============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 1 1.040 43.074 -10.345 28.339 -99.200 -91.000 TRP6 1 1.020 40.722 -9.991 28.220 -99.200 -91.000 HIS 18 0.900 58.499 -31.382 21.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bk3D1 TRP -1 HA 0.00 -0.04 0.14 -0.75 4.62 3.97 3bk3D1 TRP -1 HB2 0.00 0.03 0.13 -0.04 3.23 3.35 3bk3D1 TRP -1 HB3 0.00 -0.25 0.28 -0.04 3.23 3.22 3bk3D1 TRP -1 HD1 0.00 0.01 0.04 -0.04 7.22 7.23 3bk3D1 TRP -1 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 3bk3D1 TRP -1 HE3 0.00 0.19 -0.36 -0.04 7.59 7.38 3bk3D1 TRP -1 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 3bk3D1 TRP -1 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 3bk3D1 TRP -1 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 3bk3D1 LEU 1 H 0.68 -0.04 0.16 -0.55 8.37 8.62 3bk3D1 LEU 1 HA 0.27 0.20 0.80 -0.75 4.35 4.86 3bk3D1 LEU 1 HB2 0.45 -0.03 0.09 -0.04 1.64 2.11 3bk3D1 LEU 1 HB3 0.03 -0.03 0.03 -0.04 1.64 1.64 3bk3D1 LEU 1 HG 0.10 -0.01 0.03 -0.04 1.64 1.72 3bk3D1 LEU 1 HD13 0.20 0.02 0.08 -0.04 0.93 1.19 3bk3D1 LEU 1 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 3bk3D1 ILE 2 H 0.04 -0.03 0.19 -0.55 8.25 7.91 3bk3D1 ILE 2 HA 0.03 0.16 0.77 -0.75 4.18 4.38 3bk3D1 ILE 2 HB -0.08 -0.05 0.03 -0.04 1.89 1.74 3bk3D1 ILE 2 HG12 -0.04 -0.00 -0.00 -0.04 1.49 1.40 3bk3D1 ILE 2 HG13 -0.01 -0.00 0.09 -0.04 1.21 1.24 3bk3D1 ILE 2 HG23 -0.10 -0.00 -0.11 -0.04 0.93 0.68 3bk3D1 ILE 2 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.84 3bk3D1 THR 3 H 0.03 0.15 0.10 -0.55 8.28 8.01 3bk3D1 THR 3 HA 0.08 0.22 0.95 -0.75 4.39 4.89 3bk3D1 THR 3 HB 0.03 -0.05 0.12 -0.04 4.32 4.37 3bk3D1 THR 3 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 3bk3D1 GLY 4 H 0.06 0.20 0.15 -0.55 8.43 8.30 3bk3D1 GLY 4 HA2 0.02 0.21 0.92 -0.51 4.01 4.65 3bk3D1 GLY 4 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 3bk3D1 THR 5 H 0.02 0.27 0.18 -0.55 8.28 8.20 3bk3D1 THR 5 HA 0.02 0.16 0.68 -0.75 4.39 4.51 3bk3D1 THR 5 HB 0.01 0.00 0.11 -0.04 4.32 4.40 3bk3D1 THR 5 HG23 0.01 0.02 -0.22 -0.04 1.22 1.00 3bk3D1 GLU 6 H 0.02 0.12 0.12 -0.55 8.60 8.31 3bk3D1 GLU 6 HA 0.01 -0.01 0.41 -0.75 4.29 3.95 3bk3D1 GLU 6 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 3bk3D1 GLU 6 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 3bk3D1 GLU 6 HG2 0.01 0.24 0.00 -0.04 2.34 2.55 3bk3D1 GLU 6 HG3 0.01 -0.06 0.10 -0.04 2.34 2.35 3bk3D1 ALA 7 H 0.01 0.05 0.23 -0.55 8.40 8.14 3bk3D1 ALA 7 HA 0.01 0.11 0.53 -0.75 4.34 4.24 3bk3D1 ALA 7 