============================================================================= 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 -9.997 -7.410 11.254 -99.200 -91.000 TRP6 10 1.020 -12.164 -8.330 11.412 -99.200 -91.000 TYR 30 0.840 -0.966 -0.009 11.175 -99.200 -91.000 PHE 35 1.000 -0.489 5.309 7.972 -99.200 -91.000 HIS 39 0.900 2.161 3.543 10.937 -99.200 -91.000 PHE 42 1.000 8.732 4.916 14.509 -99.200 -91.000 HIS 47 0.900 7.152 2.738 8.955 -99.200 -91.000 TYR 52 0.840 -5.603 -5.032 1.766 -99.200 -91.000 HIS 53 0.900 -12.549 -2.132 -0.281 -99.200 -91.000 HIS 61 0.900 -25.799 -4.497 5.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8vA3 GLY 1 HA2 0.00 -0.03 0.17 -0.51 4.01 3.64 2d8vA3 GLY 1 HA3 0.00 -0.03 0.19 -0.51 4.01 3.66 2d8vA3 SER 2 H 0.00 0.14 0.10 -0.55 8.46 8.16 2d8vA3 SER 2 HA 0.01 0.18 0.85 -0.75 4.49 4.78 2d8vA3 SER 2 HB2 0.00 0.07 0.01 -0.04 3.95 3.99 2d8vA3 SER 2 HB3 0.00 -0.03 0.01 -0.04 3.93 3.87 2d8vA3 SER 3 H 0.01 0.20 0.08 -0.55 8.46 8.20 2d8vA3 SER 3 HA 0.01 0.15 0.59 -0.75 4.49 4.49 2d8vA3 SER 3 HB2 0.01 0.01 0.19 -0.04 3.95 4.12 2d8vA3 SER 3 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 2d8vA3 GLY 4 H 0.01 0.30 -0.83 -0.55 8.43 7.36 2d8vA3 GLY 4 HA2 0.01 0.19 0.68 -0.51 4.01 4.37 2d8vA3 GLY 4 HA3 0.01 0.02 0.30 -0.51 4.01 3.83 2d8vA3 SER 5 H 0.00 0.17 -0.08 -0.55 8.46 8.01 2d8vA3 SER 5 HA -0.00 0.24 0.87 -0.75 4.49 4.85 2d8vA3 SER 5 HB2 -0.00 0.01 0.18 -0.04 3.95 4.10 2d8vA3 SER 5 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2d8vA3 SER 6 H -0.01 0.29 -0.11 -0.55 8.46 8.09 2d8vA3 SER 6 HA -0.01 0.12 0.50 -0.75 4.49 4.34 2d8vA3 SER 6 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 2d8vA3 SER 6 HB3 -0.00 0.14 -0.15 -0.04 3.93 3.88 2d8vA3 GLY 7 H -0.03 0.15 -0.03 -0.55 8.43 7.98 2d8vA3 GLY 7 HA2 -0.04 0.08 0.64 -0.51 4.01 4.19 2d8vA3 GLY 7 HA3 -0.06 0.11 0.34 -0.51 4.01 3.88 2d8vA3 LEU 8 H 0.01 0.09 0.04 -0.55 8.37 7.97 2d8vA3 LEU 8 HA -0.09 0.05 0.36 -0.75 4.35 3.91 2d8vA3 LEU 8 HB2 0.28 0.09 -0.03 -0.04 1.64 1.94 2d8vA3 LEU 8 HB3 0.21 -0.05 0.06 -0.04 1.64 1.82 2d8vA3 LEU 8 HG 0.11 -0.06 0.06 -0.04 1.64 1.71 2d8vA3 LEU 8 HD13 0.24 0.01 -0.05 -0.04 0.93 1.10 2d8vA3 LEU 8 HD23 0.24 0.00 0.02 -0.04 0.89 1.12 2d8vA3 PRO 9 HA -0.12 0.15 0.47 -0.51 4.44 4.43 2d8vA3 PRO 9 HB2 -0.32 -0.07 0.02 -0.04 2.28 1.88 2d8vA3 PRO 9 HB3 -0.24 0.05 0.15 -0.04 2.02 1.94 2d8vA3 PRO 9 HG2 -1.45 0.02 0.04 -0.04 2.03 0.60 2d8vA3 PRO 9 HG3 -0.64 0.07 0.08 -0.04 2.03 1.50 2d8vA3 PRO 9 HD2 -0.80 0.07 0.22 -0.04 3.68 3.13 2d8vA3 PRO 9 HD3 -0.35 0.16 0.19 -0.04 3.65 3.61 2d8vA3 TRP 10 H -0.52 0.09 -0.32 -0.55 7.97 6.68 2d8vA3 TRP 10 HA -0.00 -0.03 0.70 -0.75 4.62 4.53 2d8vA3 TRP 10 HB2 -0.02 -0.37 -0.46 -0.04 3.23 2.34 2d8vA3 TRP 10 HB3 -0.01 0.15 -0.44 -0.04 3.23 2.88 2d8vA3 TRP 10 HD1 -0.05 0.01 -0.25 -0.04 7.22 6.89 2d8vA3 TRP 10 HE1 -0.03 -0.01 -0.01 -0.04 10.20 10.12 2d8vA3 TRP 10 HE3 -0.02 0.01 -0.16 -0.04 7.59 7.38 2d8vA3 TRP 10 HZ2 -0.01 -0.03 0.02 -0.04 7.44 7.38 2d8vA3 TRP 10 HZ3 -0.01 0.07 0.03 -0.04 7.13 7.18 2d8vA3 TRP 10 HH2 -0.01 -0.01 0.03 -0.04 7.19 7.15 2d8vA3 CYS 11 H 0.20 -0.10 -0.18 -0.55 8.50 7.87 2d8vA3 CYS 11 HA -0.02 0.35 0.23 -0.75 4.58 4.39 2d8vA3 CYS 11 HB2 0.08 0.14 -0.03 -0.04 2.97 3.12 2d8vA3 CYS 11 HB3 0.02 -0.34 0.20 -0.04 2.97 2.81 2d8vA3 CYS 12 H -0.32 0.71 0.37 -0.55 8.50 8.71 2d8vA3 CYS 12 HA -0.04 0.15 0.41 -0.75 4.58 4.34 2d8vA3 CYS 12 HB2 -0.28 0.08 0.14 -0.04 2.97 2.87 2d8vA3 CYS 12 HB3 -0.58 -0.09 0.01 -0.04 2.97 2.27 2d8vA3 ILE 13 H -0.06 -0.28 -0.79 -0.55 8.25 6.57 2d8vA3 ILE 13 HA 0.02 0.31 0.82 -0.75 4.18 4.58 2d8vA3 ILE 13 HB 0.10 -0.28 0.13 -0.04 1.89 1.80 2d8vA3 ILE 13 HG12 0.20 -0.04 -0.22 -0.04 1.49 1.39 2d8vA3 ILE 13 HG13 0.43 -0.12 -0.05 -0.04 1.21 1.43 2d8vA3 ILE 13 HG23 0.06 0.03 -0.10 -0.04 0.93 0.89 2d8vA3 ILE 13 HD13 0.22 0.05 -0.05 -0.04 0.88 1.07 2d8vA3 CYS 14 H -0.01 -0.19 0.07 -0.55 8.50 7.82 2d8vA3 CYS 14 HA -0.08 0.30 0.74 -0.75 4.58 4.79 2d8vA3 CYS 14 HB2 -0.08 0.11 -0.01 -0.04 2.97 2.95 2d8vA3 CYS 14 HB3 -0.03 0.05 0.04 -0.04 2.97 2.99 2d8vA3 ASN 15 H -0.09 -0.17 0.03 -0.55 8.53 7.75 2d8vA3 ASN 15 HA -0.19 0.03 0.03 -0.75 4.76 3.87 2d8vA3 ASN 15 HB2 -0.82 0.19 0.23 -0.04 2.88 2.43 2d8vA3 ASN 15 HB3 -1.58 -0.07 0.04 -0.04 2.79 1.15 2d8vA3 ASN 15 HD21 -0.10 0.07 -0.35 -0.04 7.03 6.60 2d8vA3 ASN 15 HD22 -0.24 0.15 -0.34 -0.04 7.74 7.27 2d8vA3 GLU 16 H -0.07 -0.21 -0.08 -0.55 8.60 7.69 2d8vA3 GLU 16 HA -0.17 0.34 0.80 -0.75 4.29 4.49 2d8vA3 GLU 16 HB2 -0.03 0.09 -0.01 -0.04 2.09 2.09 2d8vA3 GLU 16 HB3 -0.10 0.06 -0.10 -0.04 1.99 1.81 2d8vA3 GLU 16 HG2 0.01 -0.26 0.11 -0.04 2.34 2.16 2d8vA3 GLU 16 HG3 0.04 0.14 -0.08 -0.04 2.34 2.40 2d8vA3 ASP 17 H 0.10 -0.11 0.03 -0.55 8.40 7.86 2d8vA3 ASP 17 HA 0.20 0.15 0.46 -0.75 4.63 4.69 2d8vA3 ASP 17 HB2 0.08 -0.10 -0.12 -0.04 2.71 2.53 2d8vA3 ASP 17 HB3 0.10 0.08 -0.04 -0.04 2.70 2.79 2d8vA3 ALA 18 H 0.18 0.28 0.13 -0.55 8.40 8.44 2d8vA3 ALA 18 HA 0.10 -0.08 0.41 -0.75 4.34 4.02 2d8vA3 ALA 18 HB3 0.10 0.08 -0.20 -0.04 1.41 1.34 2d8vA3 THR 19 H 0.08 0.29 0.46 -0.55 8.28 8.56 2d8vA3 THR 19 HA 0.13 0.45 1.01 -0.75 4.39 5.23 2d8vA3 THR 19 HB 0.05 0.05 0.17 -0.04 4.32 4.55 2d8vA3 THR 19 HG23 0.09 -0.03 -0.17 -0.04 1.22 1.07 2d8vA3 LEU 20 H 0.04 0.35 0.33 -0.55 8.37 8.54 2d8vA3 LEU 20 HA -0.03 0.35 0.96 -0.75 4.35 4.89 2d8vA3 LEU 20 HB2 -0.34 -0.12 -0.05 -0.04 1.64 1.09 2d8vA3 LEU 20 HB3 -0.36 -0.03 0.03 -0.04 1.64 1.24 2d8vA3 LEU 20 HG -0.08 -0.16 -0.70 -0.04 1.64 0.66 2d8vA3 LEU 20 HD13 -0.37 0.04 -0.18 -0.04 0.93 0.38 2d8vA3 LEU 20 HD23 -0.10 0.05 -0.08 -0.04 0.89 0.71 2d8vA3 ARG 21 H -0.06 0.24 0.25 -0.55 8.46 8.34 2d8vA3 ARG 21 HA -0.09 0.22 0.74 -0.75 4.34 4.46 2d8vA3 ARG 21 HB2 -0.15 0.04 -0.20 -0.04 1.90 1.55 2d8vA3 ARG 21 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 2d8vA3 ARG 21 HG2 -0.05 -0.07 -0.50 -0.04 1.67 1.01 2d8vA3 ARG 21 HG3 -0.17 0.23 -0.30 -0.04 1.67 1.39 2d8vA3 ARG 21 HD2 -0.09 0.00 -0.11 -0.04 3.22 2.98 2d8vA3 ARG 21 HD3 0.00 -0.04 -0.12 -0.04 3.22 3.02 2d8vA3 CYS 22 H 0.05 0.69 0.02 -0.55 8.50 8.71 2d8vA3 CYS 22 HA 0.03 0.11 0.41 -0.75 4.58 4.38 2d8vA3 CYS 22 HB2 0.04 0.04 0.03 -0.04 2.97 3.04 2d8vA3 CYS 22 HB3 0.22 0.01 0.08 -0.04 2.97 3.24 2d8vA3 ALA 23 H 0.05 0.49 0.14 -0.55 8.40 8.53 2d8vA3 ALA 23 HA 0.01 0.08 0.60 -0.75 4.34 4.27 2d8vA3 ALA 23 HB3 0.01 0.09 0.17 -0.04 1.41 1.64 2d8vA3 GLY 24 H -0.02 0.07 0.02 -0.55 8.43 7.96 2d8vA3 GLY 24 HA2 -0.12 0.18 0.43 -0.51 4.01 3.98 2d8vA3 GLY 24 HA3 -0.46 0.02 0.27 -0.51 4.01 3.33 2d8vA3 CYS 25 H 0.08 -0.01 -0.71 -0.55 8.50 7.32 2d8vA3 CYS 25 HA 0.11 0.25 0.69 -0.75 4.58 4.88 2d8vA3 CYS 25 HB2 0.28 -0.08 -0.02 -0.04 2.97 3.11 2d8vA3 CYS 25 HB3 0.25 0.06 0.14 -0.04 2.97 3.38 2d8vA3 ASP 26 H 0.02 0.28 -0.62 -0.55 8.40 7.53 2d8vA3 ASP 26 HA 0.01 0.07 0.27 -0.75 4.63 4.22 2d8vA3 ASP 26 HB2 0.02 -0.05 -0.26 -0.04 2.71 2.38 2d8vA3 ASP 26 HB3 0.02 0.17 0.25 -0.04 2.70 3.09 2d8vA3 GLY 27 H 0.01 0.08 0.06 -0.55 8.43 8.04 2d8vA3 GLY 27 HA2 -0.02 0.01 0.02 -0.51 4.01 3.51 2d8vA3 GLY 27 HA3 -0.04 0.02 0.30 -0.51 4.01 3.78 2d8vA3 ASP 28 H 0.05 0.07 -0.49 -0.55 8.40 7.48 2d8vA3 ASP 28 HA -0.09 0.14 0.44 -0.75 4.63 4.37 2d8vA3 ASP 28 HB2 0.25 -0.17 0.06 -0.04 