============================================================================= 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 1.500 -0.940 5.814 -99.200 -91.000 TRP6 12 1.020 2.707 -2.838 5.101 -99.200 -91.000 PHE 20 1.000 -5.257 -4.800 7.998 -99.200 -91.000 TYR 27 0.840 11.334 -1.559 7.062 -99.200 -91.000 PHE 29 1.000 5.141 -5.275 13.081 -99.200 -91.000 TRP 32 1.040 12.765 -8.182 8.121 -99.200 -91.000 TRP6 32 1.020 14.879 -7.247 7.651 -99.200 -91.000 TRP 38 1.040 7.083 2.983 -10.953 -99.200 -91.000 TRP6 38 1.020 6.062 4.066 -9.123 -99.200 -91.000 TYR 39 0.840 14.201 -1.340 -11.884 -99.200 -91.000 HIS 47 0.900 27.997 0.347 -9.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr8A7 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.62 2cr8A7 GLY 1 HA3 0.01 -0.03 0.16 -0.51 4.01 3.64 2cr8A7 SER 2 H 0.00 0.17 0.00 -0.55 8.46 8.09 2cr8A7 SER 2 HA 0.01 0.14 0.96 -0.75 4.49 4.84 2cr8A7 SER 2 HB2 0.01 0.05 -0.03 -0.04 3.95 3.94 2cr8A7 SER 2 HB3 0.00 0.00 0.17 -0.04 3.93 4.07 2cr8A7 SER 3 H 0.01 0.17 -0.00 -0.55 8.46 8.08 2cr8A7 SER 3 HA 0.00 0.19 0.68 -0.75 4.49 4.61 2cr8A7 SER 3 HB2 0.00 0.04 -0.02 -0.04 3.95 3.94 2cr8A7 SER 3 HB3 0.00 0.02 -0.01 -0.04 3.93 3.90 2cr8A7 GLY 4 H 0.01 -0.07 0.10 -0.55 8.43 7.92 2cr8A7 GLY 4 HA2 0.01 0.06 0.25 -0.51 4.01 3.81 2cr8A7 GLY 4 HA3 0.01 0.25 0.91 -0.51 4.01 4.66 2cr8A7 SER 5 H 0.01 -0.08 0.13 -0.55 8.46 7.98 2cr8A7 SER 5 HA 0.01 0.16 0.62 -0.75 4.49 4.52 2cr8A7 SER 5 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2cr8A7 SER 5 HB3 0.01 -0.04 0.13 -0.04 3.93 4.00 2cr8A7 SER 6 H 0.02 0.10 0.14 -0.55 8.46 8.17 2cr8A7 SER 6 HA 0.04 0.03 0.31 -0.75 4.49 4.11 2cr8A7 SER 6 HB2 0.03 -0.09 -0.30 -0.04 3.95 3.55 2cr8A7 SER 6 HB3 0.04 0.14 0.28 -0.04 3.93 4.35 2cr8A7 GLY 7 H 0.00 -0.05 -0.04 -0.55 8.43 7.80 2cr8A7 GLY 7 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2cr8A7 GLY 7 HA3 -0.02 0.01 0.28 -0.51 4.01 3.77 2cr8A7 SER 8 H 0.00 0.03 0.16 -0.55 8.46 8.10 2cr8A7 SER 8 HA 0.03 0.09 0.46 -0.75 4.49 4.32 2cr8A7 SER 8 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 2cr8A7 SER 8 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 2cr8A7 GLU 9 H 0.03 0.23 0.26 -0.55 8.60 8.58 2cr8A7 GLU 9 HA -0.04 0.13 0.78 -0.75 4.29 4.42 2cr8A7 GLU 9 HB2 -0.12 0.04 0.03 -0.04 2.09 2.01 2cr8A7 GLU 9 HB3 -0.15 -0.07 -0.04 -0.04 1.99 1.70 2cr8A7 GLU 9 HG2 -0.12 