============================================================================= 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. PHE 16 1.000 13.450 9.170 2.058 -99.200 -91.000 HIS 19 0.900 3.407 6.129 5.491 -99.200 -91.000 PHE 22 1.000 -1.352 2.282 8.040 -99.200 -91.000 TRP 37 1.040 3.412 2.264 -4.222 -99.200 -91.000 TRP6 37 1.020 2.442 3.170 -6.172 -99.200 -91.000 HIS 38 0.900 -5.628 1.563 0.586 -99.200 -91.000 PHE 50 1.000 0.738 -4.857 -1.905 -99.200 -91.000 HIS 59 0.900 1.091 -11.425 -1.918 -99.200 -91.000 HIS 64 0.900 -3.430 -7.355 -3.874 -99.200 -91.000 HIS 68 0.900 -7.943 -6.728 -6.021 -99.200 -91.000 TYR 74 0.840 4.473 10.414 -3.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fc7A13 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2fc7A13 GLY 1 HA3 -0.00 -0.02 0.14 -0.51 4.01 3.62 2fc7A13 SER 2 H -0.00 0.07 0.08 -0.55 8.46 8.06 2fc7A13 SER 2 HA -0.00 0.08 0.51 -0.75 4.49 4.32 2fc7A13 SER 2 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2fc7A13 SER 2 HB3 -0.00 -0.00 -0.06 -0.04 3.93 3.83 2fc7A13 SER 3 H -0.00 0.19 0.14 -0.55 8.46 8.24 2fc7A13 SER 3 HA -0.00 0.16 0.89 -0.75 4.49 4.79 2fc7A13 SER 3 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2fc7A13 SER 3 HB3 -0.00 0.10 -0.01 -0.04 3.93 3.98 2fc7A13 GLY 4 H -0.00 0.24 -0.04 -0.55 8.43 8.08 2fc7A13 GLY 4 HA2 -0.00 0.22 0.83 -0.51 4.01 4.55 2fc7A13 GLY 4 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 2fc7A13 SER 5 H -0.00 0.25 -0.29 -0.55 8.46 7.88 2fc7A13 SER 5 HA -0.00 0.18 0.83 -0.75 4.49 4.75 2fc7A13 SER 5 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.87 2fc7A13 SER 5 HB3 -0.00 0.03 0.06 -0.04 3.93 3.98 2fc7A13 SER 6 H -0.00 0.10 0.12 -0.55 8.46 8.13 2fc7A13 SER 6 HA -0.01 0.10 0.65 -0.75 4.49 4.48 2fc7A13 SER 6 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2fc7A13 SER 6 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2fc7A13 GLY 7 H -0.01 0.10 0.17 -0.55 8.43 8.14 2fc7A13 GLY 7 HA2 -0.01 0.06 0.43 -0.51 4.01 3.98 2fc7A13 GLY 7 HA3 -0.01 0.02 0.32 -0.51 4.01 3.84 2fc7A13 GLN 8 H -0.01 0.18 0.20 -0.55 8.47 8.29 2fc7A13 GLN 8 HA -0.01 0.16 0.82 -0.75 4.36 4.57 2fc7A13 GLN 8 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.16 2fc7A13 GLN 8 HB3 -0.01 0.08 -0.14 -0.04 2.02 1.90 2fc7A13 GLN 8 HG2 -0.01 -0.06 -0.05 -0.04 2.40 2.25 2fc7A13 GLN 8 HG3 -0.01 0.13 -0.24 -0.04 2.39 2.23 2fc7A13 GLN 8 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.86 2fc7A13 GLN 8 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 2fc7A13 GLN 9 H -0.01 0.12 0.14 -0.55 8.47 8.16 2fc7A13 GLN 9 HA -0.01 0.12 0.61 -0.75 4.36 4.32 2fc7A13 GLN 9 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.23 2fc7A13 GLN 9 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.91 2fc7A13 GLN 9 HG2 -0.02 0.02 -0.01 -0.04 2.40 2.35 2fc7A13 GLN 9 HG3 -0.02 -0.00 -0.05 -0.04 2.39 2.28 2fc7A13 GLN 9 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2fc7A13 GLN 9 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.61 2fc7A13 MET 10 H -0.01 0.26 0.13 -0.55 8.47 8.30 2fc7A13 MET 10 HA -0.01 -0.01 0.47 -0.75 4.52 4.22 2fc7A13 MET 10 HB2 -0.01 0.18 -0.17 -0.04 2.15 2.11 2fc7A13 MET 10 HB3 -0.01 0.03 -0.11 -0.04 2.03 1.91 2fc7A13 MET 10 HG2 -0.01 0.00 -0.12 -0.04 2.63 2.47 2fc7A13 MET 10 HG3 -0.01 -0.01 0.07 -0.04 2.56 2.57 2fc7A13 MET 10 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2fc7A13 GLN 11 H -0.01 0.13 0.14 -0.55 8.47 8.19 2fc7A13 GLN 11 HA -0.01 0.04 0.35 -0.75 4.36 3.98 2fc7A13 GLN 11 HB2 -0.01 -0.05 -0.17 -0.04 2.15 1.88 2fc7A13 GLN 11 HB3 -0.01 0.23 0.29 -0.04 2.02 2.49 2fc7A13 GLN 11 HG2 -0.01 0.00 0.13 -0.04 2.40 2.49 2fc7A13 GLN 11 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.38 2fc7A13 GLN 11 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.94 2fc7A13 GLN 11 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 2fc7A13 ALA 12 H -0.01 -0.03 -0.07 -0.55 8.40 7.74 2fc7A13 ALA 12 HA -0.02 0.17 0.59 -0.75 4.34 4.32 2fc7A13 ALA 12 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 2fc7A13 GLU 13 H -0.02 0.15 0.14 -0.55 8.60 8.32 2fc7A13 GLU 13 HA -0.01 0.19 0.90 -0.75 4.29 4.61 2fc7A13 GLU 13 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.04 2fc7A13 GLU 13 HB3 -0.01 0.08 -0.08 -0.04 1.99 1.93 2fc7A13 GLU 13 HG2 -0.02 0.05 -0.19 -0.04 2.34 2.15 2fc7A13 GLU 13 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2fc7A13 SER 14 H -0.01 0.20 0.13 -0.55 8.46 8.24 2fc7A13 SER 14 HA -0.03 0.15 0.88 -0.75 4.49 4.74 2fc7A13 SER 14 HB2 -0.01 0.02 0.00 -0.04 3.95 3.92 2fc7A13 SER 14 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.86 2fc7A13 GLY 15 H -0.07 0.20 0.04 -0.55 8.43 8.05 2fc7A13 GLY 15 HA2 -0.06 0.01 0.36 -0.51 4.01 3.81 2fc7A13 GLY 15 HA3 0.06 0.20 0.96 -0.51 4.01 4.72 2fc7A13 PHE 16 H 0.12 0.31 -0.05 -0.55 8.34 8.17 2fc7A13 PHE 16 HA -0.02 0.15 0.74 -0.75 4.62 4.74 2fc7A13 PHE 16 HB2 -0.01 -0.01 -0.06 -0.04 3.15 3.02 2fc7A13 PHE 16 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.00 2fc7A13 PHE 16 HD2 -0.01 -0.08 -0.13 -0.04 7.28 7.02 2fc7A13 PHE 16 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 2fc7A13 PHE 16 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2fc7A13 VAL 17 H 0.11 0.16 0.23 -0.55 8.24 8.19 2fc7A13 VAL 17 HA -0.05 0.17 0.90 -0.75 4.13 4.39 2fc7A13 VAL 17 HB -0.11 0.21 0.26 -0.04 2.12 2.44 2fc7A13 VAL 17 HG13 -0.48 -0.04 0.00 -0.04 0.97 0.41 2fc7A13 VAL 17 HG23 -0.05 -0.01 0.00 -0.04 0.95 0.85 2fc7A13 GLN 18 H -0.12 0.21 0.12 -0.55 8.47 8.13 2fc7A13 GLN 18 HA -0.01 0.17 0.94 -0.75 4.36 4.70 2fc7A13 GLN 18 HB2 -0.00 0.03 -0.07 -0.04 2.15 2.06 2fc7A13 GLN 18 HB3 0.00 0.02 -0.09 -0.04 2.02 1.91 2fc7A13 GLN 18 HG2 -0.01 0.02 0.01 -0.04 2.40 2.38 2fc7A13 GLN 18 HG3 -0.04 -0.01 0.19 -0.04 2.39 2.49 2fc7A13 GLN 18 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 2fc7A13 GLN 18 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2fc7A13 HIS 19 H 0.05 0.67 0.17 -0.55 8.41 8.75 2fc7A13 HIS 19 HA 0.00 0.05 0.61 -0.75 4.63 4.54 2fc7A13 HIS 19 HB2 -0.04 -0.05 0.17 -0.04 3.26 3.30 2fc7A13 HIS 19 HB3 -0.21 0.01 0.01 -0.04 3.20 2.97 2fc7A13 HIS 19 HD2 -0.03 0.11 -0.23 -0.04 6.97 6.78 2fc7A13 HIS 19 HE1 -0.11 -0.08 -0.66 -0.04 7.75 6.86 2fc7A13 VAL 20 H 0.13 0.21 0.27 -0.55 8.24 