============================================================================= 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 -10.108 -7.531 11.119 -99.200 -91.000 TRP6 10 1.020 -12.249 -8.516 11.009 -99.200 -91.000 TYR 30 0.840 -0.931 0.056 11.184 -99.200 -91.000 PHE 35 1.000 -0.702 5.219 7.617 -99.200 -91.000 HIS 39 0.900 2.163 3.606 10.853 -99.200 -91.000 PHE 42 1.000 9.121 5.148 14.396 -99.200 -91.000 HIS 47 0.900 7.124 2.677 9.003 -99.200 -91.000 TYR 52 0.840 -5.734 -5.082 1.656 -99.200 -91.000 HIS 53 0.900 -9.730 -3.282 -3.522 -99.200 -91.000 HIS 61 0.900 -22.056 3.956 1.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8vA16 GLY 1 HA2 0.00 0.03 0.22 -0.51 4.01 3.76 2d8vA16 GLY 1 HA3 0.01 0.02 0.19 -0.51 4.01 3.72 2d8vA16 SER 2 H 0.01 0.15 -0.01 -0.55 8.46 8.07 2d8vA16 SER 2 HA 0.01 0.19 0.62 -0.75 4.49 4.55 2d8vA16 SER 2 HB2 0.02 0.01 -0.02 -0.04 3.95 3.91 2d8vA16 SER 2 HB3 0.02 0.05 0.10 -0.04 3.93 4.05 2d8vA16 SER 3 H 0.01 0.32 -0.78 -0.55 8.46 7.46 2d8vA16 SER 3 HA 0.01 0.00 0.23 -0.75 4.49 3.97 2d8vA16 SER 3 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 2d8vA16 SER 3 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 2d8vA16 GLY 4 H 0.01 -0.11 -0.56 -0.55 8.43 7.23 2d8vA16 GLY 4 HA2 0.01 -0.06 0.24 -0.51 4.01 3.68 2d8vA16 GLY 4 HA3 0.01 0.23 0.64 -0.51 4.01 4.38 2d8vA16 SER 5 H 0.01 0.05 0.07 -0.55 8.46 8.04 2d8vA16 SER 5 HA 0.03 0.13 0.37 -0.75 4.49 4.27 2d8vA16 SER 5 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 2d8vA16 SER 5 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 2d8vA16 SER 6 H 0.00 -0.05 -0.11 -0.55 8.46 7.76 2d8vA16 SER 6 HA -0.01 -0.06 0.28 -0.75 4.49 3.95 2d8vA16 SER 6 HB2 -0.01 -0.06 0.13 -0.04 3.95 3.97 2d8vA16 SER 6 HB3 -0.00 -0.05 -0.18 -0.04 3.93 3.66 2d8vA16 GLY 7 H -0.01 -0.12 -0.23 -0.55 8.43 7.51 2d8vA16 GLY 7 HA2 -0.04 -0.08 0.33 -0.51 4.01 3.70 2d8vA16 GLY 7 HA3 -0.05 0.09 0.32 -0.51 4.01 3.86 2d8vA16 LEU 8 H -0.07 0.15 0.19 -0.55 8.37 8.09 2d8vA16 LEU 8 HA -0.12 0.24 0.67 -0.75 4.35 4.38 2d8vA16 LEU 8 HB2 0.14 -0.07 -0.12 -0.04 1.64 1.55 2d8vA16 LEU 8 HB3 0.04 -0.15 0.00 -0.04 1.64 1.49 2d8vA16 LEU 8 HG 0.08 0.33 -0.36 -0.04 1.64 1.64 2d8vA16 LEU 8 HD13 0.31 -0.03 -0.10 -0.04 0.93 1.07 2d8vA16 LEU 8 HD23 0.16 -0.00 0.09 -0.04 0.89 1.09 2d8vA16 PRO 9 HA -0.13 0.08 0.45 -0.51 4.44 4.33 2d8vA16 PRO 9 HB2 -0.40 0.04 -0.01 -0.04 2.28 1.87 2d8vA16 PRO 9 HB3 -0.30 0.02 0.12 -0.04 2.02 1.82 