============================================================================= 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 18 0.840 8.132 34.798 11.393 -99.200 -91.000 TYR 33 0.840 20.138 50.570 30.809 -99.200 -91.000 TRP 38 1.040 19.893 57.045 22.696 -99.200 -91.000 TRP6 38 1.020 19.645 54.942 21.657 -99.200 -91.000 TYR 42 0.840 16.211 47.820 14.140 -99.200 -91.000 PHE 94 1.000 31.684 44.531 28.362 -99.200 -91.000 PHE 104 1.000 17.295 36.185 36.443 -99.200 -91.000 PHE 141 1.000 24.436 51.672 28.908 -99.200 -91.000 TYR 146 0.840 36.600 54.949 33.356 -99.200 -91.000 TYR 154 0.840 30.478 62.414 30.696 -99.200 -91.000 PHE 165 1.000 33.655 53.846 39.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f7yA1 LYS 3 HA 0.09 -0.06 0.20 -0.75 4.32 3.79 2f7yA1 LYS 3 HB2 0.05 0.01 -0.07 -0.04 1.87 1.82 2f7yA1 LYS 3 HB3 0.06 -0.01 -0.13 -0.04 1.79 1.67 2f7yA1 LYS 3 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 2f7yA1 LYS 3 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 2f7yA1 LYS 3 HD2 0.03 0.03 -0.05 -0.04 1.69 1.65 2f7yA1 LYS 3 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 2f7yA1 LYS 3 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 2f7yA1 LYS 3 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2f7yA1 ALA 4 H 0.15 0.26 0.14 -0.55 8.40 8.40 2f7yA1 ALA 4 HA 0.11 0.13 0.71 -0.75 4.34 4.53 2f7yA1 ALA 4 HB3 0.17 -0.00 0.06 -0.04 1.41 1.60 2f7yA1 LYS 5 H 0.10 0.30 0.29 -0.55 8.42 8.56 2f7yA1 LYS 5 HA 0.18 0.22 0.88 -0.75 4.32 4.84 2f7yA1 LYS 5 HB2 0.08 0.17 0.10 -0.04 1.87 2.18 2f7yA1 LYS 5 HB3 0.09 -0.05 -0.02 -0.04 1.79 1.76 2f7yA1 LYS 5 HG2 0.06 -0.09 -0.02 -0.04 1.46 1.37 2f7yA1 LYS 5 HG3 0.07 -0.00 -0.23 -0.04 1.46 1.25 2f7yA1 LYS 5 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 2f7yA1 LYS 5 HD3 0.04 0.27 -0.01 -0.04 1.68 1.94 2f7yA1 LYS 5 HE2 0.04 -0.07 -0.02 -0.04 2.99 2.90 2f7yA1 LYS 5 HE3 0.03 -0.12 -0.03 -0.04 2.99 2.82 2f7yA1 ILE 6 H 0.34 0.69 0.24 -0.55 8.25 8.97 2f7yA1 ILE 6 HA 0.14 0.25 1.08 -0.75 4.18 4.90 2f7yA1 ILE 6 HB 0.48 -0.06 0.01 -0.04 1.89 2.28 2f7yA1 ILE 6 HG12 0.07 0.02 -0.05 -0.04 1.49 1.49 2f7yA1 ILE 6 HG13 0.21 -0.07 -0.47 -0.04 1.21 0.85 2f7yA1 ILE 6 HG23 0.07 0.01 -0.15 -0.04 0.93 0.82 2f7yA1 ILE 6 HD13 -0.34 -0.01 -0.13 -0.04 0.88 0.36 2f7yA1 GLY 7 H 0.10 0.65 0.41 -0.55 8.43 9.05 2f7yA1 GLY 7 HA2 0.13 0.22 0.89 -0.51 4.01 4.74 2f7yA1 GLY 7 HA3 0.09 0.03 0.39 -0.51 4.01 4.00 2f7yA1 ILE 8 H 0.16 0.79 0.35 -0.55 8.25 9.00 2f7yA1 ILE 8 HA 0.13 0.27 0.86 -0.75 4.18 4.69 2f7yA1 ILE 8 HB 0.28 -0.07 0.06 -0.04 1.89 2.12 2f7yA1 ILE 8 HG12 0.12 -0.07 -0.14 -0.04 1.49 1.36 2f7yA1 ILE 8 HG13 0.15 0.13 -0.22 -0.04 1.21 1.23 2f7yA1 ILE 8 HG23 0.16 -0.02 -0.14 -0.04 0.93 0.89 2f7yA1 ILE 8 HD13 0.27 0.01 -0.23 -0.04 0.88 0.89 2f7yA1 VAL 9 H 0.09 0.61 0.26 -0.55 8.24 8.65 2f7yA1 VAL 9 HA 0.04 0.30 1.03 -0.75 4.13 4.74 2f7yA1 VAL 9 HB 0.04 -0.05 0.06 -0.04 2.12 2.12 2f7yA1 VAL 9 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 2f7yA1 VAL 9 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 2f7yA1 THR 10 H 0.03 0.66 0.35 -0.55 8.28 8.77 2f7yA1 THR 10 HA 0.06 0.19 0.99 -0.75 4.39 4.87 2f7yA1 THR 10 HB 0.04 0.00 0.26 -0.04 4.32 4.58 2f7yA1 THR 10 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.10 2f7yA1 VAL 11 H 0.02 0.85 0.28 -0.55 8.24 8.84 2f7yA1 VAL 11 HA -0.01 0.29 0.80 -0.75 4.13 4.46 2f7yA1 VAL 11 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 2f7yA1 VAL 11 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 2f7yA1 VAL 11 HG23 0.01 0.03 -0.22 -0.04 0.95 0.73 2f7yA1 SER 12 H -0.02 0.82 0.10 -0.55 8.46 8.82 2f7yA1 SER 12 HA -0.02 0.04 0.70 -0.75 4.49 4.45 2f7yA1 SER 12 HB2 -0.00 0.16 -0.18 -0.04 3.95 3.89 2f7yA1 SER 12 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.84 2f7yA1 ASP 13 H -0.04 0.18 0.15 -0.55 8.40 8.15 2f7yA1 ASP 13 HA -0.05 0.06 0.55 -0.75 4.63 4.44 2f7yA1 ASP 13 HB2 -0.06 -0.04 0.21 -0.04 2.71 2.78 2f7yA1 ASP 13 HB3 -0.06 0.12 0.04 -0.04 2.70 2.75 2f7yA1 ARG 14 H -0.13 0.07 -0.06 -0.55 8.46 7.78 2f7yA1 ARG 14 HA -0.25 0.13 0.37 -0.75 4.34 3.83 2f7yA1 ARG 14 HB2 -0.28 -0.05 0.08 -0.04 1.90 1.62 2f7yA1 ARG 14 HB3 -0.89 0.06 -0.01 -0.04 1.80 0.91 2f7yA1 ARG 14 HG2 -0.53 0.06 0.03 -0.04 1.67 1.19 2f7yA1 ARG 14 HG3 -0.23 -0.02 -0.02 -0.04 1.67 1.36 2f7yA1 ARG 14 HD2 -0.11 0.04 0.01 -0.04 3.22 3.12 2f7yA1 ARG 14 HD3 -0.14 -0.05 0.04 -0.04 3.22 3.02 2f7yA1 ALA 15 H -0.08 0.03 -0.32 -0.55 8.40 7.48 2f7yA1 ALA 15 HA 0.04 0.26 0.54 -0.75 4.34 4.42 2f7yA1 ALA 15 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 2f7yA1 SER 16 H -0.04 0.35 -0.17 -0.55 8.46 8.06 2f7yA1 SER 16 HA -0.02 0.14 0.49 -0.75 4.49 4.34 2f7yA1 SER 16 HB2 -0.03 0.06 -0.09 -0.04 3.95 3.85 2f7yA1 SER 16 HB3 -0.04 -0.07 -0.32 -0.04 3.93 3.46 2f7yA1 ALA 17 H -0.05 0.19 -0.25 -0.55 8.40 7.73 2f7yA1 ALA 17 HA -0.01 0.07 0.55 -0.75 4.34 4.19 2f7yA1 ALA 17 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 2f7yA1 GLY 18 H 0.03 0.18 -0.43 -0.55 8.43 7.66 2f7yA1 GLY 18 HA2 0.04 0.12 0.10 -0.51 4.01 3.76 2f7yA1 GLY 18 HA3 0.04 0.17 0.31 -0.51 4.01 4.01 2f7yA1 ILE 19 H 0.23 0.04 -0.02 -0.55 8.25 7.95 2f7yA1 ILE 19 HA 0.07 0.39 0.64 -0.75 4.18 4.52 2f7yA1 ILE 19 HB 0.07 0.04 -0.01 -0.04 1.89 1.95 2f7yA1 ILE 19 HG12 -0.04 -0.06 -0.11 -0.04 1.49 1.24 2f7yA1 ILE 19 HG13 0.01 0.06 0.03 -0.04 1.21 1.27 2f7yA1 ILE 19 HG23 0.08 -0.02 0.04 -0.04 0.93 0.99 2f7yA1 ILE 19 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 2f7yA1 TYR 20 H -0.16 0.04 0.12 -0.55 8.29 7.74 2f7yA1 TYR 20 HA 0.01 0.00 0.26 -0.75 4.56 4.07 2f7yA1 TYR 20 HB2 0.01 -0.25 0.15 -0.04 3.06 2.92 2f7yA1 TYR 20 HB3 0.01 0.10 0.08 -0.04 2.98 3.13 2f7yA1 TYR 20 HD2 0.01 -0.01 -0.01 -0.04 7.15 7.09 2f7yA1 TYR 20 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 2f7yA1 GLU 21 H 0.04 0.03 0.16 -0.55 8.60 8.28 2f7yA1 GLU 21 HA 0.08 0.24 0.29 -0.75 4.29 4.14 2f7yA1 GLU 21 HB2 0.04 0.03 0.05 -0.04 2.09 2.16 2f7yA1 GLU 21 HB3 0.02 0.12 0.11 -0.04 1.99 2.20 2f7yA1 GLU 21 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2f7yA1 GLU 21 HG3 0.03 -0.12 -0.23 -0.04 2.34 1.98 2f7yA1 ASP 22 H 0.08 0.24 0.07 -0.55 8.40 8.24 2f7yA1 ASP 22 HA 0.08 0.12 0.53 -0.75 4.63 4.60 2f7yA1 ASP 22 HB2 0.12 0.15 0.01 -0.04 2.71 2.95 2f7yA1 ASP 22 HB3 0.18 0.09 0.17 -0.04 2.70 3.11 2f7yA1 ILE 23 H 0.05 0.35 0.22 -0.55 8.25 8.32 2f7yA1 ILE 23 HA 0.01 0.14 0.41 -0.75 4.18 3.98 2f7yA1 ILE 23 HB 0.00 0.02 0.09 -0.04 1.89 1.96 2f7yA1 ILE 23 HG12 0.02 0.04 0.05 -0.04 