============================================================================= 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 1.424 -0.879 5.810 -99.200 -91.000 TRP6 12 1.020 2.666 -2.650 4.868 -99.200 -91.000 PHE 20 1.000 -5.331 -5.790 8.680 -99.200 -91.000 TYR 27 0.840 12.057 -2.332 3.152 -99.200 -91.000 PHE 29 1.000 5.677 -4.662 12.878 -99.200 -91.000 TRP 32 1.040 12.290 -8.991 8.542 -99.200 -91.000 TRP6 32 1.020 13.179 -10.942 9.526 -99.200 -91.000 TRP 38 1.040 3.095 0.463 -7.676 -99.200 -91.000 TRP6 38 1.020 5.103 1.467 -8.401 -99.200 -91.000 TYR 39 0.840 0.075 7.184 0.136 -99.200 -91.000 HIS 47 0.900 -21.477 8.377 2.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr8A16 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.59 2cr8A16 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2cr8A16 SER 2 H -0.00 0.07 0.05 -0.55 8.46 8.04 2cr8A16 SER 2 HA -0.00 0.03 0.44 -0.75 4.49 4.21 2cr8A16 SER 2 HB2 -0.00 0.01 0.00 -0.04 3.95 3.92 2cr8A16 SER 2 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.98 2cr8A16 SER 3 H -0.00 0.20 0.24 -0.55 8.46 8.36 2cr8A16 SER 3 HA -0.00 0.16 0.88 -0.75 4.49 4.77 2cr8A16 SER 3 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 2cr8A16 SER 3 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2cr8A16 GLY 4 H -0.00 0.26 0.07 -0.55 8.43 8.21 2cr8A16 GLY 4 HA2 -0.00 0.09 0.92 -0.51 4.01 4.50 2cr8A16 GLY 4 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 2cr8A16 SER 5 H -0.00 0.15 0.13 -0.55 8.46 8.19 2cr8A16 SER 5 HA 0.00 0.07 0.30 -0.75 4.49 4.11 2cr8A16 SER 5 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.00 2cr8A16 SER 5 HB3 0.01 0.01 -0.04 -0.04 3.93 3.86 2cr8A16 SER 6 H -0.01 -0.02 -0.17 -0.55 8.46 7.71 2cr8A16 SER 6 HA 0.00 0.04 0.51 -0.75 4.49 4.29 2cr8A16 SER 6 HB2 -0.01 -0.03 0.03 -0.04 3.95 3.89 2cr8A16 SER 6 HB3 -0.01 -0.03 0.05 -0.04 3.93 3.90 2cr8A16 GLY 7 H 0.01 0.01 0.17 -0.55 8.43 8.07 2cr8A16 GLY 7 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 2cr8A16 GLY 7 HA3 0.00 0.23 0.89 -0.51 4.01 4.62 2cr8A16 SER 8 H 0.01 0.07 0.14 -0.55 8.46 8.14 2cr8A16 SER 8 HA 0.00 0.10 0.81 -0.75 4.49 4.65 2cr8A16 SER 8 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 2cr8A16 SER 8 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 2cr8A16 GLU 9 H 0.01 0.12 0.10 -0.55 8.60 8.28 2cr8A16 GLU 9 HA 0.04 0.01 0.33 -0.75 4.29 3.91 2cr8A16 GLU 9 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2cr8A16 