============================================================================= 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. HIS 9 0.900 9.372 -13.075 11.619 -99.200 -91.000 TYR 16 0.840 1.133 1.874 4.033 -99.200 -91.000 PHE 24 1.000 -2.829 11.101 4.086 -99.200 -91.000 TYR 31 0.840 -7.083 7.061 8.829 -99.200 -91.000 PHE 34 1.000 -5.993 2.234 4.155 -99.200 -91.000 PHE 41 1.000 -7.582 -8.238 1.713 -99.200 -91.000 PHE 59 1.000 -2.924 6.907 1.241 -99.200 -91.000 HIS 60 0.900 -3.936 11.560 -6.222 -99.200 -91.000 HIS 62 0.900 0.512 11.934 0.311 -99.200 -91.000 PHE 69 1.000 -1.466 -1.813 1.023 -99.200 -91.000 PHE 72 1.000 1.870 -2.918 5.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr7A4 GLY 1 HA2 0.01 -0.02 0.12 -0.51 4.01 3.61 2cr7A4 GLY 1 HA3 0.01 -0.09 0.18 -0.51 4.01 3.60 2cr7A4 SER 2 H 0.01 0.11 0.02 -0.55 8.46 8.04 2cr7A4 SER 2 HA 0.01 -0.01 0.35 -0.75 4.49 4.09 2cr7A4 SER 2 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2cr7A4 SER 2 HB3 0.01 -0.00 0.10 -0.04 3.93 4.00 2cr7A4 SER 3 H 0.02 0.27 0.35 -0.55 8.46 8.55 2cr7A4 SER 3 HA 0.03 0.07 0.37 -0.75 4.49 4.20 2cr7A4 SER 3 HB2 0.03 0.11 0.14 -0.04 3.95 4.18 2cr7A4 SER 3 HB3 0.03 -0.12 0.16 -0.04 3.93 3.97 2cr7A4 GLY 4 H 0.03 0.08 -0.10 -0.55 8.43 7.90 2cr7A4 GLY 4 HA2 0.05 0.15 0.68 -0.51 4.01 4.37 2cr7A4 GLY 4 HA3 0.05 0.04 0.27 -0.51 4.01 3.86 2cr7A4 SER 5 H 0.03 0.13 -0.08 -0.55 8.46 7.99 2cr7A4 SER 5 HA 0.02 -0.04 0.30 -0.75 4.49 4.02 2cr7A4 SER 5 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 2cr7A4 SER 5 HB3 0.02 0.13 -0.01 -0.04 3.93 4.03 2cr7A4 SER 6 H 0.01 0.01 0.14 -0.55 8.46 8.08 2cr7A4 SER 6 HA 0.01 0.11 0.49 -0.75 4.49 4.34 2cr7A4 SER 6 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 2cr7A4 SER 6 HB3 0.01 0.00 0.06 -0.04 3.93 3.96 2cr7A4 GLY 7 H 0.01 0.10 0.18 -0.55 8.43 8.17 2cr7A4 GLY 7 HA2 0.00 -0.00 0.41 -0.51 4.01 3.91 2cr7A4 GLY 7 HA3 0.02 -0.02 0.37 -0.51 4.01 3.87 2cr7A4 VAL 8 H 0.00 0.10 0.02 -0.55 8.24 7.82 2cr7A4 VAL 8 HA 0.05 -0.04 0.31 -0.75 4.13 3.70 2cr7A4 VAL 8 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 2cr7A4 VAL 8 HG13 0.03 0.08 0.07 -0.04 0.97 1.11 2cr7A4 VAL 8 HG23 -0.04 0.05 0.01 -0.04 0.95 0.92 2cr7A4 HIS 9 H 0.13 0.02 0.20 -0.55 8.41 8.22 2cr7A4 HIS 9 HA -0.00 0.16 0.56 -0.75 4.63 4.60 2cr7A4 HIS 9 HB2 0.01 0.07 0.16 -0.04 3.26 3.47 2cr7A4 HIS 9 HB3 0.01 -0.13 0.07 -0.04 3.20 3.11 2cr7A4 HIS 9 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.86 2cr7A4 HIS 9 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 2cr7A4 VAL 10 H -0.84 0.14 0.09 -0.55 8.24 7.08 2cr7A4 VAL 10 HA -0.06 0.31 0.81 -0.75 4.13 4.44 2cr7A4 VAL 10 HB -0.17 0.01 0.01 -0.04 2.12 1.92 2cr7A4 VAL 10 HG13 -0.28 -0.01 0.05 -0.04 0.97 0.69 2cr7A4 VAL 10 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 2cr7A4 GLU 11 H 0.09 0.10 -0.37 -0.55 8.60 7.87 2cr7A4 GLU 11 HA 0.07 0.22 0.81 -0.75 4.29 4.63 2cr7A4 GLU 11 HB2 0.25 -0.01 -0.00 -0.04 2.09 2.28 2cr7A4 GLU 11 HB3 0.13 -0.02 0.04 -0.04 1.99 2.09 2cr7A4 GLU 11 HG2 0.07 0.03 0.06 -0.04 2.34 2.46 2cr7A4 GLU 11 HG3 0.07 -0.00 -0.01 -0.04 2.34 2.36 2cr7A4 ASP 12 H 0.08 0.10 0.03 -0.55 8.40 8.05 2cr7A4 ASP 12 HA 0.06 0.16 0.90 -0.75 4.63 4.99 2cr7A4 ASP 12 HB2 0.06 -0.09 -0.04 -0.04 2.71 2.60 2cr7A4 ASP 12 HB3 0.05 0.04 -0.04 -0.04 2.70 2.71 2cr7A4 ALA 13 H 0.07 0.00 0.14 -0.55 8.40 8.06 2cr7A4 ALA 13 HA 0.20 0.31 0.88 -0.75 4.34 4.98 2cr7A4 ALA 13 HB3 0.09 0.04 -0.06 -0.04 1.41 1.44 2cr7A4 LEU 14 H 0.05 0.07 0.13 -0.55 8.37 8.08 2cr7A4 LEU 14 HA 0.02 0.17 0.56 -0.75 4.35 4.35 2cr7A4 LEU 14 HB2 0.02 0.02 0.18 -0.04 1.64 1.82 2cr7A4 LEU 14 HB3 0.04 0.08 0.09 -0.04 1.64 1.80 2cr7A4 LEU 14 HG 0.03 -0.09 0.10 -0.04 1.64 1.63 2cr7A4 LEU 14 HD13 0.00 0.01 -0.13 -0.04 0.93 0.76 2cr7A4 LEU 14 HD23 0.02 0.03 0.02 -0.04 0.89 0.93 2cr7A4 THR 15 H -0.04 0.26 -1.02 -0.55 8.28 6.93 2cr7A4 THR 15 HA -0.06 0.17 0.54 -0.75 4.39 4.28 2cr7A4 THR 15 HB -0.05 0.03 0.00 -0.04 4.32 4.26 2cr7A4 THR 15 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2cr7A4 TYR 16 H -0.72 0.26 0.01 -0.55 8.29 7.29 2cr7A4 TYR 16 HA -0.32 0.10 0.40 -0.75 4.56 3.98 2cr7A4 TYR 16 HB2 -0.99 0.06 0.02 -0.04 3.06 2.11 2cr7A4 TYR 16 HB3 -2.31 0.09 0.03 -0.04 2.98 0.75 2cr7A4 TYR 16 HD2 -0.02 0.03 -0.18 -0.04 7.15 6.94 2cr7A4 TYR 16 HE2 0.23 0.05 0.05 -0.04 6.85 7.14 2cr7A4 LEU 17 H -0.22 0.00 -0.84 -0.55 8.37 6.76 2cr7A4 LEU 17 HA -0.14 0.15 0.54 -0.75 4.35 4.15 2cr7A4 LEU 17 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 2cr7A4 LEU 17 HB3 -0.00 0.07 -0.08 -0.04 1.64 1.58 2cr7A4 LEU 17 HG 0.12 0.02 -0.04 -0.04 1.64 1.71 2cr7A4 LEU 17 HD13 0.09 0.01 -0.09 -0.04 0.93 0.89 2cr7A4 LEU 17 HD23 0.18 0.00 -0.04 -0.04 0.89 1.00 2cr7A4 ASP 18 H -0.12 0.27 -0.29 -0.55 8.40 7.71 2cr7A4 ASP 18 HA -0.04 0.09 0.44 -0.75 4.63 4.37 2cr7A4 ASP 18 HB2 -0.05 0.21 0.22 -0.04 2.71 3.05 2cr7A4 ASP 18 HB3 -0.07 0.03 0.12 -0.04 2.70 2.73 2cr7A4 GLN 19 H -0.18 0.33 -0.13 -0.55 8.47 7.95 2cr7A4 GLN 19 HA -0.12 0.05 0.35 -0.75 4.36 3.89 2cr7A4 GLN 19 HB2 -0.18 0.00 -0.02 -0.04 2.15 1.91 2cr7A4 GLN 19 HB3 -0.16 0.06 0.08 -0.04 2.02 1.97 2cr7A4 GLN 19 HG2 -0.44 -0.02 -0.08 -0.04 2.40 1.82 2cr7A4 GLN 19 HG3 -0.57 0.02 -0.01 -0.04 2.39 1.79 2cr7A4 GLN 19 HE21 -0.14 0.06 -0.03 -0.04 6.97 6.82 2cr7A4 GLN 19 HE22 -0.01 0.02 -0.06 -0.04 7.69 7.60 2cr7A4 VAL 20 H -0.37 0.28 -0.32 -0.55 8.24 7.29 2cr7A4 VAL 20 HA -0.14 -0.01 0.31 -0.75 4.13 3.53 2cr7A4 VAL 20 HB -0.60 0.01 0.07 -0.04 2.12 1.57 2cr7A4 VAL 20 HG13 -0.28 0.01 0.00 -0.04 0.97 0.67 2cr7A4 VAL 20 HG23 -0.31 -0.00 -0.11 -0.04 0.95 0.49 2cr7A4 LYS 21 H -0.04 0.30 -0.50 -0.55 8.42 7.63 2cr7A4 LYS 21 HA -0.26 0.04 0.30 -0.75 4.32 3.64 2cr7A4 LYS 21 HB2 0.11 0.03 0.11 -0.04 1.87 2.08 2cr7A4 LYS 21 HB3 -0.04 0.15 0.16 -0.04 1.79 2.02 2cr7A4 LYS 21 HG2 -0.16 0.01 -0.18 -0.04 1.46 1.09 2cr7A4 LYS 21 HG3 -0.12 -0.03 0.02 -0.04 1.46 1.28 2cr7A4 LYS 21 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2cr7A4 LYS 21 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2cr7A4 LYS 21 HE2 -0.05 -0.00 -0.08 -0.04 2.99 2.81 2cr7A4 LYS 21 