============================================================================= 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 14.753 -6.156 12.070 -99.200 -91.000 TYR 16 0.840 1.690 1.510 5.385 -99.200 -91.000 PHE 24 1.000 -3.567 10.959 3.842 -99.200 -91.000 TYR 31 0.840 -7.227 6.582 8.577 -99.200 -91.000 PHE 34 1.000 -6.151 1.997 3.794 -99.200 -91.000 PHE 41 1.000 -8.392 -9.065 1.417 -99.200 -91.000 PHE 59 1.000 -2.925 6.600 0.990 -99.200 -91.000 HIS 60 0.900 -3.640 11.468 -6.451 -99.200 -91.000 HIS 62 0.900 0.473 12.264 -0.317 -99.200 -91.000 PHE 69 1.000 -0.997 -2.306 1.067 -99.200 -91.000 PHE 72 1.000 4.476 -3.458 7.324 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr7A3 GLY 1 HA2 0.01 -0.05 0.11 -0.51 4.01 3.56 2cr7A3 GLY 1 HA3 0.01 0.02 0.10 -0.51 4.01 3.63 2cr7A3 SER 2 H 0.01 0.10 0.03 -0.55 8.46 8.06 2cr7A3 SER 2 HA 0.01 0.02 0.49 -0.75 4.49 4.26 2cr7A3 SER 2 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 2cr7A3 SER 2 HB3 0.01 0.03 0.07 -0.04 3.93 3.99 2cr7A3 SER 3 H 0.01 0.13 0.19 -0.55 8.46 8.25 2cr7A3 SER 3 HA 0.01 -0.02 0.34 -0.75 4.49 4.08 2cr7A3 SER 3 HB2 0.01 0.12 -0.18 -0.04 3.95 3.86 2cr7A3 SER 3 HB3 0.01 0.00 0.20 -0.04 3.93 4.11 2cr7A3 GLY 4 H 0.01 0.23 -0.50 -0.55 8.43 7.63 2cr7A3 GLY 4 HA2 0.02 0.16 0.69 -0.51 4.01 4.37 2cr7A3 GLY 4 HA3 0.01 0.01 0.13 -0.51 4.01 3.66 2cr7A3 SER 5 H 0.02 0.00 -0.10 -0.55 8.46 7.84 2cr7A3 SER 5 HA 0.02 0.02 0.32 -0.75 4.49 4.10 2cr7A3 SER 5 HB2 0.04 0.05 -0.00 -0.04 3.95 3.99 2cr7A3 SER 5 HB3 0.03 -0.07 0.08 -0.04 3.93 3.93 2cr7A3 SER 6 H 0.02 0.05 0.12 -0.55 8.46 8.10 2cr7A3 SER 6 HA 0.01 0.12 0.67 -0.75 4.49 4.54 2cr7A3 SER 6 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 2cr7A3 SER 6 HB3 0.01 -0.04 0.17 -0.04 3.93 4.02 2cr7A3 GLY 7 H 0.01 0.20 0.15 -0.55 8.43 8.26 2cr7A3 GLY 7 HA2 0.01 0.12 0.30 -0.51 4.01 3.93 2cr7A3 GLY 7 HA3 0.01 -0.02 0.37 -0.51 4.01 3.85 2cr7A3 VAL 8 H 0.01 0.21 0.20 -0.55 8.24 8.11 2cr7A3 VAL 8 HA 0.11 0.08 0.59 -0.75 4.13 4.15 2cr7A3 VAL 8 HB 0.08 0.10 -0.22 -0.04 2.12 2.04 2cr7A3 VAL 8 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.90 2cr7A3 VAL 8 HG23 0.05 -0.04 -0.16 -0.04 0.95 0.76 2cr7A3 HIS 9 H 0.21 0.17 0.07 -0.55 8.41 8.31 2cr7A3 HIS 9 HA -0.00 0.17 0.87 -0.75 4.63 4.91 2cr7A3 HIS 9 HB2 0.01 -0.00 0.08 -0.04 3.26 3.30 2cr7A3 HIS 9 HB3 0.00 0.03 0.06 -0.04 3.20 3.25 2cr7A3 HIS 9 HD2 0.02 0.02 0.09 -0.04 6.97 7.06 2cr7A3 HIS 9 HE1 0.01 -0.01 0.04 -0.04 7.75 7.75 2cr7A3 VAL 10 H -0.01 0.40 0.10 -0.55 8.24 8.18 2cr7A3 VAL 10 HA -0.04 0.02 0.43 -0.75 4.13 3.78 2cr7A3 VAL 10 HB -0.14 0.20 -0.10 -0.04 2.12 2.04 2cr7A3 VAL 10 HG13 0.08 0.01 -0.21 -0.04 0.97 0.80 2cr7A3 VAL 10 HG23 0.02 -0.04 -0.13 -0.04 0.95 0.76 2cr7A3 GLU 11 H 0.00 0.16 0.06 -0.55 8.60 8.27 2cr7A3 GLU 11 HA -0.02 0.25 0.95 -0.75 4.29 4.71 2cr7A3 GLU 11 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 2cr7A3 GLU 11 HB3 0.01 -0.02 0.25 -0.04 1.99 2.18 2cr7A3 GLU 11 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 2cr7A3 GLU 11 