GLU 9 HB3 0.05 -0.01 -0.07 -0.04 1.99 1.91 2cr8A16 GLU 9 HG2 0.04 -0.01 0.03 -0.04 2.34 2.37 2cr8A16 GLU 9 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 2cr8A16 ASP 10 H 0.07 0.10 0.11 -0.55 8.40 8.13 2cr8A16 ASP 10 HA 0.07 0.22 0.98 -0.75 4.63 5.15 2cr8A16 ASP 10 HB2 0.08 0.04 0.08 -0.04 2.71 2.87 2cr8A16 ASP 10 HB3 0.06 0.05 0.05 -0.04 2.70 2.82 2cr8A16 GLU 11 H 0.09 0.19 -0.05 -0.55 8.60 8.29 2cr8A16 GLU 11 HA 0.22 0.06 0.56 -0.75 4.29 4.37 2cr8A16 GLU 11 HB2 0.14 -0.03 -0.06 -0.04 2.09 2.10 2cr8A16 GLU 11 HB3 0.09 0.17 -0.12 -0.04 1.99 2.09 2cr8A16 GLU 11 HG2 0.11 -0.06 -0.24 -0.04 2.34 2.10 2cr8A16 GLU 11 HG3 0.07 -0.07 -0.18 -0.04 2.34 2.11 2cr8A16 TRP 12 H 0.27 0.32 0.10 -0.55 7.97 8.10 2cr8A16 TRP 12 HA 0.06 0.13 0.79 -0.75 4.62 4.84 2cr8A16 TRP 12 HB2 0.01 0.02 0.02 -0.04 3.23 3.24 2cr8A16 TRP 12 HB3 0.05 0.04 0.03 -0.04 3.23 3.31 2cr8A16 TRP 12 HD1 0.08 -0.07 -0.24 -0.04 7.22 6.95 2cr8A16 TRP 12 HE1 0.09 0.13 -0.20 -0.04 10.20 10.18 2cr8A16 TRP 12 HE3 -0.05 0.24 -0.23 -0.04 7.59 7.51 2cr8A16 TRP 12 HZ2 0.07 -0.14 -0.40 -0.04 7.44 6.92 2cr8A16 TRP 12 HZ3 -0.07 -0.07 -0.02 -0.04 7.13 6.93 2cr8A16 TRP 12 HH2 -0.03 -0.16 -0.06 -0.04 7.19 6.90 2cr8A16 GLN 13 H 0.07 0.13 0.16 -0.55 8.47 8.29 2cr8A16 GLN 13 HA -0.74 0.33 0.71 -0.75 4.36 3.90 2cr8A16 GLN 13 HB2 -0.62 0.00 0.04 -0.04 2.15 1.53 2cr8A16 GLN 13 HB3 -0.15 -0.05 0.10 -0.04 2.02 1.88 2cr8A16 GLN 13 HG2 -0.24 0.20 -0.13 -0.04 2.40 2.19 2cr8A16 GLN 13 HG3 -0.63 -0.03 -0.06 -0.04 2.39 1.64 2cr8A16 GLN 13 HE21 -0.18 0.01 0.02 -0.04 6.97 6.78 2cr8A16 GLN 13 HE22 -0.09 -0.04 -0.00 -0.04 7.69 7.52 2cr8A16 CYS 14 H -0.49 0.45 0.19 -0.55 8.50 8.10 2cr8A16 CYS 14 HA 0.03 0.19 0.67 -0.75 4.58 4.71 2cr8A16 CYS 14 HB2 -0.43 0.11 0.06 -0.04 2.97 2.68 2cr8A16 CYS 14 HB3 -0.23 -0.33 0.11 -0.04 2.97 2.47 2cr8A16 THR 15 H 0.02 0.07 0.21 -0.55 8.28 8.04 2cr8A16 THR 15 HA -0.03 0.30 0.86 -0.75 4.39 4.77 2cr8A16 THR 15 HB 0.01 0.07 0.04 -0.04 4.32 4.40 2cr8A16 THR 15 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 2cr8A16 GLU 16 H -0.02 -0.09 0.15 -0.55 8.60 8.09 2cr8A16 GLU 16 HA -0.02 0.23 0.56 -0.75 4.29 4.30 2cr8A16 GLU 16 HB2 -0.02 -0.21 0.18 -0.04 2.09 2.00 2cr8A16 GLU 16 HB3 -0.02 0.12 -0.00 -0.04 1.99 2.05 2cr8A16 GLU 16 HG2 0.02 -0.04 0.05 -0.04 2.34 2.32 2cr8A16 GLU 16 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 2cr8A16 CYS 17 H -0.09 -0.07 0.04 -0.55 8.50 7.84 2cr8A16 CYS 17 HA -0.08 0.27 0.58 -0.75 4.58 4.60 2cr8A16 CYS 17 HB2 -0.14 0.11 -0.03 -0.04 2.97 2.86 2cr8A16 CYS 17 HB3 -0.13 0.05 -0.03 -0.04 2.97 2.81 2cr8A16 LYS 18 H -0.14 -0.21 -0.45 -0.55 8.42 7.07 2cr8A16 LYS 18 HA -0.21 0.30 0.12 -0.75 4.32 3.78 2cr8A16 LYS 18 HB2 -0.10 0.24 0.07 -0.04 1.87 2.03 2cr8A16 LYS 18 HB3 -0.14 -0.02 0.13 -0.04 1.79 1.72 2cr8A16 LYS 18 HG2 -0.08 -0.08 -0.73 -0.04 1.46 0.54 2cr8A16 LYS 18 HG3 -0.06 0.02 -0.23 -0.04 1.46 1.15 2cr8A16 LYS 18 HD2 -0.10 0.16 0.03 -0.04 1.69 1.74 2cr8A16 LYS 18 HD3 -0.05 0.07 -0.01 -0.04 1.68 1.65 2cr8A16 LYS 18 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.88 2cr8A16 LYS 18 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 2cr8A16 LYS 19 H -0.31 -0.18 -0.11 -0.55 8.42 7.27 2cr8A16 LYS 19 HA -0.22 0.32 0.69 -0.75 4.32 4.36 2cr8A16 LYS 19 HB2 -0.32 -0.17 -0.06 -0.04 1.87 1.27 2cr8A16 LYS 19 HB3 -0.29 0.00 -0.00 -0.04 1.79 1.45 2cr8A16 LYS 19 HG2 -0.16 0.14 -0.25 -0.04 1.46 1.15 2cr8A16 LYS 19 HG3 -0.22 -0.03 -0.10 -0.04 1.46 1.07 2cr8A16 LYS 19 HD2 -0.14 -0.00 -0.00 -0.04 1.69 1.50 2cr8A16 LYS 19 HD3 -0.06 0.02 0.05 -0.04 1.68 1.64 2cr8A16 LYS 19 HE2 -0.07 0.07 -0.05 -0.04 2.99 2.90 2cr8A16 LYS 19 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.80 2cr8A16 PHE 20 H -0.09 0.20 0.06 -0.55 8.34 7.96 2cr8A16 PHE 20 HA -0.35 0.27 0.85 -0.75 4.62 4.64 2cr8A16 PHE 20 HB2 -0.12 -0.02 0.08 -0.04 3.15 3.04 2cr8A16 PHE 20 HB3 -0.12 0.02 -0.12 -0.04 3.06 2.80 2cr8A16 PHE 20 HD2 -0.09 -0.01 -0.20 -0.04 7.28 6.93 2cr8A16 PHE 20 HE2 -0.04 0.03 -0.07 -0.04 7.38 7.26 2cr8A16 PHE 20 HZ -0.03 0.01 -0.05 -0.04 7.32 7.20 2cr8A16 ASN 21 H -0.68 0.54 0.11 -0.55 8.53 7.95 2cr8A16 ASN 21 HA 0.04 0.18 0.91 -0.75 4.76 5.14 2cr8A16 ASN 21 HB2 -0.67 0.14 -0.07 -0.04 2.88 2.24 2cr8A16 ASN 21 HB3 0.29 -0.08 0.06 -0.04 2.79 3.02 2cr8A16 ASN 21 HD21 -0.73 -0.07 -0.23 -0.04 7.03 5.95 2cr8A16 ASN 21 HD22 -0.50 0.13 -0.13 -0.04 7.74 7.20 2cr8A16 SER 22 H 0.22 0.08 0.14 -0.55 8.46 8.35 2cr8A16 SER 22 HA 0.16 0.14 0.40 -0.75 4.49 4.43 2cr8A16 SER 22 HB2 0.16 -0.05 0.18 -0.04 3.95 4.19 2cr8A16 SER 22 HB3 0.15 -0.07 0.08 -0.04 3.93 4.05 2cr8A16 PRO 23 HA 0.46 0.12 0.43 -0.51 4.44 4.93 2cr8A16 PRO 23 HB2 0.16 0.03 0.12 -0.04 2.28 2.54 2cr8A16 PRO 23 HB3 0.22 0.30 0.21 -0.04 2.02 2.71 2cr8A16 PRO 23 HG2 0.12 0.02 -0.01 -0.04 2.03 2.12 2cr8A16 PRO 23 HG3 0.13 -0.01 0.02 -0.04 