============================================================================= 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 1.422 -0.758 5.731 -99.200 -91.000 TRP6 12 1.020 2.660 -2.667 5.107 -99.200 -91.000 PHE 20 1.000 -5.515 -6.231 8.887 -99.200 -91.000 TYR 27 0.840 11.508 -2.125 6.654 -99.200 -91.000 PHE 29 1.000 5.507 -4.486 12.382 -99.200 -91.000 TRP 32 1.040 12.546 -9.858 7.992 -99.200 -91.000 TRP6 32 1.020 13.699 -11.916 7.951 -99.200 -91.000 TRP 38 1.040 -0.491 -6.348 -5.507 -99.200 -91.000 TRP6 38 1.020 1.254 -7.888 -5.122 -99.200 -91.000 TYR 39 0.840 -2.242 -5.555 -10.509 -99.200 -91.000 HIS 47 0.900 -20.386 -6.569 -2.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr8A6 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.60 2cr8A6 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61 2cr8A6 SER 2 H -0.00 0.08 0.10 -0.55 8.46 8.09 2cr8A6 SER 2 HA -0.00 -0.02 0.33 -0.75 4.49 4.04 2cr8A6 SER 2 HB2 -0.00 -0.06 -0.12 -0.04 3.95 3.73 2cr8A6 SER 2 HB3 -0.00 0.29 0.20 -0.04 3.93 4.37 2cr8A6 SER 3 H -0.00 0.13 -0.02 -0.55 8.46 8.01 2cr8A6 SER 3 HA -0.00 0.13 0.54 -0.75 4.49 4.40 2cr8A6 SER 3 HB2 -0.00 0.20 -0.47 -0.04 3.95 3.65 2cr8A6 SER 3 HB3 -0.00 -0.04 -0.22 -0.04 3.93 3.62 2cr8A6 GLY 4 H -0.00 0.21 0.04 -0.55 8.43 8.13 2cr8A6 GLY 4 HA2 -0.01 0.14 0.78 -0.51 4.01 4.41 2cr8A6 GLY 4 HA3 -0.01 0.05 0.39 -0.51 4.01 3.94 2cr8A6 SER 5 H -0.01 0.34 -0.16 -0.55 8.46 8.09 2cr8A6 SER 5 HA -0.01 0.22 0.77 -0.75 4.49 4.72 2cr8A6 SER 5 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2cr8A6 SER 5 HB3 -0.00 -0.00 -0.21 -0.04 3.93 3.67 2cr8A6 SER 6 H -0.01 0.16 -0.13 -0.55 8.46 7.93 2cr8A6 SER 6 HA -0.01 0.16 0.94 -0.75 4.49 4.82 2cr8A6 SER 6 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.02 2cr8A6 SER 6 HB3 -0.01 0.06 0.02 -0.04 3.93 3.95 2cr8A6 GLY 7 H -0.01 0.15 -0.02 -0.55 8.43 8.01 2cr8A6 GLY 7 HA2 -0.03 0.18 0.66 -0.51 4.01 4.31 2cr8A6 GLY 7 HA3 -0.02 -0.01 0.30 -0.51 4.01 3.76 2cr8A6 SER 8 H -0.02 0.25 0.08 -0.55 8.46 8.22 2cr8A6 SER 8 HA -0.01 0.00 0.50 -0.75 4.49 4.22 2cr8A6 SER 8 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 2cr8A6 SER 8 HB3 -0.04 0.15 -0.19 -0.04 3.93 3.82 2cr8A6 GLU 9 H -0.00 0.08 0.11 -0.55 8.60 8.24 2cr8A6 GLU 9 HA 0.01 0.02 0.33 -0.75 4.29 3.90 2cr8A6 GLU 9 HB2 0.02 -0.04 0.06 -0.04 2.09 2.09 2cr8A6 GLU 9 HB3 