============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 15 0.900 -20.118 -8.245 7.823 -99.200 -91.000 PHE 33 1.000 -9.858 7.537 -3.816 -99.200 -91.000 TYR 42 0.840 -10.870 -2.637 11.782 -99.200 -91.000 HIS 46 0.900 -3.698 -1.478 8.290 -99.200 -91.000 TRP 47 1.040 -7.139 4.266 3.980 -99.200 -91.000 TRP6 47 1.020 -9.043 4.700 2.657 -99.200 -91.000 PHE 48 1.000 -2.175 -1.744 1.764 -99.200 -91.000 HIS 55 0.900 1.098 3.480 5.486 -99.200 -91.000 TYR 69 0.840 -20.007 7.540 6.705 -99.200 -91.000 HIS 70 0.900 -12.207 4.180 8.977 -99.200 -91.000 TYR 86 0.840 -6.635 -3.187 -5.147 -99.200 -91.000 PHE 87 1.000 -10.649 0.626 4.463 -99.200 -91.000 PHE 107 1.000 6.618 23.049 -6.818 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr6A20 GLY 1 HA2 0.00 -0.09 0.21 -0.51 4.01 3.62 2cr6A20 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 2cr6A20 SER 2 H 0.00 0.12 0.12 -0.55 8.46 8.16 2cr6A20 SER 2 HA 0.01 0.21 0.85 -0.75 4.49 4.81 2cr6A20 SER 2 HB2 -0.00 -0.04 -0.02 -0.04 3.95 3.85 2cr6A20 SER 2 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2cr6A20 SER 3 H 0.01 0.25 0.17 -0.55 8.46 8.35 2cr6A20 SER 3 HA 0.03 0.13 0.75 -0.75 4.49 4.65 2cr6A20 SER 3 HB2 0.04 0.08 -0.04 -0.04 3.95 3.99 2cr6A20 SER 3 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.88 2cr6A20 GLY 4 H 0.05 0.16 0.13 -0.55 8.43 8.23 2cr6A20 GLY 4 HA2 0.05 0.01 0.34 -0.51 4.01 3.90 2cr6A20 GLY 4 HA3 0.02 0.22 0.77 -0.51 4.01 4.51 2cr6A20 SER 5 H 0.03 0.19 0.15 -0.55 8.46 8.29 2cr6A20 SER 5 HA -0.00 0.20 0.91 -0.75 4.49 4.84 2cr6A20 SER 5 HB2 0.02 0.05 -0.07 -0.04 3.95 3.91 2cr6A20 SER 5 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 2cr6A20 SER 6 H -0.02 0.10 0.12 -0.55 8.46 8.11 2cr6A20 SER 6 HA -0.01 0.20 0.79 -0.75 4.49 4.71 2cr6A20 SER 6 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 2cr6A20 SER 6 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 2cr6A20 GLY 7 H -0.02 0.10 0.12 -0.55 8.43 8.09 2cr6A20 GLY 7 HA2 -0.03 0.16 0.42 -0.51 4.01 4.04 2cr6A20 GLY 7 HA3 -0.02 0.04 0.32 -0.51 4.01 3.83 2cr6A20 LEU 8 H -0.02 0.20 0.11 -0.55 8.37 8.12 2cr6A20 LEU 8 HA 0.02 0.10 1.02 -0.75 4.35 4.73 2cr6A20 LEU 8 HB2 -0.03 -0.06 0.18 -0.04 1.64 1.69 2cr6A20 LEU 8 HB3 -0.01 0.25 0.09 -0.04 1.64 1.93 2cr6A20 LEU 8 HG -0.02 -0.00 -0.04 -0.04 1.64 1.54 2cr6A20 LEU 8 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.62 2cr6A20 LEU 8 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.78 2cr6A20 VAL 9 H 0.06 0.09 0.11 -0.55 8.24 7.95 2cr6A20 VAL 9 HA 0.02 0.03 0.33 -0.75 4.13 3.76 2cr6A20 VAL 9 HB 0.02 -0.03 0.20 -0.04 2.12 2.27 2cr6A20 VAL 9 HG13 0.05 0.01 0.05 -0.04 0.97 1.04 2cr6A20 VAL 9 HG23 0.08 0.01 -0.07 -0.04 0.95 0.92 2cr6A20 GLN 10 H 0.02 0.13 0.17 -0.55 8.47 8.24 2cr6A20 GLN 10 HA 0.02 0.22 0.65 -0.75 4.36 4.50 2cr6A20 GLN 10 HB2 0.01 -0.10 0.15 -0.04 2.15 2.16 2cr6A20 GLN 10 HB3 0.00 0.14 -0.13 -0.04 2.02 1.99 2cr6A20 GLN 10 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.30 2cr6A20 GLN 10 HG3 0.01 0.00 -0.22 -0.04 2.39 2.14 2cr6A20 GLN 10 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 2cr6A20 GLN 10 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2cr6A20 GLY 11 H 0.02 0.19 0.08 -0.55 8.43 8.16 2cr6A20 GLY 11 HA2 0.02 0.02 0.31 -0.51 4.01 3.84 2cr6A20 GLY 11 HA3 0.02 0.16 0.95 -0.51 4.01 4.63 2cr6A20 ARG 12 H 0.04 0.16 0.09 -0.55 8.46 8.21 2cr6A20 ARG 12 HA 0.05 -0.02 0.39 -0.75 4.34 4.01 2cr6A20 ARG 12 HB2 0.06 -0.01 0.14 -0.04 1.90 2.05 2cr6A20 ARG 12 HB3 0.16 0.02 0.03 -0.04 1.80 1.98 2cr6A20 ARG 12 HG2 0.11 -0.02 -0.02 -0.04 1.67 1.70 2cr6A20 ARG 12 HG3 0.09 0.10 -0.05 -0.04 1.67 1.76 2cr6A20 ARG 12 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 2cr6A20 ARG 12 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 2cr6A20 ARG 13 H 0.04 0.07 0.22 -0.55 8.46 8.24 2cr6A20 ARG 13 HA -0.03 0.01 0.48 -0.75 4.34 4.05 2cr6A20 ARG 13 HB2 0.02 0.00 0.18 -0.04 1.90 2.05 2cr6A20 ARG 13 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 2cr6A20 ARG 13 HG2 -0.08 -0.01 0.07 -0.04 1.67 1.61 2cr6A20 ARG 13 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 2cr6A20 ARG 13 HD2 -0.56 -0.07 -0.25 -0.04 3.22 2.30 2cr6A20 ARG 13 HD3 -0.36 0.14 -0.07 -0.04 3.22 2.89 2cr6A20 VAL 14 H -0.11 0.01 0.24 -0.55 8.24 7.83 2cr6A20 VAL 14 HA -0.06 0.35 0.74 -0.75 4.13 4.41 2cr6A20 VAL 14 HB -0.19 -0.15 0.25 -0.04 2.12 1.98 2cr6A20 VAL 14 HG13 -0.19 -0.05 -0.11 -0.04 0.97 0.57 2cr6A20 VAL 14 HG23 -0.42 -0.02 -0.20 -0.04 0.95 0.27 2cr6A20 HIS 15 H 0.03 0.38 0.17 -0.55 8.41 8.44 2cr6A20 HIS 15 HA -0.03 0.17 0.93 -0.75 4.63 4.95 2cr6A20 HIS 15 HB2 -0.01 -0.04 0.07 -0.04 3.26 3.24 2cr6A20 HIS 15 HB3 -0.02 0.04 -0.09 -0.04 3.20 3.10 2cr6A20 HIS 15 HD2 0.00 0.05 -0.20 -0.04 6.97 6.78 2cr6A20 HIS 15 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2cr6A20 ILE 16 H 0.01 0.19 0.05 -0.55 8.25 7.96 2cr6A20 ILE 16 HA -0.02 0.01 0.44 -0.75 4.18 3.86 2cr6A20 ILE 16 HB 0.01 0.05 0.17 -0.04 1.89 2.08 2cr6A20 ILE 16 HG12 -0.02 0.01 0.02 -0.04 1.49 1.46 2cr6A20 ILE 16 HG13 0.00 0.04 -0.06 -0.04 1.21 1.16 2cr6A20 ILE 16 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.70 2cr6A20 ILE 16 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.69 2cr6A20 ILE 17 H -0.04 0.22 0.52 -0.55 8.25 8.40 2cr6A20 ILE 17 HA -0.01 0.04 0.48 -0.75 4.18 3.94 2cr6A20 ILE 17 HB -0.11 -0.02 0.08 -0.04 1.89 1.80 2cr6A20 ILE 17 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.44 2cr6A20 ILE 17 HG13 -0.02 0.00 0.15 -0.04 1.21 1.30 2cr6A20 ILE 17 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2cr6A20 ILE 17 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.65 2cr6A20 GLU 18 H -0.11 0.59 0.21 -0.55 8.60 8.74 2cr6A20 GLU 18 HA -0.03 0.24 0.95 -0.75 4.29 4.70 2cr6A20 GLU 18 HB2 -0.13 -0.17 0.22 -0.04 2.09 1.98 2cr6A20 GLU 18 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 2cr6A20 GLU 18 HG2 -0.01 0.11 -0.15 -0.04 2.34 2.24 2cr6A20 GLU 18 HG3 -0.09 -0.08 -0.18 -0.04 2.34 1.95 2cr6A20 ASP 19 H -0.02 0.22 -0.13 -0.55 8.40 7.91 2cr6A20 ASP 19 HA -0.06 -0.08 0.33 -0.75 4.63 4.06 2cr6A20 ASP 19 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 2cr6A20 ASP 19 HB3 0.00 0.15 0.03 -0.04 2.70 2.85 2cr6A20 LEU 20 H -0.00 -0.08 0.14 -0.55 8.37 7.88 2cr6A20 LEU 20 HA 0.09 0.30 0.43 -0.75 4.35 4.42 2cr6A20 LEU 20 HB2 0.12 -0.04 -0.11 -0.04 1.64 1.57 2cr6A20 LEU 20 HB3 0.28 -0.10 0.08 -0.04 1.64 1.86 2cr6A20 LEU 20 HG 0.02 -0.06 0.07 -0.04 1.64 1.62 2cr6A20 LEU 20 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.85 2cr6A20 LEU 20 HD23 0.45 0.03 -0.17 -0.04 0.89 1.17 2cr6A20 GLU 21 H 0.11 0.05 0.13 -0.55 8.60 8.35 2cr6A20 GLU 21 HA 0.04 0.26 0.98 -0.75 4.29 4.82 2cr6A20 GLU 21 HB2 0.02 -0.08 0.26 -0.04 2.09 2.24 2cr6A20 GLU 21 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2cr6A20 GLU 21 HG2 0.03 0.16 -0.13 -0.04 2.34 2.35 2cr6A20 GLU 21 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 2cr6A20 ASP 22 H 0.01 0.24 0.27 -0.55 8.40 8.36 2cr6A20 ASP 22 HA 0.12 -0.01 0.39 -0.75 4.63 4.38 2cr6A20 ASP 22 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 2cr6A20 ASP 22 HB3 0.04 0.15 0.31 -0.04 2.70 3.15 2cr6A20 VAL 23 H 0.05 0.67 0.34 -0.55 8.24 8.74 2cr6A20 VAL 23 HA -0.14 0.11 0.76 -0.75 4.13 4.10 2cr6A20 VAL 23 HB -0.14 -0.06 0.01 -0.04 2.12 1.89 2cr6A20 VAL 23 HG13 -0.19 -0.05 -0.04 -0.04 0.97 0.65 2cr6A20 VAL 23 HG23 -1.15 -0.01 -0.26 -0.04 0.95 -0.51 2cr6A20 ASP 24 H -0.06 0.19 0.07 -0.55 8.40 8.05 2cr6A20 ASP 24 HA 0.01 0.31 0.67 -0.75 4.63 4.86 2cr6A20 ASP 24 HB2 0.00 -0.03 -0.02 -0.04 2.71 2.62 2cr6A20 ASP 24 HB3 0.00 0.09 -0.11 -0.04 2.70 2.65 2cr6A20 VAL 25 H 0.01 0.48 0.16 -0.55 8.24 8.34 2cr6A20 VAL 25 HA -0.01 0.13 0.69 -0.75 4.13 4.19 2cr6A20 VAL 25 HB -0.01 -0.01 0.07 -0.04 2.12 2.12 2cr6A20 VAL 25 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 2cr6A20 VAL 25 HG23 -0.00 0.05 -0.34 -0.04 0.95 0.62 2cr6A20 GLN 26 H 0.00 0.10 0.11 -0.55 8.47 8.14 2cr6A20 GLN 26 HA 0.01 0.20 0.34 -0.75 4.36 4.16 2cr6A20 GLN 26 HB2 0.00 0.23 0.12 -0.04 2.15 2.46 2cr6A20 GLN 26 HB3 0.00 -0.08 0.15 -0.04 2.02 2.06 2cr6A20 GLN 26 HG2 0.01 -0.16 0.02 -0.04 2.40 2.22 2cr6A20 GLN 26 HG3 0.01 0.20 -0.18 -0.04 2.39 2.38 2cr6A20 GLN 26 HE21 0.01 0.06 -0.04 -0.04 6.97 6.96 2cr6A20 GLN 26 HE22 0.00 -0.00 0.02 -0.04 7.69 7.66 2cr6A20 GLU 27 H 0.01 0.69 0.08 -0.55 8.60 8.83 2cr6A20 GLU 27 HA 0.02 -0.02 0.11 -0.75 4.29 3.66 2cr6A20 GLU 27 HB2 0.02 -0.20 -0.29 -0.04 2.09 1.58 2cr6A20 GLU 27 HB3 0.02 0.12 -0.14 -0.04 1.99 1.94 2cr6A20 GLU 27 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 2cr6A20 GLU 27 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.17 2cr6A20 GLY 28 H 0.03 -0.07 -0.13 -0.55 8.43 7.71 2cr6A20 GLY 28 HA2 0.04 0.03 0.42 -0.51 4.01 3.99 2cr6A20 GLY 28 HA3 0.04 0.26 0.66 -0.51 4.01 4.45 