============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 2 0.840 -10.900 3.047 1.332 -99.200 -91.000 TYR 17 0.840 7.875 -7.999 -0.996 -99.200 -91.000 TYR 22 0.840 3.162 2.614 11.733 -99.200 -91.000 PHE 39 1.000 -6.161 -12.811 -0.232 -99.200 -91.000 PHE 57 1.000 0.109 -10.176 13.909 -99.200 -91.000 TYR 59 0.840 5.685 -5.210 11.312 -99.200 -91.000 PHE 62 1.000 10.022 -3.555 1.089 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fb7A9 PRO 16 HA 0.00 0.04 0.24 -0.51 4.44 4.21 2fb7A9 PRO 16 HB2 -0.19 -0.31 0.10 -0.04 2.28 1.84 2fb7A9 PRO 16 HB3 -0.08 0.25 0.13 -0.04 2.02 2.28 2fb7A9 PRO 16 HG2 -0.51 -0.02 -0.15 -0.04 2.03 1.31 2fb7A9 PRO 16 HG3 -0.17 0.05 0.06 -0.04 2.03 1.94 2fb7A9 PRO 16 HD2 0.22 -0.03 -0.07 -0.04 3.68 3.76 2fb7A9 PRO 16 HD3 0.03 0.11 -0.07 -0.04 3.65 3.68 2fb7A9 TYR 17 H -0.11 0.03 0.08 -0.55 8.29 7.74 2fb7A9 TYR 17 HA 0.01 0.02 0.25 -0.75 4.56 4.08 2fb7A9 TYR 17 HB2 0.00 0.27 0.38 -0.04 3.06 3.67 2fb7A9 TYR 17 HB3 0.01 -0.02 0.22 -0.04 2.98 3.15 2fb7A9 TYR 17 HD2 0.00 0.11 -0.18 -0.04 7.15 7.05 2fb7A9 TYR 17 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 2fb7A9 ILE 18 H 0.03 -0.08 0.05 -0.55 8.25 7.70 2fb7A9 ILE 18 HA 0.07 0.31 0.89 -0.75 4.18 4.70 2fb7A9 ILE 18 HB 0.04 -0.12 0.06 -0.04 1.89 1.83 2fb7A9 ILE 18 HG12 0.05 -0.03 -0.07 -0.04 1.49 1.39 2fb7A9 ILE 18 HG13 0.06 0.10 -0.14 -0.04 1.21 1.18 2fb7A9 ILE 18 HG23 0.05 0.01 -0.11 -0.04 0.93 0.84 2fb7A9 ILE 18 HD13 0.06 -0.03 -0.37 -0.04 0.88 0.49 2fb7A9 GLY 19 H 0.03 -0.08 0.02 -0.55 8.43 7.86 2fb7A9 GLY 19 HA2 0.04 0.26 0.83 -0.51 4.01 4.63 2fb7A9 GLY 19 HA3 0.05 0.05 0.25 -0.51 4.01 3.85 2fb7A9 SER 20 H 0.02 0.39 0.25 -0.55 8.46 8.57 2fb7A9 SER 20 HA -0.00 0.21 0.88 -0.75 4.49 4.82 2fb7A9 SER 20 HB2 -0.00 -0.08 0.21 -0.04 3.95 4.04 2fb7A9 SER 20 HB3 -0.01 0.07 0.05 -0.04 3.93 4.00 2fb7A9 LYS 21 H -0.02 0.32 0.23 -0.55 8.42 8.40 2fb7A9 LYS 21 HA -0.01 0.20 0.58 -0.75 4.32 4.34 2fb7A9 LYS 21 HB2 -0.03 -0.06 0.25 -0.04 1.87 1.99 2fb7A9 LYS 21 HB3 -0.03 0.06 0.01 -0.04 1.79 1.79 2fb7A9 LYS 21 HG2 -0.07 0.08 -0.06 -0.04 1.46 1.37 2fb7A9 LYS 21 HG3 -0.04 -0.11 -0.15 -0.04 1.46 1.11 2fb7A9 LYS 21 HD2 -0.03 0.04 0.15 -0.04 1.69 1.81 2fb7A9 LYS 21 HD3 -0.06 0.03 0.08 -0.04 1.68 1.70 2fb7A9 LYS 21 HE2 -0.19 0.02 -0.02 -0.04 2.99 2.76 2fb7A9 LYS 21 HE3 -0.08 -0.20 -0.01 -0.04 2.99 2.66 2fb7A9 ILE 22 H -0.01 0.48 0.45 -0.55 8.25 8.61 2fb7A9 ILE 22 HA -0.02 0.01 1.10 -0.75 4.18 4.51 2fb7A9 ILE 22 HB -0.05 0.17 0.11 -0.04 1.89 2.09 2fb7A9 ILE 22 HG12 -0.09 -0.00 -0.33 -0.04 1.49 1.02 2fb7A9 ILE 22 HG13 -0.08 -0.02 -0.12 -0.04 1.21 0.95 2fb7A9 ILE 22 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.63 2fb7A9 ILE 22 HD13 -0.03 0.01 0.02 -0.04 0.88 0.84 2fb7A9 SER 23 H -0.03 0.84 0.30 -0.55 8.46 9.02 2fb7A9 SER 23 HA -0.01 0.24 0.97 -0.75 4.49 4.93 2fb7A9 SER 23 HB2 -0.02 -0.03 0.04 -0.04 3.95 3.91 2fb7A9 SER 23 HB3 -0.01 0.01 -0.12 -0.04 3.93 3.77 2fb7A9 LEU 24 H -0.05 0.84 0.25 -0.55 8.37 8.87 2fb7A9 LEU 24 HA -0.08 0.28 1.22 -0.75 4.35 5.01 2fb7A9 LEU 24 HB2 -0.26 -0.02 -0.10 -0.04 1.64 1.22 2fb7A9 LEU 24 HB3 -0.51 0.01 0.10 -0.04 1.64 1.20 2fb7A9 LEU 24 HG -0.63 -0.07 -0.31 -0.04 1.64 0.59 2fb7A9 LEU 24 HD13 -0.09 0.04 -0.07 -0.04 0.93 0.77 2fb7A9 LEU 24 HD23 -0.70 -0.02 -0.10 -0.04 0.89 0.03 2fb7A9 ILE 25 H -0.00 0.92 0.39 -0.55 8.25 9.01 2fb7A9 ILE 25 HA 0.13 0.35 0.97 -0.75 4.18 4.88 2fb7A9 ILE 25 HB 0.04 -0.22 0.21 -0.04 1.89 1.89 2fb7A9 ILE 25 HG12 0.02 -0.03 -0.27 -0.04 1.49 1.16 2fb7A9 ILE 25 HG13 0.01 0.04 -0.13 -0.04 1.21 1.09 2fb7A9 ILE 25 HG23 0.06 0.06 -0.31 -0.04 0.93 0.70 2fb7A9 ILE 25 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 2fb7A9 SER 26 H 0.37 0.65 0.42 -0.55 8.46 9.36 2fb7A9 SER 26 HA 0.31 0.15 0.71 -0.75 4.49 4.91 2fb7A9 SER 26 HB2 0.50 0.06 0.14 -0.04 3.95 4.61 2fb7A9 SER 26 HB3 0.45 -0.02 0.17 -0.04 3.93 4.49 2fb7A9 LYS 27 H 0.12 0.49 0.33 -0.55 8.42 8.81 2fb7A9 LYS 27 HA 0.07 0.10 0.29 -0.75 4.32 4.02 2fb7A9 LYS 27 HB2 0.04 0.00 0.12 -0.04 1.87 1.99 2fb7A9 LYS 27 HB3 0.05 0.12 0.10 -0.04 1.79 2.02 2fb7A9 LYS 27 HG2 0.02 0.01 0.09 -0.04 1.46 1.55 2fb7A9 LYS 27 HG3 0.05 0.05 0.26 -0.04 1.46 1.78 2fb7A9 LYS 27 HD2 0.05 -0.14 -0.13 -0.04 1.69 1.44 2fb7A9 LYS 27 HD3 0.03 0.04 -0.17 -0.04 1.68 1.54 2fb7A9 LYS 27 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 2fb7A9 LYS 27 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.93 2fb7A9 ALA 28 H 0.12 -0.04 -0.78 -0.55 8.40 7.15 2fb7A9 ALA 28 HA 0.05 0.17 0.56 -0.75 4.34 4.36 2fb7A9 ALA 28 HB3 0.09 -0.01 0.03 -0.04 1.41 1.49 2fb7A9 GLU 29 H 0.07 0.42 -0.30 -0.55 8.60 8.25 2fb7A9 GLU 29 HA 0.04 0.04 0.20 -0.75 4.29 3.81 2fb7A9 GLU 29 HB2 0.02 0.01 -0.19 -0.04 2.09 1.89 2fb7A9 GLU 29 HB3 0.02 0.24 0.25 -0.04 1.99 2.45 2fb7A9 GLU 29 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2fb7A9 GLU 29 HG3 0.01 -0.03 0.16 -0.04 2.34 2.44 2fb7A9 ILE 30 H 0.09 0.13 -0.08 -0.55 8.25 7.85 2fb7A9 ILE 30 HA -0.06 0.23 0.81 -0.75 4.18 4.41 2fb7A9 ILE 30 HB 0.05 -0.13 0.01 -0.04 1.89 1.77 2fb7A9 ILE 30 HG12 0.02 0.06 -0.49 -0.04 1.49 1.04 2fb7A9 ILE 30 HG13 -0.01 -0.02 -0.11 -0.04 1.21 1.03 2fb7A9 ILE 30 HG23 -0.55 0.01 -0.23 -0.04 0.93 0.11 2fb7A9 ILE 30 HD13 -0.05 0.05 -0.15 -0.04 0.88 0.69 2fb7A9 ARG 31 H -0.09 0.23 0.08 -0.55 8.46 8.12 2fb7A9 ARG 31 HA 0.04 0.12 0.51 -0.75 4.34 4.26 2fb7A9 ARG 31 HB2 -0.01 0.02 -0.04 -0.04 1.90 1.82 2fb7A9 ARG 31 HB3 -0.03 0.02 0.10 -0.04 1.80 1.84 2fb7A9 ARG 31 HG2 0.00 -0.01 -0.36 -0.04 1.67 1.25 2fb7A9 ARG 31 HG3 0.00 -0.01 -0.34 -0.04 1.67 1.28 2fb7A9 ARG 31 HD2 -0.01 0.01 -0.17 -0.04 3.22 3.02 2fb7A9 ARG 31 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.08 2fb7A9 TYR 32 H 0.24 0.78 0.35 -0.55 8.29 9.11 2fb7A9 TYR 32 HA 0.08 0.11 0.77 -0.75 4.56 4.77 2fb7A9 TYR 32 HB2 0.21 0.05 0.18 -0.04 3.06 3.46 2fb7A9 TYR 32 HB3 0.22 -0.02 -0.08 -0.04 2.98 3.06 2fb7A9 TYR 32 HD2 0.25 0.07 0.04 -0.04 7.15 7.47 2fb7A9 TYR 32 HE2 0.08 -0.04 -0.01 -0.04 6.85 6.83 2fb7A9 GLU 33 H 0.11 0.25 0.13 -0.55 8.60 8.55 2fb7A9 GLU 33 HA 0.04 0.39 1.16 -0.75 4.29 5.12 2fb7A9 GLU 33 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 2fb7A9 GLU 33 HB3 0.02 0.06 -0.02 -0.04 1.99 2.01 2fb7A9 GLU 33 HG2 0.01 -0.06 -0.29 -0.04 2.34 1.96 2fb7A9 GLU 33 HG3 0.01 0.09 -0.36 -0.04 2.34 2.04 2fb7A9 GLY 34 H 0.03 0.59 0.29 -0.55 8.43 8.80 2fb7A9 GLY 34 HA2 0.04 -0.12 0.42 -0.51 4.01 3.84 2fb7A9 GLY 34 HA3 0.08 -0.10 0.46 -0.51 4.01 3.94 2fb7A9 ILE 35 H 0.06 0.17 -0.16 -0.55 8.25 7.77 2fb7A9 ILE 35 HA 0.02 0.59 1.68 -0.75 4.18 5.72 2fb7A9 ILE 35 HB 0.04 0.08 0.01 -0.04 1.89 1.98 2fb7A9 ILE 35 HG12 0.04 0.23 -0.02 -0.04 1.49 1.71 2fb7A9 ILE 35 HG13 0.04 0.00 -0.13 -0.04 1.21 1.09 2fb7A9 ILE 35 HG23 0.01 -0.09 -0.43 -0.04 0.93 0.38 2fb7A9 ILE 35 HD13 0.04 -0.01 0.08 -0.04 0.88 0.95 2fb7A9 LEU 36 H 0.02 0.64 0.39 -0.55 8.37 8.88 2fb7A9 LEU 36 HA 0.05 -0.00 0.77 -0.75 4.35 4.41 2fb7A9 LEU 36 HB2 -0.01 0.01 0.06 -0.04 1.64 1.65 2fb7A9 LEU 36 HB3 0.00 0.01 0.15 -0.04 1.64 1.76 2fb7A9 LEU 36 HG -0.02 0.01 -0.08 -0.04 1.64 1.52 2fb7A9 LEU 36 HD13 -0.01 0.01 -0.34 -0.04 0.93 0.55 2fb7A9 LEU 36 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 2fb7A9 TYR 37 H 0.11 0.35 0.40 -0.55 8.29 8.60 2fb7A9 TYR 37 HA -0.03 0.19 0.95 -0.75 4.56 4.92 2fb7A9 TYR 37 HB2 -0.07 0.04 0.02 -0.04 3.06 3.01 2fb7A9 TYR 37 HB3 -0.09 0.03 0.17 -0.04 2.98 3.05 2fb7A9 TYR 37 HD2 -0.08 0.00 -0.04 -0.04 7.15 6.99 2fb7A9 TYR 37 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.71 2fb7A9 THR 38 H 0.07 0.57 0.41 -0.55 8.28 8.79 2fb7A9 THR 38 HA -0.15 0.27 0.90 -0.75 4.39 4.66 2fb7A9 THR 38 HB -0.04 -0.08 0.13 -0.04 4.32 4.29 2fb7A9 THR 38 HG23 -0.36 0.03 -0.07 -0.04 1.22 0.77 2fb7A9 ILE 39 H -0.04 0.25 0.18 -0.55 8.25 8.09 2fb7A9 ILE 39 HA 0.00 0.12 1.06 -0.75 4.18 4.61 2fb7A9 ILE 39 HB -0.03 -0.03 0.08 -0.04 1.89 1.87 2fb7A9 ILE 39 HG12 -0.04 -0.12 -0.53 -0.04 1.49 0.76 2fb7A9 ILE 39 HG13 -0.03 0.04 -0.11 -0.04 1.21 1.07 2fb7A9 ILE 39 HG23 -0.01 0.04 -0.21 -0.04 0.93 0.71 2fb7A9 ILE 39 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 2fb7A9 ASP 40 H 0.02 0.49 -0.34 -0.55 8.40 8.02 2fb7A9 ASP 40 HA 0.01 0.16 0.69 -0.75 4.63 4.74 2fb7A9 ASP 40 HB2 0.03 -0.09 0.01 -0.04 2.71 2.62 2fb7A9 ASP 40 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2fb7A9 THR 41 H -0.00 0.39 -0.03 -0.55 8.28 8.10 2fb7A9 THR 41 HA 0.00 0.11 0.22 -0.75 4.39 3.96 2fb7A9 THR 41 HB -0.00 0.00 0.08 -0.04 4.32 4.36 2fb7A9 THR 41 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 2fb7A9 GLU 42 H 0.00 0.06 -0.33 -0.55 8.60 7.78 2fb7A9 GLU 42 HA 0.00 0.12 0.30 -0.75 4.29 3.96 2fb7A9 GLU 42 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 2fb7A9 GLU 42 HB3 0.01 -0.06 0.01 -0.04 1.99 1.92 2fb7A9 GLU 42 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 2fb7A9 GLU 42 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 2fb7A9 ASN 43 H 0.01 0.26 -0.30 -0.55 8.53 7.96 2fb7A9 ASN 43 HA 0.01 0.30 0.90 -0.75 4.76 5.21 2fb7A9 ASN 43 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 2fb7A9 ASN 43 HB3 0.02 -0.13 0.26 -0.04 2.79 2.90 2fb7A9 ASN 43 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2fb7A9 ASN 43 HD22 0.01 0.04 -0.04 -0.04 7.74 7.70 2fb7A9 SER 44 H 0.01 0.39 -0.27 -0.55 8.46 8.04 2fb7A9 SER 44 HA 0.00 0.00 0.26 -0.75 4.49 4.00 2fb7A9 SER 44 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 2fb7A9 SER 44 HB3 0.00 0.02 0.03 -0.04 3.93 3.95 2fb7A9 THR 45 H 0.02 0.56 -0.13 -0.55 8.28 8.18 2fb7A9 THR 45 HA 0.02 0.35 0.74 -0.75 4.39 4.75 2fb7A9 THR 45 HB 0.07 0.30 0.29 -0.04 4.32 4.93 2fb7A9 THR 45 HG23 0.05 -0.02 -0.39 -0.04 1.22 0.82 