0.04 0.09 -0.05 -0.04 1.99 2.03 2cr8A6 GLU 9 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 2cr8A6 GLU 9 HG3 0.02 0.02 0.07 -0.04 2.34 2.42 2cr8A6 ASP 10 H 0.03 0.07 0.15 -0.55 8.40 8.11 2cr8A6 ASP 10 HA 0.02 0.10 0.62 -0.75 4.63 4.62 2cr8A6 ASP 10 HB2 0.06 0.09 0.06 -0.04 2.71 2.88 2cr8A6 ASP 10 HB3 0.03 -0.01 0.13 -0.04 2.70 2.82 2cr8A6 GLU 11 H 0.03 0.17 0.20 -0.55 8.60 8.46 2cr8A6 GLU 11 HA 0.12 0.09 0.55 -0.75 4.29 4.29 2cr8A6 GLU 11 HB2 0.01 -0.06 -0.02 -0.04 2.09 1.98 2cr8A6 GLU 11 HB3 -0.08 0.15 -0.04 -0.04 1.99 1.98 2cr8A6 GLU 11 HG2 -0.00 -0.03 -0.15 -0.04 2.34 2.12 2cr8A6 GLU 11 HG3 0.02 -0.00 -0.21 -0.04 2.34 2.10 2cr8A6 TRP 12 H -0.14 0.38 0.06 -0.55 7.97 7.72 2cr8A6 TRP 12 HA 0.02 0.13 0.89 -0.75 4.62 4.91 2cr8A6 TRP 12 HB2 -0.03 0.04 -0.02 -0.04 3.23 3.17 2cr8A6 TRP 12 HB3 -0.00 0.03 -0.05 -0.04 3.23 3.18 2cr8A6 TRP 12 HD1 0.01 -0.11 -0.11 -0.04 7.22 6.97 2cr8A6 TRP 12 HE1 -0.02 0.28 -0.06 -0.04 10.20 10.36 2cr8A6 TRP 12 HE3 -0.10 0.31 -0.27 -0.04 7.59 7.49 2cr8A6 TRP 12 HZ2 -0.11 -0.05 -0.49 -0.04 7.44 6.75 2cr8A6 TRP 12 HZ3 -0.12 -0.16 -0.02 -0.04 7.13 6.79 2cr8A6 TRP 12 HH2 -0.10 -0.21 -0.21 -0.04 7.19 6.63 2cr8A6 GLN 13 H 0.11 0.13 0.08 -0.55 8.47 8.24 2cr8A6 GLN 13 HA -0.45 0.03 0.27 -0.75 4.36 3.47 2cr8A6 GLN 13 HB2 -0.10 0.01 0.04 -0.04 2.15 2.06 2cr8A6 GLN 13 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.88 2cr8A6 GLN 13 HG2 -0.24 -0.00 -0.00 -0.04 2.40 2.11 2cr8A6 GLN 13 HG3 -0.35 0.10 -0.00 -0.04 2.39 2.10 2cr8A6 GLN 13 HE21 -0.33 -0.04 0.05 -0.04 6.97 6.61 2cr8A6 GLN 13 HE22 -0.73 0.01 0.08 -0.04 7.69 7.02 2cr8A6 CYS 14 H -0.44 0.09 -0.20 -0.55 8.50 7.40 2cr8A6 CYS 14 HA 0.02 0.25 0.71 -0.75 4.58 4.80 2cr8A6 CYS 14 HB2 -0.39 0.37 0.04 -0.04 2.97 2.94 2cr8A6 CYS 14 HB3 -0.28 -0.27 -0.02 -0.04 2.97 2.35 2cr8A6 THR 15 H -0.10 0.08 0.17 -0.55 8.28 7.87 2cr8A6 THR 15 HA -0.31 0.28 0.81 -0.75 4.39 4.42 2cr8A6 THR 15 HB -0.47 0.06 0.03 -0.04 4.32 3.90 2cr8A6 THR 15 HG23 -0.90 0.03 -0.09 -0.04 1.22 0.21 2cr8A6 GLU 16 H -0.11 -0.11 0.11 -0.55 8.60 7.95 2cr8A6 GLU 16 HA -0.07 0.28 0.71 -0.75 4.29 4.45 2cr8A6 GLU 16 HB2 -0.06 -0.16 0.20 -0.04 2.09 2.03 2cr8A6 GLU 16 HB3 -0.07 0.09 0.02 -0.04 1.99 2.00 2cr8A6 GLU 16 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 2cr8A6 GLU 16 HG3 -0.01 0.08 0.03 -0.04 2.34 2.39 2cr8A6 CYS 17 H -0.13 