============================================================================= 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 9.906 -15.262 12.525 -99.200 -91.000 TYR 16 0.840 1.803 1.870 5.086 -99.200 -91.000 PHE 24 1.000 -3.576 11.237 3.545 -99.200 -91.000 TYR 31 0.840 -7.555 6.581 8.995 -99.200 -91.000 PHE 34 1.000 -5.961 2.271 3.768 -99.200 -91.000 PHE 41 1.000 -8.069 -8.331 1.985 -99.200 -91.000 PHE 59 1.000 -2.879 6.481 1.373 -99.200 -91.000 HIS 60 0.900 -3.564 11.680 -6.319 -99.200 -91.000 HIS 62 0.900 0.387 12.038 0.052 -99.200 -91.000 PHE 69 1.000 -0.409 -2.405 1.773 -99.200 -91.000 PHE 72 1.000 5.381 -2.395 7.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr7A12 GLY 1 HA2 0.00 -0.08 0.22 -0.51 4.01 3.65 2cr7A12 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2cr7A12 SER 2 H 0.00 0.19 0.11 -0.55 8.46 8.22 2cr7A12 SER 2 HA 0.01 0.09 0.73 -0.75 4.49 4.56 2cr7A12 SER 2 HB2 0.01 -0.04 -0.00 -0.04 3.95 3.87 2cr7A12 SER 2 HB3 0.01 0.07 0.04 -0.04 3.93 4.00 2cr7A12 SER 3 H 0.00 0.12 0.13 -0.55 8.46 8.16 2cr7A12 SER 3 HA 0.00 0.21 0.84 -0.75 4.49 4.79 2cr7A12 SER 3 HB2 0.00 0.00 -0.01 -0.04 3.95 3.91 2cr7A12 SER 3 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 2cr7A12 GLY 4 H -0.00 0.13 0.02 -0.55 8.43 8.03 2cr7A12 GLY 4 HA2 -0.01 0.05 0.44 -0.51 4.01 3.99 2cr7A12 GLY 4 HA3 -0.01 0.09 0.32 -0.51 4.01 3.91 2cr7A12 SER 5 H -0.02 0.18 0.08 -0.55 8.46 8.16 2cr7A12 SER 5 HA -0.02 0.16 0.98 -0.75 4.49 4.86 2cr7A12 SER 5 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 2cr7A12 SER 5 HB3 -0.03 0.04 -0.00 -0.04 3.93 3.90 2cr7A12 SER 6 H -0.03 0.18 0.13 -0.55 8.46 8.19 2cr7A12 SER 6 HA -0.06 0.20 0.96 -0.75 4.49 4.84 2cr7A12 SER 6 HB2 -0.04 -0.24 0.10 -0.04 3.95 3.73 2cr7A12 SER 6 HB3 -0.05 0.47 0.07 -0.04 3.93 4.39 2cr7A12 GLY 7 H -0.05 0.16 0.09 -0.55 8.43 8.07 2cr7A12 GLY 7 HA2 -0.03 0.17 0.39 -0.51 4.01 4.03 2cr7A12 GLY 7 HA3 -0.02 0.01 0.58 -0.51 4.01 4.06 2cr7A12 VAL 8 H -0.04 0.24 0.23 -0.55 8.24 8.12 2cr7A12 VAL 8 HA -0.01 0.06 0.81 -0.75 4.13 4.23 2cr7A12 VAL 8 HB -0.04 -0.11 0.05 -0.04 2.12 1.98 2cr7A12 VAL 8 HG13 -0.15 0.04 0.03 -0.04 0.97 0.86 2cr7A12 VAL 8 HG23 -0.04 0.06 0.12 -0.04 0.95 1.06 2cr7A12 HIS 9 H 0.09 0.07 0.19 -0.55 8.41 8.21 2cr7A12 HIS 9 HA -0.00 0.15 0.52 -0.75 4.63 4.55 2cr7A12 HIS 9 HB2 -0.01 0.05 0.14 -0.04 3.26 3.40 2cr7A12 HIS 9 HB3 -0.01 -0.15 0.19 -0.04 3.20 3.19 2cr7A12 HIS 9 HD2 0.00 -0.06 -0.22 -0.04 6.97 6.65 2cr7A12 HIS 9 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2cr7A12 VAL 10 H 0.14 0.01 0.10 -0.55 8.24 7.94 2cr7A12 VAL 10 HA 0.12 0.01 0.34 -0.75 4.13 3.85 2cr7A12 VAL 10 HB 0.06 0.02 0.12 -0.04 2.12 2.29 2cr7A12 VAL 10 HG13 0.04 0.00 -0.03 -0.04 0.97 0.93 2cr7A12 VAL 10 HG23 0.06 0.00 -0.10 -0.04 0.95 0.87 2cr7A12 GLU 11 H 0.06 0.09 0.11 -0.55 8.60 8.31 2cr7A12 GLU 11 HA 0.04 0.25 0.50 -0.75 4.29 4.32 2cr7A12 GLU 11 HB2 0.03 0.05 0.15 -0.04 2.09 2.28 2cr7A12 GLU 11 HB3 0.05 -0.05 0.21 -0.04 1.99 2.16 2cr7A12 GLU 11 HG2 0.05 -0.10 0.12 -0.04 2.34 2.37 2cr7A12 GLU 11 HG3 0.03 0.08 0.05 -0.04 2.34 2.47 2cr7A12 