2d8vA16 PRO 9 HG2 -1.90 0.02 0.06 -0.04 2.03 0.16 2d8vA16 PRO 9 HG3 -0.78 0.07 0.08 -0.04 2.03 1.36 2d8vA16 PRO 9 HD2 -0.77 0.12 0.23 -0.04 3.68 3.21 2d8vA16 PRO 9 HD3 -0.38 0.20 0.18 -0.04 3.65 3.60 2d8vA16 TRP 10 H -0.69 0.12 -0.24 -0.55 7.97 6.61 2d8vA16 TRP 10 HA 0.02 -0.02 0.73 -0.75 4.62 4.60 2d8vA16 TRP 10 HB2 -0.01 -0.36 -0.46 -0.04 3.23 2.36 2d8vA16 TRP 10 HB3 0.01 0.21 -0.40 -0.04 3.23 3.01 2d8vA16 TRP 10 HD1 -0.03 -0.04 -0.29 -0.04 7.22 6.81 2d8vA16 TRP 10 HE1 -0.02 0.03 -0.02 -0.04 10.20 10.15 2d8vA16 TRP 10 HE3 0.00 0.07 -0.07 -0.04 7.59 7.55 2d8vA16 TRP 10 HZ2 -0.01 -0.01 0.02 -0.04 7.44 7.40 2d8vA16 TRP 10 HZ3 -0.00 0.00 0.02 -0.04 7.13 7.11 2d8vA16 TRP 10 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.14 2d8vA16 CYS 11 H 0.23 -0.05 -0.13 -0.55 8.50 7.99 2d8vA16 CYS 11 HA -0.01 0.35 0.25 -0.75 4.58 4.42 2d8vA16 CYS 11 HB2 0.09 0.13 -0.06 -0.04 2.97 3.09 2d8vA16 CYS 11 HB3 0.05 -0.33 0.21 -0.04 2.97 2.86 2d8vA16 CYS 12 H -0.23 0.71 0.37 -0.55 8.50 8.80 2d8vA16 CYS 12 HA 0.01 0.15 0.33 -0.75 4.58 4.32 2d8vA16 CYS 12 HB2 -0.18 0.03 0.19 -0.04 2.97 2.97 2d8vA16 CYS 12 HB3 -0.36 -0.05 0.05 -0.04 2.97 2.56 2d8vA16 ILE 13 H -0.04 -0.24 -0.78 -0.55 8.25 6.64 2d8vA16 ILE 13 HA 0.03 0.27 0.74 -0.75 4.18 4.47 2d8vA16 ILE 13 HB 0.12 -0.28 0.15 -0.04 1.89 1.83 2d8vA16 ILE 13 HG12 0.12 -0.04 -0.14 -0.04 1.49 1.39 2d8vA16 ILE 13 HG13 0.47 -0.10 -0.01 -0.04 1.21 1.53 2d8vA16 ILE 13 HG23 0.08 0.03 -0.08 -0.04 0.93 0.92 2d8vA16 ILE 13 HD13 0.23 0.05 -0.03 -0.04 0.88 1.09 2d8vA16 CYS 14 H 0.02 -0.17 0.08 -0.55 8.50 7.88 2d8vA16 CYS 14 HA -0.05 0.27 0.70 -0.75 4.58 4.76 2d8vA16 CYS 14 HB2 -0.05 0.11 0.01 -0.04 2.97 3.00 2d8vA16 CYS 14 HB3 -0.00 0.04 0.07 -0.04 2.97 3.03 2d8vA16 ASN 15 H -0.03 -0.15 0.06 -0.55 8.53 7.86 2d8vA16 ASN 15 HA -0.09 0.02 0.06 -0.75 4.76 4.00 2d8vA16 ASN 15 HB2 -0.61 0.17 0.27 -0.04 2.88 2.67 2d8vA16 ASN 15 HB3 -1.12 -0.05 0.04 -0.04 2.79 1.62 2d8vA16 ASN 15 HD21 0.08 0.07 -0.24 -0.04 7.03 6.90 2d8vA16 ASN 15 HD22 -0.01 0.08 -0.37 -0.04 7.74 7.40 2d8vA16 GLU 16 H -0.03 -0.20 -0.09 -0.55 8.60 7.73 2d8vA16 GLU 16 HA -0.14 0.31 0.73 -0.75 4.29 4.43 2d8vA16 GLU 16 HB2 0.01 -0.21 0.12 -0.04 2.09 1.97 2d8vA16 GLU 16 HB3 0.00 0.11 -0.03 -0.04 1.99 2.04 2d8vA16 GLU 16 HG2 -0.11 0.05 -0.30 -0.04 2.34 1.94 2d8vA16 GLU 16 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.18 2d8vA16 ASP 17 H 0.10 -0.07 0.03 -0.55 8.40 7.91 2d8vA16 ASP 17 HA 