2.03 2.12 2cr8A16 PRO 23 HD2 0.14 0.03 0.18 -0.04 3.68 4.00 2cr8A16 PRO 23 HD3 0.17 0.13 0.07 -0.04 3.65 3.98 2cr8A16 SER 24 H 0.21 -0.17 -0.85 -0.55 8.46 7.11 2cr8A16 SER 24 HA 0.06 0.20 0.75 -0.75 4.49 4.75 2cr8A16 SER 24 HB2 0.09 -0.13 0.07 -0.04 3.95 3.94 2cr8A16 SER 24 HB3 0.05 0.03 -0.02 -0.04 3.93 3.94 2cr8A16 LYS 25 H 0.21 -0.08 -0.02 -0.55 8.42 7.98 2cr8A16 LYS 25 HA 0.15 0.02 0.30 -0.75 4.32 4.03 2cr8A16 LYS 25 HB2 0.48 0.06 -0.03 -0.04 1.87 2.35 2cr8A16 LYS 25 HB3 0.39 -0.07 -0.06 -0.04 1.79 2.01 2cr8A16 LYS 25 HG2 0.11 -0.03 0.08 -0.04 1.46 1.58 2cr8A16 LYS 25 HG3 0.12 -0.02 0.05 -0.04 1.46 1.56 2cr8A16 LYS 25 HD2 0.14 0.02 0.03 -0.04 1.69 1.84 2cr8A16 LYS 25 HD3 0.11 0.01 0.05 -0.04 1.68 1.80 2cr8A16 LYS 25 HE2 -0.01 0.04 0.02 -0.04 2.99 2.99 2cr8A16 LYS 25 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 2cr8A16 ARG 26 H 0.22 -0.03 0.12 -0.55 8.46 8.22 2cr8A16 ARG 26 HA -0.24 0.30 0.91 -0.75 4.34 4.55 2cr8A16 ARG 26 HB2 0.19 -0.07 0.11 -0.04 1.90 2.10 2cr8A16 ARG 26 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 2cr8A16 ARG 26 HG2 -0.17 0.02 0.02 -0.04 1.67 1.50 2cr8A16 ARG 26 HG3 -0.04 0.19 -0.21 -0.04 1.67 1.57 2cr8A16 ARG 26 HD2 -0.05 0.04 -0.01 -0.04 3.22 3.16 2cr8A16 ARG 26 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.18 2cr8A16 TYR 27 H 0.43 0.06 0.11 -0.55 8.29 8.34 2cr8A16 TYR 27 HA 0.16 0.09 0.69 -0.75 4.56 4.75 2cr8A16 TYR 27 HB2 0.17 0.00 0.14 -0.04 3.06 3.33 2cr8A16 TYR 27 HB3 0.22 0.05 -0.06 -0.04 2.98 3.15 2cr8A16 TYR 27 HD2 0.06 -0.06 -0.02 -0.04 7.15 7.09 2cr8A16 TYR 27 HE2 -0.01 0.05 -0.01 -0.04 6.85 6.83 2cr8A16 CYS 28 H 0.38 0.30 -0.09 -0.55 8.50 8.54 2cr8A16 CYS 28 HA 0.25 0.08 0.23 -0.75 4.58 4.38 2cr8A16 CYS 28 HB2 0.22 0.25 0.08 -0.04 2.97 3.48 2cr8A16 CYS 28 HB3 0.10 -0.32 0.15 -0.04 2.97 2.86 2cr8A16 PHE 29 H 0.24 0.14 0.11 -0.55 8.34 8.28 2cr8A16 PHE 29 HA 0.07 0.18 0.60 -0.75 4.62 4.72 2cr8A16 PHE 29 HB2 0.06 0.06 0.21 -0.04 3.15 3.44 2cr8A16 PHE 29 HB3 0.12 0.04 0.15 -0.04 3.06 3.33 2cr8A16 PHE 29 HD2 0.04 0.00 0.09 -0.04 7.28 7.37 2cr8A16 PHE 29 HE2 -0.01 -0.04 0.03 -0.04 7.38 7.32 2cr8A16 PHE 29 HZ -0.02 0.05 0.03 -0.04 7.32 7.34 2cr8A16 ARG 30 H -0.30 -0.11 -0.87 -0.55 8.46 6.62 2cr8A16 ARG 30 HA -0.42 0.30 0.84 -0.75 4.34 4.31 2cr8A16 ARG 30 HB2 -0.40 -0.16 -0.06 -0.04 1.90 1.24 2cr8A16 ARG 30 HB3 -0.34 0.09 -0.04 -0.04 1.80 1.48 2cr8A16 ARG 30 HG2 -1.22 -0.12 -0.57 -0.04 