============================================================================= 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. TRP 12 1.040 1.692 -0.989 5.656 -99.200 -91.000 TRP6 12 1.020 2.893 -2.875 4.903 -99.200 -91.000 PHE 20 1.000 -5.560 -5.337 9.357 -99.200 -91.000 TYR 27 0.840 11.503 -1.333 6.846 -99.200 -91.000 PHE 29 1.000 4.907 -4.226 12.145 -99.200 -91.000 TRP 32 1.040 12.732 -8.610 8.373 -99.200 -91.000 TRP6 32 1.020 14.869 -7.648 8.106 -99.200 -91.000 TRP 38 1.040 6.275 2.909 -7.363 -99.200 -91.000 TRP6 38 1.020 7.082 0.841 -8.163 -99.200 -91.000 TYR 39 0.840 0.136 2.382 -7.888 -99.200 -91.000 HIS 47 0.900 -13.753 4.753 1.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr8A17 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.60 2cr8A17 GLY 1 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.61 2cr8A17 SER 2 H -0.00 0.18 0.01 -0.55 8.46 8.09 2cr8A17 SER 2 HA 0.00 0.12 0.92 -0.75 4.49 4.77 2cr8A17 SER 2 HB2 -0.00 0.05 0.14 -0.04 3.95 4.09 2cr8A17 SER 2 HB3 0.00 -0.03 0.02 -0.04 3.93 3.87 2cr8A17 SER 3 H 0.00 0.16 0.05 -0.55 8.46 8.12 2cr8A17 SER 3 HA 0.00 0.05 0.34 -0.75 4.49 4.12 2cr8A17 SER 3 HB2 0.00 -0.06 0.15 -0.04 3.95 4.00 2cr8A17 SER 3 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 2cr8A17 GLY 4 H 0.00 -0.03 -0.15 -0.55 8.43 7.71 2cr8A17 GLY 4 HA2 0.00 0.04 0.41 -0.51 4.01 3.94 2cr8A17 GLY 4 HA3 0.00 -0.01 0.22 -0.51 4.01 3.71 2cr8A17 SER 5 H 0.00 0.09 0.14 -0.55 8.46 8.15 2cr8A17 SER 5 HA 0.00 0.22 0.89 -0.75 4.49 4.84 2cr8A17 SER 5 HB2 0.00 -0.05 0.19 -0.04 3.95 4.05 2cr8A17 SER 5 HB3 0.00 -0.00 0.01 -0.04 3.93 3.89 2cr8A17 SER 6 H -0.00 0.35 0.19 -0.55 8.46 8.45 2cr8A17 SER 6 HA 0.00 0.12 0.57 -0.75 4.49 4.43 2cr8A17 SER 6 HB2 0.00 -0.09 0.08 -0.04 3.95 3.89 2cr8A17 SER 6 HB3 0.00 0.07 -0.30 -0.04 3.93 3.67 2cr8A17 GLY 7 H -0.00 0.11 0.02 -0.55 8.43 8.01 2cr8A17 GLY 7 HA2 -0.01 0.02 0.30 -0.51 4.01 3.82 2cr8A17 GLY 7 HA3 -0.01 0.18 0.66 -0.51 4.01 4.33 2cr8A17 SER 8 H -0.01 0.20 0.11 -0.55 8.46 8.21 2cr8A17 SER 8 HA -0.02 0.19 0.90 -0.75 4.49 4.81 2cr8A17 SER 8 HB2 -0.01 0.05 -0.10 -0.04 3.95 3.85 2cr8A17 SER 8 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 2cr8A17 GLU 9 H -0.03 0.22 0.03 -0.55 8.60 8.27 2cr8A17 GLU 9 HA -0.02 0.15 0.68 -0.75 4.29 4.34 2cr8A17 GLU 9 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 2cr8A17 GLU 9 HB3 -0.06 0.02 0.21 -0.04 1.99 2.12 2cr8A17 GLU 9 