============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 1 0.840 -9.674 -43.051 -14.773 -99.200 -91.000 HIS 5 0.900 -13.406 -39.655 -7.007 -99.200 -91.000 TRP 13 1.040 -6.315 -46.825 -14.130 -99.200 -91.000 TRP6 13 1.020 -7.015 -48.922 -13.377 -99.200 -91.000 PHE 19 1.000 -13.727 -51.444 -20.241 -99.200 -91.000 TYR 28 0.840 -11.425 -55.652 -21.966 -99.200 -91.000 HIS 32 0.900 2.103 -57.601 -22.698 -99.200 -91.000 HIS 57 0.900 41.622 -50.001 -29.416 -99.200 -91.000 PHE 58 1.000 38.880 -41.661 -27.896 -99.200 -91.000 TRP 64 1.040 34.618 -44.721 -31.189 -99.200 -91.000 TRP6 64 1.020 34.288 -44.420 -28.867 -99.200 -91.000 TYR 66 0.840 30.174 -49.138 -34.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0vB1 TYR 1 HA -0.14 -0.11 0.24 -0.75 4.56 3.80 2d0vB1 TYR 1 HB2 -0.25 0.26 -0.11 -0.04 3.06 2.92 2d0vB1 TYR 1 HB3 -0.14 -0.04 0.08 -0.04 2.98 2.83 2d0vB1 TYR 1 HD2 -0.16 -0.01 0.02 -0.04 7.15 6.96 2d0vB1 TYR 1 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.80 2d0vB1 ASP 2 H 0.02 0.05 0.12 -0.55 8.40 8.04 2d0vB1 ASP 2 HA -0.30 0.42 1.28 -0.75 4.63 5.27 2d0vB1 ASP 2 HB2 -0.08 0.03 0.18 -0.04 2.71 2.80 2d0vB1 ASP 2 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 2d0vB1 GLY 3 H -0.20 0.12 -0.11 -0.55 8.43 7.69 2d0vB1 GLY 3 HA2 0.10 0.07 0.19 -0.51 4.01 3.86 2d0vB1 GLY 3 HA3 -0.14 0.14 0.41 -0.51 4.01 3.91 2d0vB1 THR 4 H 0.05 -0.03 -0.21 -0.55 8.28 7.55 2d0vB1 THR 4 HA -0.05 0.23 0.62 -0.75 4.39 4.44 2d0vB1 THR 4 HB -0.15 0.00 0.06 -0.04 4.32 4.19 2d0vB1 THR 4 HG23 -0.06 0.05 -0.14 -0.04 1.22 1.03 2d0vB1 HIS 5 H 0.16 -0.03 -0.02 -0.55 8.41 7.97 2d0vB1 HIS 5 HA 0.01 0.10 0.68 -0.75 4.63 4.66 2d0vB1 HIS 5 HB2 0.01 0.00 0.16 -0.04 3.26 3.40 2d0vB1 HIS 5 HB3 0.00 0.06 0.02 -0.04 3.20 3.24 2d0vB1 HIS 5 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 2d0vB1 HIS 5 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.69 2d0vB1 CYS 6 H 0.03 0.20 0.10 -0.55 8.50 8.28 2d0vB1 CYS 6 HA 0.08 0.26 1.02 -0.75 4.58 5.18 2d0vB1 CYS 6 HB2 0.03 -0.04 -0.01 -0.04 2.97 2.91 2d0vB1 CYS 6 HB3 0.05 0.10 -0.24 -0.04 2.97 2.84 2d0vB1 LYS 7 H 0.07 0.33 0.17 -0.55 8.42 8.43 2d0vB1 LYS 7 HA 0.04 0.01 0.29 -0.75 4.32 3.91 2d0vB1 LYS 7 HB2 0.04 -0.05 0.16 -0.04 1.87 1.99 2d0vB1 LYS 7 HB3 0.06 0.00 0.13 -0.04 1.79 1.94 2d0vB1 LYS 7 HG2 0.07 0.18 0.03 -0.04 1.46 1.70 2d0vB1 LYS 7 HG3 0.05 -0.05 -0.07 -0.04 1.46 1.35 2d0vB1 LYS 7 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.68 2d0vB1 LYS 7 HD3 0.07 -0.06 0.02 -0.04 1.68 1.67 2d0vB1 LYS 7 HE2 0.11 -0.07 0.03 -0.04 2.99 3.03 2d0vB1 LYS 7 HE3 0.09 0.02 0.06 -0.04 2.99 3.13 2d0vB1 ALA 8 H 0.04 0.09 -0.97 -0.55 8.40 7.01 2d0vB1 ALA 8 HA 0.03 0.05 0.47 -0.75 4.34 4.13 2d0vB1 ALA 8 HB3 0.03 0.04 -0.12 -0.04 1.41 1.32 2d0vB1 PRO 9 HA 0.02 0.00 0.40 -0.51 4.44 4.35 2d0vB1 PRO 9 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 2d0vB1 PRO 9 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2d0vB1 PRO 9 HG2 0.01 0.04 0.08 -0.04 2.03 2.13 2d0vB1 PRO 9 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 2d0vB1 PRO 9 HD2 0.02 0.12 0.15 -0.04 3.68 3.93 2d0vB1 PRO 9 HD3 