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 3bk3D1 SER 8 H 0.00 0.18 0.23 -0.55 8.46 8.33 3bk3D1 SER 8 HA 0.00 0.28 0.99 -0.75 4.49 5.01 3bk3D1 SER 8 HB2 0.00 0.12 0.20 -0.04 3.95 4.23 3bk3D1 SER 8 HB3 0.00 0.05 -0.07 -0.04 3.93 3.87 3bk3D1 CYS 9 H -0.00 0.41 -0.07 -0.55 8.50 8.30 3bk3D1 CYS 9 HA -0.00 0.19 0.66 -0.75 4.58 4.67 3bk3D1 CYS 9 HB2 -0.01 -0.11 -0.04 -0.04 2.97 2.77 3bk3D1 CYS 9 HB3 -0.01 0.10 -0.17 -0.04 2.97 2.85 3bk3D1 GLU 10 H -0.00 0.09 0.09 -0.55 8.60 8.24 3bk3D1 GLU 10 HA -0.00 0.18 0.33 -0.75 4.29 4.04 3bk3D1 GLU 10 HB2 0.00 -0.05 0.15 -0.04 2.09 2.16 3bk3D1 GLU 10 HB3 0.00 0.04 -0.01 -0.04 1.99 1.97 3bk3D1 GLU 10 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 3bk3D1 GLU 10 HG3 0.00 0.03 0.03 -0.04 2.34 2.35 3bk3D1 ASN 11 H -0.00 0.05 0.08 -0.55 8.53 8.11 3bk3D1 ASN 11 HA -0.00 0.16 0.54 -0.75 4.76 4.71 3bk3D1 ASN 11 HB2 -0.00 0.10 -0.11 -0.04 2.88 2.82 3bk3D1 ASN 11 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.80 3bk3D1 ASN 11 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 3bk3D1 ASN 11 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 3bk3D1 GLU 12 H -0.00 0.17 0.17 -0.55 8.60 8.39 3bk3D1 GLU 12 HA -0.01 -0.01 0.29 -0.75 4.29 3.82 3bk3D1 GLU 12 HB2 -0.00 0.01 0.20 -0.04 2.09 2.25 3bk3D1 GLU 12 HB3 -0.00 0.06 0.09 -0.04 1.99 2.09 3bk3D1 GLU 12 HG2 -0.00 0.04 0.06 -0.04 2.34 2.39 3bk3D1 GLU 12 HG3 -0.00 0.07 0.07 -0.04 2.34 2.44 3bk3D1 GLY 13 H -0.01 0.61 0.37 -0.55 8.43 8.86 3bk3D1 GLY 13 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 3bk3D1 GLY 13 HA3 -0.01 0.06 0.44 -0.51 4.01 4.00 3bk3D1 GLU 14 H -0.01 0.24 0.04 -0.55 8.60 8.32 3bk3D1 GLU 14 HA -0.02 0.15 0.72 -0.75 4.29 4.39 3bk3D1 GLU 14 HB2 -0.01 0.10 -0.01 -0.04 2.09 2.12 3bk3D1 GLU 14 HB3 -0.02 -0.10 0.00 -0.04 1.99 1.83 3bk3D1 GLU 14 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 3bk3D1 GLU 14 HG3 -0.00 -0.00 -0.03 -0.04 2.34 2.27 3bk3D1 VAL 15 H -0.04 0.18 0.19 -0.55 8.24 8.01 3bk3D1 VAL 15 HA -0.09 0.15 0.69 -0.75 4.13 4.11 3bk3D1 VAL 15 HB -0.09 -0.05 0.18 -0.04 2.12 2.12 3bk3D1 VAL 15 HG13 -0.30 0.01 -0.15 -0.04 0.97 0.49 3bk3D1 VAL 15 HG23 -0.04 0.02 0.09 -0.04 0.95 0.98 3bk3D1 LEU 16 H -0.12 0.48 0.17 -0.55 8.37 8.35 3bk3D1 LEU 16 HA -0.11 0.08 0.54 -0.75 4.35 4.11 3bk3D1 LEU 16 HB2 -0.06 -0.02 -0.17 -0.04 1.64 1.35 3bk3D1 LEU 16 HB3 -0.04 -0.03 -0.21 -0.04 1.64 1.32 3bk3D1 LEU 16 HG -0.02 0.01 -0.15 -0.04 1.64 1.44 3bk3D1 LEU 16 HD13 -0.03 0.04 -0.25 -0.04 0.93 0.64 3bk3D1 LEU 16 HD23 -0.02 -0.04 -0.35 -0.04 0.89 0.44 3bk3D1 HIS 17 H -0.01 