HG2 -0.04 -0.04 -0.12 -0.04 2.34 2.11 2cr8A17 GLU 9 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.28 2cr8A17 ASP 10 H -0.02 0.35 0.01 -0.55 8.40 8.19 2cr8A17 ASP 10 HA -0.07 0.12 0.72 -0.75 4.63 4.65 2cr8A17 ASP 10 HB2 -0.01 0.06 0.05 -0.04 2.71 2.77 2cr8A17 ASP 10 HB3 -0.04 -0.03 -0.02 -0.04 2.70 2.57 2cr8A17 GLU 11 H -0.11 0.22 0.01 -0.55 8.60 8.17 2cr8A17 GLU 11 HA 0.08 0.09 0.39 -0.75 4.29 4.10 2cr8A17 GLU 11 HB2 -0.08 -0.07 -0.06 -0.04 2.09 1.84 2cr8A17 GLU 11 HB3 -0.09 0.15 -0.16 -0.04 1.99 1.85 2cr8A17 GLU 11 HG2 0.00 -0.05 -0.30 -0.04 2.34 1.95 2cr8A17 GLU 11 HG3 -0.06 0.01 -0.16 -0.04 2.34 2.09 2cr8A17 TRP 12 H 0.12 0.37 0.15 -0.55 7.97 8.06 2cr8A17 TRP 12 HA 0.03 0.07 0.68 -0.75 4.62 4.65 2cr8A17 TRP 12 HB2 -0.03 0.03 0.07 -0.04 3.23 3.26 2cr8A17 TRP 12 HB3 -0.03 0.08 0.14 -0.04 3.23 3.38 2cr8A17 TRP 12 HD1 -0.03 -0.09 -0.01 -0.04 7.22 7.04 2cr8A17 TRP 12 HE1 -0.11 0.20 -0.20 -0.04 10.20 10.05 2cr8A17 TRP 12 HE3 -0.05 0.23 -0.20 -0.04 7.59 7.52 2cr8A17 TRP 12 HZ2 -0.25 -0.11 -0.65 -0.04 7.44 6.39 2cr8A17 TRP 12 HZ3 -0.06 -0.11 -0.00 -0.04 7.13 6.91 2cr8A17 TRP 12 HH2 -0.12 -0.15 -0.09 -0.04 7.19 6.78 2cr8A17 GLN 13 H 0.16 0.15 0.16 -0.55 8.47 8.40 2cr8A17 GLN 13 HA -0.23 0.02 0.30 -0.75 4.36 3.70 2cr8A17 GLN 13 HB2 0.01 0.05 0.03 -0.04 2.15 2.20 2cr8A17 GLN 13 HB3 0.04 0.02 0.04 -0.04 2.02 2.07 2cr8A17 GLN 13 HG2 -0.07 -0.01 -0.33 -0.04 2.40 1.95 2cr8A17 GLN 13 HG3 -0.25 -0.16 -0.04 -0.04 2.39 1.90 2cr8A17 GLN 13 HE21 -0.19 -0.03 -0.03 -0.04 6.97 6.68 2cr8A17 GLN 13 HE22 -0.11 0.02 -0.03 -0.04 7.69 7.53 2cr8A17 CYS 14 H -0.26 0.07 0.08 -0.55 8.50 7.85 2cr8A17 CYS 14 HA 0.13 0.29 0.93 -0.75 4.58 5.18 2cr8A17 CYS 14 HB2 -0.37 0.28 0.11 -0.04 2.97 2.95 2cr8A17 CYS 14 HB3 -0.19 -0.39 0.31 -0.04 2.97 2.67 2cr8A17 THR 15 H 0.10 0.30 0.13 -0.55 8.28 8.27 2cr8A17 THR 15 HA 0.00 0.16 0.54 -0.75 4.39 4.34 2cr8A17 THR 15 HB 0.04 0.03 0.08 -0.04 4.32 4.43 2cr8A17 THR 15 HG23 0.06 0.01 0.03 -0.04 1.22 1.28 2cr8A17 GLU 16 H 0.00 -0.17 -0.83 -0.55 8.60 7.05 2cr8A17 GLU 16 HA 0.02 0.27 0.86 -0.75 4.29 4.69 2cr8A17 GLU 16 HB2 0.05 -0.13 0.03 -0.04 2.09 1.99 2cr8A17 GLU 16 HB3 0.04 0.09 0.01 -0.04 1.99 2.09 2cr8A17 GLU 16 HG2 0.06 -0.12 -0.63 -0.04 2.34 1.61 2cr8A17 GLU 16 HG3 0.09 0.01 -0.07 -0.04 2.34 2.33 2cr8A17 CYS 17 H -0.03 -0.16 0.10 -0.55 8.50 7.86 2cr8A17 CYS 17 HA -0.02 0.31 0.89 -0.75 4.58 5.00 2cr8A17 CYS 17 HB2 -0.02 0.09 0.02 -0.04 2.97 3.02 2cr8A17 CYS 17 HB3 0.00 0.03 -0.10 -0.04 2.97 2.86 2cr8A17 LYS 18 H -0.09 -0.11 0.16 -0.55 8.42 7.84 2cr8A17 LYS 18 HA -0.18 0.11 0.44 -0.75 4.32 3.94 2cr8A17 LYS 18 HB2 -0.11 0.26 0.19 -0.04 1.87 2.18 2cr8A17 LYS 18 HB3 -0.15 -0.04 0.18 -0.04 1.79 1.74 2cr8A17 LYS 18 HG2 -0.06 -0.11 -0.42 -0.04 1.46 0.82 2cr8A17 LYS 18 HG3 -0.06 0.03 -0.16 -0.04 1.46 1.23 2cr8A17 LYS 18 HD2 -0.09 0.01 0.02 -0.04 1.69 1.58 2cr8A17 LYS 18 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 2cr8A17 LYS 18 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.87 2cr8A17 LYS 18 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2cr8A17 LYS 19 H -0.25 -0.02 0.05 -0.55 8.42 7.65 2cr8A17 LYS 19 HA -0.29 0.22 0.93 -0.75 4.32 4.43 2cr8A17 LYS 19 HB2 -0.11 0.05 -0.23 -0.04 1.87 1.53 2cr8A17 LYS 19 HB3 -0.18 -0.09 -0.05 -0.04 1.79 1.42 2cr8A17 LYS 19 HG2 -0.05 0.04 0.03 -0.04 1.46 1.45 2cr8A17 LYS 19 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.34 2cr8A17 LYS 19 HD2 -0.06 -0.05 -0.38 -0.04 1.69 1.15 2cr8A17 LYS 19 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.54 2cr8A17 LYS 19 HE2 0.14 -0.04 -0.04 -0.04 2.99 3.00 2cr8A17 LYS 19 HE3 0.29 0.01 -0.02 -0.04 2.99 3.24 2cr8A17 PHE 20 H -0.31 0.17 0.07 -0.55 8.34 7.72 2cr8A17 PHE 20 HA -0.33 0.09 0.24 -0.75 4.62 3.87 2cr8A17 PHE 20 HB2 -0.09 -0.01 0.08 -0.04 3.15 3.09 2cr8A17 PHE 20 HB3 -0.13 0.02 -0.11 -0.04 3.06 2.80 2cr8A17 PHE 20 HD2 -0.09 0.03 -0.12 -0.04 7.28 7.06 2cr8A17 PHE 20 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.29 2cr8A17 PHE 20 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 2cr8A17 ASN 21 H -0.65 0.40 0.13 -0.55 8.53 7.86 2cr8A17 ASN 21 HA -0.21 0.10 0.91 -0.75 4.76 4.81 2cr8A17 ASN 21 HB2 -2.31 0.17 0.05 -0.04 2.88 0.75 2cr8A17 ASN 21 HB3 -0.69 0.05 -0.08 -0.04 2.79 2.03 2cr8A17 ASN 21 HD21 -0.85 0.43 -0.25 -0.04 7.03 6.32 2cr8A17 ASN 21 HD22 -0.61 -0.20 -0.18 -0.04 7.74 6.71 2cr8A17 SER 22 H 0.33 0.09 0.11 -0.55 8.46 8.45 2cr8A17 SER 22 HA 0.10 0.09 0.34 -0.75 4.49 4.26 2cr8A17 SER 22 HB2 0.25 -0.06 0.13 -0.04 3.95 4.23 2cr8A17 SER 22 HB3 0.12 -0.03 0.10 -0.04 3.93 4.09 2cr8A17 PRO 23 HA 0.38 0.16 0.48 -0.51 4.44 4.95 2cr8A17 PRO 23 HB2 0.07 0.04 0.04 -0.04 2.28 2.39 2cr8A17 PRO 23 HB3 0.12 0.18 0.07 -0.04 2.02 2.35 2cr8A17 PRO 23 HG2 0.06 0.02 -0.01 -0.04 2.03 2.06 2cr8A17 PRO 23 HG3 0.04 -0.00 -0.03 -0.04 2.03 2.00 2cr8A17 PRO 23 HD2 0.08 0.03 