============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 22 0.900 27.051 64.024 5.631 -99.200 -91.000 PHE 24 1.000 21.518 61.799 7.830 -99.200 -91.000 TRP 32 1.040 16.794 60.934 12.216 -99.200 -91.000 TRP6 32 1.020 15.352 62.534 11.261 -99.200 -91.000 PHE 35 1.000 15.764 63.732 0.291 -99.200 -91.000 HIS 47 0.900 22.474 76.754 -5.194 -99.200 -91.000 PHE 55 1.000 12.288 68.742 0.149 -99.200 -91.000 TYR 60 0.840 12.606 65.621 3.762 -99.200 -91.000 TYR 69 0.840 33.913 76.634 8.204 -99.200 -91.000 TRP 70 1.040 33.641 76.436 13.565 -99.200 -91.000 TRP6 70 1.020 34.200 78.607 12.834 -99.200 -91.000 PHE 78 1.000 29.540 73.668 23.731 -99.200 -91.000 HIS 79 0.900 27.406 74.533 19.319 -99.200 -91.000 HIS 81 0.900 25.750 66.928 14.726 -99.200 -91.000 PHE 86 1.000 13.393 71.087 6.811 -99.200 -91.000 TYR 96 0.840 10.533 73.602 2.771 -99.200 -91.000 TYR 105 0.840 33.459 77.345 22.746 -99.200 -91.000 TYR 107 0.840 24.141 75.681 15.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f7iA1 CYS 10 HA 0.02 -0.02 0.21 -0.75 4.58 4.05 2f7iA1 CYS 10 HB2 0.04 0.03 -0.10 -0.04 2.97 2.89 2f7iA1 CYS 10 HB3 -0.01 -0.04 0.09 -0.04 2.97 2.98 2f7iA1 PRO 11 HA 0.10 0.11 0.76 -0.51 4.44 4.90 2f7iA1 PRO 11 HB2 0.36 0.09 0.01 -0.04 2.28 2.70 2f7iA1 PRO 11 HB3 0.20 0.02 0.08 -0.04 2.02 2.28 2f7iA1 PRO 11 HG2 -0.07 0.04 -0.21 -0.04 2.03 1.75 2f7iA1 PRO 11 HG3 0.13 -0.08 -0.36 -0.04 2.03 1.68 2f7iA1 PRO 11 HD2 -0.01 0.17 0.17 -0.04 3.68 3.97 2f7iA1 PRO 11 HD3 0.04 0.04 0.10 -0.04 3.65 3.80 2f7iA1 LEU 12 H -0.09 0.11 -0.18 -0.55 8.37 7.66 2f7iA1 LEU 12 HA -0.03 0.31 0.89 -0.75 4.35 4.76 2f7iA1 LEU 12 HB2 -0.80 0.05 -0.20 -0.04 1.64 0.65 2f7iA1 LEU 12 HB3 -0.34 -0.12 0.01 -0.04 1.64 1.15 2f7iA1 LEU 12 HG -0.12 -0.01 -0.34 -0.04 1.64 1.13 2f7iA1 LEU 12 HD13 -0.00 0.03 -0.07 -0.04 0.93 0.84 2f7iA1 LEU 12 HD23 -0.24 -0.01 -0.18 -0.04 0.89 0.42 2f7iA1 MET 13 H -0.03 0.70 0.35 -0.55 8.47 8.94 2f7iA1 MET 13 HA -0.14 0.25 0.99 -0.75 4.52 4.87 2f7iA1 MET 13 HB2 -0.04 0.02 -0.10 -0.04 2.15 1.99 2f7iA1 MET 13 HB3 -0.07 -0.04 0.03 -0.04 2.03 1.90 2f7iA1 MET 13 HG2 -0.50 0.20 0.07 -0.04 2.63 2.35 2f7iA1 MET 13 HG3 -0.28 -0.03 -0.06 -0.04 2.56 2.15 2f7iA1 MET 13 HE3 -0.02 -0.00 -0.13 -0.04 2.10 1.90 2f7iA1 VAL 14 H -0.19 0.47 0.33 -0.55 8.24 8.31 2f7iA1 VAL 14 HA -0.08 0.32 1.09 -0.75 4.13 4.70 2f7iA1 VAL 14 HB -0.11 -0.06 0.05 -0.04 2.12 1.96 2f7iA1 VAL 14 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 2f7iA1 VAL 14 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.60 2f7iA1 LYS 15 H -0.08 0.71 0.40 -0.55 8.42 8.90 2f7iA1 LYS 15 HA -0.10 0.32 1.05 -0.75 4.32 4.84 2f7iA1 LYS 15 HB2 -0.08 -0.04 -0.13 -0.04 1.87 1.58 2f7iA1 LYS 15 HB3 -0.05 -0.07 0.05 -0.04 1.79 1.67 2f7iA1 LYS 15 HG2 -0.04 -0.03 -0.21 -0.04 1.46 1.13 2f7iA1 LYS 15 HG3 -0.06 0.08 -0.09 -0.04 1.46 1.36 2f7iA1 LYS 15 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.50 2f7iA1 LYS 15 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.47 2f7iA1 LYS 15 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.79 2f7iA1 LYS 15 HE3 -0.02 0.14 -0.05 -0.04 2.99 3.02 2f7iA1 VAL 16 H -0.09 0.67 0.36 -0.55 8.24 8.62 2f7iA1 VAL 16 HA -0.09 0.24 1.17 -0.75 4.13 4.70 2f7iA1 VAL 16 HB -0.19 0.07 0.15 -0.04 2.12 2.11 2f7iA1 VAL 16 HG13 -0.24 -0.02 -0.09 -0.04 0.97 0.58 2f7iA1 VAL 16 HG23 -0.13 0.00 -0.24 -0.04 0.95 0.54 2f7iA1 LEU 17 H -0.06 0.67 0.47 -0.55 8.37 8.91 2f7iA1 LEU 17 HA -0.05 0.12 1.07 -0.75 4.35 4.73 2f7iA1 LEU 17 HB2 0.00 -0.05 0.08 -0.04 1.64 1.63 2f7iA1 LEU 17 HB3 0.01 0.05 -0.02 -0.04 1.64 1.64 2f7iA1 LEU 17 HG -0.02 -0.03 -0.23 -0.04 1.64 1.31 2f7iA1 LEU 17 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.78 2f7iA1 LEU 17 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.74 2f7iA1 ASP 18 H 0.01 0.83 0.27 -0.55 8.40 8.96 2f7iA1 ASP 18 HA 0.11 0.15 0.91 -0.75 4.63 5.04 2f7iA1 ASP 18 HB2 0.01 0.05 -0.09 -0.04 2.71 2.65 2f7iA1 ASP 18 HB3 0.08 0.08 0.12 -0.04 2.70 2.94 2f7iA1 ALA 19 H 0.24 0.74 0.33 -0.55 8.40 9.17 2f7iA1 ALA 19 HA 0.10 0.11 0.54 -0.75 4.34 4.34 2f7iA1 ALA 19 HB3 0.13 0.01 -0.02 -0.04 1.41 1.49 2f7iA1 VAL 20 H 0.31 0.03 -0.12 -0.55 8.24 7.90 2f7iA1 VAL 20 HA 0.11 0.18 0.74 -0.75 4.13 4.42 2f7iA1 VAL 20 HB 0.41 -0.04 0.10 -0.04 2.12 2.54 2f7iA1 VAL 20 HG13 0.12 0.03 -0.09 -0.04 