB1 GLY 18 HA3 -0.02 0.09 -0.47 -0.51 4.01 3.10 2f7yB1 ILE 19 H -0.36 0.08 -0.23 -0.55 8.25 7.19 2f7yB1 ILE 19 HA -0.16 0.16 0.49 -0.75 4.18 3.91 2f7yB1 ILE 19 HB -0.56 -0.04 -0.08 -0.04 1.89 1.17 2f7yB1 ILE 19 HG12 -0.20 0.00 -0.01 -0.04 1.49 1.24 2f7yB1 ILE 19 HG13 -0.24 0.04 -0.04 -0.04 1.21 0.94 2f7yB1 ILE 19 HG23 -0.14 0.00 0.02 -0.04 0.93 0.78 2f7yB1 ILE 19 HD13 -0.66 -0.04 0.03 -0.04 0.88 0.16 2f7yB1 TYR 20 H -0.37 0.13 -0.22 -0.55 8.29 7.27 2f7yB1 TYR 20 HA 0.01 0.02 0.32 -0.75 4.56 4.16 2f7yB1 TYR 20 HB2 0.02 0.06 -0.03 -0.04 3.06 3.07 2f7yB1 TYR 20 HB3 0.01 -0.00 0.08 -0.04 2.98 3.03 2f7yB1 TYR 20 HD2 0.01 0.11 0.01 -0.04 7.15 7.24 2f7yB1 TYR 20 HE2 0.01 -0.09 0.01 -0.04 6.85 6.75 2f7yB1 GLU 21 H 0.14 0.05 0.15 -0.55 8.60 8.39 2f7yB1 GLU 21 HA 0.04 0.14 0.54 -0.75 4.29 4.25 2f7yB1 GLU 21 HB2 0.03 0.07 0.10 -0.04 2.09 2.26 2f7yB1 GLU 21 HB3 0.06 -0.04 0.13 -0.04 1.99 2.10 2f7yB1 GLU 21 HG2 0.03 -0.14 -0.35 -0.04 2.34 1.83 2f7yB1 GLU 21 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 2f7yB1 ASP 22 H 0.01 0.20 0.05 -0.55 8.40 8.11 2f7yB1 ASP 22 HA 0.06 0.14 0.86 -0.75 4.63 4.95 2f7yB1 ASP 22 HB2 0.12 0.21 -0.13 -0.04 2.71 2.86 2f7yB1 ASP 22 HB3 0.05 0.08 0.10 -0.04 2.70 2.90 2f7yB1 ILE 23 H 0.03 0.27 0.03 -0.55 8.25 8.03 2f7yB1 ILE 23 HA 0.00 0.08 0.29 -0.75 4.18 3.80 2f7yB1 ILE 23 HB 0.00 0.03 0.09 -0.04 1.89 1.97 2f7yB1 ILE 23 HG12 0.02 -0.01 0.11 -0.04 1.49 1.56 2f7yB1 ILE 23 HG13 0.01 0.07 -0.03 -0.04 1.21 1.22 2f7yB1 ILE 23 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 2f7yB1 ILE 23 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 2f7yB1 SER 24 H 0.03 0.05 -0.18 -0.55 8.46 7.82 2f7yB1 SER 24 HA 0.02 0.12 0.49 -0.75 4.49 4.38 2f7yB1 SER 24 HB2 0.06 -0.09 0.07 -0.04 3.95 3.95 2f7yB1 SER 24 HB3 0.05 0.09 -0.02 -0.04 3.93 4.01 2f7yB1 GLY 25 H 0.07 0.06 -0.15 -0.55 8.43 7.86 2f7yB1 GLY 25 HA2 0.10 0.09 0.24 -0.51 4.01 3.94 2f7yB1 GLY 25 HA3 0.06 0.07 0.25 -0.51 4.01 3.89 2f7yB1 LYS 26 H -0.01 0.44 -0.21 -0.55 8.42 8.08 2f7yB1 LYS 26 HA -0.04 0.10 0.44 -0.75 4.32 4.07 2f7yB1 LYS 26 HB2 -0.04 0.05 0.05 -0.04 1.87 1.89 2f7yB1 LYS 26 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.72 2f7yB1 LYS 26 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.40 2f7yB1 LYS 26 HG3 -0.07 0.03 -0.00 -0.04 1.46 1.38 2f7yB1 LYS 26 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 2f7yB1 LYS 26 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.54 2f7yB1 LYS 26 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2f7yB1 LYS 26 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.89 2f7yB1 ALA 27 H -0.01 0.50 -0.06 -0.55 8.40 8.29 2f7yB1 ALA 27 HA -0.03 0.00 0.45 -0.75 4.34 4.01 2f7yB1 ALA 27 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2f7yB1 ILE 28 H 0.01 0.37 -0.42 -0.55 8.25 7.66 2f7yB1 ILE 28 HA -0.03 0.04 0.39 -0.75 4.18 3.84 2f7yB1 ILE 28 HB 0.07 0.10 0.07 -0.04 1.89 2.10 2f7yB1 ILE 28 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.39 2f7yB1 ILE 28 HG13 0.03 0.04 -0.06 -0.04 1.21 1.17 2f7yB1 ILE 28 HG23 0.05 0.00 -0.14 -0.04 0.93 0.80 2f7yB1 ILE 28 HD13 0.07 -0.01 -0.24 -0.04 0.88 0.65 2f7yB1 ILE 29 H 0.05 0.44 -0.08 -0.55 8.25 8.10 2f7yB1 ILE 29 HA 0.32 0.04 0.28 -0.75 4.18 4.06 2f7yB1 ILE 29 HB 0.03 0.02 0.19 -0.04 1.89 2.09 2f7yB1 ILE 29 HG12 0.22 0.00 0.00 -0.04 1.49 1.68 2f7yB1 ILE 29 HG13 0.16 0.01 0.02 -0.04 1.21 1.35 2f7yB1 ILE 29 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 2f7yB1 ILE 29 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.65 2f7yB1 ASP 30 H -0.00 0.71 -0.12 -0.55 8.40 8.45 2f7yB1 ASP 30 HA 0.01 0.04 0.40 -0.75 4.63 4.33 2f7yB1 ASP 30 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 2f7yB1 ASP 30 HB3 -0.05 -0.03 -0.04 -0.04 2.70 2.54 2f7yB1 THR 31 H -0.12 0.49 -0.23 -0.55 8.28 7.86 2f7yB1 THR 31 HA -0.36 0.00 0.41 -0.75 4.39 3.69 2f7yB1 THR 31 HB -0.28 0.12 0.15 -0.04 4.32 4.27 2f7yB1 THR 31 HG23 -0.82 -0.01 -0.13 -0.04 1.22 0.22 2f7yB1 LEU 32 H -0.26 0.57 -0.07 -0.55 8.37 8.06 2f7yB1 LEU 32 HA -0.58 -0.00 0.35 -0.75 4.35 3.36 2f7yB1 LEU 32 HB2 -0.37 0.08 0.05 -0.04 1.64 1.36 2f7yB1 LEU 32 HB3 -1.16 -0.01 -0.03 -0.04 1.64 0.40 2f7yB1 LEU 32 HG -0.27 0.09 0.03 -0.04 1.64 1.45 2f7yB1 LEU 32 HD13 -0.34 -0.02 -0.15 -0.04 0.93 0.39 2f7yB1 LEU 32 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.50 2f7yB1 ASN 33 H 0.05 0.42 -0.34 -0.55 8.53 8.12 2f7yB1 ASN 33 HA 0.29 0.05 0.45 -0.75 4.76 4.79 2f7yB1 ASN 33 HB2 0.08 0.08 0.18 -0.04 2.88 3.18 2f7yB1 ASN 33 HB3 0.07 -0.06 -0.07 -0.04 2.79 2.69 2f7yB1 ASN 33 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.91 2f7yB1 ASN 33 HD22 0.07 -0.07 -0.08 -0.04 7.74 7.62 2f7yB1 ASP 34 H -0.14 0.39 -0.15 -0.55 8.40 7.95 2f7yB1 ASP 34 HA -0.01 0.01 0.57 -0.75 4.63 4.44 2f7yB1 ASP 34 HB2 -0.22 0.09 0.16 -0.04 2.71 2.70 2f7yB1 ASP 34 HB3 -0.03 -0.07 -0.01 -0.04 2.70 2.54 2f7yB1 TYR 35 H -0.27 0.54 -0.05 -0.55 8.29 7.96 2f7yB1 TYR 35 HA -0.13 -0.06 0.41 -0.75 4.56 4.03 2f7yB1 TYR 35 HB2 -0.50 0.15 0.17 -0.04 3.06 2.84 2f7yB1 TYR 35 HB3 -0.46 -0.08 -0.07 -0.04 2.98 2.33 2f7yB1 TYR 35 HD2 -0.90 -0.03 -0.11 -0.04 7.15 6.07 2f7yB1 TYR 35 HE2 -0.20 -0.03 -0.12 -0.04 6.85 6.46 2f7yB1 LEU 36 H -0.02 0.51 -0.06 -0.55 8.37 8.25 2f7yB1 LEU 36 HA 0.04 0.09 0.45 -0.75 4.35 4.18 2f7yB1 LEU 36 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 2f7yB1 LEU 36 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 2f7yB1 LEU 36 HG -0.18 -0.07 -0.03 -0.04 1.64 1.31 2f7yB1 LEU 36 HD13 -0.62 0.00 -0.08 -0.04 0.93 0.19 2f7yB1 LEU 36 HD23 0.09 -0.00 -0.14 -0.04 0.89 0.79 2f7yB1 THR 37 H 0.06 0.58 0.24 -0.55 8.28 8.62 2f7yB1 THR 37 HA 0.08 0.25 0.93 -0.75 4.39 4.90 2f7yB1 THR 37 HB 0.06 -0.05 0.12 -0.04 4.32 4.40 2f7yB1 THR 37 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.11 2f7yB1 SER 38 H 0.11 0.15 0.06 -0.55 8.46 8.23 2f7yB1 SER 38 HA 0.10 0.14 0.89 -0.75 4.49 4.87 2f7yB1 SER 38 HB2 0.12 0.12 0.08 -0.04 3.95 4.23 2f7yB1 SER 38 HB3 0.11 0.00 0.11 -0.04 3.93 4.10 2f7yB1 GLU 39 H 0.11 0.07 0.12 -0.55 8.60 8.36 2f7yB1 GLU 39 HA 0.14 0.07 0.42 -0.75 4.29 4.16 2f7yB1 GLU 39 HB2 0.08 -0.01 0.11 -0.04 2.09 2.22 2f7yB1 GLU 39 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 2f7yB1 GLU 39 HG2 0.03 0.02 0.01 -0.04 2.34 2.37 2f7yB1 GLU 39 HG3 0.06 -0.02 0.05 -0.04 2.34 2.38 2f7yB1 TRP 40 H 0.00 0.23 0.22 -0.55 7.97 7.88 2f7yB1 TRP 40 HA 0.03 0.20 0.59 -0.75 4.62 4.69 2f7yB1 TRP 40 HB2 0.05 0.02 0.00 -0.04 3.23 3.25 2f7yB1 TRP 40 HB3 0.05 0.09 -0.25 -0.04 3.23 3.07 2f7yB1 TRP 40 HD1 0.02 0.18 -0.04 -0.04 7.22 7.34 2f7yB1 TRP 40 HE1 -0.01 0.03 -0.14 -0.04 10.20 10.04 2f7yB1 TRP 40 HE3 0.04 0.01 -0.37 -0.04 7.59 7.24 2f7yB1 TRP 40 HZ2 -0.04 0.09 -0.04 -0.04 7.44 7.41 2f7yB1 TRP 40 HZ3 0.03 -0.00 -0.12 -0.04 7.13 7.00 2f7yB1 TRP 40 HH2 -0.01 -0.08 -0.06 -0.04 7.19 7.01 2f7yB1 GLU 41 H 0.25 0.34 0.14 -0.55 8.60 8.79 2f7yB1 GLU 41 HA -0.33 0.19 0.94 -0.75 4.29 4.34 2f7yB1 GLU 41 HB2 -0.04 -0.03 -0.09 -0.04 2.09 1.88 2f7yB1 GLU 41 HB3 0.04 0.04 0.12 -0.04 1.99 2.16 2f7yB1 GLU 41 HG2 -0.01 0.08 -0.35 -0.04 2.34 2.01 2f7yB1 GLU 41 HG3 -0.08 -0.02 -0.02 -0.04 2.34 2.19 2f7yB1 PRO 42 HA 0.35 0.26 0.65 -0.51 4.44 5.20 2f7yB1 PRO 42 HB2 0.04 -0.05 -0.03 -0.04 2.28 2.20 2f7yB1 PRO 42 HB3 0.23 0.02 0.04 -0.04 2.02 2.27 2f7yB1 PRO 42 HG2 -0.29 -0.02 0.10 -0.04 2.03 1.78 2f7yB1 PRO 42 HG3 -0.88 0.05 0.05 -0.04 2.03 1.21 2f7yB1 PRO 42 HD2 -0.33 0.06 0.25 -0.04 3.68 3.62 2f7yB1 PRO 42 HD3 -0.97 0.27 0.22 -0.04 3.65 3.13 2f7yB1 ILE 43 H 0.18 0.72 0.35 -0.55 8.25 8.95 2f7yB1 ILE 43 HA 0.08 0.13 0.91 -0.75 4.18 4.54 2f7yB1 ILE 43 HB 0.08 -0.04 0.11 -0.04 1.89 2.00 2f7yB1 ILE 43 HG12 0.05 0.00 -0.10 -0.04 1.49 1.40 2f7yB1 ILE 43 HG13 0.05 0.02 -0.21 -0.04 1.21 1.04 2f7yB1 ILE 43 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 2f7yB1 ILE 43 HD13 0.10 0.04 -0.18 -0.04 0.88 0.81 2f7yB1 TYR 44 H 0.17 0.20 0.08 -0.55 8.29 8.18 2f7yB1 TYR 44 HA 0.04 0.28 0.79 -0.75 4.56 4.92 2f7yB1 TYR 44 HB2 0.03 -0.02 -0.05 -0.04 3.06 2.98 2f7yB1 TYR 44 HB3 0.01 0.00 0.08 -0.04 2.98 3.03 2f7yB1 TYR 44 HD2 0.02 0.02 -0.07 -0.04 7.15 7.08 2f7yB1 TYR 44 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.71 2f7yB1 GLN 45 H -0.46 0.66 0.45 -0.55 8.47 8.58 2f7yB1 GLN 45 HA -0.40 0.09 0.64 -0.75 4.36 3.94 2f7yB1 GLN 45 HB2 -0.15 -0.01 0.03 -0.04 2.15 1.98 2f7yB1 GLN 45 HB3 -0.15 0.03 -0.06 -0.04 2.02 1.80 2f7yB1 GLN 45 HG2 -0.08 0.18 -0.24 -0.04 2.40 2.22 2f7yB1 GLN 45 HG3 -0.06 0.00 -0.11 -0.04 2.39 2.18 2f7yB1 GLN 45 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 2f7yB1 GLN 45 HE22 -0.05 -0.02 -0.03 -0.04 7.69 7.55 2f7yB1 VAL 46 H -0.28 0.19 0.22 -0.55 8.24 7.82 2f7yB1 VAL 46 HA -0.15 0.20 1.08 -0.75 4.13 4.51 2f7yB1 VAL 46 HB -0.01 0.06 -0.04 -0.04 2.12 2.09 2f7yB1 VAL 46 HG13 0.08 -0.02 0.06 -0.04 0.97 1.05 2f7yB1 VAL 46 HG23 0.00 0.00 0.06 -0.04 0.95 0.98 2f7yB1 ILE 47 H -0.03 0.50 0.40 -0.55 8.25 8.58 2f7yB1 ILE 47 HA -0.02 0.12 0.82 -0.75 4.18 4.35 2f7yB1 ILE 47 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 2f7yB1 ILE 47 HG12 -0.04 0.07 -0.20 -0.04 1.49 1.28 2f7yB1 ILE 47 HG13 -0.02 -0.02 -0.25 -0.04 1.21 0.89 2f7yB1 ILE 47 HG23 -0.05 -0.02 -0.33 -0.04 0.93 0.49 2f7yB1 ILE 47 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.53 2f7yB1 PRO 48 HA 0.01 0.41 0.56 -0.51 4.44 4.92 2f7yB1 PRO 48 HB2 0.00 -0.09 -0.13 -0.04 2.28 2.03 2f7yB1 PRO 48 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2f7yB1 PRO 48 HG2 0.00 -0.00 0.06 -0.04 2.03 2.04 2f7yB1 PRO 48 HG3 0.00 0.08 0.06 -0.04 2.03 2.14 2f7yB1 PRO 48 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 2f7yB1 PRO 48 HD3 -0.01 0.19 0.26 -0.04 3.65 4.04 2f7yB1 ASP 49 H 0.01 0.15 -0.08 -0.55 8.40 7.93 2f7yB1 ASP 49 HA 0.00 0.21 0.87 -0.75 4.63 4.96 2f7yB1 ASP 49 HB2 0.00 0.21 0.16 -0.04 2.71 3.04 2f7yB1 ASP 49 HB3 0.01 -0.03 -0.02 -0.04 2.70 2.61 2f7yB1 GLU 50 H -0.00 0.59 -0.32 -0.55 8.60 8.32 2f7yB1 GLU 50 HA 0.00 0.16 0.67 -0.75 4.29 4.38 2f7yB1 GLU 50 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 2f7yB1 GLU 50 HB3 -0.00 -0.14 0.01 -0.04 1.99 1.83 2f7yB1 GLU 50 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 2f7yB1 GLU 50 HG3 0.00 0.09 0.06 -0.04 2.34 2.45 2f7yB1 GLN 51 H -0.00 0.24 0.04 -0.55 8.47 8.20 2f7yB1 GLN 51 HA -0.00 0.09 0.24 -0.75 4.36 3.94 2f7yB1 GLN 51 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 2f7yB1 GLN 51 HB3 -0.00 0.01 0.02 -0.04 2.02 2.02 2f7yB1 GLN 51 HG2 -0.00 -0.00 -0.04 -0.04 2.40 2.31 2f7yB1 GLN 51 HG3 -0.00 0.08 -0.00 -0.04 2.39 2.42 2f7yB1 GLN 51 HE21 -0.00 0.04 -0.11 -0.04 6.97 6.86 2f7yB1 GLN 51 HE22 -0.00 0.03 -0.18 -0.04 7.69 7.49 2f7yB1 ASP 52 H -0.00 0.06 -0.24 -0.55 8.40 7.67 2f7yB1 ASP 52 HA -0.00 0.14 0.46 -0.75 4.63 4.48 2f7yB1 ASP 52 HB2 -0.00 -0.05 0.01 -0.04 2.71 2.63 2f7yB1 ASP 52 HB3 -0.00 0.07 -0.06 -0.04 2.70 2.67 2f7yB1 VAL 53 H -0.00 0.12 -0.14 -0.55 8.24 7.66 2f7yB1 VAL 53 HA -0.01 0.08 0.46 -0.75 4.13 3.90 2f7yB1 VAL 53 HB -0.01 0.12 0.12 -0.04 2.12 2.31 2f7yB1 VAL 53 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.93 2f7yB1 VAL 53 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 2f7yB1 ILE 54 H -0.01 0.38 -0.18 -0.55 8.25 7.89 2f7yB1 ILE 54 HA -0.01 0.07 0.35 -0.75 4.18 3.84 2f7yB1 ILE 54 HB -0.01 0.07 0.02 -0.04 1.89 1.93 2f7yB1 ILE 54 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 2f7yB1 ILE 54 HG13 -0.00 0.20 -0.04 -0.04 1.21 1.32 2f7yB1 ILE 54 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.73 2f7yB1 ILE 54 HD13 -0.00 -0.03 -0.22 -0.04 0.88 0.58 2f7yB1 GLU 55 H -0.01 0.46 -0.12 -0.55 8.60 8.38 2f7yB1 GLU 55 HA -0.01 0.09 0.35 -0.75 4.29 3.97 2f7yB1 GLU 55 HB2 -0.01 0.01 0.19 -0.04 2.09 2.25 2f7yB1 GLU 55 HB3 -0.01 0.00 -0.00 -0.04 1.99 1.94 2f7yB1 GLU 55 HG2 -0.01 0.13 