0.21 0.19 0.54 -0.75 4.63 4.81 2d8vA16 ASP 17 HB2 0.08 -0.10 -0.06 -0.04 2.71 2.59 2d8vA16 ASP 17 HB3 0.09 0.09 -0.02 -0.04 2.70 2.82 2d8vA16 ALA 18 H 0.19 0.27 0.14 -0.55 8.40 8.45 2d8vA16 ALA 18 HA 0.10 -0.09 0.40 -0.75 4.34 3.99 2d8vA16 ALA 18 HB3 0.10 -0.02 -0.25 -0.04 1.41 1.19 2d8vA16 THR 19 H 0.07 0.29 0.47 -0.55 8.28 8.55 2d8vA16 THR 19 HA 0.09 0.48 1.00 -0.75 4.39 5.22 2d8vA16 THR 19 HB 0.06 0.06 0.02 -0.04 4.32 4.41 2d8vA16 THR 19 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 2d8vA16 LEU 20 H 0.02 0.29 0.33 -0.55 8.37 8.46 2d8vA16 LEU 20 HA -0.05 0.38 0.97 -0.75 4.35 4.90 2d8vA16 LEU 20 HB2 -0.44 -0.12 -0.03 -0.04 1.64 1.00 2d8vA16 LEU 20 HB3 -0.44 -0.04 0.03 -0.04 1.64 1.14 2d8vA16 LEU 20 HG -0.09 -0.15 -0.70 -0.04 1.64 0.67 2d8vA16 LEU 20 HD13 -0.41 -0.01 -0.24 -0.04 0.93 0.22 2d8vA16 LEU 20 HD23 -0.09 0.06 -0.10 -0.04 0.89 0.72 2d8vA16 ARG 21 H -0.07 0.25 0.28 -0.55 8.46 8.37 2d8vA16 ARG 21 HA -0.10 0.25 0.83 -0.75 4.34 4.57 2d8vA16 ARG 21 HB2 -0.20 0.07 -0.13 -0.04 1.90 1.60 2d8vA16 ARG 21 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 2d8vA16 ARG 21 HG2 -0.05 -0.06 -0.62 -0.04 1.67 0.90 2d8vA16 ARG 21 HG3 -0.14 0.20 -0.17 -0.04 1.67 1.52 2d8vA16 ARG 21 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.06 2d8vA16 ARG 21 HD3 0.00 0.01 -0.10 -0.04 3.22 3.08 2d8vA16 CYS 22 H 0.03 0.75 0.06 -0.55 8.50 8.79 2d8vA16 CYS 22 HA 0.04 0.10 0.38 -0.75 4.58 4.35 2d8vA16 CYS 22 HB2 0.06 0.04 0.01 -0.04 2.97 3.04 2d8vA16 CYS 22 HB3 0.22 0.02 0.08 -0.04 2.97 3.25 2d8vA16 ALA 23 H 0.04 0.55 0.17 -0.55 8.40 8.62 2d8vA16 ALA 23 HA 0.00 0.08 0.57 -0.75 4.34 4.24 2d8vA16 ALA 23 HB3 0.01 0.05 0.17 -0.04 1.41 1.60 2d8vA16 GLY 24 H -0.03 0.08 0.01 -0.55 8.43 7.95 2d8vA16 GLY 24 HA2 -0.14 0.18 0.44 -0.51 4.01 3.98 2d8vA16 GLY 24 HA3 -0.51 0.02 0.27 -0.51 4.01 3.28 2d8vA16 CYS 25 H 0.06 0.03 -0.77 -0.55 8.50 7.27 2d8vA16 CYS 25 HA 0.11 0.26 0.74 -0.75 4.58 4.93 2d8vA16 CYS 25 HB2 0.28 -0.05 -0.01 -0.04 2.97 3.15 2d8vA16 CYS 25 HB3 0.24 0.03 0.15 -0.04 2.97 3.35 2d8vA16 ASP 26 H 0.01 0.30 -0.54 -0.55 8.40 7.63 2d8vA16 ASP 26 HA -0.00 0.08 0.27 -0.75 4.63 4.23 2d8vA16 ASP 26 HB2 0.01 -0.02 -0.14 -0.04 2.71 2.52 2d8vA16 ASP 26 HB3 0.01 0.21 0.10 -0.04 2.70 2.98 2d8vA16 GLY 27 H 0.01 0.10 -0.02 -0.55 8.43 7.97 2d8vA16 GLY 27 HA2 -0.03 0.03 0.02 -0.51 4.01 3.51 2d8vA16 GLY 27 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 2d8vA16 ASP 28 H 0.04 0.05 -0.52 -0.55 8.40 7.42 2d8vA16 ASP 28 HA -0.09 0.06 0.42 -0.75 4.63 4.26 2d8vA16 ASP 28 HB2 0.08 0.41 0.10 -0.04 2.71 3.26 2d8vA16 ASP 28 HB3 0.25 -0.18 0.03 -0.04 2.70 2.75 2d8vA16 LEU 29 H -0.19 0.18 0.26 -0.55 8.37 8.07 2d8vA16 LEU 29 HA -0.14 0.30 0.85 -0.75 4.35 4.61 2d8vA16 LEU 29 HB2 -0.13 0.05 0.05 -0.04 1.64 1.57 2d8vA16 LEU 29 HB3 -0.10 -0.03 -0.04 -0.04 1.64 1.43 2d8vA16 LEU 29 HG -0.30 0.00 0.16 -0.04 1.64 1.46 2d8vA16 LEU 29 HD13 -0.33 0.00 0.01 -0.04 0.93 0.57 2d8vA16 LEU 29 HD23 -0.78 -0.01 -0.09 -0.04 0.89 -0.03 2d8vA16 TYR 30 H -0.00 0.81 0.41 -0.55 8.29 8.95 2d8vA16 TYR 30 HA 0.05 -0.01 0.98 -0.75 4.56 4.83 2d8vA16 TYR 30 HB2 -0.21 0.08 0.01 -0.04 3.06 2.90 2d8vA16 TYR 30 HB3 0.12 -0.07 0.07 -0.04 2.98 3.06 2d8vA16 TYR 30 HD2 0.06 -0.04 -0.12 -0.04 7.15 7.01 2d8vA16 TYR 30 HE2 0.15 0.02 -0.09 -0.04 6.85 6.89 2d8vA16 CYS 31 H 0.28 0.01 0.19 -0.55 8.50 8.42 2d8vA16 CYS 31 HA 0.09 0.25 1.01 -0.75 4.58 5.17 2d8vA16 CYS 31 HB2 0.10 0.06 0.31 -0.04 2.97 3.40 2d8vA16 CYS 31 HB3 0.10 0.05 0.13 -0.04 2.97 3.21 2d8vA16 ALA 32 H 0.09 0.29 0.22 -0.55 8.40 8.45 2d8vA16 ALA 32 HA 0.15 0.18 0.57 -0.75 4.34 4.49 2d8vA16 ALA 32 HB3 0.08 0.06 0.13 -0.04 1.41 1.64 2d8vA16 ARG 33 H 0.13 -0.10 -0.27 -0.55 8.46 7.67 2d8vA16 ARG 33 HA 0.08 0.36 0.84 -0.75 4.34 4.87 2d8vA16 ARG 33 HB2 0.06 0.18 0.04 -0.04 1.90 2.14 2d8vA16 ARG 33 HB3 0.08 -0.22 0.20 -0.04 1.80 1.82 2d8vA16 ARG 33 HG2 0.05 0.05 -0.08 -0.04 1.67 1.65 2d8vA16 ARG 33 HG3 0.04 0.10 -0.00 -0.04 1.67 1.77 2d8vA16 ARG 33 HD2 0.06 -0.10 0.03 -0.04 3.22 3.17 2d8vA16 ARG 33 HD3 0.06 -0.02 -0.34 -0.04 3.22 2.88 2d8vA16 CYS 34 H 0.13 0.12 0.11 -0.55 8.50 8.30 2d8vA16 CYS 34 HA 0.10 0.16 0.32 -0.75 4.58 4.40 2d8vA16 CYS 34 HB2 0.32 -0.14 0.08 -0.04 2.97 3.19 2d8vA16 CYS 34 HB3 0.23 0.13 0.10 -0.04 2.97 3.39 2d8vA16 PHE 35 H 0.28 -0.04 -0.93 -0.55 8.34 7.10 2d8vA16 PHE 35 HA 0.04 0.06 0.57 -0.75 4.62 4.54 2d8vA16 PHE 35 HB2 0.07 -0.10 0.04 -0.04 3.15 3.11 2d8vA16 PHE 35 HB3 0.04 0.07 0.07 -0.04 3.06 3.20 2d8vA16 PHE 35 HD2 -0.39 -0.02 -0.07 -0.04 7.28 6.75 2d8vA16 PHE 35 HE2 -0.34 -0.00 -0.06 -0.04 7.38 6.93 2d8vA16 PHE 35 HZ -0.06 0.07 -0.03 -0.04 7.32 7.26 2d8vA16 ARG 36 H 0.19 0.12 -0.23 -0.55 8.46 7.99 2d8vA16 ARG 36 HA -0.11 0.11 0.23 -0.75 4.34 3.82 2d8vA16 ARG 36 HB2 0.03 -0.00 0.10 -0.04 1.90 1.98 2d8vA16 ARG 36 HB3 0.12 0.01 0.13 -0.04 1.80 2.01 2d8vA16 ARG 36 HG2 0.07 -0.04 0.20 -0.04 1.67 1.86 2d8vA16 ARG 