============================================================================= 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 1.521 -1.024 5.861 -99.200 -91.000 TRP6 12 1.020 2.734 -2.841 4.970 -99.200 -91.000 PHE 20 1.000 -5.529 -4.858 7.834 -99.200 -91.000 TYR 27 0.840 11.659 -2.665 3.269 -99.200 -91.000 PHE 29 1.000 8.204 -5.630 14.553 -99.200 -91.000 TRP 32 1.040 12.061 -9.159 8.959 -99.200 -91.000 TRP6 32 1.020 13.405 -11.095 9.080 -99.200 -91.000 TRP 38 1.040 2.910 -4.201 -10.957 -99.200 -91.000 TRP6 38 1.020 2.309 -5.609 -12.752 -99.200 -91.000 TYR 39 0.840 -3.258 -3.711 -9.954 -99.200 -91.000 HIS 47 0.900 5.389 -17.059 -26.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr8A8 GLY 1 HA2 0.00 0.03 0.23 -0.51 4.01 3.76 2cr8A8 GLY 1 HA3 0.00 -0.04 0.16 -0.51 4.01 3.63 2cr8A8 SER 2 H 0.00 0.15 0.00 -0.55 8.46 8.07 2cr8A8 SER 2 HA 0.00 0.19 0.66 -0.75 4.49 4.59 2cr8A8 SER 2 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 2cr8A8 SER 2 HB3 0.00 -0.01 0.15 -0.04 3.93 4.04 2cr8A8 SER 3 H 0.00 0.34 -0.68 -0.55 8.46 7.57 2cr8A8 SER 3 HA 0.00 0.12 0.87 -0.75 4.49 4.73 2cr8A8 SER 3 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.98 2cr8A8 SER 3 HB3 -0.00 -0.03 -0.07 -0.04 3.93 3.79 2cr8A8 GLY 4 H 0.00 0.13 0.08 -0.55 8.43 8.09 2cr8A8 GLY 4 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 2cr8A8 GLY 4 HA3 -0.00 0.02 0.43 -0.51 4.01 3.96 2cr8A8 SER 5 H -0.00 0.18 0.22 -0.55 8.46 8.32 2cr8A8 SER 5 HA 0.00 0.14 0.88 -0.75 4.49 4.76 2cr8A8 SER 5 HB2 -0.00 0.03 0.09 -0.04 3.95 4.02 2cr8A8 SER 5 HB3 -0.00 -0.08 -0.01 -0.04 3.93 3.80 2cr8A8 SER 6 H 0.00 0.11 0.08 -0.55 8.46 8.11 2cr8A8 SER 6 HA 0.00 0.19 0.36 -0.75 4.49 4.29 2cr8A8 SER 6 HB2 0.01 0.12 0.01 -0.04 3.95 4.04 2cr8A8 SER 6 HB3 0.01 0.02 0.11 -0.04 3.93 4.02 2cr8A8 GLY 7 H -0.00 0.01 -0.26 -0.55 8.43 7.63 2cr8A8 GLY 7 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.75 2cr8A8 GLY 7 HA3 -0.01 0.23 0.59 -0.51 4.01 4.31 2cr8A8 SER 8 H -0.00 0.40 -0.67 -0.55 8.46 7.65 2cr8A8 SER 8 HA -0.02 0.15 0.91 -0.75 4.49 4.78 2cr8A8 SER 8 HB2 -0.02 0.02 -0.02 -0.04 3.95 3.89 2cr8A8 SER 8 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 2cr8A8 GLU 9 H -0.01 0.22 0.08 -0.55 8.60 8.34 2cr8A8 GLU 9 HA 0.02 0.17 0.90 -0.75 4.29 4.62 2cr8A8 GLU 9 HB2 0.01 -0.02 -0.11 -0.04 2.09 1.93 2cr8A8 GLU 9 HB3 0.02 