============================================================================= 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 26.923 21.091 26.771 -99.200 -91.000 PHE 24 1.000 21.424 23.252 24.487 -99.200 -91.000 TRP 32 1.040 16.823 24.078 20.055 -99.200 -91.000 TRP6 32 1.020 15.361 22.487 21.010 -99.200 -91.000 PHE 35 1.000 15.650 21.342 32.100 -99.200 -91.000 HIS 47 0.900 22.166 8.307 37.505 -99.200 -91.000 PHE 55 1.000 12.213 16.271 32.194 -99.200 -91.000 TYR 60 0.840 12.507 19.409 28.599 -99.200 -91.000 TYR 69 0.840 33.776 8.564 24.169 -99.200 -91.000 TRP 70 1.040 33.562 8.803 18.821 -99.200 -91.000 TRP6 70 1.020 34.154 6.621 19.542 -99.200 -91.000 PHE 78 1.000 29.662 11.415 8.624 -99.200 -91.000 HIS 79 0.900 27.350 10.585 13.003 -99.200 -91.000 HIS 81 0.900 25.567 18.144 17.685 -99.200 -91.000 PHE 86 1.000 13.348 13.934 25.503 -99.200 -91.000 TYR 96 0.840 10.446 11.489 29.563 -99.200 -91.000 TYR 105 0.840 33.431 7.757 9.608 -99.200 -91.000 TYR 107 0.840 24.082 9.480 16.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f8iA1 CYS 10 HA 0.03 -0.01 0.23 -0.75 4.58 4.07 2f8iA1 CYS 10 HB2 0.10 -0.00 0.05 -0.04 2.97 3.07 2f8iA1 CYS 10 HB3 0.01 -0.00 -0.05 -0.04 2.97 2.89 2f8iA1 PRO 11 HA 0.11 0.09 0.61 -0.51 4.44 4.74 2f8iA1 PRO 11 HB2 0.40 0.10 -0.00 -0.04 2.28 2.74 2f8iA1 PRO 11 HB3 0.21 0.02 0.06 -0.04 2.02 2.27 2f8iA1 PRO 11 HG2 -0.05 0.03 -0.25 -0.04 2.03 1.72 2f8iA1 PRO 11 HG3 0.13 -0.09 -0.39 -0.04 2.03 1.65 2f8iA1 PRO 11 HD2 -0.00 0.15 0.12 -0.04 3.68 3.91 2f8iA1 PRO 11 HD3 0.05 0.05 0.10 -0.04 3.65 3.81 2f8iA1 LEU 12 H -0.08 0.10 -0.27 -0.55 8.37 7.57 2f8iA1 LEU 12 HA -0.02 0.30 0.86 -0.75 4.35 4.73 2f8iA1 LEU 12 HB2 -0.80 0.06 -0.19 -0.04 1.64 0.68 2f8iA1 LEU 12 HB3 -0.35 -0.13 -0.02 -0.04 1.64 1.10 2f8iA1 LEU 12 HG -0.12 -0.01 -0.36 -0.04 1.64 1.11 2f8iA1 LEU 12 HD13 0.02 0.03 -0.07 -0.04 0.93 0.86 2f8iA1 LEU 12 HD23 -0.24 -0.01 -0.19 -0.04 0.89 0.41 2f8iA1 MET 13 H -0.03 0.70 0.35 -0.55 8.47 8.94 2f8iA1 MET 13 HA -0.15 0.25 1.01 -0.75 4.52 4.88 2f8iA1 MET 13 HB2 -0.06 0.03 -0.11 -0.04 2.15 1.97 2f8iA1 MET 13 HB3 -0.08 -0.05 0.04 -0.04 2.03 1.89 2f8iA1 MET 13 HG2 -0.60 0.16 0.05 -0.04 2.63 2.20 2f8iA1 MET 13 HG3 -0.33 -0.04 -0.06 -0.04 2.56 2.09 2f8iA1 MET 13 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 2f8iA1 VAL 14 H -0.19 0.51 0.34 -0.55 8.24 8.35 2f8iA1 VAL 14 HA -0.08 0.32 1.09 -0.75 4.13 4.70 2f8iA1 VAL 14 HB -0.11 -0.06 0.04 -0.04 2.12 1.95 2f8iA1 VAL 14 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.74 2f8iA1 VAL 14 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.59 2f8iA1 LYS 15 H -0.08 0.70 0.40 -0.55 8.42 8.89 2f8iA1 LYS 15 HA -0.09 0.29 0.97 -0.75 4.32 4.74 2f8iA1 LYS 15 HB2 -0.07 -0.02 -0.10 -0.04 1.87 1.63 2f8iA1 LYS 15 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.69 2f8iA1 LYS 15 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.27 2f8iA1 LYS 15 HG3 -0.04 -0.05 -0.20 -0.04 1.46 1.14 2f8iA1 LYS 15 HD2 -0.05 0.13 -0.02 -0.04 1.69 1.70 2f8iA1 LYS 15 HD3 -0.04 -0.08 -0.12 -0.04 1.68 1.41 2f8iA1 LYS 15 HE2 -0.02 -0.08 -0.12 -0.04 2.99 2.73 2f8iA1 LYS 15 HE3 -0.02 0.29 0.09 -0.04 2.99 3.31 2f8iA1 VAL 16 H -0.09 0.62 0.38 -0.55 8.24 8.60 2f8iA1 VAL 16 HA -0.09 0.24 1.19 -0.75 4.13 4.72 2f8iA1 VAL 16 HB -0.18 0.05 0.14 -0.04 2.12 2.09 2f8iA1 VAL 16 HG13 -0.24 -0.02 -0.11 -0.04 0.97 0.56 2f8iA1 VAL 16 HG23 -0.13 -0.01 -0.25 -0.04 0.95 0.53 2f8iA1 LEU 17 H -0.05 0.70 0.48 -0.55 8.37 8.95 2f8iA1 LEU 17 HA -0.05 0.14 1.06 -0.75 4.35 4.74 2f8iA1 LEU 17 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 2f8iA1 LEU 17 HB3 0.01 0.05 -0.05 -0.04 1.64 1.61 2f8iA1 LEU 17 HG -0.02 -0.05 -0.24 -0.04 1.64 1.29 2f8iA1 LEU 17 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2f8iA1 LEU 17 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.72 2f8iA1 ASP 18 H 0.02 0.83 0.26 -0.55 8.40 8.95 2f8iA1 ASP 18 HA 0.12 0.15 0.89 -0.75 4.63 5.04 2f8iA1 ASP 18 HB2 0.02 0.04 -0.09 -0.04 2.71 2.65 2f8iA1 ASP 18 HB3 0.09 0.09 0.12 -0.04 2.70 2.96 2f8iA1 ALA 19 H 0.25 0.77 0.35 -0.55 8.40 9.22 2f8iA1 ALA 19 HA 0.10 0.11 0.49 -0.75 4.34 4.29 2f8iA1 ALA 19 HB3 0.13 0.01 -0.02 -0.04 1.41 1.49 2f8iA1 VAL 20 H 0.31 0.03 -0.12 -0.55 8.24 7.91 2f8iA1 VAL 20 HA 0.11 0.18 0.70 -0.75 4.13 4.37 2f8iA1 VAL 20 HB 0.40 -0.03 0.10 -0.04 2.12 