1.67 -0.28 2cr8A16 ARG 30 HG3 -0.59 -0.03 -0.15 -0.04 1.67 0.87 2cr8A16 ARG 30 HD2 -0.34 0.12 0.09 -0.04 3.22 3.06 2cr8A16 ARG 30 HD3 -0.45 0.01 -0.05 -0.04 3.22 2.69 2cr8A16 CYS 31 H -0.26 -0.18 0.07 -0.55 8.50 7.59 2cr8A16 CYS 31 HA -0.28 0.32 0.83 -0.75 4.58 4.70 2cr8A16 CYS 31 HB2 -0.06 0.12 0.07 -0.04 2.97 3.06 2cr8A16 CYS 31 HB3 -0.15 0.01 -0.12 -0.04 2.97 2.67 2cr8A16 TRP 32 H -0.15 0.01 0.13 -0.55 7.97 7.42 2cr8A16 TRP 32 HA 0.13 0.13 0.28 -0.75 4.62 4.40 2cr8A16 TRP 32 HB2 0.05 0.24 -0.09 -0.04 3.23 3.40 2cr8A16 TRP 32 HB3 0.09 -0.02 0.19 -0.04 3.23 3.45 2cr8A16 TRP 32 HD1 0.13 0.03 -0.03 -0.04 7.22 7.30 2cr8A16 TRP 32 HE1 0.08 -0.00 -0.05 -0.04 10.20 10.19 2cr8A16 TRP 32 HE3 0.03 0.05 -0.12 -0.04 7.59 7.51 2cr8A16 TRP 32 HZ2 0.04 0.00 -0.05 -0.04 7.44 7.39 2cr8A16 TRP 32 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.06 2cr8A16 TRP 32 HH2 0.02 0.00 -0.04 -0.04 7.19 7.13 2cr8A16 ALA 33 H 0.17 -0.03 -0.09 -0.55 8.40 7.90 2cr8A16 ALA 33 HA 0.12 0.25 0.90 -0.75 4.34 4.85 2cr8A16 ALA 33 HB3 0.06 -0.01 0.01 -0.04 1.41 1.44 2cr8A16 LEU 34 H -0.02 0.18 0.03 -0.55 8.37 8.00 2cr8A16 LEU 34 HA -0.26 -0.03 0.46 -0.75 4.35 3.78 2cr8A16 LEU 34 HB2 -0.80 -0.05 0.11 -0.04 1.64 0.86 2cr8A16 LEU 34 HB3 -0.27 0.05 0.06 -0.04 1.64 1.44 2cr8A16 LEU 34 HG -0.39 0.23 0.01 -0.04 1.64 1.44 2cr8A16 LEU 34 HD13 -0.91 0.02 -0.10 -0.04 0.93 -0.10 2cr8A16 LEU 34 HD23 -0.32 -0.00 -0.01 -0.04 0.89 0.51 2cr8A16 ARG 35 H -0.33 0.21 0.26 -0.55 8.46 8.04 2cr8A16 ARG 35 HA 0.04 0.02 0.54 -0.75 4.34 4.18 2cr8A16 ARG 35 HB2 -0.27 -0.10 0.16 -0.04 1.90 1.65 2cr8A16 ARG 35 HB3 -1.08 0.02 0.15 -0.04 1.80 0.85 2cr8A16 ARG 35 HG2 -0.48 -0.07 0.05 -0.04 1.67 1.12 2cr8A16 ARG 35 HG3 -0.41 0.11 -0.21 -0.04 1.67 1.12 2cr8A16 ARG 35 HD2 -0.89 0.00 0.01 -0.04 3.22 2.29 2cr8A16 ARG 35 HD3 -1.32 0.04 0.09 -0.04 3.22 1.99 2cr8A16 LYS 36 H -0.06 -0.03 0.20 -0.55 8.42 7.98 2cr8A16 LYS 36 HA -0.22 0.25 0.89 -0.75 4.32 4.48 2cr8A16 LYS 36 HB2 0.01 -0.07 0.11 -0.04 1.87 1.87 2cr8A16 LYS 36 HB3 0.03 0.01 -0.05 -0.04 1.79 1.74 2cr8A16 LYS 36 HG2 -0.05 0.07 -0.02 -0.04 1.46 1.42 2cr8A16 LYS 36 HG3 -0.02 0.01 -0.14 -0.04 1.46 1.27 2cr8A16 LYS 36 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 2cr8A16 LYS 36 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.68 2cr8A16 LYS 36 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2cr8A16 LYS 36 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2cr8A16 