0.02 0.14 0.21 -0.04 3.65 3.98 2d0vB1 GLY 10 H 0.03 0.09 0.16 -0.55 8.43 8.16 2d0vB1 GLY 10 HA2 0.03 -0.01 0.32 -0.51 4.01 3.85 2d0vB1 GLY 10 HA3 0.03 0.09 0.60 -0.51 4.01 4.22 2d0vB1 ASN 11 H 0.05 0.26 -0.14 -0.55 8.53 8.15 2d0vB1 ASN 11 HA 0.09 0.07 0.77 -0.75 4.76 4.94 2d0vB1 ASN 11 HB2 0.05 0.11 -0.43 -0.04 2.88 2.57 2d0vB1 ASN 11 HB3 0.06 -0.00 -0.11 -0.04 2.79 2.70 2d0vB1 ASN 11 HD21 0.07 -0.02 -0.04 -0.04 7.03 7.00 2d0vB1 ASN 11 HD22 0.05 0.01 -0.08 -0.04 7.74 7.68 2d0vB1 CYS 12 H 0.14 0.13 0.02 -0.55 8.50 8.25 2d0vB1 CYS 12 HA 0.12 0.15 0.67 -0.75 4.58 4.76 2d0vB1 CYS 12 HB2 0.15 0.02 -0.09 -0.04 2.97 3.02 2d0vB1 CYS 12 HB3 0.11 0.00 -0.40 -0.04 2.97 2.64 2d0vB1 TRP 13 H 0.32 -0.02 -0.08 -0.55 7.97 7.64 2d0vB1 TRP 13 HA -0.02 -0.02 0.36 -0.75 4.62 4.18 2d0vB1 TRP 13 HB2 -0.02 -0.04 0.09 -0.04 3.23 3.21 2d0vB1 TRP 13 HB3 -0.05 0.00 0.03 -0.04 3.23 3.17 2d0vB1 TRP 13 HD1 -0.14 -0.04 0.01 -0.04 7.22 7.00 2d0vB1 TRP 13 HE1 -0.26 -0.02 -0.05 -0.04 10.20 9.83 2d0vB1 TRP 13 HE3 -0.07 -0.03 -0.19 -0.04 7.59 7.25 2d0vB1 TRP 13 HZ2 -0.16 -0.02 -0.12 -0.04 7.44 7.10 2d0vB1 TRP 13 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.03 2d0vB1 TRP 13 HH2 -0.06 0.15 0.03 -0.04 7.19 7.27 2d0vB1 GLU 14 H -1.69 0.12 0.24 -0.55 8.60 6.72 2d0vB1 GLU 14 HA -0.82 0.16 0.70 -0.75 4.29 3.58 2d0vB1 GLU 14 HB2 -0.37 -0.07 0.07 -0.04 2.09 1.68 2d0vB1 GLU 14 HB3 -0.36 0.07 0.08 -0.04 1.99 1.73 2d0vB1 GLU 14 HG2 -0.12 0.09 -0.01 -0.04 2.34 2.26 2d0vB1 GLU 14 HG3 0.01 0.11 -0.05 -0.04 2.34 2.36 2d0vB1 PRO 15 HA -0.70 0.06 0.40 -0.51 4.44 3.69 2d0vB1 PRO 15 HB2 -0.01 0.26 -0.23 -0.04 2.28 2.26 2d0vB1 PRO 15 HB3 0.06 0.21 -0.33 -0.04 2.02 1.92 2d0vB1 PRO 15 HG2 -0.14 0.03 -0.06 -0.04 2.03 1.83 2d0vB1 PRO 15 HG3 -0.06 -0.13 -0.08 -0.04 2.03 1.72 2d0vB1 PRO 15 HD2 -0.38 0.07 0.16 -0.04 3.68 3.48 2d0vB1 PRO 15 HD3 -0.49 0.10 0.15 -0.04 3.65 3.37 2d0vB1 LYS 16 H -0.13 0.04 0.08 -0.55 8.42 7.86 2d0vB1 LYS 16 HA -0.05 0.29 0.84 -0.75 4.32 4.64 2d0vB1 LYS 16 HB2 -0.19 -0.07 0.03 -0.04 1.87 1.59 2d0vB1 LYS 16 HB3 0.02 0.07 0.05 -0.04 1.79 1.89 2d0vB1 LYS 16 HG2 0.06 0.08 0.04 -0.04 1.46 1.60 2d0vB1 LYS 16 HG3 -0.11 -0.02 -0.05 -0.04 1.46 1.24 2d0vB1 LYS 16 HD2 -0.36 -0.05 0.01 -0.04 1.69 1.25 2d0vB1 LYS 16 HD3 -0.16 0.01 0.01 -0.04 1.68 1.49 2d0vB1 LYS 16 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.88 2d0vB1 LYS 16 HE3 0.11 0.06 0.01 -0.04 2.99 3.14 2d0vB1 PRO 17 HA 0.04 -0.03 0.38 -0.51 4.44 4.32 2d0vB1 PRO 17 HB2 0.07 0.01 0.07 -0.04 2.28 2.39 2d0vB1 PRO 17 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 2d0vB1 PRO 17 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 2d0vB1 PRO 17 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2d0vB1 PRO 17 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 2d0vB1 PRO 17 HD3 0.01 0.26 0.21 -0.04 3.65 4.09 2d0vB1 GLY 18 H 0.05 0.07 0.21 -0.55 8.43 8.21 2d0vB1 GLY 18 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.77 2d0vB1 GLY 18 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 2d0vB1 PHE 19 H 0.20 0.56 0.03 -0.55 8.34 8.58 2d0vB1 PHE 19 HA 0.15 0.12 0.85 -0.75 