ASP 12 H 0.08 0.74 -0.48 -0.55 8.40 8.20 2cr7A12 ASP 12 HA 0.14 -0.01 0.66 -0.75 4.63 4.66 2cr7A12 ASP 12 HB2 0.10 0.13 0.05 -0.04 2.71 2.94 2cr7A12 ASP 12 HB3 0.33 -0.01 -0.04 -0.04 2.70 2.94 2cr7A12 ALA 13 H 0.13 0.11 0.17 -0.55 8.40 8.26 2cr7A12 ALA 13 HA 0.17 0.34 0.94 -0.75 4.34 5.04 2cr7A12 ALA 13 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 2cr7A12 LEU 14 H 0.09 0.22 0.18 -0.55 8.37 8.32 2cr7A12 LEU 14 HA 0.08 0.10 0.47 -0.75 4.35 4.24 2cr7A12 LEU 14 HB2 0.07 -0.01 0.11 -0.04 1.64 1.76 2cr7A12 LEU 14 HB3 0.08 0.09 0.13 -0.04 1.64 1.90 2cr7A12 LEU 14 HG 0.07 -0.04 -0.01 -0.04 1.64 1.62 2cr7A12 LEU 14 HD13 0.05 0.02 -0.02 -0.04 0.93 0.95 2cr7A12 LEU 14 HD23 0.07 0.02 0.11 -0.04 0.89 1.04 2cr7A12 THR 15 H 0.09 -0.01 -0.67 -0.55 8.28 7.14 2cr7A12 THR 15 HA 0.06 0.06 0.26 -0.75 4.39 4.02 2cr7A12 THR 15 HB 0.37 0.09 -0.16 -0.04 4.32 4.58 2cr7A12 THR 15 HG23 0.27 0.03 -0.15 -0.04 1.22 1.32 2cr7A12 TYR 16 H -0.26 0.29 -0.49 -0.55 8.29 7.28 2cr7A12 TYR 16 HA -0.23 0.14 0.60 -0.75 4.56 4.32 2cr7A12 TYR 16 HB2 -1.22 0.06 -0.02 -0.04 3.06 1.85 2cr7A12 TYR 16 HB3 -0.82 0.10 0.04 -0.04 2.98 2.26 2cr7A12 TYR 16 HD2 -0.06 0.03 -0.29 -0.04 7.15 6.78 2cr7A12 TYR 16 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.68 2cr7A12 LEU 17 H 0.07 0.09 -0.10 -0.55 8.37 7.88 2cr7A12 LEU 17 HA 0.06 0.03 0.37 -0.75 4.35 4.06 2cr7A12 LEU 17 HB2 0.14 -0.03 0.19 -0.04 1.64 1.89 2cr7A12 LEU 17 HB3 0.08 0.04 0.15 -0.04 1.64 1.86 2cr7A12 LEU 17 HG 0.16 0.01 -0.01 -0.04 1.64 1.76 2cr7A12 LEU 17 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.92 2cr7A12 LEU 17 HD23 0.28 0.01 0.00 -0.04 0.89 1.14 2cr7A12 ASP 18 H -0.02 0.51 -0.17 -0.55 8.40 8.17 2cr7A12 ASP 18 HA -0.03 -0.01 0.30 -0.75 4.63 4.14 2cr7A12 ASP 18 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2cr7A12 ASP 18 HB3 -0.05 0.14 -0.01 -0.04 2.70 2.74 2cr7A12 GLN 19 H -0.22 0.27 -0.56 -0.55 8.47 7.42 2cr7A12 GLN 19 HA -0.18 -0.00 0.35 -0.75 4.36 3.77 2cr7A12 GLN 19 HB2 -0.63 0.20 0.16 -0.04 2.15 1.84 2cr7A12 GLN 19 HB3 -0.31 -0.06 0.01 -0.04 2.02 1.62 2cr7A12 GLN 19 HG2 -0.18 0.05 0.11 -0.04 2.40 2.33 2cr7A12 GLN 19 HG3 -0.22 -0.02 0.08 -0.04 2.39 2.19 2cr7A12 GLN 19 HE21 -0.01 0.02 0.00 -0.04 6.97 6.95 2cr7A12 GLN 19 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 2cr7A12 VAL 20 H -0.42 0.39 -0.05 -0.55 8.24 7.61 2cr7A12 VAL 20 HA -0.31 -0.02 0.36 -0.75 4.13 3.40 2cr7A12 VAL 20 HB -0.11 0.11 0.14 -0.04 2.12 2.21 2cr7A12 VAL 20 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 2cr7A12 VAL 20 HG23 -0.50 -0.02 0.03 -0.04 0.95 0.42 2cr7A12 LYS 21 H -0.09 0.39 -0.23 -0.55 8.42 7.93 2cr7A12 LYS 21 HA -0.47 0.02 0.27 -0.75 4.32 3.39 2cr7A12 LYS 21 HB2 -0.13 -0.03 0.04 -0.04 1.87 1.70 2cr7A12 LYS 21 HB3 -0.15 0.06 0.10 -0.04 1.79 1.76 2cr7A12 LYS 21 HG2 -0.39 0.03 -0.15 -0.04 1.46 0.91 2cr7A12 LYS 21 HG3 -0.76 -0.03 -0.04 -0.04 1.46 0.58 2cr7A12 LYS 21 HD2 -0.11 -0.02 -0.05 -0.04 1.69 1.47 2cr7A12 LYS 21 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 2cr7A12 LYS 21 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.80 