0.20 0.10 -0.55 8.41 8.15 3bk3D1 HIS 17 HA -0.00 0.18 0.89 -0.75 4.63 4.94 3bk3D1 HIS 17 HB2 -0.00 -0.01 0.17 -0.04 3.26 3.37 3bk3D1 HIS 17 HB3 -0.00 -0.01 -0.02 -0.04 3.20 3.12 3bk3D1 HIS 17 HD2 -0.00 -0.01 -0.02 -0.04 6.97 6.89 3bk3D1 HIS 17 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.68 3bk3D1 ILE 18 H 0.05 0.17 -0.00 -0.55 8.25 7.92 3bk3D1 ILE 18 HA 0.03 0.28 0.80 -0.75 4.18 4.54 3bk3D1 ILE 18 HB 0.01 -0.11 0.06 -0.04 1.89 1.81 3bk3D1 ILE 18 HG12 0.01 0.09 -0.16 -0.04 1.49 1.38 3bk3D1 ILE 18 HG13 0.00 -0.10 -0.40 -0.04 1.21 0.66 3bk3D1 ILE 18 HG23 0.01 0.03 -0.17 -0.04 0.93 0.76 3bk3D1 ILE 18 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 3bk3D1 PRO 19 HA 0.02 -0.02 0.28 -0.51 4.44 4.21 3bk3D1 PRO 19 HB2 0.01 0.06 0.02 -0.04 2.28 2.32 3bk3D1 PRO 19 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3bk3D1 PRO 19 HG2 0.01 0.04 0.12 -0.04 2.03 2.15 3bk3D1 PRO 19 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 3bk3D1 PRO 19 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 3bk3D1 PRO 19 HD3 0.03 0.23 0.23 -0.04 3.65 4.10 3bk3D1 ASN 20 H 0.01 0.11 0.16 -0.55 8.53 8.27 3bk3D1 ASN 20 HA 0.00 0.02 0.31 -0.75 4.76 4.34 3bk3D1 ASN 20 HB2 -0.00 0.28 0.01 -0.04 2.88 3.13 3bk3D1 ASN 20 HB3 -0.00 0.02 0.12 -0.04 2.79 2.88 3bk3D1 ASN 20 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.92 3bk3D1 ASN 20 HD22 -0.00 0.05 -0.10 -0.04 7.74 7.65 3bk3D1 ILE 21 H 0.01 0.29 -0.52 -0.55 8.25 7.48 3bk3D1 ILE 21 HA 0.00 0.22 0.85 -0.75 4.18 4.50 3bk3D1 ILE 21 HB 0.01 -0.09 0.08 -0.04 1.89 1.85 3bk3D1 ILE 21 HG12 0.00 0.09 -0.18 -0.04 1.49 1.37 3bk3D1 ILE 21 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.09 3bk3D1 ILE 21 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 3bk3D1 ILE 21 HD13 -0.00 0.03 -0.16 -0.04 0.88 0.70 3bk3D1 THR 22 H 0.02 0.41 0.17 -0.55 8.28 8.34 3bk3D1 THR 22 HA 0.02 0.22 0.20 -0.75 4.39 4.08 3bk3D1 THR 22 HB 0.05 -0.11 0.25 -0.04 4.32 4.46 3bk3D1 THR 22 HG23 0.16 0.01 -0.05 -0.04 1.22 1.30 3bk3D1 ASP 23 H 0.02 -0.03 -0.42 -0.55 8.40 7.42 3bk3D1 ASP 23 HA 0.03 0.14 0.37 -0.75 4.63 4.42 3bk3D1 ASP 23 HB2 0.01 0.05 0.08 -0.04 2.71 2.80 3bk3D1 ASP 23 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 3bk3D1 ASN 24 H 0.01 0.27 -0.42 -0.55 8.53 7.85 3bk3D1 ASN 24 HA 0.01 0.14 0.74 -0.75 4.76 4.90 3bk3D1 ASN 24 HB2 0.00 0.03 0.07 -0.04 2.88 2.95 3bk3D1 ASN 24 HB3 0.01 0.04 0.18 -0.04 2.79 2.98 3bk3D1 ASN 24 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 3bk3D1 ASN 24 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 