0.97 0.98 2f7iA1 VAL 20 HG23 0.06 0.00 0.06 -0.04 0.95 1.03 2f7iA1 ARG 21 H 0.19 -0.04 -0.08 -0.55 8.46 7.97 2f7iA1 ARG 21 HA 0.09 0.21 0.64 -0.75 4.34 4.52 2f7iA1 ARG 21 HB2 0.11 -0.03 -0.00 -0.04 1.90 1.94 2f7iA1 ARG 21 HB3 0.08 0.06 0.01 -0.04 1.80 1.91 2f7iA1 ARG 21 HG2 0.11 0.07 -0.07 -0.04 1.67 1.73 2f7iA1 ARG 21 HG3 0.20 -0.13 -0.07 -0.04 1.67 1.62 2f7iA1 ARG 21 HD2 0.07 0.03 -0.01 -0.04 3.22 3.26 2f7iA1 ARG 21 HD3 0.11 0.01 -0.02 -0.04 3.22 3.27 2f7iA1 GLY 22 H 0.09 0.13 -0.13 -0.55 8.43 7.98 2f7iA1 GLY 22 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2f7iA1 GLY 22 HA3 0.05 0.07 0.46 -0.51 4.01 4.07 2f7iA1 SER 23 H 0.05 0.27 0.18 -0.55 8.46 8.42 2f7iA1 SER 23 HA 0.02 0.19 0.82 -0.75 4.49 4.78 2f7iA1 SER 23 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 2f7iA1 SER 23 HB3 0.04 0.09 -0.35 -0.04 3.93 3.67 2f7iA1 PRO 24 HA -0.03 0.08 0.73 -0.51 4.44 4.71 2f7iA1 PRO 24 HB2 -0.02 -0.02 -0.44 -0.04 2.28 1.76 2f7iA1 PRO 24 HB3 -0.02 0.18 -0.23 -0.04 2.02 1.91 2f7iA1 PRO 24 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2f7iA1 PRO 24 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 2f7iA1 PRO 24 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 2f7iA1 PRO 24 HD3 0.01 0.12 0.14 -0.04 3.65 3.87 2f7iA1 ALA 25 H -0.11 0.69 0.25 -0.55 8.40 8.68 2f7iA1 ALA 25 HA -0.07 0.10 0.71 -0.75 4.34 4.33 2f7iA1 ALA 25 HB3 -0.60 -0.02 -0.17 -0.04 1.41 0.58 2f7iA1 ILE 26 H 0.08 0.20 0.03 -0.55 8.25 8.02 2f7iA1 ILE 26 HA -0.03 0.18 0.38 -0.75 4.18 3.96 2f7iA1 ILE 26 HB 0.04 0.00 0.01 -0.04 1.89 1.90 2f7iA1 ILE 26 HG12 -0.00 0.02 -0.08 -0.04 1.49 1.38 2f7iA1 ILE 26 HG13 0.01 0.02 -0.30 -0.04 1.21 0.90 2f7iA1 ILE 26 HG23 0.00 0.00 -0.23 -0.04 0.93 0.66 2f7iA1 ILE 26 HD13 0.01 -0.00 0.03 -0.04 0.88 0.88 2f7iA1 ASN 27 H -0.02 0.56 0.09 -0.55 8.53 8.61 2f7iA1 ASN 27 HA -0.02 0.08 0.28 -0.75 4.76 4.35 2f7iA1 ASN 27 HB2 0.02 0.03 -0.51 -0.04 2.88 2.39 2f7iA1 ASN 27 HB3 0.01 -0.01 0.18 -0.04 2.79 2.94 2f7iA1 ASN 27 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 2f7iA1 ASN 27 HD22 0.00 -0.03 -0.12 -0.04 7.74 7.55 2f7iA1 VAL 28 H -0.07 0.11 -0.27 -0.55 8.24 7.46 2f7iA1 VAL 28 HA -0.01 0.13 0.64 -0.75 4.13 4.14 2f7iA1 VAL 28 HB -0.16 -0.05 -0.01 -0.04 2.12 1.86 2f7iA1 VAL 28 HG13 -0.16 0.04 -0.23 -0.04 0.97 0.58 2f7iA1 VAL 28 HG23 -0.45 0.02 -0.31 -0.04 0.95 0.17 2f7iA1 ALA 29 H -0.00 0.17 0.18 -0.55 8.40 8.20 2f7iA1 ALA 29 HA -0.07 0.23 0.73 -0.75 4.34 4.48 2f7iA1 ALA 29 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 2f7iA1 VAL 30 H -0.18 0.69 0.40 -0.55 8.24 8.61 2f7iA1 VAL 30 HA -0.02 0.26 1.02 -0.75 4.13 4.64 2f7iA1 VAL 30 HB -0.12 -0.05 -0.01 -0.04 2.12 1.91 2f7iA1 VAL 30 HG13 -0.06 -0.00 -0.26 -0.04 0.97 0.60 2f7iA1 VAL 30 HG23 -0.09 0.02 -0.31 -0.04 0.95 0.53 2f7iA1 HIS 31 H 0.10 0.58 0.33 -0.55 8.41 8.87 2f7iA1 HIS 31 HA -0.18 0.20 1.16 -0.75 4.63 5.05 2f7iA1 HIS 31 HB2 0.02 -0.05 0.13 -0.04 3.26 3.32 2f7iA1 HIS 31 HB3 -0.47 0.05 0.01 -0.04 3.20 2.75 2f7iA1 HIS 31 HD2 -0.08 0.03 -0.00 -0.04 6.97 6.87 2f7iA1 HIS 31 HE1 -0.00 -0.02 -0.09 -0.04 7.75 7.59 2f7iA1 VAL 32 H -0.23 0.93 0.47 -0.55 8.24 8.86 2f7iA1 VAL 32 HA -0.04 0.35 1.18 -0.75 4.13 4.87 2f7iA1 VAL 32 HB 0.15 -0.08 0.11 -0.04 2.12 2.26 2f7iA1 VAL 32 HG13 0.17 0.01 -0.14 -0.04 0.97 0.96 2f7iA1 VAL 32 HG23 -0.00 -0.01 -0.23 -0.04 0.95 0.67 2f7iA1 PHE 33 H 0.13 0.63 0.42 -0.55 8.34 8.96 2f7iA1 PHE 33 HA 0.19 0.21 0.93 -0.75 4.62 5.20 2f7iA1 PHE 33 HB2 -0.21 -0.08 -0.02 -0.04 3.15 2.80 2f7iA1 PHE 33 HB3 0.26 0.01 -0.19 -0.04 3.06 3.10 2f7iA1 PHE 33 HD2 -0.06 0.07 -0.35 -0.04 7.28 6.91 2f7iA1 PHE 33 HE2 -0.05 -0.00 -0.12 -0.04 7.38 7.17 2f7iA1 PHE 33 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 2f7iA1 ARG 34 H 0.34 0.71 0.27 -0.55 8.46 9.22 2f7iA1 ARG 34 HA -0.19 0.25 0.98 -0.75 4.34 4.61 2f7iA1 ARG 34 HB2 -0.37 -0.02 -0.13 -0.04 1.90 1.35 2f7iA1 ARG 34 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 2f7iA1 ARG 34 HG2 -0.31 0.10 -0.17 -0.04 1.67 1.25 2f7iA1 ARG 34 HG3 -1.11 -0.01 -0.04 -0.04 1.67 0.46 2f7iA1 ARG 34 HD2 -0.24 0.01 -0.09 -0.04 3.22 2.86 2f7iA1 ARG 34 HD3 -0.02 -0.05 -0.06 -0.04 3.22 3.04 2f7iA1 LYS 35 H -0.19 0.62 0.29 -0.55 8.42 8.58 2f7iA1 LYS 35 HA -0.52 0.10 0.50 -0.75 4.32 3.64 2f7iA1 LYS 35 HB2 -0.70 0.03 0.10 -0.04 1.87 1.26 2f7iA1 