1.49 1.56 2f7yA1 ILE 23 HG13 0.04 0.02 0.18 -0.04 1.21 1.40 2f7yA1 ILE 23 HG23 0.01 0.03 -0.03 -0.04 0.93 0.90 2f7yA1 ILE 23 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.84 2f7yA1 SER 24 H 0.04 0.04 -0.16 -0.55 8.46 7.84 2f7yA1 SER 24 HA 0.01 0.14 0.40 -0.75 4.49 4.28 2f7yA1 SER 24 HB2 0.02 0.22 0.08 -0.04 3.95 4.22 2f7yA1 SER 24 HB3 0.02 -0.05 0.10 -0.04 3.93 3.97 2f7yA1 GLY 25 H 0.07 0.03 -0.16 -0.55 8.43 7.83 2f7yA1 GLY 25 HA2 0.05 0.15 0.45 -0.51 4.01 4.15 2f7yA1 GLY 25 HA3 0.10 0.08 0.20 -0.51 4.01 3.88 2f7yA1 LYS 26 H -0.02 0.29 -0.30 -0.55 8.42 7.84 2f7yA1 LYS 26 HA -0.11 0.09 0.53 -0.75 4.32 4.08 2f7yA1 LYS 26 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 2f7yA1 LYS 26 HB3 -0.02 0.11 0.18 -0.04 1.79 2.02 2f7yA1 LYS 26 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.36 2f7yA1 LYS 26 HG3 -0.04 -0.03 -0.38 -0.04 1.46 0.98 2f7yA1 LYS 26 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 2f7yA1 LYS 26 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2f7yA1 LYS 26 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2f7yA1 LYS 26 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2f7yA1 ALA 27 H -0.02 0.50 -0.15 -0.55 8.40 8.18 2f7yA1 ALA 27 HA -0.04 0.03 0.39 -0.75 4.34 3.96 2f7yA1 ALA 27 HB3 -0.03 0.05 0.13 -0.04 1.41 1.52 2f7yA1 ILE 28 H -0.03 0.22 -0.48 -0.55 8.25 7.41 2f7yA1 ILE 28 HA -0.07 0.08 0.47 -0.75 4.18 3.91 2f7yA1 ILE 28 HB 0.01 0.08 0.09 -0.04 1.89 2.03 2f7yA1 ILE 28 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.38 2f7yA1 ILE 28 HG13 0.00 0.12 -0.00 -0.04 1.21 1.29 2f7yA1 ILE 28 HG23 0.02 0.01 -0.24 -0.04 0.93 0.68 2f7yA1 ILE 28 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.69 2f7yA1 ILE 29 H -0.02 0.48 -0.06 -0.55 8.25 8.10 2f7yA1 ILE 29 HA 0.24 0.08 0.56 -0.75 4.18 4.30 2f7yA1 ILE 29 HB -0.05 0.03 0.17 -0.04 1.89 2.01 2f7yA1 ILE 29 HG12 0.16 0.02 0.00 -0.04 1.49 1.63 2f7yA1 ILE 29 HG13 0.03 -0.01 0.00 -0.04 1.21 1.19 2f7yA1 ILE 29 HG23 0.05 0.00 -0.11 -0.04 0.93 0.83 2f7yA1 ILE 29 HD13 -0.32 -0.02 -0.07 -0.04 0.88 0.43 2f7yA1 ASP 30 H -0.03 0.58 -0.21 -0.55 8.40 8.19 2f7yA1 ASP 30 HA -0.01 0.03 0.32 -0.75 4.63 4.22 2f7yA1 ASP 30 HB2 -0.06 0.05 0.10 -0.04 2.71 2.76 2f7yA1 ASP 30 HB3 -0.06 -0.03 -0.07 -0.04 2.70 2.50 2f7yA1 THR 31 H -0.14 0.36 -0.36 -0.55 8.28 7.60 2f7yA1 THR 31 HA -0.34 0.02 0.38 -0.75 4.39 3.70 2f7yA1 THR 31 HB -0.29 0.10 0.14 -0.04 4.32 4.22 2f7yA1 THR 31 HG23 -0.78 -0.01 -0.12 -0.04 1.22 0.27 2f7yA1 LEU 32 H -0.25 0.42 -0.25 -0.55 8.37 7.75 2f7yA1 LEU 32 HA -0.62 0.01 0.37 -0.75 4.35 3.36 2f7yA1 LEU 32 HB2 -0.29 0.09 0.12 -0.04 1.64 1.52 2f7yA1 LEU 32 HB3 -1.15 -0.01 -0.02 -0.04 1.64 0.42 2f7yA1 LEU 32 HG -0.28 0.08 0.03 -0.04 1.64 1.43 2f7yA1 LEU 32 HD13 -0.22 -0.02 -0.12 -0.04 0.93 0.52 2f7yA1 LEU 32 HD23 -0.35 -0.01 -0.06 -0.04 0.89 0.42 2f7yA1 ASN 33 H 0.04 0.46 -0.22 -0.55 8.53 8.26 2f7yA1 ASN 33 HA 0.23 0.11 0.62 -0.75 4.76 4.96 2f7yA1 ASN 33 HB2 0.07 0.07 0.12 -0.04 2.88 3.11 2f7yA1 ASN 33 HB3 0.09 -0.04 -0.02 -0.04 2.79 2.79 2f7yA1 ASN 33 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.95 2f7yA1 ASN 33 HD22 0.06 -0.06 -0.05 -0.04 7.74 7.65 2f7yA1 ASP 34 H -0.13 0.39 -0.20 -0.55 8.40 7.92 2f7yA1 ASP 34 HA -0.01 -0.02 0.45 -0.75 4.63 4.30 2f7yA1 ASP 34 HB2 -0.27 0.21 0.21 -0.04 2.71 2.82 2f7yA1 ASP 34 HB3 -0.05 -0.06 -0.06 -0.04 2.70 2.49 2f7yA1 TYR 35 H -0.19 0.33 -0.25 -0.55 8.29 7.63 2f7yA1 TYR 35 HA -0.12 -0.02 0.51 -0.75 4.56 4.18 2f7yA1 TYR 35 HB2 -0.52 0.11 0.17 -0.04 3.06 2.78 2f7yA1 TYR 35 HB3 -0.43 -0.07 -0.05 -0.04 2.98 2.39 2f7yA1 TYR 35 HD2 -0.98 -0.02 -0.17 -0.04 7.15 5.93 2f7yA1 TYR 35 HE2 -0.23 -0.02 -0.13 -0.04 6.85 6.43 2f7yA1 LEU 36 H -0.06 0.52 0.02 -0.55 8.37 8.30 2f7yA1 LEU 36 HA 0.03 0.12 0.46 -0.75 4.35 4.20 2f7yA1 LEU 36 HB2 -0.16 0.07 0.13 -0.04 1.64 1.64 2f7yA1 LEU 36 HB3 0.01 0.06 0.04 -0.04 1.64 1.71 2f7yA1 LEU 36 HG -0.26 -0.06 -0.01 -0.04 1.64 1.28 2f7yA1 LEU 36 HD13 -0.92 -0.01 -0.09 -0.04 0.93 -0.13 2f7yA1 LEU 36 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.79 2f7yA1 THR 37 H 0.07 0.53 0.31 -0.55 8.28 8.64 2f7yA1 THR 37 HA 0.09 0.23 0.92 -0.75 4.39 4.88 2f7yA1 THR 37 HB 0.06 -0.07 0.03 -0.04 4.32 4.31 2f7yA1 THR 37 HG23 0.05 -0.00 -0.18 -0.04 1.22 1.05 2f7yA1 SER 38 H 0.10 0.14 0.22 -0.55 8.46 8.38 2f7yA1 SER 38 HA 0.11 0.09 0.75 -0.75 4.49 4.68 2f7yA1 SER 38 HB2 0.13 0.12 0.15 -0.04 3.95 4.30 2f7yA1 SER 38 HB3 0.12 0.00 0.17 -0.04 3.93 4.18 2f7yA1 GLU 39 H 0.12 0.08 0.16 -0.55 8.60 8.41 2f7yA1 GLU 39 HA 0.17 0.07 0.51 -0.75 4.29 4.28 2f7yA1 GLU 39 HB2 0.09 -0.03 0.18 -0.04 2.09 2.29 2f7yA1 GLU 39 HB3 0.07 0.04 -0.04 -0.04 1.99 2.02 2f7yA1 GLU 39 HG2 0.03 0.02 0.03 -0.04 2.34 2.39 2f7yA1 GLU 39 HG3 0.07 0.00 0.05 -0.04 2.34 2.42 2f7yA1 TRP 40 H 0.19 0.21 0.22 -0.55 7.97 8.04 2f7yA1 TRP 40 HA 0.03 0.23 0.57 -0.75 4.62 4.70 2f7yA1 TRP 40 HB2 0.05 0.03 -0.05 -0.04 3.23 3.22 2f7yA1 TRP 40 HB3 0.05 0.01 -0.17 -0.04 3.23 3.09 2f7yA1 TRP 40 HD1 0.03 0.16 0.00 -0.04 7.22 7.37 2f7yA1 TRP 40 HE1 -0.01 0.02 -0.10 -0.04 10.20 10.07 2f7yA1 TRP 40 HE3 0.04 0.07 -0.42 -0.04 7.59 7.23 2f7yA1 TRP 40 HZ2 -0.05 0.02 -0.09 -0.04 7.44 7.28 2f7yA1 TRP 40 HZ3 0.01 0.00 -0.11 -0.04 7.13 6.99 2f7yA1 TRP 40 HH2 -0.05 -0.08 -0.02 -0.04 7.19 7.00 2f7yA1 GLU 41 H 0.17 0.80 0.32 -0.55 8.60 9.34 2f7yA1 GLU 41 HA -0.37 0.20 1.03 -0.75 4.29 4.39 2f7yA1 GLU 41 HB2 -0.05 -0.03 -0.01 -0.04 2.09 1.96 2f7yA1 GLU 41 HB3 0.03 0.02 0.14 -0.04 1.99 2.14 2f7yA1 GLU 41 HG2 -0.02 -0.02 -0.45 -0.04 2.34 1.81 2f7yA1 GLU 41 HG3 -0.12 0.04 0.01 -0.04 2.34 2.23 2f7yA1 PRO 42 HA 0.27 0.29 0.75 -0.51 4.44 5.25 2f7yA1 PRO 42 HB2 -0.03 -0.04 -0.04 -0.04 2.28 2.13 2f7yA1 PRO 42 HB3 -0.17 0.01 0.05 -0.04 2.02 1.88 2f7yA1 PRO 42 HG2 -0.21 -0.01 0.16 -0.04 2.03 1.93 2f7yA1 PRO 42 HG3 -0.45 0.01 0.08 -0.04 2.03 1.62 2f7yA1 PRO 42 HD2 -0.42 0.08 0.28 -0.04 3.68 3.58 2f7yA1 PRO 42 HD3 -1.28 0.21 0.09 -0.04 3.65 2.63 2f7yA1 ILE 43 H 0.16 0.83 0.32 -0.55 8.25 9.01 2f7yA1 ILE 43 HA 0.07 0.11 0.83 -0.75 4.18 4.43 2f7yA1 ILE 43 HB 0.09 -0.05 0.09 -0.04 1.89 1.98 2f7yA1 ILE 43 HG12 0.09 0.04 -0.21 -0.04 1.49 1.37 2f7yA1 ILE 43 HG13 0.06 0.05 -0.13 -0.04 1.21 1.15 2f7yA1 ILE 43 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 2f7yA1 ILE 43 HD13 0.03 0.03 -0.12 -0.04 0.88 0.77 2f7yA1 TYR 44 H 0.16 0.20 0.10 -0.55 8.29 8.20 2f7yA1 TYR 44 HA 0.04 0.33 0.89 -0.75 4.56 5.06 2f7yA1 TYR 44 HB2 0.03 -0.00 -0.15 -0.04 3.06 2.89 2f7yA1 TYR 44 HB3 0.00 0.01 0.06 -0.04 2.98 3.01 