0.00 -0.07 -0.04 1.99 1.90 2cr8A8 GLU 9 HG2 0.05 0.11 -0.06 -0.04 2.34 2.40 2cr8A8 GLU 9 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 2cr8A8 ASP 10 H 0.05 0.14 0.11 -0.55 8.40 8.15 2cr8A8 ASP 10 HA 0.07 0.06 0.54 -0.75 4.63 4.54 2cr8A8 ASP 10 HB2 0.07 -0.03 0.18 -0.04 2.71 2.90 2cr8A8 ASP 10 HB3 0.10 0.06 -0.00 -0.04 2.70 2.81 2cr8A8 GLU 11 H 0.14 0.16 0.24 -0.55 8.60 8.60 2cr8A8 GLU 11 HA 0.22 0.22 0.93 -0.75 4.29 4.90 2cr8A8 GLU 11 HB2 0.24 -0.06 -0.01 -0.04 2.09 2.21 2cr8A8 GLU 11 HB3 0.10 0.08 0.03 -0.04 1.99 2.16 2cr8A8 GLU 11 HG2 0.08 -0.00 -0.28 -0.04 2.34 2.10 2cr8A8 GLU 11 HG3 0.04 0.14 -0.25 -0.04 2.34 2.23 2cr8A8 TRP 12 H 0.11 0.47 0.14 -0.55 7.97 8.14 2cr8A8 TRP 12 HA 0.00 0.14 0.89 -0.75 4.62 4.90 2cr8A8 TRP 12 HB2 -0.02 0.05 -0.02 -0.04 3.23 3.20 2cr8A8 TRP 12 HB3 0.02 0.02 -0.04 -0.04 3.23 3.19 2cr8A8 TRP 12 HD1 0.05 -0.10 -0.28 -0.04 7.22 6.85 2cr8A8 TRP 12 HE1 0.07 0.33 -0.09 -0.04 10.20 10.47 2cr8A8 TRP 12 HE3 -0.04 0.25 -0.32 -0.04 7.59 7.44 2cr8A8 TRP 12 HZ2 0.09 0.20 -0.42 -0.04 7.44 7.27 2cr8A8 TRP 12 HZ3 -0.02 -0.13 -0.21 -0.04 7.13 6.73 2cr8A8 TRP 12 HH2 0.04 -0.22 -0.45 -0.04 7.19 6.52 2cr8A8 GLN 13 H -0.15 0.16 0.11 -0.55 8.47 8.04 2cr8A8 GLN 13 HA -0.86 0.00 0.33 -0.75 4.36 3.08 2cr8A8 GLN 13 HB2 -1.35 0.01 0.00 -0.04 2.15 0.77 2cr8A8 GLN 13 HB3 -0.33 0.02 0.03 -0.04 2.02 1.70 2cr8A8 GLN 13 HG2 -0.21 0.26 -0.18 -0.04 2.40 2.23 2cr8A8 GLN 13 HG3 -0.43 -0.25 -0.12 -0.04 2.39 1.55 2cr8A8 GLN 13 HE21 -0.10 0.00 -0.03 -0.04 6.97 6.80 2cr8A8 GLN 13 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.61 2cr8A8 CYS 14 H -0.33 0.01 -0.15 -0.55 8.50 7.48 2cr8A8 CYS 14 HA 0.13 0.28 0.65 -0.75 4.58 4.89 2cr8A8 CYS 14 HB2 -0.28 0.32 0.02 -0.04 2.97 2.98 2cr8A8 CYS 14 HB3 -0.11 -0.32 0.06 -0.04 2.97 2.56 2cr8A8 THR 15 H 0.08 0.05 0.17 -0.55 8.28 8.03 2cr8A8 THR 15 HA 0.01 0.29 0.85 -0.75 4.39 4.78 2cr8A8 THR 15 HB 0.05 0.06 0.03 -0.04 4.32 4.42 2cr8A8 THR 15 HG23 0.07 0.03 -0.15 -0.04 1.22 1.13 2cr8A8 GLU 16 H 0.03 -0.13 0.16 -0.55 8.60 8.11 2cr8A8 GLU 16 HA 0.00 0.25 0.63 -0.75 4.29 4.42 2cr8A8 GLU 16 HB2 0.00 -0.20 0.22 -0.04 2.09 2.07 2cr8A8 GLU 16 HB3 -0.01 0.12 0.05 -0.04 1.99 2.11 2cr8A8 GLU 16 HG2 0.02 0.09 0.02 -0.04 2.34 2.44 2cr8A8 GLU 16 HG3 0.04 -0.10 0.14 -0.04 2.34 2.39 2cr8A8 CYS 17 H -0.03 -0.07 0.07 -0.55 8.50 7.92 2cr8A8 