HE3 -0.06 0.00 -0.04 -0.04 2.99 2.85 2cr7A4 ILE 22 H -0.07 0.42 -0.34 -0.55 8.25 7.70 2cr7A4 ILE 22 HA -0.09 0.05 0.49 -0.75 4.18 3.88 2cr7A4 ILE 22 HB -0.08 0.01 0.22 -0.04 1.89 2.00 2cr7A4 ILE 22 HG12 -0.06 -0.04 -0.02 -0.04 1.49 1.33 2cr7A4 ILE 22 HG13 -0.07 0.23 0.04 -0.04 1.21 1.37 2cr7A4 ILE 22 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2cr7A4 ILE 22 HD13 -0.06 -0.03 -0.06 -0.04 0.88 0.69 2cr7A4 ARG 23 H -0.08 0.47 0.11 -0.55 8.46 8.41 2cr7A4 ARG 23 HA -0.17 -0.02 0.35 -0.75 4.34 3.75 2cr7A4 ARG 23 HB2 -0.12 -0.01 0.10 -0.04 1.90 1.82 2cr7A4 ARG 23 HB3 0.00 0.04 0.04 -0.04 1.80 1.84 2cr7A4 ARG 23 HG2 -0.38 -0.04 -0.05 -0.04 1.67 1.16 2cr7A4 ARG 23 HG3 -0.72 0.00 -0.08 -0.04 1.67 0.83 2cr7A4 ARG 23 HD2 -0.11 -0.01 0.01 -0.04 3.22 3.07 2cr7A4 ARG 23 HD3 -0.13 -0.01 0.01 -0.04 3.22 3.04 2cr7A4 PHE 24 H 0.14 0.46 -0.67 -0.55 8.34 7.72 2cr7A4 PHE 24 HA -0.05 0.06 0.88 -0.75 4.62 4.76 2cr7A4 PHE 24 HB2 0.05 0.23 0.13 -0.04 3.15 3.51 2cr7A4 PHE 24 HB3 0.06 -0.08 0.19 -0.04 3.06 3.19 2cr7A4 PHE 24 HD2 -0.06 0.03 0.01 -0.04 7.28 7.22 2cr7A4 PHE 24 HE2 -0.29 -0.02 -0.04 -0.04 7.38 6.99 2cr7A4 PHE 24 HZ -1.10 -0.03 -0.04 -0.04 7.32 6.11 2cr7A4 GLY 25 H -0.09 0.37 -0.21 -0.55 8.43 7.96 2cr7A4 GLY 25 HA2 -0.18 0.24 0.64 -0.51 4.01 4.20 2cr7A4 GLY 25 HA3 -0.10 0.01 0.39 -0.51 4.01 3.80 2cr7A4 SER 26 H -0.05 0.15 0.03 -0.55 8.46 8.04 2cr7A4 SER 26 HA -0.02 0.20 0.69 -0.75 4.49 4.61 2cr7A4 SER 26 HB2 -0.03 0.01 0.07 -0.04 3.95 3.96 2cr7A4 SER 26 HB3 -0.01 -0.00 0.18 -0.04 3.93 4.06 2cr7A4 ASP 27 H 0.02 0.17 -0.81 -0.55 8.40 7.23 2cr7A4 ASP 27 HA 0.08 0.20 0.89 -0.75 4.63 5.05 2cr7A4 ASP 27 HB2 0.25 0.05 0.13 -0.04 2.71 3.10 2cr7A4 ASP 27 HB3 0.28 -0.17 0.13 -0.04 2.70 2.91 2cr7A4 PRO 28 HA 0.13 0.15 0.39 -0.51 4.44 4.61 2cr7A4 PRO 28 HB2 0.07 0.02 -0.05 -0.04 2.28 2.28 2cr7A4 PRO 28 HB3 0.06 0.10 0.05 -0.04 2.02 2.18 2cr7A4 PRO 28 HG2 0.05 -0.05 0.09 -0.04 2.03 2.09 2cr7A4 PRO 28 HG3 0.04 0.10 0.04 -0.04 2.03 2.17 2cr7A4 PRO 28 HD2 0.06 0.11 0.28 -0.04 3.68 4.08 2cr7A4 PRO 28 HD3 0.04 0.25 -0.40 -0.04 3.65 3.50 2cr7A4 ALA 29 H 0.09 0.19 -0.09 -0.55 8.40 8.04 2cr7A4 ALA 29 HA 0.06 0.10 0.39 -0.75 4.34 4.14 2cr7A4 ALA 29 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2cr7A4 THR 30 H 0.16 0.08 -0.25 -0.55 8.28 7.71 2cr7A4 THR 30 HA 0.05 0.10 0.49 -0.75 4.39 4.28 2cr7A4 THR 30 HB 0.33 0.07 0.09 -0.04 4.32 4.78 2cr7A4 THR 30 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 2cr7A4 TYR 31 H 0.26 0.49 -0.03 -0.55 8.29 8.45 2cr7A4 TYR 31 HA -0.01 -0.00 0.35 -0.75 4.56 4.14 2cr7A4 TYR 31 HB2 0.08 0.29 0.19 -0.04 3.06 3.59 2cr7A4 TYR 31 HB3 0.06 -0.02 0.04 -0.04 2.98 3.01 2cr7A4 TYR 31 HD2 -0.00 -0.03 -0.06 -0.04 7.15 7.02 2cr7A4 TYR 31 HE2 -0.04 -0.06 -0.21 -0.04 6.85 6.49 2cr7A4 ASN 32 H 0.14 0.48 -0.44 -0.55 8.53 8.16 2cr7A4 ASN 32 HA 0.05 -0.01 0.39 -0.75 4.76 4.44 2cr7A4 ASN 32 HB2 0.06 0.18 0.20 -0.04 2.88 3.27 2cr7A4 ASN 32 HB3 0.03 -0.07 -0.02 -0.04 2.79 2.68 2cr7A4 ASN 32 HD21 0.05 -0.04 -0.07 -0.04 7.03 6.93 2cr7A4 ASN 32 