2f7yA1 TYR 44 HD2 0.02 0.08 -0.05 -0.04 7.15 7.16 2f7yA1 TYR 44 HE2 0.02 -0.06 -0.10 -0.04 6.85 6.66 2f7yA1 GLN 45 H -0.14 0.58 0.39 -0.55 8.47 8.75 2f7yA1 GLN 45 HA -0.31 0.09 0.71 -0.75 4.36 4.10 2f7yA1 GLN 45 HB2 -0.06 -0.01 0.03 -0.04 2.15 2.07 2f7yA1 GLN 45 HB3 -0.10 0.00 -0.03 -0.04 2.02 1.86 2f7yA1 GLN 45 HG2 -0.05 0.14 -0.67 -0.04 2.40 1.78 2f7yA1 GLN 45 HG3 -0.02 0.02 -0.17 -0.04 2.39 2.18 2f7yA1 GLN 45 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 2f7yA1 GLN 45 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.54 2f7yA1 VAL 46 H -0.26 0.27 0.20 -0.55 8.24 7.90 2f7yA1 VAL 46 HA -0.10 0.11 0.92 -0.75 4.13 4.30 2f7yA1 VAL 46 HB -0.12 0.06 0.10 -0.04 2.12 2.12 2f7yA1 VAL 46 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 2f7yA1 VAL 46 HG23 -0.21 -0.02 -0.08 -0.04 0.95 0.60 2f7yA1 ILE 47 H -0.04 0.68 0.35 -0.55 8.25 8.69 2f7yA1 ILE 47 HA -0.04 0.18 0.84 -0.75 4.18 4.41 2f7yA1 ILE 47 HB -0.03 -0.01 -0.01 -0.04 1.89 1.81 2f7yA1 ILE 47 HG12 -0.03 0.05 -0.20 -0.04 1.49 1.26 2f7yA1 ILE 47 HG13 -0.02 -0.08 -0.19 -0.04 1.21 0.87 2f7yA1 ILE 47 HG23 -0.04 -0.00 -0.28 -0.04 0.93 0.56 2f7yA1 ILE 47 HD13 -0.01 -0.01 -0.23 -0.04 0.88 0.58 2f7yA1 PRO 48 HA -0.03 0.03 0.32 -0.51 4.44 4.25 2f7yA1 PRO 48 HB2 -0.02 0.01 -0.09 -0.04 2.28 2.13 2f7yA1 PRO 48 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 2f7yA1 PRO 48 HG2 -0.02 -0.02 0.01 -0.04 2.03 1.96 2f7yA1 PRO 48 HG3 -0.02 0.10 0.03 -0.04 2.03 2.10 2f7yA1 PRO 48 HD2 -0.03 0.14 0.20 -0.04 3.68 3.96 2f7yA1 PRO 48 HD3 -0.03 0.21 0.11 -0.04 3.65 3.90 2f7yA1 ASP 49 H -0.02 0.02 -0.00 -0.55 8.40 7.85 2f7yA1 ASP 49 HA -0.01 0.09 0.40 -0.75 4.63 4.36 2f7yA1 ASP 49 HB2 -0.02 -0.04 0.21 -0.04 2.71 2.82 2f7yA1 ASP 49 HB3 -0.01 0.24 0.22 -0.04 2.70 3.10 2f7yA1 GLU 50 H -0.01 0.55 -0.02 -0.55 8.60 8.57 2f7yA1 GLU 50 HA -0.01 0.19 0.86 -0.75 4.29 4.58 2f7yA1 GLU 50 HB2 -0.01 -0.03 -0.33 -0.04 2.09 1.67 2f7yA1 GLU 50 HB3 -0.01 -0.11 0.03 -0.04 1.99 1.86 2f7yA1 GLU 50 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 2f7yA1 GLU 50 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 2f7yA1 GLN 51 H -0.01 0.24 0.11 -0.55 8.47 8.27 2f7yA1 GLN 51 HA -0.00 0.06 0.06 -0.75 4.36 3.72 2f7yA1 GLN 51 HB2 -0.00 0.05 0.07 -0.04 2.15 2.23 2f7yA1 GLN 51 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 2f7yA1 GLN 51 HG2 -0.00 0.03 -0.21 -0.04 2.40 2.17 2f7yA1 GLN 51 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.33 2f7yA1 GLN 51 HE21 -0.00 0.06 -0.14 -0.04 6.97 6.85 2f7yA1 GLN 51 HE22 -0.00 0.03 -0.19 -0.04 7.69 7.48 2f7yA1 ASP 52 H -0.01 0.07 -0.11 -0.55 8.40 7.81 2f7yA1 ASP 52 HA -0.01 0.13 0.46 -0.75 4.63 4.47 2f7yA1 ASP 52 HB2 -0.01 0.07 0.01 -0.04 2.71 2.74 2f7yA1 ASP 52 HB3 -0.01 0.04 0.06 -0.04 2.70 2.76 2f7yA1 VAL 53 H -0.01 0.13 -0.25 -0.55 8.24 7.56 2f7yA1 VAL 53 HA -0.01 0.08 0.47 -0.75 4.13 3.92 2f7yA1 VAL 53 HB -0.01 0.10 0.09 -0.04 2.12 2.26 2f7yA1 VAL 53 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 2f7yA1 VAL 53 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.86 2f7yA1 ILE 54 H -0.01 0.45 -0.06 -0.55 8.25 8.08 2f7yA1 ILE 54 HA -0.01 0.05 0.44 -0.75 4.18 3.91 2f7yA1 ILE 54 HB -0.00 0.05 0.01 -0.04 1.89 1.91 2f7yA1 ILE 54 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.37 2f7yA1 ILE 54 HG13 -0.01 0.13 -0.02 -0.04 1.21 1.27 2f7yA1 ILE 54 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2f7yA1 ILE 54 HD13 -0.00 -0.05 -0.22 -0.04 0.88 0.56 2f7yA1 GLU 55 H -0.01 0.56 -0.07 -0.55 8.60 8.55 2f7yA1 GLU 55 HA -0.00 0.09 0.40 -0.75 4.29 4.02 2f7yA1 GLU 55 HB2 -0.00 0.02 0.13 -0.04 2.09 2.20 2f7yA1 GLU 55 HB3 -0.00 0.03 -0.02 -0.04 1.99 1.95 2f7yA1 GLU 55 HG2 -0.00 0.15 0.09 -0.04 2.34 2.54 2f7yA1 GLU 55 HG3 -0.00 0.14 0.10 -0.04 2.34 2.54 2f7yA1 THR 56 H -0.01 0.45 -0.19 -0.55 8.28 7.99 2f7yA1 THR 56 HA -0.00 0.01 0.31 -0.75 4.39 3.96 2f7yA1 THR 56 HB -0.01 0.04 0.17 -0.04 4.32 4.48 2f7yA1 THR 56 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.06 2f7yA1 THR 57 H -0.01 0.61 -0.14 -0.55 8.28 8.19 2f7yA1 THR 57 HA -0.00 -0.02 0.51 -0.75 4.39 4.12 2f7yA1 THR 57 HB -0.00 0.08 0.04 -0.04 4.32 4.39 2f7yA1 THR 57 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 2f7yA1 LEU 58 H -0.00 0.53 -0.15 -0.55 8.37 8.20 2f7yA1 LEU 58 HA 0.01 -0.01 0.25 -0.75 4.35 3.84 2f7yA1 LEU 58 HB2 -0.00 0.06 0.06 -0.04 1.64 1.72 2f7yA1 LEU 58 HB3 -0.00 0.00 -0.09 -0.04 1.64 1.51 2f7yA1 LEU 58 HG 0.00 0.20 -0.07 -0.04 1.64 1.73 2f7yA1 LEU 58 HD13 -0.00 -0.02 -0.25 -0.04 0.93 0.61 2f7yA1 LEU 58 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 2f7yA1 ILE 59 H -0.00 0.56 -0.14 -0.55 8.25 8.12 2f7yA1 ILE 59 HA -0.00 0.06 0.42 -0.75 4.18 3.90 2f7yA1 ILE 59 HB -0.00 0.05 0.10 -0.04 1.89 2.00 2f7yA1 ILE 59 HG12 -0.00 0.02 0.00 -0.04 1.49 1.46 2f7yA1 ILE 59 HG13 -0.00 0.11 0.03 -0.04 1.21 1.30 2f7yA1 ILE 59 HG23 -0.00 -0.03 -0.16 -0.04 0.93 0.69 2f7yA1 ILE 59 HD13 -0.00 -0.04 -0.11 -0.04 0.88 0.68 2f7yA1 LYS 60 H 0.00 0.49 -0.18 -0.55 8.42 8.18 2f7yA1 LYS 60 HA 0.00 -0.05 0.28 -0.75 4.32 3.80 2f7yA1 LYS 60 HB2 0.00 -0.05 0.08 -0.04 1.87 1.86 2f7yA1 LYS 60 HB3 0.00 0.18 0.17 -0.04 1.79 2.09 2f7yA1 LYS 60 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2f7yA1 LYS 60 HG3 0.01 -0.10 0.09 -0.04 1.46 1.42 2f7yA1 LYS 60 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2f7yA1 LYS 60 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2f7yA1 LYS 60 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2f7yA1 LYS 60 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.94 2f7yA1 ALA 62 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2f7yA1 ALA 62 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2f7yA1 ASP 63 H 0.01 0.55 -0.70 -0.55 8.40 7.72 2f7yA1 ASP 63 HA 0.00 0.09 0.27 -0.75 4.63 4.24 2f7yA1 ASP 63 HB2 0.00 0.20 0.08 -0.04 2.71 2.94 2f7yA1 ASP 63 HB3 0.00 -0.11 -0.07 -0.04 2.70 2.48 2f7yA1 GLU 64 H 0.01 0.47 0.26 -0.55 8.60 8.80 2f7yA1 GLU 64 HA 0.01 0.14 0.86 -0.75 4.29 4.54 2f7yA1 GLU 64 HB2 0.01 0.12 0.18 -0.04 2.09 2.36 2f7yA1 GLU 64 HB3 0.01 -0.05 0.02 -0.04 1.99 1.92 2f7yA1 GLU 64 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.26 2f7yA1 GLU 64 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 2f7yA1 GLN 65 H 0.01 0.44 0.18 -0.55 8.47 8.56 2f7yA1 GLN 65 HA 0.02 0.16 0.67 -0.75 4.36 4.45 2f7yA1 GLN 65 HB2 0.02 0.07 -0.11 -0.04 2.15 2.09 2f7yA1 GLN 65 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 2f7yA1 GLN 65 HG2 0.02 0.01 -0.07 -0.04 2.40 2.32 2f7yA1 