2.71 2.81 2d8vA3 ASP 28 HB3 -0.11 -0.10 -0.08 -0.04 2.70 2.37 2d8vA3 LEU 29 H -0.19 0.28 0.20 -0.55 8.37 8.11 2d8vA3 LEU 29 HA -0.14 0.24 0.74 -0.75 4.35 4.43 2d8vA3 LEU 29 HB2 -0.14 0.09 -0.04 -0.04 1.64 1.50 2d8vA3 LEU 29 HB3 -0.14 -0.06 -0.08 -0.04 1.64 1.32 2d8vA3 LEU 29 HG -0.33 0.09 0.10 -0.04 1.64 1.46 2d8vA3 LEU 29 HD13 -0.35 0.12 -0.01 -0.04 0.93 0.64 2d8vA3 LEU 29 HD23 -1.09 -0.01 -0.13 -0.04 0.89 -0.38 2d8vA3 TYR 30 H 0.02 0.71 0.37 -0.55 8.29 8.84 2d8vA3 TYR 30 HA 0.04 -0.04 1.00 -0.75 4.56 4.80 2d8vA3 TYR 30 HB2 -0.18 0.08 0.03 -0.04 3.06 2.95 2d8vA3 TYR 30 HB3 0.10 -0.09 0.11 -0.04 2.98 3.05 2d8vA3 TYR 30 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.06 2d8vA3 TYR 30 HE2 0.13 0.03 -0.09 -0.04 6.85 6.87 2d8vA3 CYS 31 H 0.26 0.01 0.20 -0.55 8.50 8.42 2d8vA3 CYS 31 HA 0.09 0.21 0.99 -0.75 4.58 5.12 2d8vA3 CYS 31 HB2 0.09 0.02 0.31 -0.04 2.97 3.35 2d8vA3 CYS 31 HB3 0.09 0.07 0.17 -0.04 2.97 3.27 2d8vA3 ALA 32 H 0.08 0.25 0.21 -0.55 8.40 8.39 2d8vA3 ALA 32 HA 0.11 0.21 0.61 -0.75 4.34 4.51 2d8vA3 ALA 32 HB3 0.06 0.06 0.10 -0.04 1.41 1.58 2d8vA3 ARG 33 H 0.11 -0.12 -0.24 -0.55 8.46 7.66 2d8vA3 ARG 33 HA 0.07 0.36 0.83 -0.75 4.34 4.85 2d8vA3 ARG 33 HB2 0.05 0.11 0.01 -0.04 1.90 2.03 2d8vA3 ARG 33 HB3 0.07 -0.21 0.19 -0.04 1.80 1.81 2d8vA3 ARG 33 HG2 0.04 0.08 -0.09 -0.04 1.67 1.67 2d8vA3 ARG 33 HG3 0.03 0.08 -0.02 -0.04 1.67 1.71 2d8vA3 ARG 33 HD2 0.05 -0.20 0.02 -0.04 3.22 3.05 2d8vA3 ARG 33 HD3 0.05 0.00 -0.53 -0.04 3.22 2.70 2d8vA3 CYS 34 H 0.11 0.10 0.09 -0.55 8.50 8.25 2d8vA3 CYS 34 HA 0.08 0.17 0.32 -0.75 4.58 4.39 2d8vA3 CYS 34 HB2 0.27 -0.17 0.10 -0.04 2.97 3.13 2d8vA3 CYS 34 HB3 0.20 0.14 0.05 -0.04 2.97 3.32 2d8vA3 PHE 35 H 0.27 -0.03 -0.65 -0.55 8.34 7.38 2d8vA3 PHE 35 HA 0.01 0.02 0.45 -0.75 4.62 4.34 2d8vA3 PHE 35 HB2 0.02 -0.09 0.06 -0.04 3.15 3.10 2d8vA3 PHE 35 HB3 0.02 0.07 0.03 -0.04 3.06 3.13 2d8vA3 PHE 35 HD2 -0.48 -0.03 -0.08 -0.04 7.28 6.65 2d8vA3 PHE 35 HE2 -0.39 0.00 -0.05 -0.04 7.38 6.90 2d8vA3 PHE 35 HZ -0.04 0.09 -0.01 -0.04 7.32 7.31 2d8vA3 ARG 36 H 0.20 0.11 -0.29 -0.55 8.46 7.93 2d8vA3 ARG 36 HA -0.06 0.10 0.18 -0.75 4.34 3.80 2d8vA3 ARG 36 HB2 0.07 0.07 0.06 -0.04 1.90 2.06 2d8vA3 ARG 36 HB3 0.04 -0.00 0.07 -0.04 1.80 1.86 2d8vA3 ARG 36 HG2 0.18 -0.03 -0.01 -0.04 1.67 1.78 2d8vA3 ARG 36 HG3 0.17 0.07 0.06 -0.04 1.67 1.94 2d8vA3 ARG 36 HD2 0.10 -0.05 0.05 -0.04 3.22 