LYS 35 HB3 -0.39 -0.05 0.11 -0.04 1.79 1.42 2f7iA1 LYS 35 HG2 -0.58 0.03 -0.14 -0.04 1.46 0.73 2f7iA1 LYS 35 HG3 -1.56 -0.03 -0.21 -0.04 1.46 -0.38 2f7iA1 LYS 35 HD2 -0.49 -0.06 -0.06 -0.04 1.69 1.04 2f7iA1 LYS 35 HD3 -0.36 0.01 -0.05 -0.04 1.68 1.23 2f7iA1 LYS 35 HE2 -0.53 0.14 -0.07 -0.04 2.99 2.50 2f7iA1 LYS 35 HE3 -0.62 -0.04 -0.10 -0.04 2.99 2.19 2f7iA1 ALA 36 H -0.21 0.73 0.39 -0.55 8.40 8.76 2f7iA1 ALA 36 HA -0.09 0.18 0.61 -0.75 4.34 4.28 2f7iA1 ALA 36 HB3 -0.05 -0.03 0.13 -0.04 1.41 1.41 2f7iA1 ALA 37 H -0.06 0.17 0.18 -0.55 8.40 8.14 2f7iA1 ALA 37 HA -0.08 0.12 0.39 -0.75 4.34 4.01 2f7iA1 ALA 37 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2f7iA1 ASP 38 H -0.07 0.02 -0.25 -0.55 8.40 7.55 2f7iA1 ASP 38 HA -0.07 0.19 0.56 -0.75 4.63 4.56 2f7iA1 ASP 38 HB2 -0.05 0.05 0.13 -0.04 2.71 2.80 2f7iA1 ASP 38 HB3 -0.04 -0.00 0.05 -0.04 2.70 2.66 2f7iA1 ASP 39 H -0.15 0.61 -0.47 -0.55 8.40 7.84 2f7iA1 ASP 39 HA -0.26 0.08 0.23 -0.75 4.63 3.93 2f7iA1 ASP 39 HB2 -0.12 -0.01 -0.46 -0.04 2.71 2.08 2f7iA1 ASP 39 HB3 -0.13 0.09 0.14 -0.04 2.70 2.76 2f7iA1 THR 40 H -0.17 -0.05 -0.25 -0.55 8.28 7.27 2f7iA1 THR 40 HA -0.23 0.22 0.83 -0.75 4.39 4.46 2f7iA1 THR 40 HB -0.03 0.02 0.02 -0.04 4.32 4.29 2f7iA1 THR 40 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.01 2f7iA1 TRP 41 H 0.06 0.17 0.07 -0.55 7.97 7.73 2f7iA1 TRP 41 HA -0.03 0.15 0.55 -0.75 4.62 4.53 2f7iA1 TRP 41 HB2 -0.22 -0.01 0.11 -0.04 3.23 3.08 2f7iA1 TRP 41 HB3 -0.17 0.01 -0.13 -0.04 3.23 2.90 2f7iA1 TRP 41 HD1 -0.14 0.00 -0.02 -0.04 7.22 7.01 2f7iA1 TRP 41 HE1 -0.07 0.01 -0.09 -0.04 10.20 10.02 2f7iA1 TRP 41 HE3 0.00 -0.00 -0.51 -0.04 7.59 7.04 2f7iA1 TRP 41 HZ2 -0.04 0.00 -0.14 -0.04 7.44 7.22 2f7iA1 TRP 41 HZ3 -0.14 0.16 -0.34 -0.04 7.13 6.77 2f7iA1 TRP 41 HH2 -0.08 -0.01 -0.34 -0.04 7.19 6.73 2f7iA1 GLU 42 H 0.21 0.71 0.33 -0.55 8.60 9.30 2f7iA1 GLU 42 HA 0.20 0.13 0.70 -0.75 4.29 4.57 2f7iA1 GLU 42 HB2 0.09 -0.04 0.14 -0.04 2.09 2.24 2f7iA1 GLU 42 HB3 0.15 0.05 0.02 -0.04 1.99 2.18 2f7iA1 GLU 42 HG2 0.08 0.00 0.03 -0.04 2.34 2.41 2f7iA1 GLU 42 HG3 0.11 0.07 0.10 -0.04 2.34 2.58 2f7iA1 PRO 43 HA 0.01 0.06 0.65 -0.51 4.44 4.65 2f7iA1 PRO 43 HB2 0.07 0.02 0.04 -0.04 2.28 2.37 2f7iA1 PRO 43 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 2f7iA1 PRO 43 HG2 0.13 0.02 0.09 -0.04 2.03 2.23 2f7iA1 PRO 43 HG3 0.28 0.03 0.08 -0.04 2.03 2.38 2f7iA1 PRO 43 HD2 0.15 0.06 0.24 -0.04 3.68 4.10 2f7iA1 PRO 43 HD3 0.26 0.22 0.25 -0.04 3.65 4.34 2f7iA1 PHE 44 H -0.02 0.55 0.46 -0.55 8.34 8.78 2f7iA1 PHE 44 HA 0.04 0.16 0.88 -0.75 4.62 4.94 2f7iA1 PHE 44 HB2 0.12 -0.03 -0.22 -0.04 3.15 2.98 2f7iA1 PHE 44 HB3 0.05 -0.02 -0.30 -0.04 3.06 2.76 2f7iA1 PHE 44 HD2 0.10 -0.01 -0.16 -0.04 7.28 7.16 2f7iA1 PHE 44 HE2 0.07 0.05 -0.14 -0.04 7.38 7.32 2f7iA1 PHE 44 HZ 0.25 -0.07 -0.27 -0.04 7.32 7.19 2f7iA1 ALA 45 H -0.03 0.46 0.38 -0.55 8.40 8.67 2f7iA1 ALA 45 HA -0.17 0.10 0.52 -0.75 4.34 4.04 2f7iA1 ALA 45 HB3 -0.15 0.04 0.01 -0.04 1.41 1.27 2f7iA1 SER 46 H -0.14 0.31 0.27 -0.55 8.46 8.35 2f7iA1 SER 46 HA -0.22 0.14 0.47 -0.75 4.49 4.13 2f7iA1 SER 46 HB2 -0.57 0.08 0.29 -0.04 3.95 3.71 2f7iA1 SER 46 HB3 -0.32 -0.03 0.23 -0.04 3.93 3.76 2f7iA1 GLY 47 H -0.24 0.61 0.41 -0.55 8.43 8.66 2f7iA1 GLY 47 HA2 -0.11 0.06 0.39 -0.51 4.01 3.84 2f7iA1 GLY 47 HA3 -0.10 0.08 0.44 -0.51 4.01 3.92 2f7iA1 LYS 48 H -0.07 0.24 0.19 -0.55 8.42 8.22 2f7iA1 LYS 48 HA -0.08 0.36 0.84 -0.75 4.32 4.69 2f7iA1 LYS 48 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.75 2f7iA1 LYS 48 HB3 -0.04 0.05 -0.13 -0.04 1.79 1.63 2f7iA1 LYS 48 HG2 -0.04 0.01 -0.46 -0.04 1.46 0.93 2f7iA1 LYS 48 HG3 -0.06 -0.04 -0.28 -0.04 1.46 1.04 2f7iA1 LYS 48 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 2f7iA1 LYS 48 HD3 -0.01 0.12 -0.10 -0.04 1.68 1.64 2f7iA1 LYS 48 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.80 2f7iA1 LYS 48 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2f7iA1 THR 49 H -0.07 0.40 0.13 -0.55 8.28 8.19 2f7iA1 THR 49 HA -0.07 0.18 0.30 -0.75 4.39 4.05 2f7iA1 THR 49 HB -0.08 -0.10 -0.19 -0.04 4.32 3.91 2f7iA1 THR 49 HG23 -0.11 0.04 -0.14 -0.04 1.22 0.97 2f7iA1 SER 50 H -0.03 0.57 0.31 -0.55 8.46 8.77 2f7iA1 SER 50 HA -0.01 0.17 0.51 -0.75 4.49 4.42 2f7iA1 SER 50 HB2 0.01 -0.06 0.25 -0.04 3.95 4.11 