============================================================================= 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 11.074 -7.825 13.986 -99.200 -91.000 TYR 16 0.840 0.880 1.523 4.942 -99.200 -91.000 PHE 24 1.000 -3.474 10.646 3.950 -99.200 -91.000 TYR 31 0.840 -7.895 6.671 8.774 -99.200 -91.000 PHE 34 1.000 -5.251 2.635 4.200 -99.200 -91.000 PHE 41 1.000 -8.813 -9.190 0.833 -99.200 -91.000 PHE 59 1.000 -3.290 6.399 1.222 -99.200 -91.000 HIS 60 0.900 -3.958 11.783 -5.958 -99.200 -91.000 HIS 62 0.900 0.552 12.061 1.030 -99.200 -91.000 PHE 69 1.000 -1.402 -1.921 0.940 -99.200 -91.000 PHE 72 1.000 3.812 -3.474 7.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr7A9 GLY 1 HA2 -0.00 -0.05 0.16 -0.51 4.01 3.61 2cr7A9 GLY 1 HA3 -0.00 -0.02 0.14 -0.51 4.01 3.62 2cr7A9 SER 2 H 0.00 0.03 0.13 -0.55 8.46 8.08 2cr7A9 SER 2 HA 0.00 0.23 0.87 -0.75 4.49 4.84 2cr7A9 SER 2 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2cr7A9 SER 2 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 2cr7A9 SER 3 H 0.00 0.08 0.18 -0.55 8.46 8.17 2cr7A9 SER 3 HA 0.01 0.19 0.59 -0.75 4.49 4.52 2cr7A9 SER 3 HB2 0.01 0.03 -0.26 -0.04 3.95 3.68 2cr7A9 SER 3 HB3 0.01 0.02 -0.07 -0.04 3.93 3.84 2cr7A9 GLY 4 H 0.01 0.16 -0.08 -0.55 8.43 7.98 2cr7A9 GLY 4 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 2cr7A9 GLY 4 HA3 0.00 0.14 0.54 -0.51 4.01 4.18 2cr7A9 SER 5 H 0.01 0.20 -0.06 -0.55 8.46 8.07 2cr7A9 SER 5 HA 0.02 0.21 0.94 -0.75 4.49 4.90 2cr7A9 SER 5 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 2cr7A9 SER 5 HB3 0.01 0.01 0.17 -0.04 3.93 4.07 2cr7A9 SER 6 H 0.03 0.39 0.02 -0.55 8.46 8.36 2cr7A9 SER 6 HA 0.04 0.08 0.45 -0.75 4.49 4.30 2cr7A9 SER 6 HB2 0.02 0.09 -0.35 -0.04 3.95 3.66 2cr7A9 SER 6 HB3 0.02 -0.00 -0.14 -0.04 3.93 3.77 2cr7A9 GLY 7 H 0.03 0.15 0.12 -0.55 8.43 8.19 2cr7A9 GLY 7 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 2cr7A9 GLY 7 HA3 0.02 0.05 0.44 -0.51 4.01 4.02 2cr7A9 VAL 8 H 0.07 0.02 -0.02 -0.55 8.24 7.77 2cr7A9 VAL 8 HA 0.15 0.05 0.43 -0.75 4.13 4.01 2cr7A9 VAL 8 HB 0.21 -0.03 0.06 -0.04 2.12 2.32 2cr7A9 VAL 8 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.93 2cr7A9 VAL 8 HG23 0.19 0.06 -0.03 -0.04 0.95 1.13 2cr7A9 HIS 9 H 0.30 0.02 0.14 -0.55 8.41 8.32 2cr7A9 HIS 9 HA 0.02 0.15 0.47 -0.75 4.63 4.52 2cr7A9 HIS 9 HB2 0.06 -0.00 0.11 -0.04 3.26 3.38 2cr7A9 HIS 9 HB3 0.03 -0.24 0.17 -0.04 3.20 3.12 2cr7A9 HIS 9 HD2 0.03 0.06 0.05 -0.04 6.97 7.06 2cr7A9 HIS 9 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2cr7A9 VAL 10 H 0.07 -0.01 0.22 -0.55 8.24 7.97 2cr7A9 VAL 10 HA -0.08 0.40 0.94 -0.75 4.13 4.64 2cr7A9 VAL 10 HB -0.03 -0.04 0.01 -0.04 2.12 2.01 2cr7A9 VAL 10 HG13 -0.11 0.04 0.08 -0.04 0.97 0.94 2cr7A9 VAL 10 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.83 2cr7A9 GLU 11 H 0.09 -0.05 0.16 -0.55 8.60 8.25 2cr7A9 GLU 11 HA 0.03 0.12 0.36 -0.75 4.29 4.04 2cr7A9 GLU 11 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 2cr7A9 GLU 11 