3bk3D1 PRO 25 HA 0.02 0.12 0.17 -0.51 4.44 4.24 3bk3D1 PRO 25 HB2 0.01 -0.03 -0.25 -0.04 2.28 1.97 3bk3D1 PRO 25 HB3 0.01 0.17 -0.14 -0.04 2.02 2.01 3bk3D1 PRO 25 HG2 0.00 0.04 -0.02 -0.04 2.03 2.01 3bk3D1 PRO 25 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 3bk3D1 PRO 25 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 3bk3D1 PRO 25 HD3 0.01 0.29 0.37 -0.04 3.65 4.28 3bk3D1 CYS 26 H 0.01 -0.01 -0.88 -0.55 8.50 7.07 3bk3D1 CYS 26 HA 0.01 0.09 0.60 -0.75 4.58 4.53 3bk3D1 CYS 26 HB2 0.00 -0.00 -0.04 -0.04 2.97 2.89 3bk3D1 CYS 26 HB3 0.00 0.01 0.09 -0.04 2.97 3.04 3bk3D1 ILE 27 H 0.01 0.79 0.06 -0.55 8.25 8.56 3bk3D1 ILE 27 HA 0.00 0.29 1.15 -0.75 4.18 4.87 3bk3D1 ILE 27 HB 0.01 0.12 0.09 -0.04 1.89 2.06 3bk3D1 ILE 27 HG12 0.00 0.03 -0.08 -0.04 1.49 1.40 3bk3D1 ILE 27 HG13 0.00 -0.13 -0.21 -0.04 1.21 0.83 3bk3D1 ILE 27 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.65 3bk3D1 ILE 27 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 3bk3D1 SER 28 H -0.00 0.47 0.35 -0.55 8.46 8.74 3bk3D1 SER 28 HA -0.01 0.14 0.69 -0.75 4.49 4.55 3bk3D1 SER 28 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 3bk3D1 SER 28 HB3 -0.00 0.13 -0.25 -0.04 3.93 3.77 3bk3D1 CYS 29 H -0.05 0.32 0.27 -0.55 8.50 8.49 3bk3D1 CYS 29 HA -0.02 0.37 1.09 -0.75 4.58 5.27 3bk3D1 CYS 29 HB2 -0.04 -0.04 -0.04 -0.04 2.97 2.80 3bk3D1 CYS 29 HB3 -0.02 -0.00 -0.17 -0.04 2.97 2.74 3bk3D1 VAL 30 H -0.02 0.61 0.33 -0.55 8.24 8.61 3bk3D1 VAL 30 HA -0.05 0.22 0.84 -0.75 4.13 4.39 3bk3D1 VAL 30 HB -0.03 0.02 -0.21 -0.04 2.12 1.86 3bk3D1 VAL 30 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.69 3bk3D1 VAL 30 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.65 3bk3D1 CYS 31 H -0.02 0.41 0.18 -0.55 8.50 8.52 3bk3D1 CYS 31 HA -0.01 0.16 0.62 -0.75 4.58 4.59 3bk3D1 CYS 31 HB2 -0.02 0.04 0.02 -0.04 2.97 2.97 3bk3D1 CYS 31 HB3 -0.01 0.01 0.19 -0.04 2.97 3.12 3bk3D1 LEU 32 H -0.01 0.87 0.26 -0.55 8.37 8.95 3bk3D1 LEU 32 HA -0.00 -0.07 0.37 -0.75 4.35 3.89 3bk3D1 LEU 32 HB2 -0.00 -0.03 0.17 -0.04 1.64 1.74 3bk3D1 LEU 32 HB3 -0.01 0.05 -0.23 -0.04 1.64 1.41 3bk3D1 LEU 32 HG -0.00 -0.00 -0.10 -0.04 1.64 1.50 3bk3D1 LEU 32 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 3bk3D1 LEU 32 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 3bk3D1 ASN 33 H -0.00 0.13 0.12 -0.55 8.53 8.23 3bk3D1 ASN 33 HA -0.00 0.04 0.34 -0.75 4.76 4.38 3bk3D1 ASN 33 HB2 -0.00 0.26 0.35 -0.04 2.88 3.44 3bk3D1 ASN 33 HB3 0.00 0.02 0.23 -0.04 2.79 3.01 3bk3D1 ASN 33 