0.25 -0.40 -0.04 2.34 2.02 2cr8A7 GLU 9 HG3 -0.33 -0.05 -0.09 -0.04 2.34 1.83 2cr8A7 ASP 10 H -0.01 0.17 0.08 -0.55 8.40 8.09 2cr8A7 ASP 10 HA 0.05 0.16 0.59 -0.75 4.63 4.68 2cr8A7 ASP 10 HB2 0.01 -0.00 0.12 -0.04 2.71 2.80 2cr8A7 ASP 10 HB3 0.02 -0.01 0.19 -0.04 2.70 2.85 2cr8A7 GLU 11 H 0.10 0.44 -0.70 -0.55 8.60 7.90 2cr8A7 GLU 11 HA 0.19 0.16 0.74 -0.75 4.29 4.63 2cr8A7 GLU 11 HB2 0.09 -0.08 -0.15 -0.04 2.09 1.91 2cr8A7 GLU 11 HB3 0.10 0.18 0.09 -0.04 1.99 2.32 2cr8A7 GLU 11 HG2 0.04 0.14 -0.06 -0.04 2.34 2.42 2cr8A7 GLU 11 HG3 -0.01 -0.16 -0.47 -0.04 2.34 1.65 2cr8A7 TRP 12 H 0.06 0.35 0.10 -0.55 7.97 7.93 2cr8A7 TRP 12 HA 0.08 0.16 0.96 -0.75 4.62 5.07 2cr8A7 TRP 12 HB2 0.00 0.06 0.02 -0.04 3.23 3.27 2cr8A7 TRP 12 HB3 0.03 0.02 -0.03 -0.04 3.23 3.21 2cr8A7 TRP 12 HD1 0.03 -0.10 -0.21 -0.04 7.22 6.90 2cr8A7 TRP 12 HE1 -0.01 0.35 -0.14 -0.04 10.20 10.37 2cr8A7 TRP 12 HE3 -0.03 0.28 -0.24 -0.04 7.59 7.56 2cr8A7 TRP 12 HZ2 -0.00 -0.14 -0.56 -0.04 7.44 6.69 2cr8A7 TRP 12 HZ3 -0.02 -0.11 -0.05 -0.04 7.13 6.92 2cr8A7 TRP 12 HH2 0.01 -0.23 -0.09 -0.04 7.19 6.84 2cr8A7 GLN 13 H -0.00 0.15 0.12 -0.55 8.47 8.19 2cr8A7 GLN 13 HA -1.00 0.02 0.34 -0.75 4.36 2.97 2cr8A7 GLN 13 HB2 -0.68 0.01 0.05 -0.04 2.15 1.49 2cr8A7 GLN 13 HB3 -0.23 0.03 -0.03 -0.04 2.02 1.76 2cr8A7 GLN 13 HG2 -0.38 0.05 -0.02 -0.04 2.40 2.01 2cr8A7 GLN 13 HG3 -1.10 -0.00 -0.05 -0.04 2.39 1.19 2cr8A7 GLN 13 HE21 -0.14 0.03 0.04 -0.04 6.97 6.87 2cr8A7 GLN 13 HE22 -0.06 -0.03 0.01 -0.04 7.69 7.57 2cr8A7 CYS 14 H -0.39 0.07 -0.24 -0.55 8.50 7.39 2cr8A7 CYS 14 HA 0.13 0.27 0.73 -0.75 4.58 4.96 2cr8A7 CYS 14 HB2 -0.27 0.39 -0.01 -0.04 2.97 3.04 2cr8A7 CYS 14 HB3 -0.13 -0.30 -0.05 -0.04 2.97 2.44 2cr8A7 THR 15 H 0.08 0.11 0.19 -0.55 8.28 8.12 2cr8A7 THR 15 HA 0.00 0.27 0.86 -0.75 4.39 4.77 2cr8A7 THR 15 HB 0.03 0.05 0.07 -0.04 4.32 4.43 2cr8A7 THR 15 HG23 0.06 0.02 -0.09 -0.04 1.22 1.17 2cr8A7 GLU 16 H 0.04 -0.11 0.14 -0.55 8.60 8.13 2cr8A7 GLU 16 HA 0.02 0.27 0.74 -0.75 4.29 4.56 2cr8A7 GLU 16 HB2 0.05 -0.15 0.20 -0.04 2.09 2.14 2cr8A7 GLU 16 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 2cr8A7 GLU 16 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.29 2cr8A7 GLU 16 HG3 0.06 0.08 0.04 -0.04 2.34 2.48 2cr8A7 CYS 17 H -0.01 -0.02 0.07 -0.55 8.50 7.99 2cr8A7 CYS 17 HA -0.03 0.33 0.76 -0.75 4.58 4.89 2cr8A7 CYS 17 HB2 -0.05 0.10 