0.00 0.08 -0.55 8.50 7.90 2cr8A6 CYS 17 HA -0.12 0.32 0.68 -0.75 4.58 4.71 2cr8A6 CYS 17 HB2 -0.13 0.10 0.11 -0.04 2.97 3.01 2cr8A6 CYS 17 HB3 -0.13 0.05 0.00 -0.04 2.97 2.86 2cr8A6 LYS 18 H -0.18 -0.03 -0.73 -0.55 8.42 6.92 2cr8A6 LYS 18 HA -0.30 0.20 0.15 -0.75 4.32 3.61 2cr8A6 LYS 18 HB2 -0.19 0.08 -0.40 -0.04 1.87 1.32 2cr8A6 LYS 18 HB3 -0.30 -0.02 0.14 -0.04 1.79 1.57 2cr8A6 LYS 18 HG2 -0.15 -0.02 -0.06 -0.04 1.46 1.19 2cr8A6 LYS 18 HG3 -0.21 0.25 -0.01 -0.04 1.46 1.45 2cr8A6 LYS 18 HD2 -0.16 -0.22 -0.72 -0.04 1.69 0.55 2cr8A6 LYS 18 HD3 -0.12 0.00 -0.29 -0.04 1.68 1.23 2cr8A6 LYS 18 HE2 -0.14 -0.03 -0.00 -0.04 2.99 2.77 2cr8A6 LYS 18 HE3 -0.11 0.22 -0.01 -0.04 2.99 3.06 2cr8A6 LYS 19 H -0.29 -0.22 -0.89 -0.55 8.42 6.46 2cr8A6 LYS 19 HA -0.29 0.15 0.58 -0.75 4.32 4.01 2cr8A6 LYS 19 HB2 -0.19 0.10 -0.02 -0.04 1.87 1.72 2cr8A6 LYS 19 HB3 -0.30 -0.18 -0.03 -0.04 1.79 1.24 2cr8A6 LYS 19 HG2 -0.14 -0.06 -0.10 -0.04 1.46 1.12 2cr8A6 LYS 19 HG3 -0.19 0.13 -0.36 -0.04 1.46 1.01 2cr8A6 LYS 19 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.65 2cr8A6 LYS 19 HD3 -0.08 0.03 0.00 -0.04 1.68 1.60 2cr8A6 LYS 19 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2cr8A6 LYS 19 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2cr8A6 PHE 20 H -0.18 0.17 0.14 -0.55 8.34 7.93 2cr8A6 PHE 20 HA -0.39 0.10 0.32 -0.75 4.62 3.89 2cr8A6 PHE 20 HB2 -0.14 -0.03 0.12 -0.04 3.15 3.05 2cr8A6 PHE 20 HB3 -0.18 0.04 -0.09 -0.04 3.06 2.79 2cr8A6 PHE 20 HD2 -0.12 -0.01 -0.05 -0.04 7.28 7.06 2cr8A6 PHE 20 HE2 -0.07 -0.00 -0.00 -0.04 7.38 7.27 2cr8A6 PHE 20 HZ -0.06 0.00 0.00 -0.04 7.32 7.23 2cr8A6 ASN 21 H -0.92 0.48 0.23 -0.55 8.53 7.78 2cr8A6 ASN 21 HA -0.28 0.11 0.84 -0.75 4.76 4.67 2cr8A6 ASN 21 HB2 -2.21 0.15 0.05 -0.04 2.88 0.83 2cr8A6 ASN 21 HB3 -0.41 0.01 0.04 -0.04 2.79 2.38 2cr8A6 ASN 21 HD21 -0.82 0.43 -0.27 -0.04 7.03 6.33 2cr8A6 ASN 21 HD22 -0.67 -0.22 -0.17 -0.04 7.74 6.64 2cr8A6 SER 22 H 0.17 0.05 0.15 -0.55 8.46 8.29 2cr8A6 SER 22 HA 0.07 0.15 0.37 -0.75 4.49 4.32 2cr8A6 SER 22 HB2 0.11 0.06 0.12 -0.04 3.95 4.20 2cr8A6 SER 22 HB3 0.14 0.06 0.16 -0.04 3.93 4.25 2cr8A6 PRO 23 HA 0.44 0.14 0.40 -0.51 4.44 4.91 2cr8A6 PRO 23 HB2 0.11 0.00 0.09 -0.04 2.28 2.44 2cr8A6 PRO 23 HB3 0.15 0.44 0.10 -0.04 2.02 2.67 2cr8A6 PRO 23 HG2 0.08 -0.00 -0.06 -0.04 2.03 2.01 2cr8A6 PRO 23 HG3 