============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 10 1.040 -9.849 -7.575 11.092 -99.200 -91.000 TRP6 10 1.020 -11.992 -8.560 11.126 -99.200 -91.000 TYR 30 0.840 -0.967 0.087 11.181 -99.200 -91.000 PHE 35 1.000 -0.533 5.449 8.043 -99.200 -91.000 HIS 39 0.900 2.100 3.731 10.852 -99.200 -91.000 PHE 42 1.000 8.762 4.880 14.339 -99.200 -91.000 HIS 47 0.900 7.139 2.650 8.889 -99.200 -91.000 TYR 52 0.840 -5.664 -4.908 1.787 -99.200 -91.000 HIS 53 0.900 -8.284 -2.726 -3.653 -99.200 -91.000 HIS 61 0.900 -24.325 1.221 3.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8vA12 GLY 1 HA2 0.00 -0.06 0.19 -0.51 4.01 3.64 2d8vA12 GLY 1 HA3 0.00 -0.03 0.11 -0.51 4.01 3.58 2d8vA12 SER 2 H 0.01 0.20 0.05 -0.55 8.46 8.17 2d8vA12 SER 2 HA 0.01 0.09 0.76 -0.75 4.49 4.59 2d8vA12 SER 2 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 2d8vA12 SER 2 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.81 2d8vA12 SER 3 H 0.01 0.11 0.09 -0.55 8.46 8.12 2d8vA12 SER 3 HA 0.01 0.18 0.77 -0.75 4.49 4.70 2d8vA12 SER 3 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 2d8vA12 SER 3 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 2d8vA12 GLY 4 H 0.01 -0.02 -0.03 -0.55 8.43 7.84 2d8vA12 GLY 4 HA2 0.01 -0.01 0.28 -0.51 4.01 3.77 2d8vA12 GLY 4 HA3 0.01 0.21 0.58 -0.51 4.01 4.29 2d8vA12 SER 5 H 0.01 0.11 0.11 -0.55 8.46 8.14 2d8vA12 SER 5 HA 0.00 0.11 0.58 -0.75 4.49 4.43 2d8vA12 SER 5 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 2d8vA12 SER 5 HB3 0.01 -0.05 0.20 -0.04 3.93 4.05 2d8vA12 SER 6 H 0.00 0.15 0.14 -0.55 8.46 8.20 2d8vA12 SER 6 HA -0.01 0.19 0.56 -0.75 4.49 4.47 2d8vA12 SER 6 HB2 -0.01 -0.04 -0.10 -0.04 3.95 3.76 2d8vA12 SER 6 HB3 -0.02 0.02 0.08 -0.04 3.93 3.97 2d8vA12 GLY 7 H -0.04 0.17 0.12 -0.55 8.43 8.13 2d8vA12 GLY 7 HA2 -0.04 0.08 0.79 -0.51 4.01 4.33 2d8vA12 GLY 7 HA3 -0.07 0.11 0.33 -0.51 4.01 3.87 2d8vA12 LEU 8 H -0.01 0.10 0.20 -0.55 8.37 8.11 2d8vA12 LEU 8 HA -0.08 0.14 0.56 -0.75 4.35 4.22 2d8vA12 LEU 8 HB2 0.23 0.08 0.03 -0.04 1.64 1.94 2d8vA12 LEU 8 HB3 0.25 -0.06 0.06 -0.04 1.64 1.85 2d8vA12 LEU 8 HG 0.09 0.01 0.03 -0.04 1.64 1.72 2d8vA12 LEU 8 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 2d8vA12 LEU 8 HD23 0.24 0.00 -0.04 -0.04 0.89 1.06 2d8vA12 PRO 9 HA -0.11 0.11 0.41 -0.51 4.44 4.34 2d8vA12 PRO 9 HB2 -0.37 0.01 0.01 -0.04 2.28 1.89 2d8vA12 PRO 9 HB3 -0.26 0.03 0.12 -0.04 2.02 1.87 2d8vA12 PRO 9 HG2 -1.76 0.02 0.02 -0.04 2.03 