2cr7A12 LYS 21 HE3 -0.12 0.05 -0.16 -0.04 2.99 2.72 2cr7A12 ILE 22 H -0.14 0.58 -0.01 -0.55 8.25 8.13 2cr7A12 ILE 22 HA -0.11 -0.03 0.32 -0.75 4.18 3.61 2cr7A12 ILE 22 HB -0.13 0.09 0.11 -0.04 1.89 1.93 2cr7A12 ILE 22 HG12 -0.07 -0.05 0.02 -0.04 1.49 1.35 2cr7A12 ILE 22 HG13 -0.10 0.11 0.10 -0.04 1.21 1.28 2cr7A12 ILE 22 HG23 -0.08 -0.02 -0.03 -0.04 0.93 0.75 2cr7A12 ILE 22 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.61 2cr7A12 ARG 23 H -0.18 0.60 -0.33 -0.55 8.46 7.99 2cr7A12 ARG 23 HA -0.21 -0.01 0.47 -0.75 4.34 3.84 2cr7A12 ARG 23 HB2 -0.29 0.12 0.10 -0.04 1.90 1.79 2cr7A12 ARG 23 HB3 -0.45 0.02 0.15 -0.04 1.80 1.48 2cr7A12 ARG 23 HG2 -0.25 -0.02 0.04 -0.04 1.67 1.39 2cr7A12 ARG 23 HG3 -0.41 -0.05 -0.01 -0.04 1.67 1.16 2cr7A12 ARG 23 HD2 -0.47 -0.04 -0.04 -0.04 3.22 2.63 2cr7A12 ARG 23 HD3 -1.03 0.03 -0.30 -0.04 3.22 1.88 2cr7A12 PHE 24 H -0.05 0.76 0.07 -0.55 8.34 8.57 2cr7A12 PHE 24 HA -0.05 0.00 0.62 -0.75 4.62 4.43 2cr7A12 PHE 24 HB2 -0.04 0.10 0.14 -0.04 3.15 3.31 2cr7A12 PHE 24 HB3 0.02 0.16 0.29 -0.04 3.06 3.49 2cr7A12 PHE 24 HD2 -0.04 0.05 0.08 -0.04 7.28 7.33 2cr7A12 PHE 24 HE2 -0.14 -0.01 -0.01 -0.04 7.38 7.17 2cr7A12 PHE 24 HZ -0.06 0.01 -0.02 -0.04 7.32 7.21 2cr7A12 GLY 25 H -0.08 0.40 -1.02 -0.55 8.43 7.19 2cr7A12 GLY 25 HA2 -0.09 0.06 0.32 -0.51 4.01 3.79 2cr7A12 GLY 25 HA3 -0.06 0.05 0.28 -0.51 4.01 3.76 2cr7A12 SER 26 H -0.02 0.19 -0.00 -0.55 8.46 8.09 2cr7A12 SER 26 HA 0.01 0.11 0.50 -0.75 4.49 4.35 2cr7A12 SER 26 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 2cr7A12 SER 26 HB3 0.01 -0.01 0.11 -0.04 3.93 4.00 2cr7A12 ASP 27 H 0.08 0.06 -0.75 -0.55 8.40 7.24 2cr7A12 ASP 27 HA 0.10 0.18 0.90 -0.75 4.63 5.05 2cr7A12 ASP 27 HB2 0.32 0.02 0.14 -0.04 2.71 3.14 2cr7A12 ASP 27 HB3 0.31 -0.14 0.14 -0.04 2.70 2.97 2cr7A12 PRO 28 HA 0.10 0.16 0.44 -0.51 4.44 4.63 2cr7A12 PRO 28 HB2 0.06 -0.03 -0.03 -0.04 2.28 2.25 2cr7A12 PRO 28 HB3 0.05 0.11 0.08 -0.04 2.02 2.22 2cr7A12 PRO 28 HG2 0.04 -0.05 0.07 -0.04 2.03 2.05 2cr7A12 PRO 28 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 2cr7A12 PRO 28 HD2 0.06 0.08 0.27 -0.04 3.68 4.05 2cr7A12 PRO 28 HD3 0.04 0.29 -0.37 -0.04 3.65 3.57 2cr7A12 ALA 29 H 0.06 0.19 -0.16 -0.55 8.40 7.94 2cr7A12 ALA 29 HA 0.02 0.06 0.33 -0.75 4.34 4.00 2cr7A12 ALA 29 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2cr7A12 THR 30 H -0.02 0.16 -0.30 -0.55 8.28 7.57 2cr7A12 THR 30 HA -0.18 0.05 0.38 -0.75 4.39 3.89 2cr7A12 THR 30 HB -0.89 0.10 0.12 -0.04 4.32 3.60 2cr7A12 THR 30 HG23 -1.11 0.01 -0.12 -0.04 1.22 -0.05 2cr7A12 TYR 31 H 0.02 0.29 -0.10 -0.55 8.29 7.96 2cr7A12 TYR 31 HA -0.03 -0.02 0.30 -0.75 4.56 4.06 2cr7A12 TYR 31 HB2 0.02 0.16 0.15 -0.04 3.06 3.35 2cr7A12 TYR 31 HB3 0.01 0.03 0.11 -0.04 2.98 3.10 2cr7A12 TYR 31 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 2cr7A12 TYR 31 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 2cr7A12 ASN 32 H 0.10 0.65 -0.15 -0.55 8.53 8.58 2cr7A12 ASN 32 HA -0.03 -0.04 0.35 -0.75 4.76 4.29 2cr7A12 ASN 32 HB2 0.01 0.22 0.15 -0.04 2.88 3.22 2cr7A12 ASN 32 