ASP 37 H -0.03 -0.07 0.15 -0.55 8.40 7.90 2cr8A16 ASP 37 HA 0.10 0.01 0.34 -0.75 4.63 4.33 2cr8A16 ASP 37 HB2 -0.02 -0.04 0.08 -0.04 2.71 2.69 2cr8A16 ASP 37 HB3 0.02 0.09 -0.09 -0.04 2.70 2.68 2cr8A16 TRP 38 H 0.35 0.09 0.14 -0.55 7.97 8.00 2cr8A16 TRP 38 HA -0.00 0.07 0.70 -0.75 4.62 4.63 2cr8A16 TRP 38 HB2 -0.01 -0.00 0.17 -0.04 3.23 3.35 2cr8A16 TRP 38 HB3 0.01 0.03 -0.01 -0.04 3.23 3.21 2cr8A16 TRP 38 HD1 -0.01 -0.10 0.01 -0.04 7.22 7.09 2cr8A16 TRP 38 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.09 2cr8A16 TRP 38 HE3 0.00 -0.03 -0.02 -0.04 7.59 7.50 2cr8A16 TRP 38 HZ2 -0.01 -0.02 -0.00 -0.04 7.44 7.37 2cr8A16 TRP 38 HZ3 -0.00 -0.03 -0.01 -0.04 7.13 7.04 2cr8A16 TRP 38 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.12 2cr8A16 TYR 39 H 0.12 0.19 0.16 -0.55 8.29 8.20 2cr8A16 TYR 39 HA 0.03 0.06 0.35 -0.75 4.56 4.25 2cr8A16 TYR 39 HB2 -0.07 0.05 0.12 -0.04 3.06 3.11 2cr8A16 TYR 39 HB3 -0.02 -0.08 0.10 -0.04 2.98 2.95 2cr8A16 TYR 39 HD2 -0.03 0.00 -0.16 -0.04 7.15 6.92 2cr8A16 TYR 39 HE2 0.00 0.01 0.02 -0.04 6.85 6.83 2cr8A16 SER 40 H 0.26 -0.01 -0.05 -0.55 8.46 8.11 2cr8A16 SER 40 HA 0.20 0.01 0.36 -0.75 4.49 4.31 2cr8A16 SER 40 HB2 0.15 -0.00 0.10 -0.04 3.95 4.15 2cr8A16 SER 40 HB3 0.26 0.01 -0.00 -0.04 3.93 4.15 2cr8A16 ASP 41 H 0.10 0.06 0.15 -0.55 8.40 8.17 2cr8A16 ASP 41 HA 0.05 -0.02 0.33 -0.75 4.63 4.23 2cr8A16 ASP 41 HB2 0.03 0.05 -0.24 -0.04 2.71 2.51 2cr8A16 ASP 41 HB3 0.01 0.01 0.21 -0.04 2.70 2.88 2cr8A16 CYS 42 H 0.07 0.14 -0.26 -0.55 8.50 7.90 2cr8A16 CYS 42 HA 0.01 0.01 0.68 -0.75 4.58 4.52 2cr8A16 CYS 42 HB2 0.07 0.22 -0.24 -0.04 2.97 2.99 2cr8A16 CYS 42 HB3 -0.02 0.07 0.07 -0.04 2.97 3.05 2cr8A16 SER 43 H -0.01 0.22 0.09 -0.55 8.46 8.21 2cr8A16 SER 43 HA -0.06 0.10 0.71 -0.75 4.49 4.48 2cr8A16 SER 43 HB2 0.00 0.03 -0.24 -0.04 3.95 3.71 2cr8A16 SER 43 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 2cr8A16 LYS 44 H -0.05 0.14 0.11 -0.55 8.42 8.07 2cr8A16 LYS 44 HA -0.01 0.07 0.61 -0.75 4.32 4.25 2cr8A16 LYS 44 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.89 2cr8A16 LYS 44 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 2cr8A16 LYS 44 HG2 -0.05 -0.03 0.00 -0.04 1.46 1.34 2cr8A16 LYS 44 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 2cr8A16 LYS 44 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2cr8A16 LYS 44 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.58 