36 HG3 0.03 -0.04 -0.31 -0.04 1.67 1.30 2d8vA16 ARG 36 HD2 0.07 0.05 0.15 -0.04 3.22 3.45 2d8vA16 ARG 36 HD3 0.05 -0.10 0.07 -0.04 3.22 3.20 2d8vA16 GLU 37 H 0.02 0.34 -0.70 -0.55 8.60 7.71 2d8vA16 GLU 37 HA -0.02 0.16 0.58 -0.75 4.29 4.26 2d8vA16 GLU 37 HB2 -0.00 -0.00 -0.05 -0.04 2.09 2.00 2d8vA16 GLU 37 HB3 0.03 0.02 -0.18 -0.04 1.99 1.81 2d8vA16 GLU 37 HG2 0.03 -0.12 -0.14 -0.04 2.34 2.07 2d8vA16 GLU 37 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2d8vA16 GLY 38 H -0.06 0.26 -0.17 -0.55 8.43 7.91 2d8vA16 GLY 38 HA2 -0.14 0.16 0.82 -0.51 4.01 4.35 2d8vA16 GLY 38 HA3 -0.19 0.04 0.36 -0.51 4.01 3.71 2d8vA16 HIS 39 H -0.22 0.40 0.23 -0.55 8.41 8.27 2d8vA16 HIS 39 HA -0.31 -0.03 0.57 -0.75 4.63 4.10 2d8vA16 HIS 39 HB2 -1.42 0.09 0.18 -0.04 3.26 2.08 2d8vA16 HIS 39 HB3 -0.92 -0.01 0.19 -0.04 3.20 2.42 2d8vA16 HIS 39 HD2 -0.46 0.02 0.10 -0.04 6.97 6.59 2d8vA16 HIS 39 HE1 0.00 -0.01 -0.07 -0.04 7.75 7.63 2d8vA16 ASP 40 H -0.17 0.31 -0.95 -0.55 8.40 7.04 2d8vA16 ASP 40 HA -0.12 0.17 0.75 -0.75 4.63 4.67 2d8vA16 ASP 40 HB2 -0.11 0.00 -0.16 -0.04 2.71 2.40 2d8vA16 ASP 40 HB3 -0.08 0.08 -0.21 -0.04 2.70 2.44 2d8vA16 ASN 41 H -0.09 -0.03 0.09 -0.55 8.53 7.96 2d8vA16 ASN 41 HA -0.04 0.22 0.90 -0.75 4.76 5.09 2d8vA16 ASN 41 HB2 -0.02 -0.00 0.08 -0.04 2.88 2.90 2d8vA16 ASN 41 HB3 -0.04 0.06 -0.10 -0.04 2.79 2.66 2d8vA16 ASN 41 HD21 0.05 -0.04 0.00 -0.04 7.03 7.00 2d8vA16 ASN 41 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 2d8vA16 PHE 42 H 0.03 0.11 0.22 -0.55 8.34 8.15 2d8vA16 PHE 42 HA -0.10 0.12 0.35 -0.75 4.62 4.24 2d8vA16 PHE 42 HB2 -0.23 0.11 0.18 -0.04 3.15 3.18 2d8vA16 PHE 42 HB3 -0.29 -0.05 0.01 -0.04 3.06 2.69 2d8vA16 PHE 42 HD2 -0.19 0.02 -0.00 -0.04 7.28 7.06 2d8vA16 PHE 42 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 2d8vA16 PHE 42 HZ 0.01 0.04 0.01 -0.04 7.32 7.34 2d8vA16 ASP 43 H -1.26 0.16 0.10 -0.55 8.40 6.85 2d8vA16 ASP 43 HA -0.17 0.22 0.54 -0.75 4.63 4.47 2d8vA16 ASP 43 HB2 -0.48 0.00 0.17 -0.04 2.71 2.35 2d8vA16 ASP 43 HB3 -0.12 -0.02 0.23 -0.04 2.70 2.76 2d8vA16 LEU 44 H -0.05 0.59 -0.97 -0.55 8.37 7.40 2d8vA16 LEU 44 HA 0.04 -0.07 0.29 -0.75 4.35 3.86 2d8vA16 LEU 44 HB2 -0.03 0.10 -0.14 -0.04 1.64 1.54 2d8vA16 LEU 44 HB3 0.03 0.09 0.02 -0.04 1.64 1.73 2d8vA16 LEU 44 HG -0.15 0.28 -0.03 -0.04 1.64 1.70 2d8vA16 LEU 44 HD13 -0.18 -0.06 -0.09 -0.04 0.93 0.57 2d8vA16 LEU 44 HD23 -0.09 -0.01 -0.40 -0.04 0.89 0.35 2d8vA16 LYS 45 H 