0.11 -0.04 2.97 3.08 2cr8A7 CYS 17 HB3 -0.03 0.05 -0.03 -0.04 2.97 2.92 2cr8A7 LYS 18 H -0.05 -0.02 -0.63 -0.55 8.42 7.16 2cr8A7 LYS 18 HA -0.13 0.28 0.13 -0.75 4.32 3.85 2cr8A7 LYS 18 HB2 -0.04 0.05 -0.45 -0.04 1.87 1.39 2cr8A7 LYS 18 HB3 -0.07 -0.02 0.15 -0.04 1.79 1.81 2cr8A7 LYS 18 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.32 2cr8A7 LYS 18 HG3 -0.07 0.13 0.02 -0.04 1.46 1.50 2cr8A7 LYS 18 HD2 -0.03 -0.14 -0.44 -0.04 1.69 1.04 2cr8A7 LYS 18 HD3 -0.02 0.01 -0.35 -0.04 1.68 1.28 2cr8A7 LYS 18 HE2 -0.01 0.13 -0.01 -0.04 2.99 3.06 2cr8A7 LYS 18 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2cr8A7 LYS 19 H -0.14 -0.20 -0.89 -0.55 8.42 6.64 2cr8A7 LYS 19 HA -0.07 0.15 0.80 -0.75 4.32 4.45 2cr8A7 LYS 19 HB2 -0.11 0.09 -0.01 -0.04 1.87 1.80 2cr8A7 LYS 19 HB3 -0.19 -0.11 0.02 -0.04 1.79 1.47 2cr8A7 LYS 19 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 2cr8A7 LYS 19 HG3 -0.11 -0.04 -0.01 -0.04 1.46 1.25 2cr8A7 LYS 19 HD2 -0.15 0.04 -0.16 -0.04 1.69 1.38 2cr8A7 LYS 19 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 2cr8A7 LYS 19 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2cr8A7 LYS 19 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.83 2cr8A7 PHE 20 H 0.10 0.16 0.13 -0.55 8.34 8.17 2cr8A7 PHE 20 HA -0.36 0.14 0.29 -0.75 4.62 3.94 2cr8A7 PHE 20 HB2 -0.11 -0.02 0.04 -0.04 3.15 3.02 2cr8A7 PHE 20 HB3 -0.16 0.03 -0.10 -0.04 3.06 2.80 2cr8A7 PHE 20 HD2 -0.09 -0.01 -0.19 -0.04 7.28 6.94 2cr8A7 PHE 20 HE2 -0.02 0.06 -0.08 -0.04 7.38 7.30 2cr8A7 PHE 20 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 2cr8A7 ASN 21 H -0.51 0.36 0.19 -0.55 8.53 8.02 2cr8A7 ASN 21 HA 0.05 0.11 0.67 -0.75 4.76 4.83 2cr8A7 ASN 21 HB2 -1.41 0.14 -0.08 -0.04 2.88 1.48 2cr8A7 ASN 21 HB3 0.10 -0.14 0.08 -0.04 2.79 2.79 2cr8A7 ASN 21 HD21 -0.31 -0.09 -0.12 -0.04 7.03 6.47 2cr8A7 ASN 21 HD22 0.20 -0.06 0.00 -0.04 7.74 7.84 2cr8A7 SER 22 H 0.03 0.07 0.14 -0.55 8.46 8.16 2cr8A7 SER 22 HA 0.05 0.18 0.52 -0.75 4.49 4.48 2cr8A7 SER 22 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 2cr8A7 SER 22 HB3 0.02 -0.06 0.12 -0.04 3.93 3.98 2cr8A7 PRO 23 HA 0.40 0.10 0.40 -0.51 4.44 4.84 2cr8A7 PRO 23 HB2 0.09 -0.00 0.04 -0.04 2.28 2.37 2cr8A7 PRO 23 HB3 0.16 0.05 0.05 -0.04 2.02 2.24 2cr8A7 PRO 23 HG2 0.06 -0.05 0.07 -0.04 2.03 2.06 2cr8A7 PRO 23 HG3 0.07 0.25 0.22 -0.04 2.03 2.52 2cr8A7 PRO 