4.62 4.98 2d0vB1 PHE 19 HB2 0.00 -0.02 0.02 -0.04 3.15 3.11 2d0vB1 PHE 19 HB3 0.05 0.04 -0.01 -0.04 3.06 3.09 2d0vB1 PHE 19 HD2 -0.14 0.10 -0.17 -0.04 7.28 7.03 2d0vB1 PHE 19 HE2 -0.36 -0.01 -0.04 -0.04 7.38 6.93 2d0vB1 PHE 19 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.20 2d0vB1 PRO 20 HA 0.11 0.10 0.46 -0.51 4.44 4.61 2d0vB1 PRO 20 HB2 0.13 0.00 0.03 -0.04 2.28 2.39 2d0vB1 PRO 20 HB3 0.09 -0.00 0.07 -0.04 2.02 2.14 2d0vB1 PRO 20 HG2 0.21 0.06 -0.16 -0.04 2.03 2.10 2d0vB1 PRO 20 HG3 0.16 -0.02 0.06 -0.04 2.03 2.19 2d0vB1 PRO 20 HD2 0.40 0.08 0.12 -0.04 3.68 4.25 2d0vB1 PRO 20 HD3 0.27 0.13 0.21 -0.04 3.65 4.22 2d0vB1 GLU 21 H 0.11 0.11 0.17 -0.55 8.60 8.45 2d0vB1 GLU 21 HA 0.35 0.12 0.52 -0.75 4.29 4.53 2d0vB1 GLU 21 HB2 0.09 0.04 0.14 -0.04 2.09 2.33 2d0vB1 GLU 21 HB3 0.10 -0.06 0.16 -0.04 1.99 2.15 2d0vB1 GLU 21 HG2 0.11 -0.01 -0.01 -0.04 2.34 2.39 2d0vB1 GLU 21 HG3 0.16 -0.01 -0.25 -0.04 2.34 2.20 2d0vB1 LYS 22 H 0.11 0.09 -0.01 -0.55 8.42 8.06 2d0vB1 LYS 22 HA 0.06 0.22 0.97 -0.75 4.32 4.82 2d0vB1 LYS 22 HB2 0.05 0.01 0.04 -0.04 1.87 1.93 2d0vB1 LYS 22 HB3 0.03 -0.04 -0.07 -0.04 1.79 1.67 2d0vB1 LYS 22 HG2 0.02 0.01 0.03 -0.04 1.46 1.47 2d0vB1 LYS 22 HG3 0.06 0.00 -0.24 -0.04 1.46 1.25 2d0vB1 LYS 22 HD2 0.03 0.00 -0.03 -0.04 1.69 1.66 2d0vB1 LYS 22 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 2d0vB1 LYS 22 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 2d0vB1 LYS 22 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 2d0vB1 ILE 23 H 0.03 0.09 0.12 -0.55 8.25 7.94 2d0vB1 ILE 23 HA 0.13 0.23 0.58 -0.75 4.18 4.36 2d0vB1 ILE 23 HB 0.14 -0.03 -0.19 -0.04 1.89 1.76 2d0vB1 ILE 23 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.42 2d0vB1 ILE 23 HG13 0.01 -0.07 -0.27 -0.04 1.21 0.84 2d0vB1 ILE 23 HG23 0.13 0.03 -0.14 -0.04 0.93 0.91 2d0vB1 ILE 23 HD13 -0.01 0.06 -0.03 -0.04 0.88 0.87 2d0vB1 ALA 24 H 0.01 -0.01 0.04 -0.55 8.40 7.90 2d0vB1 ALA 24 HA -0.01 -0.01 0.48 -0.75 4.34 4.04 2d0vB1 ALA 24 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2d0vB1 GLY 25 H -0.01 0.11 0.18 -0.55 8.43 8.17 2d0vB1 GLY 25 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.86 2d0vB1 GLY 25 HA3 -0.00 0.14 0.61 -0.51 4.01 4.25 2d0vB1 SER 26 H 0.01 0.47 -0.30 -0.55 8.46 8.09 2d0vB1 SER 26 HA -0.04 0.23 0.87 -0.75 4.49 4.80 2d0vB1 SER 26 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.02 2d0vB1 SER 26 HB3 0.04 0.13 -0.01 -0.04 3.93 4.05 2d0vB1 LYS 27 H -0.21 0.17 0.18 -0.55 8.42 8.01 2d0vB1 LYS 27 HA -0.13 0.15 0.59 -0.75 4.32 4.17 2d0vB1 LYS 27 HB2 -0.21 0.03 0.15 -0.04 1.87 1.80 2d0vB1 LYS 27 HB3 -0.20 0.00 0.14 -0.04 1.79 1.69 2d0vB1 LYS 27 HG2 -0.60 -0.04 0.09 -0.04 1.46 0.87 2d0vB1 LYS 27 HG3 -1.07 0.05 -0.21 -0.04 1.46 0.19 2d0vB1 LYS 27 HD2 -0.26 0.01 0.00 -0.04 1.69 1.40 2d0vB1 LYS 27 HD3 -0.22 -0.01 0.04 -0.04 1.68 1.44 2d0vB1 LYS 27 HE2 -0.59 0.01 0.02 -0.04 2.99 2.38 2d0vB1 LYS 27 HE3 -0.21 0.01 -0.00 -0.04 2.99 2.74 2d0vB1 TYR 28 H -0.18 0.02 -0.24 -0.55 8.29 7.34 2d0vB1 TYR 28 HA 0.03 0.24 0.80 -0.75 4.56 4.87 2d0vB1 TYR 28 HB2 0.07 -0.01 0.03 -0.04 3.06 3.11 2d0vB1 TYR 28 HB3 