============================================================================= 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 1.402 -0.794 5.575 -99.200 -91.000 TRP6 12 1.020 2.566 -2.756 4.971 -99.200 -91.000 PHE 20 1.000 -5.313 -5.411 8.322 -99.200 -91.000 TYR 27 0.840 11.956 -2.012 3.804 -99.200 -91.000 PHE 29 1.000 8.563 -5.989 14.524 -99.200 -91.000 TRP 32 1.040 12.572 -8.013 8.782 -99.200 -91.000 TRP6 32 1.020 14.641 -6.941 8.418 -99.200 -91.000 TRP 38 1.040 0.401 -2.322 -9.580 -99.200 -91.000 TRP6 38 1.020 1.810 -2.490 -11.465 -99.200 -91.000 TYR 39 0.840 6.390 2.838 -8.369 -99.200 -91.000 HIS 47 0.900 7.684 1.648 -22.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr8A10 GLY 1 HA2 -0.00 -0.13 0.20 -0.51 4.01 3.57 2cr8A10 GLY 1 HA3 -0.00 -0.01 0.09 -0.51 4.01 3.58 2cr8A10 SER 2 H -0.01 -0.11 0.11 -0.55 8.46 7.91 2cr8A10 SER 2 HA -0.01 0.29 0.94 -0.75 4.49 4.96 2cr8A10 SER 2 HB2 -0.01 0.06 -0.05 -0.04 3.95 3.91 2cr8A10 SER 2 HB3 -0.01 -0.10 0.10 -0.04 3.93 3.88 2cr8A10 SER 3 H -0.01 -0.09 0.17 -0.55 8.46 7.99 2cr8A10 SER 3 HA -0.01 0.26 0.92 -0.75 4.49 4.91 2cr8A10 SER 3 HB2 -0.01 0.01 0.06 -0.04 3.95 3.98 2cr8A10 SER 3 HB3 -0.01 0.03 0.05 -0.04 3.93 3.96 2cr8A10 GLY 4 H -0.00 0.00 0.08 -0.55 8.43 7.96 2cr8A10 GLY 4 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2cr8A10 GLY 4 HA3 -0.00 0.26 0.77 -0.51 4.01 4.52 2cr8A10 SER 5 H -0.00 0.17 -0.44 -0.55 8.46 7.64 2cr8A10 SER 5 HA -0.00 0.18 0.79 -0.75 4.49 4.70 2cr8A10 SER 5 HB2 0.00 0.04 0.04 -0.04 3.95 3.99 2cr8A10 SER 5 HB3 0.00 0.04 -0.01 -0.04 3.93 3.92 2cr8A10 SER 6 H -0.00 0.17 0.15 -0.55 8.46 8.24 2cr8A10 SER 6 HA -0.00 0.12 0.80 -0.75 4.49 4.65 2cr8A10 SER 6 HB2 -0.00 0.00 0.14 -0.04 3.95 4.05 2cr8A10 SER 6 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 2cr8A10 GLY 7 H -0.01 0.24 0.19 -0.55 8.43 8.30 2cr8A10 GLY 7 HA2 -0.00 0.21 0.92 -0.51 4.01 4.62 2cr8A10 GLY 7 HA3 -0.01 0.02 0.27 -0.51 4.01 3.79 2cr8A10 SER 8 H -0.01 0.21 0.08 -0.55 8.46 8.19 2cr8A10 SER 8 HA -0.02 0.23 0.77 -0.75 4.49 4.71 2cr8A10 SER 8 HB2 -0.02 0.05 0.16 -0.04 3.95 4.10 2cr8A10 SER 8 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 2cr8A10 GLU 9 H -0.03 0.13 -0.57 -0.55 8.60 7.59 2cr8A10 GLU 9 HA -0.05 0.01 0.19 -0.75 4.29 3.68 2cr8A10 GLU 9 HB2 -0.07 0.23 -0.18 -0.04 2.09 2.03 2cr8A10 GLU 9 HB3 -0.11 -0.02 0.21 -0.04 1.99 2.03 2cr8A10 GLU 9 HG2 -0.06 0.02 -0.04 -0.04 2.34 2.23 2cr8A10 GLU 9 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 2cr8A10 ASP 10 H -0.02 -0.04 -0.24 -0.55 8.40 7.55 2cr8A10 ASP 10 HA -0.05 0.22 0.70 -0.75 4.63 4.74 2cr8A10 ASP 10 HB2 0.02 0.08 0.03 -0.04 2.71 2.80 2cr8A10 ASP 10 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.63 2cr8A10 GLU 11 H -0.11 0.31 0.05 -0.55 8.60 8.31 2cr8A10 GLU 11 HA 0.06 0.22 0.81 -0.75 4.29 4.63 2cr8A10 GLU 11 HB2 -0.11 -0.00 -0.14 -0.04 2.09 1.80 2cr8A10 GLU 11 HB3 -0.14 -0.01 -0.15 -0.04 1.99 1.64 2cr8A10 GLU 11 HG2 -0.05 -0.02 -0.47 -0.04 2.34 1.75 2cr8A10 GLU 11 HG3 -0.06 -0.10 -0.52 -0.04 2.34 1.61 2cr8A10 TRP 12 H -0.12 0.54 0.14 -0.55 7.97 7.99 2cr8A10 TRP 12 HA 0.15 0.11 0.79 -0.75 4.62 4.92 2cr8A10 TRP 12 HB2 0.05 0.07 -0.01 -0.04 3.23 3.30 2cr8A10 TRP 12 HB3 0.05 0.02 0.02 -0.04 3.23 3.27 2cr8A10 TRP 12 HD1 0.03 -0.11 -0.04 -0.04 7.22 7.06 2cr8A10 TRP 12 HE1 0.01 0.33 -0.14 -0.04 10.20 10.36 2cr8A10 TRP 12 HE3 0.00 0.37 -0.46 -0.04 7.59 7.46 2cr8A10 TRP 12 HZ2 -0.01 -0.13 -0.48 -0.04 7.44 6.79 2cr8A10 TRP 12 HZ3 -0.03 -0.18 -0.09 -0.04 7.13 6.80 2cr8A10 TRP 12 HH2 -0.03 -0.10 -0.02 -0.04 7.19 7.00 2cr8A10 GLN 13 H 0.33 0.15 0.12 -0.55 8.47 8.53 2cr8A10 GLN 13 HA -0.44 -0.03 0.16 -0.75 4.36 3.29 2cr8A10 GLN 13 HB2 -0.24 0.01 0.03 -0.04 2.15 1.92 2cr8A10 GLN 13 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 2cr8A10 GLN 13 HG2 -0.12 0.26 -0.14 -0.04 2.40 2.35 2cr8A10 GLN 13 HG3 -0.49 -0.22 -0.21 -0.04 2.39 1.43 2cr8A10 GLN 13 HE21 -0.50 0.28 0.04 -0.04 6.97 6.75 2cr8A10 GLN 13 HE22 -0.18 -0.03 0.03 -0.04 7.69 7.47 2cr8A10 CYS 14 H -0.26 -0.00 -0.30 -0.55 8.50 7.39 2cr8A10 CYS 14 HA 0.35 0.24 0.53 -0.75 4.58 4.94 2cr8A10 CYS 14 HB2 -0.14 0.55 0.14 -0.04 2.97 3.47 2cr8A10 CYS 14 HB3 -0.04 -0.36 0.01 -0.04 2.97 2.53 2cr8A10 THR 15 H 0.11 0.08 0.20 -0.55 8.28 8.12 2cr8A10 THR 15 HA 0.03 0.29 0.89 -0.75 4.39 4.85 2cr8A10 THR 15 HB 0.03 0.04 0.14 -0.04 4.32 4.49 2cr8A10 THR 15 HG23 0.06 0.03 -0.12 -0.04 1.22 1.14 2cr8A10 GLU 16 H 0.04 -0.20 0.16 -0.55 8.60 8.06 2cr8A10 GLU 16 HA 0.02 0.33 0.95 -0.75 4.29 4.83 2cr8A10 GLU 16 HB2 0.05 -0.10 0.10 -0.04 2.09 2.09 2cr8A10 GLU 16 HB3 0.03 0.10 0.06 -0.04 1.99 2.13 2cr8A10 GLU 16 HG2 0.04 -0.12 -0.22 -0.04 2.34 2.00 2cr8A10 GLU 16 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 2cr8A10 CYS 17 H 0.00 -0.14 0.09 -0.55 8.50 7.91 2cr8A10 CYS 17 HA -0.02 0.35 