23 HD2 0.06 -0.03 0.30 -0.04 3.68 3.97 2cr8A7 PRO 23 HD3 0.09 0.27 0.40 -0.04 3.65 4.37 2cr8A7 SER 24 H 0.09 -0.09 -0.52 -0.55 8.46 7.40 2cr8A7 SER 24 HA -0.01 0.16 0.62 -0.75 4.49 4.51 2cr8A7 SER 24 HB2 0.00 0.00 0.04 -0.04 3.95 3.95 2cr8A7 SER 24 HB3 -0.01 -0.08 0.04 -0.04 3.93 3.84 2cr8A7 LYS 25 H 0.06 -0.03 -0.10 -0.55 8.42 7.80 2cr8A7 LYS 25 HA -0.22 0.08 0.55 -0.75 4.32 3.98 2cr8A7 LYS 25 HB2 0.10 0.02 -0.01 -0.04 1.87 1.95 2cr8A7 LYS 25 HB3 -0.31 -0.01 0.02 -0.04 1.79 1.44 2cr8A7 LYS 25 HG2 -0.07 -0.08 -0.00 -0.04 1.46 1.26 2cr8A7 LYS 25 HG3 -0.11 -0.00 0.03 -0.04 1.46 1.34 2cr8A7 LYS 25 HD2 -0.24 0.02 0.00 -0.04 1.69 1.43 2cr8A7 LYS 25 HD3 -0.09 0.01 -0.03 -0.04 1.68 1.53 2cr8A7 LYS 25 HE2 -0.39 0.02 0.02 -0.04 2.99 2.61 2cr8A7 LYS 25 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2cr8A7 ARG 26 H -0.55 0.00 0.13 -0.55 8.46 7.49 2cr8A7 ARG 26 HA -0.63 0.29 0.84 -0.75 4.34 4.09 2cr8A7 ARG 26 HB2 -0.30 -0.03 0.04 -0.04 1.90 1.58 2cr8A7 ARG 26 HB3 -0.26 0.11 -0.01 -0.04 1.80 1.59 2cr8A7 ARG 26 HG2 -0.31 -0.04 0.15 -0.04 1.67 1.43 2cr8A7 ARG 26 HG3 -0.05 -0.03 -0.03 -0.04 1.67 1.52 2cr8A7 ARG 26 HD2 0.05 -0.00 0.01 -0.04 3.22 3.23 2cr8A7 ARG 26 HD3 -0.09 0.02 -0.01 -0.04 3.22 3.09 2cr8A7 TYR 27 H -0.77 0.02 0.09 -0.55 8.29 7.08 2cr8A7 TYR 27 HA -0.00 0.16 0.38 -0.75 4.56 4.34 2cr8A7 TYR 27 HB2 -0.20 0.04 -0.19 -0.04 3.06 2.67 2cr8A7 TYR 27 HB3 -0.13 0.01 -0.00 -0.04 2.98 2.81 2cr8A7 TYR 27 HD2 -0.21 0.02 -0.07 -0.04 7.15 6.86 2cr8A7 TYR 27 HE2 -0.16 0.04 0.01 -0.04 6.85 6.70 2cr8A7 CYS 28 H 0.39 0.40 -0.08 -0.55 8.50 8.66 2cr8A7 CYS 28 HA 0.39 0.14 0.28 -0.75 4.58 4.63 2cr8A7 CYS 28 HB2 0.34 0.27 0.16 -0.04 2.97 3.70 2cr8A7 CYS 28 HB3 0.17 -0.39 0.09 -0.04 2.97 2.80 2cr8A7 PHE 29 H 0.42 0.22 0.14 -0.55 8.34 8.57 2cr8A7 PHE 29 HA 0.11 0.16 0.57 -0.75 4.62 4.69 2cr8A7 PHE 29 HB2 0.09 0.04 0.20 -0.04 3.15 3.44 2cr8A7 PHE 29 HB3 0.07 0.03 0.14 -0.04 3.06 3.26 2cr8A7 PHE 29 HD2 0.04 -0.01 0.10 -0.04 7.28 7.37 2cr8A7 PHE 29 HE2 -0.02 0.04 0.05 -0.04 7.38 7.40 2cr8A7 PHE 29 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 2cr8A7 ARG 30 H -0.01 -0.17 -0.87 -0.55 8.46 6.85 2cr8A7 ARG 30 HA -0.11 0.27 0.84 -0.75 4.34 4.59 2cr8A7 ARG 30 HB2 -0.30 -0.10 -0.04 -0.04 1.90 1.42 2cr8A7 ARG 30 HB3 -0.17 0.05 -0.04 -0.04 1.80 1.60 2cr8A7 ARG 30 HG2 -1.13 0.08 -0.35 -0.04 1.67 0.23 2cr8A7 ARG 30 HG3 -0.56 0.03 -0.09 -0.04 1.67 1.01 2cr8A7 ARG 30 HD2 -0.17 0.04 0.10 -0.04 3.22 3.16 2cr8A7 ARG 30 HD3 -0.21 0.01 0.00 -0.04 3.22 2.98 2cr8A7 CYS 31 H 0.08 -0.12 -0.01 -0.55 8.50 7.90 2cr8A7 CYS 31 HA 0.11 0.30 0.76 -0.75 4.58 5.00 2cr8A7 CYS 31 HB2 0.06 0.10 0.13 -0.04 2.97 3.21 2cr8A7 CYS 31 HB3 0.02 0.05 -0.14 -0.04 2.97 2.87 2cr8A7 TRP 32 H 0.44 0.14 -0.04 -0.55 7.97 7.97 2cr8A7 TRP 32 HA 0.13 0.15 0.27 -0.75 4.62 4.42 2cr8A7 TRP 32 HB2 0.02 0.04 -0.25 -0.04 3.23 3.00 2cr8A7 TRP 32 HB3 0.01 -0.01 0.21 -0.04 3.23 3.40 2cr8A7 TRP 32 HD1 0.05 -0.07 -0.12 -0.04 7.22 7.04 2cr8A7 TRP 32 HE1 0.05 0.02 -0.06 -0.04 10.20 10.17 2cr8A7 TRP 32 HE3 -0.06 -0.01 0.02 -0.04 7.59 7.50 2cr8A7 TRP 32 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 2cr8A7 TRP 32 HZ3 -0.09 0.00 -0.00 -0.04 7.13 7.00 2cr8A7 TRP 32 HH2 -0.07 0.00 -0.01 -0.04 7.19 7.07 2cr8A7 ALA 33 H 0.22 -0.08 -0.31 -0.55 8.40 7.69 2cr8A7 ALA 33 HA 0.15 0.25 0.85 -0.75 4.34 4.83 2cr8A7 ALA 33 HB3 0.15 -0.01 0.14 -0.04 1.41 1.64 2cr8A7 LEU 34 H 0.12 0.30 0.02 -0.55 8.37 8.26 2cr8A7 LEU 34 HA 0.08 -0.13 0.26 -0.75 4.35 3.81 2cr8A7 LEU 34 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 2cr8A7 LEU 34 HB3 -0.00 0.11 0.02 -0.04 1.64 1.73 2cr8A7 LEU 34 HG 0.04 -0.05 0.03 -0.04 1.64 1.61 2cr8A7 LEU 34 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2cr8A7 LEU 34 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 2cr8A7 ARG 35 H -0.10 -0.05 0.00 -0.55 8.46 7.76 2cr8A7 ARG 35 HA -0.19 0.11 0.43 -0.75 4.34 3.94 2cr8A7 ARG 35 HB2 -0.19 -0.09 0.05 -0.04 1.90 1.62 2cr8A7 ARG 35 HB3 -0.19 0.08 0.04 -0.04 1.80 1.69 2cr8A7 ARG 35 HG2 -0.69 0.31 0.12 -0.04 1.67 1.37 2cr8A7 ARG 35 HG3 -0.46 -0.05 0.07 -0.04 1.67 1.19 2cr8A7 ARG 35 HD2 -0.82 0.05 0.06 -0.04 3.22 2.46 2cr8A7 ARG 35 HD3 -0.31 -0.00 0.08 -0.04 3.22 2.95 2cr8A7 LYS 36 H -0.07 0.12 0.17 -0.55 8.42 8.08 2cr8A7 LYS 36 HA -0.00 0.16 0.80 -0.75 4.32 4.52 2cr8A7 LYS 36 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 2cr8A7 LYS 36 HB3 0.02 0.01 0.06 -0.04 1.79 1.85 2cr8A7 LYS 36 HG2 0.00 -0.02 0.13 -0.04 1.46 1.54 2cr8A7 LYS 36 HG3 0.04 -0.00 0.06 -0.04 1.46 1.51 2cr8A7 LYS 36 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 2cr8A7 LYS 36 HD3 0.04 0.00 0.00 -0.04 1.68 1.69 2cr8A7 LYS 36 HE2 0.08 -0.02 -0.08 -0.04 2.99 2.93 2cr8A7 LYS 36 HE3 0.07 0.03 -0.10 -0.04 2.99 2.95 2cr8A7 