0.19 -0.04 3.68 3.93 2cr8A17 PRO 23 HD3 0.07 0.11 0.06 -0.04 3.65 3.85 2cr8A17 SER 24 H 0.12 -0.11 -0.50 -0.55 8.46 7.42 2cr8A17 SER 24 HA 0.02 0.16 0.61 -0.75 4.49 4.53 2cr8A17 SER 24 HB2 0.05 -0.10 0.05 -0.04 3.95 3.91 2cr8A17 SER 24 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 2cr8A17 LYS 25 H 0.12 -0.08 -0.11 -0.55 8.42 7.80 2cr8A17 LYS 25 HA -0.14 0.01 0.39 -0.75 4.32 3.83 2cr8A17 LYS 25 HB2 0.19 0.06 -0.02 -0.04 1.87 2.05 2cr8A17 LYS 25 HB3 -0.18 0.01 0.02 -0.04 1.79 1.60 2cr8A17 LYS 25 HG2 0.07 -0.08 0.03 -0.04 1.46 1.44 2cr8A17 LYS 25 HG3 0.23 -0.02 0.04 -0.04 1.46 1.68 2cr8A17 LYS 25 HD2 -0.18 0.00 0.02 -0.04 1.69 1.50 2cr8A17 LYS 25 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 2cr8A17 LYS 25 HE2 -0.32 0.06 0.03 -0.04 2.99 2.73 2cr8A17 LYS 25 HE3 -0.15 -0.00 0.01 -0.04 2.99 2.81 2cr8A17 ARG 26 H -0.47 -0.03 0.15 -0.55 8.46 7.55 2cr8A17 ARG 26 HA -0.47 0.31 0.82 -0.75 4.34 4.25 2cr8A17 ARG 26 HB2 -0.13 0.09 0.02 -0.04 1.90 1.84 2cr8A17 ARG 26 HB3 -0.01 -0.10 0.11 -0.04 1.80 1.76 2cr8A17 ARG 26 HG2 -0.15 -0.11 -0.12 -0.04 1.67 1.25 2cr8A17 ARG 26 HG3 -0.20 0.10 0.03 -0.04 1.67 1.56 2cr8A17 ARG 26 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 2cr8A17 ARG 26 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2cr8A17 TYR 27 H -0.80 -0.02 0.09 -0.55 8.29 7.01 2cr8A17 TYR 27 HA -0.01 0.22 0.52 -0.75 4.56 4.55 2cr8A17 TYR 27 HB2 -0.15 0.03 -0.24 -0.04 3.06 2.66 2cr8A17 TYR 27 HB3 -0.08 0.00 -0.08 -0.04 2.98 2.79 2cr8A17 TYR 27 HD2 -0.21 0.02 -0.08 -0.04 7.15 6.83 2cr8A17 TYR 27 HE2 -0.13 0.04 0.00 -0.04 6.85 6.72 2cr8A17 CYS 28 H 0.29 0.44 -0.05 -0.55 8.50 8.63 2cr8A17 CYS 28 HA -0.14 0.15 0.36 -0.75 4.58 4.19 2cr8A17 CYS 28 HB2 0.23 0.33 0.18 -0.04 2.97 3.67 2cr8A17 CYS 28 HB3 0.10 -0.37 0.10 -0.04 2.97 2.76 2cr8A17 PHE 29 H -0.85 0.24 0.15 -0.55 8.34 7.32 2cr8A17 PHE 29 HA -0.01 0.14 0.50 -0.75 4.62 4.49 2cr8A17 PHE 29 HB2 0.02 0.04 0.22 -0.04 3.15 3.40 2cr8A17 PHE 29 HB3 -0.02 0.04 0.11 -0.04 3.06 3.15 2cr8A17 PHE 29 HD2 -0.01 0.03 -0.17 -0.04 7.28 7.09 2cr8A17 PHE 29 HE2 -0.04 -0.04 0.03 -0.04 7.38 7.29 2cr8A17 PHE 29 HZ -0.07 0.06 0.14 -0.04 7.32 7.40 2cr8A17 ARG 30 H 0.10 -0.13 -0.96 -0.55 8.46 6.92 2cr8A17 ARG 30 HA 0.24 0.27 0.83 -0.75 4.34 4.93 2cr8A17 ARG 30 HB2 0.14 -0.01 -0.22 -0.04 1.90 1.77 2cr8A17 ARG 30 HB3 0.04 -0.05 -0.09 -0.04 1.80 1.66 2cr8A17 ARG 30 HG2 0.13 0.06 0.08 -0.04 1.67 1.91 2cr8A17 