2f7iA1 SER 50 HB3 0.02 0.18 0.23 -0.04 3.93 4.32 2f7iA1 GLU 51 H 0.00 0.19 0.19 -0.55 8.60 8.44 2f7iA1 GLU 51 HA -0.00 0.13 0.43 -0.75 4.29 4.10 2f7iA1 GLU 51 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 2f7iA1 GLU 51 HB3 0.00 0.07 0.11 -0.04 1.99 2.13 2f7iA1 GLU 51 HG2 -0.00 -0.06 0.11 -0.04 2.34 2.35 2f7iA1 GLU 51 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 2f7iA1 SER 52 H 0.01 -0.02 -0.29 -0.55 8.46 7.61 2f7iA1 SER 52 HA 0.00 0.24 0.69 -0.75 4.49 4.67 2f7iA1 SER 52 HB2 0.01 0.06 0.13 -0.04 3.95 4.12 2f7iA1 SER 52 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2f7iA1 GLY 53 H -0.02 0.49 -0.45 -0.55 8.43 7.90 2f7iA1 GLY 53 HA2 -0.07 0.27 0.23 -0.51 4.01 3.93 2f7iA1 GLY 53 HA3 -0.06 0.12 0.58 -0.51 4.01 4.14 2f7iA1 GLU 54 H -0.02 -0.08 -0.18 -0.55 8.60 7.77 2f7iA1 GLU 54 HA -0.13 0.42 1.06 -0.75 4.29 4.88 2f7iA1 GLU 54 HB2 0.08 -0.11 -0.01 -0.04 2.09 2.01 2f7iA1 GLU 54 HB3 -0.33 0.04 -0.02 -0.04 1.99 1.63 2f7iA1 GLU 54 HG2 -0.06 0.05 -0.12 -0.04 2.34 2.17 2f7iA1 GLU 54 HG3 -0.01 0.08 -0.27 -0.04 2.34 2.10 2f7iA1 LEU 55 H -0.28 0.58 0.30 -0.55 8.37 8.43 2f7iA1 LEU 55 HA -0.08 0.14 0.87 -0.75 4.35 4.53 2f7iA1 LEU 55 HB2 -0.10 0.01 -0.28 -0.04 1.64 1.22 2f7iA1 LEU 55 HB3 -0.13 -0.03 0.11 -0.04 1.64 1.54 2f7iA1 LEU 55 HG -0.10 -0.03 -0.29 -0.04 1.64 1.18 2f7iA1 LEU 55 HD13 -0.06 0.06 -0.04 -0.04 0.93 0.85 2f7iA1 LEU 55 HD23 -0.10 -0.01 -0.30 -0.04 0.89 0.44 2f7iA1 HIS 56 H 0.06 0.19 0.13 -0.55 8.41 8.25 2f7iA1 HIS 56 HA -0.05 0.22 0.94 -0.75 4.63 4.99 2f7iA1 HIS 56 HB2 -0.03 0.01 0.00 -0.04 3.26 3.21 2f7iA1 HIS 56 HB3 -0.03 0.02 0.14 -0.04 3.20 3.28 2f7iA1 HIS 56 HD2 -0.03 -0.00 -0.11 -0.04 6.97 6.78 2f7iA1 HIS 56 HE1 -0.02 0.03 -0.07 -0.04 7.75 7.64 2f7iA1 GLY 57 H 0.06 0.19 0.20 -0.55 8.43 8.33 2f7iA1 GLY 57 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 2f7iA1 GLY 57 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 2f7iA1 LEU 58 H -0.05 0.11 -0.12 -0.55 8.37 7.77 2f7iA1 LEU 58 HA -0.08 0.13 0.35 -0.75 4.35 3.99 2f7iA1 LEU 58 HB2 -0.09 0.05 0.00 -0.04 1.64 1.57 2f7iA1 LEU 58 HB3 -0.05 -0.02 -0.15 -0.04 1.64 1.38 2f7iA1 LEU 58 HG -0.08 0.00 -0.31 -0.04 1.64 1.21 2f7iA1 LEU 58 HD13 -0.07 0.01 -0.24 -0.04 0.93 0.58 2f7iA1 LEU 58 HD23 -0.09 0.00 -0.29 -0.04 0.89 0.47 2f7iA1 THR 59 H -0.07 0.12 -0.02 -0.55 8.28 7.76 2f7iA1 THR 59 HA -0.10 0.18 0.62 -0.75 4.39 4.33 2f7iA1 THR 59 HB -0.01 0.11 -0.35 -0.04 4.32 4.02 2f7iA1 THR 59 HG23 -0.22 -0.01 -0.25 -0.04 1.22 0.70 2f7iA1 THR 60 H 0.03 0.14 0.15 -0.55 8.28 8.06 2f7iA1 THR 60 HA 0.03 0.23 0.87 -0.75 4.39 4.77 2f7iA1 THR 60 HB 0.04 -0.05 0.15 -0.04 4.32 4.42 2f7iA1 THR 60 HG23 0.00 0.05 -0.04 -0.04 1.22 1.18 2f7iA1 GLU 61 H 0.07 0.18 0.16 -0.55 8.60 8.47 2f7iA1 GLU 61 HA 0.20 0.18 0.49 -0.75 4.29 4.41 2f7iA1 GLU 61 HB2 0.10 0.08 0.08 -0.04 2.09 2.31 2f7iA1 GLU 61 HB3 0.10 0.03 0.11 -0.04 1.99 2.19 2f7iA1 GLU 61 HG2 0.06 -0.12 0.12 -0.04 2.34 2.35 2f7iA1 GLU 61 HG3 0.06 0.04 -0.07 -0.04 2.34 2.33 2f7iA1 GLU 62 H 0.08 0.00 -0.16 -0.55 8.60 7.97 2f7iA1 GLU 62 HA 0.08 0.13 0.36 -0.75 4.29 4.10 2f7iA1 GLU 62 HB2 0.05 -0.09 0.06 -0.04 2.09 2.07 2f7iA1 GLU 62 HB3 0.06 0.07 -0.10 -0.04 1.99 1.97 2f7iA1 GLU 62 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 2f7iA1 GLU 62 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 2f7iA1 GLU 63 H 0.12 -0.02 -0.24 -0.55 8.60 7.92 2f7iA1 GLU 63 HA 0.15 0.13 0.49 -0.75 4.29 4.30 2f7iA1 GLU 63 HB2 0.11 -0.11 0.09 -0.04 2.09 2.14 2f7iA1 GLU 63 HB3 0.12 0.08 0.08 -0.04 1.99 2.22 2f7iA1 GLU 63 HG2 0.05 -0.12 -0.01 -0.04 2.34 2.22 2f7iA1 GLU 63 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 2f7iA1 PHE 64 H 0.33 0.29 -0.39 -0.55 8.34 8.01 2f7iA1 PHE 64 HA 0.25 0.07 0.47 -0.75 4.62 4.66 2f7iA1 PHE 64 HB2 0.17 -0.06 -0.03 -0.04 3.15 3.18 2f7iA1 PHE 64 HB3 0.08 0.01 0.15 -0.04 3.06 3.26 2f7iA1 PHE 64 HD2 -0.21 0.01 -0.07 -0.04 7.28 6.97 2f7iA1 PHE 64 HE2 -0.86 0.03 -0.10 -0.04 7.38 6.41 2f7iA1 PHE 64 HZ -0.49 -0.05 -0.12 -0.04 7.32 6.61 2f7iA1 VAL 65 H 0.21 0.35 -0.09 -0.55 8.24 8.16 2f7iA1 VAL 65 HA 0.00 0.08 0.42 -0.75 4.13 3.87 2f7iA1 VAL 65 HB 0.02 -0.11 0.14 -0.04 2.12 2.13 2f7iA1 VAL 65 HG13 0.08 0.00 -0.03 -0.04 0.97 0.98 2f7iA1 VAL 65 HG23 0.08 0.08 -0.06 -0.04 0.95 1.02 2f7iA1 GLU 66 H -0.03 0.03 0.12 -0.55 8.60 8.18 