HD22 0.06 -0.06 -0.05 -0.04 7.74 7.64 2cr7A4 GLY 33 H 0.01 0.42 -0.12 -0.55 8.43 8.19 2cr7A4 GLY 33 HA2 -0.05 -0.01 0.36 -0.51 4.01 3.80 2cr7A4 GLY 33 HA3 -0.06 0.09 0.33 -0.51 4.01 3.85 2cr7A4 PHE 34 H -0.01 0.43 -0.28 -0.55 8.34 7.93 2cr7A4 PHE 34 HA -0.22 -0.03 0.36 -0.75 4.62 3.98 2cr7A4 PHE 34 HB2 -0.28 -0.01 0.07 -0.04 3.15 2.89 2cr7A4 PHE 34 HB3 -0.33 0.21 0.13 -0.04 3.06 3.03 2cr7A4 PHE 34 HD2 -0.24 0.02 -0.08 -0.04 7.28 6.93 2cr7A4 PHE 34 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 2cr7A4 PHE 34 HZ 0.30 -0.00 -0.05 -0.04 7.32 7.53 2cr7A4 LEU 35 H -0.02 0.51 -0.12 -0.55 8.37 8.19 2cr7A4 LEU 35 HA -0.11 -0.02 0.41 -0.75 4.35 3.88 2cr7A4 LEU 35 HB2 -0.02 0.22 0.23 -0.04 1.64 2.02 2cr7A4 LEU 35 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.53 2cr7A4 LEU 35 HG -0.12 0.05 0.07 -0.04 1.64 1.61 2cr7A4 LEU 35 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.91 2cr7A4 LEU 35 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2cr7A4 GLU 36 H -0.07 0.59 -0.11 -0.55 8.60 8.46 2cr7A4 GLU 36 HA -0.05 -0.02 0.38 -0.75 4.29 3.85 2cr7A4 GLU 36 HB2 -0.07 0.21 0.16 -0.04 2.09 2.35 2cr7A4 GLU 36 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.86 2cr7A4 GLU 36 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2cr7A4 GLU 36 HG3 -0.03 0.10 0.01 -0.04 2.34 2.39 2cr7A4 ILE 37 H -0.18 0.50 -0.27 -0.55 8.25 7.75 2cr7A4 ILE 37 HA -0.12 -0.00 0.43 -0.75 4.18 3.74 2cr7A4 ILE 37 HB -0.39 0.24 0.19 -0.04 1.89 1.89 2cr7A4 ILE 37 HG12 -0.15 -0.07 0.03 -0.04 1.49 1.26 2cr7A4 ILE 37 HG13 -0.15 0.11 0.04 -0.04 1.21 1.16 2cr7A4 ILE 37 HG23 -0.21 -0.04 -0.01 -0.04 0.93 0.64 2cr7A4 ILE 37 HD13 -0.21 -0.03 -0.16 -0.04 0.88 0.44 2cr7A4 MET 38 H -0.28 0.48 -0.15 -0.55 8.47 7.97 2cr7A4 MET 38 HA -0.11 -0.01 0.42 -0.75 4.52 4.07 2cr7A4 MET 38 HB2 -0.15 0.25 0.25 -0.04 2.15 2.46 2cr7A4 MET 38 HB3 -0.04 -0.05 -0.02 -0.04 2.03 1.88 2cr7A4 MET 38 HG2 -0.55 0.01 0.03 -0.04 2.63 2.08 2cr7A4 MET 38 HG3 -0.20 -0.01 0.00 -0.04 2.56 2.31 2cr7A4 MET 38 HE3 -0.13 -0.00 -0.03 -0.04 2.10 1.89 2cr7A4 LYS 39 H -0.06 0.52 -0.10 -0.55 8.42 8.23 2cr7A4 LYS 39 HA 0.00 -0.00 0.32 -0.75 4.32 3.89 2cr7A4 LYS 39 HB2 -0.03 0.20 0.13 -0.04 1.87 2.13 2cr7A4 LYS 39 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 2cr7A4 LYS 39 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2cr7A4 LYS 39 HG3 -0.04 0.21 0.09 -0.04 1.46 1.68 2cr7A4 LYS 39 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 2cr7A4 LYS 39 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2cr7A4 LYS 39 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.89 2cr7A4 LYS 39 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2cr7A4 GLU 40 H -0.02 0.36 -0.41 -0.55 8.60 7.99 2cr7A4 GLU 40 HA -0.01 0.04 0.40 -0.75 4.29 3.96 2cr7A4 GLU 40 HB2 0.00 0.27 0.16 -0.04 2.09 2.49 2cr7A4 GLU 40 HB3 0.00 -0.12 -0.00 -0.04 1.99 1.83 2cr7A4 GLU 40 HG2 -0.03 0.02 0.05 -0.04 2.34 2.35 2cr7A4 GLU 40 HG3 -0.03 0.01 0.05 -0.04 2.34 2.32 2cr7A4 PHE 41 H 0.13 0.42 -0.05 -0.55 8.34 8.28 2cr7A4 PHE 41 HA -0.03 