CYS 17 HA -0.05 0.27 0.59 -0.75 4.58 4.64 2cr8A8 CYS 17 HB2 -0.07 0.11 -0.01 -0.04 2.97 2.96 2cr8A8 CYS 17 HB3 -0.08 0.00 -0.01 -0.04 2.97 2.84 2cr8A8 LYS 18 H -0.05 -0.21 -0.46 -0.55 8.42 7.15 2cr8A8 LYS 18 HA -0.10 0.21 0.09 -0.75 4.32 3.76 2cr8A8 LYS 18 HB2 -0.03 0.24 -0.10 -0.04 1.87 1.94 2cr8A8 LYS 18 HB3 -0.04 -0.03 0.11 -0.04 1.79 1.79 2cr8A8 LYS 18 HG2 -0.02 -0.08 -0.63 -0.04 1.46 0.69 2cr8A8 LYS 18 HG3 -0.02 0.03 -0.22 -0.04 1.46 1.22 2cr8A8 LYS 18 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.54 2cr8A8 LYS 18 HD3 -0.04 0.29 0.05 -0.04 1.68 1.93 2cr8A8 LYS 18 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 2cr8A8 LYS 18 HE3 -0.00 0.23 0.06 -0.04 2.99 3.25 2cr8A8 LYS 19 H -0.15 -0.05 -0.13 -0.55 8.42 7.53 2cr8A8 LYS 19 HA -0.01 0.21 0.90 -0.75 4.32 4.67 2cr8A8 LYS 19 HB2 -0.05 0.13 -0.22 -0.04 1.87 1.70 2cr8A8 LYS 19 HB3 -0.10 -0.16 -0.01 -0.04 1.79 1.48 2cr8A8 LYS 19 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.28 2cr8A8 LYS 19 HG3 -0.04 0.27 -0.24 -0.04 1.46 1.42 2cr8A8 LYS 19 HD2 0.02 0.00 -0.01 -0.04 1.69 1.67 2cr8A8 LYS 19 HD3 0.04 0.01 0.10 -0.04 1.68 1.79 2cr8A8 LYS 19 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2cr8A8 LYS 19 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2cr8A8 PHE 20 H 0.24 0.16 0.04 -0.55 8.34 8.23 2cr8A8 PHE 20 HA -0.34 0.18 0.17 -0.75 4.62 3.88 2cr8A8 PHE 20 HB2 -0.11 -0.01 0.01 -0.04 3.15 2.99 2cr8A8 PHE 20 HB3 -0.15 0.03 -0.13 -0.04 3.06 2.77 2cr8A8 PHE 20 HD2 -0.06 -0.01 -0.16 -0.04 7.28 7.01 2cr8A8 PHE 20 HE2 -0.01 0.06 -0.02 -0.04 7.38 7.36 2cr8A8 PHE 20 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2cr8A8 ASN 21 H -0.62 0.41 0.23 -0.55 8.53 8.00 2cr8A8 ASN 21 HA -0.16 0.11 0.74 -0.75 4.76 4.70 2cr8A8 ASN 21 HB2 -1.64 0.10 -0.01 -0.04 2.88 1.28 2cr8A8 ASN 21 HB3 -0.10 0.05 0.09 -0.04 2.79 2.79 2cr8A8 ASN 21 HD21 0.12 -0.09 0.02 -0.04 7.03 7.04 2cr8A8 ASN 21 HD22 0.10 -0.01 0.14 -0.04 7.74 7.93 2cr8A8 SER 22 H 0.06 0.08 0.16 -0.55 8.46 8.22 2cr8A8 SER 22 HA 0.12 0.14 0.42 -0.75 4.49 4.41 2cr8A8 SER 22 HB2 0.16 -0.03 0.21 -0.04 3.95 4.25 2cr8A8 SER 22 HB3 0.13 -0.08 0.10 -0.04 3.93 4.04 2cr8A8 PRO 23 HA 0.43 0.09 0.41 -0.51 4.44 4.86 2cr8A8 PRO 23 HB2 0.12 -0.03 0.11 -0.04 2.28 2.44 2cr8A8 PRO 23 HB3 0.19 0.23 0.21 -0.04 2.02 2.61 2cr8A8 PRO 23 HG2 0.10 -0.05 0.02 -0.04 2.03 2.05 