ASP 37 H 0.01 0.26 0.20 -0.55 8.40 8.32 2cr8A7 ASP 37 HA 0.14 0.12 0.68 -0.75 4.63 4.81 2cr8A7 ASP 37 HB2 -0.17 0.03 -0.06 -0.04 2.71 2.46 2cr8A7 ASP 37 HB3 -0.48 -0.04 0.12 -0.04 2.70 2.26 2cr8A7 TRP 38 H -0.05 0.10 0.13 -0.55 7.97 7.60 2cr8A7 TRP 38 HA 0.05 0.20 0.77 -0.75 4.62 4.89 2cr8A7 TRP 38 HB2 0.03 -0.04 0.08 -0.04 3.23 3.25 2cr8A7 TRP 38 HB3 0.02 0.03 0.02 -0.04 3.23 3.25 2cr8A7 TRP 38 HD1 -0.01 -0.06 -0.26 -0.04 7.22 6.85 2cr8A7 TRP 38 HE1 -0.02 0.03 -0.10 -0.04 10.20 10.06 2cr8A7 TRP 38 HE3 0.00 -0.04 0.05 -0.04 7.59 7.57 2cr8A7 TRP 38 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.37 2cr8A7 TRP 38 HZ3 -0.01 0.05 0.03 -0.04 7.13 7.15 2cr8A7 TRP 38 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.15 2cr8A7 TYR 39 H 0.37 0.18 0.07 -0.55 8.29 8.36 2cr8A7 TYR 39 HA -0.09 0.15 0.79 -0.75 4.56 4.65 2cr8A7 TYR 39 HB2 -0.02 0.06 -0.19 -0.04 3.06 2.87 2cr8A7 TYR 39 HB3 0.03 -0.01 0.15 -0.04 2.98 3.10 2cr8A7 TYR 39 HD2 -0.05 0.04 0.01 -0.04 7.15 7.11 2cr8A7 TYR 39 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 2cr8A7 SER 40 H -0.12 0.33 0.10 -0.55 8.46 8.23 2cr8A7 SER 40 HA -0.12 0.10 0.47 -0.75 4.49 4.18 2cr8A7 SER 40 HB2 0.05 -0.07 0.13 -0.04 3.95 4.02 2cr8A7 SER 40 HB3 0.11 0.18 0.00 -0.04 3.93 4.18 2cr8A7 ASP 41 H -0.03 0.16 0.13 -0.55 8.40 8.12 2cr8A7 ASP 41 HA -0.03 0.06 0.32 -0.75 4.63 4.22 2cr8A7 ASP 41 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 2cr8A7 ASP 41 HB3 0.02 -0.00 0.05 -0.04 2.70 2.73 2cr8A7 CYS 42 H -0.16 -0.06 -0.43 -0.55 8.50 7.31 2cr8A7 CYS 42 HA -0.16 0.02 0.36 -0.75 4.58 4.05 2cr8A7 CYS 42 HB2 -0.13 -0.04 0.06 -0.04 2.97 2.82 2cr8A7 CYS 42 HB3 -0.10 0.09 -0.02 -0.04 2.97 2.90 2cr8A7 SER 43 H -0.06 0.06 0.21 -0.55 8.46 8.12 2cr8A7 SER 43 HA -0.02 0.19 0.72 -0.75 4.49 4.62 2cr8A7 SER 43 HB2 -0.03 -0.02 0.07 -0.04 3.95 3.94 2cr8A7 SER 43 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.91 2cr8A7 LYS 44 H -0.01 0.16 0.10 -0.55 8.42 8.11 2cr8A7 LYS 44 HA -0.01 0.11 0.60 -0.75 4.32 4.26 2cr8A7 LYS 44 HB2 -0.00 -0.00 0.22 -0.04 1.87 2.04 2cr8A7 LYS 44 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2cr8A7 LYS 44 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 2cr8A7 LYS 44 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2cr8A7 LYS 44 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 2cr8A7 LYS 44 HD3 0.00 0.01 0.04 -0.04 