0.28 2d8vA12 PRO 9 HG3 -0.70 0.06 0.07 -0.04 2.03 1.42 2d8vA12 PRO 9 HD2 -0.69 0.07 0.21 -0.04 3.68 3.22 2d8vA12 PRO 9 HD3 -0.34 0.19 0.21 -0.04 3.65 3.68 2d8vA12 TRP 10 H -0.41 0.08 -0.37 -0.55 7.97 6.72 2d8vA12 TRP 10 HA 0.02 0.04 0.77 -0.75 4.62 4.70 2d8vA12 TRP 10 HB2 -0.00 -0.38 -0.47 -0.04 3.23 2.34 2d8vA12 TRP 10 HB3 0.01 0.17 -0.45 -0.04 3.23 2.92 2d8vA12 TRP 10 HD1 -0.03 -0.02 -0.22 -0.04 7.22 6.91 2d8vA12 TRP 10 HE1 -0.02 -0.00 -0.01 -0.04 10.20 10.13 2d8vA12 TRP 10 HE3 0.01 0.04 -0.11 -0.04 7.59 7.49 2d8vA12 TRP 10 HZ2 -0.00 -0.02 0.01 -0.04 7.44 7.38 2d8vA12 TRP 10 HZ3 0.01 -0.03 0.01 -0.04 7.13 7.08 2d8vA12 TRP 10 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 2d8vA12 CYS 11 H 0.22 -0.09 -0.17 -0.55 8.50 7.91 2d8vA12 CYS 11 HA -0.01 0.39 0.27 -0.75 4.58 4.47 2d8vA12 CYS 11 HB2 0.08 0.17 -0.08 -0.04 2.97 3.10 2d8vA12 CYS 11 HB3 0.03 -0.33 0.20 -0.04 2.97 2.83 2d8vA12 CYS 12 H -0.32 0.74 0.41 -0.55 8.50 8.80 2d8vA12 CYS 12 HA -0.04 0.14 0.42 -0.75 4.58 4.35 2d8vA12 CYS 12 HB2 -0.27 0.04 0.18 -0.04 2.97 2.89 2d8vA12 CYS 12 HB3 -0.58 -0.08 0.03 -0.04 2.97 2.29 2d8vA12 ILE 13 H -0.07 -0.27 -0.79 -0.55 8.25 6.57 2d8vA12 ILE 13 HA 0.01 0.31 0.81 -0.75 4.18 4.56 2d8vA12 ILE 13 HB 0.09 -0.27 0.13 -0.04 1.89 1.80 2d8vA12 ILE 13 HG12 0.12 -0.05 -0.20 -0.04 1.49 1.31 2d8vA12 ILE 13 HG13 0.40 -0.11 -0.04 -0.04 1.21 1.41 2d8vA12 ILE 13 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 2d8vA12 ILE 13 HD13 0.22 0.06 -0.05 -0.04 0.88 1.06 2d8vA12 CYS 14 H -0.00 -0.18 0.07 -0.55 8.50 7.84 2d8vA12 CYS 14 HA -0.07 0.30 0.73 -0.75 4.58 4.79 2d8vA12 CYS 14 HB2 -0.06 0.10 0.01 -0.04 2.97 2.97 2d8vA12 CYS 14 HB3 -0.02 0.06 0.05 -0.04 2.97 3.02 2d8vA12 ASN 15 H -0.07 -0.11 0.03 -0.55 8.53 7.84 2d8vA12 ASN 15 HA -0.11 0.01 0.04 -0.75 4.76 3.94 2d8vA12 ASN 15 HB2 -0.76 0.17 0.18 -0.04 2.88 2.43 2d8vA12 ASN 15 HB3 -1.30 -0.06 0.04 -0.04 2.79 1.42 2d8vA12 ASN 15 HD21 -0.10 0.08 -0.33 -0.04 7.03 6.64 2d8vA12 ASN 15 HD22 -0.22 0.12 -0.34 -0.04 7.74 7.26 2d8vA12 GLU 16 H -0.05 -0.20 -0.12 -0.55 8.60 7.69 2d8vA12 GLU 16 HA -0.15 0.32 0.83 -0.75 4.29 4.53 2d8vA12 GLU 16 HB2 -0.02 0.07 -0.00 -0.04 2.09 2.10 2d8vA12 GLU 16 HB3 -0.08 0.08 -0.09 -0.04 1.99 1.85 2d8vA12 GLU 16 HG2 0.02 -0.29 0.12 -0.04 2.34 2.15 2d8vA12 GLU 16 HG3 0.05 0.13 -0.05 -0.04 2.34 2.43 2d8vA12 ASP 17 H 0.10 -0.10 0.04 -0.55 8.40 7.89 2d8vA12 ASP 17 HA 0.21 0.20 0.51 -0.75 4.63 4.80 2d8vA12 ASP 17 HB2 0.10 