2f7iA1 GLU 66 HA -0.07 0.30 0.50 -0.75 4.29 4.27 2f7iA1 GLU 66 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 2f7iA1 GLU 66 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.89 2f7iA1 GLU 66 HG2 -0.02 0.10 -0.10 -0.04 2.34 2.28 2f7iA1 GLU 66 HG3 -0.01 -0.03 -0.05 -0.04 2.34 2.20 2f7iA1 GLY 67 H -0.01 0.40 0.35 -0.55 8.43 8.62 2f7iA1 GLY 67 HA2 -0.12 -0.00 0.25 -0.51 4.01 3.62 2f7iA1 GLY 67 HA3 -0.25 0.18 0.61 -0.51 4.01 4.03 2f7iA1 ILE 68 H -0.25 0.22 0.21 -0.55 8.25 7.87 2f7iA1 ILE 68 HA -0.08 0.21 0.99 -0.75 4.18 4.54 2f7iA1 ILE 68 HB -0.16 -0.04 0.14 -0.04 1.89 1.79 2f7iA1 ILE 68 HG12 -0.02 -0.00 -0.07 -0.04 1.49 1.36 2f7iA1 ILE 68 HG13 -0.09 -0.06 -0.11 -0.04 1.21 0.91 2f7iA1 ILE 68 HG23 0.17 -0.00 -0.23 -0.04 0.93 0.83 2f7iA1 ILE 68 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 2f7iA1 TYR 69 H -0.23 0.75 0.37 -0.55 8.29 8.63 2f7iA1 TYR 69 HA 0.01 0.28 1.04 -0.75 4.56 5.15 2f7iA1 TYR 69 HB2 -1.12 -0.01 0.05 -0.04 3.06 1.94 2f7iA1 TYR 69 HB3 -0.33 0.00 -0.03 -0.04 2.98 2.58 2f7iA1 TYR 69 HD2 -0.45 0.02 -0.18 -0.04 7.15 6.50 2f7iA1 TYR 69 HE2 -1.08 0.05 -0.19 -0.04 6.85 5.59 2f7iA1 LYS 70 H -0.00 0.62 0.29 -0.55 8.42 8.77 2f7iA1 LYS 70 HA -0.14 0.27 0.96 -0.75 4.32 4.65 2f7iA1 LYS 70 HB2 -1.41 0.00 -0.09 -0.04 1.87 0.33 2f7iA1 LYS 70 HB3 -0.81 -0.06 0.07 -0.04 1.79 0.95 2f7iA1 LYS 70 HG2 -0.24 0.00 -0.46 -0.04 1.46 0.72 2f7iA1 LYS 70 HG3 -0.36 -0.01 -0.18 -0.04 1.46 0.87 2f7iA1 LYS 70 HD2 -1.05 -0.01 -0.13 -0.04 1.69 0.46 2f7iA1 LYS 70 HD3 -0.52 -0.02 -0.16 -0.04 1.68 0.94 2f7iA1 LYS 70 HE2 -0.52 -0.00 -0.13 -0.04 2.99 2.30 2f7iA1 LYS 70 HE3 -2.15 0.00 -0.13 -0.04 2.99 0.67 2f7iA1 VAL 71 H 0.07 0.77 0.27 -0.55 8.24 8.80 2f7iA1 VAL 71 HA 0.04 0.19 0.92 -0.75 4.13 4.53 2f7iA1 VAL 71 HB 0.11 -0.02 0.17 -0.04 2.12 2.34 2f7iA1 VAL 71 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.70 2f7iA1 VAL 71 HG23 0.21 0.01 -0.14 -0.04 0.95 0.98 2f7iA1 GLU 72 H 0.03 0.84 0.32 -0.55 8.60 9.24 2f7iA1 GLU 72 HA -0.10 0.18 0.93 -0.75 4.29 4.55 2f7iA1 GLU 72 HB2 -0.13 -0.03 -0.06 -0.04 2.09 1.83 2f7iA1 GLU 72 HB3 0.11 0.09 0.19 -0.04 1.99 2.34 2f7iA1 GLU 72 HG2 -0.09 -0.05 -0.42 -0.04 2.34 1.74 2f7iA1 GLU 72 HG3 -0.54 -0.02 -0.17 -0.04 2.34 1.57 2f7iA1 ILE 73 H -0.07 0.84 0.36 -0.55 8.25 8.83 2f7iA1 ILE 73 HA -0.04 0.23 0.89 -0.75 4.18 4.51 2f7iA1 ILE 73 HB -0.12 -0.07 0.18 -0.04 1.89 1.83 2f7iA1 ILE 73 HG12 -0.07 0.03 -0.19 -0.04 1.49 1.21 2f7iA1 ILE 73 HG13 -0.06 0.01 -0.31 -0.04 1.21 0.81 2f7iA1 ILE 73 HG23 -0.13 -0.00 -0.21 -0.04 0.93 0.54 2f7iA1 ILE 73 HD13 -0.09 -0.00 -0.16 -0.04 0.88 0.59 2f7iA1 ASP 74 H 0.00 0.81 0.22 -0.55 8.40 8.89 2f7iA1 ASP 74 HA 0.08 0.07 0.50 -0.75 4.63 4.53 2f7iA1 ASP 74 HB2 0.06 0.03 0.26 -0.04 2.71 3.03 2f7iA1 ASP 74 HB3 0.07 -0.07 0.16 -0.04 2.70 2.82 2f7iA1 THR 75 H 0.05 0.34 0.32 -0.55 8.28 8.44 2f7iA1 THR 75 HA -0.05 0.07 0.31 -0.75 4.39 3.97 2f7iA1 THR 75 HB 0.27 0.03 -0.09 -0.04 4.32 4.49 2f7iA1 THR 75 HG23 -0.11 0.03 -0.09 -0.04 1.22 1.02 2f7iA1 LYS 76 H 0.13 0.29 -0.10 -0.55 8.42 8.19 2f7iA1 LYS 76 HA 0.27 0.09 0.41 -0.75 4.32 4.34 2f7iA1 LYS 76 HB2 0.08 0.21 0.21 -0.04 1.87 2.33 2f7iA1 LYS 76 HB3 0.08 -0.06 0.15 -0.04 1.79 1.92 2f7iA1 LYS 76 HG2 0.07 -0.06 -0.15 -0.04 1.46 1.28 2f7iA1 LYS 76 HG3 0.08 0.06 0.02 -0.04 1.46 1.58 2f7iA1 LYS 76 HD2 -0.02 0.02 0.00 -0.04 1.69 1.65 2f7iA1 LYS 76 HD3 0.02 -0.06 0.00 -0.04 1.68 1.60 2f7iA1 LYS 76 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 2f7iA1 LYS 76 HE3 -0.01 0.09 -0.05 -0.04 2.99 2.98 2f7iA1 SER 77 H 0.09 0.10 -0.18 -0.55 8.46 7.92 2f7iA1 SER 77 HA 0.06 0.07 0.39 -0.75 4.49 4.25 2f7iA1 SER 77 HB2 0.06 0.07 0.11 -0.04 3.95 4.15 2f7iA1 SER 77 HB3 0.04 0.03 0.07 -0.04 3.93 4.04 2f7iA1 TYR 78 H 0.10 0.24 -0.36 -0.55 8.29 7.73 2f7iA1 TYR 78 HA -0.12 0.09 0.41 -0.75 4.56 4.18 2f7iA1 TYR 78 HB2 -0.22 -0.02 0.06 -0.04 3.06 2.84 2f7iA1 TYR 78 HB3 -0.41 0.14 0.16 -0.04 2.98 2.82 2f7iA1 TYR 78 HD2 -1.07 0.06 -0.15 -0.04 7.15 5.95 2f7iA1 TYR 78 HE2 -0.88 -0.02 -0.08 -0.04 6.85 5.84 2f7iA1 TRP 79 H 0.12 0.54 -0.02 -0.55 7.97 8.06 2f7iA1 TRP 79 HA -0.16 -0.00 0.36 -0.75 4.62 4.07 2f7iA1 TRP 79 HB2 0.06 0.12 0.12 -0.04 3.23 3.49 2f7iA1 TRP 79 HB3 0.04 -0.03 -0.08 -0.04 3.23 3.12 2f7iA1 TRP 79 HD1 0.14 0.03 -0.18 -0.04 7.22 7.18 2f7iA1 TRP 79 HE1 