2cr8A8 PRO 23 HG3 0.10 0.12 0.12 -0.04 2.03 2.33 2cr8A8 PRO 23 HD2 0.12 -0.02 0.21 -0.04 3.68 3.94 2cr8A8 PRO 23 HD3 0.14 0.20 0.18 -0.04 3.65 4.13 2cr8A8 SER 24 H 0.19 -0.14 -0.83 -0.55 8.46 7.13 2cr8A8 SER 24 HA 0.06 0.21 0.80 -0.75 4.49 4.81 2cr8A8 SER 24 HB2 0.09 -0.10 0.06 -0.04 3.95 3.96 2cr8A8 SER 24 HB3 0.06 0.01 -0.02 -0.04 3.93 3.93 2cr8A8 LYS 25 H 0.19 -0.06 -0.01 -0.55 8.42 7.99 2cr8A8 LYS 25 HA 0.14 -0.05 0.41 -0.75 4.32 4.07 2cr8A8 LYS 25 HB2 0.36 0.05 0.12 -0.04 1.87 2.36 2cr8A8 LYS 25 HB3 0.28 0.02 0.01 -0.04 1.79 2.05 2cr8A8 LYS 25 HG2 0.11 0.02 0.04 -0.04 1.46 1.59 2cr8A8 LYS 25 HG3 0.13 -0.08 0.11 -0.04 1.46 1.58 2cr8A8 LYS 25 HD2 0.16 -0.04 0.05 -0.04 1.69 1.81 2cr8A8 LYS 25 HD3 0.15 0.02 0.00 -0.04 1.68 1.81 2cr8A8 LYS 25 HE2 -0.03 -0.03 0.05 -0.04 2.99 2.93 2cr8A8 LYS 25 HE3 -0.18 0.02 0.03 -0.04 2.99 2.82 2cr8A8 ARG 26 H 0.14 0.04 0.21 -0.55 8.46 8.29 2cr8A8 ARG 26 HA -0.23 0.16 0.46 -0.75 4.34 3.96 2cr8A8 ARG 26 HB2 0.03 0.07 0.14 -0.04 1.90 2.10 2cr8A8 ARG 26 HB3 0.30 -0.09 0.16 -0.04 1.80 2.13 2cr8A8 ARG 26 HG2 -0.23 -0.08 -0.17 -0.04 1.67 1.14 2cr8A8 ARG 26 HG3 -0.18 0.04 0.05 -0.04 1.67 1.54 2cr8A8 ARG 26 HD2 0.21 -0.01 0.00 -0.04 3.22 3.38 2cr8A8 ARG 26 HD3 -0.06 -0.03 -0.01 -0.04 3.22 3.08 2cr8A8 TYR 27 H 0.49 -0.03 0.00 -0.55 8.29 8.20 2cr8A8 TYR 27 HA 0.16 0.20 0.55 -0.75 4.56 4.72 2cr8A8 TYR 27 HB2 0.18 -0.07 -0.01 -0.04 3.06 3.11 2cr8A8 TYR 27 HB3 0.23 0.01 0.04 -0.04 2.98 3.21 2cr8A8 TYR 27 HD2 0.09 -0.02 -0.01 -0.04 7.15 7.17 2cr8A8 TYR 27 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 2cr8A8 CYS 28 H 0.44 0.34 0.03 -0.55 8.50 8.76 2cr8A8 CYS 28 HA 0.41 0.28 0.67 -0.75 4.58 5.17 2cr8A8 CYS 28 HB2 0.32 0.13 -0.00 -0.04 2.97 3.38 2cr8A8 CYS 28 HB3 0.16 -0.39 0.09 -0.04 2.97 2.78 2cr8A8 PHE 29 H 0.32 0.29 0.13 -0.55 8.34 8.53 2cr8A8 PHE 29 HA 0.27 0.15 0.51 -0.75 4.62 4.80 2cr8A8 PHE 29 HB2 0.15 0.02 0.09 -0.04 3.15 3.38 2cr8A8 PHE 29 HB3 0.08 0.02 0.12 -0.04 3.06 3.24 2cr8A8 PHE 29 HD2 0.10 -0.00 0.03 -0.04 7.28 7.37 2cr8A8 PHE 29 HE2 0.07 0.01 0.04 -0.04 7.38 7.46 2cr8A8 PHE 29 HZ 0.07 0.01 0.03 -0.04 7.32 7.39 2cr8A8 ARG 30 H 0.03 -0.23 -0.84 -0.55 8.46 6.87 2cr8A8 ARG 30 HA -0.27 0.30 0.90 -0.75 4.34 4.51 2cr8A8 ARG 30 HB2 -0.03 0.03 -0.14 -0.04 1.90 1.71 2cr8A8 ARG 30 HB3 -0.10 -0.09 -0.04 -0.04 1.80 1.53 2cr8A8 ARG 30 HG2 -0.14 0.01 -0.04 -0.04 1.67 1.46 2cr8A8 ARG 30 HG3 -0.10 0.06 0.06 -0.04 1.67 1.65 2cr8A8 ARG 30 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.11 2cr8A8 ARG 30 HD3 -0.07 -0.06 -0.09 -0.04 3.22 2.96 2cr8A8 CYS 31 H -0.10 -0.14 0.01 -0.55 8.50 7.72 2cr8A8 CYS 31 HA -0.55 0.32 0.78 -0.75 4.58 4.38 2cr8A8 CYS 31 HB2 -0.14 0.10 0.16 -0.04 2.97 3.05 2cr8A8 CYS 31 HB3 -0.16 0.07 -0.12 -0.04 2.97 2.73 2cr8A8 TRP 32 H -0.15 0.19 0.00 -0.55 7.97 7.46 2cr8A8 TRP 32 HA 0.18 0.16 0.43 -0.75 4.62 4.64 2cr8A8 TRP 32 HB2 0.07 0.07 -0.02 -0.04 3.23 3.31 2cr8A8 TRP 32 HB3 0.11 -0.00 0.17 -0.04 3.23 3.47 2cr8A8 TRP 32 HD1 0.02 0.09 0.05 -0.04 7.22 7.34 2cr8A8 TRP 32 HE1 -0.13 0.03 -0.09 -0.04 10.20 9.97 2cr8A8 TRP 32 HE3 0.02 0.01 -0.08 -0.04 7.59 7.50 2cr8A8 TRP 32 HZ2 -0.06 0.01 -0.04 -0.04 7.44 7.31 2cr8A8 TRP 32 HZ3 -0.00 0.00 -0.04 -0.04 7.13 7.05 2cr8A8 TRP 32 HH2 -0.02 0.00 -0.03 -0.04 7.19 7.10 2cr8A8 ALA 33 H 0.21 -0.24 -0.51 -0.55 8.40 7.31 2cr8A8 ALA 33 HA 0.14 0.23 0.63 -0.75 4.34 4.59 2cr8A8 ALA 33 HB3 0.11 -0.02 0.17 -0.04 1.41 1.63 2cr8A8 LEU 34 H 0.03 0.15 0.24 -0.55 8.37 8.25 2cr8A8 LEU 34 HA -0.39 0.24 0.92 -0.75 4.35 4.37 2cr8A8 LEU 34 HB2 -0.08 0.00 0.12 -0.04 1.64 1.64 2cr8A8 LEU 34 HB3 -0.19 -0.00 0.00 -0.04 1.64 1.41 2cr8A8 LEU 34 HG -0.16 0.02 -0.01 -0.04 1.64 1.45 2cr8A8 LEU 34 HD13 -0.99 0.02 0.00 -0.04 0.93 -0.08 2cr8A8 LEU 34 HD23 -0.03 -0.06 -0.25 -0.04 0.89 0.51 2cr8A8 ARG 35 H -0.32 0.20 0.05 -0.55 8.46 7.83 2cr8A8 ARG 35 HA -0.21 0.13 0.50 -0.75 4.34 4.01 2cr8A8 ARG 35 HB2 -0.38 -0.04 0.16 -0.04 1.90 1.60 2cr8A8 ARG 35 HB3 -0.33 -0.03 0.24 -0.04 1.80 1.64 2cr8A8 ARG 35 HG2 -1.23 -0.05 0.00 -0.04 1.67 0.35 2cr8A8 ARG 35 HG3 -1.35 0.24 0.03 -0.04 1.67 0.55 2cr8A8 ARG 35 HD2 -1.18 0.21 0.07 -0.04 3.22 2.27 2cr8A8 ARG 35 HD3 -0.51 -0.13 0.08 -0.04 3.22 2.62 2cr8A8 LYS 36 H -0.04 0.37 -0.82 -0.55 8.42 7.38 2cr8A8 LYS 36 HA 0.00 0.17 0.89 -0.75 4.32 4.63 2cr8A8 LYS 36 HB2 -0.04 -0.03 -0.06 -0.04 1.87 1.69 2cr8A8 LYS 36 HB3 0.01 0.02 0.14 -0.04 1.79 1.91 2cr8A8 LYS 36 HG2 0.08 -0.09 -0.06 -0.04 1.46 1.35 2cr8A8 LYS 36 HG3 0.04 0.05 0.02 -0.04 1.46 1.52 2cr8A8 LYS 36 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 2cr8A8 LYS 36 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.57 2cr8A8 LYS 36 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2cr8A8 