0.16 0.01 -0.04 2.71 2.93 2d8vA12 ASP 17 HB3 0.10 0.10 -0.33 -0.04 2.70 2.52 2d8vA12 ALA 18 H 0.19 0.32 0.13 -0.55 8.40 8.49 2d8vA12 ALA 18 HA 0.10 -0.03 0.50 -0.75 4.34 4.15 2d8vA12 ALA 18 HB3 0.12 -0.02 -0.26 -0.04 1.41 1.20 2d8vA12 THR 19 H 0.07 0.20 0.46 -0.55 8.28 8.46 2d8vA12 THR 19 HA 0.07 0.47 0.96 -0.75 4.39 5.13 2d8vA12 THR 19 HB 0.05 0.01 0.00 -0.04 4.32 4.34 2d8vA12 THR 19 HG23 0.04 -0.04 -0.01 -0.04 1.22 1.16 2d8vA12 LEU 20 H 0.04 0.32 0.15 -0.55 8.37 8.33 2d8vA12 LEU 20 HA -0.04 0.35 0.85 -0.75 4.35 4.76 2d8vA12 LEU 20 HB2 -0.32 -0.15 -0.11 -0.04 1.64 1.02 2d8vA12 LEU 20 HB3 -0.35 -0.01 -0.01 -0.04 1.64 1.23 2d8vA12 LEU 20 HG -0.07 -0.21 -0.89 -0.04 1.64 0.44 2d8vA12 LEU 20 HD13 -0.29 -0.03 -0.22 -0.04 0.93 0.35 2d8vA12 LEU 20 HD23 -0.08 0.05 -0.08 -0.04 0.89 0.74 2d8vA12 ARG 21 H -0.08 0.40 0.27 -0.55 8.46 8.50 2d8vA12 ARG 21 HA -0.11 0.23 0.83 -0.75 4.34 4.53 2d8vA12 ARG 21 HB2 -0.30 0.07 -0.15 -0.04 1.90 1.47 2d8vA12 ARG 21 HB3 -0.06 0.00 0.02 -0.04 1.80 1.73 2d8vA12 ARG 21 HG2 -0.07 -0.07 -0.57 -0.04 1.67 0.92 2d8vA12 ARG 21 HG3 -0.16 0.12 -0.29 -0.04 1.67 1.31 2d8vA12 ARG 21 HD2 -0.06 -0.01 -0.13 -0.04 3.22 2.98 2d8vA12 ARG 21 HD3 -0.12 0.05 -0.11 -0.04 3.22 2.99 2d8vA12 CYS 22 H 0.03 0.83 0.09 -0.55 8.50 8.90 2d8vA12 CYS 22 HA 0.02 0.11 0.46 -0.75 4.58 4.42 2d8vA12 CYS 22 HB2 0.04 0.04 0.02 -0.04 2.97 3.03 2d8vA12 CYS 22 HB3 0.22 0.00 0.09 -0.04 2.97 3.24 2d8vA12 ALA 23 H 0.03 0.44 0.11 -0.55 8.40 8.43 2d8vA12 ALA 23 HA -0.01 0.09 0.61 -0.75 4.34 4.28 2d8vA12 ALA 23 HB3 -0.00 0.12 0.17 -0.04 1.41 1.65 2d8vA12 GLY 24 H -0.03 0.04 0.01 -0.55 8.43 7.91 2d8vA12 GLY 24 HA2 -0.15 0.20 0.48 -0.51 4.01 4.04 2d8vA12 GLY 24 HA3 -0.54 0.04 0.25 -0.51 4.01 3.25 2d8vA12 CYS 25 H 0.06 -0.01 -0.63 -0.55 8.50 7.37 2d8vA12 CYS 25 HA 0.11 0.26 0.69 -0.75 4.58 4.89 2d8vA12 CYS 25 HB2 0.29 -0.09 -0.01 -0.04 2.97 3.12 2d8vA12 CYS 25 HB3 0.25 0.05 0.13 -0.04 2.97 3.37 2d8vA12 ASP 26 H 0.01 0.25 -0.65 -0.55 8.40 7.45 2d8vA12 ASP 26 HA -0.00 0.08 0.25 -0.75 4.63 4.20 2d8vA12 ASP 26 HB2 0.02 -0.03 -0.28 -0.04 2.71 2.38 2d8vA12 ASP 26 HB3 0.01 0.17 0.24 -0.04 2.70 3.08 2d8vA12 GLY 27 H -0.00 0.07 0.04 -0.55 8.43 7.99 2d8vA12 GLY 27 HA2 -0.05 0.03 0.08 -0.51 4.01 3.56 2d8vA12 GLY 27 HA3 -0.06 0.03 0.33 -0.51 4.01 3.79 2d8vA12 ASP 28 H 0.04 0.06 -0.45 -0.55 8.40 7.50 2d8vA12 ASP 28 HA -0.09 0.11 0.46 -0.75 4.63 4.36 2d8vA12 ASP 28 HB2 0.24 -0.16 0.05 -0.04 2.71 2.80 2d8vA12 ASP 