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2cr7A3 ASP 12 H 0.01 0.48 0.05 -0.55 8.40 8.40 2cr7A3 ASP 12 HA 0.07 0.07 0.46 -0.75 4.63 4.48 2cr7A3 ASP 12 HB2 0.12 0.02 -0.27 -0.04 2.71 2.54 2cr7A3 ASP 12 HB3 0.13 -0.24 -0.01 -0.04 2.70 2.54 2cr7A3 ALA 13 H 0.14 0.02 0.15 -0.55 8.40 8.17 2cr7A3 ALA 13 HA 0.45 0.36 0.95 -0.75 4.34 5.34 2cr7A3 ALA 13 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 2cr7A3 LEU 14 H 0.13 0.16 0.19 -0.55 8.37 8.30 2cr7A3 LEU 14 HA 0.14 0.07 0.40 -0.75 4.35 4.21 2cr7A3 LEU 14 HB2 0.07 0.03 0.03 -0.04 1.64 1.72 2cr7A3 LEU 14 HB3 0.09 0.08 0.13 -0.04 1.64 1.91 2cr7A3 LEU 14 HG 0.08 -0.20 0.16 -0.04 1.64 1.64 2cr7A3 LEU 14 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 2cr7A3 LEU 14 HD23 0.05 0.04 0.03 -0.04 0.89 0.98 2cr7A3 THR 15 H 0.11 -0.02 -0.52 -0.55 8.28 7.29 2cr7A3 THR 15 HA -0.01 0.05 0.24 -0.75 4.39 3.91 2cr7A3 THR 15 HB 0.07 -0.05 -0.06 -0.04 4.32 4.24 2cr7A3 THR 15 HG23 0.05 0.04 -0.30 -0.04 1.22 0.97 2cr7A3 TYR 16 H -0.09 0.40 -0.45 -0.55 8.29 7.60 2cr7A3 TYR 16 HA -0.30 0.10 0.55 -0.75 4.56 4.16 2cr7A3 TYR 16 HB2 -1.02 0.05 0.02 -0.04 3.06 2.07 2cr7A3 TYR 16 HB3 -0.58 0.11 0.09 -0.04 2.98 2.56 2cr7A3 TYR 16 HD2 -0.09 -0.01 -0.15 -0.04 7.15 6.87 2cr7A3 TYR 16 HE2 0.04 -0.02 -0.13 -0.04 6.85 6.70 2cr7A3 LEU 17 H 0.16 0.15 -0.01 -0.55 8.37 8.13 2cr7A3 LEU 17 HA -0.03 0.01 0.35 -0.75 4.35 3.92 2cr7A3 LEU 17 HB2 0.19 -0.02 0.16 -0.04 1.64 1.93 2cr7A3 LEU 17 HB3 0.08 0.01 0.13 -0.04 1.64 1.82 2cr7A3 LEU 17 HG 0.18 0.00 -0.00 -0.04 1.64 1.78 2cr7A3 LEU 17 HD13 0.16 0.00 -0.18 -0.04 0.93 0.88 2cr7A3 LEU 17 HD23 0.10 -0.00 0.01 -0.04 0.89 0.96 2cr7A3 ASP 18 H -0.05 0.55 -0.20 -0.55 8.40 8.15 2cr7A3 ASP 18 HA -0.07 -0.03 0.28 -0.75 4.63 4.06 2cr7A3 ASP 18 HB2 -0.05 -0.00 -0.00 -0.04 2.71 2.62 2cr7A3 ASP 18 HB3 -0.10 0.13 -0.05 -0.04 2.70 2.64 2cr7A3 GLN 19 H -0.27 0.39 -0.51 -0.55 8.47 7.53 2cr7A3 GLN 19 HA -0.23 -0.02 0.36 -0.75 4.36 3.71 2cr7A3 GLN 19 HB2 -0.64 0.13 0.16 -0.04 2.15 1.75 2cr7A3 GLN 19 HB3 -0.35 -0.08 0.03 -0.04 2.02 1.58 2cr7A3 GLN 19 HG2 -0.31 0.15 0.20 -0.04 2.40 2.40 2cr7A3 GLN 19 HG3 -0.28 -0.04 0.07 -0.04 2.39 2.09 2cr7A3 GLN 19 HE21 -0.18 -0.01 0.02 -0.04 6.97 6.75 2cr7A3 GLN 19 HE22 -0.13 -0.02 -0.01 -0.04 7.69 7.49 2cr7A3 VAL 20 H -0.42 0.40 -0.03 -0.55 8.24 7.63 2cr7A3 VAL 20 HA -0.32 -0.03 0.36 -0.75 4.13 3.39 2cr7A3 VAL 20 HB -0.06 0.09 0.14 -0.04 2.12 2.24 2cr7A3 VAL 20 HG13 0.19 -0.02 -0.13 -0.04 0.97 0.98 2cr7A3 VAL 20 HG23 -0.42 -0.01 0.03 -0.04 0.95 0.50 2cr7A3 LYS 21 H -0.17 0.35 -0.20 -0.55 8.42 7.85 2cr7A3 LYS 21 HA -0.91 0.00 0.26 -0.75 4.32 2.92 2cr7A3 LYS 21 HB2 -0.27 -0.06 0.03 -0.04 1.87 1.52 2cr7A3 LYS 21 HB3 -0.21 0.12 0.06 -0.04 1.79 1.72 2cr7A3 LYS 21 HG2 -0.33 0.04 -0.14 -0.04 1.46 0.99 2cr7A3 LYS 21 HG3 -0.58 -0.04 -0.03 -0.04 1.46 0.77 2cr7A3 LYS 21 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.52 2cr7A3 LYS 21 HD3 -0.06 -0.04 -0.04 -0.04 1.68 1.49 2cr7A3 LYS 21 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.80 