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 2cr7A12 ASN 32 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 2cr7A12 ASN 32 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 2cr7A12 GLY 33 H -0.05 0.46 -0.10 -0.55 8.43 8.19 2cr7A12 GLY 33 HA2 -0.07 -0.04 0.36 -0.51 4.01 3.75 2cr7A12 GLY 33 HA3 -0.09 0.08 0.33 -0.51 4.01 3.82 2cr7A12 PHE 34 H -0.01 0.54 -0.20 -0.55 8.34 8.11 2cr7A12 PHE 34 HA -0.21 -0.05 0.36 -0.75 4.62 3.96 2cr7A12 PHE 34 HB2 -0.19 -0.01 0.07 -0.04 3.15 2.98 2cr7A12 PHE 34 HB3 -0.25 0.18 0.12 -0.04 3.06 3.06 2cr7A12 PHE 34 HD2 -0.24 0.01 -0.06 -0.04 7.28 6.95 2cr7A12 PHE 34 HE2 -0.09 -0.02 -0.03 -0.04 7.38 7.20 2cr7A12 PHE 34 HZ -0.18 -0.01 -0.03 -0.04 7.32 7.06 2cr7A12 LEU 35 H -0.11 0.60 -0.20 -0.55 8.37 8.11 2cr7A12 LEU 35 HA -0.20 -0.02 0.48 -0.75 4.35 3.85 2cr7A12 LEU 35 HB2 -0.11 0.18 0.27 -0.04 1.64 1.95 2cr7A12 LEU 35 HB3 -0.10 -0.07 0.03 -0.04 1.64 1.46 2cr7A12 LEU 35 HG -0.34 0.16 -0.02 -0.04 1.64 1.40 2cr7A12 LEU 35 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 2cr7A12 LEU 35 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 2cr7A12 GLU 36 H -0.10 0.49 0.08 -0.55 8.60 8.53 2cr7A12 GLU 36 HA -0.07 -0.02 0.33 -0.75 4.29 3.77 2cr7A12 GLU 36 HB2 -0.08 0.13 0.11 -0.04 2.09 2.21 2cr7A12 GLU 36 HB3 -0.07 -0.01 -0.00 -0.04 1.99 1.87 2cr7A12 GLU 36 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.28 2cr7A12 GLU 36 HG3 -0.05 0.00 0.05 -0.04 2.34 2.30 2cr7A12 ILE 37 H -0.18 0.35 -0.81 -0.55 8.25 7.06 2cr7A12 ILE 37 HA -0.12 0.03 0.45 -0.75 4.18 3.79 2cr7A12 ILE 37 HB -0.38 0.29 0.17 -0.04 1.89 1.92 2cr7A12 ILE 37 HG12 -0.13 -0.06 0.01 -0.04 1.49 1.26 2cr7A12 ILE 37 HG13 -0.14 0.07 -0.02 -0.04 1.21 1.08 2cr7A12 ILE 37 HG23 -0.23 -0.05 -0.04 -0.04 0.93 0.57 2cr7A12 ILE 37 HD13 -0.16 -0.02 -0.22 -0.04 0.88 0.44 2cr7A12 MET 38 H -0.30 0.55 0.12 -0.55 8.47 8.29 2cr7A12 MET 38 HA -0.10 -0.01 0.49 -0.75 4.52 4.14 2cr7A12 MET 38 HB2 -0.12 0.02 0.09 -0.04 2.15 2.10 2cr7A12 MET 38 HB3 -0.10 -0.06 0.09 -0.04 2.03 1.92 2cr7A12 MET 38 HG2 -0.70 -0.03 0.18 -0.04 2.63 2.04 2cr7A12 MET 38 HG3 -0.39 0.11 0.31 -0.04 2.56 2.55 2cr7A12 MET 38 HE3 -0.29 -0.02 -0.00 -0.04 2.10 1.75 2cr7A12 LYS 39 H -0.09 0.58 -0.14 -0.55 8.42 8.21 2cr7A12 LYS 39 HA -0.03 -0.00 0.29 -0.75 4.32 3.82 2cr7A12 LYS 39 HB2 -0.05 0.23 0.04 -0.04 1.87 2.04 2cr7A12 LYS 39 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 2cr7A12 LYS 39 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.35 2cr7A12 LYS 39 HG3 -0.06 0.08 -0.11 -0.04 1.46 1.32 2cr7A12 LYS 39 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 2cr7A12 LYS 39 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 2cr7A12 LYS 39 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 2cr7A12 LYS 39 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2cr7A12 GLU 40 H -0.04 0.32 -0.95 -0.55 8.60 7.39 2cr7A12 GLU 40 HA -0.02 0.11 0.62 -0.75 4.29 4.24 2cr7A12 GLU 40 HB2 -0.01 0.30 0.17 -0.04 2.09 2.51 2cr7A12 GLU 40 HB3 -0.00 -0.10 -0.02 -0.04 1.99 1.83 2cr7A12 GLU 40 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.27 2cr7A12 