0.07 0.01 0.11 -0.04 2.98 3.12 2d0vB1 TYR 28 HD2 0.10 0.04 -0.00 -0.04 7.15 7.25 2d0vB1 TYR 28 HE2 -0.09 0.04 0.01 -0.04 6.85 6.78 2d0vB1 ASP 29 H 0.00 0.42 -0.42 -0.55 8.40 7.86 2d0vB1 ASP 29 HA 0.00 -0.05 0.10 -0.75 4.63 3.92 2d0vB1 ASP 29 HB2 -0.01 0.09 0.19 -0.04 2.71 2.94 2d0vB1 ASP 29 HB3 -0.02 0.08 0.07 -0.04 2.70 2.78 2d0vB1 PRO 30 HA -0.12 0.23 0.47 -0.51 4.44 4.50 2d0vB1 PRO 30 HB2 -1.27 -0.10 0.00 -0.04 2.28 0.86 2d0vB1 PRO 30 HB3 -0.30 0.08 0.08 -0.04 2.02 1.85 2d0vB1 PRO 30 HG2 -0.22 -0.03 0.08 -0.04 2.03 1.82 2d0vB1 PRO 30 HG3 -0.10 0.13 0.08 -0.04 2.03 2.10 2d0vB1 PRO 30 HD2 -0.12 -0.07 0.18 -0.04 3.68 3.63 2d0vB1 PRO 30 HD3 -0.05 0.12 0.10 -0.04 3.65 3.78 2d0vB1 LYS 31 H -0.16 0.04 -0.06 -0.55 8.42 7.69 2d0vB1 LYS 31 HA -0.05 -0.01 0.27 -0.75 4.32 3.77 2d0vB1 LYS 31 HB2 -0.05 0.13 -0.69 -0.04 1.87 1.22 2d0vB1 LYS 31 HB3 -0.02 0.02 0.16 -0.04 1.79 1.90 2d0vB1 LYS 31 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.40 2d0vB1 LYS 31 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2d0vB1 LYS 31 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.56 2d0vB1 LYS 31 HD3 -0.03 -0.04 -0.15 -0.04 1.68 1.42 2d0vB1 LYS 31 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2d0vB1 LYS 31 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2d0vB1 HIS 32 H -0.25 -0.06 -0.19 -0.55 8.41 7.36 2d0vB1 HIS 32 HA 0.00 0.12 0.43 -0.75 4.63 4.42 2d0vB1 HIS 32 HB2 -0.00 -0.04 0.01 -0.04 3.26 3.19 2d0vB1 HIS 32 HB3 -0.00 -0.02 -0.03 -0.04 3.20 3.10 2d0vB1 HIS 32 HD2 0.00 0.09 -0.09 -0.04 6.97 6.93 2d0vB1 HIS 32 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2d0vB1 ASP 33 H 0.10 0.12 0.16 -0.55 8.40 8.24 2d0vB1 ASP 33 HA 0.04 0.24 0.81 -0.75 4.63 4.97 2d0vB1 ASP 33 HB2 0.03 0.16 0.11 -0.04 2.71 2.97 2d0vB1 ASP 33 HB3 0.03 -0.04 0.24 -0.04 2.70 2.89 2d0vB1 PRO 34 HA 0.01 0.04 0.34 -0.51 4.44 4.33 2d0vB1 PRO 34 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2d0vB1 PRO 34 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2d0vB1 PRO 34 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 2d0vB1 PRO 34 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 2d0vB1 PRO 34 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2d0vB1 PRO 34 HD3 0.03 0.40 0.23 -0.04 3.65 4.28 2d0vB1 LYS 35 H 0.01 0.13 -0.19 -0.55 8.42 7.81 2d0vB1 LYS 35 HA 0.00 0.07 0.36 -0.75 4.32 3.99 2d0vB1 LYS 35 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 2d0vB1 LYS 35 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 2d0vB1 LYS 35 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 2d0vB1 LYS 35 HG3 0.00 0.06 0.02 -0.04 1.46 1.51 2d0vB1 LYS 35 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 2d0vB1 LYS 35 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 2d0vB1 LYS 35 HE2 0.00 -0.06 -0.07 -0.04 2.99 2.83 2d0vB1 LYS 35 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2d0vB1 GLU 36 H 0.00 0.09 -0.09 -0.55 8.60 8.05 2d0vB1 GLU 36 HA -0.01 0.02 0.53 -0.75 4.29 4.08 2d0vB1 GLU 36 HB2 -0.01 0.10 0.20 -0.04 2.09 2.34 2d0vB1 GLU 36 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 2d0vB1 GLU 36 HG2 0.00 -0.11 