0.10 -0.04 2.34 2.52 2f7yB1 GLU 55 HG3 -0.01 0.05 0.14 -0.04 2.34 2.49 2f7yB1 THR 56 H -0.01 0.54 -0.22 -0.55 8.28 8.05 2f7yB1 THR 56 HA -0.01 0.01 0.29 -0.75 4.39 3.92 2f7yB1 THR 56 HB -0.01 0.04 0.13 -0.04 4.32 4.45 2f7yB1 THR 56 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.06 2f7yB1 THR 57 H -0.01 0.52 -0.16 -0.55 8.28 8.08 2f7yB1 THR 57 HA -0.01 -0.02 0.43 -0.75 4.39 4.03 2f7yB1 THR 57 HB -0.02 0.08 0.10 -0.04 4.32 4.44 2f7yB1 THR 57 HG23 -0.03 -0.02 -0.17 -0.04 1.22 0.96 2f7yB1 LEU 58 H -0.01 0.59 -0.15 -0.55 8.37 8.26 2f7yB1 LEU 58 HA -0.01 0.00 0.33 -0.75 4.35 3.92 2f7yB1 LEU 58 HB2 -0.01 0.08 0.07 -0.04 1.64 1.73 2f7yB1 LEU 58 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 2f7yB1 LEU 58 HG -0.01 0.10 -0.04 -0.04 1.64 1.65 2f7yB1 LEU 58 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 2f7yB1 LEU 58 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.68 2f7yB1 ILE 59 H -0.01 0.54 -0.16 -0.55 8.25 8.07 2f7yB1 ILE 59 HA -0.01 0.02 0.34 -0.75 4.18 3.79 2f7yB1 ILE 59 HB -0.01 0.06 0.14 -0.04 1.89 2.04 2f7yB1 ILE 59 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.45 2f7yB1 ILE 59 HG13 -0.01 0.05 0.04 -0.04 1.21 1.25 2f7yB1 ILE 59 HG23 -0.00 -0.04 -0.12 -0.04 0.93 0.72 2f7yB1 ILE 59 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 2f7yB1 LYS 60 H -0.00 0.56 -0.14 -0.55 8.42 8.28 2f7yB1 LYS 60 HA -0.00 -0.11 0.32 -0.75 4.32 3.77 2f7yB1 LYS 60 HB2 -0.00 -0.09 0.08 -0.04 1.87 1.82 2f7yB1 LYS 60 HB3 -0.00 0.22 0.17 -0.04 1.79 2.14 2f7yB1 LYS 60 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 2f7yB1 LYS 60 HG3 0.00 0.05 0.05 -0.04 1.46 1.53 2f7yB1 LYS 60 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 2f7yB1 LYS 60 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 2f7yB1 LYS 60 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2f7yB1 LYS 60 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2f7yB1 ALA 62 HA 0.01 -0.02 0.34 -0.75 4.34 3.91 2f7yB1 ALA 62 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2f7yB1 ASP 63 H 0.00 0.78 -0.12 -0.55 8.40 8.51 2f7yB1 ASP 63 HA 0.00 0.06 0.47 -0.75 4.63 4.41 2f7yB1 ASP 63 HB2 -0.00 0.01 0.11 -0.04 2.71 2.79 2f7yB1 ASP 63 HB3 -0.00 -0.08 -0.01 -0.04 2.70 2.57 2f7yB1 GLU 64 H 0.00 0.24 0.10 -0.55 8.60 8.40 2f7yB1 GLU 64 HA 0.00 0.05 0.49 -0.75 4.29 4.08 2f7yB1 GLU 64 HB2 0.00 0.15 0.21 -0.04 2.09 2.41 2f7yB1 GLU 64 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2f7yB1 GLU 64 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 2f7yB1 GLU 64 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2f7yB1 GLN 65 H 0.01 0.50 0.16 -0.55 8.47 8.59 2f7yB1 GLN 65 HA 0.02 0.13 0.64 -0.75 4.36 4.39 2f7yB1 GLN 65 HB2 0.02 0.06 -0.13 -0.04 2.15 2.06 2f7yB1 GLN 65 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.95 2f7yB1 GLN 65 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 2f7yB1 GLN 65 HG3 0.01 -0.02 -0.11 -0.04 2.39 2.24 2f7yB1 GLN 65 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 2f7yB1 GLN 65 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.61 2f7yB1 ASP 66 H 0.01 0.13 -0.41 -0.55 8.40 7.59 2f7yB1 ASP 66 HA 0.01 0.28 0.25 -0.75 4.63 4.42 2f7yB1 ASP 66 HB2 0.02 -0.02 -0.39 -0.04 2.71 2.27 2f7yB1 ASP 66 HB3 0.02 -0.04 0.20 -0.04 2.70 2.84 2f7yB1 CYS 67 H 0.03 0.05 -0.16 -0.55 8.50 7.86 2f7yB1 CYS 67 HA 0.06 0.24 0.67 -0.75 4.58 4.79 2f7yB1 CYS 67 HB2 0.03 0.00 -0.02 -0.04 2.97 2.94 2f7yB1 CYS 67 HB3 0.05 0.05 -0.00 -0.04 2.97 3.03 2f7yB1 CYS 68 H 0.05 0.40 0.31 -0.55 8.50 8.71 2f7yB1 CYS 68 HA 0.00 0.14 0.66 -0.75 4.58 4.63 2f7yB1 CYS 68 HB2 -0.00 -0.02 0.16 -0.04 2.97 3.06 2f7yB1 CYS 68 HB3 0.02 0.04 0.20 -0.04 2.97 3.19 2f7yB1 LEU 69 H 0.03 0.29 0.13 -0.55 8.37 8.27 2f7yB1 LEU 69 HA -0.02 0.27 0.90 -0.75 4.35 4.75 2f7yB1 LEU 69 HB2 -0.01 0.04 -0.08 -0.04 1.64 1.54 2f7yB1 LEU 69 HB3 0.03 -0.06 0.08 -0.04 1.64 1.64 2f7yB1 LEU 69 HG 0.04 -0.06 -0.29 -0.04 1.64 1.29 2f7yB1 LEU 69 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 2f7yB1 LEU 69 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 2f7yB1 ILE 70 H -0.01 0.93 0.39 -0.55 8.25 9.01 2f7yB1 ILE 70 HA 0.04 0.12 0.98 -0.75 4.18 4.57 2f7yB1 ILE 70 HB -0.01 -0.04 0.09 -0.04 1.89 1.89 2f7yB1 ILE 70 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.42 2f7yB1 ILE 70 HG13 0.02 -0.04 -0.49 -0.04 1.21 0.66 2f7yB1 ILE 70 HG23 0.02 -0.04 -0.26 -0.04 0.93 0.61 2f7yB1 ILE 70 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.81 2f7yB1 VAL 71 H 0.05 0.82 0.28 -0.55 8.24 8.85 2f7yB1 VAL 71 HA 0.03 0.28 1.19 -0.75 4.13 4.87 2f7yB1 VAL 71 HB 0.07 -0.03 0.12 -0.04 2.12 2.23 2f7yB1 VAL 71 HG13 0.06 0.02 -0.10 -0.04 0.97 0.90 2f7yB1 VAL 71 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.80 2f7yB1 THR 72 H 0.02 0.63 0.40 -0.55 8.28 8.79 2f7yB1 THR 72 HA 0.03 0.20 1.01 -0.75 4.39 4.88 2f7yB1 THR 72 HB 0.01 0.03 0.09 -0.04 4.32 4.42 2f7yB1 THR 72 HG23 0.00 0.01 -0.17 -0.04 1.22 1.03 2f7yB1 THR 73 H 0.04 0.67 0.39 -0.55 8.28 8.83 2f7yB1 THR 73 HA 0.04 0.30 0.48 -0.75 4.39 4.45 2f7yB1 THR 73 HB 0.05 0.11 -0.07 -0.04 4.32 4.37 2f7yB1 THR 73 HG23 0.07 -0.05 -0.14 -0.04 1.22 1.07 2f7yB1 GLY 74 H 0.03 0.24 0.01 -0.55 8.43 8.16 2f7yB1 GLY 74 HA2 0.02 -0.17 0.41 -0.51 4.01 3.76 2f7yB1 GLY 74 HA3 0.02 0.34 0.80 -0.51 4.01 4.66 2f7yB1 GLY 75 H 0.01 0.05 0.22 -0.55 8.43 8.17 2f7yB1 GLY 75 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 2f7yB1 GLY 75 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 2f7yB1 THR 76 H 0.01 -0.12 0.03 -0.55 8.28 7.66 2f7yB1 THR 76 HA 0.01 0.26 0.59 -0.75 4.39 4.50 2f7yB1 THR 76 HB 0.02 -0.09 -0.18 -0.04 4.32 4.03 2f7yB1 THR 76 HG23 0.02 -0.04 -0.14 -0.04 1.22 1.02 2f7yB1 GLY 77 H 0.01 -0.22 0.07 -0.55 8.43 7.74 2f7yB1 GLY 77 HA2 0.01 0.32 0.53 -0.51 4.01 4.36 2f7yB1 GLY 77 HA3 0.01 -0.09 0.39 -0.51 4.01 3.81 2f7yB1 PRO 78 HA 0.01 0.24 0.55 -0.51 4.44 4.73 2f7yB1 PRO 78 HB2 