GLU 40 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 2cr7A12 PHE 41 H 0.10 0.38 0.13 -0.55 8.34 8.40 2cr7A12 PHE 41 HA -0.03 0.11 0.57 -0.75 4.62 4.52 2cr7A12 PHE 41 HB2 -0.05 -0.03 0.03 -0.04 3.15 3.06 2cr7A12 PHE 41 HB3 -0.07 0.05 0.16 -0.04 3.06 3.16 2cr7A12 PHE 41 HD2 -0.02 0.06 -0.19 -0.04 7.28 7.09 2cr7A12 PHE 41 HE2 0.01 -0.07 -0.03 -0.04 7.38 7.25 2cr7A12 PHE 41 HZ 0.02 -0.01 0.01 -0.04 7.32 7.30 2cr7A12 LYS 42 H -0.00 0.37 -0.42 -0.55 8.42 7.81 2cr7A12 LYS 42 HA -0.23 0.14 0.71 -0.75 4.32 4.19 2cr7A12 LYS 42 HB2 -0.03 0.05 -0.03 -0.04 1.87 1.83 2cr7A12 LYS 42 HB3 -0.04 -0.02 0.02 -0.04 1.79 1.71 2cr7A12 LYS 42 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 2cr7A12 LYS 42 HG3 0.12 -0.01 -0.15 -0.04 1.46 1.38 2cr7A12 LYS 42 HD2 0.04 -0.05 -0.12 -0.04 1.69 1.52 2cr7A12 LYS 42 HD3 -0.00 -0.02 -0.40 -0.04 1.68 1.22 2cr7A12 LYS 42 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.85 2cr7A12 LYS 42 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 2cr7A12 SER 43 H -0.07 0.18 -0.33 -0.55 8.46 7.69 2cr7A12 SER 43 HA -0.07 0.16 0.72 -0.75 4.49 4.55 2cr7A12 SER 43 HB2 -0.04 0.16 0.25 -0.04 3.95 4.27 2cr7A12 SER 43 HB3 -0.04 -0.04 0.19 -0.04 3.93 4.00 2cr7A12 GLN 44 H -0.17 0.13 -0.68 -0.55 8.47 7.21 2cr7A12 GLN 44 HA -0.15 0.06 0.21 -0.75 4.36 3.73 2cr7A12 GLN 44 HB2 -0.06 0.23 -0.19 -0.04 2.15 2.08 2cr7A12 GLN 44 HB3 -0.06 -0.05 0.19 -0.04 2.02 2.06 2cr7A12 GLN 44 HG2 -0.13 0.04 -0.14 -0.04 2.40 2.13 2cr7A12 GLN 44 HG3 -0.07 -0.02 -0.10 -0.04 2.39 2.16 2cr7A12 GLN 44 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.86 2cr7A12 GLN 44 HE22 -0.05 -0.03 -0.00 -0.04 7.69 7.56 2cr7A12 SER 45 H -0.06 0.37 -0.12 -0.55 8.46 8.10 2cr7A12 SER 45 HA -0.02 0.14 0.69 -0.75 4.49 4.54 2cr7A12 SER 45 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 2cr7A12 SER 45 HB3 -0.02 -0.06 0.04 -0.04 3.93 3.86 2cr7A12 ILE 46 H 0.01 0.24 -0.04 -0.55 8.25 7.91 2cr7A12 ILE 46 HA 0.04 0.20 0.86 -0.75 4.18 4.52 2cr7A12 ILE 46 HB 0.06 -0.07 0.00 -0.04 1.89 1.84 2cr7A12 ILE 46 HG12 0.12 -0.09 -0.44 -0.04 1.49 1.03 2cr7A12 ILE 46 HG13 0.27 0.06 -0.35 -0.04 1.21 1.15 2cr7A12 ILE 46 HG23 0.01 0.01 -0.22 -0.04 0.93 0.69 2cr7A12 ILE 46 HD13 0.03 0.04 -0.19 -0.04 0.88 0.72 2cr7A12 ASP 47 H 0.08 0.10 0.09 -0.55 8.40 8.12 2cr7A12 ASP 47 HA 0.19 0.28 0.74 -0.75 4.63 5.08 2cr7A12 ASP 47 HB2 0.06 -0.03 0.03 -0.04 2.71 2.73 2cr7A12 ASP 47 HB3 0.09 -0.05 0.17 -0.04 2.70 2.86 2cr7A12 THR 48 H 0.17 0.20 0.16 -0.55 8.28 8.26 2cr7A12 THR 48 HA -0.08 0.08 0.41 -0.75 4.39 4.05 2cr7A12 THR 48 HB 0.06 0.02 0.20 -0.04 4.32 4.56 2cr7A12 THR 48 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 2cr7A12 PRO 49 HA 0.02 0.08 0.40 -0.51 4.44 4.43 2cr7A12 PRO 49 HB2 0.02 0.06 0.03 -0.04 2.28 2.35 2cr7A12 PRO 49 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 2cr7A12 PRO 49 HG2 0.03 0.03 -0.10 -0.04 2.03 1.96 2cr7A12 PRO 49 HG3 0.03 0.10 0.02 -0.04 2.03 2.14 2cr7A12 PRO 49 HD2 0.06 -0.07 -0.02 -0.04 3.68 3.61 2cr7A12 PRO 49 HD3 0.04 0.19 0.12 -0.04 3.65 3.96 2cr7A12 GLY 50 H 0.04 0.39 -1.06 -0.55 8.43 