28 HB3 -0.10 -0.09 -0.09 -0.04 2.70 2.38 2d8vA12 LEU 29 H -0.18 0.24 0.22 -0.55 8.37 8.10 2d8vA12 LEU 29 HA -0.14 0.26 0.83 -0.75 4.35 4.54 2d8vA12 LEU 29 HB2 -0.11 0.08 -0.02 -0.04 1.64 1.55 2d8vA12 LEU 29 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.40 2d8vA12 LEU 29 HG -0.29 0.03 0.11 -0.04 1.64 1.45 2d8vA12 LEU 29 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.51 2d8vA12 LEU 29 HD23 -1.01 0.02 -0.12 -0.04 0.89 -0.26 2d8vA12 TYR 30 H 0.02 0.75 0.37 -0.55 8.29 8.87 2d8vA12 TYR 30 HA 0.03 -0.04 1.00 -0.75 4.56 4.79 2d8vA12 TYR 30 HB2 -0.23 0.10 0.02 -0.04 3.06 2.91 2d8vA12 TYR 30 HB3 0.05 -0.12 0.14 -0.04 2.98 3.02 2d8vA12 TYR 30 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.02 2d8vA12 TYR 30 HE2 0.13 0.03 -0.10 -0.04 6.85 6.88 2d8vA12 CYS 31 H 0.26 0.01 0.20 -0.55 8.50 8.43 2d8vA12 CYS 31 HA 0.08 0.19 1.07 -0.75 4.58 5.17 2d8vA12 CYS 31 HB2 0.09 0.01 0.32 -0.04 2.97 3.34 2d8vA12 CYS 31 HB3 0.09 0.11 0.16 -0.04 2.97 3.29 2d8vA12 ALA 32 H 0.08 0.25 0.21 -0.55 8.40 8.40 2d8vA12 ALA 32 HA 0.12 0.21 0.60 -0.75 4.34 4.51 2d8vA12 ALA 32 HB3 0.06 0.06 0.11 -0.04 1.41 1.60 2d8vA12 ARG 33 H 0.11 -0.11 -0.22 -0.55 8.46 7.69 2d8vA12 ARG 33 HA 0.07 0.36 0.82 -0.75 4.34 4.84 2d8vA12 ARG 33 HB2 0.06 0.12 0.02 -0.04 1.90 2.05 2d8vA12 ARG 33 HB3 0.07 -0.21 0.19 -0.04 1.80 1.81 2d8vA12 ARG 33 HG2 0.04 0.08 -0.10 -0.04 1.67 1.65 2d8vA12 ARG 33 HG3 0.04 0.08 -0.02 -0.04 1.67 1.73 2d8vA12 ARG 33 HD2 0.06 -0.17 0.02 -0.04 3.22 3.09 2d8vA12 ARG 33 HD3 0.06 0.01 -0.42 -0.04 3.22 2.82 2d8vA12 CYS 34 H 0.11 0.10 0.09 -0.55 8.50 8.25 2d8vA12 CYS 34 HA 0.09 0.17 0.32 -0.75 4.58 4.40 2d8vA12 CYS 34 HB2 0.27 -0.17 0.10 -0.04 2.97 3.13 2d8vA12 CYS 34 HB3 0.20 0.13 0.05 -0.04 2.97 3.32 2d8vA12 PHE 35 H 0.27 -0.02 -0.59 -0.55 8.34 7.45 2d8vA12 PHE 35 HA -0.03 0.02 0.44 -0.75 4.62 4.30 2d8vA12 PHE 35 HB2 -0.01 -0.11 0.08 -0.04 3.15 3.07 2d8vA12 PHE 35 HB3 0.01 0.09 0.04 -0.04 3.06 3.15 2d8vA12 PHE 35 HD2 -0.58 -0.02 -0.07 -0.04 7.28 6.56 2d8vA12 PHE 35 HE2 -0.44 0.00 -0.05 -0.04 7.38 6.85 2d8vA12 PHE 35 HZ -0.03 0.07 -0.02 -0.04 7.32 7.29 2d8vA12 ARG 36 H 0.18 0.12 -0.30 -0.55 8.46 7.90 2d8vA12 ARG 36 HA -0.10 0.10 0.20 -0.75 4.34 3.80 2d8vA12 ARG 36 HB2 0.06 0.08 0.08 -0.04 1.90 2.08 2d8vA12 ARG 36 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 2d8vA12 ARG 36 HG2 0.16 -0.04 -0.01 -0.04 1.67 1.74 2d8vA12 ARG 36 HG3 0.16 0.12 0.08 -0.04 1.67 1.99 2d8vA12 ARG 36 