2cr7A3 LYS 21 HE3 -0.12 0.06 -0.13 -0.04 2.99 2.76 2cr7A3 ILE 22 H -0.22 0.61 -0.17 -0.55 8.25 7.92 2cr7A3 ILE 22 HA -0.15 -0.01 0.38 -0.75 4.18 3.64 2cr7A3 ILE 22 HB -0.19 0.12 0.18 -0.04 1.89 1.96 2cr7A3 ILE 22 HG12 -0.11 -0.06 -0.00 -0.04 1.49 1.28 2cr7A3 ILE 22 HG13 -0.14 0.09 0.03 -0.04 1.21 1.15 2cr7A3 ILE 22 HG23 -0.13 -0.03 -0.06 -0.04 0.93 0.67 2cr7A3 ILE 22 HD13 -0.12 -0.03 -0.15 -0.04 0.88 0.54 2cr7A3 ARG 23 H -0.29 0.73 -0.01 -0.55 8.46 8.35 2cr7A3 ARG 23 HA -0.30 -0.01 0.43 -0.75 4.34 3.71 2cr7A3 ARG 23 HB2 -0.44 0.09 0.12 -0.04 1.90 1.63 2cr7A3 ARG 23 HB3 -0.89 0.02 0.11 -0.04 1.80 0.99 2cr7A3 ARG 23 HG2 -0.37 -0.02 0.07 -0.04 1.67 1.32 2cr7A3 ARG 23 HG3 -0.48 -0.04 0.01 -0.04 1.67 1.11 2cr7A3 ARG 23 HD2 -1.26 -0.03 -0.05 -0.04 3.22 1.84 2cr7A3 ARG 23 HD3 -1.00 0.02 -0.26 -0.04 3.22 1.94 2cr7A3 PHE 24 H -0.25 0.75 -0.10 -0.55 8.34 8.19 2cr7A3 PHE 24 HA -0.09 0.04 0.71 -0.75 4.62 4.52 2cr7A3 PHE 24 HB2 -0.12 0.08 0.11 -0.04 3.15 3.17 2cr7A3 PHE 24 HB3 -0.01 0.15 0.28 -0.04 3.06 3.44 2cr7A3 PHE 24 HD2 -0.06 0.04 0.03 -0.04 7.28 7.24 2cr7A3 PHE 24 HE2 -0.40 -0.01 -0.02 -0.04 7.38 6.91 2cr7A3 PHE 24 HZ -0.17 0.00 -0.03 -0.04 7.32 7.09 2cr7A3 GLY 25 H -0.11 0.43 -0.79 -0.55 8.43 7.42 2cr7A3 GLY 25 HA2 -0.10 0.11 0.41 -0.51 4.01 3.92 2cr7A3 GLY 25 HA3 -0.08 0.05 0.32 -0.51 4.01 3.79 2cr7A3 SER 26 H -0.02 0.17 -0.08 -0.55 8.46 7.98 2cr7A3 SER 26 HA 0.00 0.17 0.68 -0.75 4.49 4.59 2cr7A3 SER 26 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 2cr7A3 SER 26 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 2cr7A3 ASP 27 H 0.08 0.10 -0.65 -0.55 8.40 7.38 2cr7A3 ASP 27 HA 0.07 0.20 0.94 -0.75 4.63 5.09 2cr7A3 ASP 27 HB2 0.31 0.02 0.17 -0.04 2.71 3.17 2cr7A3 ASP 27 HB3 0.18 -0.16 0.16 -0.04 2.70 2.84 2cr7A3 PRO 28 HA 0.10 0.15 0.41 -0.51 4.44 4.59 2cr7A3 PRO 28 HB2 0.05 -0.00 -0.03 -0.04 2.28 2.26 2cr7A3 PRO 28 HB3 0.05 0.10 0.06 -0.04 2.02 2.19 2cr7A3 PRO 28 HG2 0.04 -0.03 0.05 -0.04 2.03 2.04 2cr7A3 PRO 28 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 2cr7A3 PRO 28 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 2cr7A3 PRO 28 HD3 0.04 0.25 -0.40 -0.04 3.65 3.50 2cr7A3 ALA 29 H 0.04 0.16 -0.20 -0.55 8.40 7.85 2cr7A3 ALA 29 HA 0.02 0.08 0.37 -0.75 4.34 4.06 2cr7A3 ALA 29 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2cr7A3 THR 30 H -0.03 0.12 -0.20 -0.55 8.28 7.61 2cr7A3 THR 30 HA -0.13 0.07 0.37 -0.75 4.39 3.95 2cr7A3 THR 30 HB -0.64 0.08 0.15 -0.04 4.32 3.86 2cr7A3 THR 30 HG23 -0.93 0.01 -0.10 -0.04 1.22 0.15 2cr7A3 TYR 31 H -0.04 0.35 -0.09 -0.55 8.29 7.96 2cr7A3 TYR 31 HA -0.05 -0.02 0.29 -0.75 4.56 4.04 2cr7A3 TYR 31 HB2 0.02 0.18 0.13 -0.04 3.06 3.35 2cr7A3 TYR 31 HB3 0.01 0.05 0.07 -0.04 2.98 3.07 2cr7A3 TYR 31 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 2cr7A3 TYR 31 HE2 -0.04 -0.02 -0.07 -0.04 6.85 6.68 2cr7A3 ASN 32 H 0.09 0.55 -0.27 -0.55 8.53 8.35 2cr7A3 ASN 32 HA -0.03 -0.06 0.35 -0.75 4.76 4.27 2cr7A3 ASN 32 HB2 0.00 0.20 0.18 -0.04 2.88 3.22 2cr7A3 ASN 32 HB3 -0.01 -0.08 0.02 -0.04 2.79 2.69 2cr7A3 ASN 32 HD21 0.07 -0.03 0.02 -0.04 7.03 7.05 2cr7A3 ASN 32 HD22 0.05 -0.11 0.04 -0.04 7.74 7.68 2cr7A3 GLY 33 H -0.03 0.47 -0.10 -0.55 8.43 8.22 2cr7A3 GLY 33 HA2 -0.06 -0.05 0.33 -0.51 4.01 3.73 2cr7A3 GLY 33 HA3 -0.07 0.07 0.32 -0.51 4.01 3.82 2cr7A3 PHE 34 H 0.02 0.47 -0.42 -0.55 8.34 7.87 2cr7A3 PHE 34 HA -0.17 -0.03 0.44 -0.75 4.62 4.11 2cr7A3 PHE 34 HB2 -0.09 -0.01 0.09 -0.04 3.15 3.11 2cr7A3 PHE 34 HB3 -0.27 0.12 0.22 -0.04 3.06 3.09 2cr7A3 PHE 34 HD2 -0.18 0.01 -0.06 -0.04 7.28 7.02 2cr7A3 PHE 34 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.24 2cr7A3 PHE 34 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 2cr7A3 LEU 35 H -0.04 0.44 0.09 -0.55 8.37 8.31 2cr7A3 LEU 35 HA -0.08 -0.05 0.35 -0.75 4.35 3.82 2cr7A3 LEU 35 HB2 -0.09 0.17 0.20 -0.04 1.64 1.89 2cr7A3 LEU 35 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.51 2cr7A3 LEU 35 HG -0.31 0.02 0.03 -0.04 1.64 1.35 2cr7A3 LEU 35 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2cr7A3 LEU 35 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2cr7A3 GLU 36 H -0.08 0.49 -0.18 -0.55 8.60 8.28 2cr7A3 GLU 36 HA -0.06 -0.02 0.31 -0.75 4.29 3.76 2cr7A3 GLU 36 HB2 -0.08 0.17 0.05 -0.04 2.09 2.19 2cr7A3 GLU 36 HB3 -0.07 -0.02 -0.06 -0.04 1.99 1.81 2cr7A3 GLU 36 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 2cr7A3 GLU 36 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.25 2cr7A3 ILE 37 H -0.19 0.47 -0.28 -0.55 8.25 7.70 2cr7A3 ILE 37 HA -0.13 -0.01 0.44 -0.75 4.18 3.73 2cr7A3 ILE 37 HB -0.47 0.16 0.29 -0.04 1.89 1.84 2cr7A3 ILE 37 HG12 -0.14 -0.09 0.04 -0.04 1.49 1.25 2cr7A3 ILE 37 HG13 -0.16 0.21 0.16 -0.04 1.21 1.38 2cr7A3 ILE 37 HG23 -0.22 -0.04 -0.05 -0.04 0.93 0.58 2cr7A3 ILE 37 HD13 -0.20 -0.02 -0.15 -0.04 0.88 0.47 2cr7A3 MET 38 H -0.43 0.55 0.07 -0.55 8.47 8.12 2cr7A3 MET 38 HA -0.16 -0.04 0.39 -0.75 4.52 3.95 2cr7A3 MET 38 HB2 -0.16 0.12 0.11 -0.04 2.15 2.19 2cr7A3 MET 38 HB3 -0.09 -0.05 0.03 -0.04 2.03 1.88 2cr7A3 MET 38 HG2 -1.07 0.12 -0.06 -0.04 2.63 1.58 2cr7A3 MET 38 HG3 -0.15 -0.04 -0.02 -0.04 2.56 2.31 2cr7A3 MET 38 HE3 -0.10 -0.01 0.01 -0.04 2.10 1.97 2cr7A3 LYS 39 H -0.09 0.70 -0.29 -0.55 8.42 8.19 2cr7A3 LYS 39 HA 0.00 -0.02 0.34 -0.75 4.32 3.88 2cr7A3 LYS 39 HB2 -0.04 0.29 0.11 -0.04 1.87 2.19 2cr7A3 LYS 39 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 2cr7A3 LYS 39 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2cr7A3 LYS 39 HG3 -0.04 0.08 -0.06 -0.04 1.46 1.40 2cr7A3 LYS 39 HD2 -0.04 -0.04 -0.25 -0.04 1.69 1.32 2cr7A3 LYS 39 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 2cr7A3 LYS 39 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.90 2cr7A3 LYS 39 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.82 2cr7A3 GLU 40 H -0.04 0.56 -0.36 -0.55 8.60 8.22 2cr7A3 GLU 40 HA -0.02 0.05 0.44 -0.75 4.29 4.01 2cr7A3 GLU 40 HB2 -0.01 0.18 0.20 -0.04 2.09 2.42 2cr7A3 GLU 40 HB3 -0.01 -0.13 -0.00 -0.04 1.99 1.80 2cr7A3 GLU 40 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 