0.17 0.01 -0.21 -0.04 10.20 10.13 2f7iA1 TRP 79 HE3 -0.01 0.04 -0.01 -0.04 7.59 7.57 2f7iA1 TRP 79 HZ2 0.17 -0.07 -0.65 -0.04 7.44 6.85 2f7iA1 TRP 79 HZ3 0.09 0.02 -0.03 -0.04 7.13 7.16 2f7iA1 TRP 79 HH2 0.17 -0.13 -0.01 -0.04 7.19 7.18 2f7iA1 LYS 80 H 0.15 0.58 -0.08 -0.55 8.42 8.52 2f7iA1 LYS 80 HA 0.09 0.17 0.53 -0.75 4.32 4.36 2f7iA1 LYS 80 HB2 0.07 0.03 0.13 -0.04 1.87 2.06 2f7iA1 LYS 80 HB3 0.05 -0.06 -0.02 -0.04 1.79 1.72 2f7iA1 LYS 80 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 2f7iA1 LYS 80 HG3 0.11 0.08 0.09 -0.04 1.46 1.69 2f7iA1 LYS 80 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 2f7iA1 LYS 80 HD3 0.06 -0.05 -0.12 -0.04 1.68 1.53 2f7iA1 LYS 80 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2f7iA1 LYS 80 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2f7iA1 ALA 81 H -0.01 0.55 -0.13 -0.55 8.40 8.27 2f7iA1 ALA 81 HA -0.01 0.00 0.50 -0.75 4.34 4.08 2f7iA1 ALA 81 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 2f7iA1 LEU 82 H -0.08 0.25 -0.53 -0.55 8.37 7.46 2f7iA1 LEU 82 HA -0.04 0.12 0.77 -0.75 4.35 4.44 2f7iA1 LEU 82 HB2 0.03 0.07 0.10 -0.04 1.64 1.79 2f7iA1 LEU 82 HB3 0.01 -0.07 0.16 -0.04 1.64 1.69 2f7iA1 LEU 82 HG -0.49 0.23 0.01 -0.04 1.64 1.34 2f7iA1 LEU 82 HD13 -0.41 -0.05 -0.03 -0.04 0.93 0.40 2f7iA1 LEU 82 HD23 -0.14 0.00 -0.04 -0.04 0.89 0.67 2f7iA1 GLY 83 H 0.03 0.52 -0.43 -0.55 8.43 8.00 2f7iA1 GLY 83 HA2 0.04 0.05 0.34 -0.51 4.01 3.92 2f7iA1 GLY 83 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 2f7iA1 ILE 84 H 0.13 0.52 -0.15 -0.55 8.25 8.20 2f7iA1 ILE 84 HA 0.05 0.09 0.76 -0.75 4.18 4.33 2f7iA1 ILE 84 HB 0.25 0.05 0.02 -0.04 1.89 2.16 2f7iA1 ILE 84 HG12 0.01 -0.02 0.00 -0.04 1.49 1.44 2f7iA1 ILE 84 HG13 0.08 0.11 -0.12 -0.04 1.21 1.24 2f7iA1 ILE 84 HG23 -0.13 -0.05 -0.29 -0.04 0.93 0.42 2f7iA1 ILE 84 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.86 2f7iA1 SER 85 H 0.04 0.13 0.06 -0.55 8.46 8.14 2f7iA1 SER 85 HA 0.06 0.20 0.77 -0.75 4.49 4.76 2f7iA1 SER 85 HB2 0.06 -0.06 0.17 -0.04 3.95 4.08 2f7iA1 SER 85 HB3 0.04 0.05 0.03 -0.04 3.93 4.01 2f7iA1 PRO 86 HA -0.15 0.06 0.44 -0.51 4.44 4.28 2f7iA1 PRO 86 HB2 0.05 -0.02 0.07 -0.04 2.28 2.34 2f7iA1 PRO 86 HB3 -0.25 -0.07 0.03 -0.04 2.02 1.69 2f7iA1 PRO 86 HG2 0.11 0.12 -0.11 -0.04 2.03 2.11 2f7iA1 PRO 86 HG3 0.36 -0.01 0.05 -0.04 2.03 2.39 2f7iA1 PRO 86 HD2 0.06 0.06 0.15 -0.04 3.68 3.92 2f7iA1 PRO 86 HD3 0.16 0.38 0.10 -0.04 3.65 4.24 2f7iA1 PHE 87 H -0.34 0.58 0.33 -0.55 8.34 8.36 2f7iA1 PHE 87 HA -0.56 0.12 0.52 -0.75 4.62 3.95 2f7iA1 PHE 87 HB2 -1.80 -0.02 0.16 -0.04 3.15 1.44 2f7iA1 PHE 87 HB3 -0.83 -0.05 0.21 -0.04 3.06 2.35 2f7iA1 PHE 87 HD2 -0.97 -0.01 -0.04 -0.04 7.28 6.22 2f7iA1 PHE 87 HE2 -0.11 -0.02 -0.01 -0.04 7.38 7.20 2f7iA1 PHE 87 HZ -0.07 -0.02 0.00 -0.04 7.32 7.19 2f7iA1 HIS 88 H 0.05 0.08 0.04 -0.55 8.41 8.04 2f7iA1 HIS 88 HA -0.22 0.11 0.44 -0.75 4.63 4.20 2f7iA1 HIS 88 HB2 0.15 -0.04 -0.08 -0.04 3.26 3.25 2f7iA1 HIS 88 HB3 0.07 0.08 0.06 -0.04 3.20 3.37 2f7iA1 HIS 88 HD2 0.25 0.01 0.01 -0.04 6.97 7.20 2f7iA1 HIS 88 HE1 0.13 0.10 -0.46 -0.04 7.75 7.47 2f7iA1 GLU 89 H -0.15 0.14 0.19 -0.55 8.60 8.23 2f7iA1 GLU 89 HA -0.07 0.15 0.62 -0.75 4.29 4.23 2f7iA1 GLU 89 HB2 -0.52 -0.03 0.14 -0.04 2.09 1.64 2f7iA1 GLU 89 HB3 -0.23 -0.01 0.02 -0.04 1.99 1.73 2f7iA1 GLU 89 HG2 -0.20 0.03 0.07 -0.04 2.34 2.20 2f7iA1 GLU 89 HG3 -0.16 0.00 0.03 -0.04 2.34 2.17 2f7iA1 HIS 90 H -0.20 0.30 0.12 -0.55 8.41 8.08 2f7iA1 HIS 90 HA -0.01 -0.14 0.57 -0.75 4.63 4.29 2f7iA1 HIS 90 HB2 -0.04 0.11 0.01 -0.04 3.26 3.31 2f7iA1 HIS 90 HB3 -0.01 0.08 -0.05 -0.04 3.20 3.18 2f7iA1 HIS 90 HD2 -0.03 0.06 -0.22 -0.04 6.97 6.74 2f7iA1 HIS 90 HE1 -0.04 0.03 -0.10 -0.04 7.75 7.59 2f7iA1 ALA 91 H -0.04 0.58 0.33 -0.55 8.40 8.72 2f7iA1 ALA 91 HA -0.30 0.15 0.86 -0.75 4.34 4.29 2f7iA1 ALA 91 HB3 -0.74 0.02 0.05 -0.04 1.41 0.70 2f7iA1 GLU 92 H 0.07 0.21 0.13 -0.55 8.60 8.46 2f7iA1 GLU 92 HA -0.05 0.30 0.97 -0.75 4.29 4.76 2f7iA1 GLU 92 HB2 0.05 -0.00 0.04 -0.04 2.09 2.14 2f7iA1 GLU 92 HB3 -0.07 0.02 -0.10 -0.04 1.99 1.80 2f7iA1 GLU 92 HG2 -0.24 0.03 -0.14 -0.04 2.34 1.95 2f7iA1 GLU 92 HG3 0.13 -0.11 -0.30 -0.04 2.34 2.01 2f7iA1 VAL 93 H 0.02 0.65 0.26 -0.55 8.24 8.62 2f7iA1 VAL 93 HA 0.10 0.14 0.81 -0.75 4.13 4.43 2f7iA1 VAL 93 HB 0.11 -0.04 0.15 -0.04 2.12 2.30 2f7iA1 VAL 93 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 2f7iA1 VAL 93 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 2f7iA1 VAL 94 H 0.14 0.23 0.10 -0.55 8.24 8.16 2f7iA1 VAL 94 HA 0.09 0.38 1.15 -0.75 4.13 4.99 2f7iA1 VAL 94 HB 0.13 -0.02 0.07 -0.04 2.12 2.26 2f7iA1 VAL 94 HG13 0.24 0.01 -0.18 -0.04 0.97 1.00 2f7iA1 VAL 94 HG23 -0.04 -0.02 -0.18 -0.04 0.95 0.67 2f7iA1 PHE 95 H -0.09 0.65 0.34 -0.55 8.34 8.69 2f7iA1 PHE 95 HA 0.07 0.09 0.80 -0.75 4.62 4.83 2f7iA1 PHE 95 HB2 0.04 0.07 0.00 -0.04 3.15 3.23 2f7iA1 PHE 95 HB3 0.05 0.03 -0.32 -0.04 3.06 2.78 2f7iA1 PHE 95 HD2 -0.06 0.06 -0.43 -0.04 7.28 6.81 2f7iA1 PHE 95 HE2 -0.36 -0.00 -0.17 -0.04 7.38 6.81 2f7iA1 PHE 95 HZ -0.15 0.01 -0.15 -0.04 7.32 6.98 2f7iA1 THR 96 H 0.16 0.14 0.18 -0.55 8.28 8.22 2f7iA1 THR 96 HA -0.01 0.23 1.00 -0.75 4.39 4.86 2f7iA1 THR 96 HB 0.09 -0.03 0.12 -0.04 4.32 4.45 2f7iA1 THR 96 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.07 2f7iA1 ALA 97 H -0.00 0.75 0.39 -0.55 8.40 8.99 2f7iA1 ALA 97 HA 0.05 0.12 0.95 -0.75 4.34 4.70 2f7iA1 ALA 97 HB3 -0.47 0.04 -0.07 -0.04 1.41 0.87 2f7iA1 ASN 98 H 0.22 0.17 0.10 -0.55 8.53 8.48 2f7iA1 ASN 98 HA 0.07 0.27 0.25 -0.75 4.76 4.59 2f7iA1 ASN 98 HB2 -0.14 0.12 -0.28 -0.04 2.88 2.54 2f7iA1 ASN 98 HB3 -0.05 -0.06 -0.06 -0.04 2.79 2.57 2f7iA1 ASN 98 HD21 -1.76 -0.01 -0.18 -0.04 7.03 5.03 2f7iA1 ASN 98 HD22 -0.73 0.25 -0.60 -0.04 7.74 6.62 2f7iA1 ASP 99 H 0.06 0.08 -0.29 -0.55 8.40 7.70 2f7iA1 ASP 99 HA 0.01 0.14 0.41 -0.75 4.63 4.43 2f7iA1 ASP 99 HB2 0.03 -0.01 -0.09 -0.04 2.71 2.59 2f7iA1 ASP 99 HB3 0.03 0.01 -0.07 -0.04 2.70 2.64 2f7iA1 SER 100 H 0.04 0.10 -0.40 -0.55 8.46 7.66 2f7iA1 SER 100 HA 0.02 0.17 0.61 -0.75 4.49 4.53 2f7iA1 SER 100 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 2f7iA1 SER 100 HB3 0.02 0.00 0.14 -0.04 3.93 4.05 2f7iA1 GLY 101 H 0.02 0.25 -0.25 -0.55 8.43 7.90 2f7iA1 GLY 101 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 2f7iA1 GLY 101 HA3 0.02 0.13 0.56 -0.51 4.01 4.21 2f7iA1 PRO 102 HA 0.05 0.04 0.38 -0.51 4.44 4.40 2f7iA1 PRO 102 HB2 0.05 -0.00 -0.01 -0.04 2.28 2.28 2f7iA1 PRO 102 HB3 0.07 0.08 0.11 -0.04 2.02 2.24 2f7iA1 PRO 102 HG2 0.03 0.01 0.10 -0.04 2.03 2.12 2f7iA1 PRO 102 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 2f7iA1 PRO 102 HD2 0.02 0.11 0.20 -0.04 3.68 3.96 2f7iA1 PRO 102 HD3 0.02 0.09 0.21 -0.04 3.65 3.93 2f7iA1 ARG 103 H 0.14 0.18 0.27 -0.55 8.46 8.51 2f7iA1 ARG 103 HA -0.05 0.16 0.82 -0.75 4.34 4.51 2f7iA1 ARG 103 HB2 -0.33 -0.11 0.00 -0.04 1.90 1.42 2f7iA1 ARG 103 HB3 -0.41 0.08 0.09 -0.04 1.80 1.52 2f7iA1 ARG 103 HG2 0.01 0.11 -0.40 -0.04 1.67 1.35 2f7iA1 ARG 103 HG3 -0.05 -0.09 -0.11 -0.04 1.67 1.38 2f7iA1 ARG 103 HD2 -0.10 -0.03 -0.29 -0.04 3.22 2.76 2f7iA1 ARG 103 HD3 -0.05 0.12 0.03 -0.04 3.22 3.28 2f7iA1 ARG 104 H -0.16 0.62 0.36 -0.55 8.46 8.73 2f7iA1 ARG 104 HA 0.09 0.26 1.06 -0.75 4.34 5.00 2f7iA1 ARG 104 HB2 -0.06 -0.12 0.11 -0.04 1.90 1.79 2f7iA1 ARG 104 HB3 0.00 0.16 0.06 -0.04 1.80 1.98 2f7iA1 ARG 104 HG2 0.04 0.02 -0.19 -0.04 1.67 1.50 2f7iA1 ARG 104 HG3 -0.01 -0.06 -0.09 -0.04 1.67 1.47 2f7iA1 ARG 104 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 2f7iA1 ARG 104 HD3 0.02 0.24 -0.13 -0.04 3.22 3.31 2f7iA1 TYR 105 H 0.20 0.78 0.28 -0.55 8.29 9.00 2f7iA1 TYR 105 HA -0.03 0.21 0.99 -0.75 4.56 4.98 2f7iA1 TYR 105 HB2 0.04 0.01 0.17 -0.04 3.06 3.24 2f7iA1 TYR 105 HB3 -0.13 -0.03 -0.10 -0.04 2.98 2.68 2f7iA1 TYR 105 HD2 0.12 0.13 -0.06 -0.04 7.15 7.29 2f7iA1 TYR 105 HE2 0.09 0.02 -0.04 -0.04 6.85 6.88 2f7iA1 THR 106 H -0.01 0.64 0.35 -0.55 8.28 8.71 2f7iA1 THR 106 HA -0.03 0.27 0.96 -0.75 4.39 4.84 2f7iA1 THR 106 HB -0.03 -0.08 0.15 -0.04 4.32 4.33 2f7iA1 THR 106 HG23 -0.04 -0.02 -0.27 -0.04 1.22 0.85 2f7iA1 ILE 107 H -0.05 0.70 0.32 -0.55 8.25 8.67 2f7iA1 ILE 107 HA -0.07 0.22 1.03 -0.75 4.18 4.60 2f7iA1 ILE 107 HB -0.05 -0.04 0.18 -0.04 1.89 1.93 2f7iA1 ILE 107 HG12 -0.09 0.03 -0.12 -0.04 1.49 1.27 2f7iA1 ILE 107 HG13 -0.06 -0.02 -0.08 -0.04 1.21 1.01 2f7iA1 ILE 107 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 2f7iA1 ILE 107 HD13 -0.40 0.02 -0.16 -0.04 0.88 0.30 2f7iA1 ALA 108 H -0.03 0.66 0.34 -0.55 8.40 8.82 2f7iA1 ALA 108 HA -0.04 0.31 1.03 -0.75 4.34 4.89 2f7iA1 ALA 108 