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 2d8vA12 ARG 36 HD3 0.09 -0.04 0.04 -0.04 3.22 3.27 2d8vA12 GLU 37 H 0.01 0.15 -0.98 -0.55 8.60 7.24 2d8vA12 GLU 37 HA -0.02 0.13 0.56 -0.75 4.29 4.20 2d8vA12 GLU 37 HB2 0.02 0.02 0.04 -0.04 2.09 2.12 2d8vA12 GLU 37 HB3 -0.00 -0.02 -0.06 -0.04 1.99 1.87 2d8vA12 GLU 37 HG2 0.03 0.06 -0.25 -0.04 2.34 2.13 2d8vA12 GLU 37 HG3 0.03 -0.14 -0.24 -0.04 2.34 1.94 2d8vA12 GLY 38 H -0.07 0.35 0.04 -0.55 8.43 8.20 2d8vA12 GLY 38 HA2 -0.13 0.21 0.95 -0.51 4.01 4.53 2d8vA12 GLY 38 HA3 -0.16 0.00 0.34 -0.51 4.01 3.68 2d8vA12 HIS 39 H -0.24 0.38 0.29 -0.55 8.41 8.30 2d8vA12 HIS 39 HA -0.38 -0.04 0.53 -0.75 4.63 3.99 2d8vA12 HIS 39 HB2 -1.88 0.05 0.19 -0.04 3.26 1.58 2d8vA12 HIS 39 HB3 -1.54 0.01 0.18 -0.04 3.20 1.81 2d8vA12 HIS 39 HD2 -0.45 -0.00 0.06 -0.04 6.97 6.53 2d8vA12 HIS 39 HE1 0.06 -0.01 -0.07 -0.04 7.75 7.68 2d8vA12 ASP 40 H -0.19 0.44 -0.75 -0.55 8.40 7.34 2d8vA12 ASP 40 HA -0.13 0.17 0.75 -0.75 4.63 4.66 2d8vA12 ASP 40 HB2 -0.13 0.04 -0.30 -0.04 2.71 2.29 2d8vA12 ASP 40 HB3 -0.08 0.05 -0.17 -0.04 2.70 2.45 2d8vA12 ASN 41 H -0.10 -0.04 0.18 -0.55 8.53 8.03 2d8vA12 ASN 41 HA -0.04 0.22 0.91 -0.75 4.76 5.10 2d8vA12 ASN 41 HB2 -0.02 0.00 0.08 -0.04 2.88 2.91 2d8vA12 ASN 41 HB3 -0.04 0.04 -0.10 -0.04 2.79 2.65 2d8vA12 ASN 41 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.98 2d8vA12 ASN 41 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 2d8vA12 PHE 42 H 0.01 0.08 0.24 -0.55 8.34 8.12 2d8vA12 PHE 42 HA -0.12 0.12 0.35 -0.75 4.62 4.22 2d8vA12 PHE 42 HB2 -0.29 0.11 0.18 -0.04 3.15 3.10 2d8vA12 PHE 42 HB3 -0.36 -0.05 -0.00 -0.04 3.06 2.60 2d8vA12 PHE 42 HD2 -0.26 0.02 -0.00 -0.04 7.28 6.99 2d8vA12 PHE 42 HE2 0.01 0.04 -0.00 -0.04 7.38 7.40 2d8vA12 PHE 42 HZ -0.00 0.05 0.01 -0.04 7.32 7.33 2d8vA12 ASP 43 H -1.10 0.16 0.10 -0.55 8.40 7.02 2d8vA12 ASP 43 HA -0.17 0.22 0.53 -0.75 4.63 4.46 2d8vA12 ASP 43 HB2 -0.36 0.08 0.13 -0.04 2.71 2.52 2d8vA12 ASP 43 HB3 -0.34 0.01 0.15 -0.04 2.70 2.48 2d8vA12 LEU 44 H -0.08 0.53 -1.10 -0.55 8.37 7.18 2d8vA12 LEU 44 HA -0.01 -0.05 0.26 -0.75 4.35 3.79 2d8vA12 LEU 44 HB2 -0.01 0.09 -0.14 -0.04 1.64 1.55 2d8vA12 LEU 44 HB3 0.07 0.08 0.00 -0.04 1.64 1.76 2d8vA12 LEU 44 HG -0.17 0.40 -0.21 -0.04 1.64 1.63 2d8vA12 LEU 44 HD13 -0.15 -0.06 -0.05 -0.04 0.93 0.62 2d8vA12 LEU 44 HD23 -0.09 -0.08 -0.39 -0.04 0.89 0.28 2d8vA12 LYS 45 H 0.00 0.03 -0.92 -0.55 8.42 6.98 2d8vA12 LYS 45 HA 0.04 0.07 0.26 -0.75 