0.01 -0.02 0.02 -0.04 2.28 2.24 2f7yB1 PRO 78 HB3 0.01 0.11 0.13 -0.04 2.02 2.22 2f7yB1 PRO 78 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 2f7yB1 PRO 78 HG3 0.01 0.06 0.11 -0.04 2.03 2.16 2f7yB1 PRO 78 HD2 0.01 -0.05 0.23 -0.04 3.68 3.82 2f7yB1 PRO 78 HD3 0.01 0.30 0.22 -0.04 3.65 4.13 2f7yB1 ALA 79 H 0.01 -0.04 -0.15 -0.55 8.40 7.67 2f7yB1 ALA 79 HA 0.00 0.10 0.45 -0.75 4.34 4.15 2f7yB1 ALA 79 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 2f7yB1 LYS 80 H 0.00 0.09 0.17 -0.55 8.42 8.12 2f7yB1 LYS 80 HA 0.00 0.19 0.24 -0.75 4.32 4.00 2f7yB1 LYS 80 HB2 0.00 -0.04 0.17 -0.04 1.87 1.97 2f7yB1 LYS 80 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 2f7yB1 LYS 80 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2f7yB1 LYS 80 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2f7yB1 LYS 80 HD2 0.00 0.09 0.02 -0.04 1.69 1.76 2f7yB1 LYS 80 HD3 0.00 -0.04 0.05 -0.04 1.68 1.65 2f7yB1 LYS 80 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2f7yB1 LYS 80 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 2f7yB1 ARG 81 H 0.00 -0.03 -0.16 -0.55 8.46 7.72 2f7yB1 ARG 81 HA 0.00 0.13 0.37 -0.75 4.34 4.09 2f7yB1 ARG 81 HB2 0.00 0.07 0.10 -0.04 1.90 2.04 2f7yB1 ARG 81 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 2f7yB1 ARG 81 HG2 0.00 -0.10 -0.08 -0.04 1.67 1.45 2f7yB1 ARG 81 HG3 0.00 -0.02 -0.23 -0.04 1.67 1.38 2f7yB1 ARG 81 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 2f7yB1 ARG 81 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2f7yB1 ASP 82 H 0.00 0.32 -0.53 -0.55 8.40 7.65 2f7yB1 ASP 82 HA 0.01 -0.15 0.55 -0.75 4.63 4.28 2f7yB1 ASP 82 HB2 0.01 0.41 -0.07 -0.04 2.71 3.01 2f7yB1 ASP 82 HB3 0.01 0.07 -0.53 -0.04 2.70 2.21 2f7yB1 VAL 83 H 0.00 0.05 0.24 -0.55 8.24 7.98 2f7yB1 VAL 83 HA 0.00 0.27 0.95 -0.75 4.13 4.61 2f7yB1 VAL 83 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 2f7yB1 VAL 83 HG13 0.00 0.02 -0.22 -0.04 0.97 0.73 2f7yB1 VAL 83 HG23 0.00 0.03 -0.14 -0.04 0.95 0.81 2f7yB1 THR 84 H 0.01 0.32 0.14 -0.55 8.28 8.20 2f7yB1 THR 84 HA 0.00 -0.00 0.47 -0.75 4.39 4.10 2f7yB1 THR 84 HB 0.01 0.06 -0.09 -0.04 4.32 4.26 2f7yB1 THR 84 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.03 2f7yB1 PRO 85 HA 0.00 0.04 0.35 -0.51 4.44 4.32 2f7yB1 PRO 85 HB2 0.01 0.01 -0.01 -0.04 2.28 2.24 2f7yB1 PRO 85 HB3 0.01 0.21 0.02 -0.04 2.02 2.21 2f7yB1 PRO 85 HG2 0.01 0.11 -0.03 -0.04 2.03 2.08 2f7yB1 PRO 85 HG3 0.01 -0.07 -0.24 -0.04 2.03 1.70 2f7yB1 PRO 85 HD2 0.01 0.14 -0.10 -0.04 3.68 3.68 2f7yB1 PRO 85 HD3 0.01 0.17 0.05 -0.04 3.65 3.84 2f7yB1 GLU 86 H 0.00 0.18 -0.22 -0.55 8.60 8.01 2f7yB1 GLU 86 HA -0.00 0.05 0.43 -0.75 4.29 4.01 2f7yB1 GLU 86 HB2 0.00 0.16 0.09 -0.04 2.09 2.30 2f7yB1 GLU 86 HB3 -0.00 -0.03 -0.07 -0.04 1.99 1.84 2f7yB1 GLU 86 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2f7yB1 GLU 86 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 2f7yB1 ALA 87 H -0.00 0.43 -0.26 -0.55 8.40 8.02 2f7yB1 ALA 87 HA -0.00 0.04 0.48 -0.75 4.34 4.10 2f7yB1 ALA 87 HB3 -0.00 0.00 0.01 -0.04 1.41 1.37 2f7yB1 THR 88 H -0.01 0.50 -0.13 -0.55 8.28 8.10 2f7yB1 THR 88 HA -0.02 0.05 0.45 -0.75 4.39 4.11 2f7yB1 THR 88 HB -0.01 0.12 0.10 -0.04 4.32 4.49 2f7yB1 THR 88 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.90 2f7yB1 GLU 89 H -0.01 0.61 -0.08 -0.55 8.60 8.57 2f7yB1 GLU 89 HA -0.01 0.02 0.33 -0.75 4.29 3.88 2f7yB1 GLU 89 HB2 -0.00 0.05 -0.00 -0.04 2.09 2.09 2f7yB1 GLU 89 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 2f7yB1 GLU 89 HG2 -0.01 -0.06 -0.06 -0.04 2.34 2.17 2f7yB1 GLU 89 HG3 -0.00 0.04 -0.11 -0.04 2.34 2.23 2f7yB1 ALA 90 H -0.01 0.24 -0.45 -0.55 8.40 7.63 2f7yB1 ALA 90 HA -0.01 0.02 0.50 -0.75 4.34 4.11 2f7yB1 ALA 90 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 2f7yB1 VAL 91 H -0.01 0.31 -0.24 -0.55 8.24 7.74 2f7yB1 VAL 91 HA -0.01 0.11 0.56 -0.75 4.13 4.04 2f7yB1 VAL 91 HB -0.01 -0.05 0.04 -0.04 2.12 2.07 2f7yB1 VAL 91 HG13 -0.01 0.05 0.02 -0.04 0.97 0.99 2f7yB1 VAL 91 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2f7yB1 CYS 92 H -0.02 0.32 -0.18 -0.55 8.50 8.07 2f7yB1 CYS 92 HA -0.02 0.04 0.52 -0.75 4.58 4.36 2f7yB1 CYS 92 HB2 -0.02 0.07 0.02 -0.04 2.97 2.99 2f7yB1 CYS 92 HB3 -0.03 -0.08 -0.04 -0.04 2.97 2.77 2f7yB1 ASP 93 H -0.02 0.45 0.43 -0.55 8.40 8.71 2f7yB1 ASP 93 HA -0.01 0.24 0.97 -0.75 4.63 5.07 2f7yB1 ASP 93 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.78 2f7yB1 ASP 93 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 2f7yB1 ARG 94 H -0.02 0.33 0.08 -0.55 8.46 8.31 2f7yB1 ARG 94 HA -0.01 0.16 0.30 -0.75 4.34 4.04 2f7yB1 ARG 94 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.96 2f7yB1 ARG 94 HB3 -0.01 0.13 0.09 -0.04 1.80 1.97 2f7yB1 ARG 94 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2f7yB1 ARG 94 HG3 -0.02 -0.06 0.09 -0.04 1.67 1.65 2f7yB1 ARG 94 HD2 -0.01 0.06 -0.02 -0.04 3.22 3.21 2f7yB1 ARG 94 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2f7yB1 PRO 97 HA 0.06 -0.02 0.27 -0.51 4.44 4.25 2f7yB1 PRO 97 HB2 0.04 0.01 -0.01 -0.04 2.28 2.27 2f7yB1 PRO 97 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2f7yB1 PRO 97 HG2 0.04 -0.02 0.07 -0.04 2.03 2.08 2f7yB1 PRO 97 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2f7yB1 PRO 97 HD2 0.07 0.01 0.11 -0.04 3.68 3.82 2f7yB1 PRO 97 HD3 0.04 0.05 0.24 -0.04 3.65 3.93 2f7yB1 GLY 98 H 0.11 0.24 0.13 -0.55 8.43 8.35 2f7yB1 GLY 98 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 2f7yB1 GLY 98 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 2f7yB1 PHE 99 H 0.36 0.08 -0.30 -0.55 8.34 7.93 2f7yB1 PHE 99 HA 0.01 0.11 0.34 -0.75 4.62 4.33 2f7yB1 PHE 99 HB2 0.01 -0.06 0.05 -0.04 3.15 3.10 2f7yB1 PHE 99 HB3 0.01 0.08 -0.13 -0.04 3.06 2.98 2f7yB1 PHE 99 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.16 2f7yB1 PHE 99 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 