0.07 -0.03 -0.12 -0.04 2.03 1.92 2cr8A6 PRO 23 HD2 0.09 0.01 0.15 -0.04 3.68 3.90 2cr8A6 PRO 23 HD3 0.08 0.17 0.02 -0.04 3.65 3.89 2cr8A6 SER 24 H 0.21 -0.16 -0.95 -0.55 8.46 7.01 2cr8A6 SER 24 HA 0.06 0.23 0.83 -0.75 4.49 4.86 2cr8A6 SER 24 HB2 0.07 -0.02 -0.05 -0.04 3.95 3.92 2cr8A6 SER 24 HB3 0.08 -0.10 0.04 -0.04 3.93 3.91 2cr8A6 LYS 25 H 0.20 -0.08 -0.01 -0.55 8.42 7.98 2cr8A6 LYS 25 HA -0.01 -0.05 0.37 -0.75 4.32 3.88 2cr8A6 LYS 25 HB2 0.41 0.05 0.05 -0.04 1.87 2.34 2cr8A6 LYS 25 HB3 0.13 0.07 0.06 -0.04 1.79 2.01 2cr8A6 LYS 25 HG2 0.18 -0.08 0.12 -0.04 1.46 1.64 2cr8A6 LYS 25 HG3 0.46 -0.05 0.10 -0.04 1.46 1.92 2cr8A6 LYS 25 HD2 0.10 0.01 0.05 -0.04 1.69 1.80 2cr8A6 LYS 25 HD3 0.11 0.02 0.06 -0.04 1.68 1.83 2cr8A6 LYS 25 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2cr8A6 LYS 25 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2cr8A6 ARG 26 H -0.23 0.01 0.20 -0.55 8.46 7.88 2cr8A6 ARG 26 HA -0.30 0.23 0.61 -0.75 4.34 4.13 2cr8A6 ARG 26 HB2 -0.08 0.08 0.10 -0.04 1.90 1.97 2cr8A6 ARG 26 HB3 -0.04 -0.11 0.16 -0.04 1.80 1.77 2cr8A6 ARG 26 HG2 -0.03 -0.05 -0.27 -0.04 1.67 1.28 2cr8A6 ARG 26 HG3 -0.09 0.05 0.02 -0.04 1.67 1.61 2cr8A6 ARG 26 HD2 0.22 -0.06 -0.04 -0.04 3.22 3.30 2cr8A6 ARG 26 HD3 0.05 0.04 -0.04 -0.04 3.22 3.22 2cr8A6 TYR 27 H -0.61 0.02 0.07 -0.55 8.29 7.21 2cr8A6 TYR 27 HA 0.07 0.17 0.82 -0.75 4.56 4.87 2cr8A6 TYR 27 HB2 0.16 -0.04 -0.26 -0.04 3.06 2.88 2cr8A6 TYR 27 HB3 0.07 0.04 -0.07 -0.04 2.98 2.98 2cr8A6 TYR 27 HD2 0.14 0.03 -0.22 -0.04 7.15 7.05 2cr8A6 TYR 27 HE2 0.11 0.03 -0.03 -0.04 6.85 6.92 2cr8A6 CYS 28 H 0.36 0.32 -0.10 -0.55 8.50 8.53 2cr8A6 CYS 28 HA -0.05 0.19 0.49 -0.75 4.58 4.46 2cr8A6 CYS 28 HB2 0.17 0.27 0.21 -0.04 2.97 3.58 2cr8A6 CYS 28 HB3 0.04 -0.39 0.13 -0.04 2.97 2.72 2cr8A6 PHE 29 H -0.66 0.27 0.16 -0.55 8.34 7.56 2cr8A6 PHE 29 HA 0.32 0.14 0.51 -0.75 4.62 4.84 2cr8A6 PHE 29 HB2 0.13 0.05 0.22 -0.04 3.15 3.51 2cr8A6 PHE 29 HB3 0.14 0.04 0.10 -0.04 3.06 3.30 2cr8A6 PHE 29 HD2 0.03 0.04 -0.07 -0.04 7.28 7.24 2cr8A6 PHE 29 HE2 -0.02 -0.04 0.03 -0.04 7.38 7.31 2cr8A6 PHE 29 HZ -0.06 0.06 0.05 -0.04 7.32 7.33 2cr8A6 ARG 30 H -0.05 -0.19 -0.90 -0.55 8.46 6.76 2cr8A6 ARG 30 HA -0.00 0.29 0.85 -0.75 4.34 4.72 2cr8A6 ARG 30 HB2 -0.09 0.01 -0.19 -0.04 1.90 1.58 2cr8A6 ARG 30 HB3 -0.17 -0.07 -0.06 -0.04 1.80 1.45 2cr8A6 