4.32 3.94 2d8vA12 LYS 45 HB2 0.01 0.02 -0.00 -0.04 1.87 1.86 2d8vA12 LYS 45 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 2d8vA12 LYS 45 HG2 -0.03 -0.09 -0.01 -0.04 1.46 1.29 2d8vA12 LYS 45 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 2d8vA12 LYS 45 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2d8vA12 LYS 45 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.59 2d8vA12 LYS 45 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 2d8vA12 LYS 45 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.90 2d8vA12 GLU 46 H 0.13 0.61 -0.25 -0.55 8.60 8.54 2d8vA12 GLU 46 HA 0.06 0.16 0.72 -0.75 4.29 4.48 2d8vA12 GLU 46 HB2 0.15 0.03 0.06 -0.04 2.09 2.29 2d8vA12 GLU 46 HB3 0.04 -0.03 0.04 -0.04 1.99 1.99 2d8vA12 GLU 46 HG2 0.03 0.04 -0.04 -0.04 2.34 2.32 2d8vA12 GLU 46 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.26 2d8vA12 HIS 47 H 0.36 0.11 -0.20 -0.55 8.41 8.13 2d8vA12 HIS 47 HA 0.10 -0.09 0.58 -0.75 4.63 4.46 2d8vA12 HIS 47 HB2 0.20 0.07 0.21 -0.04 3.26 3.71 2d8vA12 HIS 47 HB3 0.21 -0.11 0.01 -0.04 3.20 3.27 2d8vA12 HIS 47 HD2 0.10 0.10 -0.16 -0.04 6.97 6.97 2d8vA12 HIS 47 HE1 0.20 0.07 -0.16 -0.04 7.75 7.81 2d8vA12 GLN 48 H 0.06 0.19 0.25 -0.55 8.47 8.43 2d8vA12 GLN 48 HA 0.09 0.18 0.67 -0.75 4.36 4.54 2d8vA12 GLN 48 HB2 0.03 -0.08 0.23 -0.04 2.15 2.29 2d8vA12 GLN 48 HB3 0.03 0.06 0.04 -0.04 2.02 2.10 2d8vA12 GLN 48 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 2d8vA12 GLN 48 HG3 0.05 0.05 -0.02 -0.04 2.39 2.42 2d8vA12 GLN 48 HE21 0.02 0.13 0.18 -0.04 6.97 7.26 2d8vA12 GLN 48 HE22 0.02 -0.14 0.09 -0.04 7.69 7.62 2d8vA12 THR 49 H 0.08 0.26 0.21 -0.55 8.28 8.28 2d8vA12 THR 49 HA -0.03 0.38 0.83 -0.75 4.39 4.82 2d8vA12 THR 49 HB -0.23 -0.02 -0.07 -0.04 4.32 3.95 2d8vA12 THR 49 HG23 -0.30 -0.05 -0.29 -0.04 1.22 0.54 2d8vA12 SER 50 H -0.06 0.10 0.27 -0.55 8.46 8.22 2d8vA12 SER 50 HA -0.00 0.21 0.75 -0.75 4.49 4.69 2d8vA12 SER 50 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.83 2d8vA12 SER 50 HB3 0.02 0.07 -0.08 -0.04 3.93 3.90 2d8vA12 PRO 51 HA 0.03 0.25 0.52 -0.51 4.44 4.72 2d8vA12 PRO 51 HB2 0.08 0.05 0.11 -0.04 2.28 2.48 2d8vA12 PRO 51 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 2d8vA12 PRO 51 HG2 0.06 0.03 0.14 -0.04 2.03 2.22 2d8vA12 PRO 51 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 2d8vA12 PRO 51 HD2 0.02 0.10 0.18 -0.04 3.68 3.94 2d8vA12 PRO 51 HD3 0.02 0.14 0.17 -0.04 3.65 3.94 2d8vA12 TYR 52 H 0.09 