ARG 30 HG3 0.09 0.01 -0.05 -0.04 1.67 1.69 2cr8A17 ARG 30 HD2 0.04 0.03 -0.05 -0.04 3.22 3.20 2cr8A17 ARG 30 HD3 0.04 -0.06 -0.19 -0.04 3.22 2.97 2cr8A17 CYS 31 H 0.14 -0.10 -0.03 -0.55 8.50 7.96 2cr8A17 CYS 31 HA 0.19 0.29 0.76 -0.75 4.58 5.06 2cr8A17 CYS 31 HB2 0.09 0.10 0.09 -0.04 2.97 3.20 2cr8A17 CYS 31 HB3 0.07 0.04 -0.17 -0.04 2.97 2.87 2cr8A17 TRP 32 H 0.49 0.14 -0.07 -0.55 7.97 7.98 2cr8A17 TRP 32 HA 0.14 0.12 0.29 -0.75 4.62 4.42 2cr8A17 TRP 32 HB2 0.05 0.05 -0.21 -0.04 3.23 3.08 2cr8A17 TRP 32 HB3 0.05 -0.01 0.17 -0.04 3.23 3.39 2cr8A17 TRP 32 HD1 0.09 -0.06 -0.17 -0.04 7.22 7.04 2cr8A17 TRP 32 HE1 0.09 0.03 -0.08 -0.04 10.20 10.20 2cr8A17 TRP 32 HE3 -0.01 -0.01 0.00 -0.04 7.59 7.53 2cr8A17 TRP 32 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.42 2cr8A17 TRP 32 HZ3 -0.04 -0.00 -0.01 -0.04 7.13 7.03 2cr8A17 TRP 32 HH2 -0.00 0.00 -0.02 -0.04 7.19 7.13 2cr8A17 ALA 33 H 0.20 -0.05 -0.23 -0.55 8.40 7.77 2cr8A17 ALA 33 HA 0.16 0.22 0.96 -0.75 4.34 4.93 2cr8A17 ALA 33 HB3 0.14 -0.00 0.07 -0.04 1.41 1.58 2cr8A17 LEU 34 H 0.13 0.22 0.04 -0.55 8.37 8.21 2cr8A17 LEU 34 HA 0.11 -0.04 0.27 -0.75 4.35 3.94 2cr8A17 LEU 34 HB2 0.08 0.03 0.02 -0.04 1.64 1.73 2cr8A17 LEU 34 HB3 0.06 0.03 0.09 -0.04 1.64 1.77 2cr8A17 LEU 34 HG 0.06 -0.04 -0.00 -0.04 1.64 1.62 2cr8A17 LEU 34 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2cr8A17 LEU 34 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 2cr8A17 ARG 35 H -0.01 0.06 0.06 -0.55 8.46 8.01 2cr8A17 ARG 35 HA -0.13 0.12 0.67 -0.75 4.34 4.25 2cr8A17 ARG 35 HB2 -0.09 -0.08 0.07 -0.04 1.90 1.76 2cr8A17 ARG 35 HB3 -0.11 0.05 -0.19 -0.04 1.80 1.51 2cr8A17 ARG 35 HG2 -0.69 0.00 0.05 -0.04 1.67 1.00 2cr8A17 ARG 35 HG3 -0.52 0.16 0.07 -0.04 1.67 1.34 2cr8A17 ARG 35 HD2 -0.60 0.06 0.07 -0.04 3.22 2.71 2cr8A17 ARG 35 HD3 -0.24 -0.08 0.01 -0.04 3.22 2.87 2cr8A17 LYS 36 H -0.01 0.14 0.13 -0.55 8.42 8.13 2cr8A17 LYS 36 HA 0.10 0.13 0.56 -0.75 4.32 4.35 2cr8A17 LYS 36 HB2 0.03 0.03 0.09 -0.04 1.87 1.99 2cr8A17 LYS 36 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.83 2cr8A17 LYS 36 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 2cr8A17 LYS 36 HG3 0.02 -0.00 -0.05 -0.04 1.46 1.38 2cr8A17 LYS 36 HD2 0.05 0.01 -0.01 -0.04 1.69 1.69 2cr8A17 LYS 36 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 2cr8A17 LYS 36 HE2 0.09 0.04 -0.02 -0.04 2.99 3.06 2cr8A17 LYS 36 