GLN 65 HG3 0.01 -0.03 -0.11 -0.04 2.39 2.22 2f7yA1 GLN 65 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 2f7yA1 GLN 65 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 2f7yA1 ASP 66 H 0.02 0.08 -0.47 -0.55 8.40 7.48 2f7yA1 ASP 66 HA 0.02 0.27 0.20 -0.75 4.63 4.36 2f7yA1 ASP 66 HB2 0.02 0.04 -0.20 -0.04 2.71 2.53 2f7yA1 ASP 66 HB3 0.02 0.00 0.09 -0.04 2.70 2.78 2f7yA1 CYS 67 H 0.03 -0.00 -0.35 -0.55 8.50 7.63 2f7yA1 CYS 67 HA 0.06 0.14 0.65 -0.75 4.58 4.68 2f7yA1 CYS 67 HB2 0.04 0.03 -0.05 -0.04 2.97 2.95 2f7yA1 CYS 67 HB3 0.06 0.03 -0.07 -0.04 2.97 2.95 2f7yA1 CYS 68 H 0.06 0.43 0.44 -0.55 8.50 8.88 2f7yA1 CYS 68 HA 0.01 0.24 0.66 -0.75 4.58 4.74 2f7yA1 CYS 68 HB2 0.00 0.02 0.19 -0.04 2.97 3.14 2f7yA1 CYS 68 HB3 0.03 0.06 0.20 -0.04 2.97 3.22 2f7yA1 LEU 69 H 0.05 0.23 0.22 -0.55 8.37 8.32 2f7yA1 LEU 69 HA -0.01 0.31 0.84 -0.75 4.35 4.74 2f7yA1 LEU 69 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.64 2f7yA1 LEU 69 HB3 0.05 -0.07 0.09 -0.04 1.64 1.66 2f7yA1 LEU 69 HG 0.06 -0.02 -0.34 -0.04 1.64 1.30 2f7yA1 LEU 69 HD13 0.01 0.04 -0.08 -0.04 0.93 0.86 2f7yA1 LEU 69 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.87 2f7yA1 ILE 70 H 0.00 0.76 0.33 -0.55 8.25 8.79 2f7yA1 ILE 70 HA 0.06 0.16 0.85 -0.75 4.18 4.49 2f7yA1 ILE 70 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 2f7yA1 ILE 70 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.38 2f7yA1 ILE 70 HG13 0.03 -0.02 -0.60 -0.04 1.21 0.58 2f7yA1 ILE 70 HG23 0.03 -0.04 -0.25 -0.04 0.93 0.64 2f7yA1 ILE 70 HD13 0.01 0.02 -0.07 -0.04 0.88 0.81 2f7yA1 VAL 71 H 0.07 0.69 0.23 -0.55 8.24 8.68 2f7yA1 VAL 71 HA 0.04 0.30 1.07 -0.75 4.13 4.79 2f7yA1 VAL 71 HB 0.06 0.02 0.03 -0.04 2.12 2.19 2f7yA1 VAL 71 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 2f7yA1 VAL 71 HG23 0.07 -0.00 0.04 -0.04 0.95 1.01 2f7yA1 THR 72 H 0.04 0.57 0.40 -0.55 8.28 8.74 2f7yA1 THR 72 HA 0.05 0.19 0.95 -0.75 4.39 4.83 2f7yA1 THR 72 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 2f7yA1 THR 72 HG23 0.02 0.02 -0.23 -0.04 1.22 0.99 2f7yA1 THR 73 H 0.04 0.58 0.36 -0.55 8.28 8.71 2f7yA1 THR 73 HA 0.03 0.26 0.53 -0.75 4.39 4.46 2f7yA1 THR 73 HB 0.04 0.13 -0.07 -0.04 4.32 4.38 2f7yA1 THR 73 HG23 0.06 -0.04 -0.11 -0.04 1.22 1.10 2f7yA1 GLY 74 H 0.02 0.29 -0.07 -0.55 8.43 8.12 2f7yA1 GLY 74 HA2 0.02 -0.14 0.35 -0.51 4.01 3.73 2f7yA1 GLY 74 HA3 0.01 0.35 0.84 -0.51 4.01 4.70 2f7yA1 GLY 75 H 0.01 0.06 0.19 -0.55 8.43 8.14 2f7yA1 GLY 75 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2f7yA1 GLY 75 HA3 0.00 0.08 0.16 -0.51 4.01 3.74 2f7yA1 THR 76 H 0.01 -0.04 -0.10 -0.55 8.28 7.60 2f7yA1 THR 76 HA 0.01 0.35 0.93 -0.75 4.39 4.93 2f7yA1 THR 76 HB 0.02 -0.08 0.06 -0.04 4.32 4.27 2f7yA1 THR 76 HG23 0.02 0.06 -0.28 -0.04 1.22 0.98 2f7yA1 GLY 77 H 0.01 -0.14 0.02 -0.55 8.43 7.78 2f7yA1 GLY 77 HA2 0.01 0.27 0.71 -0.51 4.01 4.49 2f7yA1 GLY 77 HA3 0.01 -0.11 0.38 -0.51 4.01 3.79 2f7yA1 PRO 78 HA 0.01 0.24 0.61 -0.51 4.44 4.79 2f7yA1 PRO 78 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 2f7yA1 PRO 78 HB3 0.01 0.13 0.14 -0.04 2.02 2.26 2f7yA1 PRO 78 HG2 0.01 -0.06 0.04 -0.04 2.03 1.97 2f7yA1 PRO 78 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2f7yA1 PRO 78 HD2 0.01 -0.07 0.22 -0.04 3.68 3.80 2f7yA1 PRO 78 HD3 0.01 0.33 0.17 -0.04 3.65 4.13 2f7yA1 ALA 79 H 0.01 -0.06 -0.23 -0.55 8.40 7.57 2f7yA1 ALA 79 HA 0.00 0.10 0.42 -0.75 4.34 4.11 2f7yA1 ALA 79 HB3 0.00 -0.03 0.08 -0.04 1.41 1.42 2f7yA1 LYS 80 H 0.00 0.10 0.18 -0.55 8.42 8.14 2f7yA1 LYS 80 HA 0.00 0.28 0.33 -0.75 4.32 4.18 2f7yA1 LYS 80 HB2 -0.00 0.02 0.05 -0.04 1.87 1.89 2f7yA1 LYS 80 HB3 0.00 0.09 0.09 -0.04 1.79 1.93 2f7yA1 LYS 80 HG2 -0.00 -0.16 0.18 -0.04 1.46 1.44 2f7yA1 LYS 80 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 2f7yA1 LYS 80 HD2 0.00 0.08 0.06 -0.04 1.69 1.79 2f7yA1 LYS 80 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 2f7yA1 LYS 80 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 2f7yA1 LYS 80 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2f7yA1 ARG 81 H -0.00 -0.02 -0.20 -0.55 8.46 7.69 2f7yA1 ARG 81 HA -0.00 0.15 0.55 -0.75 4.34 4.29 2f7yA1 ARG 81 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2f7yA1 ARG 81 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 2f7yA1 ARG 81 HG2 -0.00 -0.08 -0.07 -0.04 1.67 1.47 2f7yA1 ARG 81 HG3 -0.01 -0.03 -0.23 -0.04 1.67 1.36 2f7yA1 ARG 81 HD2 -0.01 0.04 0.02 -0.04 3.22 3.24 2f7yA1 ARG 81 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2f7yA1 ASP 82 H -0.00 0.34 -0.51 -0.55 8.40 7.69 2f7yA1 ASP 82 HA -0.00 -0.12 0.60 -0.75 4.63 4.36 2f7yA1 ASP 82 HB2 0.00 0.41 0.01 -0.04 2.71 3.10 2f7yA1 ASP 82 HB3 0.01 0.04 -0.39 -0.04 2.70 2.32 2f7yA1 VAL 83 H -0.00 0.08 0.18 -0.55 8.24 7.94 2f7yA1 VAL 83 HA 0.00 0.24 0.74 -0.75 4.13 4.36 2f7yA1 VAL 83 HB -0.00 -0.08 0.12 -0.04 2.12 2.12 2f7yA1 VAL 83 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.72 2f7yA1 VAL 83 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.78 2f7yA1 THR 84 H 0.00 0.35 0.10 -0.55 8.28 8.19 2f7yA1 THR 84 HA 0.00 -0.03 0.37 -0.75 4.39 3.98 2f7yA1 THR 84 HB 0.01 0.11 -0.07 -0.04 4.32 4.33 2f7yA1 THR 84 HG23 0.01 0.00 -0.13 -0.04 1.22 1.05 2f7yA1 PRO 85 HA 0.00 0.06 0.42 -0.51 4.44 4.41 2f7yA1 PRO 85 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 2f7yA1 PRO 85 HB3 0.01 0.18 0.03 -0.04 2.02 2.20 2f7yA1 PRO 85 HG2 0.01 0.09 -0.07 -0.04 2.03 2.02 2f7yA1 PRO 85 HG3 0.01 -0.06 -0.16 -0.04 2.03 1.78 2f7yA1 PRO 85 HD2 0.01 0.11 -0.10 -0.04 3.68 3.66 2f7yA1 PRO 85 HD3 0.01 0.28 0.11 -0.04 3.65 4.02 2f7yA1 GLU 86 H 0.00 0.16 -0.28 -0.55 8.60 7.94 2f7yA1 GLU 86 HA -0.00 0.09 0.45 -0.75 4.29 4.07 2f7yA1 GLU 86 HB2 -0.00 0.07 0.15 -0.04 2.09 2.27 2f7yA1 GLU 86 HB3 -0.00 -0.02 -0.05 -0.04 1.99 1.88 2f7yA1 GLU 86 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2f7yA1 GLU 86 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 2f7yA1 ALA 87 H -0.00 0.49 -0.08 -0.55 8.40 8.27 2f7yA1 ALA 87 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 2f7yA1 ALA 87 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.35 2f7yA1 THR 88 H -0.00 0.43 -0.34 -0.55 8.28 7.81 2f7yA1 THR 88 HA -0.01 0.05 0.32 -0.75 4.39 3.99 2f7yA1 THR 88 HB -0.01 0.07 0.02 -0.04 4.32 4.36 2f7yA1 THR 88 HG23 -0.02 -0.00 -0.32 -0.04 1.22 0.83 2f7yA1 GLU 89 H -0.01 0.58 -0.09 -0.55 8.60 8.53 2f7yA1 GLU 89 HA -0.01 0.02 0.43 -0.75 4.29 3.98 2f7yA1 GLU 89 HB2 -0.00 0.15 0.16 -0.04 2.09 2.36 2f7yA1 GLU 89 