2cr6A20 SER 29 H 0.02 0.40 -0.59 -0.55 8.46 7.74 2cr6A20 SER 29 HA 0.01 0.09 0.46 -0.75 4.49 4.30 2cr6A20 SER 29 HB2 0.01 0.14 -0.09 -0.04 3.95 3.96 2cr6A20 SER 29 HB3 -0.00 -0.12 0.10 -0.04 3.93 3.86 2cr6A20 SER 30 H -0.00 0.14 0.08 -0.55 8.46 8.13 2cr6A20 SER 30 HA 0.00 0.42 0.68 -0.75 4.49 4.84 2cr6A20 SER 30 HB2 -0.01 0.02 -0.25 -0.04 3.95 3.67 2cr6A20 SER 30 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.84 2cr6A20 ALA 31 H 0.02 0.51 0.01 -0.55 8.40 8.40 2cr6A20 ALA 31 HA -0.08 0.12 0.84 -0.75 4.34 4.46 2cr6A20 ALA 31 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 2cr6A20 THR 32 H -0.14 0.18 0.10 -0.55 8.28 7.87 2cr6A20 THR 32 HA -0.05 0.14 0.46 -0.75 4.39 4.19 2cr6A20 THR 32 HB -0.10 0.02 0.08 -0.04 4.32 4.27 2cr6A20 THR 32 HG23 -0.03 -0.04 -0.17 -0.04 1.22 0.94 2cr6A20 PHE 33 H 0.04 0.18 0.11 -0.55 8.34 8.12 2cr6A20 PHE 33 HA 0.05 0.15 0.94 -0.75 4.62 5.00 2cr6A20 PHE 33 HB2 -0.12 0.08 0.22 -0.04 3.15 3.29 2cr6A20 PHE 33 HB3 0.25 -0.01 0.08 -0.04 3.06 3.35 2cr6A20 PHE 33 HD2 0.04 0.10 -0.08 -0.04 7.28 7.30 2cr6A20 PHE 33 HE2 0.03 -0.04 -0.21 -0.04 7.38 7.11 2cr6A20 PHE 33 HZ 0.02 -0.06 -0.11 -0.04 7.32 7.13 2cr6A20 ARG 34 H 0.07 0.14 0.02 -0.55 8.46 8.14 2cr6A20 ARG 34 HA 0.17 0.19 0.57 -0.75 4.34 4.52 2cr6A20 ARG 34 HB2 0.07 -0.05 0.03 -0.04 1.90 1.91 2cr6A20 ARG 34 HB3 0.12 0.06 -0.10 -0.04 1.80 1.84 2cr6A20 ARG 34 HG2 0.27 0.01 -0.10 -0.04 1.67 1.81 2cr6A20 ARG 34 HG3 0.12 -0.05 -0.12 -0.04 1.67 1.58 2cr6A20 ARG 34 HD2 0.09 0.01 -0.07 -0.04 3.22 3.21 2cr6A20 ARG 34 HD3 0.12 0.03 -0.09 -0.04 3.22 3.24 2cr6A20 CYS 35 H 0.13 0.20 0.09 -0.55 8.50 8.37 2cr6A20 CYS 35 HA -0.03 0.30 0.41 -0.75 4.58 4.50 2cr6A20 CYS 35 HB2 -0.22 -0.08 -0.03 -0.04 2.97 2.59 2cr6A20 CYS 35 HB3 0.02 0.10 -0.23 -0.04 2.97 2.82 2cr6A20 ARG 36 H -0.18 0.61 0.13 -0.55 8.46 8.46 2cr6A20 ARG 36 HA -0.44 0.50 1.08 -0.75 4.34 4.74 2cr6A20 ARG 36 HB2 -0.66 0.01 0.01 -0.04 1.90 1.22 2cr6A20 ARG 36 HB3 -0.26 -0.27 0.19 -0.04 1.80 1.42 2cr6A20 ARG 36 HG2 -0.33 0.04 -0.09 -0.04 1.67 1.25 2cr6A20 ARG 36 HG3 -1.34 0.07 -0.15 -0.04 1.67 0.21 2cr6A20 ARG 36 HD2 -0.17 -0.02 -0.06 -0.04 3.22 2.94 2cr6A20 ARG 36 HD3 -0.14 -0.10 -0.06 -0.04 3.22 2.88 2cr6A20 ILE 37 H -0.11 0.63 0.25 -0.55 8.25 8.47 2cr6A20 ILE 37 HA -0.05 -0.04 1.01 -0.75 4.18 4.35 2cr6A20 ILE 37 HB -0.02 0.04 -0.12 -0.04 1.89 1.75 2cr6A20 ILE 37 HG12 0.11 -0.04 -0.10 -0.04 1.49 1.43 2cr6A20 ILE 37 HG13 0.19 0.08 0.15 -0.04 1.21 1.59 2cr6A20 ILE 37 HG23 -0.17 -0.01 -0.31 -0.04 0.93 0.40 2cr6A20 ILE 37 HD13 0.05 0.03 -0.20 -0.04 0.88 0.72 2cr6A20 SER 38 H 0.01 0.41 0.23 -0.55 8.46 8.56 2cr6A20 SER 38 HA 0.05 0.04 0.44 -0.75 4.49 4.26 2cr6A20 SER 38 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 2cr6A20 SER 38 HB3 0.06 0.10 0.20 -0.04 3.93 4.25 2cr6A20 PRO 39 HA 0.08 0.08 0.36 -0.51 4.44 4.45 2cr6A20 PRO 39 HB2 0.10 -0.15 0.02 -0.04 2.28 2.21 2cr6A20 PRO 39 HB3 0.09 0.09 0.10 -0.04 2.02 2.26 2cr6A20 PRO 39 HG2 0.23 -0.01 -0.15 -0.04 2.03 2.07 2cr6A20 PRO 39 HG3 0.15 0.07 -0.01 -0.04 2.03 2.19 2cr6A20 PRO 39 HD2 0.30 0.13 0.17 -0.04 3.68 4.24 2cr6A20 PRO 39 HD3 0.15 0.18 0.07 -0.04 3.65 4.01 2cr6A20 ALA 40 H 0.06 0.16 0.12 -0.55 8.40 8.20 2cr6A20 ALA 40 HA 0.05 0.26 0.49 -0.75 4.34 4.38 2cr6A20 ALA 40 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.40 2cr6A20 ASN 41 H 0.11 -0.03 -0.54 -0.55 8.53 7.51 2cr6A20 ASN 41 HA 0.09 0.25 0.82 -0.75 4.76 5.16 2cr6A20 ASN 41 HB2 0.05 -0.06 -0.06 -0.04 2.88 2.77 2cr6A20 ASN 41 HB3 0.06 -0.01 0.05 -0.04 2.79 2.85 2cr6A20 ASN 41 HD21 0.05 0.03 0.03 -0.04 7.03 7.10 2cr6A20 ASN 41 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 2cr6A20 TYR 42 H 0.26 0.28 -0.36 -0.55 8.29 7.91 2cr6A20 TYR 42 HA 0.06 0.08 0.67 -0.75 4.56 4.62 2cr6A20 TYR 42 HB2 0.08 -0.04 -0.09 -0.04 3.06 2.97 2cr6A20 TYR 42 HB3 0.17 0.07 -0.04 -0.04 2.98 3.13 2cr6A20 TYR 42 HD2 0.00 -0.00 -0.31 -0.04 7.15 6.79 2cr6A20 TYR 42 HE2 -0.11 0.07 -0.05 -0.04 6.85 6.72 2cr6A20 GLU 43 H -0.37 0.25 0.18 -0.55 8.60 8.12 2cr6A20 GLU 43 HA 0.06 0.07 0.09 -0.75 4.29 3.76 2cr6A20 GLU 43 HB2 0.07 -0.04 -0.02 -0.04 2.09 2.06 2cr6A20 GLU 43 HB3 0.23 0.13 0.09 -0.04 1.99 2.39 2cr6A20 GLU 43 HG2 0.14 0.04 -0.83 -0.04 2.34 1.64 2cr6A20 GLU 43 HG3 0.02 0.02 -0.27 -0.04 2.34 2.06 2cr6A20 PRO 44 HA 0.06 0.09 0.33 -0.51 4.44 4.41 2cr6A20 PRO 44 HB2 0.06 0.12 0.06 -0.04 2.28 2.47 2cr6A20 PRO 44 HB3 0.05 0.03 