0.11 -0.04 2.34 2.30 2d0vB1 GLU 36 HG3 0.01 0.03 0.09 -0.04 2.34 2.44 2d0vB1 LEU 37 H -0.01 0.45 -0.09 -0.55 8.37 8.17 2d0vB1 LEU 37 HA -0.06 0.00 0.35 -0.75 4.35 3.89 2d0vB1 LEU 37 HB2 -0.01 0.02 0.09 -0.04 1.64 1.71 2d0vB1 LEU 37 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 2d0vB1 LEU 37 HG -0.07 0.01 0.02 -0.04 1.64 1.56 2d0vB1 LEU 37 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 2d0vB1 LEU 37 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.78 2d0vB1 ASN 38 H -0.01 0.53 -0.30 -0.55 8.53 8.20 2d0vB1 ASN 38 HA -0.01 0.10 0.72 -0.75 4.76 4.80 2d0vB1 ASN 38 HB2 -0.00 0.14 0.11 -0.04 2.88 3.09 2d0vB1 ASN 38 HB3 -0.00 -0.09 0.11 -0.04 2.79 2.77 2d0vB1 ASN 38 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 2d0vB1 ASN 38 HD22 -0.00 0.10 -0.03 -0.04 7.74 7.76 2d0vB1 LYS 39 H -0.01 0.64 -0.21 -0.55 8.42 8.28 2d0vB1 LYS 39 HA -0.01 -0.00 0.31 -0.75 4.32 3.86 2d0vB1 LYS 39 HB2 -0.01 0.44 0.29 -0.04 1.87 2.54 2d0vB1 LYS 39 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 2d0vB1 LYS 39 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.48 2d0vB1 LYS 39 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 2d0vB1 LYS 39 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 2d0vB1 LYS 39 HD3 -0.01 0.13 -0.04 -0.04 1.68 1.72 2d0vB1 LYS 39 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2d0vB1 LYS 39 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2d0vB1 GLN 40 H -0.01 0.24 -0.21 -0.55 8.47 7.94 2d0vB1 GLN 40 HA -0.01 0.07 0.27 -0.75 4.36 3.95 2d0vB1 GLN 40 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 2d0vB1 GLN 40 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.96 2d0vB1 GLN 40 HG2 -0.01 0.00 0.01 -0.04 2.40 2.36 2d0vB1 GLN 40 HG3 -0.02 0.01 0.02 -0.04 2.39 2.36 2d0vB1 GLN 40 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 2d0vB1 GLN 40 HE22 -0.03 0.05 0.04 -0.04 7.69 7.71 2d0vB1 VAL 41 H -0.01 0.19 -0.09 -0.55 8.24 7.79 2d0vB1 VAL 41 HA -0.00 0.05 0.54 -0.75 4.13 3.96 2d0vB1 VAL 41 HB -0.01 0.16 0.19 -0.04 2.12 2.42 2d0vB1 VAL 41 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 2d0vB1 VAL 41 HG23 -0.01 -0.00 0.07 -0.04 0.95 0.97 2d0vB1 GLU 42 H -0.00 0.50 -0.10 -0.55 8.60 8.45 2d0vB1 GLU 42 HA -0.00 0.01 0.47 -0.75 4.29 4.01 2d0vB1 GLU 42 HB2 -0.00 0.13 0.13 -0.04 2.09 2.31 2d0vB1 GLU 42 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 2d0vB1 GLU 42 HG2 -0.00 0.12 0.02 -0.04 2.34 2.43 2d0vB1 GLU 42 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2d0vB1 SER 43 H -0.00 0.57 -0.02 -0.55 8.46 8.46 2d0vB1 SER 43 HA 0.00 0.00 0.29 -0.75 4.49 4.03 2d0vB1 SER 43 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 2d0vB1 SER 43 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 2d0vB1 ARG 44 H 0.00 0.61 -0.19 -0.55 8.46 8.34 2d0vB1 ARG 44 HA 0.01 -0.03 0.43 -0.75 4.34 3.99 2d0vB1 ARG 44 HB2 0.00 0.04 0.15 -0.04 1.90 2.05 2d0vB1 ARG 44 HB3 0.00 0.12 0.17 -0.04 1.80 2.05 2d0vB1 ARG 44 HG2 0.01 0.01 0.04 -0.04 1.67 1.68 2d0vB1 ARG 44 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 2d0vB1 ARG 44 HD2 0.01 -0.11 0.19 -0.04 3.22 3.28 2d0vB1 