2f7yB1 PHE 99 HZ -0.03 0.05 -0.11 -0.04 7.32 7.19 2f7yB1 GLY 100 H 0.17 0.03 -0.06 -0.55 8.43 8.02 2f7yB1 GLY 100 HA2 0.08 0.06 0.37 -0.51 4.01 4.01 2f7yB1 GLY 100 HA3 0.07 0.12 0.27 -0.51 4.01 3.96 2f7yB1 GLU 101 H 0.05 0.28 -0.33 -0.55 8.60 8.06 2f7yB1 GLU 101 HA 0.02 0.03 0.32 -0.75 4.29 3.91 2f7yB1 GLU 101 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 2f7yB1 GLU 101 HB3 0.01 -0.05 -0.12 -0.04 1.99 1.78 2f7yB1 GLU 101 HG2 0.01 -0.05 -0.02 -0.04 2.34 2.25 2f7yB1 GLU 101 HG3 0.03 0.07 -0.00 -0.04 2.34 2.39 2f7yB1 LEU 102 H 0.00 0.43 -0.16 -0.55 8.37 8.09 2f7yB1 LEU 102 HA -0.01 0.00 0.40 -0.75 4.35 3.98 2f7yB1 LEU 102 HB2 -0.06 0.16 0.16 -0.04 1.64 1.86 2f7yB1 LEU 102 HB3 -0.05 0.09 0.12 -0.04 1.64 1.76 2f7yB1 LEU 102 HG -0.06 -0.03 0.03 -0.04 1.64 1.54 2f7yB1 LEU 102 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.73 2f7yB1 LEU 102 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.85 2f7yB1 ARG 104 HA 0.04 -0.18 0.31 -0.75 4.34 3.76 2f7yB1 ARG 104 HB2 0.03 0.16 0.08 -0.04 1.90 2.12 2f7yB1 ARG 104 HB3 0.02 -0.12 -0.14 -0.04 1.80 1.52 2f7yB1 ARG 104 HG2 0.03 -0.03 0.07 -0.04 1.67 1.70 2f7yB1 ARG 104 HG3 0.04 0.03 0.11 -0.04 1.67 1.81 2f7yB1 ARG 104 HD2 0.02 -0.12 0.01 -0.04 3.22 3.09 2f7yB1 ARG 104 HD3 0.02 0.30 0.10 -0.04 3.22 3.60 2f7yB1 ALA 105 H 0.02 0.59 -0.88 -0.55 8.40 7.58 2f7yB1 ALA 105 HA 0.00 -0.03 0.34 -0.75 4.34 3.90 2f7yB1 ALA 105 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2f7yB1 GLU 106 H 0.04 0.52 0.19 -0.55 8.60 8.80 2f7yB1 GLU 106 HA 0.05 0.14 0.88 -0.75 4.29 4.61 2f7yB1 GLU 106 HB2 0.08 0.02 0.02 -0.04 2.09 2.16 2f7yB1 GLU 106 HB3 0.12 -0.05 0.01 -0.04 1.99 2.03 2f7yB1 GLU 106 HG2 0.02 0.24 0.08 -0.04 2.34 2.64 2f7yB1 GLU 106 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 2f7yB1 SER 107 H 0.08 0.25 -0.08 -0.55 8.46 8.16 2f7yB1 SER 107 HA 0.19 0.02 0.44 -0.75 4.49 4.39 2f7yB1 SER 107 HB2 0.06 0.20 0.10 -0.04 3.95 4.27 2f7yB1 SER 107 HB3 0.08 -0.11 0.03 -0.04 3.93 3.89 2f7yB1 LEU 108 H 0.04 0.37 -0.51 -0.55 8.37 7.72 2f7yB1 LEU 108 HA 0.04 0.10 0.26 -0.75 4.35 3.99 2f7yB1 LEU 108 HB2 0.00 -0.07 0.05 -0.04 1.64 1.58 2f7yB1 LEU 108 HB3 0.02 0.06 -0.01 -0.04 1.64 1.66 2f7yB1 LEU 108 HG -0.01 0.11 -0.04 -0.04 1.64 1.67 2f7yB1 LEU 108 HD13 -0.03 -0.01 -0.28 -0.04 0.93 0.56 2f7yB1 LEU 108 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 2f7yB1 LYS 109 H -0.05 0.31 -0.48 -0.55 8.42 7.65 2f7yB1 LYS 109 HA -0.22 0.07 0.51 -0.75 4.32 3.92 2f7yB1 LYS 109 HB2 -0.48 0.22 0.12 -0.04 1.87 1.69 2f7yB1 LYS 109 HB3 -0.72 -0.07 0.07 -0.04 1.79 1.03 2f7yB1 LYS 109 HG2 -0.17 -0.07 0.07 -0.04 1.46 1.26 2f7yB1 LYS 109 HG3 -0.11 0.20 0.12 -0.04 1.46 1.63 2f7yB1 LYS 109 HD2 -0.05 0.02 0.14 -0.04 1.69 1.76 2f7yB1 LYS 109 HD3 -0.16 -0.07 0.06 -0.04 1.68 1.47 2f7yB1 LYS 109 HE2 -0.08 -0.07 0.04 -0.04 2.99 2.84 2f7yB1 LYS 109 HE3 -0.07 0.03 0.06 -0.04 2.99 2.96 2f7yB1 PHE 110 H 0.07 0.09 -0.55 -0.55 8.34 7.39 2f7yB1 PHE 110 HA 0.00 0.18 0.78 -0.75 4.62 4.83 2f7yB1 PHE 110 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.09 2f7yB1 PHE 110 HB3 0.00 -0.06 -0.03 -0.04 3.06 2.93 2f7yB1 PHE 110 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 2f7yB1 PHE 110 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2f7yB1 PHE 110 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2f7yB1 VAL 111 H 0.16 0.57 0.14 -0.55 8.24 8.56 2f7yB1 VAL 111 HA 0.07 0.20 0.93 -0.75 4.13 4.57 2f7yB1 VAL 111 HB 0.08 0.13 0.22 -0.04 2.12 2.52 2f7yB1 VAL 111 HG13 0.04 -0.06 -0.02 -0.04 0.97 0.89 2f7yB1 VAL 111 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 2f7yB1 PRO 112 HA 0.01 0.18 0.38 -0.51 4.44 4.50 2f7yB1 PRO 112 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 2f7yB1 PRO 112 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2f7yB1 PRO 112 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 2f7yB1 PRO 112 HG3 -0.00 0.15 -0.01 -0.04 2.03 2.13 2f7yB1 PRO 112 HD2 0.03 0.02 0.15 -0.04 3.68 3.83 2f7yB1 PRO 112 HD3 0.03 0.37 -0.34 -0.04 3.65 3.68 2f7yB1 THR 113 H 0.02 0.06 -0.49 -0.55 8.28 7.32 2f7yB1 THR 113 HA 0.01 0.16 0.61 -0.75 4.39 4.41 2f7yB1 THR 113 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 2f7yB1 THR 113 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2f7yB1 ALA 114 H 0.03 0.82 -0.23 -0.55 8.40 8.47 2f7yB1 ALA 114 HA 0.03 -0.06 0.51 -0.75 4.34 4.07 2f7yB1 ALA 114 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 2f7yB1 ILE 115 H 0.02 0.28 -0.25 -0.55 8.25 7.75 2f7yB1 ILE 115 HA 0.02 0.17 0.47 -0.75 4.18 4.08 2f7yB1 ILE 115 HB 0.01 0.01 0.11 -0.04 1.89 1.98 2f7yB1 ILE 115 HG12 0.01 0.15 0.09 -0.04 1.49 1.70 2f7yB1 ILE 115 HG13 0.01 -0.02 -0.21 -0.04 1.21 0.95 2f7yB1 ILE 115 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 2f7yB1 ILE 115 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.82 2f7yB1 LEU 116 H 0.02 0.45 -0.50 -0.55 8.37 7.79 2f7yB1 LEU 116 HA 0.01 0.13 0.61 -0.75 4.35 4.35 2f7yB1 LEU 116 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 2f7yB1 LEU 116 HB3 0.01 -0.10 0.16 -0.04 1.64 1.67 2f7yB1 LEU 116 HG 0.01 -0.00 0.05 -0.04 1.64 1.66 2f7yB1 LEU 116 HD13 0.01 -0.03 0.05 -0.04 0.93 0.91 2f7yB1 LEU 116 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2f7yB1 SER 117 H 0.02 0.50 -0.26 -0.55 8.46 8.18 2f7yB1 SER 117 HA 0.02 0.02 0.49 -0.75 4.49 4.27 2f7yB1 SER 117 HB2 0.03 -0.15 0.06 -0.04 3.95 3.85 2f7yB1 SER 117 HB3 0.03 0.26 0.18 -0.04 3.93 4.36 2f7yB1 ARG 118 H 0.02 0.69 0.32 -0.55 8.46 8.93 2f7yB1 ARG 118 HA 0.02 0.22 0.76 -0.75 4.34 4.58 2f7yB1 ARG 118 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 2f7yB1 ARG 118 HB3 0.01 -0.07 0.15 -0.04 1.80 1.85 2f7yB1 ARG 118 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.52 2f7yB1 ARG 118 HG3 0.01 0.11 -0.09 -0.04 1.67 1.66 2f7yB1 ARG 118 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 2f7yB1 ARG 118 HD3 0.01 0.14 -0.06 -0.04 3.22 3.28 2f7yB1 GLN 119 H 0.03 0.00 -0.38 -0.55 8.47 7.58 2f7yB1 GLN 119 HA 0.02 -0.08 0.23 -0.75 4.36 3.78 2f7yB1 GLN 119 HB2 0.04 0.22 -0.08 -0.04 2.15 2.29 2f7yB1 GLN 119 HB3 0.03 -0.16 -0.12 -0.04 2.02 1.73 2f7yB1 GLN 119 HG2 0.04 0.03 -0.03 -0.04 2.40 2.39 2f7yB1 GLN 119 HG3 0.06 0.03 -0.18 -0.04 2.39 2.26 2f7yB1 GLN 119 HE21 0.05 -0.12 0.02 -0.04 6.97 6.87 2f7yB1 GLN 119 HE22 0.04 0.13 0.03 -0.04 7.69 7.85 2f7yB1 THR 120 H 0.02 0.12 0.23 -0.55 8.28 8.10 2f7yB1 THR 120 HA 0.05 0.06 0.67 -0.75 4.39 4.41 2f7yB1 THR 120 HB 0.02 0.20 -0.19 -0.04 4.32 4.31 2f7yB1 THR 120 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 2f7yB1 ALA 121 H -0.02 0.33 0.22 -0.55 8.40 8.38 2f7yB1 ALA 121 HA -0.14 0.26 0.82 -0.75 4.34 4.52 2f7yB1 ALA 121 HB3 -0.42 -0.00 0.04 -0.04 1.41 0.99 2f7yB1 GLY 122 H -0.17 0.54 0.39 -0.55 8.43 8.64 2f7yB1 GLY 122 HA2 -0.12 0.05 0.49 -0.51 4.01 3.93 2f7yB1 GLY 122 HA3 -0.07 0.07 0.49 -0.51 4.01 3.98 2f7yB1 LEU 123 H -0.06 0.56 0.25 -0.55 8.37 8.58 2f7yB1 LEU 123 HA -0.07 0.40 0.90 -0.75 4.35 4.83 2f7yB1 LEU 123 HB2 -0.04 -0.12 0.15 -0.04 1.64 1.59 2f7yB1 LEU 123 HB3 -0.04 0.26 -0.10 -0.04 1.64 1.72 2f7yB1 LEU 123 HG -0.08 -0.18 -0.27 -0.04 1.64 1.08 2f7yB1 LEU 123 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 2f7yB1 LEU 123 HD23 -0.06 0.05 -0.26 -0.04 0.89 0.57 2f7yB1 ARG 124 H -0.04 0.72 0.19 -0.55 8.46 8.77 2f7yB1 ARG 124 HA -0.02 -0.03 0.90 -0.75 4.34 4.44 2f7yB1 ARG 124 HB2 -0.02 0.01 -0.04 -0.04 1.90 1.81 2f7yB1 ARG 124 HB3 -0.02 0.03 0.13 -0.04 1.80 1.90 2f7yB1 ARG 124 HG2 -0.01 -0.08 -0.19 -0.04 1.67 1.34 2f7yB1 ARG 124 HG3 -0.01 0.08 0.08 -0.04 1.67 1.77 2f7yB1 ARG 124 HD2 -0.01 0.07 -0.04 -0.04 3.22 3.19 2f7yB1 ARG 124 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.12 2f7yB1 GLY 125 H -0.02 0.10 -0.01 -0.55 8.43 7.96 2f7yB1 GLY 125 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 2f7yB1 GLY 125 HA3 -0.01 0.04 0.52 -0.51 4.01 4.04 2f7yB1 ASP 126 H -0.01 0.14 0.22 -0.55 8.40 8.20 2f7yB1 ASP 126 HA -0.02 0.17 0.60 -0.75 4.63 4.62 2f7yB1 ASP 126 HB2 -0.02 0.09 0.09 -0.04 2.71 2.84 2f7yB1 ASP 126 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.56 2f7yB1 SER 127 H -0.02 0.52 -0.14 -0.55 8.46 8.28 2f7yB1 SER 127 HA -0.02 0.33 1.03 -0.75 4.49 5.07 2f7yB1 SER 127 HB2 -0.02 -0.12 0.09 -0.04 3.95 3.85 2f7yB1 SER 127 HB3 -0.01 0.01 -0.11 -0.04 3.93 3.78 2f7yB1 LEU 128 H -0.04 0.63 0.27 -0.55 8.37 8.68 2f7yB1 LEU 128 HA -0.10 0.16 0.84 -0.75 4.35 4.50 2f7yB1 LEU 128 HB2 -0.09 0.05 0.03 -0.04 1.64 1.59 2f7yB1 LEU 128 HB3 -0.07 0.03 0.22 -0.04 1.64 1.78 2f7yB1 LEU 128 HG -0.22 -0.03 -0.32 -0.04 1.64 1.03 2f7yB1 LEU 128 HD13 -0.43 0.02 -0.09 -0.04 0.93 0.39 2f7yB1 LEU 128 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 2f7yB1 ILE 129 H -0.12 0.83 0.44 -0.55 8.25 8.84 2f7yB1 ILE 129 HA -0.05 0.30 1.06 -0.75 4.18 4.74 2f7yB1 ILE 129 HB -0.06 -0.07 0.08 -0.04 1.89 1.79 2f7yB1 ILE 129 HG12 -0.02 0.02 -0.13 -0.04 1.49 1.32 2f7yB1 ILE 129 HG13 -0.04 0.02 -0.41 -0.04 1.21 0.73 2f7yB1 ILE 129 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.68 2f7yB1 ILE 129 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.66 2f7yB1 VAL 130 H -0.04 0.75 0.40 -0.55 8.24 8.81 2f7yB1 VAL 130 HA -0.11 0.15 1.13 -0.75 4.13 4.54 2f7yB1 VAL 130 HB 0.02 -0.02 0.08 -0.04 2.12 2.17 2f7yB1 VAL 130 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.84 2f7yB1 VAL 130 HG23 -0.20 -0.00 -0.26 -0.04 0.95 0.44 2f7yB1 ASN 131 H -0.01 0.75 0.33 -0.55 8.53 9.06 2f7yB1 ASN 131 HA 0.02 0.05 0.91 -0.75 4.76 4.98 2f7yB1 ASN 131 HB2 0.02 -0.16 0.20 -0.04 2.88 2.90 2f7yB1 ASN 131 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 2f7yB1 ASN 131 HD21 -0.01 0.03 -0.21 -0.04 7.03 6.79 2f7yB1 ASN 131 HD22 -0.00 0.03 -0.20 -0.04 7.74 7.52 2f7yB1 LEU 132 H 0.04 0.47 0.21 -0.55 8.37 8.54 2f7yB1 LEU 132 HA 0.05 0.19 0.87 -0.75 4.35 4.71 2f7yB1 LEU 132 HB2 0.04 0.16 0.18 -0.04 1.64 1.99 2f7yB1 LEU 132 HB3 0.05 -0.06 0.10 -0.04 1.64 1.68 2f7yB1 LEU 132 HG 0.06 0.03 -0.21 -0.04 1.64 1.48 2f7yB1 LEU 132 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 2f7yB1 LEU 132 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 2f7yB1 PRO 133 HA 0.03 0.05 0.61 -0.51 4.44 4.62 2f7yB1 PRO 133 HB2 0.03 -0.18 0.10 -0.04 2.28 2.18 2f7yB1 PRO 133 HB3 0.03 0.11 0.08 -0.04 2.02 2.20 2f7yB1 PRO 133 HG2 0.03 -0.10 -0.21 -0.04 2.03 1.71 2f7yB1 PRO 133 HG3 0.04 0.13 -0.05 -0.04 2.03 2.11 2f7yB1 PRO 133 HD2 0.04 0.12 0.07 -0.04 3.68 3.87 2f7yB1 PRO 133 HD3 0.05 0.26 0.12 -0.04 3.65 4.03 2f7yB1 GLY 134 H 0.02 0.09 0.16 -0.55 8.43 8.15 2f7yB1 GLY 134 HA2 0.03 0.13 0.45 -0.51 4.01 4.10 2f7yB1 GLY 134 HA3 0.02 -0.01 0.32 -0.51 4.01 3.83 2f7yB1 LYS 135 H 0.02 0.04 -0.00 -0.55 8.42 7.92 2f7yB1 LYS 135 HA 0.00 0.23 0.57 -0.75 4.32 4.37 2f7yB1 LYS 135 HB2 0.00 0.08 0.06 -0.04 1.87 1.98 2f7yB1 LYS 135 HB3 0.01 -0.02 0.14 -0.04 1.79 1.89 2f7yB1 LYS 135 HG2 0.00 0.11 0.01 -0.04 1.46 1.55 2f7yB1 LYS 135 HG3 -0.00 -0.19 -0.02 -0.04 1.46 1.21 2f7yB1 LYS 135 HD2 -0.02 -0.21 -0.04 -0.04 1.69 1.38 2f7yB1 LYS 135 HD3 -0.01 0.23 -0.05 -0.04 1.68 1.81 2f7yB1 LYS 135 HE2 -0.00 0.04 0.03 -0.04 2.99 3.01 2f7yB1 LYS 135 HE3 -0.01 0.07 0.01 -0.04 2.99 3.02 2f7yB1 PRO 136 HA -0.01 0.12 0.33 -0.51 4.44 4.37 2f7yB1 PRO 136 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 2f7yB1 PRO 136 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 2f7yB1 PRO 136 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2f7yB1 PRO 136 HG3 -0.00 0.14 -0.08 -0.04 2.03 2.04 2f7yB1 PRO 136 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2f7yB1 PRO 136 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 2f7yB1 LYS 137 H -0.03 0.09 -0.18 -0.55 8.42 7.74 2f7yB1 LYS 137 HA -0.08 0.14 0.49 -0.75 4.32 4.12 2f7yB1 LYS 137 HB2 -0.10 0.08 0.07 -0.04 1.87 1.88 2f7yB1 LYS 137 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.73 