0.03 0.41 -0.75 4.62 4.28 2cr7A4 PHE 41 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.14 2cr7A4 PHE 41 HB3 -0.03 0.09 0.10 -0.04 3.06 3.17 2cr7A4 PHE 41 HD2 -0.00 0.01 -0.20 -0.04 7.28 7.04 2cr7A4 PHE 41 HE2 0.00 -0.07 -0.15 -0.04 7.38 7.13 2cr7A4 PHE 41 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2cr7A4 LYS 42 H 0.09 0.61 -0.23 -0.55 8.42 8.33 2cr7A4 LYS 42 HA 0.03 0.05 0.51 -0.75 4.32 4.15 2cr7A4 LYS 42 HB2 0.06 -0.01 -0.02 -0.04 1.87 1.86 2cr7A4 LYS 42 HB3 0.02 0.08 0.01 -0.04 1.79 1.86 2cr7A4 LYS 42 HG2 0.02 0.00 0.12 -0.04 1.46 1.56 2cr7A4 LYS 42 HG3 0.06 -0.04 0.01 -0.04 1.46 1.46 2cr7A4 LYS 42 HD2 0.01 0.02 -0.04 -0.04 1.69 1.65 2cr7A4 LYS 42 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2cr7A4 LYS 42 HE2 0.03 0.01 -0.07 -0.04 2.99 2.91 2cr7A4 LYS 42 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2cr7A4 SER 43 H -0.02 0.35 -0.36 -0.55 8.46 7.87 2cr7A4 SER 43 HA -0.04 0.14 0.76 -0.75 4.49 4.60 2cr7A4 SER 43 HB2 -0.02 0.08 0.08 -0.04 3.95 4.05 2cr7A4 SER 43 HB3 -0.03 -0.05 0.15 -0.04 3.93 3.96 2cr7A4 GLN 44 H -0.14 0.27 -0.62 -0.55 8.47 7.43 2cr7A4 GLN 44 HA -0.23 0.08 0.29 -0.75 4.36 3.75 2cr7A4 GLN 44 HB2 -0.08 0.10 -0.16 -0.04 2.15 1.98 2cr7A4 GLN 44 HB3 -0.10 -0.05 0.17 -0.04 2.02 2.00 2cr7A4 GLN 44 HG2 -0.16 0.06 0.01 -0.04 2.40 2.27 2cr7A4 GLN 44 HG3 -0.08 0.01 -0.18 -0.04 2.39 2.10 2cr7A4 GLN 44 HE21 -0.05 0.02 -0.04 -0.04 6.97 6.85 2cr7A4 GLN 44 HE22 -0.05 -0.04 -0.00 -0.04 7.69 7.55 2cr7A4 SER 45 H -0.08 0.31 -0.54 -0.55 8.46 7.61 2cr7A4 SER 45 HA -0.04 0.09 0.56 -0.75 4.49 4.34 2cr7A4 SER 45 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 2cr7A4 SER 45 HB3 -0.02 -0.13 0.06 -0.04 3.93 3.79 2cr7A4 ILE 46 H -0.03 0.15 -0.16 -0.55 8.25 7.66 2cr7A4 ILE 46 HA -0.01 0.19 0.76 -0.75 4.18 4.37 2cr7A4 ILE 46 HB 0.04 -0.13 0.03 -0.04 1.89 1.79 2cr7A4 ILE 46 HG12 0.08 -0.08 -0.38 -0.04 1.49 1.07 2cr7A4 ILE 46 HG13 0.22 0.06 -0.41 -0.04 1.21 1.04 2cr7A4 ILE 46 HG23 0.00 0.00 -0.15 -0.04 0.93 0.75 2cr7A4 ILE 46 HD13 0.08 -0.01 -0.21 -0.04 0.88 0.70 2cr7A4 ASP 47 H 0.04 0.06 0.10 -0.55 8.40 8.05 2cr7A4 ASP 47 HA 0.01 0.32 0.84 -0.75 4.63 5.04 2cr7A4 ASP 47 HB2 0.03 -0.06 0.03 -0.04 2.71 2.67 2cr7A4 ASP 47 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 2cr7A4 THR 48 H 0.13 0.22 0.15 -0.55 8.28 8.24 2cr7A4 THR 48 HA 0.30 0.10 0.40 -0.75 4.39 4.44 2cr7A4 THR 48 HB 0.08 -0.00 0.21 -0.04 4.32 4.57 2cr7A4 THR 48 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 2cr7A4 PRO 49 HA 0.03 0.10 0.41 -0.51 4.44 4.48 2cr7A4 PRO 49 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 2cr7A4 PRO 49 HB3 0.02 0.07 0.09 -0.04 2.02 2.17 2cr7A4 PRO 49 HG2 0.03 0.03 -0.08 -0.04 2.03 1.97 2cr7A4 PRO 49 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 2cr7A4 PRO 49 HD2 0.06 -0.05 0.01 -0.04 3.68 3.66 2cr7A4 PRO 49 HD3 0.05 0.20 0.14 -0.04 3.65 4.00 2cr7A4 GLY 50 H 0.07 0.32 -1.01 -0.55 8.43 7.27 2cr7A4 GLY 50 HA2 0.01 0.15 0.67 -0.51 4.01 4.34 2cr7A4 GLY 50 HA3 0.03 -0.06 0.29 -0.51 4.01 3.76 2cr7A4 VAL 