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.92 3bk3D1 ASN 33 HD22 -0.00 0.10 -0.11 -0.04 7.74 7.69 3bk3D1 GLN 34 H -0.00 0.02 -0.12 -0.55 8.47 7.82 3bk3D1 GLN 34 HA -0.00 0.18 0.24 -0.75 4.36 4.03 3bk3D1 GLN 34 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 3bk3D1 GLN 34 HB3 0.00 0.04 0.19 -0.04 2.02 2.21 3bk3D1 GLN 34 HG2 0.00 -0.03 -0.60 -0.04 2.40 1.73 3bk3D1 GLN 34 HG3 0.00 0.02 -0.07 -0.04 2.39 2.29 3bk3D1 GLN 34 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 3bk3D1 GLN 34 HE22 -0.00 -0.04 -0.06 -0.04 7.69 7.54 3bk3D1 LYS 35 H -0.00 0.12 -0.86 -0.55 8.42 7.13 3bk3D1 LYS 35 HA 0.00 0.24 0.91 -0.75 4.32 4.72 3bk3D1 LYS 35 HB2 0.00 0.13 0.03 -0.04 1.87 1.99 3bk3D1 LYS 35 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.64 3bk3D1 LYS 35 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 3bk3D1 LYS 35 HG3 0.00 0.14 -0.30 -0.04 1.46 1.26 3bk3D1 LYS 35 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 3bk3D1 LYS 35 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 3bk3D1 LYS 35 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3bk3D1 LYS 35 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3bk3D1 ALA 36 H -0.00 0.23 -0.08 -0.55 8.40 8.00 3bk3D1 ALA 36 HA -0.01 0.15 0.54 -0.75 4.34 4.26 3bk3D1 ALA 36 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.28 3bk3D1 GLU 37 H -0.01 0.54 0.39 -0.55 8.60 8.98 3bk3D1 GLU 37 HA -0.00 0.11 0.81 -0.75 4.29 4.46 3bk3D1 GLU 37 HB2 -0.01 -0.01 0.18 -0.04 2.09 2.21 3bk3D1 GLU 37 HB3 -0.00 0.03 -0.03 -0.04 1.99 1.94 3bk3D1 GLU 37 HG2 -0.00 0.06 -0.12 -0.04 2.34 2.23 3bk3D1 GLU 37 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 3bk3D1 CYS 38 H -0.00 0.18 0.19 -0.55 8.50 8.32 3bk3D1 CYS 38 HA -0.01 0.33 1.34 -0.75 4.58 5.49 3bk3D1 CYS 38 HB2 -0.00 -0.03 0.00 -0.04 2.97 2.90 3bk3D1 CYS 38 HB3 -0.00 0.06 -0.02 -0.04 2.97 2.97 3bk3D1 LYS 39 H -0.00 0.65 0.42 -0.55 8.42 8.93 3bk3D1 LYS 39 HA 0.00 0.15 0.95 -0.75 4.32 4.66 3bk3D1 GLN 40 H 0.00 0.19 0.13 -0.55 8.47 8.25 3bk3D1 GLN 40 HA 0.00 0.34 1.05 -0.75 4.36 5.00 3bk3D1 GLN 40 HB2 0.00 -0.06 0.00 -0.04 2.15 2.06 3bk3D1 GLN 40 HB3 0.00 -0.04 0.16 -0.04 2.02 2.11 3bk3D1 GLN 40 HG2 0.00 0.13 -0.09 -0.04 2.40 2.40 3bk3D1 GLN 40 HG3 0.00 -0.00 -0.03 -0.04 2.39 2.32 3bk3D1 GLN 40 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3bk3D1 GLN 40 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 3bk3D1 GLU 41 H 0.00 0.60 0.26 -0.55 8.60 8.92 3bk3D1 GLU 41 HA 0.00 0.01 0.37 -0.75 4.29 3.93 3bk3D1 GLU 41 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 