0.01 0.04 -0.87 -0.55 8.42 7.04 2d8vA16 LYS 45 HA 0.03 0.07 0.22 -0.75 4.32 3.88 2d8vA16 LYS 45 HB2 0.01 0.02 0.02 -0.04 1.87 1.88 2d8vA16 LYS 45 HB3 -0.00 0.01 0.03 -0.04 1.79 1.78 2d8vA16 LYS 45 HG2 -0.03 -0.11 -0.03 -0.04 1.46 1.25 2d8vA16 LYS 45 HG3 0.02 0.05 -0.16 -0.04 1.46 1.34 2d8vA16 LYS 45 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 2d8vA16 LYS 45 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.60 2d8vA16 LYS 45 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2d8vA16 LYS 45 HE3 -0.06 -0.03 0.01 -0.04 2.99 2.87 2d8vA16 GLU 46 H 0.14 0.24 -0.67 -0.55 8.60 7.77 2d8vA16 GLU 46 HA 0.06 0.20 0.85 -0.75 4.29 4.64 2d8vA16 GLU 46 HB2 0.13 0.01 0.06 -0.04 2.09 2.25 2d8vA16 GLU 46 HB3 0.03 -0.04 0.01 -0.04 1.99 1.96 2d8vA16 GLU 46 HG2 0.03 0.05 -0.07 -0.04 2.34 2.31 2d8vA16 GLU 46 HG3 0.04 -0.02 -0.11 -0.04 2.34 2.20 2d8vA16 HIS 47 H 0.39 0.01 -0.01 -0.55 8.41 8.25 2d8vA16 HIS 47 HA 0.10 -0.14 0.44 -0.75 4.63 4.27 2d8vA16 HIS 47 HB2 0.16 0.06 0.24 -0.04 3.26 3.68 2d8vA16 HIS 47 HB3 0.17 -0.08 0.05 -0.04 3.20 3.30 2d8vA16 HIS 47 HD2 0.14 0.10 -0.07 -0.04 6.97 7.10 2d8vA16 HIS 47 HE1 0.16 0.06 -0.15 -0.04 7.75 7.79 2d8vA16 GLN 48 H 0.06 0.21 0.45 -0.55 8.47 8.64 2d8vA16 GLN 48 HA 0.10 0.13 0.64 -0.75 4.36 4.47 2d8vA16 GLN 48 HB2 0.04 -0.11 0.26 -0.04 2.15 2.30 2d8vA16 GLN 48 HB3 0.04 0.07 0.07 -0.04 2.02 2.17 2d8vA16 GLN 48 HG2 0.04 0.26 0.15 -0.04 2.40 2.82 2d8vA16 GLN 48 HG3 0.03 -0.05 0.07 -0.04 2.39 2.40 2d8vA16 GLN 48 HE21 0.08 0.05 -0.57 -0.04 6.97 6.49 2d8vA16 GLN 48 HE22 0.07 0.02 -0.25 -0.04 7.69 7.49 2d8vA16 THR 49 H 0.10 0.20 0.21 -0.55 8.28 8.24 2d8vA16 THR 49 HA -0.00 0.34 0.75 -0.75 4.39 4.72 2d8vA16 THR 49 HB -0.18 -0.06 0.00 -0.04 4.32 4.04 2d8vA16 THR 49 HG23 -0.37 -0.01 -0.29 -0.04 1.22 0.51 2d8vA16 SER 50 H -0.05 -0.06 0.24 -0.55 8.46 8.04 2d8vA16 SER 50 HA 0.02 0.19 0.67 -0.75 4.49 4.61 2d8vA16 SER 50 HB2 0.04 0.05 0.04 -0.04 3.95 4.04 2d8vA16 SER 50 HB3 0.02 0.07 -0.28 -0.04 3.93 3.70 2d8vA16 PRO 51 HA 0.03 0.23 0.53 -0.51 4.44 4.72 2d8vA16 PRO 51 HB2 0.00 0.04 0.16 -0.04 2.28 2.44 2d8vA16 PRO 51 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2d8vA16 PRO 51 HG2 0.02 0.03 0.13 -0.04 2.03 2.18 2d8vA16 PRO 51 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2d8vA16 PRO 51 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 2d8vA16 PRO 51 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 2d8vA16 TYR 52 H 0.14 