2fb7A9 VAL 46 H 0.07 0.45 0.21 -0.55 8.24 8.43 2fb7A9 VAL 46 HA 0.02 0.22 0.94 -0.75 4.13 4.55 2fb7A9 VAL 46 HB 0.01 -0.00 -0.10 -0.04 2.12 1.98 2fb7A9 VAL 46 HG13 -0.02 0.04 -0.20 -0.04 0.97 0.75 2fb7A9 VAL 46 HG23 0.02 -0.03 0.07 -0.04 0.95 0.96 2fb7A9 ALA 47 H 0.04 0.78 0.22 -0.55 8.40 8.89 2fb7A9 ALA 47 HA 0.10 0.15 1.03 -0.75 4.34 4.86 2fb7A9 ALA 47 HB3 0.05 -0.02 -0.07 -0.04 1.41 1.33 2fb7A9 LEU 48 H 0.15 0.42 0.28 -0.55 8.37 8.68 2fb7A9 LEU 48 HA 0.08 0.00 1.11 -0.75 4.35 4.79 2fb7A9 LEU 48 HB2 0.24 0.14 0.19 -0.04 1.64 2.16 2fb7A9 LEU 48 HB3 0.12 0.02 -0.11 -0.04 1.64 1.63 2fb7A9 LEU 48 HG 0.03 -0.03 -0.19 -0.04 1.64 1.42 2fb7A9 LEU 48 HD13 0.11 -0.04 -0.22 -0.04 0.93 0.74 2fb7A9 LEU 48 HD23 0.01 -0.00 -0.24 -0.04 0.89 0.61 2fb7A9 ALA 49 H 0.03 0.35 0.23 -0.55 8.40 8.47 2fb7A9 ALA 49 HA -0.10 0.10 0.91 -0.75 4.34 4.49 2fb7A9 ALA 49 HB3 -0.57 0.04 -0.04 -0.04 1.41 0.79 2fb7A9 LYS 50 H 0.11 0.15 0.00 -0.55 8.42 8.13 2fb7A9 LYS 50 HA 0.09 0.10 0.29 -0.75 4.32 4.04 2fb7A9 LYS 50 HB2 0.00 0.40 0.21 -0.04 1.87 2.44 2fb7A9 LYS 50 HB3 0.04 -0.16 0.31 -0.04 1.79 1.94 2fb7A9 LYS 50 HG2 0.05 -0.15 0.19 -0.04 1.46 1.51 2fb7A9 LYS 50 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.35 2fb7A9 LYS 50 HD2 0.03 -0.05 0.01 -0.04 1.69 1.63 2fb7A9 LYS 50 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 2fb7A9 LYS 50 HE2 -0.04 0.07 -0.10 -0.04 2.99 2.87 2fb7A9 LYS 50 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2fb7A9 VAL 51 H 0.11 0.08 -0.33 -0.55 8.24 7.56 2fb7A9 VAL 51 HA 0.09 -0.20 0.69 -0.75 4.13 3.96 2fb7A9 VAL 51 HB 0.11 0.10 -0.24 -0.04 2.12 2.04 2fb7A9 VAL 51 HG13 0.19 0.01 -0.05 -0.04 0.97 1.07 2fb7A9 VAL 51 HG23 0.18 0.02 -0.54 -0.04 0.95 0.57 2fb7A9 ARG 52 H 0.10 0.21 0.25 -0.55 8.46 8.47 2fb7A9 ARG 52 HA 0.14 0.04 0.21 -0.75 4.34 3.98 2fb7A9 ARG 52 HB2 0.14 0.12 0.23 -0.04 1.90 2.35 2fb7A9 ARG 52 HB3 0.13 0.42 0.15 -0.04 1.80 2.46 2fb7A9 ARG 52 HG2 0.13 -0.00 0.15 -0.04 1.67 1.91 2fb7A9 ARG 52 HG3 0.12 -0.11 0.09 -0.04 1.67 1.73 2fb7A9 ARG 52 HD2 0.18 -0.03 -0.06 -0.04 3.22 3.28 2fb7A9 ARG 52 HD3 0.16 0.05 0.14 -0.04 3.22 3.53 2fb7A9 SER 53 H 0.13 0.32 0.23 -0.55 8.46 8.59 2fb7A9 SER 53 HA 0.18 0.07 -0.15 -0.75 4.49 3.83 2fb7A9 SER 53 HB2 0.05 0.11 -0.08 -0.04 3.95 3.98 2fb7A9 SER 53 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.87 2fb7A9 PHE 54 H -0.05 -0.03 0.18 -0.55 8.34 7.89 2fb7A9 PHE 54 HA 0.01 0.08 0.42 -0.75 4.62 4.37 2fb7A9 PHE 54 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 2fb7A9 PHE 54 HB3 0.01 0.10 0.10 -0.04 3.06 3.23 2fb7A9 PHE 54 HD2 0.02 -0.05 -0.20 -0.04 7.28 7.00 2fb7A9 PHE 54 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 2fb7A9 PHE 54 HZ 0.01 -0.07 -0.05 -0.04 7.32 7.16 2fb7A9 GLY 55 H -0.68 -0.08 0.15 -0.55 8.43 7.27 2fb7A9 GLY 55 HA2 -0.27 -0.15 0.53 -0.51 4.01 3.61 2fb7A9 GLY 55 HA3 -0.16 0.26 0.85 -0.51 4.01 4.44 2fb7A9 THR 56 H -0.19 0.04 0.17 -0.55 8.28 7.75 2fb7A9 THR 56 HA -0.09 -0.04 0.46 -0.75 4.39 3.96 2fb7A9 THR 56 HB -0.03 0.29 0.25 -0.04 4.32 4.80 2fb7A9 THR 56 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2fb7A9 GLU 57 H -0.07 0.04 0.08 -0.55 8.60 8.11 2fb7A9 GLU 57 HA 0.10 0.40 1.13 -0.75 4.29 5.17 2fb7A9 