2f7yB1 LYS 137 HG2 -0.05 -0.06 -0.07 -0.04 1.46 1.24 2f7yB1 LYS 137 HG3 -0.13 0.05 -0.39 -0.04 1.46 0.94 2f7yB1 LYS 137 HD2 -0.17 0.03 -0.02 -0.04 1.69 1.48 2f7yB1 LYS 137 HD3 -0.07 0.00 -0.03 -0.04 1.68 1.53 2f7yB1 LYS 137 HE2 -0.37 0.05 -0.05 -0.04 2.99 2.58 2f7yB1 LYS 137 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 2f7yB1 SER 138 H -0.02 0.06 -0.21 -0.55 8.46 7.74 2f7yB1 SER 138 HA -0.00 0.09 0.56 -0.75 4.49 4.39 2f7yB1 SER 138 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2f7yB1 SER 138 HB3 0.03 0.04 -0.01 -0.04 3.93 3.95 2f7yB1 ILE 139 H 0.01 0.49 -0.10 -0.55 8.25 8.10 2f7yB1 ILE 139 HA 0.03 0.03 0.46 -0.75 4.18 3.95 2f7yB1 ILE 139 HB -0.00 0.04 0.02 -0.04 1.89 1.91 2f7yB1 ILE 139 HG12 0.03 0.05 -0.06 -0.04 1.49 1.46 2f7yB1 ILE 139 HG13 0.02 -0.10 -0.26 -0.04 1.21 0.82 2f7yB1 ILE 139 HG23 0.00 0.01 -0.28 -0.04 0.93 0.62 2f7yB1 ILE 139 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 2f7yB1 ARG 140 H -0.03 0.49 -0.28 -0.55 8.46 8.10 2f7yB1 ARG 140 HA -0.02 0.06 0.39 -0.75 4.34 4.02 2f7yB1 ARG 140 HB2 -0.06 0.01 0.08 -0.04 1.90 1.90 2f7yB1 ARG 140 HB3 -0.06 0.05 0.13 -0.04 1.80 1.88 2f7yB1 ARG 140 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.52 2f7yB1 ARG 140 HG3 -0.03 0.01 -0.19 -0.04 1.67 1.43 2f7yB1 ARG 140 HD2 -0.03 -0.04 0.07 -0.04 3.22 3.18 2f7yB1 ARG 140 HD3 -0.11 -0.00 0.01 -0.04 3.22 3.07 2f7yB1 GLU 141 H -0.04 0.46 -0.05 -0.55 8.60 8.43 2f7yB1 GLU 141 HA 0.01 0.05 0.47 -0.75 4.29 4.07 2f7yB1 GLU 141 HB2 0.01 0.04 0.18 -0.04 2.09 2.27 2f7yB1 GLU 141 HB3 0.09 -0.04 -0.15 -0.04 1.99 1.84 2f7yB1 GLU 141 HG2 -0.26 0.10 0.06 -0.04 2.34 2.19 2f7yB1 GLU 141 HG3 -0.17 -0.03 -0.04 -0.04 2.34 2.05 2f7yB1 CYS 142 H 0.04 0.66 -0.17 -0.55 8.50 8.48 2f7yB1 CYS 142 HA 0.07 0.03 0.37 -0.75 4.58 4.30 2f7yB1 CYS 142 HB2 0.06 0.07 0.16 -0.04 2.97 3.22 2f7yB1 CYS 142 HB3 0.08 0.02 -0.01 -0.04 2.97 3.01 2f7yB1 LEU 143 H 0.08 0.53 -0.13 -0.55 8.37 8.30 2f7yB1 LEU 143 HA 0.19 0.01 0.47 -0.75 4.35 4.26 2f7yB1 LEU 143 HB2 0.10 0.12 0.12 -0.04 1.64 1.94 2f7yB1 LEU 143 HB3 0.29 -0.03 -0.05 -0.04 1.64 1.81 2f7yB1 LEU 143 HG 0.09 0.01 -0.01 -0.04 1.64 1.69 2f7yB1 LEU 143 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2f7yB1 LEU 143 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.01 2f7yB1 ASP 144 H 0.12 0.49 -0.20 -0.55 8.40 8.27 2f7yB1 ASP 144 HA 0.13 0.04 0.46 -0.75 4.63 4.50 2f7yB1 ASP 144 HB2 0.07 0.07 0.16 -0.04 2.71 2.97 2f7yB1 ASP 144 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.67 2f7yB1 ALA 145 H 0.06 0.35 -0.29 -0.55 8.40 7.99 2f7yB1 ALA 145 HA 0.01 0.05 0.53 -0.75 4.34 4.17 2f7yB1 ALA 145 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 2f7yB1 VAL 146 H 0.06 0.26 -0.14 -0.55 8.24 7.87 2f7yB1 VAL 146 HA -0.13 0.18 0.66 -0.75 4.13 4.08 2f7yB1 VAL 146 HB -0.18 -0.07 0.01 -0.04 2.12 1.83 2f7yB1 VAL 146 HG13 -0.05 0.01 -0.04 -0.04 0.97 0.85 2f7yB1 VAL 146 HG23 0.21 0.05 -0.06 -0.04 0.95 1.11 2f7yB1 PHE 147 H 0.17 0.58 0.05 -0.55 8.34 8.59 2f7yB1 PHE 147 HA -0.01 -0.04 0.34 -0.75 4.62 4.16 2f7yB1 PHE 147 HB2 0.01 0.10 0.14 -0.04 3.15 3.36 2f7yB1 PHE 147 HB3 -0.43 0.06 -0.00 -0.04 3.06 2.64 2f7yB1 PHE 147 HD2 -0.13 0.00 -0.14 -0.04 7.28 6.98 2f7yB1 PHE 147 HE2 -0.08 0.01 -0.12 -0.04 7.38 7.14 2f7yB1 PHE 147 HZ -0.10 0.02 -0.10 -0.04 7.32 7.10 2f7yB1 PRO 148 HA -0.02 -0.02 0.30 -0.51 4.44 4.19 2f7yB1 PRO 148 HB2 -0.04 0.03 -0.06 -0.04 2.28 2.17 2f7yB1 PRO 148 HB3 -0.02 0.14 0.10 -0.04 2.02 2.21 2f7yB1 PRO 148 HG2 -0.03 0.11 0.00 -0.04 2.03 2.07 2f7yB1 PRO 148 HG3 -0.04 -0.04 -0.01 -0.04 2.03 1.90 2f7yB1 PRO 148 HD2 -0.02 0.12 -0.78 -0.04 3.68 2.96 2f7yB1 PRO 148 HD3 -0.01 0.14 -0.10 -0.04 3.65 3.64 2f7yB1 ALA 149 H -0.10 0.54 -0.50 -0.55 8.40 7.80 2f7yB1 ALA 149 HA 0.02 0.12 0.87 -0.75 4.34 4.60 2f7yB1 ALA 149 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 2f7yB1 ILE 150 H -0.26 0.52 0.04 -0.55 8.25 8.00 2f7yB1 ILE 150 HA -0.06 0.02 0.32 -0.75 4.18 3.71 2f7yB1 ILE 150 HB -0.91 0.09 0.14 -0.04 1.89 1.17 2f7yB1 ILE 150 HG12 0.10 -0.02 -0.07 -0.04 1.49 1.46 2f7yB1 ILE 150 HG13 0.05 0.05 -0.10 -0.04 1.21 1.17 2f7yB1 ILE 150 HG23 -0.29 -0.00 -0.16 -0.04 0.93 0.44 2f7yB1 ILE 150 HD13 0.12 -0.03 -0.16 -0.04 0.88 0.77 2f7yB1 PRO 151 HA -0.19 0.08 0.50 -0.51 4.44 4.33 2f7yB1 PRO 151 HB2 -0.14 0.03 -0.05 -0.04 2.28 2.07 2f7yB1 PRO 151 HB3 -0.21 0.09 0.06 -0.04 2.02 1.93 2f7yB1 PRO 151 HG2 -0.10 0.03 -0.06 -0.04 2.03 1.86 2f7yB1 PRO 151 HG3 -0.27 -0.00 -0.04 -0.04 2.03 1.68 2f7yB1 PRO 151 HD2 -0.23 0.11 -0.08 -0.04 3.68 3.43 2f7yB1 PRO 151 HD3 -0.87 0.20 0.18 -0.04 3.65 3.12 2f7yB1 TYR 152 H 0.04 0.20 -0.30 -0.55 8.29 7.67 2f7yB1 TYR 152 HA -0.07 0.04 0.53 -0.75 4.56 4.31 2f7yB1 TYR 152 HB2 -0.08 0.27 0.23 -0.04 3.06 3.44 2f7yB1 TYR 152 HB3 -0.04 0.08 0.13 -0.04 2.98 3.12 2f7yB1 TYR 152 HD2 -0.03 -0.00 0.02 -0.04 7.15 7.11 2f7yB1 TYR 152 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.76 2f7yB1 CYS 153 H -0.02 0.31 -0.20 -0.55 8.50 8.05 2f7yB1 CYS 153 HA -0.16 -0.02 0.37 -0.75 4.58 4.01 2f7yB1 CYS 153 HB2 0.05 0.04 0.11 -0.04 2.97 3.14 2f7yB1 CYS 153 HB3 -0.02 0.09 0.13 -0.04 2.97 3.13 2f7yB1 ILE 154 H -0.10 0.52 -0.01 -0.55 8.25 8.12 2f7yB1 ILE 154 HA -0.06 0.09 0.56 -0.75 4.18 4.01 2f7yB1 ILE 154 HB -0.09 0.04 0.15 -0.04 1.89 1.95 2f7yB1 ILE 154 HG12 -0.05 0.11 0.05 -0.04 1.49 1.55 2f7yB1 ILE 154 HG13 -0.08 -0.01 0.04 -0.04 1.21 1.12 2f7yB1 ILE 154 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.78 2f7yB1 ILE 154 HD13 -0.07 -0.05 -0.13 -0.04 0.88 0.59 2f7yB1 ASP 155 H -0.10 0.39 -0.21 -0.55 8.40 7.94 2f7yB1 ASP 155 HA -0.00 0.06 0.38 -0.75 4.63 4.31 2f7yB1 ASP 155 HB2 -0.15 0.23 0.23 -0.04 2.71 2.98 2f7yB1 ASP 155 HB3 -0.03 -0.11 -0.02 -0.04 2.70 2.50 2f7yB1 LEU 156 H -0.24 0.30 -0.37 -0.55 8.37 7.51 2f7yB1 LEU 156 HA -0.14 -0.01 0.29 -0.75 4.35 3.74 2f7yB1 LEU 156 HB2 -0.21 