3.28 2d8vA3 ARG 36 HD3 0.07 0.03 0.08 -0.04 3.22 3.36 2d8vA3 GLU 37 H 0.01 0.18 -0.98 -0.55 8.60 7.27 2d8vA3 GLU 37 HA -0.02 0.13 0.53 -0.75 4.29 4.17 2d8vA3 GLU 37 HB2 0.01 0.00 0.03 -0.04 2.09 2.10 2d8vA3 GLU 37 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.85 2d8vA3 GLU 37 HG2 0.03 0.08 -0.29 -0.04 2.34 2.11 2d8vA3 GLU 37 HG3 0.02 -0.10 -0.20 -0.04 2.34 2.02 2d8vA3 GLY 38 H -0.09 0.41 0.07 -0.55 8.43 8.28 2d8vA3 GLY 38 HA2 -0.14 0.19 0.91 -0.51 4.01 4.46 2d8vA3 GLY 38 HA3 -0.21 0.01 0.35 -0.51 4.01 3.65 2d8vA3 HIS 39 H -0.28 0.37 0.27 -0.55 8.41 8.23 2d8vA3 HIS 39 HA -0.41 -0.03 0.54 -0.75 4.63 3.98 2d8vA3 HIS 39 HB2 -1.77 0.02 0.19 -0.04 3.26 1.66 2d8vA3 HIS 39 HB3 -1.61 0.01 0.18 -0.04 3.20 1.73 2d8vA3 HIS 39 HD2 -0.54 -0.02 0.04 -0.04 6.97 6.41 2d8vA3 HIS 39 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.63 2d8vA3 ASP 40 H -0.20 0.32 -0.92 -0.55 8.40 7.05 2d8vA3 ASP 40 HA -0.13 0.17 0.75 -0.75 4.63 4.66 2d8vA3 ASP 40 HB2 -0.11 -0.02 -0.16 -0.04 2.71 2.38 2d8vA3 ASP 40 HB3 -0.09 0.10 -0.23 -0.04 2.70 2.44 2d8vA3 ASN 41 H -0.10 -0.02 0.15 -0.55 8.53 8.01 2d8vA3 ASN 41 HA -0.04 0.22 0.90 -0.75 4.76 5.08 2d8vA3 ASN 41 HB2 -0.03 0.00 0.08 -0.04 2.88 2.90 2d8vA3 ASN 41 HB3 -0.04 0.04 -0.10 -0.04 2.79 2.65 2d8vA3 ASN 41 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 2d8vA3 ASN 41 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.65 2d8vA3 PHE 42 H 0.01 0.11 0.25 -0.55 8.34 8.15 2d8vA3 PHE 42 HA -0.12 0.12 0.36 -0.75 4.62 4.23 2d8vA3 PHE 42 HB2 -0.27 0.13 0.18 -0.04 3.15 3.14 2d8vA3 PHE 42 HB3 -0.35 -0.04 -0.01 -0.04 3.06 2.62 2d8vA3 PHE 42 HD2 -0.23 0.02 -0.01 -0.04 7.28 7.03 2d8vA3 PHE 42 HE2 0.02 0.04 0.01 -0.04 7.38 7.41 2d8vA3 PHE 42 HZ -0.00 0.04 0.01 -0.04 7.32 7.33 2d8vA3 ASP 43 H -1.22 0.16 0.10 -0.55 8.40 6.89 2d8vA3 ASP 43 HA -0.16 0.20 0.51 -0.75 4.63 4.42 2d8vA3 ASP 43 HB2 -0.29 0.00 0.16 -0.04 2.71 2.55 2d8vA3 ASP 43 HB3 -0.08 -0.00 0.21 -0.04 2.70 2.79 2d8vA3 LEU 44 H -0.05 0.72 -0.88 -0.55 8.37 7.61 2d8vA3 LEU 44 HA 0.05 -0.05 0.33 -0.75 4.35 3.92 2d8vA3 LEU 44 HB2 -0.01 0.11 -0.16 -0.04 1.64 1.53 2d8vA3 LEU 44 HB3 0.06 0.09 -0.01 -0.04 1.64 1.74 2d8vA3 LEU 44 HG -0.19 0.30 -0.16 -0.04 1.64 1.56 2d8vA3 LEU 44 HD13 -0.23 -0.06 -0.13 -0.04 0.93 0.47 2d8vA3 LEU 44 HD23 -0.09 -0.08 -0.41 -0.04 0.89 0.27 2d8vA3 LYS 45 H 0.02 0.10 -0.58 -0.55 8.42 7.41 2d8vA3 LYS 45 HA 0.04 0.07 0.22 -0.75 4.32 3.90 2d8vA3 LYS 45 HB2 0.02 0.03 0.04 -0.04 1.87 1.91 2d8vA3 LYS 45 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2d8vA3 LYS 45 HG2 0.04 0.05 -0.25 -0.04 1.46 1.26 2d8vA3 LYS 45 HG3 0.00 0.01 -0.09 -0.04 1.46 1.34 2d8vA3 LYS 45 HD2 -0.03 -0.18 -0.09 -0.04 1.69 1.35 2d8vA3 LYS 45 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 2d8vA3 LYS 45 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2d8vA3 LYS 45 HE3 -0.03 0.04 -0.00 -0.04 2.99 2.95 2d8vA3 GLU 46 H 0.16 0.13 -0.86 -0.55 8.60 7.48 2d8vA3 GLU 46 HA 0.06 0.21 0.88 -0.75 4.29 4.69 2d8vA3 GLU 46 HB2 0.12 0.03 0.06 -0.04 2.09 2.26 2d8vA3 GLU 46 HB3 0.03 -0.04 0.01 -0.04 1.99 1.96 2d8vA3 GLU 46 HG2 0.04 -0.05 -0.31 -0.04 2.34 1.98 2d8vA3 GLU 46 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 2d8vA3 HIS 47 H 0.40 0.03 0.03 -0.55 8.41 8.33 2d8vA3 HIS 47 HA 0.10 -0.14 0.43 -0.75 4.63 4.27 2d8vA3 HIS 47 HB2 0.19 0.06 0.23 -0.04 3.26 3.70 2d8vA3 HIS 47 HB3 0.20 -0.09 0.06 -0.04 3.20 3.33 2d8vA3 HIS 47 HD2 0.13 0.23 -0.01 -0.04 6.97 7.27 2d8vA3 HIS 47 HE1 0.17 0.07 -0.15 -0.04 7.75 7.79 2d8vA3 GLN 48 H 0.07 0.23 0.48 -0.55 8.47 8.70 2d8vA3 GLN 48 HA 0.09 0.11 0.60 -0.75 4.36 4.41 2d8vA3 GLN 48 HB2 0.03 -0.11 0.27 -0.04 2.15 2.30 2d8vA3 GLN 48 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 2d8vA3 GLN 48 HG2 0.04 0.26 0.16 -0.04 2.40 2.82 2d8vA3 GLN 48 HG3 0.03 -0.05 0.07 -0.04 2.39 2.40 2d8vA3 GLN 48 HE21 0.08 0.08 -0.38 -0.04 6.97 6.71 2d8vA3 GLN 48 HE22 0.07 -0.00 -0.21 -0.04 7.69 7.51 2d8vA3 THR 49 H 0.08 0.20 0.23 -0.55 8.28 8.23 2d8vA3 THR 49 HA -0.01 0.34 0.80 -0.75 4.39 4.77 2d8vA3 THR 49 HB -0.19 -0.07 0.00 -0.04 4.32 4.02 2d8vA3 THR 49 HG23 -0.29 -0.05 -0.26 -0.04 1.22 0.59 2d8vA3 SER 50 H -0.04 -0.01 0.26 -0.55 8.46 8.12 2d8vA3 SER 50 HA 0.00 0.20 0.71 -0.75 4.49 4.65 2d8vA3 SER 50 HB2 0.03 -0.03 -0.05 -0.04 3.95 3.86 2d8vA3 SER 50 HB3 0.04 0.07 -0.04 -0.04 3.93 3.96 2d8vA3 PRO 51 HA 0.02 0.20 0.53 -0.51 4.44 4.68 2d8vA3 PRO 51 HB2 -0.01 0.04 0.16 -0.04 2.28 2.43 2d8vA3 PRO 51 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 2d8vA3 PRO 51 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 2d8vA3 PRO 51 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 2d8vA3 PRO 51 HD2 0.02 0.11 0.19 -0.04 3.68 3.95 2d8vA3 PRO 51 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 2d8vA3 TYR 52 H 0.13 0.27 0.16 -0.55 8.29 8.29 