7.25 2cr7A12 GLY 50 HA2 0.01 0.15 0.62 -0.51 4.01 4.28 2cr7A12 GLY 50 HA3 0.04 -0.04 0.27 -0.51 4.01 3.76 2cr7A12 VAL 51 H -0.03 0.41 -0.05 -0.55 8.24 8.03 2cr7A12 VAL 51 HA -0.07 0.17 0.77 -0.75 4.13 4.25 2cr7A12 VAL 51 HB -0.18 0.07 0.06 -0.04 2.12 2.03 2cr7A12 VAL 51 HG13 -0.14 0.08 0.03 -0.04 0.97 0.91 2cr7A12 VAL 51 HG23 -0.23 -0.02 -0.03 -0.04 0.95 0.63 2cr7A12 ILE 52 H 0.00 0.33 0.09 -0.55 8.25 8.12 2cr7A12 ILE 52 HA 0.06 0.03 0.32 -0.75 4.18 3.84 2cr7A12 ILE 52 HB 0.05 0.02 0.04 -0.04 1.89 1.96 2cr7A12 ILE 52 HG12 0.13 0.06 0.00 -0.04 1.49 1.64 2cr7A12 ILE 52 HG13 0.29 -0.04 0.05 -0.04 1.21 1.46 2cr7A12 ILE 52 HG23 0.09 0.02 -0.12 -0.04 0.93 0.88 2cr7A12 ILE 52 HD13 0.04 -0.03 0.02 -0.04 0.88 0.88 2cr7A12 ARG 53 H 0.01 0.15 -0.62 -0.55 8.46 7.45 2cr7A12 ARG 53 HA 0.02 0.06 0.32 -0.75 4.34 3.99 2cr7A12 ARG 53 HB2 0.00 -0.00 0.03 -0.04 1.90 1.89 2cr7A12 ARG 53 HB3 0.01 0.13 0.02 -0.04 1.80 1.92 2cr7A12 ARG 53 HG2 -0.02 0.09 -0.13 -0.04 1.67 1.57 2cr7A12 ARG 53 HG3 -0.02 -0.02 -0.40 -0.04 1.67 1.19 2cr7A12 ARG 53 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2cr7A12 ARG 53 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2cr7A12 ARG 54 H -0.03 0.32 -0.34 -0.55 8.46 7.85 2cr7A12 ARG 54 HA -0.05 0.07 0.53 -0.75 4.34 4.14 2cr7A12 ARG 54 HB2 -0.09 0.14 0.25 -0.04 1.90 2.16 2cr7A12 ARG 54 HB3 -0.10 -0.04 -0.01 -0.04 1.80 1.61 2cr7A12 ARG 54 HG2 -0.05 -0.00 0.01 -0.04 1.67 1.59 2cr7A12 ARG 54 HG3 -0.07 0.04 0.07 -0.04 1.67 1.67 2cr7A12 ARG 54 HD2 -0.08 -0.00 -0.01 -0.04 3.22 3.08 2cr7A12 ARG 54 HD3 -0.07 -0.05 0.03 -0.04 3.22 3.10 2cr7A12 VAL 55 H -0.06 0.55 0.04 -0.55 8.24 8.22 2cr7A12 VAL 55 HA -0.12 -0.03 0.30 -0.75 4.13 3.53 2cr7A12 VAL 55 HB 0.02 0.10 -0.00 -0.04 2.12 2.20 2cr7A12 VAL 55 HG13 0.23 -0.02 -0.04 -0.04 0.97 1.10 2cr7A12 VAL 55 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 2cr7A12 SER 56 H 0.02 0.35 -0.80 -0.55 8.46 7.48 2cr7A12 SER 56 HA 0.12 -0.02 0.28 -0.75 4.49 4.12 2cr7A12 SER 56 HB2 0.07 0.10 0.05 -0.04 3.95 4.12 2cr7A12 SER 56 HB3 0.04 0.17 0.06 -0.04 3.93 4.15 2cr7A12 GLN 57 H -0.01 0.41 -0.07 -0.55 8.47 8.25 2cr7A12 GLN 57 HA 0.03 0.03 0.43 -0.75 4.36 4.09 2cr7A12 GLN 57 HB2 -0.06 0.11 0.20 -0.04 2.15 2.36 2cr7A12 GLN 57 HB3 -0.10 -0.05 -0.00 -0.04 2.02 1.83 2cr7A12 GLN 57 HG2 -0.02 0.12 0.10 -0.04 2.40 2.57 2cr7A12 GLN 57 HG3 -0.05 -0.04 0.04 -0.04 2.39 2.31 2cr7A12 GLN 57 HE21 -0.09 -0.01 0.02 -0.04 6.97 6.84 2cr7A12 GLN 57 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.60 2cr7A12 LEU 58 H -0.12 0.47 -0.16 -0.55 8.37 8.01 2cr7A12 LEU 58 HA -0.16 0.01 0.34 -0.75 4.35 3.78 2cr7A12 LEU 58 HB2 -0.30 -0.00 -0.01 -0.04 1.64 1.29 2cr7A12 LEU 58 HB3 -0.71 0.08 0.11 -0.04 1.64 1.07 2cr7A12 LEU 58 HG -0.92 -0.01 -0.24 -0.04 1.64 0.43 2cr7A12 LEU 58 HD13 -0.25 0.00 0.01 -0.04 0.93 0.66 2cr7A12 LEU 58 HD23 -0.74 -0.01 -0.06 -0.04 0.89 0.03 2cr7A12 PHE 59 H -0.21 0.57 -0.15 -0.55 8.34 7.99 2cr7A12 PHE 59 HA 0.28 0.08 0.68 -0.75 4.62 4.91 2cr7A12 PHE 59 HB2 0.14 0.10 0.11 -0.04 3.15 3.45 2cr7A12 PHE 59 HB3 0.17 -0.08 0.21 -0.04 3.06 3.32 2cr7A12 