0.82 -0.75 4.58 4.97 2cr8A10 CYS 17 HB2 -0.02 0.10 0.11 -0.04 2.97 3.12 2cr8A10 CYS 17 HB3 0.00 0.05 -0.09 -0.04 2.97 2.89 2cr8A10 LYS 18 H -0.04 0.03 -0.39 -0.55 8.42 7.46 2cr8A10 LYS 18 HA -0.14 0.21 0.15 -0.75 4.32 3.78 2cr8A10 LYS 18 HB2 -0.09 0.10 -0.16 -0.04 1.87 1.67 2cr8A10 LYS 18 HB3 -0.14 0.02 0.11 -0.04 1.79 1.74 2cr8A10 LYS 18 HG2 -0.04 -0.08 -0.31 -0.04 1.46 0.98 2cr8A10 LYS 18 HG3 -0.04 0.03 -0.14 -0.04 1.46 1.28 2cr8A10 LYS 18 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 2cr8A10 LYS 18 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.57 2cr8A10 LYS 18 HE2 -0.01 0.15 0.08 -0.04 2.99 3.16 2cr8A10 LYS 18 HE3 -0.03 -0.26 -0.32 -0.04 2.99 2.35 2cr8A10 LYS 19 H -0.15 -0.18 -0.64 -0.55 8.42 6.90 2cr8A10 LYS 19 HA -0.24 0.20 0.95 -0.75 4.32 4.47 2cr8A10 LYS 19 HB2 -0.08 0.15 -0.01 -0.04 1.87 1.89 2cr8A10 LYS 19 HB3 -0.11 -0.12 0.03 -0.04 1.79 1.54 2cr8A10 LYS 19 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 2cr8A10 LYS 19 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 2cr8A10 LYS 19 HD2 -0.06 -0.05 -0.12 -0.04 1.69 1.42 2cr8A10 LYS 19 HD3 -0.05 0.05 -0.10 -0.04 1.68 1.54 2cr8A10 LYS 19 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2cr8A10 LYS 19 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2cr8A10 PHE 20 H -0.29 0.16 0.09 -0.55 8.34 7.75 2cr8A10 PHE 20 HA -0.36 0.26 0.12 -0.75 4.62 3.88 2cr8A10 PHE 20 HB2 -0.14 -0.02 -0.07 -0.04 3.15 2.88 2cr8A10 PHE 20 HB3 -0.20 -0.04 -0.23 -0.04 3.06 2.55 2cr8A10 PHE 20 HD2 -0.06 0.00 -0.21 -0.04 7.28 6.97 2cr8A10 PHE 20 HE2 -0.01 0.01 0.01 -0.04 7.38 7.36 2cr8A10 PHE 20 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 2cr8A10 ASN 21 H -0.74 0.35 0.13 -0.55 8.53 7.72 2cr8A10 ASN 21 HA -0.30 0.07 0.66 -0.75 4.76 4.44 2cr8A10 ASN 21 HB2 -2.42 0.13 -0.06 -0.04 2.88 0.48 2cr8A10 ASN 21 HB3 -0.30 -0.03 -0.06 -0.04 2.79 2.36 2cr8A10 ASN 21 HD21 -0.03 -0.15 0.02 -0.04 7.03 6.84 2cr8A10 ASN 21 HD22 -0.02 0.03 0.06 -0.04 7.74 7.77 2cr8A10 SER 22 H -0.09 0.09 0.09 -0.55 8.46 8.01 2cr8A10 SER 22 HA 0.00 0.09 0.34 -0.75 4.49 4.17 2cr8A10 SER 22 HB2 0.07 -0.03 0.14 -0.04 3.95 4.09 2cr8A10 SER 22 HB3 0.07 -0.08 0.08 -0.04 3.93 3.96 2cr8A10 PRO 23 HA 0.44 0.12 0.47 -0.51 4.44 4.95 2cr8A10 PRO 23 HB2 0.10 -0.00 0.13 -0.04 2.28 2.47 2cr8A10 PRO 23 HB3 0.14 0.23 0.24 -0.04 2.02 2.59 2cr8A10 PRO 23 HG2 0.06 -0.02 0.00 -0.04 2.03 2.04 2cr8A10 PRO 23 HG3 