2.55 2f8iA1 VAL 20 HG13 0.12 0.02 -0.08 -0.04 0.97 0.99 2f8iA1 VAL 20 HG23 0.07 -0.00 0.06 -0.04 0.95 1.04 2f8iA1 ARG 21 H 0.18 -0.03 -0.10 -0.55 8.46 7.96 2f8iA1 ARG 21 HA 0.09 0.22 0.64 -0.75 4.34 4.52 2f8iA1 ARG 21 HB2 0.12 -0.03 0.00 -0.04 1.90 1.95 2f8iA1 ARG 21 HB3 0.08 0.06 0.02 -0.04 1.80 1.92 2f8iA1 ARG 21 HG2 0.11 0.07 -0.16 -0.04 1.67 1.66 2f8iA1 ARG 21 HG3 0.20 -0.10 -0.07 -0.04 1.67 1.65 2f8iA1 ARG 21 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 2f8iA1 ARG 21 HD3 0.09 0.03 -0.03 -0.04 3.22 3.27 2f8iA1 GLY 22 H 0.10 0.14 -0.15 -0.55 8.43 7.96 2f8iA1 GLY 22 HA2 0.05 -0.00 0.31 -0.51 4.01 3.86 2f8iA1 GLY 22 HA3 0.05 0.06 0.47 -0.51 4.01 4.08 2f8iA1 SER 23 H 0.06 0.29 0.19 -0.55 8.46 8.45 2f8iA1 SER 23 HA 0.03 0.18 0.81 -0.75 4.49 4.76 2f8iA1 SER 23 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 2f8iA1 SER 23 HB3 0.04 0.09 -0.39 -0.04 3.93 3.63 2f8iA1 PRO 24 HA -0.03 0.09 0.66 -0.51 4.44 4.66 2f8iA1 PRO 24 HB2 -0.02 -0.03 -0.48 -0.04 2.28 1.71 2f8iA1 PRO 24 HB3 -0.01 0.19 -0.28 -0.04 2.02 1.87 2f8iA1 PRO 24 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2f8iA1 PRO 24 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 2f8iA1 PRO 24 HD2 0.02 0.11 0.25 -0.04 3.68 4.01 2f8iA1 PRO 24 HD3 0.01 0.12 0.14 -0.04 3.65 3.87 2f8iA1 ALA 25 H -0.11 0.72 0.28 -0.55 8.40 8.75 2f8iA1 ALA 25 HA -0.05 0.10 0.69 -0.75 4.34 4.32 2f8iA1 ALA 25 HB3 -0.62 -0.02 -0.16 -0.04 1.41 0.57 2f8iA1 ILE 26 H 0.10 0.20 0.00 -0.55 8.25 8.00 2f8iA1 ILE 26 HA -0.02 0.18 0.43 -0.75 4.18 4.01 2f8iA1 ILE 26 HB 0.04 0.01 0.01 -0.04 1.89 1.91 2f8iA1 ILE 26 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.36 2f8iA1 ILE 26 HG13 0.01 0.04 -0.31 -0.04 1.21 0.91 2f8iA1 ILE 26 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 2f8iA1 ILE 26 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 2f8iA1 ASN 27 H -0.02 0.54 0.06 -0.55 8.53 8.57 2f8iA1 ASN 27 HA -0.01 0.08 0.28 -0.75 4.76 4.36 2f8iA1 ASN 27 HB2 0.03 0.19 -0.18 -0.04 2.88 2.88 2f8iA1 ASN 27 HB3 0.01 -0.04 0.15 -0.04 2.79 2.87 2f8iA1 ASN 27 HD21 -0.00 -0.03 -0.07 -0.04 7.03 6.89 2f8iA1 ASN 27 HD22 0.00 0.06 -0.13 -0.04 7.74 7.63 2f8iA1 VAL 28 H -0.06 0.10 -0.30 -0.55 8.24 7.43 2f8iA1 VAL 28 HA -0.01 0.14 0.65 -0.75 4.13 4.16 2f8iA1 VAL 28 HB -0.17 -0.05 -0.02 -0.04 2.12 1.84 2f8iA1 VAL 28 HG13 -0.16 0.03 -0.26 -0.04 0.97 0.53 2f8iA1 VAL 28 HG23 -0.47 0.02 -0.32 -0.04 0.95 0.13 2f8iA1 ALA 29 H 0.00 0.16 0.17 -0.55 8.40 8.18 2f8iA1 ALA 29 HA -0.06 0.22 0.66 -0.75 4.34 4.40 2f8iA1 ALA 29 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 2f8iA1 VAL 30 H -0.16 0.72 0.41 -0.55 8.24 8.65 2f8iA1 VAL 30 HA -0.02 0.26 1.04 -0.75 4.13 4.66 2f8iA1 VAL 30 HB -0.11 -0.04 -0.01 -0.04 2.12 1.92 2f8iA1 VAL 30 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.57 2f8iA1 VAL 30 HG23 -0.09 0.01 -0.33 -0.04 0.95 0.51 2f8iA1 HIS 31 H 0.10 0.59 0.33 -0.55 8.41 8.88 2f8iA1 HIS 31 HA -0.19 0.21 1.17 -0.75 4.63 5.06 2f8iA1 HIS 31 HB2 0.01 -0.05 0.14 -0.04 3.26 3.32 2f8iA1 HIS 31 HB3 -0.48 0.05 -0.01 -0.04 3.20 2.72 2f8iA1 HIS 31 HD2 -0.09 0.02 -0.01 -0.04 6.97 6.85 2f8iA1 HIS 31 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.60 2f8iA1 VAL 32 H -0.24 0.99 0.48 -0.55 8.24 8.92 2f8iA1 VAL 32 HA -0.03 0.34 1.18 -0.75 4.13 4.86 2f8iA1 VAL 32 HB 0.15 -0.09 0.09 -0.04 2.12 2.22 2f8iA1 VAL 32 HG13 0.17 0.01 -0.17 -0.04 0.97 0.95 2f8iA1 VAL 32 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 2f8iA1 PHE 33 H 0.14 0.68 0.42 -0.55 8.34 9.03 2f8iA1 PHE 33 HA 0.20 0.21 0.95 -0.75 4.62 5.23 2f8iA1 PHE 33 HB2 -0.19 -0.09 -0.03 -0.04 3.15 2.80 2f8iA1 PHE 33 HB3 0.27 0.03 -0.20 -0.04 3.06 3.13 2f8iA1 PHE 33 HD2 -0.06 0.08 -0.36 -0.04 7.28 6.90 2f8iA1 PHE 33 HE2 -0.06 -0.00 -0.12 -0.04 7.38 7.16 2f8iA1 PHE 33 HZ -0.13 -0.02 -0.10 -0.04 7.32 7.04 2f8iA1 ARG 34 H 0.34 0.73 0.23 -0.55 8.46 9.20 2f8iA1 ARG 34 HA -0.15 0.25 0.99 -0.75 4.34 4.68 2f8iA1 ARG 34 HB2 -0.39 -0.02 -0.13 -0.04 1.90 1.32 2f8iA1 ARG 34 HB3 0.01 -0.01 0.01 -0.04 1.80 1.78 2f8iA1 ARG 34 HG2 -0.31 0.12 -0.16 -0.04 1.67 1.27 2f8iA1 ARG 34 HG3 -1.11 -0.02 -0.04 -0.04 1.67 0.45 2f8iA1 ARG 34 HD2 -0.26 0.00 -0.08 -0.04 3.22 2.85 2f8iA1 ARG 34 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.03 2f8iA1 LYS 35 H -0.16 0.63 0.29 -0.55 8.42 8.63 2f8iA1 LYS 35 HA -0.46 0.13 0.58 -0.75 4.32 3.82 2f8iA1 LYS 35 HB2 -0.73 0.00 0.09 -0.04 1.87 1.19 2f8iA1 LYS 35 HB3 -0.35 -0.10 0.19 -0.04 1.79 1.49 2f8iA1 LYS 35 HG2 -0.47 0.10 -0.07 -0.04 1.46 0.98 2f8iA1 LYS 35 HG3 -1.03 -0.02 -0.12 -0.04 1.46 0.25 2f8iA1 LYS 35 HD2 -0.36 0.00 -0.05 -0.04 1.69 1.25 2f8iA1 LYS 35 HD3 -0.33 -0.07 -0.02 -0.04 1.68 1.22 2f8iA1 LYS 35 HE2 -0.21 -0.07 -0.08 -0.04 2.99 2.59 2f8iA1 LYS 35 HE3 -0.23 0.15 -0.07 -0.04 2.99 2.80 2f8iA1 ALA 36 H -0.20 0.66 0.37 -0.55 8.40 8.69 2f8iA1 ALA 36 HA -0.09 0.19 0.68 -0.75 4.34 4.38 2f8iA1 ALA 36 HB3 -0.05 -0.04 0.14 -0.04 1.41 1.42 2f8iA1 ALA 37 H -0.06 0.17 0.18 -0.55 8.40 8.15 2f8iA1 ALA 37 HA -0.08 0.14 0.43 -0.75 4.34 4.07 2f8iA1 ALA 37 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 2f8iA1 ASP 38 H -0.07 0.03 -0.17 -0.55 8.40 7.65 2f8iA1 ASP 38 HA -0.06 0.19 0.56 -0.75 4.63 4.56 2f8iA1 ASP 38 HB2 -0.05 0.05 0.13 -0.04 2.71 2.81 2f8iA1 ASP 38 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68 2f8iA1 ASP 39 H -0.14 0.47 -0.72 -0.55 8.40 7.46 2f8iA1 ASP 39 HA -0.27 0.12 0.23 -0.75 4.63 3.95 2f8iA1 ASP 39 HB2 -0.13 0.00 -0.45 -0.04 2.71 2.09 2f8iA1 ASP 39 HB3 -0.15 0.02 0.14 -0.04 2.70 2.66 2f8iA1 THR 40 H -0.15 -0.06 -0.26 -0.55 8.28 7.26 2f8iA1 THR 40 HA -0.16 0.19 0.76 -0.75 4.39 4.42 2f8iA1 THR 40 HB -0.04 -0.08 -0.07 -0.04 4.32 4.09 2f8iA1 THR 40 HG23 0.02 0.03 -0.08 -0.04 1.22 1.16 2f8iA1 TRP 41 H 0.03 0.17 0.05 -0.55 7.97 7.68 2f8iA1 TRP 41 HA -0.02 0.15 0.66 -0.75 4.62 4.65 2f8iA1 TRP 41 HB2 -0.22 -0.01 0.13 -0.04 3.23 3.09 2f8iA1 TRP 41 HB3 -0.21 0.02 -0.10 -0.04 3.23 2.89 2f8iA1 TRP 41 HD1 -0.15 0.00 -0.03 -0.04 7.22 7.01 2f8iA1 TRP 41 HE1 -0.07 0.01 -0.08 -0.04 10.20 10.01 2f8iA1 TRP 41 HE3 0.01 0.01 -0.46 -0.04 7.59 7.12 2f8iA1 TRP 41 HZ2 -0.04 -0.00 -0.14 -0.04 7.44 7.22 2f8iA1 TRP 41 HZ3 -0.13 0.15 -0.33 -0.04 7.13 6.78 2f8iA1 TRP 41 HH2 -0.07 -0.01 -0.32 -0.04 7.19 6.75 2f8iA1 GLU 42 H 0.21 0.60 0.19 -0.55 8.60 9.05 2f8iA1 GLU 42 HA 0.21 0.11 0.66 -0.75 4.29 4.51 2f8iA1 GLU 42 HB2 0.15 0.08 0.12 -0.04 2.09 2.40 2f8iA1 GLU 42 HB3 0.14 0.11 0.02 -0.04 1.99 2.23 2f8iA1 GLU 42 HG2 0.07 -0.03 -0.06 -0.04 2.34 2.27 2f8iA1 GLU 42 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2f8iA1 PRO 43 HA -0.02 0.06 0.54 -0.51 4.44 4.51 2f8iA1 PRO 43 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2f8iA1 PRO 43 HB3 0.09 0.00 0.10 -0.04 2.02 2.17 2f8iA1 PRO 43 HG2 0.09 0.03 0.10 -0.04 2.03 2.22 2f8iA1 PRO 43 HG3 0.13 0.02 0.09 -0.04 2.03 2.24 2f8iA1 PRO 43 HD2 0.15 0.05 0.25 -0.04 3.68 4.09 2f8iA1 PRO 43 HD3 0.24 0.18 0.24 -0.04 3.65 4.26 2f8iA1 PHE 44 H -0.05 0.54 0.48 -0.55 8.34 8.76 2f8iA1 PHE 44 HA 0.04 0.17 0.94 -0.75 4.62 5.01 2f8iA1 PHE 44 HB2 0.13 -0.02 -0.22 -0.04 3.15 2.99 2f8iA1 PHE 44 HB3 0.06 -0.01 -0.30 -0.04 3.06 2.76 2f8iA1 PHE 44 HD2 0.10 -0.01 -0.16 -0.04 7.28 7.16 2f8iA1 PHE 44 HE2 0.03 0.05 -0.13 -0.04 7.38 7.29 2f8iA1 PHE 44 HZ 0.20 -0.09 -0.30 -0.04 7.32 7.09 2f8iA1 ALA 45 H -0.06 0.46 0.41 -0.55 8.40 8.66 2f8iA1 ALA 45 HA -0.19 0.10 0.44 -0.75 4.34 3.93 2f8iA1 ALA 45 HB3 -0.20 0.05 0.03 -0.04 1.41 1.25 2f8iA1 SER 46 H -0.16 0.36 0.29 -0.55 8.46 8.41 2f8iA1 SER 46 HA -0.24 0.19 0.71 -0.75 4.49 4.39 2f8iA1 SER 46 HB2 -0.66 0.07 0.27 -0.04 3.95 3.60 2f8iA1 SER 46 HB3 -0.34 -0.02 0.06 -0.04 3.93 3.58 2f8iA1 GLY 47 H -0.25 0.60 0.43 -0.55 8.43 8.67 2f8iA1 GLY 47 HA2 -0.12 0.06 0.41 -0.51 4.01 3.86 2f8iA1 GLY 47 HA3 -0.11 0.08 0.42 -0.51 4.01 3.90 2f8iA1 LYS 48 H -0.07 0.24 0.19 -0.55 8.42 8.23 2f8iA1 LYS 48 HA -0.07 0.37 0.87 -0.75 4.32 4.73 2f8iA1 LYS 48 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.77 2f8iA1 LYS 48 HB3 -0.04 0.04 -0.11 -0.04 1.79 1.65 2f8iA1 LYS 48 HG2 -0.04 0.02 -0.32 -0.04 1.46 1.07 2f8iA1 LYS 48 HG3 -0.06 -0.07 -0.33 -0.04 1.46 0.97 2f8iA1 LYS 48 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 2f8iA1 LYS 48 HD3 -0.01 0.13 -0.14 -0.04 1.68 1.62 2f8iA1 LYS 48 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.80 2f8iA1 LYS 48 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2f8iA1 THR 49 H -0.07 0.43 0.12 -0.55 8.28 8.22 2f8iA1 THR 49 HA -0.06 0.18 0.38 -0.75 4.39 4.14 2f8iA1 THR 49 HB -0.07 -0.13 -0.21 -0.04 4.32 3.87 2f8iA1 THR 49 HG23 -0.11 0.04 -0.16 -0.04 1.22 0.95 2f8iA1 SER 50 H -0.02 0.54 0.29 -0.55 8.46 8.72 2f8iA1 SER 50 HA -0.01 0.18 0.55 -0.75 