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 2cr7A9 GLU 11 HG2 0.20 -0.11 0.10 -0.04 2.34 2.49 2cr7A9 GLU 11 HG3 0.08 0.03 -0.18 -0.04 2.34 2.23 2cr7A9 ASP 12 H 0.11 -0.02 -0.88 -0.55 8.40 7.06 2cr7A9 ASP 12 HA 0.12 0.06 0.71 -0.75 4.63 4.76 2cr7A9 ASP 12 HB2 0.24 -0.07 -0.14 -0.04 2.71 2.70 2cr7A9 ASP 12 HB3 0.11 0.01 -0.07 -0.04 2.70 2.71 2cr7A9 ALA 13 H 0.17 -0.01 0.17 -0.55 8.40 8.18 2cr7A9 ALA 13 HA 0.33 0.32 0.91 -0.75 4.34 5.14 2cr7A9 ALA 13 HB3 0.08 0.05 -0.01 -0.04 1.41 1.48 2cr7A9 LEU 14 H 0.15 0.11 0.16 -0.55 8.37 8.25 2cr7A9 LEU 14 HA 0.19 0.15 0.64 -0.75 4.35 4.57 2cr7A9 LEU 14 HB2 0.11 0.03 0.21 -0.04 1.64 1.94 2cr7A9 LEU 14 HB3 0.11 0.07 0.11 -0.04 1.64 1.90 2cr7A9 LEU 14 HG 0.09 -0.08 0.11 -0.04 1.64 1.72 2cr7A9 LEU 14 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 2cr7A9 LEU 14 HD23 0.06 0.03 0.04 -0.04 0.89 0.98 2cr7A9 THR 15 H 0.19 0.19 -0.93 -0.55 8.28 7.18 2cr7A9 THR 15 HA 0.02 0.22 0.74 -0.75 4.39 4.61 2cr7A9 THR 15 HB 0.07 -0.04 -0.09 -0.04 4.32 4.21 2cr7A9 THR 15 HG23 -0.08 0.01 -0.22 -0.04 1.22 0.89 2cr7A9 TYR 16 H -0.02 0.22 -0.03 -0.55 8.29 7.91 2cr7A9 TYR 16 HA -0.26 0.16 0.54 -0.75 4.56 4.25 2cr7A9 TYR 16 HB2 -0.81 0.09 0.04 -0.04 3.06 2.33 2cr7A9 TYR 16 HB3 -0.24 0.09 0.13 -0.04 2.98 2.92 2cr7A9 TYR 16 HD2 0.09 0.01 -0.26 -0.04 7.15 6.95 2cr7A9 TYR 16 HE2 0.19 0.03 -0.09 -0.04 6.85 6.94 2cr7A9 LEU 17 H 0.28 0.13 -0.13 -0.55 8.37 8.10 2cr7A9 LEU 17 HA 0.25 0.11 0.44 -0.75 4.35 4.39 2cr7A9 LEU 17 HB2 0.48 0.07 0.07 -0.04 1.64 2.23 2cr7A9 LEU 17 HB3 0.26 0.02 -0.01 -0.04 1.64 1.87 2cr7A9 LEU 17 HG 0.65 -0.02 0.00 -0.04 1.64 2.23 2cr7A9 LEU 17 HD13 0.29 0.02 -0.03 -0.04 0.93 1.18 2cr7A9 LEU 17 HD23 0.29 0.00 -0.30 -0.04 0.89 0.84 2cr7A9 ASP 18 H 0.04 0.13 -0.54 -0.55 8.40 7.49 2cr7A9 ASP 18 HA 0.01 0.06 0.28 -0.75 4.63 4.23 2cr7A9 ASP 18 HB2 0.01 0.14 0.10 -0.04 2.71 2.91 2cr7A9 ASP 18 HB3 -0.05 0.09 -0.07 -0.04 2.70 2.63 2cr7A9 GLN 19 H -0.18 0.23 -0.83 -0.55 8.47 7.14 2cr7A9 GLN 19 HA -0.20 0.09 0.58 -0.75 4.36 4.07 2cr7A9 GLN 19 HB2 -0.44 0.16 0.11 -0.04 2.15 1.94 2cr7A9 GLN 19 HB3 -0.30 -0.04 0.01 -0.04 2.02 1.65 2cr7A9 GLN 19 HG2 -0.18 0.01 -0.03 -0.04 2.40 2.15 2cr7A9 GLN 19 HG3 -0.25 0.03 0.04 -0.04 2.39 2.17 2cr7A9 GLN 19 HE21 -0.13 -0.02 -0.17 -0.04 6.97 6.61 2cr7A9 GLN 19 HE22 -0.11 0.00 -0.04 -0.04 7.69 7.50 2cr7A9 VAL 20 H -0.35 0.30 0.01 -0.55 8.24 7.65 2cr7A9 VAL 20 HA -0.49 -0.00 0.33 -0.75 4.13 3.22 2cr7A9 VAL 20 HB -0.27 -0.02 0.07 -0.04 2.12 1.86 2cr7A9 VAL 20 HG13 -0.58 0.00 0.08 -0.04 0.97 0.43 2cr7A9 VAL 20 HG23 0.33 0.04 -0.09 -0.04 0.95 1.18 2cr7A9 LYS 21 H -0.14 0.30 -0.67 -0.55 8.42 7.36 2cr7A9 LYS 21 HA -0.93 0.09 0.43 -0.75 4.32 3.15 2cr7A9 LYS 21 HB2 -0.13 -0.01 -0.04 -0.04 1.87 1.65 2cr7A9 LYS 21 HB3 -0.13 0.06 0.01 -0.04 1.79 1.69 2cr7A9 LYS 21 HG2 -0.21 0.03 -0.31 -0.04 1.46 0.92 2cr7A9 LYS 21 HG3 -0.54 -0.01 -0.07 -0.04 1.46 0.81 2cr7A9 LYS 21 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 2cr7A9 LYS 21 HD3 0.08 -0.03 -0.07 -0.04 1.68 1.62 2cr7A9 LYS 21 