GLU 57 HB2 -0.01 -0.09 0.20 -0.04 2.09 2.15 2fb7A9 GLU 57 HB3 0.07 0.06 0.10 -0.04 1.99 2.18 2fb7A9 GLU 57 HG2 -0.03 0.14 -0.18 -0.04 2.34 2.22 2fb7A9 GLU 57 HG3 -0.19 -0.08 -0.17 -0.04 2.34 1.86 2fb7A9 ASP 58 H 0.02 0.10 0.14 -0.55 8.40 8.10 2fb7A9 ASP 58 HA 0.03 0.10 0.28 -0.75 4.63 4.29 2fb7A9 ASP 58 HB2 0.01 -0.03 0.10 -0.04 2.71 2.75 2fb7A9 ASP 58 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 2fb7A9 ARG 59 H 0.01 0.04 -0.45 -0.55 8.46 7.51 2fb7A9 ARG 59 HA 0.01 0.29 0.90 -0.75 4.34 4.78 2fb7A9 ARG 59 HB2 -0.00 -0.10 -0.02 -0.04 1.90 1.74 2fb7A9 ARG 59 HB3 0.00 0.08 -0.07 -0.04 1.80 1.78 2fb7A9 ARG 59 HG2 0.01 0.15 -0.18 -0.04 1.67 1.60 2fb7A9 ARG 59 HG3 0.00 -0.14 -0.26 -0.04 1.67 1.23 2fb7A9 ARG 59 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 2fb7A9 ARG 59 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 2fb7A9 PRO 60 HA 0.01 0.11 0.49 -0.51 4.44 4.54 2fb7A9 PRO 60 HB2 0.01 -0.00 0.24 -0.04 2.28 2.48 2fb7A9 PRO 60 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2fb7A9 PRO 60 HG2 0.01 0.01 0.08 -0.04 2.03 2.10 2fb7A9 PRO 60 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2fb7A9 PRO 60 HD2 0.01 0.07 0.13 -0.04 3.68 3.85 2fb7A9 PRO 60 HD3 0.02 0.21 0.11 -0.04 3.65 3.94 2fb7A9 THR 61 H -0.01 0.39 0.27 -0.55 8.28 8.38 2fb7A9 THR 61 HA -0.00 0.14 0.71 -0.75 4.39 4.48 2fb7A9 THR 61 HB -0.01 0.02 0.13 -0.04 4.32 4.42 2fb7A9 THR 61 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 2fb7A9 ASP 62 H -0.00 -0.06 0.11 -0.55 8.40 7.90 2fb7A9 ASP 62 HA 0.00 0.24 0.81 -0.75 4.63 4.93 2fb7A9 ASP 62 HB2 0.00 0.02 -0.04 -0.04 2.71 2.65 2fb7A9 ASP 62 HB3 0.00 0.11 -0.27 -0.04 2.70 2.50 2fb7A9 ARG 63 H 0.00 -0.08 0.17 -0.55 8.46 7.99 2fb7A9 ARG 63 HA 0.00 0.21 0.61 -0.75 4.34 4.41 2fb7A9 ARG 63 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2fb7A9 ARG 63 HB3 0.00 0.01 0.16 -0.04 1.80 1.93 2fb7A9 ARG 63 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 2fb7A9 ARG 63 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 2fb7A9 ARG 63 HD2 0.00 -0.00 0.00 -0.04 3.22 3.19 2fb7A9 ARG 63 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 2fb7A9 PRO 64 HA 0.02 0.18 0.69 -0.51 4.44 4.82 2fb7A9 PRO 64 HB2 0.01 0.02 0.12 -0.04 2.28 2.40 2fb7A9 PRO 64 HB3 0.02 0.07 0.08 -0.04 2.02 2.16 2fb7A9 PRO 64 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 2fb7A9 PRO 64 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2fb7A9 PRO 64 HD2 -0.00 0.04 0.17 -0.04 3.68 3.85 2fb7A9 PRO 64 HD3 0.00 -0.05 0.28 -0.04 3.65 3.84 2fb7A9 ILE 65 H 0.00 0.30 0.15 -0.55 8.25 8.15 2fb7A9 ILE 65 HA -0.04 0.03 0.90 -0.75 4.18 4.31 2fb7A9 ILE 65 HB -0.02 0.03 -0.12 -0.04 1.89 1.74 2fb7A9 ILE 65 HG12 -0.01 0.07 -0.36 -0.04 1.49 1.16 2fb7A9 ILE 65 HG13 -0.01 0.06 -0.14 -0.04 1.21 1.08 2fb7A9 ILE 65 HG23 -0.05 -0.02 -0.00 -0.04 0.93 0.82 2fb7A9 ILE 65 HD13 -0.02 0.03 -0.45 -0.04 0.88 0.41 2fb7A9 ALA 66 H -0.08 -0.04 0.16 -0.55 8.40 7.89 2fb7A9 ALA 66 HA -0.04 0.26 0.82 -0.75 4.34 4.63 2fb7A9 ALA 66 HB3 -0.06 0.06 0.20 -0.04 1.41 1.56 2fb7A9 PRO 67 HA -0.01 0.14 0.51 -0.51 4.44 4.57 2fb7A9 PRO 67 HB2 -0.03 -0.01 0.17 -0.04 2.28 2.37 2fb7A9 PRO 67 HB3 -0.02 0.04 0.05 -0.04 2.02 2.04 2fb7A9 