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 2cr8A17 ASP 37 H -0.08 0.10 0.05 -0.55 8.40 7.92 2cr8A17 ASP 37 HA -0.51 0.08 0.76 -0.75 4.63 4.21 2cr8A17 ASP 37 HB2 -0.33 0.09 -0.06 -0.04 2.71 2.36 2cr8A17 ASP 37 HB3 -0.06 -0.02 0.02 -0.04 2.70 2.60 2cr8A17 TRP 38 H -0.55 0.17 0.09 -0.55 7.97 7.13 2cr8A17 TRP 38 HA -0.06 0.10 0.38 -0.75 4.62 4.28 2cr8A17 TRP 38 HB2 0.01 -0.01 -0.02 -0.04 3.23 3.16 2cr8A17 TRP 38 HB3 -0.01 0.05 0.05 -0.04 3.23 3.28 2cr8A17 TRP 38 HD1 0.08 0.02 -0.01 -0.04 7.22 7.28 2cr8A17 TRP 38 HE1 0.01 0.01 0.04 -0.04 10.20 10.22 2cr8A17 TRP 38 HE3 0.02 0.09 0.05 -0.04 7.59 7.71 2cr8A17 TRP 38 HZ2 -0.02 -0.01 0.03 -0.04 7.44 7.40 2cr8A17 TRP 38 HZ3 0.02 0.05 0.10 -0.04 7.13 7.25 2cr8A17 TRP 38 HH2 0.00 -0.01 0.04 -0.04 7.19 7.18 2cr8A17 TYR 39 H -0.45 -0.01 -0.01 -0.55 8.29 7.26 2cr8A17 TYR 39 HA 0.10 0.00 0.29 -0.75 4.56 4.20 2cr8A17 TYR 39 HB2 -0.03 -0.03 0.10 -0.04 3.06 3.06 2cr8A17 TYR 39 HB3 -0.13 -0.00 0.10 -0.04 2.98 2.90 2cr8A17 TYR 39 HD2 -0.43 -0.09 -0.10 -0.04 7.15 6.49 2cr8A17 TYR 39 HE2 -0.23 -0.01 -0.07 -0.04 6.85 6.50 2cr8A17 SER 40 H 0.05 0.07 0.10 -0.55 8.46 8.14 2cr8A17 SER 40 HA -0.08 -0.03 0.25 -0.75 4.49 3.88 2cr8A17 SER 40 HB2 -0.84 0.02 -0.36 -0.04 3.95 2.73 2cr8A17 SER 40 HB3 -0.27 0.07 0.20 -0.04 3.93 3.89 2cr8A17 ASP 41 H -0.06 -0.07 -0.33 -0.55 8.40 7.39 2cr8A17 ASP 41 HA -0.14 0.19 0.49 -0.75 4.63 4.41 2cr8A17 ASP 41 HB2 -0.08 0.00 0.03 -0.04 2.71 2.62 2cr8A17 ASP 41 HB3 -0.04 0.26 0.14 -0.04 2.70 3.02 2cr8A17 CYS 42 H -0.04 0.01 -0.14 -0.55 8.50 7.79 2cr8A17 CYS 42 HA -0.04 0.24 0.86 -0.75 4.58 4.89 2cr8A17 CYS 42 HB2 -0.02 -0.06 0.16 -0.04 2.97 3.01 2cr8A17 CYS 42 HB3 -0.02 -0.01 0.09 -0.04 2.97 2.99 2cr8A17 SER 43 H -0.05 0.37 -0.17 -0.55 8.46 8.06 2cr8A17 SER 43 HA -0.02 0.03 0.42 -0.75 4.49 4.17 2cr8A17 SER 43 HB2 -0.01 0.17 -0.20 -0.04 3.95 3.87 2cr8A17 SER 43 HB3 -0.03 -0.08 -0.15 -0.04 3.93 3.64 2cr8A17 LYS 44 H -0.03 0.16 0.08 -0.55 8.42 8.08 2cr8A17 LYS 44 HA -0.06 0.12 0.73 -0.75 4.32 4.35 2cr8A17 LYS 44 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.89 2cr8A17 LYS 44 HB3 -0.08 0.04 -0.14 -0.04 1.79 1.56 2cr8A17 LYS 44 HG2 -0.10 -0.03 -0.11 -0.04 1.46 1.18 2cr8A17 LYS 44 HG3 -0.18 0.01 -0.03 -0.04 1.46 1.21 2cr8A17 LYS 44 HD2 -0.14 -0.02 -0.00 -0.04 1.69 1.48 2cr8A17 LYS 44 HD3 -0.17 0.03 -0.04 -0.04 1.68 1.46 2cr8A17 LYS 44 HE2 -0.78 -0.02 -0.04 -0.04 2.99 2.11 2cr8A17 LYS 44 HE3 -0.69 -0.01 -0.13 -0.04 2.99 2.12 2cr8A17 LEU 45 H -0.03 0.14 0.14 -0.55 8.37 8.07 2cr8A17 LEU 45 HA 0.01 0.21 0.86 -0.75 4.35 4.68 2cr8A17 LEU 45 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 2cr8A17 LEU 45 HB3 -0.00 -0.03 0.14 -0.04 1.64 1.71 2cr8A17 LEU 45 HG 0.02 0.01 -0.29 -0.04 1.64 1.33 2cr8A17 LEU 45 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2cr8A17 LEU 45 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 2cr8A17 THR 46 H 0.01 0.07 0.11 -0.55 8.28 7.93 2cr8A17 THR 46 HA 0.04 0.18 0.79 -0.75 4.39 4.65 2cr8A17 THR 46 HB 0.02 -0.00 0.20 -0.04 4.32 4.50 2cr8A17 THR 46 HG23 0.03 0.00 -0.08 -0.04 1.22 1.14 2cr8A17 HIS 47 H 0.10 0.32 -0.01 -0.55 8.41 8.28 2cr8A17 HIS 47 HA 0.00 0.09 0.74 -0.75 4.63 4.71 2cr8A17 HIS 47 HB2 0.00 -0.07 -0.39 -0.04 3.26 2.76 2cr8A17 HIS 47 HB3 0.00 0.04 -0.06 -0.04 3.20 3.14 2cr8A17 HIS 47 HD2 -0.00 -0.01 -0.08 -0.04 6.97 6.83 2cr8A17 HIS 47 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 2cr8A17 SER 48 H 0.02 0.11 0.05 -0.55 8.46 8.09 2cr8A17 SER 48 HA -0.03 -0.03 0.36 -0.75 4.49 4.04 2cr8A17 SER 48 HB2 -0.05 0.05 0.05 -0.04 3.95 3.96 2cr8A17 SER 48 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.97 2cr8A17 GLY 49 H -0.03 0.06 0.20 -0.55 8.43 8.11 2cr8A17 GLY 49 HA2 -0.07 0.15 0.85 -0.51 4.01 4.43 2cr8A17 GLY 49 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 2cr8A17 PRO 50 HA -0.02 0.03 0.48 -0.51 4.44 4.42 2cr8A17 PRO 50 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 2cr8A17 PRO 50 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2cr8A17 PRO 50 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 2cr8A17 PRO 50 HG3 -0.01 0.03 0.08 -0.04 2.03 2.10 2cr8A17 PRO 50 HD2 -0.01 0.12 0.23 -0.04 3.68 3.97 2cr8A17 PRO 50 HD3 -0.02 0.13 0.19 -0.04 3.65 3.91 2cr8A17 SER 51 H -0.01 0.11 0.20 -0.55 8.46 8.21 2cr8A17 SER 51 HA -0.00 0.19 0.86 -0.75 4.49 4.79 2cr8A17 SER 51 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2cr8A17 SER 51 HB3 -0.01 0.04 0.02 -0.04 3.93 3.95 2cr8A17 SER 52 H -0.00 0.18 0.13 -0.55 8.46 8.21 2cr8A17 SER 52 HA -0.00 0.09 0.77 -0.75 4.49 4.59 2cr8A17 SER 52 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 2cr8A17 SER 52 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.89 2cr8A17 GLY 53 H -0.00 0.16 0.08 -0.55 8.43 8.12 2cr8A17 GLY 53 HA2 -0.00 0.09 0.13 -0.51 4.01 3.71 2cr8A17 GLY 53 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74