ARG 44 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 2d0vB1 LYS 45 H 0.00 0.45 -0.26 -0.55 8.42 8.06 2d0vB1 LYS 45 HA 0.00 -0.01 0.47 -0.75 4.32 4.03 2d0vB1 LYS 45 HB2 -0.00 0.13 0.21 -0.04 1.87 2.17 2d0vB1 LYS 45 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.78 2d0vB1 LYS 45 HG2 0.00 -0.05 0.04 -0.04 1.46 1.41 2d0vB1 LYS 45 HG3 0.00 0.12 0.06 -0.04 1.46 1.60 2d0vB1 LYS 45 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 2d0vB1 LYS 45 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2d0vB1 LYS 45 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2d0vB1 LYS 45 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2d0vB1 GLY 46 H -0.00 0.44 -0.07 -0.55 8.43 8.26 2d0vB1 GLY 46 HA2 -0.01 -0.00 0.43 -0.51 4.01 3.91 2d0vB1 GLY 46 HA3 -0.00 0.08 0.33 -0.51 4.01 3.90 2d0vB1 GLU 47 H 0.01 0.36 -0.20 -0.55 8.60 8.22 2d0vB1 GLU 47 HA 0.01 0.02 0.29 -0.75 4.29 3.87 2d0vB1 GLU 47 HB2 0.02 0.07 0.21 -0.04 2.09 2.34 2d0vB1 GLU 47 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 2d0vB1 GLU 47 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2d0vB1 GLU 47 HG3 0.02 0.22 0.05 -0.04 2.34 2.59 2d0vB1 GLU 48 H 0.01 0.59 0.02 -0.55 8.60 8.68 2d0vB1 GLU 48 HA 0.03 -0.02 0.42 -0.75 4.29 3.97 2d0vB1 GLU 48 HB2 0.01 0.09 0.19 -0.04 2.09 2.33 2d0vB1 GLU 48 HB3 0.02 -0.04 0.07 -0.04 1.99 1.99 2d0vB1 GLU 48 HG2 0.02 -0.07 0.06 -0.04 2.34 2.32 2d0vB1 GLU 48 HG3 0.02 0.21 0.17 -0.04 2.34 2.69 2d0vB1 GLU 49 H -0.00 0.69 0.03 -0.55 8.60 8.76 2d0vB1 GLU 49 HA -0.01 -0.01 0.55 -0.75 4.29 4.06 2d0vB1 GLU 49 HB2 -0.01 0.00 0.13 -0.04 2.09 2.16 2d0vB1 GLU 49 HB3 -0.02 0.08 0.16 -0.04 1.99 2.17 2d0vB1 GLU 49 HG2 -0.04 0.01 -0.30 -0.04 2.34 1.97 2d0vB1 GLU 49 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 2d0vB1 ARG 50 H -0.03 0.63 -0.10 -0.55 8.46 8.41 2d0vB1 ARG 50 HA -0.09 0.02 0.46 -0.75 4.34 3.98 2d0vB1 ARG 50 HB2 -0.06 0.14 0.24 -0.04 1.90 2.17 2d0vB1 ARG 50 HB3 -0.15 -0.04 0.10 -0.04 1.80 1.67 2d0vB1 ARG 50 HG2 -0.10 -0.05 0.07 -0.04 1.67 1.55 2d0vB1 ARG 50 HG3 -0.05 0.06 0.10 -0.04 1.67 1.74 2d0vB1 ARG 50 HD2 -0.12 -0.07 0.05 -0.04 3.22 3.04 2d0vB1 ARG 50 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.11 2d0vB1 ASN 51 H -0.00 0.84 0.06 -0.55 8.53 8.88 2d0vB1 ASN 51 HA 0.06 -0.01 0.51 -0.75 4.76 4.56 2d0vB1 ASN 51 HB2 0.05 0.11 0.22 -0.04 2.88 3.23 2d0vB1 ASN 51 HB3 0.12 -0.07 0.04 -0.04 2.79 2.83 2d0vB1 ASN 51 HD21 0.08 -0.04 -0.04 -0.04 7.03 6.99 2d0vB1 ASN 51 HD22 0.07 -0.02 -0.05 -0.04 7.74 7.70 2d0vB1 ALA 52 H 0.00 0.73 -0.05 -0.55 8.40 8.53 2d0vB1 ALA 52 HA 0.03 -0.06 0.32 -0.75 4.34 3.87 2d0vB1 ALA 52 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 2d0vB1 ASN 53 H -0.05 0.62 -0.10 -0.55 8.53 8.44 2d0vB1 ASN 53 HA -0.06 -0.02 0.56 -0.75 4.76 4.48 2d0vB1 ASN 53 HB2 -0.07 0.20 0.24 -0.04 2.88 3.20 2d0vB1 ASN 53 HB3 -0.14 0.10 0.16 -0.04 2.79 2.87 2d0vB1 ASN 53 HD21 -0.07 0.02 0.07 -0.04 7.03 7.00 2d0vB1 ASN 53 HD22 -0.10 -0.05 0.14 -0.04 7.74 7.69 2d0vB1 ARG 54 H -0.21 0.53 -0.14 -0.55 8.46 8.09 2d0vB1 ARG 54 HA -0.47 0.05 0.53 -0.75 4.34 3.70 2d0vB1 ARG 54 HB2 -0.49 0.09 0.23 -0.04 