0.12 -0.04 2.02 2.18 2cr6A20 PRO 44 HG2 0.03 0.02 -0.02 -0.04 2.03 2.02 2cr6A20 PRO 44 HG3 0.04 0.03 0.08 -0.04 2.03 2.13 2cr6A20 PRO 44 HD2 -0.06 0.09 0.32 -0.04 3.68 3.98 2cr6A20 PRO 44 HD3 -0.02 0.08 0.21 -0.04 3.65 3.89 2cr6A20 VAL 45 H 0.08 0.16 0.16 -0.55 8.24 8.08 2cr6A20 VAL 45 HA -0.25 0.22 0.96 -0.75 4.13 4.30 2cr6A20 VAL 45 HB 0.02 0.06 -0.00 -0.04 2.12 2.16 2cr6A20 VAL 45 HG13 -0.51 0.02 -0.12 -0.04 0.97 0.32 2cr6A20 VAL 45 HG23 0.37 -0.01 -0.02 -0.04 0.95 1.24 2cr6A20 HIS 46 H -0.55 0.46 0.28 -0.55 8.41 8.05 2cr6A20 HIS 46 HA 0.04 0.19 0.98 -0.75 4.63 5.08 2cr6A20 HIS 46 HB2 -0.07 -0.02 0.08 -0.04 3.26 3.22 2cr6A20 HIS 46 HB3 0.03 0.01 0.02 -0.04 3.20 3.22 2cr6A20 HIS 46 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.85 2cr6A20 HIS 46 HE1 0.02 -0.00 -0.13 -0.04 7.75 7.60 2cr6A20 TRP 47 H -0.03 0.29 0.23 -0.55 7.97 7.91 2cr6A20 TRP 47 HA 0.06 0.11 0.84 -0.75 4.62 4.87 2cr6A20 TRP 47 HB2 -0.12 0.11 0.03 -0.04 3.23 3.22 2cr6A20 TRP 47 HB3 -0.05 -0.00 -0.08 -0.04 3.23 3.06 2cr6A20 TRP 47 HD1 0.06 0.06 -0.43 -0.04 7.22 6.87 2cr6A20 TRP 47 HE1 0.20 -0.00 -0.21 -0.04 10.20 10.14 2cr6A20 TRP 47 HE3 0.01 -0.02 -0.07 -0.04 7.59 7.47 2cr6A20 TRP 47 HZ2 0.09 0.01 -0.20 -0.04 7.44 7.30 2cr6A20 TRP 47 HZ3 0.02 -0.06 -0.05 -0.04 7.13 7.00 2cr6A20 TRP 47 HH2 -0.03 0.18 -0.08 -0.04 7.19 7.22 2cr6A20 PHE 48 H 0.32 0.20 -0.04 -0.55 8.34 8.27 2cr6A20 PHE 48 HA 0.05 0.19 0.89 -0.75 4.62 4.99 2cr6A20 PHE 48 HB2 0.12 0.13 -0.01 -0.04 3.15 3.36 2cr6A20 PHE 48 HB3 0.07 -0.05 -0.15 -0.04 3.06 2.89 2cr6A20 PHE 48 HD2 -0.02 0.12 -0.28 -0.04 7.28 7.07 2cr6A20 PHE 48 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.13 2cr6A20 PHE 48 HZ -0.09 -0.02 -0.10 -0.04 7.32 7.07 2cr6A20 LEU 49 H 0.21 0.62 0.11 -0.55 8.37 8.76 2cr6A20 LEU 49 HA 0.07 0.08 0.73 -0.75 4.35 4.48 2cr6A20 LEU 49 HB2 0.01 -0.01 -0.19 -0.04 1.64 1.41 2cr6A20 LEU 49 HB3 0.04 0.10 0.11 -0.04 1.64 1.85 2cr6A20 LEU 49 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 2cr6A20 LEU 49 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2cr6A20 LEU 49 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 2cr6A20 ASP 50 H 0.16 0.41 0.07 -0.55 8.40 8.49 2cr6A20 ASP 50 HA 0.24 0.06 0.42 -0.75 4.63 4.59 2cr6A20 ASP 50 HB2 0.07 0.11 -0.43 -0.04 2.71 2.42 2cr6A20 ASP 50 HB3 0.08 0.05 0.16 -0.04 2.70 2.95 2cr6A20 LYS 51 H 0.10 0.51 0.35 -0.55 8.42 8.82 2cr6A20 LYS 51 HA 0.05 0.12 0.57 -0.75 4.32 4.30 2cr6A20 LYS 51 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 2cr6A20 LYS 51 HB3 0.02 -0.01 0.19 -0.04 1.79 1.96 2cr6A20 LYS 51 HG2 0.05 -0.07 -0.67 -0.04 1.46 0.74 2cr6A20 LYS 51 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.34 2cr6A20 LYS 51 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 2cr6A20 LYS 51 HD3 -0.02 -0.00 0.16 -0.04 1.68 1.77 2cr6A20 LYS 51 HE2 -0.10 -0.02 0.06 -0.04 2.99 2.89 2cr6A20 LYS 51 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 2cr6A20 THR 52 H 0.15 0.12 -0.10 -0.55 8.28 7.91 2cr6A20 THR 52 HA 0.10 0.15 0.66 -0.75 4.39 4.54 2cr6A20 THR 52 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 2cr6A20 THR 52 HG23 0.03 0.03 0.03 -0.04 1.22 1.26 2cr6A20 PRO 53 HA -0.42 0.10 0.58 -0.51 4.44 4.20 2cr6A20 PRO 53 HB2 -0.34 0.05 -0.04 -0.04 2.28 1.91 2cr6A20 PRO 53 HB3 -0.10 0.01 0.07 -0.04 2.02 1.95 2cr6A20 PRO 53 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 2cr6A20 PRO 53 HG3 0.12 -0.01 0.03 -0.04 2.03 2.13 2cr6A20 PRO 53 HD2 0.07 0.14 0.22 -0.04 3.68 4.06 2cr6A20 PRO 53 HD3 0.17 0.13 0.09 -0.04 3.65 4.00 2cr6A20 LEU 54 H -0.61 0.71 0.35 -0.55 8.37 8.28 2cr6A20 LEU 54 HA -0.26 0.15 0.89 -0.75 4.35 4.38 2cr6A20 LEU 54 HB2 -0.08 -0.05 -0.12 -0.04 1.64 1.35 2cr6A20 LEU 54 HB3 -0.12 -0.04 -0.11 -0.04 1.64 1.33 2cr6A20 LEU 54 HG -0.08 0.07 -0.60 -0.04 1.64 0.99 2cr6A20 LEU 54 HD13 0.02 -0.05 -0.42 -0.04 0.93 0.44 2cr6A20 LEU 54 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 2cr6A20 HIS 55 H -0.13 0.25 0.11 -0.55 8.41 8.10 2cr6A20 HIS 55 HA -0.00 0.15 0.77 -0.75 4.63 4.78 2cr6A20 HIS 55 HB2 -0.01 0.02 -0.09 -0.04 3.26 3.15 2cr6A20 HIS 55 HB3 0.00 0.03 0.03 -0.04 3.20 3.22 2cr6A20 HIS 55 HD2 -0.03 0.04 -0.15 -0.04 6.97 6.78 2cr6A20 HIS 55 HE1 -0.17 -0.03 -0.01 -0.04 7.75 7.49 2cr6A20 ALA 56 H 0.09 0.15 0.04 -0.55 8.40 8.13 2cr6A20 ALA 56 HA -0.00 0.10 0.23 -0.75 4.34 3.90 2cr6A20 ALA 56 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 