8.30 2fc7A13 VAL 20 HA 0.11 0.11 0.77 -0.75 4.13 4.37 2fc7A13 VAL 20 HB 0.08 0.02 0.12 -0.04 2.12 2.30 2fc7A13 VAL 20 HG13 0.04 -0.04 0.00 -0.04 0.97 0.93 2fc7A13 VAL 20 HG23 0.04 0.02 -0.06 -0.04 0.95 0.90 2fc7A13 GLY 21 H 0.07 0.18 0.11 -0.55 8.43 8.24 2fc7A13 GLY 21 HA2 -0.03 0.02 0.35 -0.51 4.01 3.84 2fc7A13 GLY 21 HA3 -0.07 0.19 0.68 -0.51 4.01 4.30 2fc7A13 PHE 22 H 0.42 0.12 -0.78 -0.55 8.34 7.55 2fc7A13 PHE 22 HA -0.02 0.17 0.56 -0.75 4.62 4.58 2fc7A13 PHE 22 HB2 0.01 -0.04 -0.11 -0.04 3.15 2.97 2fc7A13 PHE 22 HB3 -0.04 -0.02 -0.11 -0.04 3.06 2.85 2fc7A13 PHE 22 HD2 -0.00 0.03 -0.19 -0.04 7.28 7.08 2fc7A13 PHE 22 HE2 -0.02 0.05 -0.04 -0.04 7.38 7.33 2fc7A13 PHE 22 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2fc7A13 LYS 23 H 0.06 0.24 0.05 -0.55 8.42 8.22 2fc7A13 LYS 23 HA 0.04 0.17 0.70 -0.75 4.32 4.48 2fc7A13 LYS 23 HB2 0.01 0.05 -0.24 -0.04 1.87 1.65 2fc7A13 LYS 23 HB3 -0.01 0.00 -0.06 -0.04 1.79 1.68 2fc7A13 LYS 23 HG2 -0.00 -0.06 -0.42 -0.04 1.46 0.93 2fc7A13 LYS 23 HG3 -0.00 0.04 -0.18 -0.04 1.46 1.27 2fc7A13 LYS 23 HD2 -0.03 -0.04 -0.19 -0.04 1.69 1.39 2fc7A13 LYS 23 HD3 -0.04 0.04 -0.82 -0.04 1.68 0.83 2fc7A13 LYS 23 HE2 -0.02 0.04 -0.10 -0.04 2.99 2.88 2fc7A13 LYS 23 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 2fc7A13 CYS 24 H 0.01 0.47 0.00 -0.55 8.50 8.44 2fc7A13 CYS 24 HA -0.09 0.35 0.47 -0.75 4.58 4.55 2fc7A13 CYS 24 HB2 0.03 0.12 0.20 -0.04 2.97 3.28 2fc7A13 CYS 24 HB3 0.01 -0.34 0.27 -0.04 2.97 2.87 2fc7A13 ASP 25 H -0.29 0.49 0.38 -0.55 8.40 8.43 2fc7A13 ASP 25 HA -0.10 0.20 0.53 -0.75 4.63 4.50 2fc7A13 ASP 25 HB2 -0.41 -0.07 0.18 -0.04 2.71 2.36 2fc7A13 ASP 25 HB3 -0.15 0.01 0.12 -0.04 2.70 2.63 2fc7A13 ASN 26 H -0.03 -0.15 -0.42 -0.55 8.53 7.38 2fc7A13 ASN 26 HA -0.19 0.26 0.75 -0.75 4.76 4.83 2fc7A13 ASN 26 HB2 0.31 0.07 0.01 -0.04 2.88 3.24 2fc7A13 ASN 26 HB3 0.12 -0.27 0.19 -0.04 2.79 2.79 2fc7A13 ASN 26 HD21 0.01 0.01 -0.08 -0.04 7.03 6.92 2fc7A13 ASN 26 HD22 0.00 0.03 -0.13 -0.04 7.74 7.61 2fc7A13 CYS 27 H 0.03 -0.10 0.10 -0.55 8.50 7.97 2fc7A13 CYS 27 HA 0.00 0.25 0.67 -0.75 4.58 4.75 2fc7A13 CYS 27 HB2 0.01 0.09 0.02 -0.04 2.97 3.05 2fc7A13 CYS 27 HB3 0.02 0.03 0.05 -0.04 2.97 3.03 2fc7A13 GLY 28 H 0.00 -0.19 0.03 -0.55 8.43 7.72 2fc7A13 GLY 28 HA2 -0.01 0.32 0.22 -0.51 4.01 4.02 2fc7A13 GLY 28 HA3 -0.00 0.24 0.79 -0.51 4.01 4.53 2fc7A13 ILE 29 H 0.01 -0.18 0.07 -0.55 8.25 7.60 2fc7A13 ILE 29 HA 0.01 0.15 0.46 -0.75 4.18 4.06 2fc7A13 ILE 29 HB 0.02 0.02 0.08 -0.04 1.89 1.97 2fc7A13 ILE 29 HG12 0.03 -0.03 -0.15 -0.04 1.49 1.30 2fc7A13 ILE 29 HG13 0.02 0.13 -0.07 -0.04 1.21 1.25 2fc7A13 ILE 29 HG23 0.04 -0.07 0.16 -0.04 0.93 1.02 2fc7A13 ILE 29 HD13 0.01 -0.01 0.02 -0.04 0.88 0.87 2fc7A13 GLU 30 H 0.02 0.29 0.22 -0.55 8.60 8.57 2fc7A13 GLU 30 HA 0.05 -0.07 0.49 -0.75 4.29 4.00 2fc7A13 GLU 30 HB2 0.03 -0.07 -0.04 -0.04 2.09 1.97 2fc7A13 GLU 30 HB3 0.01 0.07 -0.04 -0.04 1.99 1.99 2fc7A13 GLU 30 HG2 0.02 0.01 -0.43 -0.04 2.34 1.91 2fc7A13 GLU 30 HG3 0.04 0.07 -0.07 -0.04 2.34 2.34 2fc7A13 PRO 31 HA 0.08 0.25 0.43 -0.51 4.44 4.68 2fc7A13 PRO 31 HB2 0.08 0.19 -0.20 -0.04 