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 2f7yA1 GLU 89 HG2 -0.00 -0.05 -0.04 -0.04 2.34 2.21 2f7yA1 GLU 89 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 2f7yA1 ALA 90 H -0.01 0.35 -0.31 -0.55 8.40 7.89 2f7yA1 ALA 90 HA -0.01 0.03 0.40 -0.75 4.34 4.02 2f7yA1 ALA 90 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.40 2f7yA1 VAL 91 H -0.01 0.30 -0.23 -0.55 8.24 7.75 2f7yA1 VAL 91 HA -0.01 0.08 0.48 -0.75 4.13 3.93 2f7yA1 VAL 91 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 2f7yA1 VAL 91 HG13 -0.01 0.03 0.00 -0.04 0.97 0.95 2f7yA1 VAL 91 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2f7yA1 CYS 92 H -0.01 0.29 -0.26 -0.55 8.50 7.97 2f7yA1 CYS 92 HA -0.02 0.07 0.75 -0.75 4.58 4.63 2f7yA1 CYS 92 HB2 -0.02 0.03 0.06 -0.04 2.97 3.00 2f7yA1 CYS 92 HB3 -0.03 -0.07 0.05 -0.04 2.97 2.88 2f7yA1 ASP 93 H -0.02 0.44 0.46 -0.55 8.40 8.74 2f7yA1 ASP 93 HA -0.01 0.11 0.67 -0.75 4.63 4.65 2f7yA1 ASP 93 HB2 -0.02 0.02 0.05 -0.04 2.71 2.72 2f7yA1 ASP 93 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 2f7yA1 ARG 94 H -0.02 0.35 0.12 -0.55 8.46 8.35 2f7yA1 ARG 94 HA -0.01 0.17 0.28 -0.75 4.34 4.03 2f7yA1 ARG 94 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.96 2f7yA1 ARG 94 HB3 -0.01 0.13 0.01 -0.04 1.80 1.89 2f7yA1 ARG 94 HG2 -0.03 -0.07 0.12 -0.04 1.67 1.65 2f7yA1 ARG 94 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 2f7yA1 ARG 94 HD2 -0.01 -0.00 -0.30 -0.04 3.22 2.86 2f7yA1 ARG 94 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 2f7yA1 PRO 97 HA 0.06 -0.03 0.26 -0.51 4.44 4.22 2f7yA1 PRO 97 HB2 0.04 -0.00 -0.06 -0.04 2.28 2.22 2f7yA1 PRO 97 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2f7yA1 PRO 97 HG2 0.04 -0.02 0.02 -0.04 2.03 2.04 2f7yA1 PRO 97 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2f7yA1 PRO 97 HD2 0.05 0.02 0.09 -0.04 3.68 3.80 2f7yA1 PRO 97 HD3 0.03 0.04 0.24 -0.04 3.65 3.92 2f7yA1 GLY 98 H 0.12 0.23 0.12 -0.55 8.43 8.35 2f7yA1 GLY 98 HA2 0.03 0.05 0.45 -0.51 4.01 4.03 2f7yA1 GLY 98 HA3 0.05 0.08 0.33 -0.51 4.01 3.95 2f7yA1 PHE 99 H 0.38 0.06 -0.36 -0.55 8.34 7.87 2f7yA1 PHE 99 HA 0.01 0.11 0.19 -0.75 4.62 4.18 2f7yA1 PHE 99 HB2 0.01 -0.07 0.01 -0.04 3.15 3.06 2f7yA1 PHE 99 HB3 0.02 0.08 -0.16 -0.04 3.06 2.95 2f7yA1 PHE 99 HD2 0.01 -0.06 -0.05 -0.04 7.28 7.13 2f7yA1 PHE 99 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.25 2f7yA1 PHE 99 HZ -0.04 0.06 -0.11 -0.04 7.32 7.18 2f7yA1 GLY 100 H 0.16 0.00 -0.08 -0.55 8.43 7.97 2f7yA1 GLY 100 HA2 0.08 0.09 0.37 -0.51 4.01 4.04 2f7yA1 GLY 100 HA3 0.07 0.08 0.30 -0.51 4.01 3.95 2f7yA1 GLU 101 H 0.05 0.34 -0.19 -0.55 8.60 8.26 2f7yA1 GLU 101 HA 0.02 0.00 0.34 -0.75 4.29 3.90 2f7yA1 GLU 101 HB2 0.01 0.07 0.04 -0.04 2.09 2.18 2f7yA1 GLU 101 HB3 0.01 -0.07 -0.05 -0.04 1.99 1.85 2f7yA1 GLU 101 HG2 0.02 -0.05 0.00 -0.04 2.34 2.27 2f7yA1 GLU 101 HG3 0.03 0.14 0.06 -0.04 2.34 2.53 2f7yA1 LEU 102 H 0.00 0.47 -0.26 -0.55 8.37 8.04 2f7yA1 LEU 102 HA -0.01 -0.02 0.32 -0.75 4.35 3.89 2f7yA1 LEU 102 HB2 -0.07 0.16 0.14 -0.04 1.64 1.83 2f7yA1 LEU 102 HB3 -0.06 0.08 0.12 -0.04 1.64 1.74 2f7yA1 LEU 102 HG -0.06 -0.03 0.03 -0.04 1.64 1.54 2f7yA1 LEU 102 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 2f7yA1 LEU 102 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.84 2f7yA1 ARG 104 HA 0.04 -0.18 0.36 -0.75 4.34 3.81 2f7yA1 ARG 104 HB2 0.03 0.19 0.07 -0.04 1.90 2.14 2f7yA1 ARG 104 HB3 0.03 -0.10 -0.14 -0.04 1.80 1.54 2f7yA1 ARG 104 HG2 0.03 0.08 0.11 -0.04 1.67 1.86 2f7yA1 ARG 104 HG3 0.04 -0.03 0.09 -0.04 1.67 1.73 2f7yA1 ARG 104 HD2 0.02 -0.12 0.01 -0.04 3.22 3.10 2f7yA1 ARG 104 HD3 0.03 0.27 0.07 -0.04 3.22 3.54 2f7yA1 ALA 105 H 0.02 0.61 -0.69 -0.55 8.40 7.80 2f7yA1 ALA 105 HA 0.01 -0.04 0.47 -0.75 4.34 4.02 2f7yA1 ALA 105 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 2f7yA1 GLU 106 H 0.03 0.73 0.28 -0.55 8.60 9.10 2f7yA1 GLU 106 HA 0.02 0.08 0.73 -0.75 4.29 4.37 2f7yA1 GLU 106 HB2 0.07 0.05 0.05 -0.04 2.09 2.23 2f7yA1 GLU 106 HB3 0.12 -0.05 0.00 -0.04 1.99 2.02 2f7yA1 GLU 106 HG2 0.02 0.15 0.10 -0.04 2.34 2.56 2f7yA1 GLU 106 HG3 0.03 -0.00 0.07 -0.04 2.34 2.40 2f7yA1 SER 107 H 0.09 0.26 -0.14 -0.55 8.46 8.12 2f7yA1 SER 107 HA 0.33 0.04 0.53 -0.75 4.49 4.64 2f7yA1 SER 107 HB2 0.08 0.17 0.08 -0.04 3.95 4.24 2f7yA1 SER 107 HB3 0.11 -0.13 0.11 -0.04 3.93 3.98 2f7yA1 LEU 108 H 0.04 0.45 -0.28 -0.55 8.37 8.04 2f7yA1 LEU 108 HA 0.03 0.07 0.33 -0.75 4.35 4.02 2f7yA1 LEU 108 HB2 0.00 0.16 0.11 -0.04 1.64 1.88 2f7yA1 LEU 108 HB3 -0.02 0.00 -0.15 -0.04 1.64 1.44 2f7yA1 LEU 108 HG 0.02 -0.07 0.01 -0.04 1.64 1.55 2f7yA1 LEU 108 HD13 0.02 0.05 -0.09 -0.04 0.93 0.87 2f7yA1 LEU 108 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2f7yA1 LYS 109 H -0.09 0.31 -0.48 -0.55 8.42 7.60 2f7yA1 LYS 109 HA -0.19 0.04 0.50 -0.75 4.32 3.92 2f7yA1 LYS 109 HB2 -0.65 0.13 0.08 -0.04 1.87 1.39 2f7yA1 LYS 109 HB3 -0.48 -0.07 0.06 -0.04 1.79 1.27 2f7yA1 LYS 109 HG2 -0.13 -0.06 0.04 -0.04 1.46 1.26 2f7yA1 LYS 109 HG3 -0.11 0.20 0.14 -0.04 1.46 1.65 2f7yA1 LYS 109 HD2 -0.14 0.01 0.07 -0.04 1.69 1.58 2f7yA1 LYS 109 HD3 -0.14 -0.07 0.04 -0.04 1.68 1.46 2f7yA1 LYS 109 HE2 -0.06 0.04 0.02 -0.04 2.99 2.95 2f7yA1 LYS 109 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 2f7yA1 PHE 110 H -0.01 0.26 -0.39 -0.55 8.34 7.65 2f7yA1 PHE 110 HA 0.00 0.12 0.68 -0.75 4.62 4.67 2f7yA1 PHE 110 HB2 0.01 0.03 0.15 -0.04 3.15 3.30 2f7yA1 PHE 110 HB3 0.01 -0.09 0.03 -0.04 3.06 2.96 2f7yA1 PHE 110 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 2f7yA1 PHE 110 HE2 0.01 0.03 -0.04 -0.04 7.38 7.33 2f7yA1 PHE 110 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2f7yA1 VAL 111 H 0.14 0.73 0.20 -0.55 8.24 8.76 2f7yA1 VAL 111 HA 0.06 0.28 1.04 -0.75 4.13 4.77 2f7yA1 VAL 111 HB 0.06 -0.16 0.00 -0.04 2.12 1.98 2f7yA1 VAL 111 HG13 0.08 0.00 -0.20 -0.04 0.97 0.82 2f7yA1 VAL 111 HG23 0.10 -0.02 0.06 -0.04 0.95 1.05 2f7yA1 PRO 112 HA 0.01 0.14 0.47 -0.51 4.44 4.56 2f7yA1 PRO 112 HB2 0.02 -0.04 0.04 -0.04 2.28 2.26 2f7yA1 PRO 112 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2f7yA1 PRO 112 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2f7yA1 PRO 112 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2f7yA1 PRO 112 HD2 0.03 0.07 0.30 -0.04 3.68 4.03 2f7yA1 PRO 112 HD3 0.02 0.35 0.06 -0.04 3.65 4.03 2f7yA1 THR 113 H 0.03 0.07 -0.50 -0.55 8.28 7.33 2f7yA1 THR 113 HA 0.02 0.13 0.44 -0.75 4.39 4.23 2f7yA1 THR 113 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 2f7yA1 