2cr6A20 ASN 57 H 0.00 0.12 0.13 -0.55 8.53 8.24 2cr6A20 ASN 57 HA 0.01 0.14 0.72 -0.75 4.76 4.89 2cr6A20 ASN 57 HB2 0.02 0.00 0.17 -0.04 2.88 3.03 2cr6A20 ASN 57 HB3 0.01 -0.01 0.15 -0.04 2.79 2.91 2cr6A20 ASN 57 HD21 0.07 0.10 -0.14 -0.04 7.03 7.02 2cr6A20 ASN 57 HD22 0.10 -0.04 -0.19 -0.04 7.74 7.56 2cr6A20 GLU 58 H 0.00 0.20 -0.06 -0.55 8.60 8.19 2cr6A20 GLU 58 HA -0.01 0.02 0.36 -0.75 4.29 3.92 2cr6A20 GLU 58 HB2 -0.01 -0.04 -0.29 -0.04 2.09 1.72 2cr6A20 GLU 58 HB3 -0.01 0.08 0.37 -0.04 1.99 2.39 2cr6A20 GLU 58 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 2cr6A20 GLU 58 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 2cr6A20 LEU 59 H -0.01 0.67 0.09 -0.55 8.37 8.58 2cr6A20 LEU 59 HA -0.01 0.10 0.56 -0.75 4.35 4.24 2cr6A20 LEU 59 HB2 -0.00 -0.09 0.15 -0.04 1.64 1.66 2cr6A20 LEU 59 HB3 -0.00 0.10 -0.12 -0.04 1.64 1.58 2cr6A20 LEU 59 HG -0.01 -0.01 0.11 -0.04 1.64 1.70 2cr6A20 LEU 59 HD13 0.00 0.03 0.06 -0.04 0.93 0.99 2cr6A20 LEU 59 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 2cr6A20 ASN 60 H -0.01 0.14 0.01 -0.55 8.53 8.12 2cr6A20 ASN 60 HA -0.04 -0.01 0.37 -0.75 4.76 4.32 2cr6A20 ASN 60 HB2 -0.02 -0.10 0.12 -0.04 2.88 2.85 2cr6A20 ASN 60 HB3 -0.06 -0.01 -0.37 -0.04 2.79 2.31 2cr6A20 ASN 60 HD21 -0.06 -0.05 -0.06 -0.04 7.03 6.82 2cr6A20 ASN 60 HD22 -0.05 0.04 0.01 -0.04 7.74 7.71 2cr6A20 GLU 61 H -0.07 0.31 0.07 -0.55 8.60 8.37 2cr6A20 GLU 61 HA -0.04 0.15 0.90 -0.75 4.29 4.55 2cr6A20 GLU 61 HB2 -0.04 0.25 0.11 -0.04 2.09 2.37 2cr6A20 GLU 61 HB3 -0.05 -0.21 0.05 -0.04 1.99 1.74 2cr6A20 GLU 61 HG2 -0.02 0.06 0.00 -0.04 2.34 2.34 2cr6A20 GLU 61 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 2cr6A20 ILE 62 H -0.03 0.22 0.06 -0.55 8.25 7.95 2cr6A20 ILE 62 HA -0.15 0.36 1.06 -0.75 4.18 4.69 2cr6A20 ILE 62 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 2cr6A20 ILE 62 HG12 -0.43 0.05 -0.14 -0.04 1.49 0.93 2cr6A20 ILE 62 HG13 -0.25 0.06 -0.76 -0.04 1.21 0.23 2cr6A20 ILE 62 HG23 0.09 0.03 -0.10 -0.04 0.93 0.90 2cr6A20 ILE 62 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.61 2cr6A20 ASP 63 H -0.01 0.48 0.23 -0.55 8.40 8.55 2cr6A20 ASP 63 HA 0.05 0.20 0.83 -0.75 4.63 4.96 2cr6A20 ASP 63 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2cr6A20 ASP 63 HB3 0.04 -0.04 0.06 -0.04 2.70 2.72 2cr6A20 ALA 64 H 0.06 0.13 0.05 -0.55 8.40 8.10 2cr6A20 ALA 64 HA 0.09 0.18 0.77 -0.75 4.34 4.63 2cr6A20 ALA 64 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 2cr6A20 GLN 65 H 0.05 0.23 0.11 -0.55 8.47 8.31 2cr6A20 GLN 65 HA 0.01 0.01 0.41 -0.75 4.36 4.04 2cr6A20 GLN 65 HB2 0.09 0.18 0.16 -0.04 2.15 2.54 2cr6A20 GLN 65 HB3 -0.02 0.10 0.06 -0.04 2.02 2.12 2cr6A20 GLN 65 HG2 -0.02 0.02 0.08 -0.04 2.40 2.44 2cr6A20 GLN 65 HG3 0.01 -0.10 0.06 -0.04 2.39 2.32 2cr6A20 GLN 65 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 2cr6A20 GLN 65 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2cr6A20 PRO 66 HA 0.03 0.07 0.54 -0.51 4.44 4.57 2cr6A20 PRO 66 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2cr6A20 PRO 66 HB3 0.01 0.04 0.14 -0.04 2.02 2.18 2cr6A20 PRO 66 HG2 -0.05 0.03 0.13 -0.04 2.03 2.10 2cr6A20 PRO 66 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 2cr6A20 PRO 66 HD2 -0.03 0.07 0.24 -0.04 3.68 3.91 2cr6A20 PRO 66 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 2cr6A20 GLY 67 H 0.06 0.17 0.25 -0.55 8.43 8.36 2cr6A20 GLY 67 HA2 0.09 -0.01 0.34 -0.51 4.01 3.92 2cr6A20 GLY 67 HA3 0.21 0.19 0.73 -0.51 4.01 4.64 2cr6A20 GLY 68 H 0.04 0.15 0.14 -0.55 8.43 8.21 2cr6A20 GLY 68 HA2 -0.12 0.15 0.37 -0.51 4.01 3.90 2cr6A20 GLY 68 HA3 -0.05 0.08 0.56 -0.51 4.01 4.09 2cr6A20 TYR 69 H 0.08 0.28 -0.38 -0.55 8.29 7.72 2cr6A20 TYR 69 HA -0.05 0.36 0.86 -0.75 4.56 4.97 2cr6A20 TYR 69 HB2 -0.04 0.01 -0.15 -0.04 3.06 2.84 2cr6A20 TYR 69 HB3 -0.01 -0.10 -0.07 -0.04 2.98 2.76 2cr6A20 TYR 69 HD2 -0.01 -0.05 -0.30 -0.04 7.15 6.75 2cr6A20 TYR 69 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2cr6A20 HIS 70 H 0.02 0.50 0.16 -0.55 8.41 8.54 2cr6A20 HIS 70 HA 0.19 0.13 0.71 -0.75 4.63 4.91 2cr6A20 HIS 70 HB2 0.26 -0.03 0.12 -0.04 3.26 3.57 2cr6A20 HIS 70 HB3 0.57 0.03 -0.02 -0.04 3.20 3.74 2cr6A20 HIS 70 HD2 0.24 0.07 0.02 -0.04 6.97 7.26 2cr6A20 HIS 70 HE1 0.19 0.07 -0.02 -0.04 7.75 7.95 2cr6A20 VAL 71 H 0.15 0.23 0.11 -0.55 8.24 8.18 2cr6A20 VAL 71 HA 0.08 0.24 0.74 -0.75 4.13 4.44 2cr6A20 VAL 71 