0.29 0.14 -0.55 8.29 8.30 2d8vA16 TYR 52 HA 0.07 0.08 0.56 -0.75 4.56 4.51 2d8vA16 TYR 52 HB2 -0.02 -0.03 -0.16 -0.04 3.06 2.81 2d8vA16 TYR 52 HB3 -0.02 -0.07 -0.26 -0.04 2.98 2.59 2d8vA16 TYR 52 HD2 -0.03 0.01 -0.20 -0.04 7.15 6.89 2d8vA16 TYR 52 HE2 -0.09 0.04 -0.04 -0.04 6.85 6.73 2d8vA16 HIS 53 H -0.53 0.13 0.04 -0.55 8.41 7.51 2d8vA16 HIS 53 HA -0.20 0.26 0.90 -0.75 4.63 4.83 2d8vA16 HIS 53 HB2 -0.13 0.04 0.04 -0.04 3.26 3.18 2d8vA16 HIS 53 HB3 -0.11 0.01 -0.15 -0.04 3.20 2.90 2d8vA16 HIS 53 HD2 -0.17 0.05 0.09 -0.04 6.97 6.90 2d8vA16 HIS 53 HE1 -0.08 -0.04 0.01 -0.04 7.75 7.61 2d8vA16 PRO 54 HA -0.39 0.01 0.42 -0.51 4.44 3.97 2d8vA16 PRO 54 HB2 -0.08 0.05 0.03 -0.04 2.28 2.23 2d8vA16 PRO 54 HB3 0.11 0.02 0.14 -0.04 2.02 2.25 2d8vA16 PRO 54 HG2 -0.01 0.01 -0.01 -0.04 2.03 1.98 2d8vA16 PRO 54 HG3 0.11 0.15 0.12 -0.04 2.03 2.36 2d8vA16 PRO 54 HD2 -0.04 0.12 0.21 -0.04 3.68 3.93 2d8vA16 PRO 54 HD3 -0.03 0.13 -0.07 -0.04 3.65 3.63 2d8vA16 ARG 55 H -0.15 0.06 0.12 -0.55 8.46 7.94 2d8vA16 ARG 55 HA -0.10 -0.02 0.36 -0.75 4.34 3.82 2d8vA16 ARG 55 HB2 -0.07 0.06 -0.05 -0.04 1.90 1.80 2d8vA16 ARG 55 HB3 -0.09 -0.02 0.11 -0.04 1.80 1.77 2d8vA16 ARG 55 HG2 -0.12 -0.04 0.10 -0.04 1.67 1.56 2d8vA16 ARG 55 HG3 -0.10 0.03 -0.00 -0.04 1.67 1.56 2d8vA16 ARG 55 HD2 -0.11 0.01 -0.02 -0.04 3.22 3.06 2d8vA16 ARG 55 HD3 -0.07 0.03 -0.05 -0.04 3.22 3.09 2d8vA16 ARG 56 H -0.04 0.03 0.14 -0.55 8.46 8.04 2d8vA16 ARG 56 HA -0.02 0.09 0.34 -0.75 4.34 4.00 2d8vA16 ARG 56 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.90 2d8vA16 ARG 56 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 2d8vA16 ARG 56 HG2 -0.00 0.05 0.06 -0.04 1.67 1.73 2d8vA16 ARG 56 HG3 -0.01 -0.02 0.13 -0.04 1.67 1.73 2d8vA16 ARG 56 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2d8vA16 ARG 56 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2d8vA16 PRO 57 HA 0.01 0.05 0.48 -0.51 4.44 4.48 2d8vA16 PRO 57 HB2 0.10 -0.01 0.01 -0.04 2.28 2.34 2d8vA16 PRO 57 HB3 0.06 0.01 0.10 -0.04 2.02 2.15 2d8vA16 PRO 57 HG2 0.03 -0.06 0.14 -0.04 2.03 2.10 2d8vA16 PRO 57 HG3 0.05 -0.00 0.06 -0.04 2.03 2.10 2d8vA16 PRO 57 HD2 -0.00 0.03 0.15 -0.04 3.68 3.82 2d8vA16 PRO 57 HD3 -0.02 0.29 -0.20 -0.04 3.65 3.68 2d8vA16 CYS 58 H 0.01 0.24 0.05 -0.55 8.50 8.25 2d8vA16 CYS 58 HA -0.00 0.14 0.70 -0.75 4.58 4.66 2d8vA16 CYS 58 HB2 0.03 0.05 -0.21 -0.04 2.97 2.80 2d8vA16 CYS 58 HB3 -0.00 0.08 -0.08 -0.04 2.97 2.92 2d8vA16 