2cr8A16 LYS 44 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.97 2cr8A16 LYS 44 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 2cr8A16 LEU 45 H 0.01 0.13 0.21 -0.55 8.37 8.17 2cr8A16 LEU 45 HA 0.02 0.13 0.76 -0.75 4.35 4.51 2cr8A16 LEU 45 HB2 0.01 -0.02 0.18 -0.04 1.64 1.77 2cr8A16 LEU 45 HB3 0.02 0.02 -0.02 -0.04 1.64 1.61 2cr8A16 LEU 45 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2cr8A16 LEU 45 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2cr8A16 LEU 45 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 2cr8A16 THR 46 H 0.03 0.27 0.23 -0.55 8.28 8.26 2cr8A16 THR 46 HA 0.05 0.16 0.71 -0.75 4.39 4.56 2cr8A16 THR 46 HB 0.04 -0.07 0.06 -0.04 4.32 4.31 2cr8A16 THR 46 HG23 0.03 -0.00 -0.38 -0.04 1.22 0.82 2cr8A16 HIS 47 H 0.12 0.18 0.07 -0.55 8.41 8.23 2cr8A16 HIS 47 HA 0.01 0.20 0.75 -0.75 4.63 4.83 2cr8A16 HIS 47 HB2 0.00 0.01 0.06 -0.04 3.26 3.29 2cr8A16 HIS 47 HB3 0.00 0.01 0.15 -0.04 3.20 3.32 2cr8A16 HIS 47 HD2 0.00 0.03 0.03 -0.04 6.97 6.98 2cr8A16 HIS 47 HE1 0.00 0.00 0.04 -0.04 7.75 7.75 2cr8A16 SER 48 H 0.00 0.28 -0.61 -0.55 8.46 7.59 2cr8A16 SER 48 HA -0.12 0.08 0.54 -0.75 4.49 4.23 2cr8A16 SER 48 HB2 -0.03 -0.00 -0.01 -0.04 3.95 3.86 2cr8A16 SER 48 HB3 -0.05 0.11 -0.18 -0.04 3.93 3.77 2cr8A16 GLY 49 H -0.05 0.10 0.07 -0.55 8.43 8.00 2cr8A16 GLY 49 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 2cr8A16 GLY 49 HA3 -0.01 0.00 0.29 -0.51 4.01 3.78 2cr8A16 PRO 50 HA 0.01 0.03 0.49 -0.51 4.44 4.46 2cr8A16 PRO 50 HB2 0.02 0.02 -0.00 -0.04 2.28 2.28 2cr8A16 PRO 50 HB3 0.01 0.07 0.14 -0.04 2.02 2.21 2cr8A16 PRO 50 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2cr8A16 PRO 50 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2cr8A16 PRO 50 HD2 0.00 0.03 0.19 -0.04 3.68 3.87 2cr8A16 PRO 50 HD3 0.00 0.18 0.14 -0.04 3.65 3.93 2cr8A16 SER 51 H 0.03 0.13 0.17 -0.55 8.46 8.24 2cr8A16 SER 51 HA 0.04 0.02 0.28 -0.75 4.49 4.07 2cr8A16 SER 51 HB2 0.03 0.19 -0.24 -0.04 3.95 3.89 2cr8A16 SER 51 HB3 0.03 -0.04 0.20 -0.04 3.93 4.08 2cr8A16 SER 52 H 0.02 0.11 -0.18 -0.55 8.46 7.86 2cr8A16 SER 52 HA 0.01 0.06 0.38 -0.75 4.49 4.18 2cr8A16 SER 52 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 2cr8A16 SER 52 HB3 0.00 0.01 -0.12 -0.04 3.93 3.78 2cr8A16 GLY 53 H 0.01 0.18 0.10 -0.55 8.43 8.18 2cr8A16 GLY 53 HA2 0.01 0.06 0.12 -0.51 4.01 3.69 2cr8A16 GLY 53 HA3 0.02 0.11 0.23 -0.51 4.01 3.85