HB 0.02 -0.10 0.03 -0.04 2.12 2.03 2cr6A20 VAL 71 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 2cr6A20 VAL 71 HG23 0.08 0.00 -0.19 -0.04 0.95 0.79 2cr6A20 LEU 72 H -0.13 0.21 0.07 -0.55 8.37 7.97 2cr6A20 LEU 72 HA -0.39 0.38 1.10 -0.75 4.35 4.69 2cr6A20 LEU 72 HB2 -2.05 0.04 -0.10 -0.04 1.64 -0.51 2cr6A20 LEU 72 HB3 -0.79 -0.00 0.21 -0.04 1.64 1.01 2cr6A20 LEU 72 HG -0.31 -0.04 -0.31 -0.04 1.64 0.94 2cr6A20 LEU 72 HD13 -0.72 0.00 -0.19 -0.04 0.93 -0.02 2cr6A20 LEU 72 HD23 -0.28 -0.01 -0.08 -0.04 0.89 0.47 2cr6A20 THR 73 H -0.13 0.57 0.08 -0.55 8.28 8.25 2cr6A20 THR 73 HA -0.03 0.24 0.60 -0.75 4.39 4.45 2cr6A20 THR 73 HB -0.04 0.02 0.13 -0.04 4.32 4.38 2cr6A20 THR 73 HG23 -0.03 0.00 -0.27 -0.04 1.22 0.88 2cr6A20 LEU 74 H 0.04 0.55 0.02 -0.55 8.37 8.44 2cr6A20 LEU 74 HA -0.03 -0.01 0.51 -0.75 4.35 4.06 2cr6A20 LEU 74 HB2 0.08 -0.00 0.15 -0.04 1.64 1.82 2cr6A20 LEU 74 HB3 0.02 0.06 -0.07 -0.04 1.64 1.61 2cr6A20 LEU 74 HG -0.06 -0.03 -0.17 -0.04 1.64 1.34 2cr6A20 LEU 74 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2cr6A20 LEU 74 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.68 2cr6A20 ARG 75 H -0.01 0.26 -0.03 -0.55 8.46 8.13 2cr6A20 ARG 75 HA 0.00 0.14 0.46 -0.75 4.34 4.18 2cr6A20 ARG 75 HB2 -0.01 0.01 -0.02 -0.04 1.90 1.85 2cr6A20 ARG 75 HB3 -0.00 -0.03 0.00 -0.04 1.80 1.73 2cr6A20 ARG 75 HG2 -0.01 -0.15 -0.17 -0.04 1.67 1.30 2cr6A20 ARG 75 HG3 -0.02 0.26 0.03 -0.04 1.67 1.90 2cr6A20 ARG 75 HD2 -0.01 0.17 0.05 -0.04 3.22 3.38 2cr6A20 ARG 75 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2cr6A20 GLN 76 H 0.02 0.28 -0.00 -0.55 8.47 8.22 2cr6A20 GLN 76 HA 0.04 0.21 0.42 -0.75 4.36 4.26 2cr6A20 GLN 76 HB2 0.01 0.02 -0.34 -0.04 2.15 1.81 2cr6A20 GLN 76 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.98 2cr6A20 GLN 76 HG2 0.04 0.10 0.01 -0.04 2.40 2.50 2cr6A20 GLN 76 HG3 0.01 -0.06 -0.11 -0.04 2.39 2.18 2cr6A20 GLN 76 HE21 0.08 -0.04 -0.41 -0.04 6.97 6.56 2cr6A20 GLN 76 HE22 0.08 0.02 -0.13 -0.04 7.69 7.63 2cr6A20 LEU 77 H 0.03 0.13 -0.17 -0.55 8.37 7.81 2cr6A20 LEU 77 HA 0.03 0.21 0.51 -0.75 4.35 4.35 2cr6A20 LEU 77 HB2 0.03 -0.06 -0.02 -0.04 1.64 1.55 2cr6A20 LEU 77 HB3 0.04 -0.06 0.07 -0.04 1.64 1.65 2cr6A20 LEU 77 HG 0.03 0.16 -0.37 -0.04 1.64 1.42 2cr6A20 LEU 77 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.85 2cr6A20 LEU 77 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 2cr6A20 ALA 78 H 0.03 0.28 0.15 -0.55 8.40 8.31 2cr6A20 ALA 78 HA 0.02 0.21 0.79 -0.75 4.34 4.61 2cr6A20 ALA 78 HB3 0.02 0.02 -0.04 -0.04 1.41 1.38 2cr6A20 LEU 79 H 0.02 0.23 0.13 -0.55 8.37 8.20 2cr6A20 LEU 79 HA 0.02 0.19 0.40 -0.75 4.35 4.21 2cr6A20 LEU 79 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2cr6A20 LEU 79 HB3 0.01 0.07 0.08 -0.04 1.64 1.76 2cr6A20 LEU 79 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 2cr6A20 LEU 79 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 2cr6A20 LEU 79 HD23 0.01 0.06 -0.27 -0.04 0.89 0.65 2cr6A20 LYS 80 H 0.02 -0.02 -0.54 -0.55 8.42 7.33 2cr6A20 LYS 80 HA 0.02 0.23 0.67 -0.75 4.32 4.48 2cr6A20 LYS 80 HB2 0.02 0.07 0.14 -0.04 1.87 2.07 2cr6A20 LYS 80 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 2cr6A20 LYS 80 HG2 0.02 -0.04 -0.20 -0.04 1.46 1.21 2cr6A20 LYS 80 HG3 0.02 0.08 -0.04 -0.04 1.46 1.47 2cr6A20 LYS 80 HD2 0.02 0.06 -0.02 -0.04 1.69 1.70 2cr6A20 LYS 80 HD3 0.02 -0.18 -0.01 -0.04 1.68 1.46 2cr6A20 LYS 80 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2cr6A20 LYS 80 HE3 0.02 0.07 -0.05 -0.04 2.99 2.98 2cr6A20 ASP 81 H 0.03 0.24 -0.55 -0.55 8.40 7.57 2cr6A20 ASP 81 HA 0.03 0.23 0.80 -0.75 4.63 4.93 2cr6A20 ASP 81 HB2 0.03 -0.09 -0.01 -0.04 2.71 2.60 2cr6A20 ASP 81 HB3 0.04 0.14 0.08 -0.04 2.70 2.91 2cr6A20 SER 82 H 0.03 0.05 -0.06 -0.55 8.46 7.94 2cr6A20 SER 82 HA 0.05 0.07 0.33 -0.75 4.49 4.18 2cr6A20 SER 82 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 2cr6A20 SER 82 HB3 0.03 -0.10 0.23 -0.04 3.93 4.05 2cr6A20 GLY 83 H 0.04 0.23 0.25 -0.55 8.43 8.40 2cr6A20 GLY 83 HA2 0.02 0.11 0.58 -0.51 4.01 4.21 2cr6A20 GLY 83 HA3 0.02 -0.06 0.33 -0.51 4.01 3.80 2cr6A20 THR 84 H -0.05 0.10 0.09 -0.55 8.28 7.88 2cr6A20 THR 84 HA -0.12 0.16 0.86 -0.75 4.39 4.53 2cr6A20 THR 84 HB -0.40 -0.04 0.07 -0.04 4.32 3.90 2cr6A20 THR 84 HG23 -0.41 0.03 -0.26 -0.04 1.22 0.54 2cr6A20 ILE 85 H -0.20 0.27 0.22 -0.55 8.25 7.99 2cr6A20 ILE 85 HA -0.09 0.27 0.61 -0.75 