2cr7A3 GLU 40 HG3 -0.05 0.25 0.19 -0.04 2.34 2.69 2cr7A3 PHE 41 H 0.12 0.41 -0.04 -0.55 8.34 8.29 2cr7A3 PHE 41 HA -0.02 -0.02 0.47 -0.75 4.62 4.29 2cr7A3 PHE 41 HB2 -0.03 -0.06 0.06 -0.04 3.15 3.08 2cr7A3 PHE 41 HB3 -0.03 0.16 0.11 -0.04 3.06 3.26 2cr7A3 PHE 41 HD2 0.01 0.02 -0.32 -0.04 7.28 6.95 2cr7A3 PHE 41 HE2 0.02 -0.06 -0.08 -0.04 7.38 7.22 2cr7A3 PHE 41 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 2cr7A3 LYS 42 H 0.12 0.37 -0.48 -0.55 8.42 7.87 2cr7A3 LYS 42 HA 0.12 0.05 0.51 -0.75 4.32 4.25 2cr7A3 LYS 42 HB2 0.04 0.19 0.09 -0.04 1.87 2.15 2cr7A3 LYS 42 HB3 0.05 -0.05 0.11 -0.04 1.79 1.86 2cr7A3 LYS 42 HG2 0.13 0.18 -0.00 -0.04 1.46 1.73 2cr7A3 LYS 42 HG3 0.06 -0.07 -0.08 -0.04 1.46 1.33 2cr7A3 LYS 42 HD2 0.18 0.01 -0.02 -0.04 1.69 1.81 2cr7A3 LYS 42 HD3 0.10 -0.05 -0.05 -0.04 1.68 1.64 2cr7A3 LYS 42 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2cr7A3 LYS 42 HE3 0.07 0.02 0.04 -0.04 2.99 3.08 2cr7A3 SER 43 H -0.02 0.34 -0.49 -0.55 8.46 7.73 2cr7A3 SER 43 HA -0.03 0.17 0.85 -0.75 4.49 4.73 2cr7A3 SER 43 HB2 -0.02 0.07 0.05 -0.04 3.95 4.02 2cr7A3 SER 43 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.95 2cr7A3 GLN 44 H -0.16 0.28 -0.35 -0.55 8.47 7.70 2cr7A3 GLN 44 HA -0.26 0.07 0.32 -0.75 4.36 3.73 2cr7A3 GLN 44 HB2 -0.08 0.19 0.03 -0.04 2.15 2.24 2cr7A3 GLN 44 HB3 -0.11 -0.06 0.17 -0.04 2.02 1.98 2cr7A3 GLN 44 HG2 -0.16 0.04 -0.03 -0.04 2.40 2.21 2cr7A3 GLN 44 HG3 -0.08 0.01 -0.32 -0.04 2.39 1.96 2cr7A3 GLN 44 HE21 -0.05 0.05 -0.05 -0.04 6.97 6.88 2cr7A3 GLN 44 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.55 2cr7A3 SER 45 H -0.10 0.32 -0.14 -0.55 8.46 7.99 2cr7A3 SER 45 HA -0.05 0.17 0.70 -0.75 4.49 4.55 2cr7A3 SER 45 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.92 2cr7A3 SER 45 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 2cr7A3 ILE 46 H -0.07 0.08 -0.10 -0.55 8.25 7.62 2cr7A3 ILE 46 HA -0.01 0.22 0.86 -0.75 4.18 4.50 2cr7A3 ILE 46 HB 0.04 -0.10 0.01 -0.04 1.89 1.80 2cr7A3 ILE 46 HG12 0.09 -0.07 -0.23 -0.04 1.49 1.23 2cr7A3 ILE 46 HG13 0.25 0.06 -0.36 -0.04 1.21 1.11 2cr7A3 ILE 46 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 2cr7A3 ILE 46 HD13 0.07 0.02 -0.16 -0.04 0.88 0.78 2cr7A3 ASP 47 H 0.04 0.09 0.11 -0.55 8.40 8.09 2cr7A3 ASP 47 HA 0.02 0.30 0.83 -0.75 4.63 5.03 2cr7A3 ASP 47 HB2 0.04 -0.03 0.04 -0.04 2.71 2.72 2cr7A3 ASP 47 HB3 0.05 -0.05 0.15 -0.04 2.70 2.81 2cr7A3 THR 48 H 0.16 0.21 0.16 -0.55 8.28 8.25 2cr7A3 THR 48 HA 0.22 0.10 0.39 -0.75 4.39 4.35 2cr7A3 THR 48 HB 0.09 -0.01 0.20 -0.04 4.32 4.57 2cr7A3 THR 48 HG23 0.05 0.01 -0.13 -0.04 1.22 1.12 2cr7A3 PRO 49 HA 0.07 0.11 0.41 -0.51 4.44 4.52 2cr7A3 PRO 49 HB2 0.04 0.05 0.03 -0.04 2.28 2.36 2cr7A3 PRO 49 HB3 0.04 0.07 0.09 -0.04 2.02 2.19 2cr7A3 PRO 49 HG2 0.04 0.04 -0.08 -0.04 2.03 1.99 2cr7A3 PRO 49 HG3 0.04 0.10 0.03 -0.04 2.03 2.15 2cr7A3 PRO 49 HD2 0.07 -0.06 -0.02 -0.04 3.68 3.63 2cr7A3 PRO 49 HD3 0.06 0.18 0.13 -0.04 3.65 3.98 2cr7A3 GLY 50 H 0.09 0.35 -0.94 -0.55 