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 2cr7A9 LYS 21 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.95 2cr7A9 ILE 22 H -0.18 0.31 -0.10 -0.55 8.25 7.73 2cr7A9 ILE 22 HA -0.13 0.05 0.40 -0.75 4.18 3.74 2cr7A9 ILE 22 HB -0.15 -0.00 0.21 -0.04 1.89 1.90 2cr7A9 ILE 22 HG12 -0.08 -0.04 0.04 -0.04 1.49 1.36 2cr7A9 ILE 22 HG13 -0.11 0.08 0.14 -0.04 1.21 1.28 2cr7A9 ILE 22 HG23 -0.10 -0.02 -0.05 -0.04 0.93 0.72 2cr7A9 ILE 22 HD13 -0.08 -0.02 0.02 -0.04 0.88 0.76 2cr7A9 ARG 23 H -0.27 0.67 0.03 -0.55 8.46 8.34 2cr7A9 ARG 23 HA -0.24 0.00 0.36 -0.75 4.34 3.71 2cr7A9 ARG 23 HB2 -0.40 0.01 0.06 -0.04 1.90 1.53 2cr7A9 ARG 23 HB3 -0.77 -0.01 0.02 -0.04 1.80 1.00 2cr7A9 ARG 23 HG2 -0.67 -0.04 -0.06 -0.04 1.67 0.86 2cr7A9 ARG 23 HG3 -0.58 -0.01 -0.15 -0.04 1.67 0.89 2cr7A9 ARG 23 HD2 -0.19 -0.01 -0.00 -0.04 3.22 2.98 2cr7A9 ARG 23 HD3 -0.22 0.00 0.05 -0.04 3.22 3.01 2cr7A9 PHE 24 H -0.31 0.32 -0.44 -0.55 8.34 7.35 2cr7A9 PHE 24 HA -0.10 0.01 0.53 -0.75 4.62 4.31 2cr7A9 PHE 24 HB2 -0.14 0.36 0.21 -0.04 3.15 3.54 2cr7A9 PHE 24 HB3 -0.01 0.06 0.29 -0.04 3.06 3.36 2cr7A9 PHE 24 HD2 -0.13 0.11 0.06 -0.04 7.28 7.28 2cr7A9 PHE 24 HE2 -0.87 -0.02 -0.02 -0.04 7.38 6.43 2cr7A9 PHE 24 HZ -0.73 -0.03 -0.01 -0.04 7.32 6.51 2cr7A9 GLY 25 H -0.06 0.50 -0.87 -0.55 8.43 7.45 2cr7A9 GLY 25 HA2 -0.05 0.12 0.43 -0.51 4.01 4.00 2cr7A9 GLY 25 HA3 -0.04 0.06 0.33 -0.51 4.01 3.84 2cr7A9 SER 26 H 0.01 0.20 0.00 -0.55 8.46 8.13 2cr7A9 SER 26 HA 0.02 0.14 0.56 -0.75 4.49 4.45 2cr7A9 SER 26 HB2 0.02 0.01 0.08 -0.04 3.95 4.03 2cr7A9 SER 26 HB3 0.02 -0.01 0.17 -0.04 3.93 4.07 2cr7A9 ASP 27 H 0.08 0.19 -1.09 -0.55 8.40 7.04 2cr7A9 ASP 27 HA 0.06 0.18 0.89 -0.75 4.63 5.01 2cr7A9 ASP 27 HB2 0.25 0.00 0.07 -0.04 2.71 2.99 2cr7A9 ASP 27 HB3 0.07 -0.16 0.14 -0.04 2.70 2.70 2cr7A9 PRO 28 HA 0.13 0.18 0.47 -0.51 4.44 4.70 2cr7A9 PRO 28 HB2 0.06 0.00 -0.02 -0.04 2.28 2.28 2cr7A9 PRO 28 HB3 0.07 0.11 0.09 -0.04 2.02 2.25 2cr7A9 PRO 28 HG2 0.04 -0.04 0.07 -0.04 2.03 2.06 2cr7A9 PRO 28 HG3 0.04 0.09 0.04 -0.04 2.03 2.15 2cr7A9 PRO 28 HD2 0.04 0.11 0.13 -0.04 3.68 3.93 2cr7A9 PRO 28 HD3 0.05 0.25 -0.24 -0.04 3.65 3.67 2cr7A9 ALA 29 H 0.03 0.17 -0.13 -0.55 8.40 7.92 2cr7A9 ALA 29 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2cr7A9 ALA 29 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 2cr7A9 THR 30 H -0.06 0.12 -0.28 -0.55 8.28 7.52 2cr7A9 THR 30 HA -0.13 0.08 0.42 -0.75 4.39 4.01 2cr7A9 THR 30 HB -0.73 0.12 0.15 -0.04 4.32 3.81 2cr7A9 THR 30 HG23 -0.92 0.00 -0.07 -0.04 1.22 0.19 2cr7A9 TYR 31 H 0.02 0.38 -0.04 -0.55 8.29 8.10 2cr7A9 TYR 31 HA 0.13 0.01 0.33 -0.75 4.56 4.28 2cr7A9 TYR 31 HB2 0.11 0.19 0.18 -0.04 3.06 3.50 2cr7A9 TYR 31 HB3 0.06 0.04 0.12 -0.04 2.98 3.16 2cr7A9 TYR 31 HD2 0.18 0.00 -0.07 -0.04 7.15 7.22 2cr7A9 TYR 31 HE2 0.20 -0.03 -0.12 -0.04 6.85 6.86 2cr7A9 ASN 32 H 0.08 0.60 -0.27 -0.55 8.53 8.39 2cr7A9 ASN 32 HA -0.09 -0.01 0.36 -0.75 4.76 4.26 2cr7A9 ASN 32 HB2 -0.01 0.19 0.17 -0.04 2.88 3.19 2cr7A9 ASN 32 HB3 -0.02 -0.07 0.03 -0.04 2.79 2.68 2cr7A9 ASN 32 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.92 2cr7A9 ASN 32 HD22 0.03 -0.08 -0.16 -0.04 7.74 7.49 2cr7A9 GLY 33 H -0.03 0.48 -0.16 -0.55 8.43 8.17 2cr7A9 GLY 33 HA2 -0.06 -0.01 0.42 -0.51 4.01 3.84 2cr7A9 GLY 33 HA3 -0.07 0.10 0.34 -0.51 4.01 3.87 2cr7A9 PHE 34 H 0.07 0.50 -0.22 -0.55 8.34 8.14 2cr7A9 PHE 34 HA -0.18 0.00 0.41 -0.75 4.62 4.10 2cr7A9 PHE 34 HB2 0.12 -0.01 0.07 -0.04 3.15 3.29 2cr7A9 PHE 34 HB3 0.03 0.18 0.10 -0.04 3.06 3.33 2cr7A9 PHE 34 HD2 0.00 0.02 -0.02 -0.04 7.28 7.24 2cr7A9 PHE 34 HE2 0.11 -0.02 -0.00 -0.04 7.38 7.43 2cr7A9 PHE 34 HZ 0.46 -0.01 -0.02 -0.04 7.32 7.70 2cr7A9 LEU 35 H -0.14 0.48 -0.43 -0.55 8.37 7.73 2cr7A9 LEU 35 HA -0.29 0.07 0.76 -0.75 4.35 4.13 2cr7A9 LEU 35 HB2 -0.19 0.19 0.16 -0.04 1.64 1.76 2cr7A9 LEU 35 HB3 -0.16 -0.07 0.04 -0.04 1.64 1.40 2cr7A9 LEU 35 HG -0.65 0.10 -0.10 -0.04 1.64 0.95 2cr7A9 LEU 35 HD13 -0.42 -0.01 -0.10 -0.04 0.93 0.35 2cr7A9 LEU 35 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.59 2cr7A9 GLU 36 H -0.11 0.56 0.08 -0.55 8.60 8.58 2cr7A9 GLU 36 HA -0.07 0.04 0.47 -0.75 4.29 3.97 2cr7A9 GLU 36 HB2 -0.05 -0.03 0.12 -0.04 2.09 2.08 2cr7A9 GLU 36 HB3 -0.07 0.10 0.11 -0.04 1.99 2.10 2cr7A9 GLU 36 HG2 -0.08 0.27 0.12 -0.04 2.34 2.61 2cr7A9 GLU 36 HG3 -0.06 -0.05 -0.35 -0.04 2.34 1.83 2cr7A9 ILE 37 H -0.15 0.20 -0.67 -0.55 8.25 7.07 2cr7A9 ILE 37 HA -0.07 0.13 0.71 -0.75 4.18 4.20 2cr7A9 ILE 37 HB -0.21 0.11 0.03 -0.04 1.89 1.78 2cr7A9 ILE 37 HG12 -0.09 -0.07 -0.07 -0.04 1.49 1.22 2cr7A9 ILE 37 HG13 -0.10 0.11 -0.06 -0.04 1.21 1.12 2cr7A9 ILE 37 HG23 -0.09 -0.01 -0.00 -0.04 0.93 0.79 2cr7A9 ILE 37 HD13 -0.13 -0.06 -0.24 -0.04 0.88 0.41 2cr7A9 MET 38 H -0.21 0.25 -0.14 -0.55 8.47 7.83 2cr7A9 MET 38 HA -0.07 0.07 0.52 -0.75 4.52 4.28 2cr7A9 MET 38 HB2 -0.19 0.11 0.18 -0.04 2.15 2.21 2cr7A9 MET 38 HB3 -0.09 -0.02 0.07 -0.04 2.03 1.94 2cr7A9 MET 38 HG2 -0.43 0.00 0.09 -0.04 2.63 2.25 2cr7A9 MET 38 HG3 -0.45 0.04 0.11 -0.04 2.56 2.21 2cr7A9 MET 38 HE3 -0.10 -0.01 0.01 -0.04 2.10 1.96 2cr7A9 LYS 39 H -0.07 0.33 -0.26 -0.55 8.42 7.87 2cr7A9 LYS 39 HA -0.00 0.08 0.42 -0.75 4.32 4.06 2cr7A9 LYS 39 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 2cr7A9 LYS 39 HB3 -0.05 0.14 0.10 -0.04 1.79 1.94 2cr7A9 LYS 39 HG2 -0.04 0.12 -0.05 -0.04 1.46 1.45 2cr7A9 LYS 39 HG3 -0.02 0.00 -0.41 -0.04 1.46 0.99 2cr7A9 LYS 39 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2cr7A9 LYS 39 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.58 2cr7A9 LYS 39 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2cr7A9 LYS 39 HE3 -0.03 0.07 0.06 -0.04 2.99 3.05 2cr7A9 GLU 40 H -0.01 0.18 -0.50 -0.55 8.60 7.73 2cr7A9 GLU 40 HA -0.01 0.12 0.36 -0.75 4.29 4.01 2cr7A9 GLU 40 HB2 0.02 0.15 0.13 -0.04 2.09 2.35 2cr7A9 GLU 40 HB3 0.01 -0.08 -0.06 -0.04 1.99 1.82 2cr7A9 GLU 40 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 2cr7A9 GLU 40 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 2cr7A9 PHE 41 H 0.15 0.39 -0.12 -0.55 8.34 8.21 2cr7A9 PHE 41 HA -0.01 -0.02 0.44 -0.75 4.62 4.27 2cr7A9 PHE 41 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.15 2cr7A9 PHE 41 HB3 -0.02 0.08 0.10 -0.04 3.06 3.19 2cr7A9 PHE 41 HD2 0.00 0.02 -0.33 -0.04 7.28 6.93 2cr7A9 PHE 41 HE2 0.00 -0.12 -0.17 -0.04 7.38 7.06 2cr7A9 PHE 41 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.19 2cr7A9 LYS 42 H 0.16 0.39 -0.30 -0.55 8.42 8.12 2cr7A9 LYS 42 HA 0.10 0.01 0.39 -0.75 4.32 4.06 2cr7A9 LYS 42 HB2 0.09 0.11 0.15 -0.04 1.87 2.18 2cr7A9 LYS 42 HB3 0.03 0.10 0.05 -0.04 1.79 1.93 2cr7A9 LYS 42 HG2 0.03 -0.00 0.07 -0.04 1.46 1.52 2cr7A9 LYS 42 HG3 0.07 -0.04 0.07 -0.04 1.46 1.51 2cr7A9 LYS 42 HD2 0.03 -0.04 0.00 -0.04 1.69 1.63 2cr7A9 LYS 42 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2cr7A9 LYS 42 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 2cr7A9 LYS 42 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2cr7A9 SER 43 H -0.01 0.29 -0.65 -0.55 8.46 7.54 2cr7A9 SER 43 HA -0.04 0.11 0.72 -0.75 4.49 4.53 2cr7A9 SER 43 HB2 -0.02 0.12 0.16 -0.04 3.95 4.16 2cr7A9 SER 43 HB3 -0.03 -0.06 0.18 -0.04 3.93 3.98 2cr7A9 GLN 44 H -0.17 0.42 -0.53 -0.55 8.47 7.64 2cr7A9 GLN 44 HA -0.27 0.05 0.32 -0.75 4.36 3.70 2cr7A9 GLN 44 HB2 -0.08 0.13 -0.05 -0.04 2.15 2.11 2cr7A9 GLN 44 HB3 -0.11 -0.07 0.17 -0.04 2.02 1.97 2cr7A9 GLN 44 HG2 -0.17 0.04 0.02 -0.04 2.40 2.25 2cr7A9 GLN 44 HG3 -0.09 0.01 -0.18 -0.04 2.39 2.09 2cr7A9 GLN 44 HE21 -0.11 0.02 0.01 -0.04 6.97 6.85 2cr7A9 GLN 44 HE22 -0.06 -0.04 0.01 -0.04 7.69 7.55 2cr7A9 SER 45 H -0.10 0.34 -0.16 -0.55 8.46 7.98 2cr7A9 SER 45 HA -0.04 0.17 0.76 -0.75 4.49 4.63 2cr7A9 SER 45 HB2 -0.01 -0.22 -0.08 -0.04 3.95 3.59 2cr7A9 SER 45 HB3 -0.02 -0.07 -0.04 -0.04 3.93 3.76 2cr7A9 ILE 46 H -0.02 0.05 -0.20 -0.55 8.25 7.53 2cr7A9 ILE 46 HA 0.02 0.22 0.85 -0.75 4.18 4.52 2cr7A9 ILE 46 HB 0.09 -0.11 0.03 -0.04 1.89 1.86 2cr7A9 ILE 46 HG12 0.15 -0.12 -0.10 -0.04 1.49 1.37 2cr7A9 ILE 46 HG13 0.39 0.09 -0.21 -0.04 1.21 1.44 2cr7A9 ILE 46 HG23 0.02 0.02 -0.21 -0.04 0.93 0.73 2cr7A9 ILE 46 HD13 0.08 0.02 -0.07 -0.04 0.88 0.87 2cr7A9 ASP 47 H 0.08 0.07 0.10 -0.55 8.40 8.11 2cr7A9 ASP 47 HA 0.13 0.30 0.75 -0.75 4.63 5.05 2cr7A9 ASP 47 HB2 0.07 -0.05 0.04 -0.04 2.71 2.74 2cr7A9 ASP 47 HB3 0.08 -0.06 0.17 -0.04 2.70 2.86 2cr7A9 THR 48 H 0.20 0.20 0.15 -0.55 8.28 8.27 2cr7A9 THR 48 HA 0.06 0.12 0.41 -0.75 4.39 4.23 2cr7A9 THR 48 HB 0.08 -0.02 0.20 -0.04 4.32 4.54 2cr7A9 THR 48 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 2cr7A9 PRO 49 HA 0.05 0.13 0.39 -0.51 4.44 4.50 2cr7A9 PRO 49 HB2 0.04 0.04 0.04 -0.04 2.28 2.36 2cr7A9 PRO 49 HB3 0.04 0.08 0.09 -0.04 2.02 2.19 2cr7A9 PRO 49 HG2 0.05 0.02 -0.07 -0.04 2.03 1.99 2cr7A9 PRO 49 HG3 0.04 0.10 0.03 -0.04 2.03 2.16 2cr7A9 PRO 49 HD2 0.08 -0.08 0.05 -0.04 3.68 3.70 2cr7A9 PRO 49 HD3 0.05 0.20 0.14 -0.04 3.65 4.00 2cr7A9 GLY 50 H 0.09 0.24 -1.09 -0.55 8.43 7.12 2cr7A9 GLY 50 HA2 0.04 0.14 0.62 -0.51 4.01 4.30 2cr7A9 GLY 50 HA3 0.07 -0.02 0.27 -0.51 4.01 3.82 