2.28 2.31 2fc7A13 PRO 31 HB3 0.07 -0.14 0.15 -0.04 2.02 2.06 2fc7A13 PRO 31 HG2 0.03 -0.02 -0.09 -0.04 2.03 1.91 2fc7A13 PRO 31 HG3 0.03 0.01 -0.01 -0.04 2.03 2.02 2fc7A13 PRO 31 HD2 0.02 0.09 0.29 -0.04 3.68 4.04 2fc7A13 PRO 31 HD3 0.03 0.07 0.20 -0.04 3.65 3.91 2fc7A13 ILE 32 H 0.13 0.37 0.16 -0.55 8.25 8.36 2fc7A13 ILE 32 HA 0.07 0.06 0.60 -0.75 4.18 4.15 2fc7A13 ILE 32 HB 0.04 0.01 0.01 -0.04 1.89 1.91 2fc7A13 ILE 32 HG12 0.04 -0.04 -0.02 -0.04 1.49 1.44 2fc7A13 ILE 32 HG13 0.07 0.16 -0.11 -0.04 1.21 1.29 2fc7A13 ILE 32 HG23 0.02 -0.01 -0.31 -0.04 0.93 0.58 2fc7A13 ILE 32 HD13 0.02 -0.05 -0.40 -0.04 0.88 0.42 2fc7A13 GLN 33 H 0.07 0.14 0.16 -0.55 8.47 8.29 2fc7A13 GLN 33 HA 0.12 0.29 1.09 -0.75 4.36 5.10 2fc7A13 GLN 33 HB2 0.02 0.04 -0.00 -0.04 2.15 2.17 2fc7A13 GLN 33 HB3 0.02 0.03 -0.06 -0.04 2.02 1.97 2fc7A13 GLN 33 HG2 0.01 -0.09 0.17 -0.04 2.40 2.45 2fc7A13 GLN 33 HG3 -0.04 -0.02 -0.05 -0.04 2.39 2.23 2fc7A13 GLN 33 HE21 0.00 0.07 -0.06 -0.04 6.97 6.94 2fc7A13 GLN 33 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 2fc7A13 GLY 34 H 0.15 0.72 0.33 -0.55 8.43 9.08 2fc7A13 GLY 34 HA2 0.22 -0.02 0.44 -0.51 4.01 4.13 2fc7A13 GLY 34 HA3 0.15 0.07 0.97 -0.51 4.01 4.68 2fc7A13 VAL 35 H 0.03 0.08 0.18 -0.55 8.24 7.97 2fc7A13 VAL 35 HA -0.13 0.54 0.86 -0.75 4.13 4.64 2fc7A13 VAL 35 HB -0.15 -0.09 0.12 -0.04 2.12 1.95 2fc7A13 VAL 35 HG13 -0.74 0.02 -0.37 -0.04 0.97 -0.16 2fc7A13 VAL 35 HG23 -0.69 0.03 -0.11 -0.04 0.95 0.13 2fc7A13 ARG 36 H -0.30 0.78 0.15 -0.55 8.46 8.54 2fc7A13 ARG 36 HA -0.07 0.07 0.63 -0.75 4.34 4.21 2fc7A13 ARG 36 HB2 -0.62 -0.01 -0.13 -0.04 1.90 1.10 2fc7A13 ARG 36 HB3 -0.64 0.09 0.13 -0.04 1.80 1.33 2fc7A13 ARG 36 HG2 -0.16 0.02 -0.26 -0.04 1.67 1.23 2fc7A13 ARG 36 HG3 -0.14 -0.10 -0.26 -0.04 1.67 1.13 2fc7A13 ARG 36 HD2 -0.30 0.01 -0.14 -0.04 3.22 2.75 2fc7A13 ARG 36 HD3 -0.73 -0.02 -0.11 -0.04 3.22 2.32 2fc7A13 TRP 37 H 0.32 0.70 0.16 -0.55 7.97 8.60 2fc7A13 TRP 37 HA 0.07 0.20 0.28 -0.75 4.62 4.43 2fc7A13 TRP 37 HB2 0.18 0.09 0.15 -0.04 3.23 3.61 2fc7A13 TRP 37 HB3 0.15 -0.02 -0.10 -0.04 3.23 3.22 2fc7A13 TRP 37 HD1 0.04 0.07 -0.26 -0.04 7.22 7.03 2fc7A13 TRP 37 HE1 -0.00 -0.03 -0.02 -0.04 10.20 10.11 2fc7A13 TRP 37 HE3 0.07 -0.10 -0.52 -0.04 7.59 7.00 2fc7A13 TRP 37 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 2fc7A13 TRP 37 HZ3 0.05 0.12 -0.09 -0.04 7.13 7.18 2fc7A13 TRP 37 HH2 0.06 0.01 -0.03 -0.04 7.19 7.19 2fc7A13 HIS 38 H 0.16 0.75 0.50 -0.55 8.41 9.27 2fc7A13 HIS 38 HA 0.07 0.23 0.84 -0.75 4.63 5.02 2fc7A13 HIS 38 HB2 -0.01 -0.03 0.09 -0.04 3.26 3.27 2fc7A13 HIS 38 HB3 -0.01 0.03 0.24 -0.04 3.20 3.42 2fc7A13 HIS 38 HD2 0.04 -0.12 -0.08 -0.04 6.97 6.76 2fc7A13 HIS 38 HE1 0.05 -0.08 -0.05 -0.04 7.75 7.63 2fc7A13 CYS 39 H -0.07 0.27 0.20 -0.55 8.50 8.35 2fc7A13 CYS 39 HA 0.08 0.18 0.61 -0.75 4.58 4.70 2fc7A13 CYS 39 HB2 0.12 0.01 0.15 -0.04 2.97 3.20 2fc7A13 CYS 39 HB3 -0.03 -0.09 0.15 -0.04 2.97 2.96 2fc7A13 GLN 40 H 0.02 0.45 0.20 -0.55 8.47 8.60 2fc7A13 GLN 40 HA -0.06 0.24 0.75 -0.75 4.36 4.54 2fc7A13 GLN 40 HB2 0.02 -0.08 -0.03 -0.04 2.15 2.03 2fc7A13 GLN 40 HB3 0.04 