4.18 4.21 2cr6A20 ILE 85 HB -0.25 -0.13 0.19 -0.04 1.89 1.66 2cr6A20 ILE 85 HG12 -0.72 -0.04 0.07 -0.04 1.49 0.76 2cr6A20 ILE 85 HG13 -2.45 0.02 -0.02 -0.04 1.21 -1.28 2cr6A20 ILE 85 HG23 0.18 0.01 -0.08 -0.04 0.93 1.00 2cr6A20 ILE 85 HD13 -0.31 0.01 -0.03 -0.04 0.88 0.50 2cr6A20 TYR 86 H 0.15 0.53 0.18 -0.55 8.29 8.60 2cr6A20 TYR 86 HA 0.02 0.35 0.82 -0.75 4.56 5.00 2cr6A20 TYR 86 HB2 0.08 -0.15 0.04 -0.04 3.06 2.99 2cr6A20 TYR 86 HB3 -0.05 0.04 0.06 -0.04 2.98 2.99 2cr6A20 TYR 86 HD2 -0.00 0.02 -0.00 -0.04 7.15 7.13 2cr6A20 TYR 86 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.81 2cr6A20 PHE 87 H 0.10 0.18 -0.18 -0.55 8.34 7.89 2cr6A20 PHE 87 HA -0.44 0.10 0.48 -0.75 4.62 4.01 2cr6A20 PHE 87 HB2 -0.72 0.02 0.03 -0.04 3.15 2.43 2cr6A20 PHE 87 HB3 -0.30 -0.21 0.05 -0.04 3.06 2.56 2cr6A20 PHE 87 HD2 -1.71 -0.09 -0.15 -0.04 7.28 5.29 2cr6A20 PHE 87 HE2 -0.51 -0.03 -0.17 -0.04 7.38 6.63 2cr6A20 PHE 87 HZ -0.41 0.02 -0.11 -0.04 7.32 6.79 2cr6A20 GLU 88 H -1.48 0.58 0.28 -0.55 8.60 7.44 2cr6A20 GLU 88 HA -0.36 0.22 0.79 -0.75 4.29 4.19 2cr6A20 GLU 88 HB2 0.11 -0.04 -0.08 -0.04 2.09 2.04 2cr6A20 GLU 88 HB3 -0.01 -0.05 -0.08 -0.04 1.99 1.81 2cr6A20 GLU 88 HG2 -0.14 0.08 0.01 -0.04 2.34 2.25 2cr6A20 GLU 88 HG3 -0.14 0.15 -0.24 -0.04 2.34 2.07 2cr6A20 ALA 89 H -0.32 0.32 -0.16 -0.55 8.40 7.70 2cr6A20 ALA 89 HA -0.36 0.09 0.51 -0.75 4.34 3.83 2cr6A20 ALA 89 HB3 -0.49 0.03 -0.10 -0.04 1.41 0.81 2cr6A20 GLY 90 H 0.01 0.17 0.03 -0.55 8.43 8.09 2cr6A20 GLY 90 HA2 0.09 0.08 0.24 -0.51 4.01 3.91 2cr6A20 GLY 90 HA3 -0.07 0.06 0.61 -0.51 4.01 4.10 2cr6A20 ASP 91 H -0.09 0.13 0.25 -0.55 8.40 8.14 2cr6A20 ASP 91 HA -0.06 0.25 0.88 -0.75 4.63 4.95 2cr6A20 ASP 91 HB2 -0.07 -0.06 0.13 -0.04 2.71 2.66 2cr6A20 ASP 91 HB3 -0.06 0.01 0.22 -0.04 2.70 2.83 2cr6A20 GLN 92 H -0.12 0.14 -0.27 -0.55 8.47 7.68 2cr6A20 GLN 92 HA -0.07 0.25 0.88 -0.75 4.36 4.67 2cr6A20 GLN 92 HB2 -0.09 0.08 -0.03 -0.04 2.15 2.07 2cr6A20 GLN 92 HB3 -0.04 -0.14 0.06 -0.04 2.02 1.86 2cr6A20 GLN 92 HG2 -0.14 -0.06 -0.16 -0.04 2.40 2.00 2cr6A20 GLN 92 HG3 -0.11 -0.11 -0.19 -0.04 2.39 1.93 2cr6A20 GLN 92 HE21 -0.11 0.03 -0.16 -0.04 6.97 6.69 2cr6A20 GLN 92 HE22 -0.07 -0.03 0.04 -0.04 7.69 7.59 2cr6A20 ARG 93 H -0.02 0.13 -0.00 -0.55 8.46 8.02 2cr6A20 ARG 93 HA -0.03 0.18 0.44 -0.75 4.34 4.18 2cr6A20 ARG 93 HB2 -0.07 0.10 -0.34 -0.04 1.90 1.55 2cr6A20 ARG 93 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 2cr6A20 ARG 93 HG2 0.09 0.10 -0.08 -0.04 1.67 1.74 2cr6A20 ARG 93 HG3 -0.08 0.08 0.06 -0.04 1.67 1.70 2cr6A20 ARG 93 HD2 -0.09 -0.06 -0.07 -0.04 3.22 2.96 2cr6A20 ARG 93 HD3 -0.19 -0.03 -0.07 -0.04 3.22 2.89 2cr6A20 ALA 94 H 0.14 0.14 0.03 -0.55 8.40 8.15 2cr6A20 ALA 94 HA 0.04 0.14 0.57 -0.75 4.34 4.34 2cr6A20 ALA 94 HB3 0.02 -0.05 0.09 -0.04 1.41 1.44 2cr6A20 SER 95 H 0.02 0.09 0.06 -0.55 8.46 8.08 2cr6A20 SER 95 HA -0.14 0.32 0.56 -0.75 4.49 4.48 2cr6A20 SER 95 HB2 -0.05 -0.03 -0.05 -0.04 3.95 3.78 2cr6A20 SER 95 HB3 0.04 0.14 -0.01 -0.04 3.93 4.06 2cr6A20 ALA 96 H -0.08 0.39 0.14 -0.55 8.40 8.31 2cr6A20 ALA 96 HA 0.06 0.33 0.87 -0.75 4.34 4.84 2cr6A20 ALA 96 HB3 0.26 -0.01 -0.17 -0.04 1.41 1.44 2cr6A20 ALA 97 H 0.07 0.33 0.16 -0.55 8.40 8.42 2cr6A20 ALA 97 HA 0.02 0.16 0.59 -0.75 4.34 4.36 2cr6A20 ALA 97 HB3 0.04 0.01 0.19 -0.04 1.41 1.61 2cr6A20 LEU 98 H 0.05 0.38 0.28 -0.55 8.37 8.53 2cr6A20 LEU 98 HA 0.32 0.10 0.74 -0.75 4.35 4.75 2cr6A20 LEU 98 HB2 0.16 -0.02 -0.01 -0.04 1.64 1.72 2cr6A20 LEU 98 HB3 0.03 -0.09 -0.06 -0.04 1.64 1.48 2cr6A20 LEU 98 HG 0.10 -0.11 -0.26 -0.04 1.64 1.33 2cr6A20 LEU 98 HD13 0.33 0.02 -0.19 -0.04 0.93 1.04 2cr6A20 LEU 98 HD23 0.01 0.06 -0.09 -0.04 0.89 0.83 2cr6A20 ARG 99 H 0.09 0.78 0.37 -0.55 8.46 9.15 2cr6A20 ARG 99 HA 0.05 0.13 0.89 -0.75 4.34 4.65 2cr6A20 ARG 99 HB2 0.03 0.10 0.27 -0.04 1.90 2.26 2cr6A20 ARG 99 HB3 0.03 -0.07 0.03 -0.04 1.80 1.74 2cr6A20 ARG 99 HG2 0.03 0.02 -0.07 -0.04 1.67 1.60 2cr6A20 ARG 99 HG3 0.04 0.02 -0.21 -0.04 1.67 1.48 2cr6A20 ARG 99 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2cr6A20 ARG 99 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 2cr6A20 VAL 100 H 0.03 0.22 0.10 -0.55 8.24 8.04 2cr6A20 VAL 100 HA 0.03 0.30 0.81 -0.75 4.13 4.51 2cr6A20 VAL 100 HB 0.03 -0.07 0.10 -0.04 2.12 2.13 2cr6A20 VAL 100 HG13 0.03 0.02 -0.26 -0.04 0.97 0.72 2cr6A20 VAL 100 HG23 0.06 -0.01 -0.44 -0.04 0.95 0.51 2cr6A20 THR 