2d8vA3 TYR 52 HA 0.02 0.14 0.66 -0.75 4.56 4.62 2d8vA3 TYR 52 HB2 -0.01 -0.02 -0.20 -0.04 3.06 2.78 2d8vA3 TYR 52 HB3 -0.01 -0.07 -0.34 -0.04 2.98 2.51 2d8vA3 TYR 52 HD2 -0.01 0.00 -0.26 -0.04 7.15 6.84 2d8vA3 TYR 52 HE2 -0.05 0.02 -0.07 -0.04 6.85 6.71 2d8vA3 HIS 53 H -0.84 0.17 0.07 -0.55 8.41 7.26 2d8vA3 HIS 53 HA -0.11 0.24 0.86 -0.75 4.63 4.86 2d8vA3 HIS 53 HB2 -0.12 0.01 -0.19 -0.04 3.26 2.92 2d8vA3 HIS 53 HB3 -0.21 -0.03 0.13 -0.04 3.20 3.05 2d8vA3 HIS 53 HD2 -0.02 0.04 0.11 -0.04 6.97 7.05 2d8vA3 HIS 53 HE1 -0.04 -0.04 0.02 -0.04 7.75 7.65 2d8vA3 PRO 54 HA -0.15 0.11 0.44 -0.51 4.44 4.34 2d8vA3 PRO 54 HB2 -0.13 -0.08 0.06 -0.04 2.28 2.09 2d8vA3 PRO 54 HB3 0.04 0.28 0.16 -0.04 2.02 2.46 2d8vA3 PRO 54 HG2 -0.16 -0.07 0.02 -0.04 2.03 1.77 2d8vA3 PRO 54 HG3 0.04 -0.12 0.11 -0.04 2.03 2.02 2d8vA3 PRO 54 HD2 -0.14 0.08 0.26 -0.04 3.68 3.84 2d8vA3 PRO 54 HD3 0.12 0.32 0.15 -0.04 3.65 4.21 2d8vA3 ARG 55 H -0.16 0.13 0.09 -0.55 8.46 7.97 2d8vA3 ARG 55 HA -0.15 0.18 0.56 -0.75 4.34 4.18 2d8vA3 ARG 55 HB2 -0.09 0.04 0.15 -0.04 1.90 1.96 2d8vA3 ARG 55 HB3 -0.11 0.01 0.11 -0.04 1.80 1.77 2d8vA3 ARG 55 HG2 -0.16 -0.04 0.09 -0.04 1.67 1.52 2d8vA3 ARG 55 HG3 -0.13 0.01 -0.02 -0.04 1.67 1.48 2d8vA3 ARG 55 HD2 -0.12 0.01 0.02 -0.04 3.22 3.09 2d8vA3 ARG 55 HD3 -0.08 0.02 0.04 -0.04 3.22 3.17 2d8vA3 ARG 56 H -0.32 0.46 -0.61 -0.55 8.46 7.44 2d8vA3 ARG 56 HA -0.10 -0.03 0.28 -0.75 4.34 3.73 2d8vA3 ARG 56 HB2 -0.01 0.00 0.18 -0.04 1.90 2.03 2d8vA3 ARG 56 HB3 -0.03 0.02 0.05 -0.04 1.80 1.79 2d8vA3 ARG 56 HG2 -0.03 -0.05 -0.31 -0.04 1.67 1.23 2d8vA3 ARG 56 HG3 -0.03 0.28 -0.06 -0.04 1.67 1.82 2d8vA3 ARG 56 HD2 0.02 0.02 0.08 -0.04 3.22 3.29 2d8vA3 ARG 56 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 2d8vA3 PRO 57 HA -0.03 0.16 0.33 -0.51 4.44 4.40 2d8vA3 PRO 57 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 2d8vA3 PRO 57 HB3 -0.22 0.01 0.02 -0.04 2.02 1.80 2d8vA3 PRO 57 HG2 0.12 0.08 -0.13 -0.04 2.03 2.06 2d8vA3 PRO 57 HG3 -0.17 -0.04 -0.12 -0.04 2.03 1.66 2d8vA3 PRO 57 HD2 -0.07 0.07 -0.05 -0.04 3.68 3.58 2d8vA3 PRO 57 HD3 -0.14 -0.09 -0.51 -0.04 3.65 2.87 2d8vA3 CYS 58 H 0.02 -0.03 -0.97 -0.55 8.50 6.97 2d8vA3 CYS 58 HA 0.08 0.06 0.54 -0.75 4.58 4.51 2d8vA3 CYS 58 HB2 0.04 -0.04 0.04 -0.04 2.97 2.97 2d8vA3 CYS 58 HB3 -0.02 0.05 0.08 -0.04 2.97 3.04 2d8vA3 GLN 59 H 0.03 0.16 0.14 -0.55 8.47 8.26 2d8vA3 GLN 59 HA -0.04 0.24 0.78 -0.75 4.36 4.59 2d8vA3 GLN 59 HB2 0.06 0.09 0.06 -0.04 2.15 2.32 2d8vA3 GLN 59 HB3 0.04 -0.03 0.21 -0.04 2.02 2.19 2d8vA3 GLN 59 HG2 0.08 0.05 0.04 -0.04 2.40 2.53 2d8vA3 GLN 59 HG3 0.06 -0.01 0.05 -0.04 2.39 2.45 2d8vA3 GLN 59 HE21 0.24 0.05 -0.07 -0.04 6.97 7.15 2d8vA3 GLN 59 HE22 0.16 -0.05 0.01 -0.04 7.69 7.77 2d8vA3 GLU 60 H -0.16 0.22 -0.46 -0.55 8.60 7.66 2d8vA3 GLU 60 HA -0.05 0.15 0.91 -0.75 4.29 4.54 2d8vA3 GLU 60 HB2 -0.04 -0.06 -0.04 -0.04 2.09 1.91 2d8vA3 GLU 60 HB3 -0.07 0.03 0.02 -0.04 1.99 1.92 2d8vA3 GLU 60 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.13 2d8vA3 GLU 60 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.31 2d8vA3 HIS 61 H 0.04 0.12 0.15 -0.55 8.41 8.16 2d8vA3 HIS 61 HA 0.01 0.21 0.90 -0.75 4.63 4.99 2d8vA3 HIS 61 HB2 0.01 -0.01 0.07 -0.04 3.26 3.29 2d8vA3 HIS 61 HB3 0.01 -0.01 -0.02 -0.04 3.20 3.14 2d8vA3 HIS 61 HD2 0.02 0.02 -0.17 -0.04 6.97 6.79 2d8vA3 HIS 61 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2d8vA3 SER 62 H 0.10 0.19 0.25 -0.55 8.46 8.46 2d8vA3 SER 62 HA 0.04 0.10 0.48 -0.75 4.49 4.36 2d8vA3 SER 62 HB2 0.05 0.17 -0.15 -0.04 3.95 3.98 2d8vA3 SER 62 HB3 0.05 -0.01 -0.08 -0.04 3.93 3.84 2d8vA3 GLY 63 H 0.02 0.10 0.05 -0.55 8.43 8.05 2d8vA3 GLY 63 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 2d8vA3 GLY 63 HA3 0.02 0.23 0.90 -0.51 4.01 4.66 2d8vA3 PRO 64 HA 0.01 0.03 0.45 -0.51 4.44 4.42 2d8vA3 PRO 64 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 2d8vA3 PRO 64 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 2d8vA3 PRO 64 HG2 0.01 0.04 0.16 -0.04 2.03 2.20 2d8vA3 PRO 64 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 2d8vA3 PRO 64 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 2d8vA3 PRO 64 HD3 0.01 0.10 0.18 -0.04 3.65 3.90 2d8vA3 SER 65 H 0.00 0.16 0.17 -0.55 8.46 8.25 2d8vA3 SER 65 HA 0.00 0.13 0.56 -0.75 4.49 4.43 2d8vA3 SER 65 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 2d8vA3 SER 65 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2d8vA3 SER 66 H 0.00 0.38 0.22 -0.55 8.46 8.51 2d8vA3 SER 66 HA -0.00 0.16 0.90 -0.75 4.49 4.80 2d8vA3 SER 66 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2d8vA3 SER 66 HB3 0.00 -0.00 -0.13 -0.04 3.93 3.75 2d8vA3 GLY 67 H -0.00 0.16 0.05 -0.55 8.43 8.08 2d8vA3 GLY 67 HA2 -0.00 0.04 0.19 -0.51 4.01 3.73 2d8vA3 GLY 67 HA3 -0.00 0.15 0.32 -0.51 4.01 3.97