ARG 30 HG2 -0.08 0.01 -0.04 -0.04 1.67 1.52 2cr8A6 ARG 30 HG3 -0.10 0.02 0.03 -0.04 1.67 1.58 2cr8A6 ARG 30 HD2 0.07 0.09 0.12 -0.04 3.22 3.45 2cr8A6 ARG 30 HD3 0.10 -0.01 -0.02 -0.04 3.22 3.24 2cr8A6 CYS 31 H -0.13 -0.14 0.00 -0.55 8.50 7.69 2cr8A6 CYS 31 HA -0.49 0.32 0.77 -0.75 4.58 4.42 2cr8A6 CYS 31 HB2 -0.15 0.11 0.14 -0.04 2.97 3.02 2cr8A6 CYS 31 HB3 -0.17 0.05 -0.12 -0.04 2.97 2.68 2cr8A6 TRP 32 H -0.09 0.14 -0.02 -0.55 7.97 7.45 2cr8A6 TRP 32 HA 0.11 0.12 0.32 -0.75 4.62 4.42 2cr8A6 TRP 32 HB2 0.02 0.11 -0.03 -0.04 3.23 3.29 2cr8A6 TRP 32 HB3 -0.01 -0.00 0.14 -0.04 3.23 3.32 2cr8A6 TRP 32 HD1 0.10 0.03 -0.00 -0.04 7.22 7.31 2cr8A6 TRP 32 HE1 0.07 0.03 -0.09 -0.04 10.20 10.17 2cr8A6 TRP 32 HE3 0.01 0.02 -0.08 -0.04 7.59 7.50 2cr8A6 TRP 32 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.39 2cr8A6 TRP 32 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.07 2cr8A6 TRP 32 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2cr8A6 ALA 33 H 0.18 -0.05 -0.24 -0.55 8.40 7.74 2cr8A6 ALA 33 HA 0.14 0.29 0.87 -0.75 4.34 4.88 2cr8A6 ALA 33 HB3 0.07 -0.00 0.10 -0.04 1.41 1.54 2cr8A6 LEU 34 H 0.14 0.34 0.01 -0.55 8.37 8.31 2cr8A6 LEU 34 HA 0.19 -0.07 0.46 -0.75 4.35 4.18 2cr8A6 LEU 34 HB2 0.08 -0.01 0.07 -0.04 1.64 1.74 2cr8A6 LEU 34 HB3 0.07 0.04 0.11 -0.04 1.64 1.82 2cr8A6 LEU 34 HG 0.19 -0.08 -0.10 -0.04 1.64 1.62 2cr8A6 LEU 34 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 2cr8A6 LEU 34 HD23 0.03 0.06 -0.22 -0.04 0.89 0.71 2cr8A6 ARG 35 H -0.08 0.27 0.34 -0.55 8.46 8.44 2cr8A6 ARG 35 HA -0.04 -0.08 0.34 -0.75 4.34 3.81 2cr8A6 ARG 35 HB2 -0.28 -0.00 0.01 -0.04 1.90 1.58 2cr8A6 ARG 35 HB3 -0.72 0.05 0.18 -0.04 1.80 1.27 2cr8A6 ARG 35 HG2 -0.30 -0.01 0.14 -0.04 1.67 1.46 2cr8A6 ARG 35 HG3 -0.23 -0.08 -0.05 -0.04 1.67 1.27 2cr8A6 ARG 35 HD2 -1.28 0.19 0.15 -0.04 3.22 2.24 2cr8A6 ARG 35 HD3 -0.47 -0.10 0.07 -0.04 3.22 2.68 2cr8A6 LYS 36 H 0.11 0.11 0.18 -0.55 8.42 8.26 2cr8A6 LYS 36 HA 0.04 0.16 0.92 -0.75 4.32 4.68 2cr8A6 LYS 36 HB2 0.07 -0.05 0.10 -0.04 1.87 1.94 2cr8A6 LYS 36 HB3 0.09 0.12 -0.03 -0.04 1.79 1.93 2cr8A6 LYS 36 HG2 0.35 -0.09 0.03 -0.04 1.46 1.71 2cr8A6 LYS 36 HG3 0.25 0.18 -0.25 -0.04 1.46 1.61 2cr8A6 LYS 36 HD2 0.16 -0.01 -0.02 -0.04 1.69 1.78 2cr8A6 LYS 36 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.69 2cr8A6 LYS 36 HE2 0.11 -0.02 -0.01 -0.04 2.99 3.04 2cr8A6 LYS 36 HE3 0.14 0.10 -0.02 -0.04 2.99 3.17 2cr8A6 ASP 37 H 0.04 0.10 0.12 -0.55 8.40 8.11 2cr8A6 ASP 37 HA 0.07 0.00 0.35 -0.75 4.63 4.29 2cr8A6 ASP 37 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 2cr8A6 ASP 37 HB3 -0.00 -0.00 0.08 -0.04 2.70 2.74 2cr8A6 TRP 38 H 0.16 0.17 0.21 -0.55 7.97 7.96 2cr8A6 TRP 38 HA -0.21 0.09 0.78 -0.75 4.62 4.53 2cr8A6 TRP 38 HB2 -0.09 0.22 -0.11 -0.04 3.23 3.21 2cr8A6 TRP 38 HB3 -0.09 -0.05 -0.04 -0.04 3.23 3.00 2cr8A6 TRP 38 HD1 -0.31 0.33 -0.09 -0.04 7.22 7.11 2cr8A6 TRP 38 HE1 -0.25 -0.00 0.02 -0.04 10.20 9.93 2cr8A6 TRP 38 HE3 -0.07 0.11 -0.07 -0.04 7.59 7.51 2cr8A6 TRP 38 HZ2 -0.09 -0.00 0.01 -0.04 7.44 7.32 2cr8A6 TRP 38 HZ3 -0.04 -0.04 -0.02 -0.04 7.13 7.00 2cr8A6 TRP 38 HH2 -0.04 -0.02 -0.00 -0.04 7.19 7.09 2cr8A6 TYR 39 H -0.82 0.17 0.13 -0.55 8.29 7.21 2cr8A6 TYR 39 HA 0.10 0.14 0.80 -0.75 4.56 4.84 2cr8A6 TYR 39 HB2 0.04 0.00 0.03 -0.04 3.06 3.09 2cr8A6 TYR 39 HB3 -0.00 0.03 0.04 -0.04 2.98 3.00 2cr8A6 TYR 39 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.97 2cr8A6 TYR 39 HE2 -0.13 0.02 0.00 -0.04 6.85 6.70 2cr8A6 SER 40 H 0.22 0.15 0.15 -0.55 8.46 8.43 2cr8A6 SER 40 HA 0.14 -0.01 0.31 -0.75 4.49 4.18 2cr8A6 SER 40 HB2 0.30 0.28 0.00 -0.04 3.95 4.49 2cr8A6 SER 40 HB3 0.16 -0.03 0.24 -0.04 3.93 4.26 2cr8A6 ASP 41 H 0.13 0.13 -0.18 -0.55 8.40 7.94 2cr8A6 ASP 41 HA 0.03 0.17 0.89 -0.75 4.63 4.97 2cr8A6 ASP 41 HB2 0.04 0.05 -0.20 -0.04 2.71 2.55 2cr8A6 ASP 41 HB3 0.10 0.05 0.00 -0.04 2.70 2.82 2cr8A6 CYS 42 H 0.04 0.21 0.07 -0.55 8.50 8.28 2cr8A6 CYS 42 HA 0.05 0.04 0.26 -0.75 4.58 4.17 2cr8A6 CYS 42 HB2 0.07 -0.06 -0.13 -0.04 2.97 2.80 2cr8A6 CYS 42 HB3 0.06 0.24 0.19 -0.04 2.97 3.42 2cr8A6 SER 43 H 0.06 0.00 -0.24 -0.55 8.46 7.74 2cr8A6 SER 43 HA 0.05 0.27 0.88 -0.75 4.49 4.94 2cr8A6 SER 43 HB2 0.07 0.04 -0.17 -0.04 3.95 3.85 2cr8A6 SER 43 HB3 0.07 -0.11 0.00 -0.04 3.93 3.85 2cr8A6 LYS 44 H 0.06 0.06 0.09 -0.55 8.42 8.07 2cr8A6 LYS 44 HA 0.05 0.24 0.91 -0.75 4.32 4.77 2cr8A6 LYS 44 HB2 0.05 0.03 -0.07 -0.04 1.87 1.85 2cr8A6 LYS 44 HB3 0.06 -0.02 0.03 -0.04 1.79 1.82 2cr8A6 LYS 44 HG2 0.06 -0.01 -0.12 -0.04 1.46 1.36 2cr8A6 LYS 44 HG3 0.08 0.03 -0.31 -0.04 1.46 1.22 2cr8A6 LYS 44 HD2 0.05 -0.01 0.06 -0.04 1.69 1.76 2cr8A6 LYS 44 HD3 0.05 0.00 -0.02 -0.04 1.68 1.68 2cr8A6 LYS 44 HE2 