2cr7A9 VAL 51 H 0.07 0.51 0.03 -0.55 8.24 8.31 2cr7A9 VAL 51 HA -0.01 0.06 0.41 -0.75 4.13 3.84 2cr7A9 VAL 51 HB -0.02 0.04 0.10 -0.04 2.12 2.20 2cr7A9 VAL 51 HG13 0.05 0.05 -0.04 -0.04 0.97 0.99 2cr7A9 VAL 51 HG23 -0.08 0.01 0.01 -0.04 0.95 0.84 2cr7A9 ILE 52 H 0.05 0.10 -0.81 -0.55 8.25 7.05 2cr7A9 ILE 52 HA 0.02 0.15 0.66 -0.75 4.18 4.25 2cr7A9 ILE 52 HB 0.08 0.08 0.04 -0.04 1.89 2.05 2cr7A9 ILE 52 HG12 0.38 0.03 -0.06 -0.04 1.49 1.80 2cr7A9 ILE 52 HG13 0.17 0.06 -0.05 -0.04 1.21 1.35 2cr7A9 ILE 52 HG23 0.12 -0.00 -0.10 -0.04 0.93 0.91 2cr7A9 ILE 52 HD13 0.08 0.00 -0.07 -0.04 0.88 0.85 2cr7A9 ARG 53 H 0.02 0.32 -0.06 -0.55 8.46 8.20 2cr7A9 ARG 53 HA 0.01 0.05 0.38 -0.75 4.34 4.02 2cr7A9 ARG 53 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 2cr7A9 ARG 53 HB3 0.02 0.11 0.19 -0.04 1.80 2.08 2cr7A9 ARG 53 HG2 0.00 0.24 0.12 -0.04 1.67 1.99 2cr7A9 ARG 53 HG3 -0.01 -0.02 -0.32 -0.04 1.67 1.28 2cr7A9 ARG 53 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2cr7A9 ARG 53 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2cr7A9 ARG 54 H -0.03 0.15 -0.72 -0.55 8.46 7.30 2cr7A9 ARG 54 HA -0.06 0.13 0.59 -0.75 4.34 4.25 2cr7A9 ARG 54 HB2 -0.07 0.04 0.04 -0.04 1.90 1.87 2cr7A9 ARG 54 HB3 -0.09 0.00 -0.07 -0.04 1.80 1.61 2cr7A9 ARG 54 HG2 -0.03 -0.01 -0.08 -0.04 1.67 1.52 2cr7A9 ARG 54 HG3 -0.03 -0.00 -0.03 -0.04 1.67 1.56 2cr7A9 ARG 54 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.11 2cr7A9 ARG 54 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.09 2cr7A9 VAL 55 H -0.13 0.29 -0.17 -0.55 8.24 7.68 2cr7A9 VAL 55 HA -0.33 0.03 0.42 -0.75 4.13 3.50 2cr7A9 VAL 55 HB -0.28 0.10 0.22 -0.04 2.12 2.12 2cr7A9 VAL 55 HG13 -0.18 -0.03 -0.10 -0.04 0.97 0.62 2cr7A9 VAL 55 HG23 -0.19 -0.01 0.08 -0.04 0.95 0.79 2cr7A9 SER 56 H -0.05 0.63 -0.14 -0.55 8.46 8.34 2cr7A9 SER 56 HA 0.07 0.01 0.26 -0.75 4.49 4.07 2cr7A9 SER 56 HB2 0.05 0.03 0.03 -0.04 3.95 4.02 2cr7A9 SER 56 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 2cr7A9 GLN 57 H -0.04 0.24 -0.50 -0.55 8.47 7.62 2cr7A9 GLN 57 HA 0.01 0.05 0.43 -0.75 4.36 4.10 2cr7A9 GLN 57 HB2 -0.07 0.13 0.10 -0.04 2.15 2.27 2cr7A9 GLN 57 HB3 -0.09 -0.04 0.01 -0.04 2.02 1.85 2cr7A9 GLN 57 HG2 -0.02 0.05 0.04 -0.04 2.40 2.44 2cr7A9 GLN 57 HG3 -0.04 -0.00 0.05 -0.04 2.39 2.37 2cr7A9 GLN 57 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2cr7A9 GLN 57 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2cr7A9 LEU 58 H -0.16 0.38 -0.23 -0.55 8.37 7.81 2cr7A9 LEU 58 HA -0.13 0.02 0.42 -0.75 4.35 3.91 2cr7A9 LEU 58 HB2 -0.26 0.03 0.06 -0.04 1.64 1.43 2cr7A9 LEU 58 HB3 -0.64 0.07 0.19 -0.04 1.64 1.23 2cr7A9 LEU 58 HG -0.57 -0.03 -0.28 -0.04 1.64 0.72 2cr7A9 LEU 58 HD13 -0.13 0.01 0.10 -0.04 0.93 0.87 2cr7A9 LEU 58 HD23 -0.49 -0.01 -0.09 -0.04 0.89 0.26 2cr7A9 PHE 59 H -0.15 0.76 -0.13 -0.55 8.34 8.26 2cr7A9 PHE 59 HA 0.21 0.10 0.76 -0.75 4.62 4.93 2cr7A9 PHE 59 HB2 0.11 0.08 0.06 -0.04 3.15 3.36 2cr7A9 PHE 59 HB3 0.19 -0.07 0.22 -0.04 3.06 3.36 2cr7A9 PHE 59 HD2 0.02 