PRO 67 HG2 -0.09 -0.03 0.02 -0.04 2.03 1.89 2fb7A9 PRO 67 HG3 -0.05 0.05 0.06 -0.04 2.03 2.04 2fb7A9 PRO 67 HD2 -0.09 0.08 0.16 -0.04 3.68 3.79 2fb7A9 PRO 67 HD3 -0.04 0.50 0.30 -0.04 3.65 4.37 2fb7A9 ARG 68 H -0.01 0.43 -1.06 -0.55 8.46 7.27 2fb7A9 ARG 68 HA 0.03 0.03 0.09 -0.75 4.34 3.73 2fb7A9 ARG 68 HB2 -0.01 0.11 0.14 -0.04 1.90 2.09 2fb7A9 ARG 68 HB3 0.02 -0.21 -0.09 -0.04 1.80 1.47 2fb7A9 ARG 68 HG2 0.00 0.16 -0.35 -0.04 1.67 1.44 2fb7A9 ARG 68 HG3 0.01 -0.09 -0.16 -0.04 1.67 1.40 2fb7A9 ARG 68 HD2 0.05 0.17 -0.08 -0.04 3.22 3.31 2fb7A9 ARG 68 HD3 0.04 -0.03 -0.19 -0.04 3.22 3.01 2fb7A9 ASP 69 H 0.03 0.04 0.01 -0.55 8.40 7.93 2fb7A9 ASP 69 HA 0.03 -0.10 0.45 -0.75 4.63 4.26 2fb7A9 ASP 69 HB2 -0.02 0.37 0.43 -0.04 2.71 3.45 2fb7A9 ASP 69 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 2fb7A9 GLU 70 H 0.06 0.36 0.35 -0.55 8.60 8.83 2fb7A9 GLU 70 HA 0.07 -0.07 0.34 -0.75 4.29 3.86 2fb7A9 GLU 70 HB2 0.04 0.14 0.25 -0.04 2.09 2.48 2fb7A9 GLU 70 HB3 0.06 -0.03 0.27 -0.04 1.99 2.25 2fb7A9 GLU 70 HG2 0.09 -0.06 -0.32 -0.04 2.34 2.01 2fb7A9 GLU 70 HG3 0.07 -0.01 -0.03 -0.04 2.34 2.33 2fb7A9 THR 71 H 0.10 0.27 0.20 -0.55 8.28 8.30 2fb7A9 THR 71 HA 0.14 0.11 0.17 -0.75 4.39 4.05 2fb7A9 THR 71 HB 0.12 0.28 -0.40 -0.04 4.32 4.28 2fb7A9 THR 71 HG23 0.13 -0.06 -0.29 -0.04 1.22 0.96 2fb7A9 PHE 72 H 0.21 0.12 0.15 -0.55 8.34 8.27 2fb7A9 PHE 72 HA 0.08 0.24 0.86 -0.75 4.62 5.04 2fb7A9 PHE 72 HB2 0.03 0.01 -0.01 -0.04 3.15 3.14 2fb7A9 PHE 72 HB3 0.01 0.00 0.06 -0.04 3.06 3.09 2fb7A9 PHE 72 HD2 0.00 -0.00 -0.08 -0.04 7.28 7.16 2fb7A9 PHE 72 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2fb7A9 PHE 72 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2fb7A9 GLU 73 H 0.11 -0.11 0.12 -0.55 8.60 8.18 2fb7A9 GLU 73 HA -0.16 0.14 0.40 -0.75 4.29 3.91 2fb7A9 GLU 73 HB2 0.04 -0.08 0.16 -0.04 2.09 2.18 2fb7A9 GLU 73 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 2fb7A9 GLU 73 HG2 -0.03 0.00 0.01 -0.04 2.34 2.28 2fb7A9 GLU 73 HG3 -0.13 0.10 0.03 -0.04 2.34 2.30 2fb7A9 TYR 74 H 0.03 -0.13 -0.03 -0.55 8.29 7.61 2fb7A9 TYR 74 HA -0.01 -0.02 0.31 -0.75 4.56 4.09 2fb7A9 TYR 74 HB2 -0.03 0.49 0.40 -0.04 3.06 3.88 2fb7A9 TYR 74 HB3 -0.05 -0.43 0.03 -0.04 2.98 2.49 2fb7A9 TYR 74 HD2 -0.12 -0.07 -0.32 -0.04 7.15 6.61 2fb7A9 TYR 74 HE2 -0.17 -0.03 -0.06 -0.04 6.85 6.55 2fb7A9 ILE 75 H 0.17 0.38 0.27 -0.55 8.25 8.52 2fb7A9 ILE 75 HA -0.03 0.15 0.70 -0.75 4.18 4.24 2fb7A9 ILE 75 HB -0.38 0.02 0.04 -0.04 1.89 1.53 2fb7A9 ILE 75 HG12 -0.45 -0.03 -0.20 -0.04 1.49 0.77 2fb7A9 ILE 75 HG13 -0.81 0.01 -0.11 -0.04 1.21 0.27 2fb7A9 ILE 75 HG23 -0.18 0.00 -0.17 -0.04 0.93 0.54 2fb7A9 ILE 75 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.69 2fb7A9 ILE 76 H -0.10 0.22 0.19 -0.55 8.25 8.00 2fb7A9 ILE 76 HA 0.13 0.11 1.12 -0.75 4.18 4.79 2fb7A9 ILE 76 HB -0.00 -0.01 0.07 -0.04 1.89 1.90 2fb7A9 ILE 76 HG12 0.07 0.01 -0.06 -0.04 1.49 1.46 2fb7A9 ILE 76 HG13 0.05 0.02 -0.06 -0.04 1.21 1.19 2fb7A9 ILE 76 HG23 0.06 0.02 -0.16 -0.04 0.93 0.81 2fb7A9 ILE 76 HD13 0.09 0.02 -0.19 -0.04 0.88 0.76 2fb7A9 PHE 77 H 0.36 0.54 0.34 -0.55 8.34 9.02 2fb7A9 PHE 77 HA -0.03 0.20 1.01 -0.75 4.62 5.04 2fb7A9 PHE 77 