0.06 0.01 -0.01 -0.04 2.99 3.01 2cr8A6 LYS 44 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.96 2cr8A6 LEU 45 H 0.06 0.21 0.07 -0.55 8.37 8.15 2cr8A6 LEU 45 HA 0.06 0.15 0.88 -0.75 4.35 4.68 2cr8A6 LEU 45 HB2 0.04 0.01 -0.04 -0.04 1.64 1.61 2cr8A6 LEU 45 HB3 0.05 -0.00 0.12 -0.04 1.64 1.76 2cr8A6 LEU 45 HG 0.05 0.02 -0.02 -0.04 1.64 1.64 2cr8A6 LEU 45 HD13 0.03 0.00 -0.05 -0.04 0.93 0.86 2cr8A6 LEU 45 HD23 0.06 -0.00 -0.34 -0.04 0.89 0.57 2cr8A6 THR 46 H 0.06 0.19 0.09 -0.55 8.28 8.08 2cr8A6 THR 46 HA 0.09 0.03 0.46 -0.75 4.39 4.22 2cr8A6 THR 46 HB -0.00 0.02 -0.03 -0.04 4.32 4.26 2cr8A6 THR 46 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 2cr8A6 HIS 47 H -0.03 0.16 0.15 -0.55 8.41 8.15 2cr8A6 HIS 47 HA 0.01 0.18 0.86 -0.75 4.63 4.93 2cr8A6 HIS 47 HB2 0.01 0.00 0.06 -0.04 3.26 3.30 2cr8A6 HIS 47 HB3 0.01 0.04 0.00 -0.04 3.20 3.21 2cr8A6 HIS 47 HD2 0.01 -0.00 0.08 -0.04 6.97 7.01 2cr8A6 HIS 47 HE1 0.01 -0.01 0.05 -0.04 7.75 7.75 2cr8A6 SER 48 H 0.02 0.33 -0.02 -0.55 8.46 8.25 2cr8A6 SER 48 HA -0.04 0.12 0.81 -0.75 4.49 4.62 2cr8A6 SER 48 HB2 -0.04 0.00 -0.01 -0.04 3.95 3.86 2cr8A6 SER 48 HB3 -0.09 0.01 -0.19 -0.04 3.93 3.62 2cr8A6 GLY 49 H 0.00 0.15 0.07 -0.55 8.43 8.10 2cr8A6 GLY 49 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 2cr8A6 GLY 49 HA3 0.01 0.21 0.73 -0.51 4.01 4.44 2cr8A6 PRO 50 HA 0.01 0.04 0.46 -0.51 4.44 4.44 2cr8A6 PRO 50 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 2cr8A6 PRO 50 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 2cr8A6 PRO 50 HG2 0.00 0.01 0.15 -0.04 2.03 2.16 2cr8A6 PRO 50 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2cr8A6 PRO 50 HD2 0.00 0.14 0.23 -0.04 3.68 4.01 2cr8A6 PRO 50 HD3 0.00 0.12 0.17 -0.04 3.65 3.90 2cr8A6 SER 51 H 0.01 0.17 0.13 -0.55 8.46 8.22 2cr8A6 SER 51 HA 0.01 0.13 0.69 -0.75 4.49 4.57 2cr8A6 SER 51 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 2cr8A6 SER 51 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 2cr8A6 SER 52 H 0.01 0.22 -0.03 -0.55 8.46 8.11 2cr8A6 SER 52 HA 0.00 0.21 0.93 -0.75 4.49 4.88 2cr8A6 SER 52 HB2 0.00 -0.06 -0.15 -0.04 3.95 3.70 2cr8A6 SER 52 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2cr8A6 GLY 53 H 0.00 0.02 0.06 -0.55 8.43 7.97 2cr8A6 GLY 53 HA2 0.00 0.06 0.19 -0.51 4.01 3.75 2cr8A6 GLY 53 HA3 0.00 0.21 0.42 -0.51 4.01 4.13