0.05 0.04 0.09 -0.04 2.03 2.18 2cr8A10 PRO 23 HD2 0.05 -0.01 0.19 -0.04 3.68 3.87 2cr8A10 PRO 23 HD3 0.04 0.14 0.09 -0.04 3.65 3.88 2cr8A10 SER 24 H 0.16 -0.17 -0.85 -0.55 8.46 7.05 2cr8A10 SER 24 HA 0.06 0.21 0.84 -0.75 4.49 4.85 2cr8A10 SER 24 HB2 0.05 -0.01 -0.03 -0.04 3.95 3.92 2cr8A10 SER 24 HB3 0.06 -0.13 0.08 -0.04 3.93 3.89 2cr8A10 LYS 25 H 0.14 -0.09 -0.00 -0.55 8.42 7.92 2cr8A10 LYS 25 HA 0.09 0.04 0.37 -0.75 4.32 4.07 2cr8A10 LYS 25 HB2 0.21 0.01 -0.03 -0.04 1.87 2.02 2cr8A10 LYS 25 HB3 0.16 -0.04 0.05 -0.04 1.79 1.91 2cr8A10 LYS 25 HG2 0.06 -0.06 0.06 -0.04 1.46 1.47 2cr8A10 LYS 25 HG3 0.04 0.01 0.04 -0.04 1.46 1.50 2cr8A10 LYS 25 HD2 0.05 -0.02 0.05 -0.04 1.69 1.72 2cr8A10 LYS 25 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2cr8A10 LYS 25 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2cr8A10 LYS 25 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2cr8A10 ARG 26 H 0.13 -0.04 0.15 -0.55 8.46 8.15 2cr8A10 ARG 26 HA -0.33 0.31 0.89 -0.75 4.34 4.46 2cr8A10 ARG 26 HB2 -0.19 -0.07 0.11 -0.04 1.90 1.71 2cr8A10 ARG 26 HB3 -0.44 -0.08 0.05 -0.04 1.80 1.28 2cr8A10 ARG 26 HG2 -0.24 -0.01 -0.02 -0.04 1.67 1.37 2cr8A10 ARG 26 HG3 -0.29 0.16 -0.11 -0.04 1.67 1.38 2cr8A10 ARG 26 HD2 -0.08 0.19 -0.07 -0.04 3.22 3.22 2cr8A10 ARG 26 HD3 -0.02 -0.24 -0.12 -0.04 3.22 2.80 2cr8A10 TYR 27 H 0.27 -0.02 0.11 -0.55 8.29 8.10 2cr8A10 TYR 27 HA 0.00 0.15 0.42 -0.75 4.56 4.38 2cr8A10 TYR 27 HB2 -0.25 -0.02 0.10 -0.04 3.06 2.85 2cr8A10 TYR 27 HB3 -0.33 0.06 -0.12 -0.04 2.98 2.54 2cr8A10 TYR 27 HD2 -0.11 -0.03 -0.03 -0.04 7.15 6.94 2cr8A10 TYR 27 HE2 -0.06 0.04 -0.02 -0.04 6.85 6.77 2cr8A10 CYS 28 H 0.25 0.61 0.23 -0.55 8.50 9.04 2cr8A10 CYS 28 HA 0.20 0.11 0.31 -0.75 4.58 4.45 2cr8A10 CYS 28 HB2 0.29 0.23 0.17 -0.04 2.97 3.62 2cr8A10 CYS 28 HB3 0.16 -0.36 0.14 -0.04 2.97 2.87 2cr8A10 PHE 29 H 0.18 0.21 0.15 -0.55 8.34 8.32 2cr8A10 PHE 29 HA 0.01 0.17 0.59 -0.75 4.62 4.64 2cr8A10 PHE 29 HB2 -0.00 0.04 0.13 -0.04 3.15 3.28 2cr8A10 PHE 29 HB3 0.00 -0.00 0.15 -0.04 3.06 3.16 2cr8A10 PHE 29 HD2 0.03 0.00 0.06 -0.04 7.28 7.33 2cr8A10 PHE 29 HE2 0.07 0.01 0.04 -0.04 7.38 7.46 2cr8A10 PHE 29 HZ 0.06 0.01 0.03 -0.04 7.32 7.39 2cr8A10 ARG 30 H 0.09 -0.16 -0.82 -0.55 8.46 7.02 2cr8A10 ARG 30 HA -0.08 0.28 0.88 -0.75 4.34 4.66 2cr8A10 ARG 30 HB2 0.02 -0.11 -0.02 -0.04 1.90 1.75 2cr8A10 ARG 30 HB3 0.01 0.05 -0.07 -0.04 1.80 1.74 