51 H 0.05 0.48 -0.01 -0.55 8.24 8.21 2cr7A4 VAL 51 HA -0.06 0.13 0.71 -0.75 4.13 4.16 2cr7A4 VAL 51 HB 0.07 0.03 0.03 -0.04 2.12 2.21 2cr7A4 VAL 51 HG13 -0.06 0.04 0.01 -0.04 0.97 0.92 2cr7A4 VAL 51 HG23 -0.16 -0.02 0.01 -0.04 0.95 0.74 2cr7A4 ILE 52 H -0.02 0.21 -0.16 -0.55 8.25 7.73 2cr7A4 ILE 52 HA -0.29 0.10 0.47 -0.75 4.18 3.71 2cr7A4 ILE 52 HB -0.01 0.04 0.03 -0.04 1.89 1.91 2cr7A4 ILE 52 HG12 0.22 0.01 -0.04 -0.04 1.49 1.65 2cr7A4 ILE 52 HG13 0.07 0.16 0.09 -0.04 1.21 1.49 2cr7A4 ILE 52 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 2cr7A4 ILE 52 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.83 2cr7A4 ARG 53 H -0.05 0.20 -0.34 -0.55 8.46 7.72 2cr7A4 ARG 53 HA -0.04 0.09 0.34 -0.75 4.34 3.97 2cr7A4 ARG 53 HB2 -0.03 0.00 0.05 -0.04 1.90 1.89 2cr7A4 ARG 53 HB3 -0.02 0.12 0.10 -0.04 1.80 1.95 2cr7A4 ARG 53 HG2 -0.04 0.09 -0.05 -0.04 1.67 1.62 2cr7A4 ARG 53 HG3 -0.04 -0.02 -0.30 -0.04 1.67 1.26 2cr7A4 ARG 53 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2cr7A4 ARG 53 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 2cr7A4 ARG 54 H -0.10 0.13 -0.59 -0.55 8.46 7.35 2cr7A4 ARG 54 HA -0.10 0.11 0.48 -0.75 4.34 4.08 2cr7A4 ARG 54 HB2 -0.14 0.10 0.15 -0.04 1.90 1.98 2cr7A4 ARG 54 HB3 -0.15 0.00 -0.01 -0.04 1.80 1.60 2cr7A4 ARG 54 HG2 -0.07 0.00 -0.01 -0.04 1.67 1.55 2cr7A4 ARG 54 HG3 -0.08 0.04 0.06 -0.04 1.67 1.65 2cr7A4 ARG 54 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.11 2cr7A4 ARG 54 HD3 -0.10 -0.01 -0.02 -0.04 3.22 3.04 2cr7A4 VAL 55 H -0.22 0.46 0.03 -0.55 8.24 7.97 2cr7A4 VAL 55 HA -0.27 -0.01 0.34 -0.75 4.13 3.44 2cr7A4 VAL 55 HB -0.39 0.08 0.07 -0.04 2.12 1.84 2cr7A4 VAL 55 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.91 2cr7A4 VAL 55 HG23 -0.27 0.05 0.08 -0.04 0.95 0.77 2cr7A4 SER 56 H -0.13 0.41 -0.59 -0.55 8.46 7.60 2cr7A4 SER 56 HA 0.04 -0.02 0.27 -0.75 4.49 4.03 2cr7A4 SER 56 HB2 -0.03 0.11 0.06 -0.04 3.95 4.05 2cr7A4 SER 56 HB3 -0.03 0.12 -0.01 -0.04 3.93 3.97 2cr7A4 GLN 57 H -0.09 0.49 -0.34 -0.55 8.47 7.98 2cr7A4 GLN 57 HA -0.03 0.05 0.52 -0.75 4.36 4.14 2cr7A4 GLN 57 HB2 -0.12 0.11 0.16 -0.04 2.15 2.25 2cr7A4 GLN 57 HB3 -0.13 -0.08 0.04 -0.04 2.02 1.82 2cr7A4 GLN 57 HG2 -0.05 0.25 0.13 -0.04 2.40 2.69 2cr7A4 GLN 57 HG3 -0.06 -0.06 0.06 -0.04 2.39 2.29 2cr7A4 GLN 57 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 2cr7A4 GLN 57 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 2cr7A4 LEU 58 H -0.21 0.40 -0.12 -0.55 8.37 7.90 2cr7A4 LEU 58 HA -0.22 0.03 0.41 -0.75 4.35 3.82 2cr7A4 LEU 58 HB2 -0.32 -0.02 0.02 -0.04 1.64 1.28 2cr7A4 LEU 58 HB3 -0.72 0.10 0.13 -0.04 1.64 1.11 2cr7A4 LEU 58 HG -0.70 -0.02 -0.19 -0.04 1.64 0.68 2cr7A4 LEU 58 HD13 -0.16 -0.04 0.07 -0.04 0.93 0.76 2cr7A4 LEU 58 HD23 -0.72 0.01 -0.06 -0.04 0.89 0.08 2cr7A4 PHE 59 H -0.13 0.64 -0.22 -0.55 8.34 8.07 2cr7A4 PHE 59 HA 0.28 0.12 0.81 -0.75 4.62 5.08 2cr7A4 PHE 59 HB2 0.10 0.09 0.10 -0.04 3.15 3.40 2cr7A4 PHE 59 HB3 0.18 -0.08 0.23 -0.04 3.06 3.34 2cr7A4 PHE 59 HD2 -0.05 0.03 -0.10 -0.04 7.28 7.12 