0.20 0.01 -0.55 8.29 8.03 2d8vA12 TYR 52 HA -0.25 0.07 0.48 -0.75 4.56 4.11 2d8vA12 TYR 52 HB2 -0.10 -0.05 -0.20 -0.04 3.06 2.67 2d8vA12 TYR 52 HB3 -0.07 -0.06 -0.28 -0.04 2.98 2.53 2d8vA12 TYR 52 HD2 -0.12 0.03 -0.16 -0.04 7.15 6.86 2d8vA12 TYR 52 HE2 -0.11 0.05 -0.04 -0.04 6.85 6.71 2d8vA12 HIS 53 H -1.19 0.12 0.03 -0.55 8.41 6.82 2d8vA12 HIS 53 HA -0.23 0.23 0.89 -0.75 4.63 4.76 2d8vA12 HIS 53 HB2 -0.16 0.04 0.07 -0.04 3.26 3.17 2d8vA12 HIS 53 HB3 -0.12 0.02 -0.07 -0.04 3.20 2.98 2d8vA12 HIS 53 HD2 -0.07 0.12 -0.10 -0.04 6.97 6.87 2d8vA12 HIS 53 HE1 -0.07 -0.04 0.02 -0.04 7.75 7.63 2d8vA12 PRO 54 HA -0.31 0.04 0.39 -0.51 4.44 4.05 2d8vA12 PRO 54 HB2 -0.06 -0.00 0.09 -0.04 2.28 2.27 2d8vA12 PRO 54 HB3 0.10 0.05 0.15 -0.04 2.02 2.28 2d8vA12 PRO 54 HG2 -0.02 0.02 -0.05 -0.04 2.03 1.94 2d8vA12 PRO 54 HG3 0.09 0.08 0.11 -0.04 2.03 2.27 2d8vA12 PRO 54 HD2 -0.09 0.12 0.15 -0.04 3.68 3.82 2d8vA12 PRO 54 HD3 -0.23 0.14 -0.11 -0.04 3.65 3.41 2d8vA12 ARG 55 H -0.08 0.06 0.11 -0.55 8.46 8.00 2d8vA12 ARG 55 HA -0.05 0.00 0.39 -0.75 4.34 3.93 2d8vA12 ARG 55 HB2 -0.07 -0.04 0.13 -0.04 1.90 1.87 2d8vA12 ARG 55 HB3 -0.05 0.08 -0.08 -0.04 1.80 1.71 2d8vA12 ARG 55 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 2d8vA12 ARG 55 HG3 -0.05 -0.02 0.07 -0.04 1.67 1.62 2d8vA12 ARG 55 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.14 2d8vA12 ARG 55 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 2d8vA12 ARG 56 H -0.04 0.05 0.18 -0.55 8.46 8.10 2d8vA12 ARG 56 HA -0.03 0.06 0.35 -0.75 4.34 3.97 2d8vA12 ARG 56 HB2 -0.03 -0.09 0.18 -0.04 1.90 1.92 2d8vA12 ARG 56 HB3 -0.03 0.07 0.10 -0.04 1.80 1.90 2d8vA12 ARG 56 HG2 -0.04 0.04 0.09 -0.04 1.67 1.71 2d8vA12 ARG 56 HG3 -0.04 -0.02 0.13 -0.04 1.67 1.70 2d8vA12 ARG 56 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.15 2d8vA12 ARG 56 HD3 -0.03 -0.03 0.05 -0.04 3.22 3.16 2d8vA12 PRO 57 HA 0.02 0.07 0.43 -0.51 4.44 4.45 2d8vA12 PRO 57 HB2 0.07 -0.18 0.14 -0.04 2.28 2.27 2d8vA12 PRO 57 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 2d8vA12 PRO 57 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 2d8vA12 PRO 57 HG3 0.04 -0.01 0.02 -0.04 2.03 2.04 2d8vA12 PRO 57 HD2 -0.02 0.01 0.10 -0.04 3.68 3.74 2d8vA12 PRO 57 HD3 -0.01 0.24 -0.23 -0.04 3.65 3.60 2d8vA12 CYS 58 H 0.06 0.12 0.09 -0.55 8.50 8.23 2d8vA12 CYS 58 HA 0.03 0.26 0.82 -0.75 4.58 4.93 2d8vA12 CYS 58 HB2 0.04 0.05 -0.06 -0.04 2.97 2.96 2d8vA12 CYS 58 HB3 0.05 -0.03 