1.90 1.70 2d0vB1 ARG 54 HB3 -1.84 -0.15 -0.03 -0.04 1.80 -0.27 2d0vB1 ARG 54 HG2 -0.58 0.19 0.06 -0.04 1.67 1.30 2d0vB1 ARG 54 HG3 -0.36 0.07 0.10 -0.04 1.67 1.44 2d0vB1 ARG 54 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 2d0vB1 ARG 54 HD3 0.08 -0.14 -0.00 -0.04 3.22 3.12 2d0vB1 ALA 55 H -0.16 0.62 0.10 -0.55 8.40 8.41 2d0vB1 ALA 55 HA 0.25 -0.00 0.60 -0.75 4.34 4.43 2d0vB1 ALA 55 HB3 0.24 0.00 0.07 -0.04 1.41 1.68 2d0vB1 GLU 56 H -0.00 0.59 -0.03 -0.55 8.60 8.61 2d0vB1 GLU 56 HA 0.02 -0.02 0.49 -0.75 4.29 4.03 2d0vB1 GLU 56 HB2 0.01 0.04 0.16 -0.04 2.09 2.25 2d0vB1 GLU 56 HB3 -0.01 0.10 0.14 -0.04 1.99 2.19 2d0vB1 GLU 56 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2d0vB1 GLU 56 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 2d0vB1 HIS 57 H 0.02 0.54 -0.09 -0.55 8.41 8.34 2d0vB1 HIS 57 HA -0.04 0.02 0.54 -0.75 4.63 4.39 2d0vB1 HIS 57 HB2 -0.12 0.10 0.19 -0.04 3.26 3.39 2d0vB1 HIS 57 HB3 -0.18 0.08 0.14 -0.04 3.20 3.20 2d0vB1 HIS 57 HD2 -0.04 0.13 -0.09 -0.04 6.97 6.93 2d0vB1 HIS 57 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.67 2d0vB1 PHE 58 H 0.11 0.38 -0.40 -0.55 8.34 7.88 2d0vB1 PHE 58 HA 0.02 -0.01 0.34 -0.75 4.62 4.22 2d0vB1 PHE 58 HB2 0.05 0.01 0.02 -0.04 3.15 3.19 2d0vB1 PHE 58 HB3 0.12 0.14 0.24 -0.04 3.06 3.53 2d0vB1 PHE 58 HD2 0.30 -0.05 -0.29 -0.04 7.28 7.20 2d0vB1 PHE 58 HE2 0.15 0.06 -0.13 -0.04 7.38 7.42 2d0vB1 PHE 58 HZ 0.09 0.00 -0.05 -0.04 7.32 7.32 2d0vB1 LYS 59 H 0.04 0.75 0.08 -0.55 8.42 8.74 2d0vB1 LYS 59 HA -0.20 -0.03 0.43 -0.75 4.32 3.77 2d0vB1 LYS 59 HB2 0.01 0.16 0.26 -0.04 1.87 2.25 2d0vB1 LYS 59 HB3 -0.05 0.10 0.05 -0.04 1.79 1.85 2d0vB1 LYS 59 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 2d0vB1 LYS 59 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2d0vB1 LYS 59 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.57 2d0vB1 LYS 59 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 2d0vB1 LYS 59 HE2 -0.05 0.07 -0.21 -0.04 2.99 2.76 2d0vB1 LYS 59 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.83 2d0vB1 LYS 60 H -0.13 0.27 -0.56 -0.55 8.42 7.44 2d0vB1 LYS 60 HA -0.10 0.06 0.38 -0.75 4.32 3.91 2d0vB1 LYS 60 HB2 -0.08 -0.06 0.03 -0.04 1.87 1.72 2d0vB1 LYS 60 HB3 -0.15 0.16 0.13 -0.04 1.79 1.89 2d0vB1 LYS 60 HG2 -0.17 0.03 -0.40 -0.04 1.46 0.88 2d0vB1 LYS 60 HG3 -0.08 -0.06 0.01 -0.04 1.46 1.28 2d0vB1 LYS 60 HD2 -0.12 0.03 -0.00 -0.04 1.69 1.55 2d0vB1 LYS 60 HD3 -0.06 -0.05 -0.03 -0.04 1.68 1.50 2d0vB1 LYS 60 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2d0vB1 LYS 60 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2d0vB1 THR 61 H -0.20 0.24 0.06 -0.55 8.28 7.83 2d0vB1 THR 61 HA -0.11 0.21 1.03 -0.75 4.39 4.77 2d0vB1 THR 61 HB -0.09 -0.05 0.12 -0.04 4.32 4.26 2d0vB1 THR 61 HG23 -0.34 -0.01 -0.04 -0.04 1.22 0.80 2d0vB1 GLY 62 H -0.18 0.61 0.13 -0.55 8.43 8.43 2d0vB1 GLY 62 HA2 -0.34 0.05 0.32 -0.51 4.01 3.53 2d0vB1 GLY 62 HA3 -0.07 0.03 0.46 -0.51 4.01 3.92 2d0vB1 LYS 63 H 0.13 0.11 -0.38 -0.55 8.42 7.73 2d0vB1 LYS 63 HA 0.42 0.09 0.53 -0.75 4.32 4.61 2d0vB1 LYS 63 HB2 0.19 -0.00 -0.00 -0.04 1.87 2.01 2d0vB1 LYS 63 