0.03 0.00 -0.04 2.02 2.05 2fc7A13 GLN 40 HG2 0.04 0.13 -0.26 -0.04 2.40 2.28 2fc7A13 GLN 40 HG3 0.07 -0.10 -0.46 -0.04 2.39 1.86 2fc7A13 GLN 40 HE21 0.09 0.03 -0.09 -0.04 6.97 6.96 2fc7A13 GLN 40 HE22 0.06 -0.02 -0.05 -0.04 7.69 7.64 2fc7A13 ASP 41 H 0.01 -0.04 0.19 -0.55 8.40 8.02 2fc7A13 ASP 41 HA -0.11 0.11 0.43 -0.75 4.63 4.31 2fc7A13 ASP 41 HB2 -0.24 -0.12 0.22 -0.04 2.71 2.54 2fc7A13 ASP 41 HB3 -0.49 -0.09 0.20 -0.04 2.70 2.28 2fc7A13 CYS 42 H 0.17 -0.10 -0.11 -0.55 8.50 7.92 2fc7A13 CYS 42 HA 0.18 0.02 0.23 -0.75 4.58 4.26 2fc7A13 CYS 42 HB2 0.12 -0.08 -0.08 -0.04 2.97 2.88 2fc7A13 CYS 42 HB3 0.12 0.15 -0.23 -0.04 2.97 2.97 2fc7A13 PRO 43 HA 0.05 0.23 0.44 -0.51 4.44 4.66 2fc7A13 PRO 43 HB2 0.05 -0.13 0.09 -0.04 2.28 2.25 2fc7A13 PRO 43 HB3 0.05 0.12 0.13 -0.04 2.02 2.28 2fc7A13 PRO 43 HG2 0.06 -0.27 0.07 -0.04 2.03 1.85 2fc7A13 PRO 43 HG3 0.06 0.11 0.07 -0.04 2.03 2.22 2fc7A13 PRO 43 HD2 0.11 0.08 0.10 -0.04 3.68 3.94 2fc7A13 PRO 43 HD3 0.10 0.19 0.13 -0.04 3.65 4.03 2fc7A13 PRO 44 HA 0.09 0.17 0.39 -0.51 4.44 4.58 2fc7A13 PRO 44 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 2fc7A13 PRO 44 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 2fc7A13 PRO 44 HG2 0.03 0.02 0.02 -0.04 2.03 2.05 2fc7A13 PRO 44 HG3 0.03 0.06 0.08 -0.04 2.03 2.17 2fc7A13 PRO 44 HD2 0.04 0.05 0.22 -0.04 3.68 3.95 2fc7A13 PRO 44 HD3 0.05 0.23 0.20 -0.04 3.65 4.09 2fc7A13 GLU 45 H 0.05 -0.08 -0.67 -0.55 8.60 7.35 2fc7A13 GLU 45 HA 0.02 0.26 0.89 -0.75 4.29 4.71 2fc7A13 GLU 45 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 2fc7A13 GLU 45 HB3 0.02 0.02 -0.03 -0.04 1.99 1.95 2fc7A13 GLU 45 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 2fc7A13 GLU 45 HG3 0.04 0.03 -0.11 -0.04 2.34 2.26 2fc7A13 MET 46 H 0.06 -0.01 -0.15 -0.55 8.47 7.81 2fc7A13 MET 46 HA 0.03 0.25 0.79 -0.75 4.52 4.84 2fc7A13 MET 46 HB2 0.05 -0.03 0.01 -0.04 2.15 2.14 2fc7A13 MET 46 HB3 0.07 -0.01 0.09 -0.04 2.03 2.15 2fc7A13 MET 46 HG2 0.07 -0.12 0.07 -0.04 2.63 2.61 2fc7A13 MET 46 HG3 0.05 0.06 0.12 -0.04 2.56 2.74 2fc7A13 MET 46 HE3 0.04 -0.03 0.03 -0.04 2.10 2.10 2fc7A13 SER 47 H 0.07 0.06 -0.59 -0.55 8.46 7.46 2fc7A13 SER 47 HA 0.11 0.00 0.29 -0.75 4.49 4.14 2fc7A13 SER 47 HB2 0.41 0.04 -0.03 -0.04 3.95 4.34 2fc7A13 SER 47 HB3 0.21 0.07 -0.03 -0.04 3.93 4.14 2fc7A13 LEU 48 H -0.00 0.07 0.23 -0.55 8.37 8.12 2fc7A13 LEU 48 HA -0.14 0.24 0.87 -0.75 4.35 4.56 2fc7A13 LEU 48 HB2 -0.23 -0.06 0.14 -0.04 1.64 1.45 2fc7A13 LEU 48 HB3 -0.75 -0.04 0.05 -0.04 1.64 0.86 2fc7A13 LEU 48 HG -0.08 0.15 -0.05 -0.04 1.64 1.62 2fc7A13 LEU 48 HD13 -0.35 -0.03 -0.01 -0.04 0.93 0.50 2fc7A13 LEU 48 HD23 -0.13 0.00 0.02 -0.04 0.89 0.74 2fc7A13 ASP 49 H -0.48 0.17 0.15 -0.55 8.40 7.70 2fc7A13 ASP 49 HA -0.08 0.28 0.72 -0.75 4.63 4.79 2fc7A13 ASP 49 HB2 -0.05 -0.04 -0.16 -0.04 2.71 2.42 2fc7A13 ASP 49 HB3 -0.00 -0.00 -0.19 -0.04 2.70 2.46 2fc7A13 PHE 50 H 0.14 0.64 0.04 -0.55 8.34 8.61 2fc7A13 PHE 50 HA 0.03 -0.05 1.00 -0.75 4.62 4.85 2fc7A13 PHE 50 HB2 0.13 0.07 0.03 -0.04 3.15 3.34 2fc7A13 PHE 50 HB3 0.01 0.09 -0.21 -0.04 3.06 2.90 2fc7A13 PHE 50 HD2 0.01 0.01 -0.06 -0.04 7.28 7.19 2fc7A13 PHE 50 HE2 -0.21 0.00 -0.14 -0.04 7.38 6.98 2fc7A13 PHE 50 HZ -0.34 0.01 -0.10 -0.04 7.32 6.85 2fc7A13 CYS 51 H 0.16 0.03 0.16 -0.55 8.50 8.30 2fc7A13 CYS 51 HA 0.16 0.28 0.54 -0.75 4.58 4.80 2fc7A13 CYS 51 HB2 0.09 0.12 0.16 -0.04 2.97 3.29 2fc7A13 CYS 51 HB3 0.08 0.07 0.15 -0.04 2.97 3.23 2fc7A13 ASP 52 H 0.20 0.37 0.29 -0.55 8.40 8.71 2fc7A13 ASP 52 HA 0.53 0.09 0.36 -0.75 4.63 4.86 2fc7A13 ASP 52 HB2 0.19 0.02 0.22 -0.04 2.71 3.10 2fc7A13 ASP 52 HB3 0.13 -0.02 0.23 -0.04 2.70 3.01 2fc7A13 SER 53 H 0.10 -0.05 -0.71 -0.55 8.46 7.25 2fc7A13 SER 53 HA 0.03 0.14 0.50 -0.75 4.49 4.41 2fc7A13 SER 53 HB2 0.04 -0.00 0.08 -0.04 3.95 4.02 2fc7A13 SER 53 HB3 0.04 -0.06 0.04 -0.04 3.93 3.90 2fc7A13 CYS 54 H 0.07 0.22 0.01 -0.55 8.50 8.24 2fc7A13 CYS 54 HA -0.04 0.19 0.67 -0.75 4.58 4.65 2fc7A13 CYS 54 HB2 0.16 -0.13 0.14 -0.04 2.97 3.10 2fc7A13 CYS 54 HB3 0.06 0.06 0.15 -0.04 2.97 3.20 2fc7A13 SER 55 H -0.10 0.25 -0.81 -0.55 8.46 7.26 2fc7A13 SER 55 HA -0.56 0.06 0.32 -0.75 4.49 3.56 2fc7A13 SER 55 HB2 -2.53 -0.02 -0.04 -0.04 3.95 1.32 2fc7A13 SER 55 HB3 -0.43 -0.09 -0.08 -0.04 3.93 3.29 2fc7A13 ASP 56 H -0.24 0.17 -0.20 -0.55 8.40 7.59 2fc7A13 ASP 56 HA -0.29 0.18 0.60 -0.75 4.63 4.38 2fc7A13 ASP 56 HB2 -0.16 -0.02 0.05 -0.04 2.71 2.54 2fc7A13 ASP 56 HB3 -0.12 0.01 0.01 -0.04 2.70 2.57 2fc7A13 CYS 57 H -0.24 0.12 -0.92 -0.55 8.50 6.92 2fc7A13 CYS 57 HA -0.10 0.11 0.60 -0.75 4.58 4.44 2fc7A13 CYS 57 HB2 -0.14 0.16 0.05 -0.04 2.97 3.00 2fc7A13 CYS 57 HB3 -0.08 -0.00 -0.08 -0.04 2.97 2.76 2fc7A13 LEU 58 H -0.07 0.14 0.09 -0.55 8.37 7.99 2fc7A13 LEU 58 HA -0.13 0.23 0.91 -0.75 4.35 4.61 2fc7A13 LEU 58 HB2 -0.08 0.04 -0.04 -0.04 1.64 1.51 2fc7A13 LEU 58 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.59 2fc7A13 LEU 58 HG -0.09 -0.06 -0.12 -0.04 1.64 1.33 2fc7A13 LEU 58 HD13 -0.10 0.05 0.01 -0.04 0.93 0.85 2fc7A13 LEU 58 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2fc7A13 HIS 59 H -0.01 0.30 0.02 -0.55 8.41 8.17 2fc7A13 HIS 59 HA 0.01 0.18 0.88 -0.75 4.63 4.95 2fc7A13 HIS 59 HB2 0.06 -0.02 -0.21 -0.04 3.26 3.05 2fc7A13 HIS 59 HB3 0.31 -0.03 -0.08 -0.04 3.20 3.36 2fc7A13 HIS 59 HD2 0.05 0.03 0.01 -0.04 6.97 7.02 2fc7A13 HIS 59 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.73 2fc7A13 GLU 60 H -0.37 0.23 0.04 -0.55 8.60 7.96 2fc7A13 GLU 60 HA -0.21 0.15 0.70 -0.75 4.29 4.18 2fc7A13 GLU 60 HB2 -0.15 -0.00 0.08 -0.04 2.09 1.97 2fc7A13 GLU 60 HB3 -0.14 0.11 -0.00 -0.04 1.99 1.92 2fc7A13 GLU 60 HG2 -0.22 -0.10 -0.15 -0.04 2.34 1.83 2fc7A13 GLU 60 HG3 -0.13 0.03 -0.26 -0.04 2.34 1.93 2fc7A13 THR 61 H -0.05 0.54 0.03 -0.55 8.28 8.25 2fc7A13 THR 61 HA -0.04 0.22 0.89 -0.75 4.39 4.71 2fc7A13 THR 61 HB 0.06 -0.04 0.18 -0.04 4.32 4.48 2fc7A13 THR 61 HG23 0.18 0.03 -0.30 -0.04 1.22 1.09 2fc7A13 ASP 62 H 0.02 0.13 0.14 -0.55 8.40 8.15 2fc7A13 ASP 62 HA 0.00 0.08 0.36 -0.75 4.63 4.31 2fc7A13 ASP 62 HB2 0.03 -0.08 0.14 -0.04 2.71 2.76 2fc7A13 ASP 62 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 2fc7A13 ILE 63 H 0.05 -0.09 -0.22 -0.55 8.25 7.44 2fc7A13 ILE 63 HA 0.06 0.22 0.85 -0.75 4.18 4.56 