4.49 4.45 2f8iA1 SER 50 HB2 0.01 -0.05 0.25 -0.04 3.95 4.12 2f8iA1 SER 50 HB3 0.02 0.19 0.24 -0.04 3.93 4.34 2f8iA1 GLU 51 H -0.00 0.20 0.19 -0.55 8.60 8.44 2f8iA1 GLU 51 HA -0.00 0.13 0.44 -0.75 4.29 4.11 2f8iA1 GLU 51 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 2f8iA1 GLU 51 HB3 0.00 0.07 0.13 -0.04 1.99 2.15 2f8iA1 GLU 51 HG2 -0.00 -0.07 0.10 -0.04 2.34 2.32 2f8iA1 GLU 51 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 2f8iA1 SER 52 H 0.01 -0.01 -0.27 -0.55 8.46 7.63 2f8iA1 SER 52 HA 0.00 0.29 0.89 -0.75 4.49 4.92 2f8iA1 SER 52 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 2f8iA1 SER 52 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 2f8iA1 GLY 53 H -0.02 0.55 -0.43 -0.55 8.43 7.99 2f8iA1 GLY 53 HA2 -0.06 0.27 0.24 -0.51 4.01 3.95 2f8iA1 GLY 53 HA3 -0.05 0.10 0.59 -0.51 4.01 4.13 2f8iA1 GLU 54 H -0.02 -0.08 -0.17 -0.55 8.60 7.79 2f8iA1 GLU 54 HA -0.11 0.40 1.03 -0.75 4.29 4.86 2f8iA1 GLU 54 HB2 0.08 -0.12 0.00 -0.04 2.09 2.01 2f8iA1 GLU 54 HB3 -0.18 0.03 -0.07 -0.04 1.99 1.73 2f8iA1 GLU 54 HG2 -0.07 0.05 -0.07 -0.04 2.34 2.22 2f8iA1 GLU 54 HG3 -0.01 0.08 -0.26 -0.04 2.34 2.11 2f8iA1 LEU 55 H -0.24 0.69 0.33 -0.55 8.37 8.61 2f8iA1 LEU 55 HA -0.07 0.14 0.88 -0.75 4.35 4.54 2f8iA1 LEU 55 HB2 -0.10 0.00 -0.28 -0.04 1.64 1.22 2f8iA1 LEU 55 HB3 -0.13 -0.04 0.09 -0.04 1.64 1.53 2f8iA1 LEU 55 HG -0.10 -0.02 -0.30 -0.04 1.64 1.18 2f8iA1 LEU 55 HD13 -0.07 0.06 -0.04 -0.04 0.93 0.84 2f8iA1 LEU 55 HD23 -0.10 -0.01 -0.31 -0.04 0.89 0.43 2f8iA1 HIS 56 H 0.05 0.19 0.13 -0.55 8.41 8.23 2f8iA1 HIS 56 HA -0.05 0.21 0.91 -0.75 4.63 4.95 2f8iA1 HIS 56 HB2 -0.03 0.01 0.02 -0.04 3.26 3.22 2f8iA1 HIS 56 HB3 -0.03 0.00 0.14 -0.04 3.20 3.26 2f8iA1 HIS 56 HD2 -0.03 -0.01 -0.14 -0.04 6.97 6.75 2f8iA1 HIS 56 HE1 -0.02 0.03 -0.07 -0.04 7.75 7.65 2f8iA1 GLY 57 H 0.06 0.18 0.20 -0.55 8.43 8.32 2f8iA1 GLY 57 HA2 -0.00 0.05 0.35 -0.51 4.01 3.89 2f8iA1 GLY 57 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 2f8iA1 LEU 58 H -0.05 0.10 -0.16 -0.55 8.37 7.71 2f8iA1 LEU 58 HA -0.09 0.15 0.44 -0.75 4.35 4.09 2f8iA1 LEU 58 HB2 -0.10 0.04 -0.02 -0.04 1.64 1.53 2f8iA1 LEU 58 HB3 -0.07 -0.02 -0.16 -0.04 1.64 1.35 2f8iA1 LEU 58 HG -0.08 0.02 -0.32 -0.04 1.64 1.22 2f8iA1 LEU 58 HD13 -0.08 0.01 -0.26 -0.04 0.93 0.55 2f8iA1 LEU 58 HD23 -0.10 0.01 -0.29 -0.04 0.89 0.46 2f8iA1 THR 59 H -0.07 0.10 -0.00 -0.55 8.28 7.76 2f8iA1 THR 59 HA -0.11 0.20 0.62 -0.75 4.39 4.35 2f8iA1 THR 59 HB -0.03 0.13 -0.32 -0.04 4.32 4.05 2f8iA1 THR 59 HG23 -0.25 -0.01 -0.24 -0.04 1.22 0.68 2f8iA1 THR 60 H 0.06 0.18 0.15 -0.55 8.28 8.11 2f8iA1 THR 60 HA 0.04 0.24 0.91 -0.75 4.39 4.82 2f8iA1 THR 60 HB 0.04 -0.03 0.13 -0.04 4.32 4.42 2f8iA1 THR 60 HG23 0.00 0.05 -0.10 -0.04 1.22 1.13 2f8iA1 GLU 61 H 0.08 0.19 0.16 -0.55 8.60 8.48 2f8iA1 GLU 61 HA 0.19 0.16 0.45 -0.75 4.29 4.34 2f8iA1 GLU 61 HB2 0.08 0.07 -0.02 -0.04 2.09 2.19 2f8iA1 GLU 61 HB3 0.10 0.07 0.11 -0.04 1.99 2.22 2f8iA1 GLU 61 HG2 0.05 0.07 0.05 -0.04 2.34 2.47 2f8iA1 GLU 61 HG3 0.06 -0.05 0.18 -0.04 2.34 2.49 2f8iA1 GLU 62 H 0.08 0.01 -0.16 -0.55 8.60 7.99 2f8iA1 GLU 62 HA 0.08 0.13 0.36 -0.75 4.29 4.10 2f8iA1 GLU 62 HB2 0.05 -0.08 0.08 -0.04 2.09 2.10 2f8iA1 GLU 62 HB3 0.06 0.06 -0.09 -0.04 1.99 1.98 2f8iA1 GLU 62 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 2f8iA1 GLU 62 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 2f8iA1 GLU 63 H 0.13 -0.03 -0.24 -0.55 8.60 7.91 2f8iA1 GLU 63 HA 0.16 0.13 0.46 -0.75 4.29 4.29 2f8iA1 GLU 63 HB2 0.10 -0.17 0.12 -0.04 2.09 2.11 2f8iA1 GLU 63 HB3 0.14 0.08 0.08 -0.04 1.99 2.25 2f8iA1 GLU 63 HG2 0.07 0.05 -0.02 -0.04 2.34 2.40 2f8iA1 GLU 63 HG3 0.05 -0.11 -0.01 -0.04 2.34 2.23 2f8iA1 PHE 64 H 0.33 0.34 -0.37 -0.55 8.34 8.09 2f8iA1 PHE 64 HA 0.20 0.07 0.44 -0.75 4.62 4.57 2f8iA1 PHE 64 HB2 0.16 -0.10 -0.03 -0.04 3.15 3.15 2f8iA1 PHE 64 HB3 0.08 0.03 0.14 -0.04 3.06 3.27 2f8iA1 PHE 64 HD2 -0.27 0.01 -0.07 -0.04 7.28 6.91 2f8iA1 PHE 64 HE2 -0.89 0.04 -0.09 -0.04 7.38 6.40 2f8iA1 PHE 64 HZ -0.51 -0.05 -0.11 -0.04 7.32 6.61 2f8iA1 VAL 65 H 0.21 0.30 0.01 -0.55 8.24 8.21 2f8iA1 VAL 65 HA 0.00 0.08 0.36 -0.75 4.13 3.82 2f8iA1 VAL 65 HB 0.02 -0.11 0.14 -0.04 2.12 2.13 2f8iA1 VAL 65 HG13 0.08 0.00 -0.03 -0.04 0.97 0.98 2f8iA1 VAL 65 HG23 0.09 0.08 -0.04 -0.04 0.95 1.03 2f8iA1 GLU 66 H -0.03 0.03 