THR 113 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 2f7yA1 ALA 114 H 0.04 0.69 -0.27 -0.55 8.40 8.31 2f7yA1 ALA 114 HA 0.04 -0.04 0.50 -0.75 4.34 4.08 2f7yA1 ALA 114 HB3 0.05 0.04 -0.00 -0.04 1.41 1.45 2f7yA1 ILE 115 H 0.02 0.22 -0.33 -0.55 8.25 7.61 2f7yA1 ILE 115 HA 0.02 0.21 0.57 -0.75 4.18 4.23 2f7yA1 ILE 115 HB 0.01 0.01 0.12 -0.04 1.89 2.00 2f7yA1 ILE 115 HG12 0.01 0.04 0.06 -0.04 1.49 1.56 2f7yA1 ILE 115 HG13 0.01 -0.00 -0.24 -0.04 1.21 0.94 2f7yA1 ILE 115 HG23 0.01 0.02 0.01 -0.04 0.93 0.94 2f7yA1 ILE 115 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 2f7yA1 LEU 116 H 0.02 0.40 -0.35 -0.55 8.37 7.90 2f7yA1 LEU 116 HA 0.01 0.11 0.57 -0.75 4.35 4.29 2f7yA1 LEU 116 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 2f7yA1 LEU 116 HB3 0.01 -0.10 0.13 -0.04 1.64 1.64 2f7yA1 LEU 116 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 2f7yA1 LEU 116 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 2f7yA1 LEU 116 HD23 0.01 0.01 -0.04 -0.04 0.89 0.84 2f7yA1 SER 117 H 0.02 0.30 -0.32 -0.55 8.46 7.92 2f7yA1 SER 117 HA 0.02 0.05 0.66 -0.75 4.49 4.47 2f7yA1 SER 117 HB2 0.03 -0.16 0.11 -0.04 3.95 3.89 2f7yA1 SER 117 HB3 0.03 0.32 0.21 -0.04 3.93 4.45 2f7yA1 ARG 118 H 0.02 0.63 0.32 -0.55 8.46 8.88 2f7yA1 ARG 118 HA 0.02 0.26 0.82 -0.75 4.34 4.68 2f7yA1 ARG 118 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 2f7yA1 ARG 118 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 2f7yA1 ARG 118 HG2 0.01 0.08 -0.32 -0.04 1.67 1.40 2f7yA1 ARG 118 HG3 0.01 0.10 -0.24 -0.04 1.67 1.50 2f7yA1 ARG 118 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.09 2f7yA1 ARG 118 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.07 2f7yA1 GLN 119 H 0.03 0.00 -0.12 -0.55 8.47 7.83 2f7yA1 GLN 119 HA 0.02 -0.07 0.38 -0.75 4.36 3.95 2f7yA1 GLN 119 HB2 0.05 0.23 0.00 -0.04 2.15 2.39 2f7yA1 GLN 119 HB3 0.03 -0.14 -0.10 -0.04 2.02 1.77 2f7yA1 GLN 119 HG2 0.04 -0.07 -0.03 -0.04 2.40 2.31 2f7yA1 GLN 119 HG3 0.06 0.11 -0.08 -0.04 2.39 2.43 2f7yA1 GLN 119 HE21 0.04 -0.15 -0.17 -0.04 6.97 6.64 2f7yA1 GLN 119 HE22 0.03 -0.09 -0.12 -0.04 7.69 7.47 2f7yA1 THR 120 H 0.02 0.08 0.23 -0.55 8.28 8.06 2f7yA1 THR 120 HA 0.04 0.09 0.71 -0.75 4.39 4.48 2f7yA1 THR 120 HB 0.02 0.17 -0.17 -0.04 4.32 4.29 2f7yA1 THR 120 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2f7yA1 ALA 121 H -0.01 0.35 0.23 -0.55 8.40 8.42 2f7yA1 ALA 121 HA -0.11 0.30 0.84 -0.75 4.34 4.62 2f7yA1 ALA 121 HB3 -0.29 -0.01 0.03 -0.04 1.41 1.09 2f7yA1 GLY 122 H -0.17 0.65 0.41 -0.55 8.43 8.78 2f7yA1 GLY 122 HA2 -0.10 0.08 0.66 -0.51 4.01 4.14 2f7yA1 GLY 122 HA3 -0.07 0.04 0.34 -0.51 4.01 3.81 2f7yA1 LEU 123 H -0.06 0.69 0.27 -0.55 8.37 8.73 2f7yA1 LEU 123 HA -0.07 0.39 1.06 -0.75 4.35 4.97 2f7yA1 LEU 123 HB2 -0.04 -0.15 0.15 -0.04 1.64 1.56 2f7yA1 LEU 123 HB3 -0.05 0.25 0.01 -0.04 1.64 1.81 2f7yA1 LEU 123 HG -0.07 -0.10 -0.03 -0.04 1.64 1.41 2f7yA1 LEU 123 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2f7yA1 LEU 123 HD23 -0.09 0.03 -0.16 -0.04 0.89 0.62 2f7yA1 ARG 124 H -0.04 0.70 0.18 -0.55 8.46 8.75 2f7yA1 ARG 124 HA -0.02 -0.02 0.83 -0.75 4.34 4.38 2f7yA1 ARG 124 HB2 -0.02 0.02 -0.05 -0.04 1.90 1.81 2f7yA1 ARG 124 HB3 -0.02 0.03 0.14 -0.04 1.80 1.91 2f7yA1 ARG 124 HG2 -0.01 -0.07 -0.19 -0.04 1.67 1.36 2f7yA1 ARG 124 HG3 -0.01 0.05 0.09 -0.04 1.67 1.76 2f7yA1 ARG 124 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 2f7yA1 ARG 124 HD3 -0.01 0.05 -0.08 -0.04 3.22 3.15 2f7yA1 GLY 125 H -0.02 0.07 0.02 -0.55 8.43 7.96 2f7yA1 GLY 125 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.81 2f7yA1 GLY 125 HA3 -0.01 0.07 0.48 -0.51 4.01 4.03 2f7yA1 ASP 126 H -0.01 0.14 0.14 -0.55 8.40 8.12 2f7yA1 ASP 126 HA -0.03 0.16 0.75 -0.75 4.63 4.76 2f7yA1 ASP 126 HB2 -0.02 0.10 0.14 -0.04 2.71 2.89 2f7yA1 ASP 126 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 2f7yA1 SER 127 H -0.02 0.48 -0.27 -0.55 8.46 8.11 2f7yA1 SER 127 HA -0.02 0.31 1.07 -0.75 4.49 5.10 2f7yA1 SER 127 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.94 2f7yA1 SER 127 HB3 -0.01 -0.07 -0.17 -0.04 3.93 3.64 2f7yA1 LEU 128 H -0.04 0.66 0.22 -0.55 8.37 8.66 2f7yA1 LEU 128 HA -0.11 0.16 0.89 -0.75 4.35 4.54 2f7yA1 LEU 128 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 2f7yA1 LEU 128 HB3 -0.07 0.03 0.22 -0.04 1.64 1.78 2f7yA1 LEU 128 HG -0.21 -0.06 -0.34 -0.04 1.64 0.99 2f7yA1 LEU 128 HD13 -0.49 0.02 -0.05 -0.04 0.93 0.37 2f7yA1 LEU 128 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 2f7yA1 ILE 129 H -0.12 0.78 0.40 -0.55 8.25 8.75 2f7yA1 ILE 129 HA -0.04 0.33 1.12 -0.75 4.18 4.84 2f7yA1 ILE 129 HB -0.05 -0.06 0.01 -0.04 1.89 1.74 2f7yA1 ILE 129 HG12 -0.02 0.03 -0.21 -0.04 1.49 1.26 2f7yA1 ILE 129 HG13 -0.04 0.04 -0.38 -0.04 1.21 0.79 2f7yA1 ILE 129 HG23 -0.02 -0.03 -0.26 -0.04 0.93 0.59 2f7yA1 ILE 129 HD13 -0.02 0.00 -0.19 -0.04 0.88 0.63 2f7yA1 VAL 130 H -0.02 0.70 0.39 -0.55 8.24 8.76 2f7yA1 VAL 130 HA -0.07 0.14 1.05 -0.75 4.13 4.50 2f7yA1 VAL 130 HB 0.06 -0.03 0.05 -0.04 2.12 2.15 2f7yA1 VAL 130 HG13 0.16 0.01 -0.19 -0.04 0.97 0.90 2f7yA1 VAL 130 HG23 -0.14 0.00 -0.23 -0.04 0.95 0.54 2f7yA1 ASN 131 H 0.02 0.73 0.32 -0.55 8.53 9.05 2f7yA1 ASN 131 HA 0.03 -0.00 0.75 -0.75 4.76 4.78 2f7yA1 ASN 131 HB2 0.03 -0.09 0.23 -0.04 2.88 3.02 2f7yA1 ASN 131 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.72 2f7yA1 ASN 131 HD21 0.00 0.03 -0.23 -0.04 7.03 6.80 2f7yA1 ASN 131 HD22 0.01 0.01 -0.26 -0.04 7.74 7.45 2f7yA1 LEU 132 H 0.04 0.57 0.28 -0.55 8.37 8.71 2f7yA1 LEU 132 HA 0.05 0.18 0.82 -0.75 4.35 4.66 2f7yA1 LEU 132 HB2 0.04 0.10 0.20 -0.04 1.64 1.94 2f7yA1 LEU 132 HB3 0.04 -0.05 0.14 -0.04 1.64 1.74 2f7yA1 LEU 132 HG 0.06 0.04 -0.09 -0.04 1.64 1.61 2f7yA1 LEU 132 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 2f7yA1 LEU 132 HD23 0.09 0.02 -0.16 -0.04 0.89 0.80 2f7yA1 PRO 133 HA 0.02 0.03 0.57 -0.51 4.44 4.55 2f7yA1 PRO 133 HB2 0.01 -0.18 0.06 -0.04 2.28 2.14 2f7yA1 PRO 133 HB3 0.03 0.10 0.08 -0.04 2.02 2.18 2f7yA1 PRO 133 HG2 0.01 -0.07 -0.39 -0.04 2.03 1.54 2f7yA1 PRO 133 HG3 0.03 0.13 -0.06 -0.04 2.03 2.08 2f7yA1 PRO 133 HD2 0.03 0.14 0.12 -0.04 3.68 3.93 2f7yA1 PRO 133 HD3 0.04 0.25 0.11 -0.04 3.65 4.01 2f7yA1 GLY 134 H 0.02 0.07 0.12 -0.55 8.43 8.09 2f7yA1 GLY 134 HA2 0.02 0.13 0.58 -0.51 4.01 4.23 2f7yA1 GLY 134 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 2f7yA1 LYS 135 H 0.00 0.05 0.01 -0.55 8.42 7.93 2f7yA1 LYS 135 HA -0.00 0.16 0.49 -0.75 4.32 4.22 2f7yA1 LYS 135 