3bk3D1 GLU 41 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 3bk3D1 GLU 41 HG2 0.00 0.06 0.09 -0.04 2.34 2.46 3bk3D1 GLU 41 HG3 0.00 -0.04 -0.23 -0.04 2.34 2.04 3bk3D1 LYS 42 H 0.00 0.11 0.20 -0.55 8.42 8.18 3bk3D1 LYS 42 HA 0.00 0.20 0.95 -0.75 4.32 4.71 3bk3D1 LYS 42 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 3bk3D1 LYS 42 HB3 0.00 0.03 0.04 -0.04 1.79 1.83 3bk3D1 LYS 42 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 3bk3D1 LYS 42 HG3 0.00 0.05 -0.21 -0.04 1.46 1.26 3bk3D1 LYS 42 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 3bk3D1 LYS 42 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 3bk3D1 LYS 42 HE2 0.00 0.06 0.03 -0.04 2.99 3.04 3bk3D1 LYS 42 HE3 0.00 -0.04 0.06 -0.04 2.99 2.97 3bk3D1 CYS 43 H 0.00 0.17 0.11 -0.55 8.50 8.24 3bk3D1 CYS 43 HA 0.00 0.13 0.78 -0.75 4.58 4.74 3bk3D1 CYS 43 HB2 0.00 -0.00 0.03 -0.04 2.97 2.96 3bk3D1 CYS 43 HB3 0.00 0.08 -0.02 -0.04 2.97 3.00 3bk3D1 ALA 44 H 0.00 0.09 0.13 -0.55 8.40 8.07 3bk3D1 ALA 44 HA 0.00 0.08 0.44 -0.75 4.34 4.10 3bk3D1 ALA 44 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 3bk3D1 PRO 45 HA 0.00 0.01 0.49 -0.51 4.44 4.44 3bk3D1 PRO 45 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 3bk3D1 PRO 45 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 3bk3D1 PRO 45 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 3bk3D1 PRO 45 HG3 0.00 0.05 0.11 -0.04 2.03 2.14 3bk3D1 PRO 45 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 3bk3D1 PRO 45 HD3 0.00 0.24 0.22 -0.04 3.65 4.07 3bk3D1 LEU 46 H 0.00 0.10 0.13 -0.55 8.37 8.05 3bk3D1 LEU 46 HA 0.00 0.26 1.03 -0.75 4.35 4.89 3bk3D1 LEU 46 HB2 0.00 -0.19 0.16 -0.04 1.64 1.58 3bk3D1 LEU 46 HB3 0.00 0.15 -0.01 -0.04 1.64 1.73 3bk3D1 LEU 46 HG 0.00 -0.00 -0.10 -0.04 1.64 1.50 3bk3D1 LEU 46 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.71 3bk3D1 LEU 46 HD23 0.00 0.01 0.00 -0.04 0.89 0.86 3bk3D1 ALA 47 H 0.00 0.08 0.14 -0.55 8.40 8.07 3bk3D1 ALA 47 HA 0.00 0.05 0.34 -0.75 4.34 3.98 3bk3D1 ALA 47 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3bk3D1 GLU 48 H 0.00 0.13 0.19 -0.55 8.60 8.37 3bk3D1 GLU 48 HA 0.00 0.18 0.49 -0.75 4.29 4.21 3bk3D1 GLU 48 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 3bk3D1 GLU 48 HB3 0.00 -0.00 0.03 -0.04 1.99 1.98 3bk3D1 GLU 48 HG2 0.00 0.02 0.15 -0.04 2.34 2.47 3bk3D1 GLU 48 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 3bk3D1 ASP 49 H 0.00 -0.04 -0.51 -0.55 8.40 7.30 3bk3D1 ASP 49 HA 0.00 0.26 0.81 -0.75 4.63 4.95 3bk3D1 ASP 49 HB2 0.00 0.03 0.13 -0.04 2.71 2.82 3bk3D1 ASP 49 HB3 0.00 0.00 -0.04 -0.04 2.70 2.62 3bk3D1 CYS 50 H 0.00 0.30 -0.30 -0.55 8.50 7.95 3bk3D1 CYS 50 HA 0.00 0.02 0.44 -0.75 4.58 4.29 3bk3D1 CYS 50 HB2 0.00 -0.07 0.05 -0.04 2.97 2.91 3bk3D1 CYS 50 HB3 0.00 0.11 0.00 -0.04 2.97 3.04 3bk3D1 ALA 51 H 0.00 0.57 0.21 -0.55 8.40 8.63 3bk3D1 ALA 51 HA 0.00 0.25 0.95 -0.75 4.34 4.79 3bk3D1 ALA 51 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 3bk3D1 LEU 52 H 0.00 0.30 0.08 -0.55 8.37 8.20 3bk3D1 LEU 52 HA 0.00 0.16 0.76 -0.75 4.35 4.51 3bk3D1 LEU 52 HB2 0.00 -0.05 -0.26 -0.04 1.64 1.29 3bk3D1 LEU 52 HB3 0.00 -0.15 -0.00 -0.04 1.64 1.45 3bk3D1 LEU 52 HG 0.00 0.02 -0.02 -0.04 1.64 1.60 3bk3D1 LEU 52 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 3bk3D1 LEU 52 HD23 0.00 0.07 0.07 -0.04 0.89 0.98 3bk3D1 VAL 53 H 0.00 0.20 0.11 -0.55 8.24 8.00 3bk3D1 VAL 53 HA 0.00 0.13 0.99 -0.75 4.13 4.50 3bk3D1 VAL 53 HB 0.00 0.01 -0.04 -0.04 2.12 2.05 3bk3D1 VAL 53 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 3bk3D1 VAL 53 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 3bk3D1 VAL 54 H 0.00 0.71 0.36 -0.55 8.24 8.76 3bk3D1 VAL 54 HA 0.00 0.11 0.53 -0.75 4.13 4.02 3bk3D1 VAL 54 HB 0.00 0.07 -0.17 -0.04 2.12 1.98 3bk3D1 VAL 54 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 3bk3D1 VAL 54 HG23 0.00 0.00 -0.10 -0.04 0.95 0.82 3bk3D1 LYS 55 H 0.00 0.21 0.08 -0.55 8.42 8.16 3bk3D1 LYS 55 HA 0.00 0.20 0.96 -0.75 4.32 4.72 3bk3D1 LYS 55 HB2 0.00 -0.06 0.03 -0.04 1.87 1.80 3bk3D1 LYS 55 HB3 0.00 0.18 -0.17 -0.04 1.79 1.76 3bk3D1 LYS 55 HG2 0.00 0.13 -0.65 -0.04 1.46 0.89 3bk3D1 LYS 55 HG3 0.00 -0.16 -0.34 -0.04 1.46 0.92 3bk3D1 LYS 55 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 3bk3D1 LYS 55 HD3 0.00 0.27 -0.28 -0.04 1.68 1.63 3bk3D1 LYS 55 HE2 0.00 -0.10 -0.09 -0.04 2.99 2.76 3bk3D1 LYS 55 HE3 0.00 -0.08 -0.10 -0.04 2.99 2.76 3bk3D1 GLN 56 H 0.00 0.15 0.03 -0.55 8.47 8.11 3bk3D1 GLN 56 HA 0.00 0.02 0.44 -0.75 4.36 4.06 3bk3D1 GLN 56 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 3bk3D1 GLN 56 HB3 0.00 0.07 -0.01 -0.04 2.02 2.04 3bk3D1 GLN 56 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 3bk3D1 GLN 56 HG3 0.00 -0.00 0.05 -0.04 2.39 2.39 3bk3D1 GLN 56 HE21 0.00 0.00 0.00 -0.04 6.97 6.94 3bk3D1 GLN 56 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.64 3bk3D1 THR 57 H 0.00 0.06 0.15 -0.55 8.28 7.94 3bk3D1 THR 57 HA 0.00 0.04 0.27 -0.75 4.39 3.94 3bk3D1 THR 57 HB -0.00 0.01 0.09 -0.04 4.32 4.38 3bk3D1 THR 57 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 