0.12 -0.55 8.60 8.18 2f8iA1 GLU 66 HA -0.07 0.27 0.44 -0.75 4.29 4.18 2f8iA1 GLU 66 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.03 2f8iA1 GLU 66 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.84 2f8iA1 GLU 66 HG2 -0.02 0.29 -0.11 -0.04 2.34 2.46 2f8iA1 GLU 66 HG3 -0.02 -0.07 0.10 -0.04 2.34 2.31 2f8iA1 GLY 67 H -0.03 0.42 0.36 -0.55 8.43 8.63 2f8iA1 GLY 67 HA2 -0.15 -0.01 0.24 -0.51 4.01 3.59 2f8iA1 GLY 67 HA3 -0.31 0.17 0.60 -0.51 4.01 3.96 2f8iA1 ILE 68 H -0.27 0.21 0.21 -0.55 8.25 7.85 2f8iA1 ILE 68 HA -0.10 0.19 0.93 -0.75 4.18 4.45 2f8iA1 ILE 68 HB -0.16 -0.03 0.13 -0.04 1.89 1.78 2f8iA1 ILE 68 HG12 -0.03 -0.01 -0.06 -0.04 1.49 1.35 2f8iA1 ILE 68 HG13 -0.10 -0.06 -0.10 -0.04 1.21 0.92 2f8iA1 ILE 68 HG23 0.14 -0.00 -0.23 -0.04 0.93 0.80 2f8iA1 ILE 68 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 2f8iA1 TYR 69 H -0.24 0.79 0.37 -0.55 8.29 8.65 2f8iA1 TYR 69 HA -0.01 0.30 1.03 -0.75 4.56 5.13 2f8iA1 TYR 69 HB2 -1.16 0.00 0.05 -0.04 3.06 1.91 2f8iA1 TYR 69 HB3 -0.37 -0.01 -0.04 -0.04 2.98 2.52 2f8iA1 TYR 69 HD2 -0.42 0.02 -0.17 -0.04 7.15 6.54 2f8iA1 TYR 69 HE2 -1.09 0.07 -0.18 -0.04 6.85 5.60 2f8iA1 LYS 70 H 0.02 0.66 0.31 -0.55 8.42 8.85 2f8iA1 LYS 70 HA -0.13 0.25 0.94 -0.75 4.32 4.63 2f8iA1 LYS 70 HB2 -1.36 0.01 -0.10 -0.04 1.87 0.37 2f8iA1 LYS 70 HB3 -0.78 -0.06 0.09 -0.04 1.79 1.01 2f8iA1 LYS 70 HG2 -0.24 -0.01 -0.43 -0.04 1.46 0.74 2f8iA1 LYS 70 HG3 -0.38 -0.02 -0.18 -0.04 1.46 0.84 2f8iA1 LYS 70 HD2 -1.51 -0.01 -0.11 -0.04 1.69 0.01 2f8iA1 LYS 70 HD3 -0.68 -0.01 -0.14 -0.04 1.68 0.81 2f8iA1 LYS 70 HE2 -0.48 -0.01 -0.12 -0.04 2.99 2.33 2f8iA1 LYS 70 HE3 -1.71 0.01 -0.12 -0.04 2.99 1.13 2f8iA1 VAL 71 H 0.08 0.81 0.28 -0.55 8.24 8.87 2f8iA1 VAL 71 HA 0.04 0.17 0.89 -0.75 4.13 4.48 2f8iA1 VAL 71 HB 0.12 -0.02 0.18 -0.04 2.12 2.36 2f8iA1 VAL 71 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.70 2f8iA1 VAL 71 HG23 0.22 0.00 -0.14 -0.04 0.95 0.99 2f8iA1 GLU 72 H 0.03 0.87 0.31 -0.55 8.60 9.26 2f8iA1 GLU 72 HA -0.09 0.17 0.95 -0.75 4.29 4.57 2f8iA1 GLU 72 HB2 -0.11 -0.03 -0.06 -0.04 2.09 1.85 2f8iA1 GLU 72 HB3 0.11 0.08 0.19 -0.04 1.99 2.33 2f8iA1 GLU 72 HG2 -0.16 -0.03 -0.41 -0.04 2.34 1.70 2f8iA1 GLU 72 HG3 -0.64 -0.02 -0.15 -0.04 2.34 1.48 2f8iA1 ILE 73 H -0.07 0.85 0.36 -0.55 8.25 8.84 2f8iA1 ILE 73 HA -0.04 0.23 0.85 -0.75 4.18 4.46 2f8iA1 ILE 73 HB -0.12 -0.08 0.17 -0.04 1.89 1.81 2f8iA1 ILE 73 HG12 -0.07 0.03 -0.21 -0.04 1.49 1.20 2f8iA1 ILE 73 HG13 -0.06 0.00 -0.30 -0.04 1.21 0.82 2f8iA1 ILE 73 HG23 -0.13 -0.00 -0.20 -0.04 0.93 0.56 2f8iA1 ILE 73 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.60 2f8iA1 ASP 74 H 0.00 0.84 0.24 -0.55 8.40 8.94 2f8iA1 ASP 74 HA 0.08 0.08 0.59 -0.75 4.63 4.63 2f8iA1 ASP 74 HB2 0.06 0.04 0.26 -0.04 2.71 3.02 2f8iA1 ASP 74 HB3 0.07 -0.08 0.17 -0.04 2.70 2.83 2f8iA1 THR 75 H 0.03 0.44 0.22 -0.55 8.28 8.43 2f8iA1 THR 75 HA -0.05 0.06 0.36 -0.75 4.39 4.01 2f8iA1 THR 75 HB 0.28 0.03 -0.07 -0.04 4.32 4.52 2f8iA1 THR 75 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.03 2f8iA1 LYS 76 H 0.13 0.29 -0.16 -0.55 8.42 8.13 2f8iA1 LYS 76 HA 0.27 0.09 0.35 -0.75 4.32 4.28 2f8iA1 LYS 76 HB2 0.08 0.20 0.19 -0.04 1.87 2.31 2f8iA1 LYS 76 HB3 0.08 -0.05 0.16 -0.04 1.79 1.94 2f8iA1 LYS 76 HG2 0.08 -0.06 -0.14 -0.04 1.46 1.29 2f8iA1 LYS 76 HG3 0.08 0.06 0.02 -0.04 1.46 1.58 2f8iA1 LYS 76 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 2f8iA1 LYS 76 HD3 0.02 -0.05 0.00 -0.04 1.68 1.60 2f8iA1 LYS 76 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2f8iA1 LYS 76 HE3 0.00 0.07 -0.04 -0.04 2.99 2.98 2f8iA1 SER 77 H 0.09 0.09 -0.15 -0.55 8.46 7.95 2f8iA1 SER 77 HA 0.06 0.06 0.37 -0.75 4.49 4.22 2f8iA1 SER 77 HB2 0.06 0.07 0.14 -0.04 3.95 4.18 2f8iA1 SER 77 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 2f8iA1 TYR 78 H 0.10 0.31 -0.35 -0.55 8.29 7.81 2f8iA1 TYR 78 HA -0.12 0.08 0.40 -0.75 4.56 4.17 2f8iA1 TYR 78 HB2 -0.22 -0.04 0.05 -0.04 3.06 2.80 2f8iA1 TYR 78 HB3 -0.41 0.12 0.16 -0.04 2.98 2.81 2f8iA1 TYR 78 HD2 -1.08 0.06 -0.16 -0.04 7.15 5.93 2f8iA1 TYR 78 HE2 -0.91 -0.02 -0.08 -0.04 6.85 5.80 2f8iA1 TRP 79 H 0.09 0.56 0.04 -0.55 7.97 8.10 2f8iA1 TRP 79 HA -0.14 -0.01 0.41 -0.75 4.62 4.12 2f8iA1 TRP 79 HB2 0.07 0.11 0.14 -0.04 3.23 3.50 2f8iA1 TRP 79 HB3 0.04 -0.03 -0.06 -0.04 3.23 3.14 2f8iA1 