PHE 59 HD2 0.12 0.04 -0.08 -0.04 7.28 7.32 2cr7A12 PHE 59 HE2 -0.40 -0.01 -0.07 -0.04 7.38 6.85 2cr7A12 PHE 59 HZ -0.57 -0.02 -0.06 -0.04 7.32 6.64 2cr7A12 HIS 60 H 0.42 0.51 -0.89 -0.55 8.41 7.91 2cr7A12 HIS 60 HA 0.12 0.14 0.35 -0.75 4.63 4.48 2cr7A12 HIS 60 HB2 0.06 -0.09 0.05 -0.04 3.26 3.24 2cr7A12 HIS 60 HB3 0.06 0.14 0.25 -0.04 3.20 3.60 2cr7A12 HIS 60 HD2 0.13 0.30 0.11 -0.04 6.97 7.46 2cr7A12 HIS 60 HE1 0.04 -0.04 0.00 -0.04 7.75 7.71 2cr7A12 GLU 61 H -0.48 0.17 -0.21 -0.55 8.60 7.53 2cr7A12 GLU 61 HA -0.30 0.08 0.41 -0.75 4.29 3.73 2cr7A12 GLU 61 HB2 -0.12 -0.00 0.04 -0.04 2.09 1.97 2cr7A12 GLU 61 HB3 -0.35 -0.01 0.07 -0.04 1.99 1.65 2cr7A12 GLU 61 HG2 -0.25 0.00 0.05 -0.04 2.34 2.10 2cr7A12 GLU 61 HG3 -1.18 -0.00 0.02 -0.04 2.34 1.13 2cr7A12 HIS 62 H 0.27 0.38 -0.81 -0.55 8.41 7.71 2cr7A12 HIS 62 HA 0.01 0.18 0.97 -0.75 4.63 5.03 2cr7A12 HIS 62 HB2 0.13 0.01 0.25 -0.04 3.26 3.61 2cr7A12 HIS 62 HB3 -0.02 -0.11 0.12 -0.04 3.20 3.15 2cr7A12 HIS 62 HD2 -0.13 -0.02 -0.01 -0.04 6.97 6.77 2cr7A12 HIS 62 HE1 0.14 0.01 -0.04 -0.04 7.75 7.81 2cr7A12 PRO 63 HA 0.12 0.14 0.44 -0.51 4.44 4.63 2cr7A12 PRO 63 HB2 0.05 0.00 -0.01 -0.04 2.28 2.29 2cr7A12 PRO 63 HB3 0.06 0.11 0.10 -0.04 2.02 2.24 2cr7A12 PRO 63 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 2cr7A12 PRO 63 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 2cr7A12 PRO 63 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2cr7A12 PRO 63 HD3 -0.01 0.31 -0.23 -0.04 3.65 3.68 2cr7A12 ASP 64 H 0.07 0.17 -0.24 -0.55 8.40 7.85 2cr7A12 ASP 64 HA 0.07 0.13 0.44 -0.75 4.63 4.52 2cr7A12 ASP 64 HB2 0.04 0.00 -0.00 -0.04 2.71 2.71 2cr7A12 ASP 64 HB3 0.04 0.04 0.04 -0.04 2.70 2.78 2cr7A12 LEU 65 H 0.11 0.21 -0.30 -0.55 8.37 7.85 2cr7A12 LEU 65 HA 0.16 0.09 0.54 -0.75 4.35 4.39 2cr7A12 LEU 65 HB2 0.00 0.16 0.15 -0.04 1.64 1.92 2cr7A12 LEU 65 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 2cr7A12 LEU 65 HG -0.11 -0.03 -0.05 -0.04 1.64 1.41 2cr7A12 LEU 65 HD13 -0.46 0.01 -0.00 -0.04 0.93 0.44 2cr7A12 LEU 65 HD23 -0.33 -0.01 -0.03 -0.04 0.89 0.48 2cr7A12 ILE 66 H 0.19 0.40 -0.05 -0.55 8.25 8.24 2cr7A12 ILE 66 HA 0.25 0.01 0.29 -0.75 4.18 3.97 2cr7A12 ILE 66 HB 0.15 0.06 0.08 -0.04 1.89 2.14 2cr7A12 ILE 66 HG12 0.27 -0.03 -0.09 -0.04 1.49 1.60 2cr7A12 ILE 66 HG13 0.29 0.17 0.09 -0.04 1.21 1.71 2cr7A12 ILE 66 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.89 2cr7A12 ILE 66 HD13 0.18 0.04 -0.15 -0.04 0.88 0.91 2cr7A12 VAL 67 H 0.13 0.33 -0.42 -0.55 8.24 7.73 2cr7A12 VAL 67 HA 0.09 0.07 0.49 -0.75 4.13 4.02 2cr7A12 VAL 67 HB 0.08 0.06 0.06 -0.04 2.12 2.28 2cr7A12 VAL 67 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 2cr7A12 VAL 67 HG23 0.07 -0.02 0.01 -0.04 0.95 0.97 2cr7A12 GLY 68 H 0.15 0.26 -0.29 -0.55 8.43 8.01 2cr7A12 GLY 68 HA2 0.14 0.02 0.37 -0.51 4.01 4.03 2cr7A12 GLY 68 HA3 0.25 0.04 0.34 -0.51 4.01 4.13 2cr7A12 PHE 69 H 0.16 0.56 -0.18 -0.55 8.34 8.33 2cr7A12 PHE 69 HA -0.61 -0.03 0.34 -0.75 4.62 3.57 2cr7A12 PHE 69 HB2 -0.65 -0.02 0.05 -0.04 3.15 2.48 2cr7A12 PHE 69 HB3 -0.11 0.09 0.10 -0.04 3.06 