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.15 2fb7A9 PHE 77 HB3 -0.01 0.03 -0.04 -0.04 3.06 3.00 2fb7A9 PHE 77 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.15 2fb7A9 PHE 77 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.24 2fb7A9 PHE 77 HZ -0.43 -0.00 -0.06 -0.04 7.32 6.79 2fb7A9 ARG 78 H 0.08 0.19 0.18 -0.55 8.46 8.36 2fb7A9 ARG 78 HA 0.06 0.19 0.98 -0.75 4.34 4.81 2fb7A9 ARG 78 HB2 0.02 0.05 0.12 -0.04 1.90 2.04 2fb7A9 ARG 78 HB3 0.02 -0.05 0.10 -0.04 1.80 1.83 2fb7A9 ARG 78 HG2 0.00 0.07 -0.02 -0.04 1.67 1.68 2fb7A9 ARG 78 HG3 0.02 0.01 -0.05 -0.04 1.67 1.60 2fb7A9 ARG 78 HD2 0.01 -0.12 -0.77 -0.04 3.22 2.30 2fb7A9 ARG 78 HD3 -0.03 0.06 -0.07 -0.04 3.22 3.15 2fb7A9 GLY 79 H 0.04 0.18 0.19 -0.55 8.43 8.30 2fb7A9 GLY 79 HA2 0.03 0.15 0.40 -0.51 4.01 4.08 2fb7A9 GLY 79 HA3 0.03 0.26 0.42 -0.51 4.01 4.20 2fb7A9 SER 80 H 0.03 -0.07 -0.45 -0.55 8.46 7.42 2fb7A9 SER 80 HA 0.02 0.24 0.68 -0.75 4.49 4.68 2fb7A9 SER 80 HB2 0.01 0.05 0.07 -0.04 3.95 4.05 2fb7A9 SER 80 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 2fb7A9 ASP 81 H 0.05 0.29 -0.28 -0.55 8.40 7.91 2fb7A9 ASP 81 HA 0.04 0.26 0.86 -0.75 4.63 5.03 2fb7A9 ASP 81 HB2 0.04 -0.19 0.16 -0.04 2.71 2.67 2fb7A9 ASP 81 HB3 0.02 -0.06 0.18 -0.04 2.70 2.80 2fb7A9 ILE 82 H 0.07 0.21 0.04 -0.55 8.25 8.02 2fb7A9 ILE 82 HA 0.14 0.02 0.80 -0.75 4.18 4.38 2fb7A9 ILE 82 HB 0.04 0.02 -0.14 -0.04 1.89 1.78 2fb7A9 ILE 82 HG12 0.05 -0.05 0.08 -0.04 1.49 1.53 2fb7A9 ILE 82 HG13 0.03 0.10 -0.10 -0.04 1.21 1.20 2fb7A9 ILE 82 HG23 0.12 -0.00 -0.19 -0.04 0.93 0.82 2fb7A9 ILE 82 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 2fb7A9 LYS 83 H 0.08 0.60 0.25 -0.55 8.42 8.80 2fb7A9 LYS 83 HA 0.04 0.20 0.83 -0.75 4.32 4.62 2fb7A9 LYS 83 HB2 0.06 0.04 0.00 -0.04 1.87 1.93 2fb7A9 LYS 83 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 2fb7A9 LYS 83 HG2 0.06 -0.05 -0.37 -0.04 1.46 1.06 2fb7A9 LYS 83 HG3 0.05 -0.01 -0.15 -0.04 1.46 1.31 2fb7A9 LYS 83 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2fb7A9 LYS 83 HD3 0.03 0.07 0.02 -0.04 1.68 1.76 2fb7A9 LYS 83 HE2 0.03 0.03 -0.01 -0.04 2.99 3.01 2fb7A9 LYS 83 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2fb7A9 ASP 84 H 0.03 0.25 0.28 -0.55 8.40 8.42 2fb7A9 ASP 84 HA 0.00 0.22 0.91 -0.75 4.63 5.01 2fb7A9 ASP 84 HB2 0.01 -0.07 -0.02 -0.04 2.71 2.59 2fb7A9 ASP 84 HB3 0.00 0.04 -0.08 -0.04 2.70 2.62 2fb7A9 LEU 85 H -0.01 0.28 0.18 -0.55 8.37 8.27 2fb7A9 LEU 85 HA -0.05 0.22 1.10 -0.75 4.35 4.87 2fb7A9 LEU 85 HB2 -0.05 -0.03 -0.17 -0.04 1.64 1.36 2fb7A9 LEU 85 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 2fb7A9 LEU 85 HG -0.04 0.02 -0.27 -0.04 1.64 1.31 2fb7A9 LEU 85 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.72 2fb7A9 LEU 85 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 2fb7A9 THR 86 H -0.03 0.72 0.38 -0.55 8.28 8.80 2fb7A9 THR 86 HA -0.02 0.15 0.64 -0.75 4.39 4.41 2fb7A9 THR 86 HB -0.01 0.03 -0.09 -0.04 4.32 4.21 2fb7A9 THR 86 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.06 2fb7A9 VAL 87 H -0.02 0.23 0.16 -0.55 8.24 8.06 2fb7A9 VAL 87 HA -0.02 0.08 1.08 -0.75 4.13 4.52 2fb7A9 VAL 87 HB -0.02 -0.02 -0.08 -0.04 2.12 1.97 2fb7A9 VAL 87 