2cr8A10 ARG 30 HG2 0.01 0.11 0.04 -0.04 1.67 1.79 2cr8A10 ARG 30 HG3 0.06 -0.02 -0.19 -0.04 1.67 1.48 2cr8A10 ARG 30 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2cr8A10 ARG 30 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 2cr8A10 CYS 31 H 0.11 -0.09 0.00 -0.55 8.50 7.97 2cr8A10 CYS 31 HA 0.09 0.32 0.81 -0.75 4.58 5.05 2cr8A10 CYS 31 HB2 0.07 0.09 0.11 -0.04 2.97 3.20 2cr8A10 CYS 31 HB3 0.05 0.06 -0.12 -0.04 2.97 2.91 2cr8A10 TRP 32 H 0.37 0.12 -0.11 -0.55 7.97 7.80 2cr8A10 TRP 32 HA 0.13 0.19 0.27 -0.75 4.62 4.46 2cr8A10 TRP 32 HB2 0.02 0.02 -0.26 -0.04 3.23 2.96 2cr8A10 TRP 32 HB3 0.07 -0.01 0.18 -0.04 3.23 3.43 2cr8A10 TRP 32 HD1 -0.07 -0.06 -0.13 -0.04 7.22 6.93 2cr8A10 TRP 32 HE1 -0.07 0.01 -0.05 -0.04 10.20 10.06 2cr8A10 TRP 32 HE3 0.02 -0.01 0.00 -0.04 7.59 7.57 2cr8A10 TRP 32 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.39 2cr8A10 TRP 32 HZ3 -0.05 -0.01 -0.01 -0.04 7.13 7.02 2cr8A10 TRP 32 HH2 -0.03 -0.00 -0.01 -0.04 7.19 7.10 2cr8A10 ALA 33 H 0.18 -0.08 -0.26 -0.55 8.40 7.70 2cr8A10 ALA 33 HA 0.13 0.23 0.97 -0.75 4.34 4.91 2cr8A10 ALA 33 HB3 0.10 0.01 0.03 -0.04 1.41 1.52 2cr8A10 LEU 34 H 0.00 0.19 0.13 -0.55 8.37 8.15 2cr8A10 LEU 34 HA -0.45 -0.01 0.33 -0.75 4.35 3.47 2cr8A10 LEU 34 HB2 -0.13 0.02 0.10 -0.04 1.64 1.59 2cr8A10 LEU 34 HB3 -0.16 0.01 -0.01 -0.04 1.64 1.43 2cr8A10 LEU 34 HG -0.23 0.02 -0.06 -0.04 1.64 1.33 2cr8A10 LEU 34 HD13 -0.39 -0.01 -0.28 -0.04 0.93 0.21 2cr8A10 LEU 34 HD23 -0.97 -0.01 -0.05 -0.04 0.89 -0.18 2cr8A10 ARG 35 H -0.44 0.12 0.04 -0.55 8.46 7.63 2cr8A10 ARG 35 HA -0.38 -0.01 0.39 -0.75 4.34 3.59 2cr8A10 ARG 35 HB2 -1.31 0.19 0.22 -0.04 1.90 0.96 2cr8A10 ARG 35 HB3 -0.61 -0.10 0.20 -0.04 1.80 1.25 2cr8A10 ARG 35 HG2 -0.75 0.00 -0.03 -0.04 1.67 0.85 2cr8A10 ARG 35 HG3 -0.49 0.01 -0.37 -0.04 1.67 0.77 2cr8A10 ARG 35 HD2 -1.41 -0.03 -0.05 -0.04 3.22 1.69 2cr8A10 ARG 35 HD3 -2.71 0.04 -0.04 -0.04 3.22 0.47 2cr8A10 LYS 36 H -0.13 0.14 0.33 -0.55 8.42 8.21 2cr8A10 LYS 36 HA -0.18 0.03 0.51 -0.75 4.32 3.92 2cr8A10 LYS 36 HB2 -0.10 0.06 0.14 -0.04 1.87 1.93 2cr8A10 LYS 36 HB3 -0.08 -0.04 0.14 -0.04 1.79 1.77 2cr8A10 LYS 36 HG2 -0.14 -0.02 -0.03 -0.04 1.46 1.24 2cr8A10 LYS 36 HG3 -0.24 -0.01 -0.11 -0.04 1.46 1.06 2cr8A10 LYS 36 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.53 2cr8A10 LYS 36 HD3 -0.17 -0.01 -0.02 -0.04 1.68 1.44 2cr8A10 LYS 36 HE2 -0.23 -0.03 -0.01 -0.04 2.99 2.68 2cr8A10 LYS 36 HE3 -0.17 0.03 -0.06 -0.04 2.99 2.75 2cr8A10 ASP 37 H -0.17 0.22 0.15 -0.55 8.40 8.05 2cr8A10 ASP 37 HA -0.05 0.00 0.49 -0.75 4.63 4.32 2cr8A10 ASP 37 HB2 -0.04 0.09 0.02 -0.04 2.71 2.74 2cr8A10 ASP 37 HB3 -0.12 0.02 -0.27 -0.04 2.70 2.29 2cr8A10 TRP 38 H 0.19 0.11 0.11 -0.55 7.97 7.83 2cr8A10 TRP 38 HA -0.01 0.00 0.46 -0.75 4.62 4.31 2cr8A10 TRP 38 HB2 -0.02 -0.01 0.13 -0.04 3.23 3.29 2cr8A10 TRP 38 HB3 -0.08 0.07 0.02 -0.04 3.23 3.20 2cr8A10 TRP 38 HD1 -0.01 0.00 0.06 -0.04 7.22 7.23 2cr8A10 TRP 38 HE1 -0.01 0.01 0.00 -0.04 10.20 10.17 2cr8A10 TRP 38 HE3 -0.18 0.04 0.07 -0.04 7.59 7.48 2cr8A10 TRP 38 HZ2 -0.02 0.00 0.01 -0.04 7.44 7.39 2cr8A10 TRP 38 HZ3 -0.10 0.01 0.03 -0.04 7.13 7.02 2cr8A10 TRP 38 HH2 -0.03 -0.00 0.02 -0.04 7.19 7.13 2cr8A10 TYR 39 H -0.15 0.10 0.24 -0.55 8.29 7.93 2cr8A10 TYR 39 HA 0.06 0.22 0.90 -0.75 4.56 4.99 2cr8A10 TYR 39 HB2 0.01 -0.01 0.03 -0.04 3.06 3.04 2cr8A10 TYR 39 HB3 -0.02 0.11 -0.03 -0.04 2.98 3.00 2cr8A10 TYR 39 HD2 -0.03 0.14 -0.11 -0.04 7.15 7.10 2cr8A10 TYR 39 HE2 -0.08 -0.02 -0.03 -0.04 6.85 6.69 2cr8A10 SER 40 H 0.16 0.17 0.10 -0.55 8.46 8.34 2cr8A10 SER 40 HA 0.01 0.10 0.72 -0.75 4.49 4.57 2cr8A10 SER 40 HB2 0.05 0.00 0.07 -0.04 3.95 4.03 2cr8A10 SER 40 HB3 0.06 -0.01 0.15 -0.04 3.93 4.09 2cr8A10 ASP 41 H -0.02 0.19 0.18 -0.55 8.40 8.20 2cr8A10 ASP 41 HA 0.13 0.06 0.42 -0.75 4.63 4.48 2cr8A10 ASP 41 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 2cr8A10 ASP 41 HB3 0.03 -0.02 -0.00 -0.04 2.70 2.67 2cr8A10 CYS 42 H 0.07 0.14 0.10 -0.55 8.50 8.27 2cr8A10 CYS 42 HA 0.03 0.18 0.51 -0.75 4.58 4.54 2cr8A10 CYS 42 HB2 0.02 -0.00 0.19 -0.04 2.97 3.15 2cr8A10 CYS 42 HB3 0.04 0.05 0.11 -0.04 2.97 3.13 2cr8A10 SER 43 H 0.03 0.38 -0.93 -0.55 8.46 7.39 2cr8A10 SER 43 HA 0.02 0.13 0.87 -0.75 4.49 4.76 2cr8A10 SER 43 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.90 2cr8A10 SER 43 HB3 0.03 0.14 -0.09 -0.04 3.93 3.97 2cr8A10 LYS 44 H 0.02 0.20 -0.01 -0.55 8.42 8.08 2cr8A10 LYS 44 HA 0.01 0.06 0.29 -0.75 4.32 3.93 2cr8A10 LYS 44 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 2cr8A10 LYS 44 HB3 0.01 -0.07 0.12 -0.04 1.79 1.81 2cr8A10 LYS 44 HG2 0.01 0.02 -0.25 -0.04 1.46 1.20 2cr8A10 LYS 44 HG3 0.01 0.00 0.00 -0.04 1.46 1.43 2cr8A10 LYS 44 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2cr8A10 LYS 44 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 