2fc7A13 ILE 63 HB 0.10 -0.06 0.12 -0.04 1.89 2.00 2fc7A13 ILE 63 HG12 0.06 0.08 -0.10 -0.04 1.49 1.49 2fc7A13 ILE 63 HG13 0.05 -0.07 -0.05 -0.04 1.21 1.10 2fc7A13 ILE 63 HG23 0.17 0.00 -0.08 -0.04 0.93 0.98 2fc7A13 ILE 63 HD13 0.06 0.01 0.00 -0.04 0.88 0.91 2fc7A13 HIS 64 H 0.12 -0.07 0.03 -0.55 8.41 7.94 2fc7A13 HIS 64 HA -0.46 0.02 0.46 -0.75 4.63 3.90 2fc7A13 HIS 64 HB2 0.07 0.03 0.12 -0.04 3.26 3.44 2fc7A13 HIS 64 HB3 0.03 -0.11 0.03 -0.04 3.20 3.11 2fc7A13 HIS 64 HD2 0.17 -0.11 0.12 -0.04 6.97 7.11 2fc7A13 HIS 64 HE1 -0.10 -0.04 0.00 -0.04 7.75 7.57 2fc7A13 LYS 65 H -1.57 0.13 0.28 -0.55 8.42 6.70 2fc7A13 LYS 65 HA -0.37 0.15 0.82 -0.75 4.32 4.17 2fc7A13 LYS 65 HB2 -0.21 -0.09 0.06 -0.04 1.87 1.60 2fc7A13 LYS 65 HB3 -0.15 -0.15 0.20 -0.04 1.79 1.64 2fc7A13 LYS 65 HG2 -0.27 0.22 -0.67 -0.04 1.46 0.70 2fc7A13 LYS 65 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.30 2fc7A13 LYS 65 HD2 -0.08 -0.12 0.02 -0.04 1.69 1.47 2fc7A13 LYS 65 HD3 -0.16 0.02 0.14 -0.04 1.68 1.65 2fc7A13 LYS 65 HE2 -0.06 0.42 -0.18 -0.04 2.99 3.13 2fc7A13 LYS 65 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.80 2fc7A13 GLU 66 H -0.18 0.16 0.15 -0.55 8.60 8.18 2fc7A13 GLU 66 HA -0.18 0.18 0.52 -0.75 4.29 4.06 2fc7A13 GLU 66 HB2 -0.08 0.07 0.03 -0.04 2.09 2.06 2fc7A13 GLU 66 HB3 -0.11 -0.00 0.00 -0.04 1.99 1.84 2fc7A13 GLU 66 HG2 -0.09 -0.02 0.09 -0.04 2.34 2.27 2fc7A13 GLU 66 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.21 2fc7A13 ASP 67 H -0.05 -0.03 -0.07 -0.55 8.40 7.71 2fc7A13 ASP 67 HA -0.00 0.14 0.49 -0.75 4.63 4.50 2fc7A13 ASP 67 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 2fc7A13 ASP 67 HB3 0.01 -0.00 0.07 -0.04 2.70 2.74 2fc7A13 HIS 68 H 0.13 -0.08 -0.44 -0.55 8.41 7.47 2fc7A13 HIS 68 HA 0.01 -0.01 0.36 -0.75 4.63 4.24 2fc7A13 HIS 68 HB2 -0.13 0.29 0.12 -0.04 3.26 3.50 2fc7A13 HIS 68 HB3 0.15 -0.07 0.15 -0.04 3.20 3.39 2fc7A13 HIS 68 HD2 -0.05 -0.10 -0.02 -0.04 6.97 6.76 2fc7A13 HIS 68 HE1 0.09 0.06 -0.20 -0.04 7.75 7.65 2fc7A13 GLN 69 H 0.08 -0.09 0.27 -0.55 8.47 8.17 2fc7A13 GLN 69 HA 0.08 0.32 0.90 -0.75 4.36 4.91 2fc7A13 GLN 69 HB2 0.05 -0.11 0.13 -0.04 2.15 2.18 2fc7A13 GLN 69 HB3 0.09 0.08 0.07 -0.04 2.02 2.22 2fc7A13 GLN 69 HG2 0.03 0.06 -0.05 -0.04 2.40 2.40 2fc7A13 GLN 69 HG3 0.04 -0.01 0.02 -0.04 2.39 2.41 2fc7A13 GLN 69 HE21 0.06 -0.02 0.05 -0.04 6.97 7.02 2fc7A13 GLN 69 HE22 0.05 0.01 0.05 -0.04 7.69 7.76 2fc7A13 LEU 70 H 0.16 0.26 0.18 -0.55 8.37 8.42 2fc7A13 LEU 70 HA 0.22 0.11 0.75 -0.75 4.35 4.67 2fc7A13 LEU 70 HB2 0.27 0.03 -0.03 -0.04 1.64 1.87 2fc7A13 LEU 70 HB3 0.56 -0.05 -0.22 -0.04 1.64 1.89 2fc7A13 LEU 70 HG 0.07 0.01 -0.33 -0.04 1.64 1.35 2fc7A13 LEU 70 HD13 -0.26 0.02 -0.03 -0.04 0.93 0.62 2fc7A13 LEU 70 HD23 0.30 0.02 -0.23 -0.04 0.89 0.94 2fc7A13 GLU 71 H 0.24 0.50 -0.08 -0.55 8.60 8.71 2fc7A13 GLU 71 HA 0.12 0.22 0.96 -0.75 4.29 4.83 2fc7A13 GLU 71 HB2 0.11 -0.03 -0.07 -0.04 2.09 2.07 2fc7A13 GLU 71 HB3 0.18 0.12 0.19 -0.04 1.99 2.44 2fc7A13 GLU 71 HG2 0.00 -0.06 -0.33 -0.04 2.34 1.91 2fc7A13 GLU 71 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 2fc7A13 PRO 72 HA -1.55 -0.02 0.24 -0.51 4.44 2.60 2fc7A13 PRO 72 HB2 -0.43 -0.01 0.00 -0.04 2.28 1.80 2fc7A13 PRO 72 HB3 -2.56 0.03 0.01 -0.04 2.02 -0.55 2fc7A13 PRO 72 HG2 -0.22 0.02 0.15 -0.04 2.03 1.94 2fc7A13 PRO 72 HG3 -0.26 0.06 0.07 -0.04 2.03 1.86 2fc7A13 PRO 72 HD2 -0.07 0.12 0.23 -0.04 3.68 3.91 2fc7A13 PRO 72 HD3 -0.02 0.22 0.07 -0.04 3.65 3.88 2fc7A13 ILE 73 H -0.39 0.25 -0.11 -0.55 8.25 7.45 2fc7A13 ILE 73 HA -0.06 0.14 0.82 -0.75 4.18 4.33 2fc7A13 ILE 73 HB -0.25 -0.07 0.30 -0.04 1.89 1.83 2fc7A13 ILE 73 HG12 -0.07 -0.02 -0.02 -0.04 1.49 1.33 2fc7A13 ILE 73 HG13 -0.09 0.15 0.03 -0.04 1.21 1.26 2fc7A13 ILE 73 HG23 -0.07 -0.07 -0.05 -0.04 0.93 0.70 2fc7A13 ILE 73 HD13 -0.12 0.01 0.09 -0.04 0.88 0.81 2fc7A13 TYR 74 H 0.26 0.28 0.11 -0.55 8.29 8.38 2fc7A13 TYR 74 HA -0.06 0.02 0.39 -0.75 4.56 4.16 2fc7A13 TYR 74 HB2 -0.07 0.00 0.12 -0.04 3.06 3.07 2fc7A13 TYR 74 HB3 -0.06 0.01 -0.01 -0.04 2.98 2.88 2fc7A13 TYR 74 HD2 -0.14 0.01 -0.10 -0.04 7.15 6.88 2fc7A13 TYR 74 HE2 -0.14 0.01 -0.03 -0.04 6.85 6.65 2fc7A13 ARG 75 H 0.09 0.09 -0.05 -0.55 8.46 8.04 2fc7A13 ARG 75 HA 0.03 0.18 0.88 -0.75 4.34 4.67 2fc7A13 ARG 75 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.82 2fc7A13 ARG 75 HB3 -0.01 0.07 0.04 -0.04 1.80 1.87 2fc7A13 ARG 75 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 2fc7A13 ARG 75 HG3 0.01 0.12 -0.21 -0.04 1.67 1.56 2fc7A13 ARG 75 HD2 0.04 0.03 -0.13 -0.04 3.22 3.12 2fc7A13 ARG 75 HD3 0.09 -0.21 -0.23 -0.04 3.22 2.83 2fc7A13 SER 76 H -0.06 0.09 0.10 -0.55 8.46 8.06 2fc7A13 SER 76 HA 0.06 0.04 0.55 -0.75 4.49 4.39 2fc7A13 SER 76 HB2 0.05 -0.07 0.08 -0.04 3.95 3.97 2fc7A13 SER 76 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.98 2fc7A13 SER 77 H -0.04 0.07 0.19 -0.55 8.46 8.14 2fc7A13 SER 77 HA -0.01 0.10 0.56 -0.75 4.49 4.39 2fc7A13 SER 77 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 2fc7A13 SER 77 HB3 -0.03 -0.00 0.10 -0.04 3.93 3.95 2fc7A13 GLY 78 H -0.00 0.07 0.07 -0.55 8.43 8.02 2fc7A13 GLY 78 HA2 0.02 0.21 0.85 -0.51 4.01 4.58 2fc7A13 GLY 78 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 2fc7A13 PRO 79 HA 0.01 0.06 0.46 -0.51 4.44 4.46 2fc7A13 PRO 79 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 2fc7A13 PRO 79 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2fc7A13 PRO 79 HG2 0.00 0.03 0.17 -0.04 2.03 2.19 2fc7A13 PRO 79 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2fc7A13 PRO 79 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 2fc7A13 PRO 79 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2fc7A13 SER 80 H 0.01 0.28 0.25 -0.55 8.46 8.46 2fc7A13 SER 80 HA 0.00 0.08 0.75 -0.75 4.49 4.56 2fc7A13 SER 80 HB2 -0.00 -0.01 -0.27 -0.04 3.95 3.62 2fc7A13 SER 80 HB3 -0.00 0.07 0.00 -0.04 3.93 3.96 2fc7A13 SER 81 H 0.00 0.08 0.12 -0.55 8.46 8.12 2fc7A13 SER 81 HA 0.00 -0.01 0.34 -0.75 4.49 4.06 2fc7A13 SER 81 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 2fc7A13 SER 81 HB3 0.00 -0.01 0.14 -0.04 3.93 4.01 2fc7A13 GLY 82 H 0.01 0.06 0.10 -0.55 8.43 8.05 2fc7A13 GLY 82 HA2 0.01 0.30 0.72 -0.51 4.01 4.53 2fc7A13 GLY 82 HA3 0.01 0.04 0.23 -0.51 4.01 3.78