TRP 79 HD1 0.14 0.02 -0.17 -0.04 7.22 7.17 2f8iA1 TRP 79 HE1 0.17 -0.00 -0.19 -0.04 10.20 10.14 2f8iA1 TRP 79 HE3 -0.01 0.06 -0.02 -0.04 7.59 7.57 2f8iA1 TRP 79 HZ2 0.17 -0.07 -0.66 -0.04 7.44 6.84 2f8iA1 TRP 79 HZ3 0.09 0.02 -0.03 -0.04 7.13 7.16 2f8iA1 TRP 79 HH2 0.17 -0.14 0.00 -0.04 7.19 7.19 2f8iA1 LYS 80 H 0.16 0.70 -0.07 -0.55 8.42 8.66 2f8iA1 LYS 80 HA 0.09 0.18 0.45 -0.75 4.32 4.30 2f8iA1 LYS 80 HB2 0.07 0.02 0.10 -0.04 1.87 2.02 2f8iA1 LYS 80 HB3 0.05 -0.07 -0.02 -0.04 1.79 1.70 2f8iA1 LYS 80 HG2 0.06 -0.01 0.00 -0.04 1.46 1.47 2f8iA1 LYS 80 HG3 0.11 0.07 0.08 -0.04 1.46 1.68 2f8iA1 LYS 80 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 2f8iA1 LYS 80 HD3 0.06 -0.07 -0.15 -0.04 1.68 1.47 2f8iA1 LYS 80 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2f8iA1 LYS 80 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2f8iA1 ALA 81 H -0.01 0.61 -0.11 -0.55 8.40 8.34 2f8iA1 ALA 81 HA -0.01 -0.00 0.53 -0.75 4.34 4.10 2f8iA1 ALA 81 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 2f8iA1 LEU 82 H -0.06 0.29 -0.59 -0.55 8.37 7.45 2f8iA1 LEU 82 HA -0.05 0.10 0.76 -0.75 4.35 4.41 2f8iA1 LEU 82 HB2 -0.05 0.09 0.15 -0.04 1.64 1.79 2f8iA1 LEU 82 HB3 -0.01 -0.09 0.17 -0.04 1.64 1.67 2f8iA1 LEU 82 HG -0.43 0.11 -0.07 -0.04 1.64 1.21 2f8iA1 LEU 82 HD13 -0.62 -0.04 -0.05 -0.04 0.93 0.17 2f8iA1 LEU 82 HD23 -0.11 -0.00 0.00 -0.04 0.89 0.73 2f8iA1 GLY 83 H 0.02 0.44 -0.41 -0.55 8.43 7.94 2f8iA1 GLY 83 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 2f8iA1 GLY 83 HA3 0.03 0.00 0.29 -0.51 4.01 3.82 2f8iA1 ILE 84 H 0.11 0.46 -0.12 -0.55 8.25 8.15 2f8iA1 ILE 84 HA 0.05 0.22 0.93 -0.75 4.18 4.62 2f8iA1 ILE 84 HB 0.03 -0.09 0.06 -0.04 1.89 1.86 2f8iA1 ILE 84 HG12 0.21 0.04 -0.09 -0.04 1.49 1.61 2f8iA1 ILE 84 HG13 0.18 -0.01 -0.35 -0.04 1.21 0.99 2f8iA1 ILE 84 HG23 0.06 0.04 -0.17 -0.04 0.93 0.82 2f8iA1 ILE 84 HD13 -0.19 -0.02 -0.16 -0.04 0.88 0.47 2f8iA1 SER 85 H 0.04 0.14 0.07 -0.55 8.46 8.16 2f8iA1 SER 85 HA 0.06 0.21 0.76 -0.75 4.49 4.77 2f8iA1 SER 85 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 2f8iA1 SER 85 HB3 0.03 0.02 0.00 -0.04 3.93 3.94 2f8iA1 PRO 86 HA -0.15 0.07 0.54 -0.51 4.44 4.39 2f8iA1 PRO 86 HB2 0.03 0.00 0.07 -0.04 2.28 2.34 2f8iA1 PRO 86 HB3 -0.25 -0.06 0.05 -0.04 2.02 1.73 2f8iA1 PRO 86 HG2 0.12 0.12 -0.09 -0.04 2.03 2.14 2f8iA1 PRO 86 HG3 0.39 0.00 0.08 -0.04 2.03 2.45 2f8iA1 PRO 86 HD2 0.07 0.07 0.19 -0.04 3.68 3.96 2f8iA1 PRO 86 HD3 0.17 0.34 0.17 -0.04 3.65 4.29 2f8iA1 PHE 87 H -0.33 0.57 0.30 -0.55 8.34 8.32 2f8iA1 PHE 87 HA -0.52 0.11 0.50 -0.75 4.62 3.95 2f8iA1 PHE 87 HB2 -1.88 -0.03 0.15 -0.04 3.15 1.35 2f8iA1 PHE 87 HB3 -0.82 -0.05 0.22 -0.04 3.06 2.37 2f8iA1 PHE 87 HD2 -0.94 -0.01 -0.04 -0.04 7.28 6.25 2f8iA1 PHE 87 HE2 -0.11 -0.02 -0.01 -0.04 7.38 7.21 2f8iA1 PHE 87 HZ -0.07 -0.02 0.00 -0.04 7.32 7.20 2f8iA1 HIS 88 H 0.03 0.09 0.06 -0.55 8.41 8.05 2f8iA1 HIS 88 HA -0.23 0.11 0.55 -0.75 4.63 4.31 2f8iA1 HIS 88 HB2 0.15 -0.04 -0.08 -0.04 3.26 3.25 2f8iA1 HIS 88 HB3 0.07 0.07 0.07 -0.04 3.20 3.36 2f8iA1 HIS 88 HD2 0.23 0.01 0.02 -0.04 6.97 7.19 2f8iA1 HIS 88 HE1 0.15 0.10 -0.47 -0.04 7.75 7.49 2f8iA1 GLU 89 H -0.15 0.14 0.19 -0.55 8.60 8.23 2f8iA1 GLU 89 HA -0.07 0.15 0.63 -0.75 4.29 4.25 2f8iA1 GLU 89 HB2 -0.48 -0.02 0.13 -0.04 2.09 1.68 2f8iA1 GLU 89 HB3 -0.20 -0.02 0.02 -0.04 1.99 1.75 2f8iA1 GLU 89 HG2 -0.19 0.03 0.07 -0.04 2.34 2.20 2f8iA1 GLU 89 HG3 -0.15 -0.00 0.03 -0.04 2.34 2.18 2f8iA1 HIS 90 H -0.19 0.30 0.09 -0.55 8.41 8.07 2f8iA1 HIS 90 HA -0.02 -0.12 0.54 -0.75 4.63 4.29 2f8iA1 HIS 90 HB2 -0.05 0.13 0.02 -0.04 3.26 3.32 2f8iA1 HIS 90 HB3 -0.01 0.08 -0.00 -0.04 3.20 3.22 2f8iA1 HIS 90 HD2 -0.03 0.06 -0.22 -0.04 6.97 6.73 2f8iA1 HIS 90 HE1 -0.05 0.02 -0.11 -0.04 7.75 7.57 2f8iA1 ALA 91 H -0.06 0.57 0.33 -0.55 8.40 8.70 2f8iA1 ALA 91 HA -0.43 0.16 0.87 -0.75 4.34 4.18 2f8iA1 ALA 91 HB3 -0.73 0.01 0.06 -0.04 1.41 0.71 2f8iA1 GLU 92 H 0.06 0.20 0.13 -0.55 8.60 8.45 2f8iA1 GLU 92 HA -0.04 0.32 1.09 -0.75 4.29 4.90 2f8iA1 GLU 92 HB2 0.07 -0.02 0.04 -0.04 2.09 2.13 2f8iA1 GLU 92 HB3 -0.04 0.01 -0.10 -0.04 1.99 1.82 2f8iA1 GLU 92 HG2 -0.18 0.05 -0.09 -0.04 2.34 2.08 2f8iA1 GLU 92 HG3 -0.15 -0.07 -0.24 -0.04 2.34 1.84 2f8iA1 VAL 93 H 0.02 0.65 0.25 -0.55 8.24 8.61 2f8iA1 VAL 93 HA 0.11 0.14 0.77 -0.75 4.13 4.39 2f8iA1 