3.09 2cr7A12 PHE 69 HD2 -0.36 -0.00 -0.03 -0.04 7.28 6.85 2cr7A12 PHE 69 HE2 -0.08 -0.03 -0.04 -0.04 7.38 7.18 2cr7A12 PHE 69 HZ -0.11 -0.02 -0.03 -0.04 7.32 7.12 2cr7A12 ASN 70 H 0.13 0.28 -0.11 -0.55 8.53 8.28 2cr7A12 ASN 70 HA -0.30 -0.05 0.29 -0.75 4.76 3.94 2cr7A12 ASN 70 HB2 0.02 0.08 0.12 -0.04 2.88 3.05 2cr7A12 ASN 70 HB3 -0.02 0.00 -0.02 -0.04 2.79 2.71 2cr7A12 ASN 70 HD21 0.06 -0.01 0.01 -0.04 7.03 7.04 2cr7A12 ASN 70 HD22 0.10 -0.06 -0.02 -0.04 7.74 7.72 2cr7A12 ALA 71 H -0.02 0.35 -0.23 -0.55 8.40 7.96 2cr7A12 ALA 71 HA -0.05 -0.00 0.33 -0.75 4.34 3.86 2cr7A12 ALA 71 HB3 0.00 -0.00 0.07 -0.04 1.41 1.43 2cr7A12 PHE 72 H 0.06 0.54 -0.07 -0.55 8.34 8.32 2cr7A12 PHE 72 HA -0.05 -0.12 0.38 -0.75 4.62 4.07 2cr7A12 PHE 72 HB2 -0.08 0.18 0.17 -0.04 3.15 3.37 2cr7A12 PHE 72 HB3 -0.23 -0.10 0.19 -0.04 3.06 2.88 2cr7A12 PHE 72 HD2 0.06 0.06 -0.15 -0.04 7.28 7.22 2cr7A12 PHE 72 HE2 0.09 0.04 -0.16 -0.04 7.38 7.30 2cr7A12 PHE 72 HZ 0.08 -0.11 -0.17 -0.04 7.32 7.08 2cr7A12 LEU 73 H -0.25 0.45 -0.03 -0.55 8.37 8.00 2cr7A12 LEU 73 HA -0.04 -0.11 0.38 -0.75 4.35 3.82 2cr7A12 LEU 73 HB2 -0.37 0.34 0.08 -0.04 1.64 1.65 2cr7A12 LEU 73 HB3 -0.18 -0.12 -0.03 -0.04 1.64 1.26 2cr7A12 LEU 73 HG -1.09 -0.03 0.00 -0.04 1.64 0.48 2cr7A12 LEU 73 HD13 -0.57 -0.03 -0.04 -0.04 0.93 0.25 2cr7A12 LEU 73 HD23 -0.07 -0.04 0.06 -0.04 0.89 0.80 2cr7A12 PRO 74 HA -0.04 -0.06 0.59 -0.51 4.44 4.42 2cr7A12 PRO 74 HB2 -0.02 0.01 0.01 -0.04 2.28 2.25 2cr7A12 PRO 74 HB3 -0.01 0.09 0.20 -0.04 2.02 2.26 2cr7A12 PRO 74 HG2 0.00 -0.07 0.15 -0.04 2.03 2.06 2cr7A12 PRO 74 HG3 0.03 0.02 0.10 -0.04 2.03 2.13 2cr7A12 PRO 74 HD2 -0.02 -0.01 0.26 -0.04 3.68 3.88 2cr7A12 PRO 74 HD3 0.06 0.18 0.22 -0.04 3.65 4.07 2cr7A12 SER 75 H -0.03 -0.03 -0.04 -0.55 8.46 7.81 2cr7A12 SER 75 HA -0.02 -0.03 0.31 -0.75 4.49 4.00 2cr7A12 SER 75 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 2cr7A12 SER 75 HB3 -0.02 -0.08 0.10 -0.04 3.93 3.89 2cr7A12 GLY 76 H -0.01 0.11 0.17 -0.55 8.43 8.15 2cr7A12 GLY 76 HA2 -0.02 0.20 0.76 -0.51 4.01 4.44 2cr7A12 GLY 76 HA3 -0.02 0.04 0.37 -0.51 4.01 3.89 2cr7A12 PRO 77 HA -0.00 0.07 0.47 -0.51 4.44 4.47 2cr7A12 PRO 77 HB2 -0.00 -0.01 0.00 -0.04 2.28 2.23 2cr7A12 PRO 77 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2cr7A12 PRO 77 HG2 -0.01 -0.07 0.15 -0.04 2.03 2.07 2cr7A12 PRO 77 HG3 -0.01 0.07 0.12 -0.04 2.03 2.18 2cr7A12 PRO 77 HD2 -0.01 0.16 0.28 -0.04 3.68 4.07 2cr7A12 PRO 77 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 2cr7A12 SER 78 H -0.01 0.09 -0.04 -0.55 8.46 7.95 2cr7A12 SER 78 HA -0.00 0.12 0.54 -0.75 4.49 4.39 2cr7A12 SER 78 HB2 -0.00 0.07 -0.04 -0.04 3.95 3.93 2cr7A12 SER 78 HB3 -0.00 -0.16 0.12 -0.04 3.93 3.85 2cr7A12 SER 79 H -0.00 0.03 0.12 -0.55 8.46 8.06 2cr7A12 SER 79 HA 0.00 0.26 0.77 -0.75 4.49 4.77 2cr7A12 SER 79 HB2 0.00 -0.10 0.16 -0.04 3.95 3.97 2cr7A12 SER 79 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 2cr7A12 GLY 80 H -0.00 0.03 0.05 -0.55 8.43 7.96 2cr7A12 GLY 80 HA2 -0.00 0.10 0.17 -0.51 4.01 3.76 2cr7A12 GLY 80 HA3 -0.00 0.03 0.18 -0.51 4.01 3.70