2cr8A10 LYS 44 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 2cr8A10 LYS 44 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2cr8A10 LEU 45 H 0.02 0.03 -0.18 -0.55 8.37 7.69 2cr8A10 LEU 45 HA 0.01 0.06 0.59 -0.75 4.35 4.26 2cr8A10 LEU 45 HB2 0.02 -0.05 0.10 -0.04 1.64 1.66 2cr8A10 LEU 45 HB3 0.02 0.09 -0.04 -0.04 1.64 1.67 2cr8A10 LEU 45 HG 0.01 0.03 -0.01 -0.04 1.64 1.63 2cr8A10 LEU 45 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.84 2cr8A10 LEU 45 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2cr8A10 THR 46 H 0.01 0.14 0.21 -0.55 8.28 8.09 2cr8A10 THR 46 HA 0.03 0.06 0.38 -0.75 4.39 4.12 2cr8A10 THR 46 HB 0.00 0.07 0.11 -0.04 4.32 4.46 2cr8A10 THR 46 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 2cr8A10 HIS 47 H 0.11 0.14 0.14 -0.55 8.41 8.26 2cr8A10 HIS 47 HA -0.00 0.16 0.86 -0.75 4.63 4.90 2cr8A10 HIS 47 HB2 0.00 0.06 -0.00 -0.04 3.26 3.28 2cr8A10 HIS 47 HB3 0.01 -0.03 0.16 -0.04 3.20 3.29 2cr8A10 HIS 47 HD2 0.01 -0.00 -0.05 -0.04 6.97 6.88 2cr8A10 HIS 47 HE1 0.01 0.04 -0.12 -0.04 7.75 7.64 2cr8A10 SER 48 H -0.21 0.22 0.06 -0.55 8.46 7.99 2cr8A10 SER 48 HA -0.00 0.09 0.71 -0.75 4.49 4.53 2cr8A10 SER 48 HB2 -0.10 0.01 0.19 -0.04 3.95 4.01 2cr8A10 SER 48 HB3 -0.05 0.01 0.04 -0.04 3.93 3.89 2cr8A10 GLY 49 H 0.11 0.20 0.00 -0.55 8.43 8.20 2cr8A10 GLY 49 HA2 0.02 0.11 0.47 -0.51 4.01 4.11 2cr8A10 GLY 49 HA3 0.17 0.01 0.29 -0.51 4.01 3.97 2cr8A10 PRO 50 HA 0.06 0.03 0.47 -0.51 4.44 4.50 2cr8A10 PRO 50 HB2 0.03 0.05 -0.10 -0.04 2.28 2.22 2cr8A10 PRO 50 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2cr8A10 PRO 50 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 2cr8A10 PRO 50 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2cr8A10 PRO 50 HD2 0.02 0.15 0.12 -0.04 3.68 3.93 2cr8A10 PRO 50 HD3 0.02 0.06 0.07 -0.04 3.65 3.76 2cr8A10 SER 51 H 0.05 0.12 0.14 -0.55 8.46 8.23 2cr8A10 SER 51 HA 0.04 0.12 0.57 -0.75 4.49 4.47 2cr8A10 SER 51 HB2 0.04 0.03 0.13 -0.04 3.95 4.11 2cr8A10 SER 51 HB3 0.04 -0.02 0.25 -0.04 3.93 4.15 2cr8A10 SER 52 H 0.03 0.43 0.10 -0.55 8.46 8.47 2cr8A10 SER 52 HA 0.02 0.05 0.54 -0.75 4.49 4.34 2cr8A10 SER 52 HB2 0.02 -0.04 -0.25 -0.04 3.95 3.65 2cr8A10 SER 52 HB3 0.02 -0.01 -0.09 -0.04 3.93 3.80 2cr8A10 GLY 53 H 0.01 0.20 0.02 -0.55 8.43 8.12 2cr8A10 GLY 53 HA2 0.01 0.05 0.17 -0.51 4.01 3.72 2cr8A10 GLY 53 HA3 0.01 0.29 0.78 -0.51 4.01 4.58