3bk3D1 GLY 58 H 0.00 0.07 0.17 -0.55 8.43 8.12 3bk3D1 GLY 58 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 3bk3D1 GLY 58 HA3 0.00 -0.02 0.38 -0.51 4.01 3.87 3bk3D1 ALA 59 H 0.00 0.76 -0.33 -0.55 8.40 8.28 3bk3D1 ALA 59 HA 0.01 0.16 0.85 -0.75 4.34 4.60 3bk3D1 ALA 59 HB3 0.00 -0.05 0.02 -0.04 1.41 1.34 3bk3D1 CYS 60 H 0.00 0.06 0.10 -0.55 8.50 8.12 3bk3D1 CYS 60 HA 0.00 0.16 0.46 -0.75 4.58 4.45 3bk3D1 CYS 60 HB2 0.01 0.14 -0.42 -0.04 2.97 2.65 3bk3D1 CYS 60 HB3 0.00 -0.04 0.05 -0.04 2.97 2.95 3bk3D1 CYS 61 H 0.00 0.02 0.04 -0.55 8.50 8.02 3bk3D1 CYS 61 HA 0.00 0.13 0.62 -0.75 4.58 4.57 3bk3D1 CYS 61 HB2 0.00 -0.04 0.04 -0.04 2.97 2.94 3bk3D1 CYS 61 HB3 0.00 0.12 -0.02 -0.04 2.97 3.03 3bk3D1 GLU 62 H 0.00 0.11 0.11 -0.55 8.60 8.27 3bk3D1 GLU 62 HA 0.00 0.21 0.62 -0.75 4.29 4.37 3bk3D1 GLU 62 HB2 0.00 -0.05 -0.07 -0.04 2.09 1.93 3bk3D1 GLU 62 HB3 0.00 0.01 -0.07 -0.04 1.99 1.89 3bk3D1 GLU 62 HG2 0.00 -0.02 0.10 -0.04 2.34 2.38 3bk3D1 GLU 62 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 3bk3D1 LYS 63 H 0.00 0.66 0.38 -0.55 8.42 8.91 3bk3D1 LYS 63 HA 0.00 0.16 0.82 -0.75 4.32 4.55 3bk3D1 LYS 63 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 3bk3D1 LYS 63 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 3bk3D1 LYS 63 HG2 0.00 0.07 -0.22 -0.04 1.46 1.27 3bk3D1 LYS 63 HG3 0.00 0.04 -0.04 -0.04 1.46 1.43 3bk3D1 LYS 63 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 3bk3D1 LYS 63 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 3bk3D1 LYS 63 HE2 0.00 0.02 0.04 -0.04 2.99 3.00 3bk3D1 LYS 63 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 3bk3D1 CYS 64 H 0.00 0.13 0.15 -0.55 8.50 8.23 3bk3D1 CYS 64 HA 0.00 0.10 0.68 -0.75 4.58 4.61 3bk3D1 CYS 64 HB2 0.00 -0.03 0.15 -0.04 2.97 3.05 3bk3D1 CYS 64 HB3 0.00 0.02 0.15 -0.04 2.97 3.09 3bk3D1 LYS 65 H 0.00 0.81 0.48 -0.55 8.42 9.16 3bk3D1 LYS 65 HA 0.00 0.14 0.75 -0.75 4.32 4.45 3bk3D1 LYS 65 HB2 0.00 -0.03 -0.11 -0.04 1.87 1.69 3bk3D1 LYS 65 HB3 0.00 0.07 -0.17 -0.04 1.79 1.65 3bk3D1 LYS 65 HG2 0.00 -0.02 -0.24 -0.04 1.46 1.15 3bk3D1 LYS 65 HG3 0.00 -0.01 0.08 -0.04 1.46 1.48 3bk3D1 LYS 65 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 3bk3D1 LYS 65 HD3 0.00 0.03 -0.11 -0.04 1.68 1.56 3bk3D1 LYS 65 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3bk3D1 LYS 65 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3bk3D1 GLY 66 H 0.00 0.26 0.09 -0.55 8.43 8.23 3bk3D1 GLY 66 HA2 0.00 0.11 0.11 -0.51 4.01 3.73 3bk3D1 GLY 66 HA3 0.00 0.19 0.36 -0.51 4.01 4.06