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 2f7yA1 LYS 135 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.69 2f7yA1 LYS 135 HG2 -0.00 0.07 0.04 -0.04 1.46 1.53 2f7yA1 LYS 135 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 2f7yA1 LYS 135 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 2f7yA1 LYS 135 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 2f7yA1 LYS 135 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2f7yA1 LYS 135 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2f7yA1 PRO 136 HA -0.02 0.14 0.38 -0.51 4.44 4.42 2f7yA1 PRO 136 HB2 -0.03 0.01 0.06 -0.04 2.28 2.29 2f7yA1 PRO 136 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 2f7yA1 PRO 136 HG2 -0.01 0.05 0.05 -0.04 2.03 2.09 2f7yA1 PRO 136 HG3 -0.01 0.06 -0.06 -0.04 2.03 1.98 2f7yA1 PRO 136 HD2 -0.01 0.07 0.20 -0.04 3.68 3.89 2f7yA1 PRO 136 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 2f7yA1 LYS 137 H -0.04 0.08 -0.19 -0.55 8.42 7.72 2f7yA1 LYS 137 HA -0.07 0.16 0.48 -0.75 4.32 4.13 2f7yA1 LYS 137 HB2 -0.12 0.09 0.05 -0.04 1.87 1.85 2f7yA1 LYS 137 HB3 -0.07 0.02 0.06 -0.04 1.79 1.76 2f7yA1 LYS 137 HG2 -0.08 0.05 0.00 -0.04 1.46 1.39 2f7yA1 LYS 137 HG3 -0.08 -0.17 0.01 -0.04 1.46 1.18 2f7yA1 LYS 137 HD2 -0.26 0.03 -0.29 -0.04 1.69 1.13 2f7yA1 LYS 137 HD3 -0.21 0.06 -0.06 -0.04 1.68 1.43 2f7yA1 LYS 137 HE2 -0.13 0.05 -0.05 -0.04 2.99 2.82 2f7yA1 LYS 137 HE3 -0.10 -0.13 -0.04 -0.04 2.99 2.68 2f7yA1 SER 138 H -0.06 0.02 -0.21 -0.55 8.46 7.66 2f7yA1 SER 138 HA -0.10 0.10 0.49 -0.75 4.49 4.22 2f7yA1 SER 138 HB2 -0.02 -0.01 0.00 -0.04 3.95 3.88 2f7yA1 SER 138 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.93 2f7yA1 ILE 139 H -0.02 0.59 -0.24 -0.55 8.25 8.03 2f7yA1 ILE 139 HA 0.01 0.05 0.48 -0.75 4.18 3.97 2f7yA1 ILE 139 HB -0.02 0.10 0.06 -0.04 1.89 1.99 2f7yA1 ILE 139 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 2f7yA1 ILE 139 HG13 0.01 -0.10 -0.31 -0.04 1.21 0.76 2f7yA1 ILE 139 HG23 -0.02 0.00 -0.23 -0.04 0.93 0.64 2f7yA1 ILE 139 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.64 2f7yA1 ARG 140 H -0.04 0.40 -0.19 -0.55 8.46 8.07 2f7yA1 ARG 140 HA -0.03 0.04 0.36 -0.75 4.34 3.96 2f7yA1 ARG 140 HB2 -0.06 0.02 0.11 -0.04 1.90 1.93 2f7yA1 ARG 140 HB3 -0.05 0.08 0.15 -0.04 1.80 1.95 2f7yA1 ARG 140 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 2f7yA1 ARG 140 HG3 -0.00 0.01 -0.13 -0.04 1.67 1.51 2f7yA1 ARG 140 HD2 -0.02 -0.07 0.09 -0.04 3.22 3.18 2f7yA1 ARG 140 HD3 -0.14 -0.01 0.02 -0.04 3.22 3.06 2f7yA1 GLU 141 H -0.05 0.46 -0.03 -0.55 8.60 8.43 2f7yA1 GLU 141 HA 0.04 0.07 0.56 -0.75 4.29 4.21 2f7yA1 GLU 141 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.05 2f7yA1 GLU 141 HB3 0.07 0.01 -0.05 -0.04 1.99 1.99 2f7yA1 GLU 141 HG2 -0.05 0.03 0.00 -0.04 2.34 2.28 2f7yA1 GLU 141 HG3 -0.12 -0.01 0.01 -0.04 2.34 2.18 2f7yA1 CYS 142 H 0.03 0.61 -0.19 -0.55 8.50 8.40 2f7yA1 CYS 142 HA 0.07 0.05 0.42 -0.75 4.58 4.36 2f7yA1 CYS 142 HB2 0.06 0.06 0.17 -0.04 2.97 3.21 2f7yA1 CYS 142 HB3 0.08 0.01 0.01 -0.04 2.97 3.03 2f7yA1 LEU 143 H 0.08 0.45 -0.19 -0.55 8.37 8.16 2f7yA1 LEU 143 HA 0.18 0.02 0.34 -0.75 4.35 4.13 2f7yA1 LEU 143 HB2 0.08 0.09 0.13 -0.04 1.64 1.91 2f7yA1 LEU 143 HB3 0.28 -0.01 -0.06 -0.04 1.64 1.80 2f7yA1 LEU 143 HG 0.08 0.05 -0.00 -0.04 1.64 1.72 2f7yA1 LEU 143 HD13 -0.07 -0.02 -0.09 -0.04 0.93 0.71 2f7yA1 LEU 143 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.98 2f7yA1 ASP 144 H 0.14 0.63 -0.02 -0.55 8.40 8.60 2f7yA1 ASP 144 HA 0.10 0.01 0.42 -0.75 4.63 4.41 2f7yA1 ASP 144 HB2 0.08 0.05 0.13 -0.04 2.71 2.94 2f7yA1 ASP 144 HB3 0.06 -0.03 -0.00 -0.04 2.70 2.70 2f7yA1 ALA 145 H 0.07 0.30 -0.52 -0.55 8.40 7.70 2f7yA1 ALA 145 HA 0.01 0.04 0.54 -0.75 4.34 4.18 2f7yA1 ALA 145 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 2f7yA1 VAL 146 H 0.07 0.30 -0.05 -0.55 8.24 8.01 2f7yA1 VAL 146 HA -0.16 0.15 0.76 -0.75 4.13 4.13 2f7yA1 VAL 146 HB -0.29 -0.08 0.01 -0.04 2.12 1.72 2f7yA1 VAL 146 HG13 -0.08 0.01 -0.06 -0.04 0.97 0.79 2f7yA1 VAL 146 HG23 0.20 0.04 -0.08 -0.04 0.95 1.07 2f7yA1 PHE 147 H 0.17 0.85 0.12 -0.55 8.34 8.93 2f7yA1 PHE 147 HA 0.01 -0.03 0.24 -0.75 4.62 4.09 2f7yA1 PHE 147 HB2 0.09 0.02 0.07 -0.04 3.15 3.29 2f7yA1 PHE 147 HB3 -0.34 0.04 -0.03 -0.04 3.06 2.69 2f7yA1 PHE 147 HD2 -0.13 0.01 -0.14 -0.04 7.28 6.98 2f7yA1 PHE 147 HE2 -0.08 0.00 -0.12 -0.04 7.38 7.15 2f7yA1 PHE 147 HZ -0.11 0.01 -0.10 -0.04 7.32 7.08 2f7yA1 PRO 148 HA -0.04 -0.02 0.41 -0.51 4.44 4.28 2f7yA1 PRO 148 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.20 2f7yA1 PRO 148 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 2f7yA1 PRO 148 HG2 -0.03 0.12 0.02 -0.04 2.03 2.10 2f7yA1 PRO 148 HG3 -0.05 -0.09 -0.07 -0.04 2.03 1.77 2f7yA1 PRO 148 HD2 -0.01 0.18 -0.62 -0.04 3.68 3.18 2f7yA1 PRO 148 HD3 0.01 0.09 -0.07 -0.04 3.65 3.63 2f7yA1 ALA 149 H -0.10 0.39 -0.28 -0.55 8.40 7.87 2f7yA1 ALA 149 HA 0.02 0.12 0.88 -0.75 4.34 4.60 2f7yA1 ALA 149 HB3 -0.08 0.01 0.10 -0.04 1.41 1.39 2f7yA1 ILE 150 H -0.28 0.67 -0.13 -0.55 8.25 7.95 2f7yA1 ILE 150 HA -0.07 0.04 0.21 -0.75 4.18 3.60 2f7yA1 ILE 150 HB -0.99 0.13 0.14 -0.04 1.89 1.12 2f7yA1 ILE 150 HG12 0.11 -0.03 -0.10 -0.04 1.49 1.43 2f7yA1 ILE 150 HG13 -0.02 0.15 -0.12 -0.04 1.21 1.18 2f7yA1 ILE 150 HG23 -0.33 -0.01 -0.15 -0.04 0.93 0.40 2f7yA1 ILE 150 HD13 0.13 -0.03 -0.14 -0.04 0.88 0.80 2f7yA1 PRO 151 HA -0.19 0.07 0.59 -0.51 4.44 4.41 2f7yA1 PRO 151 HB2 -0.16 0.04 -0.04 -0.04 2.28 2.08 2f7yA1 PRO 151 HB3 -0.22 0.09 0.06 -0.04 2.02 1.91 2f7yA1 PRO 151 HG2 -0.11 0.04 -0.05 -0.04 2.03 1.87 2f7yA1 PRO 151 HG3 -0.21 -0.02 -0.03 -0.04 2.03 1.73 2f7yA1 PRO 151 HD2 -0.26 0.18 0.02 -0.04 3.68 3.57 2f7yA1 PRO 151 HD3 -0.86 0.14 0.14 -0.04 3.65 3.03 2f7yA1 TYR 152 H 0.01 0.23 -0.23 -0.55 8.29 7.75 2f7yA1 TYR 152 HA -0.12 0.04 0.57 -0.75 4.56 4.29 2f7yA1 TYR 152 HB2 -0.12 0.23 0.25 -0.04 3.06 3.37 2f7yA1 TYR 152 HB3 -0.06 0.06 0.09 -0.04 2.98 3.03 2f7yA1 TYR 152 HD2 -0.04 -0.00 0.04 -0.04 7.15 7.10 2f7yA1 TYR 152 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2f7yA1 CYS 153 H -0.02 0.40 -0.14 -0.55 8.50 8.19 2f7yA1 CYS 153 HA -0.17 -0.04 0.40 -0.75 4.58 4.01 2f7yA1 CYS 153 HB2 0.03 0.06 0.14 -0.04 2.97 3.16 2f7yA1 CYS 153 HB3 -0.05 0.14 0.15 -0.04 2.97 3.18 2f7yA1 ILE 154 H -0.11 0.42 -0.19 -0.55 8.25 7.82 2f7yA1 ILE 154 HA -0.07 0.07 0.49 -0.75 4.18 3.91 2f7yA1 ILE 154 HB -0.10 0.03 0.19 -0.04 1.89 1.97 2f7yA1 ILE 154 HG12 -0.05 0.09 0.01 -0.04 1.49 1.50 2f7yA1 ILE 154 HG13 -0.09 