8.43 7.38 2cr7A3 GLY 50 HA2 0.03 0.14 0.60 -0.51 4.01 4.27 2cr7A3 GLY 50 HA3 0.05 -0.05 0.30 -0.51 4.01 3.80 2cr7A3 VAL 51 H 0.09 0.50 0.00 -0.55 8.24 8.29 2cr7A3 VAL 51 HA -0.04 0.09 0.48 -0.75 4.13 3.91 2cr7A3 VAL 51 HB 0.05 0.03 0.06 -0.04 2.12 2.22 2cr7A3 VAL 51 HG13 0.10 0.06 -0.01 -0.04 0.97 1.08 2cr7A3 VAL 51 HG23 -0.19 -0.01 -0.00 -0.04 0.95 0.71 2cr7A3 ILE 52 H 0.06 0.19 -0.38 -0.55 8.25 7.58 2cr7A3 ILE 52 HA 0.03 0.09 0.50 -0.75 4.18 4.05 2cr7A3 ILE 52 HB 0.08 0.08 0.05 -0.04 1.89 2.06 2cr7A3 ILE 52 HG12 0.37 0.02 -0.02 -0.04 1.49 1.82 2cr7A3 ILE 52 HG13 0.17 0.08 0.08 -0.04 1.21 1.50 2cr7A3 ILE 52 HG23 0.14 0.01 -0.07 -0.04 0.93 0.97 2cr7A3 ILE 52 HD13 0.10 0.01 -0.06 -0.04 0.88 0.89 2cr7A3 ARG 53 H 0.03 0.31 -0.18 -0.55 8.46 8.05 2cr7A3 ARG 53 HA 0.02 0.05 0.33 -0.75 4.34 3.98 2cr7A3 ARG 53 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 2cr7A3 ARG 53 HB3 0.00 0.10 0.10 -0.04 1.80 1.96 2cr7A3 ARG 53 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 2cr7A3 ARG 53 HG3 -0.00 -0.02 0.11 -0.04 1.67 1.72 2cr7A3 ARG 53 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2cr7A3 ARG 53 HD3 0.00 0.01 0.02 -0.04 3.22 3.20 2cr7A3 ARG 54 H -0.04 0.07 -0.96 -0.55 8.46 6.98 2cr7A3 ARG 54 HA -0.07 0.16 0.69 -0.75 4.34 4.37 2cr7A3 ARG 54 HB2 -0.09 0.06 0.12 -0.04 1.90 1.95 2cr7A3 ARG 54 HB3 -0.13 0.00 -0.01 -0.04 1.80 1.62 2cr7A3 ARG 54 HG2 -0.05 -0.00 -0.09 -0.04 1.67 1.48 2cr7A3 ARG 54 HG3 -0.06 0.02 0.00 -0.04 1.67 1.59 2cr7A3 ARG 54 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.10 2cr7A3 ARG 54 HD3 -0.10 0.00 -0.01 -0.04 3.22 3.07 2cr7A3 VAL 55 H -0.14 0.53 0.11 -0.55 8.24 8.20 2cr7A3 VAL 55 HA -0.23 0.00 0.36 -0.75 4.13 3.50 2cr7A3 VAL 55 HB -0.19 0.06 0.17 -0.04 2.12 2.12 2cr7A3 VAL 55 HG13 -0.19 -0.01 0.04 -0.04 0.97 0.78 2cr7A3 VAL 55 HG23 0.16 -0.02 -0.03 -0.04 0.95 1.02 2cr7A3 SER 56 H -0.04 0.54 -0.40 -0.55 8.46 8.02 2cr7A3 SER 56 HA 0.09 -0.01 0.28 -0.75 4.49 4.10 2cr7A3 SER 56 HB2 0.07 -0.04 -0.05 -0.04 3.95 3.89 2cr7A3 SER 56 HB3 0.06 0.10 0.03 -0.04 3.93 4.07 2cr7A3 GLN 57 H -0.04 0.36 -0.38 -0.55 8.47 7.86 2cr7A3 GLN 57 HA 0.03 0.03 0.44 -0.75 4.36 4.10 2cr7A3 GLN 57 HB2 -0.07 0.20 0.19 -0.04 2.15 2.43 2cr7A3 GLN 57 HB3 -0.09 -0.06 -0.01 -0.04 2.02 1.82 2cr7A3 GLN 57 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.37 2cr7A3 GLN 57 HG3 -0.04 0.03 0.09 -0.04 2.39 2.42 2cr7A3 GLN 57 HE21 -0.03 0.02 0.02 -0.04 6.97 6.95 2cr7A3 GLN 57 HE22 -0.04 -0.03 0.01 -0.04 7.69 7.59 2cr7A3 LEU 58 H -0.18 0.40 -0.21 -0.55 8.37 7.83 2cr7A3 LEU 58 HA -0.12 0.02 0.37 -0.75 4.35 3.87 2cr7A3 LEU 58 HB2 -0.32 -0.00 0.02 -0.04 1.64 1.30 2cr7A3 LEU 58 HB3 -0.93 0.16 0.12 -0.04 1.64 0.96 2cr7A3 LEU 58 HG -0.59 -0.03 -0.22 -0.04 1.64 0.76 2cr7A3 LEU 58 HD13 -0.16 0.05 0.03 -0.04 0.93 0.82 2cr7A3 LEU 58 HD23 -0.34 -0.02 -0.09 -0.04 0.89 0.40 2cr7A3 PHE 59 H -0.18 0.50 -0.33 -0.55 8.34 7.78 2cr7A3 PHE 59 HA 0.28 0.13 0.84 -0.75 4.62 5.12 2cr7A3 PHE 59 HB2 0.16 0.06 0.10 -0.04 3.15 3.43 2cr7A3 PHE 59 HB3 0.20 -0.08 0.20 -0.04 3.06 3.34 2cr7A3 PHE 59 HD2 0.17 0.04 -0.18 -0.04 7.28 7.27 2cr7A3 PHE 59 HE2 -0.15 -0.02 -0.11 -0.04 7.38 7.06 2cr7A3 PHE 59 HZ -0.14 -0.03 -0.06 -0.04 7.32 7.05 2cr7A3 HIS 60 H 0.44 0.45 -0.56 -0.55 8.41 8.20 2cr7A3 HIS 60 HA 0.11 0.13 0.34 -0.75 4.63 4.45 2cr7A3 HIS 60 HB2 0.05 -0.06 0.03 -0.04 3.26 3.25 2cr7A3 HIS 60 HB3 0.05 0.09 0.19 -0.04 3.20 3.49 2cr7A3 HIS 60 HD2 0.04 -0.02 -0.08 -0.04 6.97 6.86 2cr7A3 HIS 60 HE1 0.08 -0.02 0.03 -0.04 7.75 7.80 2cr7A3 GLU 61 H -0.55 0.11 -0.29 -0.55 8.60 7.32 2cr7A3 GLU 61 HA -0.25 0.10 0.46 -0.75 4.29 3.84 2cr7A3 GLU 61 HB2 -0.27 -0.01 0.02 -0.04 2.09 1.79 2cr7A3 GLU 61 HB3 -0.38 -0.00 0.04 -0.04 1.99 1.62 2cr7A3 GLU 61 HG2 -0.33 0.02 0.01 -0.04 2.34 2.01 2cr7A3 GLU 61 HG3 -1.20 -0.00 0.02 -0.04 2.34 1.11 2cr7A3 HIS 62 H 0.24 0.19 -0.55 -0.55 8.41 7.74 2cr7A3 HIS 62 HA 0.01 0.19 0.95 -0.75 4.63 5.02 2cr7A3 HIS 62 HB2 0.10 -0.00 0.25 -0.04 3.26 3.57 2cr7A3 HIS 62 HB3 -0.03 -0.09 0.12 -0.04 3.20 3.16 2cr7A3 HIS 62 HD2 -0.10 -0.00 -0.01 -0.04 6.97 6.81 2cr7A3 HIS 62 HE1 0.13 0.02 -0.02 -0.04 7.75 7.83 2cr7A3 PRO 63 HA 0.13 0.12 0.42 -0.51 4.44 4.60 2cr7A3 PRO 63 HB2 0.06 -0.00 0.00 -0.04 2.28 2.30 2cr7A3 PRO 63 HB3 0.06 0.11 0.09 -0.04 2.02 2.24 2cr7A3 PRO 63 HG2 0.03 -0.03 0.04 -0.04 2.03 2.03 2cr7A3 PRO 63 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 2cr7A3 PRO 63 HD2 -0.00 0.07 0.27 -0.04 3.68 3.98 2cr7A3 PRO 63 HD3 -0.00 0.33 -0.29 -0.04 3.65 3.64 2cr7A3 ASP 64 H 0.08 0.14 -0.30 -0.55 8.40 7.77 2cr7A3 ASP 64 HA 0.06 0.13 0.45 -0.75 4.63 4.53 2cr7A3 ASP 64 HB2 0.04 -0.01 0.02 -0.04 2.71 2.71 2cr7A3 ASP 64 HB3 0.03 0.05 0.03 -0.04 2.70 2.76 2cr7A3 LEU 65 H 0.10 0.18 -0.23 -0.55 8.37 7.87 2cr7A3 LEU 65 HA 0.12 0.10 0.45 -0.75 4.35 4.26 2cr7A3 LEU 65 HB2 -0.03 0.13 0.14 -0.04 1.64 1.85 2cr7A3 LEU 65 HB3 -0.11 0.02 -0.08 -0.04 1.64 1.43 2cr7A3 LEU 65 HG -0.15 -0.04 -0.04 -0.04 1.64 1.38 2cr7A3 LEU 65 HD13 -0.57 0.01 -0.00 -0.04 0.93 0.33 2cr7A3 LEU 65 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.50 2cr7A3 ILE 66 H 0.23 0.38 -0.08 -0.55 8.25 8.22 2cr7A3 ILE 66 HA 0.31 0.02 0.27 -0.75 4.18 4.02 2cr7A3 ILE 66 HB 0.17 0.06 0.09 -0.04 1.89 2.17 2cr7A3 ILE 66 HG12 0.29 -0.06 -0.05 -0.04 1.49 1.62 2cr7A3 ILE 66 HG13 0.33 0.18 0.09 -0.04 1.21 1.77 2cr7A3 ILE 66 HG23 0.16 -0.01 -0.13 -0.04 0.93 0.90 2cr7A3 ILE 66 HD13 0.18 -0.02 -0.21 -0.04 0.88 0.79 2cr7A3 VAL 67 H 0.15 0.40 -0.35 -0.55 8.24 7.89 2cr7A3 VAL 67 HA 0.12 0.02 0.46 -0.75 4.13 3.97 2cr7A3 VAL 67 HB 0.09 0.10 0.12 -0.04 2.12 2.39 2cr7A3 VAL 67 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 2cr7A3 VAL 67 HG23 0.08 -0.01 0.05 -0.04 0.95 1.03 2cr7A3 GLY 68 H 0.14 0.42 -0.19 -0.55 8.43 8.26 2cr7A3 GLY 68 HA2 0.10 0.01 0.31 -0.51 4.01 3.91 2cr7A3 GLY 68 HA3 0.18 0.06 0.32 -0.51 4.01 4.06 2cr7A3 PHE 69 H 0.20 0.26 -1.04 -0.55 8.34 7.20 2cr7A3 PHE 69 HA -0.56 0.04 0.55 -0.75 4.62 3.90 2cr7A3 PHE 69 HB2 -0.03 -0.03 0.00 -0.04 3.15 3.05 2cr7A3 PHE 69 HB3 0.05 0.28 0.17 -0.04 3.06 3.52 2cr7A3 