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.30 2f7iA1 ALA 109 H -0.04 0.64 0.49 -0.55 8.40 8.94 2f7iA1 ALA 109 HA 0.03 0.31 1.07 -0.75 4.34 5.00 2f7iA1 ALA 109 HB3 -0.04 -0.01 0.02 -0.04 1.41 1.34 2f7iA1 LEU 110 H 0.08 0.61 0.36 -0.55 8.37 8.87 2f7iA1 LEU 110 HA 0.04 0.18 0.94 -0.75 4.35 4.75 2f7iA1 LEU 110 HB2 0.04 0.03 -0.06 -0.04 1.64 1.60 2f7iA1 LEU 110 HB3 0.07 -0.05 0.14 -0.04 1.64 1.75 2f7iA1 LEU 110 HG 0.09 -0.01 -0.28 -0.04 1.64 1.40 2f7iA1 LEU 110 HD13 0.06 0.02 -0.17 -0.04 0.93 0.79 2f7iA1 LEU 110 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 2f7iA1 LEU 111 H 0.11 0.55 0.35 -0.55 8.37 8.83 2f7iA1 LEU 111 HA 0.29 0.20 0.98 -0.75 4.35 5.07 2f7iA1 LEU 111 HB2 0.14 -0.05 0.15 -0.04 1.64 1.84 2f7iA1 LEU 111 HB3 0.48 0.06 -0.02 -0.04 1.64 2.12 2f7iA1 LEU 111 HG -0.09 0.08 -0.09 -0.04 1.64 1.50 2f7iA1 LEU 111 HD13 -0.41 -0.01 -0.11 -0.04 0.93 0.36 2f7iA1 LEU 111 HD23 0.02 0.00 -0.21 -0.04 0.89 0.66 2f7iA1 SER 112 H 0.35 0.80 0.47 -0.55 8.46 9.53 2f7iA1 SER 112 HA 0.25 0.09 0.62 -0.75 4.49 4.69 2f7iA1 SER 112 HB2 0.11 -0.02 0.08 -0.04 3.95 4.08 2f7iA1 SER 112 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 2f7iA1 PRO 113 HA -1.05 0.08 0.45 -0.51 4.44 3.42 2f7iA1 PRO 113 HB2 -0.08 0.04 0.03 -0.04 2.28 2.23 2f7iA1 PRO 113 HB3 -0.41 0.08 -0.02 -0.04 2.02 1.63 2f7iA1 PRO 113 HG2 -0.41 0.09 0.05 -0.04 2.03 1.72 2f7iA1 PRO 113 HG3 -1.43 0.07 0.02 -0.04 2.03 0.65 2f7iA1 PRO 113 HD2 -0.25 0.12 0.19 -0.04 3.68 3.70 2f7iA1 PRO 113 HD3 -0.71 0.10 0.16 -0.04 3.65 3.16 2f7iA1 TYR 114 H 0.11 0.10 -0.20 -0.55 8.29 7.75 2f7iA1 TYR 114 HA 0.06 0.10 0.91 -0.75 4.56 4.88 2f7iA1 TYR 114 HB2 -0.09 -0.01 0.05 -0.04 3.06 2.97 2f7iA1 TYR 114 HB3 -0.16 0.03 0.17 -0.04 2.98 2.98 2f7iA1 TYR 114 HD2 -0.25 -0.09 -0.17 -0.04 7.15 6.60 2f7iA1 TYR 114 HE2 -0.03 0.10 -0.02 -0.04 6.85 6.86 2f7iA1 SER 115 H 0.22 0.42 -0.15 -0.55 8.46 8.40 2f7iA1 SER 115 HA 0.14 0.14 0.74 -0.75 4.49 4.76 2f7iA1 SER 115 HB2 0.07 0.07 -0.32 -0.04 3.95 3.72 2f7iA1 SER 115 HB3 0.09 -0.09 -0.08 -0.04 3.93 3.81 2f7iA1 TYR 116 H -0.32 0.29 0.24 -0.55 8.29 7.96 2f7iA1 TYR 116 HA 0.07 0.22 0.53 -0.75 4.56 4.63 2f7iA1 TYR 116 HB2 0.03 0.06 0.15 -0.04 3.06 3.26 2f7iA1 TYR 116 HB3 0.07 0.01 0.13 -0.04 2.98 3.15 2f7iA1 TYR 116 HD2 -0.19 0.02 -0.29 -0.04 7.15 6.64 2f7iA1 TYR 116 HE2 -0.47 0.03 -0.02 -0.04 6.85 6.35 2f7iA1 SER 117 H 0.18 0.54 0.40 -0.55 8.46 9.03 2f7iA1 SER 117 HA 0.02 0.16 0.89 -0.75 4.49 4.81 2f7iA1 SER 117 HB2 0.06 0.00 0.09 -0.04 3.95 4.06 2f7iA1 SER 117 HB3 0.03 0.00 0.04 -0.04 3.93 3.96 2f7iA1 THR 118 H 0.06 0.28 0.23 -0.55 8.28 8.31 2f7iA1 THR 118 HA 0.05 0.29 0.90 -0.75 4.39 4.88 2f7iA1 THR 118 HB 0.13 -0.04 -0.08 -0.04 4.32 4.29 2f7iA1 THR 118 HG23 0.10 -0.01 -0.03 -0.04 1.22 1.24 2f7iA1 THR 119 H 0.00 0.55 0.34 -0.55 8.28 8.63 2f7iA1 THR 119 HA 0.00 0.16 0.76 -0.75 4.39 4.55 2f7iA1 THR 119 HB 0.01 -0.01 -0.12 -0.04 4.32 4.15 2f7iA1 THR 119 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 2f7iA1 ALA 120 H -0.02 0.23 0.22 -0.55 8.40 8.29 2f7iA1 ALA 120 HA -0.06 0.37 1.08 -0.75 4.34 4.98 2f7iA1 ALA 120 HB3 -0.07 -0.00 0.02 -0.04 1.41 1.31 2f7iA1 VAL 121 H -0.04 0.63 0.31 -0.55 8.24 8.60 2f7iA1 VAL 121 HA -0.03 0.15 0.87 -0.75 4.13 4.36 2f7iA1 VAL 121 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 2f7iA1 VAL 121 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 2f7iA1 VAL 121 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.75 2f7iA1 VAL 122 H -0.06 0.22 0.11 -0.55 8.24 7.96 2f7iA1 VAL 122 HA -0.26 0.37 1.06 -0.75 4.13 4.54 2f7iA1 VAL 122 HB -0.09 -0.02 0.11 -0.04 2.12 2.08 2f7iA1 VAL 122 HG13 -0.40 0.01 -0.11 -0.04 0.97 0.42 2f7iA1 VAL 122 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 2f7iA1 THR 123 H -0.19 0.63 0.36 -0.55 8.28 8.53 2f7iA1 THR 123 HA -0.07 0.19 0.96 -0.75 4.39 4.71 2f7iA1 THR 123 HB -0.04 -0.01 0.08 -0.04 4.32 4.31 2f7iA1 THR 123 HG23 -0.05 0.02 -0.23 -0.04 1.22 0.92 2f7iA1 ASN 124 H -0.04 0.21 0.08 -0.55 8.53 8.23 2f7iA1 ASN 124 HA -0.04 0.27 0.62 -0.75 4.76 4.86 2f7iA1 ASN 124 HB2 -0.03 0.00 -0.04 -0.04 2.88 2.77 2f7iA1 ASN 124 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.81 2f7iA1 ASN 124 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 2f7iA1 ASN 124 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.65