VAL 93 HB 0.11 -0.03 0.15 -0.04 2.12 2.31 2f8iA1 VAL 93 HG13 0.09 0.01 -0.14 -0.04 0.97 0.88 2f8iA1 VAL 93 HG23 0.03 0.01 -0.24 -0.04 0.95 0.72 2f8iA1 VAL 94 H 0.15 0.23 0.10 -0.55 8.24 8.17 2f8iA1 VAL 94 HA 0.11 0.40 1.14 -0.75 4.13 5.02 2f8iA1 VAL 94 HB 0.14 -0.02 0.07 -0.04 2.12 2.27 2f8iA1 VAL 94 HG13 0.26 0.01 -0.18 -0.04 0.97 1.02 2f8iA1 VAL 94 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.67 2f8iA1 PHE 95 H -0.10 0.68 0.35 -0.55 8.34 8.72 2f8iA1 PHE 95 HA 0.07 0.09 0.86 -0.75 4.62 4.89 2f8iA1 PHE 95 HB2 0.05 0.09 -0.02 -0.04 3.15 3.23 2f8iA1 PHE 95 HB3 0.06 0.03 -0.32 -0.04 3.06 2.78 2f8iA1 PHE 95 HD2 -0.06 0.05 -0.44 -0.04 7.28 6.79 2f8iA1 PHE 95 HE2 -0.35 -0.00 -0.16 -0.04 7.38 6.82 2f8iA1 PHE 95 HZ -0.13 0.00 -0.15 -0.04 7.32 7.00 2f8iA1 THR 96 H 0.16 0.13 0.19 -0.55 8.28 8.21 2f8iA1 THR 96 HA -0.01 0.23 0.98 -0.75 4.39 4.84 2f8iA1 THR 96 HB 0.09 -0.03 0.13 -0.04 4.32 4.46 2f8iA1 THR 96 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.07 2f8iA1 ALA 97 H -0.00 0.75 0.40 -0.55 8.40 9.00 2f8iA1 ALA 97 HA 0.05 0.12 0.97 -0.75 4.34 4.72 2f8iA1 ALA 97 HB3 -0.46 0.03 -0.07 -0.04 1.41 0.87 2f8iA1 ASN 98 H 0.22 0.16 0.09 -0.55 8.53 8.46 2f8iA1 ASN 98 HA 0.07 0.29 0.24 -0.75 4.76 4.61 2f8iA1 ASN 98 HB2 -0.16 0.13 -0.38 -0.04 2.88 2.44 2f8iA1 ASN 98 HB3 -0.06 -0.06 -0.07 -0.04 2.79 2.56 2f8iA1 ASN 98 HD21 -1.96 -0.02 -0.16 -0.04 7.03 4.84 2f8iA1 ASN 98 HD22 -0.79 0.23 -0.56 -0.04 7.74 6.57 2f8iA1 ASP 99 H 0.06 0.06 -0.30 -0.55 8.40 7.68 2f8iA1 ASP 99 HA 0.00 0.13 0.40 -0.75 4.63 4.41 2f8iA1 ASP 99 HB2 0.03 -0.01 -0.11 -0.04 2.71 2.58 2f8iA1 ASP 99 HB3 0.03 0.01 -0.08 -0.04 2.70 2.63 2f8iA1 SER 100 H 0.04 0.10 -0.37 -0.55 8.46 7.68 2f8iA1 SER 100 HA 0.01 0.16 0.65 -0.75 4.49 4.56 2f8iA1 SER 100 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 2f8iA1 SER 100 HB3 0.02 0.01 0.13 -0.04 3.93 4.04 2f8iA1 GLY 101 H 0.01 0.21 -0.24 -0.55 8.43 7.86 2f8iA1 GLY 101 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 2f8iA1 GLY 101 HA3 0.01 0.15 0.62 -0.51 4.01 4.29 2f8iA1 PRO 102 HA 0.04 0.03 0.42 -0.51 4.44 4.43 2f8iA1 PRO 102 HB2 0.04 -0.00 0.00 -0.04 2.28 2.28 2f8iA1 PRO 102 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 2f8iA1 PRO 102 HG2 0.03 0.01 0.09 -0.04 2.03 2.12 2f8iA1 PRO 102 HG3 0.03 0.05 0.09 -0.04 2.03 2.17 2f8iA1 PRO 102 HD2 0.02 0.12 0.20 -0.04 3.68 3.98 2f8iA1 PRO 102 HD3 0.02 0.08 0.21 -0.04 3.65 3.91 2f8iA1 ARG 103 H 0.14 0.19 0.27 -0.55 8.46 8.51 2f8iA1 ARG 103 HA -0.05 0.18 0.75 -0.75 4.34 4.46 2f8iA1 ARG 103 HB2 -0.35 -0.10 -0.01 -0.04 1.90 1.40 2f8iA1 ARG 103 HB3 -0.42 0.06 0.09 -0.04 1.80 1.48 2f8iA1 ARG 103 HG2 0.01 0.12 -0.37 -0.04 1.67 1.40 2f8iA1 ARG 103 HG3 -0.05 -0.09 -0.10 -0.04 1.67 1.38 2f8iA1 ARG 103 HD2 -0.10 -0.06 -0.21 -0.04 3.22 2.80 2f8iA1 ARG 103 HD3 -0.04 0.18 0.07 -0.04 3.22 3.39 2f8iA1 ARG 104 H -0.15 0.55 0.32 -0.55 8.46 8.62 2f8iA1 ARG 104 HA 0.09 0.22 0.96 -0.75 4.34 4.85 2f8iA1 ARG 104 HB2 0.00 -0.01 0.01 -0.04 1.90 1.87 2f8iA1 ARG 104 HB3 -0.06 -0.12 0.14 -0.04 1.80 1.71 2f8iA1 ARG 104 HG2 -0.02 -0.11 -0.26 -0.04 1.67 1.24 2f8iA1 ARG 104 HG3 0.02 0.16 -0.03 -0.04 1.67 1.78 2f8iA1 ARG 104 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.05 2f8iA1 ARG 104 HD3 0.02 0.20 -0.07 -0.04 3.22 3.34 2f8iA1 TYR 105 H 0.22 0.77 0.26 -0.55 8.29 8.99 2f8iA1 TYR 105 HA -0.02 0.23 1.06 -0.75 4.56 5.08 2f8iA1 TYR 105 HB2 0.06 0.01 0.17 -0.04 3.06 3.27 2f8iA1 TYR 105 HB3 -0.11 -0.03 -0.09 -0.04 2.98 2.71 2f8iA1 TYR 105 HD2 0.14 0.14 -0.06 -0.04 7.15 7.33 2f8iA1 TYR 105 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 2f8iA1 THR 106 H -0.01 0.72 0.34 -0.55 8.28 8.78 2f8iA1 THR 106 HA -0.03 0.25 0.92 -0.75 4.39 4.79 2f8iA1 THR 106 HB -0.03 -0.08 0.18 -0.04 4.32 4.35 2f8iA1 THR 106 HG23 -0.04 -0.02 -0.24 -0.04 1.22 0.88 2f8iA1 ILE 107 H -0.05 0.71 0.29 -0.55 8.25 8.65 2f8iA1 ILE 107 HA -0.07 0.21 1.05 -0.75 4.18 4.61 2f8iA1 ILE 107 HB -0.05 -0.03 0.18 -0.04 1.89 1.95 2f8iA1 ILE 107 HG12 -0.09 0.02 -0.13 -0.04 1.49 1.24 2f8iA1 ILE 107 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.02 2f8iA1 ILE 107 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.71 2f8iA1 ILE 107 HD13 -0.43 0.02 -0.12 -0.04 0.88 0.31 2f8iA1 ALA 108 H -0.03 0.71 0.34 -0.55 8.40 8.87 2f8iA1 ALA 108 HA -0.04 0.26 1.02 -0.75 4.34 4.83 2f8iA1 