2cr7A4 PHE 59 HE2 -0.70 -0.00 -0.08 -0.04 7.38 6.55 2cr7A4 PHE 59 HZ -0.63 0.01 -0.07 -0.04 7.32 6.60 2cr7A4 HIS 60 H 0.40 0.42 -0.67 -0.55 8.41 8.01 2cr7A4 HIS 60 HA 0.10 0.16 0.37 -0.75 4.63 4.51 2cr7A4 HIS 60 HB2 0.05 -0.07 0.08 -0.04 3.26 3.29 2cr7A4 HIS 60 HB3 0.05 0.11 0.18 -0.04 3.20 3.50 2cr7A4 HIS 60 HD2 0.03 -0.04 -0.01 -0.04 6.97 6.91 2cr7A4 HIS 60 HE1 0.10 -0.04 0.02 -0.04 7.75 7.79 2cr7A4 GLU 61 H 0.35 0.08 -0.45 -0.55 8.60 8.04 2cr7A4 GLU 61 HA -0.17 0.16 0.63 -0.75 4.29 4.16 2cr7A4 GLU 61 HB2 0.04 -0.00 0.02 -0.04 2.09 2.10 2cr7A4 GLU 61 HB3 -0.27 -0.01 0.07 -0.04 1.99 1.74 2cr7A4 GLU 61 HG2 -0.33 0.03 -0.01 -0.04 2.34 2.00 2cr7A4 GLU 61 HG3 -0.70 -0.00 -0.04 -0.04 2.34 1.56 2cr7A4 HIS 62 H 0.36 0.34 -0.47 -0.55 8.41 8.10 2cr7A4 HIS 62 HA 0.06 0.21 0.96 -0.75 4.63 5.11 2cr7A4 HIS 62 HB2 0.12 0.00 0.25 -0.04 3.26 3.59 2cr7A4 HIS 62 HB3 0.04 -0.07 0.11 -0.04 3.20 3.23 2cr7A4 HIS 62 HD2 0.37 -0.09 -0.05 -0.04 6.97 7.16 2cr7A4 HIS 62 HE1 -0.11 0.03 -0.04 -0.04 7.75 7.58 2cr7A4 PRO 63 HA 0.12 0.14 0.43 -0.51 4.44 4.63 2cr7A4 PRO 63 HB2 0.06 0.01 -0.02 -0.04 2.28 2.30 2cr7A4 PRO 63 HB3 0.06 0.11 0.07 -0.04 2.02 2.22 2cr7A4 PRO 63 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 2cr7A4 PRO 63 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 2cr7A4 PRO 63 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 2cr7A4 PRO 63 HD3 0.02 0.27 -0.34 -0.04 3.65 3.57 2cr7A4 ASP 64 H 0.10 0.16 -0.26 -0.55 8.40 7.85 2cr7A4 ASP 64 HA 0.08 0.14 0.47 -0.75 4.63 4.57 2cr7A4 ASP 64 HB2 0.07 -0.01 0.05 -0.04 2.71 2.78 2cr7A4 ASP 64 HB3 0.06 0.03 -0.01 -0.04 2.70 2.75 2cr7A4 LEU 65 H 0.15 0.24 -0.38 -0.55 8.37 7.84 2cr7A4 LEU 65 HA 0.24 0.13 0.67 -0.75 4.35 4.63 2cr7A4 LEU 65 HB2 0.04 0.17 0.16 -0.04 1.64 1.96 2cr7A4 LEU 65 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 2cr7A4 LEU 65 HG -0.05 -0.04 -0.08 -0.04 1.64 1.43 2cr7A4 LEU 65 HD13 -0.50 0.01 -0.02 -0.04 0.93 0.39 2cr7A4 LEU 65 HD23 -0.32 -0.00 -0.01 -0.04 0.89 0.52 2cr7A4 ILE 66 H 0.22 0.41 0.03 -0.55 8.25 8.36 2cr7A4 ILE 66 HA 0.22 0.03 0.30 -0.75 4.18 3.97 2cr7A4 ILE 66 HB 0.14 0.05 0.07 -0.04 1.89 2.11 2cr7A4 ILE 66 HG12 0.22 -0.06 -0.05 -0.04 1.49 1.56 2cr7A4 ILE 66 HG13 0.27 0.17 0.13 -0.04 1.21 1.74 2cr7A4 ILE 66 HG23 0.08 -0.01 -0.04 -0.04 0.93 0.92 2cr7A4 ILE 66 HD13 0.16 0.01 -0.14 -0.04 0.88 0.87 2cr7A4 VAL 67 H 0.15 0.23 -0.54 -0.55 8.24 7.52 2cr7A4 VAL 67 HA 0.09 0.10 0.47 -0.75 4.13 4.03 2cr7A4 VAL 67 HB 0.10 0.05 0.03 -0.04 2.12 2.26 2cr7A4 VAL 67 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.92 2cr7A4 VAL 67 HG23 0.07 -0.00 0.02 -0.04 0.95 0.99 2cr7A4 GLY 68 H 0.19 0.22 -0.28 -0.55 8.43 8.01 2cr7A4 GLY 68 HA2 0.14 0.05 0.44 -0.51 4.01 4.13 2cr7A4 GLY 68 HA3 0.27 0.09 0.34 -0.51 4.01 4.20 2cr7A4 PHE 69 H 0.03 0.68 -0.11 -0.55 8.34 8.39 2cr7A4 PHE 69 HA -1.09 -0.06 0.32 -0.75 4.62 3.04 2cr7A4 PHE 69 HB2 -0.53 -0.01 0.05 -0.04 3.15 2.62 2cr7A4 PHE 69 HB3 -0.14 0.18 0.03 -0.04 3.06 3.09 2cr7A4 PHE 69 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.09 