0.11 -0.04 2.97 3.07 2d8vA12 GLN 59 H 0.05 0.17 -0.12 -0.55 8.47 8.03 2d8vA12 GLN 59 HA 0.06 0.21 0.90 -0.75 4.36 4.78 2d8vA12 GLN 59 HB2 0.08 -0.01 -0.05 -0.04 2.15 2.14 2d8vA12 GLN 59 HB3 0.07 0.03 -0.07 -0.04 2.02 2.01 2d8vA12 GLN 59 HG2 0.04 0.02 0.00 -0.04 2.40 2.42 2d8vA12 GLN 59 HG3 0.05 -0.16 0.10 -0.04 2.39 2.34 2d8vA12 GLN 59 HE21 0.05 0.00 -0.01 -0.04 6.97 6.97 2d8vA12 GLN 59 HE22 0.04 0.02 0.01 -0.04 7.69 7.72 2d8vA12 GLU 60 H 0.06 0.13 0.11 -0.55 8.60 8.36 2d8vA12 GLU 60 HA 0.06 0.04 0.30 -0.75 4.29 3.93 2d8vA12 GLU 60 HB2 0.05 -0.10 -0.25 -0.04 2.09 1.75 2d8vA12 GLU 60 HB3 0.03 0.23 0.30 -0.04 1.99 2.51 2d8vA12 GLU 60 HG2 0.05 0.00 0.09 -0.04 2.34 2.44 2d8vA12 GLU 60 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 2d8vA12 HIS 61 H 0.11 0.16 -0.05 -0.55 8.41 8.10 2d8vA12 HIS 61 HA 0.01 0.13 0.69 -0.75 4.63 4.71 2d8vA12 HIS 61 HB2 0.01 0.10 -0.47 -0.04 3.26 2.87 2d8vA12 HIS 61 HB3 0.01 0.03 -0.18 -0.04 3.20 3.01 2d8vA12 HIS 61 HD2 0.01 -0.01 0.12 -0.04 6.97 7.04 2d8vA12 HIS 61 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 2d8vA12 SER 62 H -0.15 0.17 0.07 -0.55 8.46 8.01 2d8vA12 SER 62 HA -0.11 0.01 0.32 -0.75 4.49 3.96 2d8vA12 SER 62 HB2 -0.33 -0.03 -0.07 -0.04 3.95 3.48 2d8vA12 SER 62 HB3 -0.10 0.12 0.08 -0.04 3.93 3.99 2d8vA12 GLY 63 H 0.01 -0.00 -0.56 -0.55 8.43 7.33 2d8vA12 GLY 63 HA2 -0.00 0.17 0.60 -0.51 4.01 4.26 2d8vA12 GLY 63 HA3 0.01 0.02 0.23 -0.51 4.01 3.76 2d8vA12 PRO 64 HA 0.02 0.07 0.42 -0.51 4.44 4.45 2d8vA12 PRO 64 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 2d8vA12 PRO 64 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 2d8vA12 PRO 64 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 2d8vA12 PRO 64 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 2d8vA12 PRO 64 HD2 -0.00 0.24 0.02 -0.04 3.68 3.89 2d8vA12 PRO 64 HD3 -0.00 0.01 -0.05 -0.04 3.65 3.56 2d8vA12 SER 65 H 0.00 0.17 0.02 -0.55 8.46 8.11 2d8vA12 SER 65 HA 0.01 0.21 0.80 -0.75 4.49 4.75 2d8vA12 SER 65 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2d8vA12 SER 65 HB3 0.01 0.02 -0.14 -0.04 3.93 3.77 2d8vA12 SER 66 H 0.00 0.27 0.15 -0.55 8.46 8.34 2d8vA12 SER 66 HA 0.00 0.10 0.50 -0.75 4.49 4.33 2d8vA12 SER 66 HB2 0.00 0.11 -0.38 -0.04 3.95 3.64 2d8vA12 SER 66 HB3 0.00 -0.02 -0.12 -0.04 3.93 3.76 2d8vA12 GLY 67 H 0.00 0.14 0.04 -0.55 8.43 8.07 2d8vA12 GLY 67 HA2 -0.00 0.07 0.16 -0.51 4.01 3.72 2d8vA12 GLY 67 HA3 0.00 0.24 0.66 -0.51 4.01 4.40