PHE 69 HD2 -0.06 0.00 -0.04 -0.04 7.28 7.15 2cr7A3 PHE 69 HE2 0.05 -0.04 -0.07 -0.04 7.38 7.28 2cr7A3 PHE 69 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.16 2cr7A3 ASN 70 H 0.15 0.32 0.12 -0.55 8.53 8.58 2cr7A3 ASN 70 HA -0.32 0.03 0.43 -0.75 4.76 4.15 2cr7A3 ASN 70 HB2 -0.01 -0.03 0.06 -0.04 2.88 2.86 2cr7A3 ASN 70 HB3 0.12 -0.02 0.15 -0.04 2.79 3.00 2cr7A3 ASN 70 HD21 0.12 0.03 0.12 -0.04 7.03 7.26 2cr7A3 ASN 70 HD22 0.07 -0.04 0.08 -0.04 7.74 7.80 2cr7A3 ALA 71 H 0.01 0.61 -0.06 -0.55 8.40 8.41 2cr7A3 ALA 71 HA -0.02 0.03 0.36 -0.75 4.34 3.96 2cr7A3 ALA 71 HB3 0.04 0.02 -0.05 -0.04 1.41 1.37 2cr7A3 PHE 72 H 0.04 0.15 -0.49 -0.55 8.34 7.50 2cr7A3 PHE 72 HA -0.07 -0.02 0.36 -0.75 4.62 4.14 2cr7A3 PHE 72 HB2 -0.07 -0.06 0.13 -0.04 3.15 3.11 2cr7A3 PHE 72 HB3 -0.28 0.12 0.26 -0.04 3.06 3.11 2cr7A3 PHE 72 HD2 -0.13 0.01 -0.03 -0.04 7.28 7.09 2cr7A3 PHE 72 HE2 0.01 -0.08 0.00 -0.04 7.38 7.27 2cr7A3 PHE 72 HZ 0.02 -0.11 -0.27 -0.04 7.32 6.92 2cr7A3 LEU 73 H -0.24 0.49 -0.12 -0.55 8.37 7.96 2cr7A3 LEU 73 HA -0.42 -0.09 0.36 -0.75 4.35 3.44 2cr7A3 LEU 73 HB2 -0.58 0.07 0.16 -0.04 1.64 1.25 2cr7A3 LEU 73 HB3 -0.29 0.11 0.03 -0.04 1.64 1.44 2cr7A3 LEU 73 HG -0.23 0.16 -0.03 -0.04 1.64 1.50 2cr7A3 LEU 73 HD13 -0.32 -0.05 0.03 -0.04 0.93 0.54 2cr7A3 LEU 73 HD23 -0.19 -0.03 -0.04 -0.04 0.89 0.58 2cr7A3 PRO 74 HA -0.21 0.08 0.58 -0.51 4.44 4.38 2cr7A3 PRO 74 HB2 -0.12 0.04 0.01 -0.04 2.28 2.16 2cr7A3 PRO 74 HB3 -0.20 0.03 0.18 -0.04 2.02 1.99 2cr7A3 PRO 74 HG2 -0.13 -0.01 0.12 -0.04 2.03 1.96 2cr7A3 PRO 74 HG3 -0.16 -0.04 0.09 -0.04 2.03 1.88 2cr7A3 PRO 74 HD2 -0.25 -0.00 0.22 -0.04 3.68 3.62 2cr7A3 PRO 74 HD3 -0.44 0.14 0.19 -0.04 3.65 3.50 2cr7A3 SER 75 H -0.11 0.12 0.25 -0.55 8.46 8.18 2cr7A3 SER 75 HA -0.07 0.13 0.71 -0.75 4.49 4.51 2cr7A3 SER 75 HB2 -0.05 -0.03 0.12 -0.04 3.95 3.94 2cr7A3 SER 75 HB3 -0.04 -0.06 0.07 -0.04 3.93 3.85 2cr7A3 GLY 76 H -0.04 0.21 0.19 -0.55 8.43 8.24 2cr7A3 GLY 76 HA2 -0.02 0.06 0.39 -0.51 4.01 3.92 2cr7A3 GLY 76 HA3 -0.03 0.10 0.29 -0.51 4.01 3.86 2cr7A3 PRO 77 HA -0.01 -0.02 0.45 -0.51 4.44 4.35 2cr7A3 PRO 77 HB2 -0.00 0.09 -0.13 -0.04 2.28 2.19 2cr7A3 PRO 77 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 2cr7A3 PRO 77 HG2 -0.01 0.07 0.09 -0.04 2.03 2.15 2cr7A3 PRO 77 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2cr7A3 PRO 77 HD2 -0.01 0.13 0.20 -0.04 3.68 3.96 2cr7A3 PRO 77 HD3 -0.01 0.11 0.15 -0.04 3.65 3.86 2cr7A3 SER 78 H -0.00 0.09 0.20 -0.55 8.46 8.20 2cr7A3 SER 78 HA 0.00 0.17 0.58 -0.75 4.49 4.50 2cr7A3 SER 78 HB2 0.00 -0.07 0.21 -0.04 3.95 4.05 2cr7A3 SER 78 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2cr7A3 SER 79 H 0.00 0.06 0.07 -0.55 8.46 8.04 2cr7A3 SER 79 HA 0.00 0.05 0.48 -0.75 4.49 4.27 2cr7A3 SER 79 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 2cr7A3 SER 79 HB3 0.00 0.02 0.20 -0.04 3.93 4.11 2cr7A3 GLY 80 H 0.00 0.25 0.19 -0.55 8.43 8.32 2cr7A3 GLY 80 HA2 0.00 0.01 0.14 -0.51 4.01 3.64 2cr7A3 GLY 80 HA3 -0.00 0.21 0.61 -0.51 4.01 4.32