2cr7A4 PHE 69 HE2 0.08 -0.01 -0.08 -0.04 7.38 7.34 2cr7A4 PHE 69 HZ -0.13 -0.01 -0.07 -0.04 7.32 7.06 2cr7A4 ASN 70 H 0.08 0.24 -0.57 -0.55 8.53 7.73 2cr7A4 ASN 70 HA -0.29 0.10 0.62 -0.75 4.76 4.43 2cr7A4 ASN 70 HB2 0.03 0.11 0.05 -0.04 2.88 3.02 2cr7A4 ASN 70 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 2cr7A4 ASN 70 HD21 0.08 0.04 0.02 -0.04 7.03 7.13 2cr7A4 ASN 70 HD22 0.11 -0.07 -0.02 -0.04 7.74 7.73 2cr7A4 ALA 71 H 0.02 0.18 -0.09 -0.55 8.40 7.96 2cr7A4 ALA 71 HA -0.01 0.01 0.43 -0.75 4.34 4.01 2cr7A4 ALA 71 HB3 0.08 -0.02 0.11 -0.04 1.41 1.54 2cr7A4 PHE 72 H 0.16 0.54 -0.12 -0.55 8.34 8.37 2cr7A4 PHE 72 HA -0.02 0.06 0.57 -0.75 4.62 4.47 2cr7A4 PHE 72 HB2 0.01 -0.10 0.02 -0.04 3.15 3.03 2cr7A4 PHE 72 HB3 0.02 -0.02 0.04 -0.04 3.06 3.06 2cr7A4 PHE 72 HD2 -0.19 0.09 -0.09 -0.04 7.28 7.05 2cr7A4 PHE 72 HE2 -0.54 0.02 0.12 -0.04 7.38 6.94 2cr7A4 PHE 72 HZ -0.24 -0.02 0.03 -0.04 7.32 7.04 2cr7A4 LEU 73 H -1.89 0.19 -0.06 -0.55 8.37 6.06 2cr7A4 LEU 73 HA -1.09 -0.04 0.38 -0.75 4.35 2.85 2cr7A4 LEU 73 HB2 -1.50 -0.06 0.19 -0.04 1.64 0.24 2cr7A4 LEU 73 HB3 -0.81 0.02 0.20 -0.04 1.64 1.01 2cr7A4 LEU 73 HG -0.36 0.21 -0.35 -0.04 1.64 1.09 2cr7A4 LEU 73 HD13 -0.39 -0.02 0.05 -0.04 0.93 0.53 2cr7A4 LEU 73 HD23 -0.32 -0.04 -0.03 -0.04 0.89 0.46 2cr7A4 PRO 74 HA -0.12 0.05 0.49 -0.51 4.44 4.35 2cr7A4 PRO 74 HB2 -0.09 -0.00 -0.05 -0.04 2.28 2.10 2cr7A4 PRO 74 HB3 -0.09 0.06 0.06 -0.04 2.02 2.00 2cr7A4 PRO 74 HG2 -0.11 0.10 0.14 -0.04 2.03 2.12 2cr7A4 PRO 74 HG3 -0.08 -0.03 0.08 -0.04 2.03 1.96 2cr7A4 PRO 74 HD2 -0.32 0.01 0.24 -0.04 3.68 3.57 2cr7A4 PRO 74 HD3 -0.20 0.14 0.21 -0.04 3.65 3.76 2cr7A4 SER 75 H -0.08 0.05 0.24 -0.55 8.46 8.12 2cr7A4 SER 75 HA -0.07 0.19 0.81 -0.75 4.49 4.66 2cr7A4 SER 75 HB2 -0.05 -0.09 0.16 -0.04 3.95 3.93 2cr7A4 SER 75 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.83 2cr7A4 GLY 76 H -0.05 -0.03 0.13 -0.55 8.43 7.94 2cr7A4 GLY 76 HA2 -0.02 0.07 0.35 -0.51 4.01 3.89 2cr7A4 GLY 76 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.79 2cr7A4 PRO 77 HA -0.02 0.17 0.32 -0.51 4.44 4.41 2cr7A4 PRO 77 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.25 2cr7A4 PRO 77 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 2cr7A4 PRO 77 HG2 -0.02 0.03 -0.00 -0.04 2.03 1.99 2cr7A4 PRO 77 HG3 -0.01 0.04 0.06 -0.04 2.03 2.07 2cr7A4 PRO 77 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2cr7A4 PRO 77 HD3 -0.02 0.15 0.17 -0.04 3.65 3.92 2cr7A4 SER 78 H -0.03 -0.00 -0.59 -0.55 8.46 7.29 2cr7A4 SER 78 HA -0.03 -0.00 0.27 -0.75 4.49 3.97 2cr7A4 SER 78 HB2 -0.07 0.01 -0.03 -0.04 3.95 3.82 2cr7A4 SER 78 HB3 -0.07 -0.05 0.03 -0.04 3.93 3.80 2cr7A4 SER 79 H -0.03 0.26 -0.57 -0.55 8.46 7.57 2cr7A4 SER 79 HA -0.01 0.05 0.56 -0.75 4.49 4.35 2cr7A4 SER 79 HB2 -0.02 0.06 -0.26 -0.04 3.95 3.69 2cr7A4 SER 79 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 2cr7A4 GLY 80 H 0.00 0.16 0.00 -0.55 8.43 8.04 2cr7A4 GLY 80 HA2 0.04 0.10 0.24 -0.51 4.01 3.89 2cr7A4 GLY 80 HA3 0.01 0.15 0.20 -0.51 4.01 3.86