0.02 0.02 -0.04 1.21 1.13 2f7yA1 ILE 154 HG23 -0.03 0.02 -0.02 -0.04 0.93 0.85 2f7yA1 ILE 154 HD13 -0.07 -0.06 -0.12 -0.04 0.88 0.59 2f7yA1 ASP 155 H -0.10 0.48 0.03 -0.55 8.40 8.26 2f7yA1 ASP 155 HA -0.01 0.07 0.46 -0.75 4.63 4.40 2f7yA1 ASP 155 HB2 -0.08 0.07 0.13 -0.04 2.71 2.79 2f7yA1 ASP 155 HB3 0.04 -0.09 0.00 -0.04 2.70 2.61 2f7yA1 LEU 156 H -0.30 0.53 -0.26 -0.55 8.37 7.80 2f7yA1 LEU 156 HA -0.16 -0.05 0.28 -0.75 4.35 3.66 2f7yA1 LEU 156 HB2 -0.28 0.24 0.19 -0.04 1.64 1.75 2f7yA1 LEU 156 HB3 -0.18 -0.12 0.13 -0.04 1.64 1.43 2f7yA1 LEU 156 HG -1.10 0.13 0.02 -0.04 1.64 0.65 2f7yA1 LEU 156 HD13 -0.37 -0.05 -0.02 -0.04 0.93 0.45 2f7yA1 LEU 156 HD23 -0.19 -0.03 -0.01 -0.04 0.89 0.62 2f7yA1 GLU 158 HA -0.00 -0.02 0.25 -0.75 4.29 3.77 2f7yA1 GLU 158 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 2f7yA1 GLU 158 HB3 0.00 -0.10 0.22 -0.04 1.99 2.07 2f7yA1 GLU 158 HG2 -0.01 -0.02 0.08 -0.04 2.34 2.35 2f7yA1 GLU 158 HG3 -0.02 0.13 0.36 -0.04 2.34 2.76 2f7yA1 GLY 159 H -0.02 0.67 0.29 -0.55 8.43 8.83 2f7yA1 GLY 159 HA2 0.01 0.05 0.70 -0.51 4.01 4.26 2f7yA1 GLY 159 HA3 -0.00 0.00 0.41 -0.51 4.01 3.92 2f7yA1 PRO 160 HA 0.08 0.05 0.37 -0.51 4.44 4.42 2f7yA1 PRO 160 HB2 0.08 -0.04 -0.14 -0.04 2.28 2.14 2f7yA1 PRO 160 HB3 0.07 0.14 -0.07 -0.04 2.02 2.11 2f7yA1 PRO 160 HG2 0.04 -0.05 0.04 -0.04 2.03 2.01 2f7yA1 PRO 160 HG3 0.06 0.00 0.10 -0.04 2.03 2.16 2f7yA1 PRO 160 HD2 0.02 0.11 0.26 -0.04 3.68 4.02 2f7yA1 PRO 160 HD3 0.04 0.19 0.19 -0.04 3.65 4.02 2f7yA1 TYR 161 H 0.18 0.12 0.10 -0.55 8.29 8.14 2f7yA1 TYR 161 HA 0.01 0.17 0.70 -0.75 4.56 4.69 2f7yA1 TYR 161 HB2 0.02 0.06 0.07 -0.04 3.06 3.17 2f7yA1 TYR 161 HB3 0.02 -0.07 0.17 -0.04 2.98 3.06 2f7yA1 TYR 161 HD2 0.02 -0.01 -0.13 -0.04 7.15 6.99 2f7yA1 TYR 161 HE2 0.01 -0.04 -0.06 -0.04 6.85 6.72 2f7yA1 LEU 162 H -0.18 0.25 0.06 -0.55 8.37 7.95 2f7yA1 LEU 162 HA 0.04 0.07 0.64 -0.75 4.35 4.36 2f7yA1 LEU 162 HB2 -0.10 -0.01 0.08 -0.04 1.64 1.58 2f7yA1 LEU 162 HB3 0.03 -0.00 -0.12 -0.04 1.64 1.50 2f7yA1 LEU 162 HG 0.04 0.00 -0.07 -0.04 1.64 1.57 2f7yA1 LEU 162 HD13 0.01 0.02 -0.17 -0.04 0.93 0.76 2f7yA1 LEU 162 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 2f7yA1 GLU 163 H 0.08 0.11 0.20 -0.55 8.60 8.44 2f7yA1 GLU 163 HA 0.04 0.20 0.90 -0.75 4.29 4.68 2f7yA1 GLU 163 HB2 0.11 -0.10 0.09 -0.04 2.09 2.14 2f7yA1 GLU 163 HB3 0.10 0.05 0.01 -0.04 1.99 2.11 2f7yA1 GLU 163 HG2 0.29 0.06 -0.09 -0.04 2.34 2.56 2f7yA1 GLU 163 HG3 0.27 0.07 -0.32 -0.04 2.34 2.32 2f7yA1 CYS 164 H 0.04 0.18 0.17 -0.55 8.50 8.35 2f7yA1 CYS 164 HA 0.05 0.31 0.96 -0.75 4.58 5.15 2f7yA1 CYS 164 HB2 0.02 -0.02 0.02 -0.04 2.97 2.96 2f7yA1 CYS 164 HB3 0.01 0.13 0.05 -0.04 2.97 3.13 2f7yA1 ASN 165 H 0.04 0.69 0.30 -0.55 8.53 9.02 2f7yA1 ASN 165 HA 0.03 0.02 0.75 -0.75 4.76 4.81 2f7yA1 ASN 165 HB2 0.04 0.12 0.02 -0.04 2.88 3.03 2f7yA1 ASN 165 HB3 0.05 0.13 0.28 -0.04 2.79 3.21 2f7yA1 ASN 165 HD21 0.03 -0.07 0.01 -0.04 7.03 6.95 2f7yA1 ASN 165 HD22 0.04 0.14 0.01 -0.04 7.74 7.88 2f7yA1 GLU 166 H 0.02 0.16 0.15 -0.55 8.60 8.39 2f7yA1 GLU 166 HA 0.01 0.38 0.13 -0.75 4.29 4.06 2f7yA1 GLU 166 HB2 0.02 -0.06 -0.03 -0.04 2.09 1.98 2f7yA1 GLU 166 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2f7yA1 GLU 166 HG2 0.02 0.07 0.04 -0.04 2.34 2.43 2f7yA1 GLU 166 HG3 0.02 0.00 0.10 -0.04 2.34 2.42 2f7yA1 ALA 167 H 0.02 0.03 -0.27 -0.55 8.40 7.64 2f7yA1 ALA 167 HA 0.01 0.07 0.44 -0.75 4.34 4.11 2f7yA1 ALA 167 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 2f7yA1 VAL 168 H 0.03 0.27 -0.43 -0.55 8.24 7.56 2f7yA1 VAL 168 HA 0.04 0.11 0.77 -0.75 4.13 4.29 2f7yA1 VAL 168 HB 0.07 0.15 0.16 -0.04 2.12 2.45 2f7yA1 VAL 168 HG13 0.16 -0.02 -0.28 -0.04 0.97 0.79 2f7yA1 VAL 168 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.88 2f7yA1 ILE 169 H -0.00 0.66 0.20 -0.55 8.25 8.55 2f7yA1 ILE 169 HA -0.07 0.11 0.67 -0.75 4.18 4.13 2f7yA1 ILE 169 HB -0.42 0.03 -0.17 -0.04 1.89 1.29 2f7yA1 ILE 169 HG12 -0.15 -0.03 -0.27 -0.04 1.49 1.00 2f7yA1 ILE 169 HG13 -0.15 -0.03 -0.02 -0.04 1.21 0.97 2f7yA1 ILE 169 HG23 -0.27 -0.01 -0.03 -0.04 0.93 0.58 2f7yA1 ILE 169 HD13 -0.63 -0.01 -0.09 -0.04 0.88 0.12 2f7yA1 LYS 170 H -0.03 0.17 0.00 -0.55 8.42 8.00 2f7yA1 LYS 170 HA -0.00 0.20 0.85 -0.75 4.32 4.61 2f7yA1 LYS 170 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 2f7yA1 LYS 170 HB3 0.01 -0.02 0.12 -0.04 1.79 1.85 2f7yA1 LYS 170 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 2f7yA1 LYS 170 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 2f7yA1 LYS 170 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.58 2f7yA1 LYS 170 HD3 0.04 0.02 -0.10 -0.04 1.68 1.60 2f7yA1 LYS 170 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.90 2f7yA1 LYS 170 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 2f7yA1 PRO 171 HA -0.01 0.10 0.63 -0.51 4.44 4.66 2f7yA1 PRO 171 HB2 -0.06 0.01 -0.14 -0.04 2.28 2.05 2f7yA1 PRO 171 HB3 -0.06 0.05 0.04 -0.04 2.02 2.01 2f7yA1 PRO 171 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 2f7yA1 PRO 171 HG3 0.01 0.01 -0.06 -0.04 2.03 1.95 2f7yA1 PRO 171 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 2f7yA1 PRO 171 HD3 -0.01 0.17 -0.35 -0.04 3.65 3.43 2f7yA1 PHE 172 H 0.11 0.31 0.22 -0.55 8.34 8.43 2f7yA1 PHE 172 HA -0.08 0.10 0.86 -0.75 4.62 4.74 2f7yA1 PHE 172 HB2 -0.07 0.01 0.03 -0.04 3.15 3.09 2f7yA1 PHE 172 HB3 -0.09 0.00 0.11 -0.04 3.06 3.05 2f7yA1 PHE 172 HD2 -0.11 0.02 -0.07 -0.04 7.28 7.08 2f7yA1 PHE 172 HE2 -0.11 -0.03 -0.06 -0.04 7.38 7.14 2f7yA1 PHE 172 HZ -0.10 -0.08 -0.03 -0.04 7.32 7.07 2f7yA1 ARG 173 H -0.61 0.22 0.07 -0.55 8.46 7.58 2f7yA1 ARG 173 HA -0.83 0.18 0.60 -0.75 4.34 3.53 2f7yA1 ARG 173 HB2 -0.24 -0.06 0.09 -0.04 1.90 1.64 2f7yA1 ARG 173 HB3 -0.23 0.08 0.00 -0.04 1.80 1.62 2f7yA1 ARG 173 HG2 -0.04 0.00 -0.05 -0.04 1.67 1.55 2f7yA1 ARG 173 HG3 -0.14 0.03 -0.25 -0.04 1.67 1.27 2f7yA1 ARG 173 HD2 -0.10 0.01 -0.12 -0.04 3.22 2.97 2f7yA1 ARG 173 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 2f7yA1 PRO 174 HA -0.48 -0.02 0.56 -0.51 4.44 3.99 2f7yA1 PRO 174 HB2 -0.18 0.10 -0.06 -0.04 2.28 2.10 2f7yA1 PRO 174 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 2f7yA1 PRO 174 HG2 -0.43 0.06 0.03 -0.04 2.03 1.65 2f7yA1 PRO 174 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 2f7yA1 PRO 174 HD2 -2.09 0.15 0.15 -0.04 3.68 1.86 2f7yA1 PRO 174 HD3 -1.33 0.19 -0.06 -0.04 3.65 2.41 2f7yA1 LYS 175 H -0.10 0.05 0.07 -0.55 8.42 7.89 2f7yA1 LYS 175 HA -0.06 0.22 0.49 -0.75 4.32 4.22