0.03 -0.18 -0.04 7.28 7.11 2cr7A9 PHE 59 HE2 -0.44 0.00 -0.10 -0.04 7.38 6.80 2cr7A9 PHE 59 HZ -0.69 -0.00 -0.03 -0.04 7.32 6.55 2cr7A9 HIS 60 H 0.40 0.38 -0.84 -0.55 8.41 7.80 2cr7A9 HIS 60 HA 0.10 0.13 0.32 -0.75 4.63 4.42 2cr7A9 HIS 60 HB2 0.05 -0.07 0.05 -0.04 3.26 3.25 2cr7A9 HIS 60 HB3 0.04 0.15 0.18 -0.04 3.20 3.53 2cr7A9 HIS 60 HD2 0.03 -0.03 -0.05 -0.04 6.97 6.88 2cr7A9 HIS 60 HE1 0.07 -0.03 0.02 -0.04 7.75 7.76 2cr7A9 GLU 61 H -0.02 0.09 -0.45 -0.55 8.60 7.67 2cr7A9 GLU 61 HA -0.25 0.11 0.51 -0.75 4.29 3.90 2cr7A9 GLU 61 HB2 0.10 -0.02 0.03 -0.04 2.09 2.16 2cr7A9 GLU 61 HB3 -0.19 -0.01 0.01 -0.04 1.99 1.77 2cr7A9 GLU 61 HG2 -1.19 -0.01 -0.03 -0.04 2.34 1.07 2cr7A9 GLU 61 HG3 -0.10 -0.00 0.01 -0.04 2.34 2.20 2cr7A9 HIS 62 H 0.33 0.18 -0.33 -0.55 8.41 8.04 2cr7A9 HIS 62 HA -0.00 0.18 0.92 -0.75 4.63 4.97 2cr7A9 HIS 62 HB2 0.06 0.02 0.23 -0.04 3.26 3.53 2cr7A9 HIS 62 HB3 -0.09 -0.13 0.11 -0.04 3.20 3.05 2cr7A9 HIS 62 HD2 0.20 -0.05 -0.07 -0.04 6.97 7.00 2cr7A9 HIS 62 HE1 -0.15 0.02 -0.05 -0.04 7.75 7.53 2cr7A9 PRO 63 HA 0.12 0.14 0.42 -0.51 4.44 4.60 2cr7A9 PRO 63 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.25 2cr7A9 PRO 63 HB3 0.05 0.12 0.07 -0.04 2.02 2.22 2cr7A9 PRO 63 HG2 0.01 -0.05 0.08 -0.04 2.03 2.02 2cr7A9 PRO 63 HG3 -0.00 0.10 0.06 -0.04 2.03 2.14 2cr7A9 PRO 63 HD2 -0.04 0.06 0.31 -0.04 3.68 3.96 2cr7A9 PRO 63 HD3 -0.02 0.37 -0.28 -0.04 3.65 3.68 2cr7A9 ASP 64 H 0.04 0.21 -0.14 -0.55 8.40 7.97 2cr7A9 ASP 64 HA 0.05 0.11 0.39 -0.75 4.63 4.42 2cr7A9 ASP 64 HB2 0.01 0.05 0.10 -0.04 2.71 2.82 2cr7A9 ASP 64 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 2cr7A9 LEU 65 H 0.09 0.19 -0.43 -0.55 8.37 7.67 2cr7A9 LEU 65 HA 0.12 0.09 0.51 -0.75 4.35 4.32 2cr7A9 LEU 65 HB2 0.00 0.20 0.12 -0.04 1.64 1.92 2cr7A9 LEU 65 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 2cr7A9 LEU 65 HG -0.17 -0.05 -0.06 -0.04 1.64 1.32 2cr7A9 LEU 65 HD13 -0.68 0.00 -0.01 -0.04 0.93 0.20 2cr7A9 LEU 65 HD23 -0.45 -0.00 -0.03 -0.04 0.89 0.36 2cr7A9 ILE 66 H 0.21 0.35 -0.09 -0.55 8.25 8.17 2cr7A9 ILE 66 HA 0.28 0.02 0.31 -0.75 4.18 4.04 2cr7A9 ILE 66 HB 0.15 0.10 0.10 -0.04 1.89 2.20 2cr7A9 ILE 66 HG12 0.23 -0.06 -0.11 -0.04 1.49 1.50 2cr7A9 ILE 66 HG13 0.27 0.21 0.11 -0.04 1.21 1.77 2cr7A9 ILE 66 HG23 0.13 -0.02 -0.04 -0.04 0.93 0.96 2cr7A9 ILE 66 HD13 0.16 0.04 -0.18 -0.04 0.88 0.86 2cr7A9 VAL 67 H 0.15 0.42 -0.37 -0.55 8.24 7.89 2cr7A9 VAL 67 HA 0.12 0.07 0.53 -0.75 4.13 4.10 2cr7A9 VAL 67 HB 0.09 0.08 0.08 -0.04 2.12 2.33 2cr7A9 VAL 67 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 2cr7A9 VAL 67 HG23 0.08 0.00 -0.01 -0.04 0.95 0.98 2cr7A9 GLY 68 H 0.18 0.33 -0.20 -0.55 8.43 8.20 2cr7A9 GLY 68 HA2 0.14 0.02 0.42 -0.51 4.01 4.09 2cr7A9 GLY 68 HA3 0.22 0.06 0.34 -0.51 4.01 4.12 2cr7A9 PHE 69 H 0.32 0.40 -0.46 -0.55 8.34 8.05 2cr7A9 PHE 69 HA -0.56 -0.00 0.44 -0.75 4.62 3.74 2cr7A9 PHE 69 HB2 -0.06 -0.03 0.03 -0.04 3.15 3.06 2cr7A9 PHE 69 HB3 0.06 0.15 0.11 -0.04 3.06 3.33 2cr7A9 PHE 69 HD2 -0.21 -0.01 -0.05 -0.04 7.28 6.97 2cr7A9 PHE 69 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.24 2cr7A9 PHE 69 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.14 2cr7A9 ASN 70 H 0.17 0.27 -0.15 -0.55 8.53 8.28 2cr7A9 ASN 70 HA -0.23 0.06 0.41 -0.75 4.76 4.24 2cr7A9 ASN 70 HB2 0.07 0.02 0.18 -0.04 2.88 3.12 2cr7A9 ASN 70 HB3 0.01 0.01 -0.02 -0.04 2.79 2.74 2cr7A9 ASN 70 HD21 0.17 0.13 0.15 -0.04 7.03 7.43 2cr7A9 ASN 70 HD22 0.20 -0.10 0.03 -0.04 7.74 7.83 2cr7A9 ALA 71 H 0.04 0.39 -0.00 -0.55 8.40 8.28 2cr7A9 ALA 71 HA -0.00 0.00 0.32 -0.75 4.34 3.90 2cr7A9 ALA 71 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 2cr7A9 PHE 72 H 0.13 0.23 -0.39 -0.55 8.34 7.75 2cr7A9 PHE 72 HA -0.03 -0.07 0.36 -0.75 4.62 4.12 2cr7A9 PHE 72 HB2 0.03 -0.08 0.16 -0.04 3.15 3.22 2cr7A9 PHE 72 HB3 -0.17 0.06 0.25 -0.04 3.06 3.16 2cr7A9 PHE 72 HD2 -0.08 0.00 0.03 -0.04 7.28 7.19 2cr7A9 PHE 72 HE2 0.05 0.01 0.02 -0.04 7.38 7.43 2cr7A9 PHE 72 HZ 0.06 -0.24 -0.52 -0.04 7.32 6.58 2cr7A9 LEU 73 H -0.20 0.30 -0.01 -0.55 8.37 7.92 2cr7A9 LEU 73 HA -0.53 -0.09 0.40 -0.75 4.35 3.37 2cr7A9 LEU 73 HB2 -0.56 -0.12 0.17 -0.04 1.64 1.10 2cr7A9 LEU 73 HB3 -0.42 0.14 0.15 -0.04 1.64 1.47 2cr7A9 LEU 73 HG -0.24 0.21 -0.34 -0.04 1.64 1.23 2cr7A9 LEU 73 HD13 -0.24 -0.04 0.06 -0.04 0.93 0.67 2cr7A9 LEU 73 HD23 -0.25 -0.04 -0.05 -0.04 0.89 0.51 2cr7A9 PRO 74 HA -0.18 0.07 0.57 -0.51 4.44 4.40 2cr7A9 PRO 74 HB2 -0.11 -0.02 -0.01 -0.04 2.28 2.10 2cr7A9 PRO 74 HB3 -0.16 0.00 0.15 -0.04 2.02 1.97 2cr7A9 PRO 74 HG2 -0.14 0.02 0.14 -0.04 2.03 2.00 2cr7A9 PRO 74 HG3 -0.16 -0.00 0.09 -0.04 2.03 1.92 2cr7A9 PRO 74 HD2 -0.27 0.01 0.25 -0.04 3.68 3.62 2cr7A9 PRO 74 HD3 -0.43 0.15 0.22 -0.04 3.65 3.55 2cr7A9 SER 75 H -0.10 0.15 0.27 -0.55 8.46 8.23 2cr7A9 SER 75 HA -0.07 0.20 0.90 -0.75 4.49 4.76 2cr7A9 SER 75 HB2 -0.07 0.17 0.03 -0.04 3.95 4.04 2cr7A9 SER 75 HB3 -0.05 -0.06 0.06 -0.04 3.93 3.84 2cr7A9 GLY 76 H -0.04 0.26 0.17 -0.55 8.43 8.28 2cr7A9 GLY 76 HA2 -0.02 0.00 0.28 -0.51 4.01 3.76 2cr7A9 GLY 76 HA3 -0.03 0.14 0.72 -0.51 4.01 4.33 2cr7A9 PRO 77 HA -0.01 0.09 0.42 -0.51 4.44 4.43 2cr7A9 PRO 77 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2cr7A9 PRO 77 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2cr7A9 PRO 77 HG2 -0.01 0.02 0.06 -0.04 2.03 2.05 2cr7A9 PRO 77 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2cr7A9 PRO 77 HD2 -0.02 0.17 0.22 -0.04 3.68 4.01 2cr7A9 PRO 77 HD3 -0.02 0.12 0.19 -0.04 3.65 3.90 2cr7A9 SER 78 H -0.02 0.10 -0.28 -0.55 8.46 7.71 2cr7A9 SER 78 HA -0.00 -0.00 0.49 -0.75 4.49 4.22 2cr7A9 SER 78 HB2 -0.01 -0.03 0.00 -0.04 3.95 3.87 2cr7A9 SER 78 HB3 -0.03 0.04 -0.00 -0.04 3.93 3.91 2cr7A9 SER 79 H 0.01 0.10 0.20 -0.55 8.46 8.22 2cr7A9 SER 79 HA 0.01 0.21 0.74 -0.75 4.49 4.70 2cr7A9 SER 79 HB2 0.04 -0.05 0.19 -0.04 3.95 4.09 2cr7A9 SER 79 HB3 0.07 -0.04 0.02 -0.04 3.93 3.94 2cr7A9 GLY 80 H 0.04 0.14 0.06 -0.55 8.43 8.12 2cr7A9 GLY 80 HA2 0.05 0.05 0.11 -0.51 4.01 3.71 2cr7A9 GLY 80 HA3 0.11 0.28 0.65 -0.51 4.01 4.54