LYS 36 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 2cr8A8 ASP 37 H 0.05 0.25 -0.01 -0.55 8.40 8.14 2cr8A8 ASP 37 HA 0.09 0.23 0.80 -0.75 4.63 5.00 2cr8A8 ASP 37 HB2 0.07 0.01 -0.11 -0.04 2.71 2.65 2cr8A8 ASP 37 HB3 0.08 0.00 0.09 -0.04 2.70 2.83 2cr8A8 TRP 38 H 0.21 0.09 -0.39 -0.55 7.97 7.34 2cr8A8 TRP 38 HA -0.28 0.01 0.37 -0.75 4.62 3.97 2cr8A8 TRP 38 HB2 -0.10 -0.04 0.05 -0.04 3.23 3.10 2cr8A8 TRP 38 HB3 -0.09 0.02 0.03 -0.04 3.23 3.15 2cr8A8 TRP 38 HD1 -0.14 -0.02 -0.01 -0.04 7.22 7.00 2cr8A8 TRP 38 HE1 -0.13 0.00 -0.02 -0.04 10.20 10.02 2cr8A8 TRP 38 HE3 -0.08 -0.05 -0.46 -0.04 7.59 6.96 2cr8A8 TRP 38 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.29 2cr8A8 TRP 38 HZ3 -0.03 -0.08 -0.12 -0.04 7.13 6.85 2cr8A8 TRP 38 HH2 -0.04 -0.02 -0.04 -0.04 7.19 7.06 2cr8A8 TYR 39 H -1.14 0.12 0.23 -0.55 8.29 6.96 2cr8A8 TYR 39 HA -0.02 0.10 0.61 -0.75 4.56 4.51 2cr8A8 TYR 39 HB2 -0.14 -0.02 -0.04 -0.04 3.06 2.82 2cr8A8 TYR 39 HB3 -0.10 0.07 0.08 -0.04 2.98 2.98 2cr8A8 TYR 39 HD2 -0.24 0.06 0.10 -0.04 7.15 7.03 2cr8A8 TYR 39 HE2 -0.22 0.00 0.04 -0.04 6.85 6.63 2cr8A8 SER 40 H 0.16 0.24 0.12 -0.55 8.46 8.43 2cr8A8 SER 40 HA 0.18 0.12 0.71 -0.75 4.49 4.74 2cr8A8 SER 40 HB2 0.19 0.03 0.19 -0.04 3.95 4.31 2cr8A8 SER 40 HB3 0.27 -0.01 -0.01 -0.04 3.93 4.13 2cr8A8 ASP 41 H 0.03 0.27 0.04 -0.55 8.40 8.19 2cr8A8 ASP 41 HA 0.05 0.15 0.66 -0.75 4.63 4.72 2cr8A8 ASP 41 HB2 0.01 0.02 0.02 -0.04 2.71 2.72 2cr8A8 ASP 41 HB3 0.03 0.02 0.17 -0.04 2.70 2.87 2cr8A8 CYS 42 H 0.06 0.49 0.14 -0.55 8.50 8.64 2cr8A8 CYS 42 HA 0.05 0.08 0.55 -0.75 4.58 4.50 2cr8A8 CYS 42 HB2 0.09 0.05 -0.44 -0.04 2.97 2.63 2cr8A8 CYS 42 HB3 0.07 0.02 -0.18 -0.04 2.97 2.84 2cr8A8 SER 43 H 0.04 0.11 0.13 -0.55 8.46 8.19 2cr8A8 SER 43 HA 0.03 0.17 0.48 -0.75 4.49 4.41 2cr8A8 SER 43 HB2 0.03 -0.08 0.18 -0.04 3.95 4.04 2cr8A8 SER 43 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 2cr8A8 LYS 44 H 0.04 0.00 -0.03 -0.55 8.42 7.88 2cr8A8 LYS 44 HA 0.04 -0.03 0.20 -0.75 4.32 3.78 2cr8A8 LYS 44 HB2 0.05 -0.03 -0.31 -0.04 1.87 1.53 2cr8A8 LYS 44 HB3 0.04 0.21 0.06 -0.04 1.79 2.06 2cr8A8 LYS 44 HG2 0.03 0.00 0.03 -0.04 1.46 1.49 2cr8A8 LYS 44 HG3 0.04 -0.05 -0.03 -0.04 1.46 1.38 2cr8A8 LYS 44 HD2 0.03 0.06 0.03 -0.04 1.69 1.77 2cr8A8 LYS 44 HD3 0.02 -0.02 0.01 -0.04 1.68 1.66 2cr8A8 LYS 44 