ALA 108 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.31 2f8iA1 ALA 109 H -0.04 0.61 0.45 -0.55 8.40 8.87 2f8iA1 ALA 109 HA 0.03 0.31 1.06 -0.75 4.34 4.99 2f8iA1 ALA 109 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 2f8iA1 LEU 110 H 0.08 0.67 0.39 -0.55 8.37 8.96 2f8iA1 LEU 110 HA 0.04 0.17 0.97 -0.75 4.35 4.78 2f8iA1 LEU 110 HB2 0.04 0.02 -0.08 -0.04 1.64 1.57 2f8iA1 LEU 110 HB3 0.07 -0.03 0.13 -0.04 1.64 1.77 2f8iA1 LEU 110 HG 0.10 -0.01 -0.28 -0.04 1.64 1.41 2f8iA1 LEU 110 HD13 0.06 0.01 -0.17 -0.04 0.93 0.79 2f8iA1 LEU 110 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 2f8iA1 LEU 111 H 0.11 0.55 0.37 -0.55 8.37 8.86 2f8iA1 LEU 111 HA 0.30 0.20 0.97 -0.75 4.35 5.07 2f8iA1 LEU 111 HB2 0.14 -0.05 0.16 -0.04 1.64 1.84 2f8iA1 LEU 111 HB3 0.50 0.05 -0.02 -0.04 1.64 2.13 2f8iA1 LEU 111 HG -0.09 0.09 -0.08 -0.04 1.64 1.51 2f8iA1 LEU 111 HD13 -0.43 -0.01 -0.10 -0.04 0.93 0.34 2f8iA1 LEU 111 HD23 0.03 0.00 -0.21 -0.04 0.89 0.67 2f8iA1 SER 112 H 0.37 0.81 0.47 -0.55 8.46 9.55 2f8iA1 SER 112 HA 0.27 0.10 0.65 -0.75 4.49 4.75 2f8iA1 SER 112 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 2f8iA1 SER 112 HB3 0.14 0.00 -0.02 -0.04 3.93 4.00 2f8iA1 PRO 113 HA -1.01 0.10 0.45 -0.51 4.44 3.47 2f8iA1 PRO 113 HB2 -0.10 0.04 0.06 -0.04 2.28 2.25 2f8iA1 PRO 113 HB3 -0.45 0.08 0.04 -0.04 2.02 1.64 2f8iA1 PRO 113 HG2 -0.45 0.10 0.05 -0.04 2.03 1.68 2f8iA1 PRO 113 HG3 -1.68 0.06 0.02 -0.04 2.03 0.39 2f8iA1 PRO 113 HD2 -0.25 0.12 0.19 -0.04 3.68 3.70 2f8iA1 PRO 113 HD3 -0.60 0.09 0.18 -0.04 3.65 3.28 2f8iA1 TYR 114 H 0.12 0.10 -0.19 -0.55 8.29 7.77 2f8iA1 TYR 114 HA 0.05 0.13 0.96 -0.75 4.56 4.94 2f8iA1 TYR 114 HB2 -0.10 -0.01 0.06 -0.04 3.06 2.96 2f8iA1 TYR 114 HB3 -0.18 0.03 0.18 -0.04 2.98 2.97 2f8iA1 TYR 114 HD2 -0.31 -0.09 -0.14 -0.04 7.15 6.57 2f8iA1 TYR 114 HE2 -0.07 0.06 -0.02 -0.04 6.85 6.78 2f8iA1 SER 115 H 0.24 0.43 -0.16 -0.55 8.46 8.42 2f8iA1 SER 115 HA 0.16 0.15 0.80 -0.75 4.49 4.84 2f8iA1 SER 115 HB2 0.07 0.00 -0.33 -0.04 3.95 3.65 2f8iA1 SER 115 HB3 0.09 0.00 -0.09 -0.04 3.93 3.89 2f8iA1 TYR 116 H -0.34 0.29 0.25 -0.55 8.29 7.94 2f8iA1 TYR 116 HA 0.08 0.25 0.55 -0.75 4.56 4.68 2f8iA1 TYR 116 HB2 0.03 0.04 0.15 -0.04 3.06 3.23 2f8iA1 TYR 116 HB3 0.08 0.01 0.12 -0.04 2.98 3.15 2f8iA1 TYR 116 HD2 -0.18 0.01 -0.28 -0.04 7.15 6.65 2f8iA1 TYR 116 HE2 -0.48 0.04 -0.01 -0.04 6.85 6.36 2f8iA1 SER 117 H 0.19 0.51 0.39 -0.55 8.46 9.00 2f8iA1 SER 117 HA 0.02 0.16 0.92 -0.75 4.49 4.83 2f8iA1 SER 117 HB2 0.03 0.02 -0.09 -0.04 3.95 3.86 2f8iA1 SER 117 HB3 0.06 -0.06 0.07 -0.04 3.93 3.96 2f8iA1 THR 118 H 0.06 0.28 0.25 -0.55 8.28 8.32 2f8iA1 THR 118 HA 0.05 0.29 0.99 -0.75 4.39 4.97 2f8iA1 THR 118 HB 0.13 -0.06 -0.09 -0.04 4.32 4.25 2f8iA1 THR 118 HG23 0.10 -0.01 -0.01 -0.04 1.22 1.26 2f8iA1 THR 119 H 0.00 0.57 0.35 -0.55 8.28 8.66 2f8iA1 THR 119 HA 0.00 0.17 0.80 -0.75 4.39 4.60 2f8iA1 THR 119 HB 0.01 -0.00 -0.12 -0.04 4.32 4.16 2f8iA1 THR 119 HG23 -0.01 -0.01 -0.20 -0.04 1.22 0.97 2f8iA1 ALA 120 H -0.02 0.22 0.22 -0.55 8.40 8.27 2f8iA1 ALA 120 HA -0.06 0.37 1.10 -0.75 4.34 5.00 2f8iA1 ALA 120 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.32 2f8iA1 VAL 121 H -0.04 0.67 0.34 -0.55 8.24 8.66 2f8iA1 VAL 121 HA -0.03 0.14 0.84 -0.75 4.13 4.33 2f8iA1 VAL 121 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 2f8iA1 VAL 121 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.77 2f8iA1 VAL 121 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.76 2f8iA1 VAL 122 H -0.06 0.23 0.10 -0.55 8.24 7.96 2f8iA1 VAL 122 HA -0.27 0.39 1.04 -0.75 4.13 4.53 2f8iA1 VAL 122 HB -0.09 -0.03 0.11 -0.04 2.12 2.08 2f8iA1 VAL 122 HG13 -0.38 0.00 -0.12 -0.04 0.97 0.43 2f8iA1 VAL 122 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.69 2f8iA1 THR 123 H -0.20 0.62 0.36 -0.55 8.28 8.51 2f8iA1 THR 123 HA -0.07 0.22 1.07 -0.75 4.39 4.85 2f8iA1 THR 123 HB -0.04 -0.05 0.08 -0.04 4.32 4.27 2f8iA1 THR 123 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 2f8iA1 ASN 124 H -0.04 0.16 0.09 -0.55 8.53 8.18 2f8iA1 ASN 124 HA -0.03 0.05 0.20 -0.75 4.76 4.23 2f8iA1 ASN 124 HB2 -0.01 0.04 0.06 -0.04 2.88 2.92 2f8iA1 ASN 124 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 2f8iA1 ASN 124 HD21 0.00 -0.03 -0.11 -0.04 7.03 6.85 2f8iA1 ASN 124 HD22 -0.01 0.07 0.07 -0.04 7.74 7.83