101 H 0.01 0.21 -0.10 -0.55 8.28 7.85 2cr6A20 THR 101 HA 0.01 0.14 0.65 -0.75 4.39 4.43 2cr6A20 THR 101 HB 0.01 -0.04 0.12 -0.04 4.32 4.36 2cr6A20 THR 101 HG23 0.01 0.00 -0.08 -0.04 1.22 1.10 2cr6A20 GLU 102 H 0.01 0.09 0.15 -0.55 8.60 8.30 2cr6A20 GLU 102 HA 0.01 0.03 0.40 -0.75 4.29 3.97 2cr6A20 GLU 102 HB2 0.00 -0.03 0.12 -0.04 2.09 2.15 2cr6A20 GLU 102 HB3 -0.00 0.13 0.04 -0.04 1.99 2.12 2cr6A20 GLU 102 HG2 -0.00 0.03 0.10 -0.04 2.34 2.42 2cr6A20 GLU 102 HG3 0.00 -0.02 0.10 -0.04 2.34 2.38 2cr6A20 LYS 103 H -0.00 0.15 0.18 -0.55 8.42 8.19 2cr6A20 LYS 103 HA 0.00 0.20 0.92 -0.75 4.32 4.69 2cr6A20 LYS 103 HB2 0.00 -0.03 0.00 -0.04 1.87 1.81 2cr6A20 LYS 103 HB3 0.01 0.15 -0.08 -0.04 1.79 1.82 2cr6A20 LYS 103 HG2 0.00 0.11 -0.09 -0.04 1.46 1.45 2cr6A20 LYS 103 HG3 -0.01 -0.13 0.07 -0.04 1.46 1.36 2cr6A20 LYS 103 HD2 -0.02 -0.04 -0.70 -0.04 1.69 0.89 2cr6A20 LYS 103 HD3 -0.01 0.07 -0.08 -0.04 1.68 1.61 2cr6A20 LYS 103 HE2 -0.05 0.09 -0.00 -0.04 2.99 2.98 2cr6A20 LYS 103 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2cr6A20 PRO 104 HA -0.01 0.08 0.45 -0.51 4.44 4.45 2cr6A20 PRO 104 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.30 2cr6A20 PRO 104 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2cr6A20 PRO 104 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2cr6A20 PRO 104 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2cr6A20 PRO 104 HD2 0.00 0.14 0.17 -0.04 3.68 3.96 2cr6A20 PRO 104 HD3 -0.00 0.15 0.17 -0.04 3.65 3.92 2cr6A20 SER 105 H -0.01 0.13 -0.15 -0.55 8.46 7.88 2cr6A20 SER 105 HA -0.04 0.02 0.32 -0.75 4.49 4.03 2cr6A20 SER 105 HB2 -0.04 0.08 0.23 -0.04 3.95 4.18 2cr6A20 SER 105 HB3 -0.02 -0.06 -0.39 -0.04 3.93 3.42 2cr6A20 VAL 106 H -0.06 0.24 0.06 -0.55 8.24 7.93 2cr6A20 VAL 106 HA -0.00 0.01 0.43 -0.75 4.13 3.81 2cr6A20 VAL 106 HB 0.03 0.18 0.07 -0.04 2.12 2.36 2cr6A20 VAL 106 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 2cr6A20 VAL 106 HG23 0.12 0.00 0.03 -0.04 0.95 1.06 2cr6A20 PHE 107 H 0.28 0.07 0.13 -0.55 8.34 8.27 2cr6A20 PHE 107 HA 0.00 0.01 0.38 -0.75 4.62 4.25 2cr6A20 PHE 107 HB2 0.00 -0.02 0.09 -0.04 3.15 3.18 2cr6A20 PHE 107 HB3 0.00 0.13 0.11 -0.04 3.06 3.27 2cr6A20 PHE 107 HD2 0.00 0.01 0.08 -0.04 7.28 7.33 2cr6A20 PHE 107 HE2 0.00 0.00 0.01 -0.04 7.38 7.36 2cr6A20 PHE 107 HZ 0.00 -0.00 0.00 -0.04 7.32 7.28 2cr6A20 SER 108 H 0.16 0.11 0.19 -0.55 8.46 8.37 2cr6A20 SER 108 HA 0.07 0.24 0.84 -0.75 4.49 4.88 2cr6A20 SER 108 HB2 0.03 0.01 -0.04 -0.04 3.95 3.91 2cr6A20 SER 108 HB3 0.04 0.05 0.06 -0.04 3.93 4.04 2cr6A20 ARG 109 H 0.04 0.04 -0.07 -0.55 8.46 7.91 2cr6A20 ARG 109 HA 0.03 0.17 0.37 -0.75 4.34 4.16 2cr6A20 ARG 109 HB2 0.03 -0.13 -0.00 -0.04 1.90 1.76 2cr6A20 ARG 109 HB3 0.02 -0.04 0.02 -0.04 1.80 1.77 2cr6A20 ARG 109 HG2 0.02 0.23 0.16 -0.04 1.67 2.04 2cr6A20 ARG 109 HG3 0.03 -0.19 0.02 -0.04 1.67 1.48 2cr6A20 ARG 109 HD2 0.02 0.00 0.02 -0.04 3.22 3.21 2cr6A20 ARG 109 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 2cr6A20 SER 110 H 0.02 0.15 0.06 -0.55 8.46 8.14 2cr6A20 SER 110 HA 0.03 -0.02 0.39 -0.75 4.49 4.13 2cr6A20 SER 110 HB2 0.03 -0.04 0.01 -0.04 3.95 3.92 2cr6A20 SER 110 HB3 0.05 0.18 0.15 -0.04 3.93 4.26 2cr6A20 GLY 111 H 0.02 0.16 -0.09 -0.55 8.43 7.97 2cr6A20 GLY 111 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2cr6A20 GLY 111 HA3 0.01 0.15 0.62 -0.51 4.01 4.28 2cr6A20 PRO 112 HA 0.02 0.07 0.46 -0.51 4.44 4.48 2cr6A20 PRO 112 HB2 0.02 0.03 0.07 -0.04 2.28 2.36 2cr6A20 PRO 112 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2cr6A20 PRO 112 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 2cr6A20 PRO 112 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 2cr6A20 PRO 112 HD2 0.02 -0.03 -0.05 -0.04 3.68 3.57 2cr6A20 PRO 112 HD3 0.02 0.18 0.07 -0.04 3.65 3.88 2cr6A20 SER 113 H 0.02 0.23 0.16 -0.55 8.46 8.32 2cr6A20 SER 113 HA 0.02 0.20 0.83 -0.75 4.49 4.78 2cr6A20 SER 113 HB2 0.01 0.04 0.16 -0.04 3.95 4.12 2cr6A20 SER 113 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 2cr6A20 SER 114 H 0.02 0.19 -0.30 -0.55 8.46 7.83 2cr6A20 SER 114 HA 0.01 0.17 0.92 -0.75 4.49 4.85 2cr6A20 SER 114 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 2cr6A20 SER 114 HB3 0.02 0.01 -0.00 -0.04 3.93 3.91 2cr6A20 GLY 115 H 0.01 0.25 0.01 -0.55 8.43 8.15 2cr6A20 GLY 115 HA2 0.01 0.22 0.52 -0.51 4.01 4.26 2cr6A20 GLY 115 HA3 0.01 0.05 0.09 -0.51 4.01 3.66