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 2cr8A8 LYS 44 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.94 2cr8A8 LEU 45 H 0.03 -0.09 -0.24 -0.55 8.37 7.52 2cr8A8 LEU 45 HA 0.02 0.25 0.71 -0.75 4.35 4.58 2cr8A8 LEU 45 HB2 0.02 -0.12 0.09 -0.04 1.64 1.58 2cr8A8 LEU 45 HB3 0.02 0.04 -0.04 -0.04 1.64 1.61 2cr8A8 LEU 45 HG 0.02 0.08 -0.17 -0.04 1.64 1.52 2cr8A8 LEU 45 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2cr8A8 LEU 45 HD23 0.01 0.02 0.00 -0.04 0.89 0.89 2cr8A8 THR 46 H 0.03 0.07 0.07 -0.55 8.28 7.91 2cr8A8 THR 46 HA 0.05 0.15 0.55 -0.75 4.39 4.38 2cr8A8 THR 46 HB 0.02 0.12 -0.22 -0.04 4.32 4.20 2cr8A8 THR 46 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2cr8A8 HIS 47 H 0.13 0.19 0.06 -0.55 8.41 8.24 2cr8A8 HIS 47 HA 0.01 -0.04 0.43 -0.75 4.63 4.27 2cr8A8 HIS 47 HB2 0.01 0.01 0.08 -0.04 3.26 3.31 2cr8A8 HIS 47 HB3 0.00 0.02 0.18 -0.04 3.20 3.36 2cr8A8 HIS 47 HD2 0.00 -0.00 -0.01 -0.04 6.97 6.91 2cr8A8 HIS 47 HE1 0.00 0.01 -0.12 -0.04 7.75 7.60 2cr8A8 SER 48 H -0.05 0.03 0.29 -0.55 8.46 8.18 2cr8A8 SER 48 HA -0.21 0.23 0.92 -0.75 4.49 4.67 2cr8A8 SER 48 HB2 -0.05 0.05 -0.03 -0.04 3.95 3.89 2cr8A8 SER 48 HB3 -0.05 -0.09 0.05 -0.04 3.93 3.80 2cr8A8 GLY 49 H -0.05 -0.03 0.11 -0.55 8.43 7.91 2cr8A8 GLY 49 HA2 0.01 0.02 0.38 -0.51 4.01 3.90 2cr8A8 GLY 49 HA3 -0.06 0.25 0.93 -0.51 4.01 4.62 2cr8A8 PRO 50 HA 0.00 0.02 0.43 -0.51 4.44 4.39 2cr8A8 PRO 50 HB2 0.02 0.12 -0.16 -0.04 2.28 2.22 2cr8A8 PRO 50 HB3 0.02 -0.03 0.07 -0.04 2.02 2.03 2cr8A8 PRO 50 HG2 0.03 0.10 0.01 -0.04 2.03 2.13 2cr8A8 PRO 50 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 2cr8A8 PRO 50 HD2 0.04 0.14 0.21 -0.04 3.68 4.03 2cr8A8 PRO 50 HD3 0.03 -0.02 0.21 -0.04 3.65 3.82 2cr8A8 SER 51 H 0.01 0.01 0.15 -0.55 8.46 8.08 2cr8A8 SER 51 HA 0.01 0.25 0.90 -0.75 4.49 4.89 2cr8A8 SER 51 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 2cr8A8 SER 51 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2cr8A8 SER 52 H 0.01 0.02 0.11 -0.55 8.46 8.05 2cr8A8 SER 52 HA 0.01 0.21 0.94 -0.75 4.49 4.89 2cr8A8 SER 52 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 2cr8A8 SER 52 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 2cr8A8 GLY 53 H 0.01 0.22 -0.05 -0.55 8.43 8.07 2cr8A8 GLY 53 HA2 0.02 0.07 0.17 -0.51 4.01 3.77 2cr8A8 GLY 53 HA3 0.01 0.17 0.37 -0.51 4.01 4.05