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2fb7A9 VAL 87 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.66 2fb7A9 CYS 88 H -0.02 0.49 0.28 -0.55 8.50 8.70 2fb7A9 CYS 88 HA -0.02 0.18 0.83 -0.75 4.58 4.82 2fb7A9 CYS 88 HB2 -0.02 -0.06 -0.12 -0.04 2.97 2.73 2fb7A9 CYS 88 HB3 -0.02 0.01 0.01 -0.04 2.97 2.92 2fb7A9 GLU 89 H -0.02 0.34 0.17 -0.55 8.60 8.54 2fb7A9 GLU 89 HA -0.02 0.25 0.77 -0.75 4.29 4.54 2fb7A9 GLU 89 HB2 -0.03 0.06 -0.12 -0.04 2.09 1.95 2fb7A9 GLU 89 HB3 -0.04 -0.11 0.11 -0.04 1.99 1.91 2fb7A9 GLU 89 HG2 -0.02 -0.02 -0.50 -0.04 2.34 1.76 2fb7A9 GLU 89 HG3 -0.02 0.07 -0.04 -0.04 2.34 2.31 2fb7A9 PRO 90 HA -0.01 0.11 0.69 -0.51 4.44 4.72 2fb7A9 PRO 90 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2fb7A9 PRO 90 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2fb7A9 PRO 90 HG2 -0.01 0.04 0.02 -0.04 2.03 2.05 2fb7A9 PRO 90 HG3 -0.01 0.01 -0.05 -0.04 2.03 1.94 2fb7A9 PRO 90 HD2 -0.01 0.09 0.13 -0.04 3.68 3.86 2fb7A9 PRO 90 HD3 -0.01 0.19 -0.07 -0.04 3.65 3.72 2fb7A9 PRO 91 HA 0.01 0.00 0.38 -0.51 4.44 4.32 2fb7A9 PRO 91 HB2 0.01 0.04 -0.07 -0.04 2.28 2.22 2fb7A9 PRO 91 HB3 0.01 0.03 0.05 -0.04 2.02 2.06 2fb7A9 PRO 91 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 2fb7A9 PRO 91 HG3 -0.00 -0.02 0.11 -0.04 2.03 2.08 2fb7A9 PRO 91 HD2 -0.01 0.07 0.20 -0.04 3.68 3.91 2fb7A9 PRO 91 HD3 -0.01 0.36 0.41 -0.04 3.65 4.37 2fb7A9 LYS 92 H 0.01 0.07 0.12 -0.55 8.42 8.07 2fb7A9 LYS 92 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 2fb7A9 LYS 92 HB2 0.01 -0.06 -0.07 -0.04 1.87 1.70 2fb7A9 LYS 92 HB3 0.00 0.22 0.13 -0.04 1.79 2.11 2fb7A9 LYS 92 HG2 0.00 -0.02 -0.18 -0.04 1.46 1.23 2fb7A9 LYS 92 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 2fb7A9 LYS 92 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.62 2fb7A9 LYS 92 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2fb7A9 LYS 92 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2fb7A9 LYS 92 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.89 2fb7A9 PRO 93 HA 0.00 0.14 0.43 -0.51 4.44 4.50 2fb7A9 PRO 93 HB2 0.00 0.00 -0.05 -0.04 2.28 2.20 2fb7A9 PRO 93 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2fb7A9 PRO 93 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 2fb7A9 PRO 93 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 2fb7A9 PRO 93 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 2fb7A9 PRO 93 HD3 0.01 -0.00 0.25 -0.04 3.65 3.87 2fb7A9 ILE 94 H 0.00 0.13 -0.06 -0.55 8.25 7.78 2fb7A9 ILE 94 HA 0.00 0.21 0.96 -0.75 4.18 4.60 2fb7A9 ILE 94 HB 0.00 0.03 0.00 -0.04 1.89 1.88 2fb7A9 ILE 94 HG12 0.01 -0.05 0.07 -0.04 1.49 1.48 2fb7A9 ILE 94 HG13 0.00 -0.01 -0.04 -0.04 1.21 1.13 2fb7A9 ILE 94 HG23 0.00 0.00 -0.10 -0.04 0.93 0.80 2fb7A9 ILE 94 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 2fb7A9 MET 95 H -0.00 0.18 0.01 -0.55 8.47 8.11 2fb7A9 MET 95 HA -0.00 0.24 0.45 -0.75 4.52 4.46 2fb7A9 MET 95 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 2fb7A9 MET 95 HB3 -0.00 0.02 0.04 -0.04 2.03 2.05 2fb7A9 MET 95 HG2 -0.00 0.01 -0.10 -0.04 2.63 2.50 2fb7A9 MET 95 HG3 -0.00 -0.01 -0.02 -0.04 2.56 2.49 2fb7A9 MET 95 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03