GLN 59 H -0.04 0.07 0.13 -0.55 8.47 8.08 2d8vA16 GLN 59 HA -0.11 0.19 0.72 -0.75 4.36 4.41 2d8vA16 GLN 59 HB2 -0.04 0.04 0.02 -0.04 2.15 2.13 2d8vA16 GLN 59 HB3 -0.04 -0.06 0.13 -0.04 2.02 2.01 2d8vA16 GLN 59 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.28 2d8vA16 GLN 59 HG3 -0.09 -0.01 -0.33 -0.04 2.39 1.93 2d8vA16 GLN 59 HE21 -0.19 0.03 0.11 -0.04 6.97 6.88 2d8vA16 GLN 59 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 2d8vA16 GLU 60 H -0.06 -0.04 0.09 -0.55 8.60 8.04 2d8vA16 GLU 60 HA -0.05 -0.01 0.39 -0.75 4.29 3.86 2d8vA16 GLU 60 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.08 2d8vA16 GLU 60 HB3 0.01 0.11 -0.01 -0.04 1.99 2.06 2d8vA16 GLU 60 HG2 -0.01 -0.08 0.10 -0.04 2.34 2.30 2d8vA16 GLU 60 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2d8vA16 HIS 61 H 0.11 0.04 0.20 -0.55 8.41 8.21 2d8vA16 HIS 61 HA 0.02 0.17 0.62 -0.75 4.63 4.68 2d8vA16 HIS 61 HB2 0.01 -0.05 0.06 -0.04 3.26 3.24 2d8vA16 HIS 61 HB3 0.01 -0.01 0.03 -0.04 3.20 3.18 2d8vA16 HIS 61 HD2 0.01 -0.01 0.00 -0.04 6.97 6.93 2d8vA16 HIS 61 HE1 0.01 -0.04 0.01 -0.04 7.75 7.68 2d8vA16 SER 62 H 0.10 0.22 0.09 -0.55 8.46 8.33 2d8vA16 SER 62 HA 0.05 0.08 0.81 -0.75 4.49 4.69 2d8vA16 SER 62 HB2 0.04 -0.02 0.04 -0.04 3.95 3.96 2d8vA16 SER 62 HB3 0.03 0.06 -0.02 -0.04 3.93 3.97 2d8vA16 GLY 63 H 0.04 0.11 0.09 -0.55 8.43 8.12 2d8vA16 GLY 63 HA2 0.04 0.10 0.42 -0.51 4.01 4.06 2d8vA16 GLY 63 HA3 0.03 -0.02 0.35 -0.51 4.01 3.86 2d8vA16 PRO 64 HA 0.04 0.09 0.41 -0.51 4.44 4.47 2d8vA16 PRO 64 HB2 0.03 0.01 0.07 -0.04 2.28 2.36 2d8vA16 PRO 64 HB3 0.04 0.00 0.13 -0.04 2.02 2.15 2d8vA16 PRO 64 HG2 0.02 0.02 -0.01 -0.04 2.03 2.02 2d8vA16 PRO 64 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 2d8vA16 PRO 64 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 2d8vA16 PRO 64 HD3 0.03 0.16 0.20 -0.04 3.65 4.01 2d8vA16 SER 65 H 0.02 -0.11 -0.88 -0.55 8.46 6.95 2d8vA16 SER 65 HA 0.02 -0.02 0.25 -0.75 4.49 3.98 2d8vA16 SER 65 HB2 0.01 0.01 0.08 -0.04 3.95 4.01 2d8vA16 SER 65 HB3 0.02 -0.07 0.04 -0.04 3.93 3.88 2d8vA16 SER 66 H 0.01 0.04 0.14 -0.55 8.46 8.10 2d8vA16 SER 66 HA 0.02 0.14 0.71 -0.75 4.49 4.61 2d8vA16 SER 66 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 2d8vA16 SER 66 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2d8vA16 GLY 67 H 0.01 0.05 0.05 -0.55 8.43 8.00 2d8vA16 GLY 67 HA2 0.00 0.03 0.17 -0.51 4.01 3.70 2d8vA16 GLY 67 HA3 0.01 0.22 0.55 -0.51 4.01 4.27