0.16 0.17 -0.04 1.64 1.72 2f7yB1 LEU 156 HB3 -0.15 -0.12 0.12 -0.04 1.64 1.45 2f7yB1 LEU 156 HG -0.87 0.26 0.04 -0.04 1.64 1.02 2f7yB1 LEU 156 HD13 -0.28 -0.05 -0.00 -0.04 0.93 0.55 2f7yB1 LEU 156 HD23 -0.26 -0.03 -0.04 -0.04 0.89 0.51 2f7yB1 GLU 158 HA -0.01 0.06 0.25 -0.75 4.29 3.84 2f7yB1 GLU 158 HB2 -0.01 -0.08 0.19 -0.04 2.09 2.16 2f7yB1 GLU 158 HB3 -0.00 -0.11 0.21 -0.04 1.99 2.05 2f7yB1 GLU 158 HG2 -0.01 0.02 0.03 -0.04 2.34 2.33 2f7yB1 GLU 158 HG3 -0.02 0.12 0.01 -0.04 2.34 2.40 2f7yB1 GLY 159 H -0.01 0.68 0.24 -0.55 8.43 8.78 2f7yB1 GLY 159 HA2 0.01 0.02 0.73 -0.51 4.01 4.27 2f7yB1 GLY 159 HA3 0.00 0.00 0.40 -0.51 4.01 3.90 2f7yB1 PRO 160 HA 0.08 -0.01 0.31 -0.51 4.44 4.31 2f7yB1 PRO 160 HB2 0.07 0.00 -0.12 -0.04 2.28 2.19 2f7yB1 PRO 160 HB3 0.07 0.00 0.09 -0.04 2.02 2.14 2f7yB1 PRO 160 HG2 0.04 -0.02 0.06 -0.04 2.03 2.08 2f7yB1 PRO 160 HG3 0.06 0.10 0.11 -0.04 2.03 2.26 2f7yB1 PRO 160 HD2 0.02 0.11 0.24 -0.04 3.68 4.01 2f7yB1 PRO 160 HD3 0.03 0.14 0.21 -0.04 3.65 4.00 2f7yB1 TYR 161 H 0.19 0.08 0.11 -0.55 8.29 8.12 2f7yB1 TYR 161 HA 0.01 0.17 0.69 -0.75 4.56 4.68 2f7yB1 TYR 161 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 2f7yB1 TYR 161 HB3 0.02 -0.08 0.17 -0.04 2.98 3.06 2f7yB1 TYR 161 HD2 0.02 0.00 -0.09 -0.04 7.15 7.03 2f7yB1 TYR 161 HE2 0.02 -0.03 -0.07 -0.04 6.85 6.72 2f7yB1 LEU 162 H -0.23 0.26 0.10 -0.55 8.37 7.95 2f7yB1 LEU 162 HA -0.00 0.08 0.54 -0.75 4.35 4.22 2f7yB1 LEU 162 HB2 -0.06 -0.04 -0.06 -0.04 1.64 1.43 2f7yB1 LEU 162 HB3 0.02 0.00 -0.04 -0.04 1.64 1.59 2f7yB1 LEU 162 HG 0.00 0.05 -0.14 -0.04 1.64 1.51 2f7yB1 LEU 162 HD13 -0.11 -0.01 0.08 -0.04 0.93 0.85 2f7yB1 LEU 162 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2f7yB1 GLU 163 H 0.03 0.14 0.18 -0.55 8.60 8.40 2f7yB1 GLU 163 HA -0.06 0.19 0.85 -0.75 4.29 4.52 2f7yB1 GLU 163 HB2 0.09 -0.05 0.04 -0.04 2.09 2.13 2f7yB1 GLU 163 HB3 0.07 0.04 -0.09 -0.04 1.99 1.97 2f7yB1 GLU 163 HG2 0.20 0.01 -0.03 -0.04 2.34 2.48 2f7yB1 GLU 163 HG3 0.22 0.06 -0.27 -0.04 2.34 2.32 2f7yB1 CYS 164 H 0.01 0.19 0.16 -0.55 8.50 8.32 2f7yB1 CYS 164 HA 0.04 0.19 1.10 -0.75 4.58 5.16 2f7yB1 CYS 164 HB2 0.02 -0.00 -0.01 -0.04 2.97 2.93 2f7yB1 CYS 164 HB3 0.01 0.18 0.03 -0.04 2.97 3.15 2f7yB1 ASN 165 H 0.04 0.70 0.26 -0.55 8.53 8.98 2f7yB1 ASN 165 HA 0.03 0.01 0.79 -0.75 4.76 4.84 2f7yB1 ASN 165 HB2 0.04 0.07 0.11 -0.04 2.88 3.06 2f7yB1 ASN 165 HB3 0.04 0.24 0.25 -0.04 2.79 3.28 2f7yB1 ASN 165 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 2f7yB1 ASN 165 HD22 0.03 0.19 0.03 -0.04 7.74 7.96 2f7yB1 GLU 166 H 0.03 0.22 0.12 -0.55 8.60 8.42 2f7yB1 GLU 166 HA 0.02 0.33 0.33 -0.75 4.29 4.21 2f7yB1 GLU 166 HB2 0.02 -0.03 -0.06 -0.04 2.09 1.98 2f7yB1 GLU 166 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 2f7yB1 GLU 166 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 2f7yB1 GLU 166 HG3 0.03 0.13 0.20 -0.04 2.34 2.65 2f7yB1 ALA 167 H 0.02 -0.04 -0.53 -0.55 8.40 7.30 2f7yB1 ALA 167 HA 0.02 0.11 0.45 -0.75 4.34 4.16 2f7yB1 ALA 167 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 2f7yB1 VAL 168 H 0.03 0.41 -0.15 -0.55 8.24 7.98 2f7yB1 VAL 168 HA 0.04 0.12 0.91 -0.75 4.13 4.44 2f7yB1 VAL 168 HB 0.11 -0.04 -0.11 -0.04 2.12 2.04 2f7yB1 VAL 168 HG13 0.04 -0.03 -0.04 -0.04 0.97 0.89 2f7yB1 VAL 168 HG23 0.06 0.10 0.14 -0.04 0.95 1.21 2f7yB1 ILE 169 H 0.01 0.51 0.14 -0.55 8.25 8.36 2f7yB1 ILE 169 HA -0.04 0.13 0.73 -0.75 4.18 4.25 2f7yB1 ILE 169 HB -0.28 0.01 -0.17 -0.04 1.89 1.42 2f7yB1 ILE 169 HG12 -0.13 -0.04 -0.34 -0.04 1.49 0.94 2f7yB1 ILE 169 HG13 -0.12 -0.03 -0.01 -0.04 1.21 1.01 2f7yB1 ILE 169 HG23 -0.28 -0.01 -0.06 -0.04 0.93 0.54 2f7yB1 ILE 169 HD13 -0.53 -0.01 -0.09 -0.04 0.88 0.21 2f7yB1 LYS 170 H -0.03 0.17 0.03 -0.55 8.42 8.04 2f7yB1 LYS 170 HA 0.01 0.20 0.95 -0.75 4.32 4.73 2f7yB1 LYS 170 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 2f7yB1 LYS 170 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 2f7yB1 LYS 170 HG2 0.00 0.17 -0.29 -0.04 1.46 1.30 2f7yB1 LYS 170 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 2f7yB1 LYS 170 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.57 2f7yB1 LYS 170 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2f7yB1 LYS 170 HE2 0.01 0.21 -0.08 -0.04 2.99 3.09 2f7yB1 LYS 170 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.83 2f7yB1 PRO 171 HA 0.01 0.13 0.64 -0.51 4.44 4.71 2f7yB1 PRO 171 HB2 -0.04 0.03 -0.09 -0.04 2.28 2.14 2f7yB1 PRO 171 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 2f7yB1 PRO 171 HG2 -0.02 0.00 0.02 -0.04 2.03 1.99 2f7yB1 PRO 171 HG3 -0.01 0.01 -0.02 -0.04 2.03 1.96 2f7yB1 PRO 171 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 2f7yB1 PRO 171 HD3 0.00 0.22 -0.10 -0.04 3.65 3.74 2f7yB1 PHE 172 H 0.10 0.66 0.33 -0.55 8.34 8.88 2f7yB1 PHE 172 HA -0.07 0.11 0.87 -0.75 4.62 4.77 2f7yB1 PHE 172 HB2 -0.08 0.02 0.04 -0.04 3.15 3.10 2f7yB1 PHE 172 HB3 -0.11 0.02 0.17 -0.04 3.06 3.10 2f7yB1 PHE 172 HD2 -0.13 0.03 -0.05 -0.04 7.28 7.09 2f7yB1 PHE 172 HE2 -0.11 -0.03 -0.06 -0.04 7.38 7.14 2f7yB1 PHE 172 HZ -0.09 -0.05 -0.06 -0.04 7.32 7.08 2f7yB1 ARG 173 H -0.43 0.18 0.06 -0.55 8.46 7.72 2f7yB1 ARG 173 HA -0.48 0.22 0.86 -0.75 4.34 4.18 2f7yB1 ARG 173 HB2 -0.12 -0.05 0.15 -0.04 1.90 1.83 2f7yB1 ARG 173 HB3 -0.05 0.06 0.04 -0.04 1.80 1.81 2f7yB1 ARG 173 HG2 0.02 0.07 -0.16 -0.04 1.67 1.56 2f7yB1 ARG 173 HG3 -0.06 -0.02 -0.35 -0.04 1.67 1.19 2f7yB1 ARG 173 HD2 0.09 -0.04 -0.06 -0.04 3.22 3.17 2f7yB1 ARG 173 HD3 0.21 0.00 -0.04 -0.04 3.22 3.35 2f7yB1 PRO 174 HA -0.49 0.12 0.42 -0.51 4.44 3.98 2f7yB1 PRO 174 HB2 -0.18 0.01 0.05 -0.04 2.28 2.12 2f7yB1 PRO 174 HB3 -0.16 0.01 0.01 -0.04 2.02 1.84 2f7yB1 PRO 174 HG2 -0.87 0.05 0.03 -0.04 2.03 1.20 2f7yB1 PRO 174 HG3 -0.40 0.03 0.00 -0.04 2.03 1.62 2f7yB1 PRO 174 HD2 -1.80 0.17 0.12 -0.04 3.68 2.13 2f7yB1 PRO 174 HD3 -1.19 0.14 -0.27 -0.04 3.65 2.30