HB3 0.16 0.09 -0.01 -0.04 1.79 1.98 2d0vB1 LYS 63 HG2 0.09 0.02 -0.08 -0.04 1.46 1.45 2d0vB1 LYS 63 HG3 0.10 -0.02 -0.11 -0.04 1.46 1.39 2d0vB1 LYS 63 HD2 0.20 -0.01 -0.20 -0.04 1.69 1.65 2d0vB1 LYS 63 HD3 0.12 -0.02 -0.08 -0.04 1.68 1.66 2d0vB1 LYS 63 HE2 0.10 0.01 -0.02 -0.04 2.99 3.03 2d0vB1 LYS 63 HE3 0.13 0.02 -0.02 -0.04 2.99 3.08 2d0vB1 TRP 64 H 0.39 0.13 0.03 -0.55 7.97 7.97 2d0vB1 TRP 64 HA 0.07 0.10 0.38 -0.75 4.62 4.42 2d0vB1 TRP 64 HB2 -0.45 0.02 0.07 -0.04 3.23 2.82 2d0vB1 TRP 64 HB3 -0.09 -0.04 0.08 -0.04 3.23 3.14 2d0vB1 TRP 64 HD1 0.03 -0.11 -0.25 -0.04 7.22 6.85 2d0vB1 TRP 64 HE1 0.11 -0.02 -0.10 -0.04 10.20 10.16 2d0vB1 TRP 64 HE3 -1.12 -0.01 -0.07 -0.04 7.59 6.35 2d0vB1 TRP 64 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 2d0vB1 TRP 64 HZ3 -0.00 -0.02 -0.04 -0.04 7.13 7.03 2d0vB1 TRP 64 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.09 2d0vB1 VAL 65 H -0.32 0.28 0.09 -0.55 8.24 7.74 2d0vB1 VAL 65 HA 0.06 0.12 0.84 -0.75 4.13 4.40 2d0vB1 VAL 65 HB -0.29 0.04 0.09 -0.04 2.12 1.91 2d0vB1 VAL 65 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.66 2d0vB1 VAL 65 HG23 0.07 0.04 -0.20 -0.04 0.95 0.82 2d0vB1 TYR 66 H 0.25 0.17 -0.03 -0.55 8.29 8.13 2d0vB1 TYR 66 HA 0.01 0.08 0.35 -0.75 4.56 4.24 2d0vB1 TYR 66 HB2 0.21 0.02 0.06 -0.04 3.06 3.32 2d0vB1 TYR 66 HB3 0.07 -0.03 0.08 -0.04 2.98 3.05 2d0vB1 TYR 66 HD2 0.16 -0.01 -0.09 -0.04 7.15 7.16 2d0vB1 TYR 66 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.83 2d0vB1 ASP 67 H 0.05 0.08 -0.20 -0.55 8.40 7.79 2d0vB1 ASP 67 HA -0.16 0.06 0.28 -0.75 4.63 4.06 2d0vB1 ASP 67 HB2 0.12 0.02 0.04 -0.04 2.71 2.85 2d0vB1 ASP 67 HB3 0.01 0.01 0.11 -0.04 2.70 2.80 2d0vB1 VAL 68 H -0.24 0.18 0.24 -0.55 8.24 7.87 2d0vB1 VAL 68 HA -0.23 0.14 -0.00 -0.75 4.13 3.29 2d0vB1 VAL 68 HB -0.15 0.02 0.16 -0.04 2.12 2.10 2d0vB1 VAL 68 HG13 -0.25 0.02 0.13 -0.04 0.97 0.84 2d0vB1 VAL 68 HG23 -0.12 -0.02 -0.07 -0.04 0.95 0.71 2d0vB1 LYS 69 H -0.09 0.00 -0.64 -0.55 8.42 7.14 2d0vB1 LYS 69 HA -0.07 0.18 0.73 -0.75 4.32 4.41 2d0vB1 LYS 69 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.84 2d0vB1 LYS 69 HB3 -0.04 0.02 0.15 -0.04 1.79 1.88 2d0vB1 LYS 69 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 2d0vB1 LYS 69 HG3 -0.06 -0.09 -0.11 -0.04 1.46 1.17 2d0vB1 LYS 69 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2d0vB1 LYS 69 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 2d0vB1 LYS 69 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2d0vB1 LYS 69 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2d0vB1 LYS 70 H -0.14 0.14 -0.87 -0.55 8.42 6.99 2d0vB1 LYS 70 HA -0.08 0.08 0.10 -0.75 4.32 3.67 2d0vB1 LYS 70 HB2 -0.14 0.05 -0.03 -0.04 1.87 1.70 2d0vB1 LYS 70 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.68 2d0vB1 LYS 70 HG2 -0.04 -0.05 -0.01 -0.04 1.46 1.32 2d0vB1 LYS 70 HG3 -0.05 0.30 0.18 -0.04 1.46 1.85 2d0vB1 LYS 70 HD2 -0.03 0.00 -0.24 -0.04 1.69 1.38 2d0vB1 LYS 70 HD3 -0.07 0.17 -0.35 -0.04 1.68 1.40 2d0vB1 LYS 70 HE2 -0.01 -0.09 -0.04 -0.04 2.99 2.80 2d0vB1 LYS 70 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88