1.68 1.68 2cr8A7 LYS 44 HE2 0.00 0.00 -0.00 -0.04 2.99 2.96 2cr8A7 LYS 44 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2cr8A7 LEU 45 H -0.02 0.20 0.23 -0.55 8.37 8.24 2cr8A7 LEU 45 HA -0.01 0.21 0.90 -0.75 4.35 4.70 2cr8A7 LEU 45 HB2 -0.02 0.01 0.02 -0.04 1.64 1.61 2cr8A7 LEU 45 HB3 -0.02 -0.03 -0.19 -0.04 1.64 1.36 2cr8A7 LEU 45 HG -0.03 -0.09 0.10 -0.04 1.64 1.58 2cr8A7 LEU 45 HD13 -0.03 0.00 -0.29 -0.04 0.93 0.58 2cr8A7 LEU 45 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2cr8A7 THR 46 H -0.04 0.05 0.19 -0.55 8.28 7.93 2cr8A7 THR 46 HA -0.04 0.21 0.93 -0.75 4.39 4.74 2cr8A7 THR 46 HB -0.09 0.00 -0.05 -0.04 4.32 4.14 2cr8A7 THR 46 HG23 -0.10 0.00 -0.08 -0.04 1.22 0.99 2cr8A7 HIS 47 H -0.12 0.13 0.10 -0.55 8.41 7.97 2cr8A7 HIS 47 HA 0.00 0.00 0.39 -0.75 4.63 4.27 2cr8A7 HIS 47 HB2 0.00 0.10 -0.00 -0.04 3.26 3.33 2cr8A7 HIS 47 HB3 0.00 -0.00 0.11 -0.04 3.20 3.26 2cr8A7 HIS 47 HD2 0.00 0.01 0.09 -0.04 6.97 7.03 2cr8A7 HIS 47 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 2cr8A7 SER 48 H 0.04 0.07 0.25 -0.55 8.46 8.27 2cr8A7 SER 48 HA -0.01 0.06 0.48 -0.75 4.49 4.27 2cr8A7 SER 48 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2cr8A7 SER 48 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 2cr8A7 GLY 49 H 0.02 0.19 0.18 -0.55 8.43 8.28 2cr8A7 GLY 49 HA2 0.04 0.15 0.62 -0.51 4.01 4.30 2cr8A7 GLY 49 HA3 0.05 0.06 0.21 -0.51 4.01 3.83 2cr8A7 PRO 50 HA 0.02 0.05 0.49 -0.51 4.44 4.48 2cr8A7 PRO 50 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 2cr8A7 PRO 50 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2cr8A7 PRO 50 HG2 0.02 0.03 0.16 -0.04 2.03 2.20 2cr8A7 PRO 50 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2cr8A7 PRO 50 HD2 0.03 0.11 0.19 -0.04 3.68 3.98 2cr8A7 PRO 50 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 2cr8A7 SER 51 H 0.02 0.24 0.32 -0.55 8.46 8.49 2cr8A7 SER 51 HA 0.02 0.18 0.77 -0.75 4.49 4.71 2cr8A7 SER 51 HB2 0.02 0.05 -0.27 -0.04 3.95 3.71 2cr8A7 SER 51 HB3 0.02 -0.02 -0.10 -0.04 3.93 3.79 2cr8A7 SER 52 H 0.01 0.18 0.08 -0.55 8.46 8.18 2cr8A7 SER 52 HA 0.01 0.15 0.79 -0.75 4.49 4.69 2cr8A7 SER 52 HB2 0.01 0.02 0.06 -0.04 3.95 3.99 2cr8A7 SER 52 HB3 0.01 -0.01 0.21 -0.04 3.93 4.10 2cr8A7 GLY 53 H 0.02 0.34 0.03 -0.55 8.43 8.28 2cr8A7 GLY 53 HA2 0.03 0.06 0.15 -0.51 4.01 3.73 2cr8A7 GLY 53 HA3 0.03 0.19 0.45 -0.51 4.01 4.17