============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 2.566 -21.971 -2.543 -99.200 -91.000 PHE 53 1.000 -0.141 -33.328 -1.553 -99.200 -91.000 TYR 67 0.840 1.518 -38.650 4.094 -99.200 -91.000 HIS 76 0.900 -6.710 -27.567 0.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbmD1 MET 1 HA -0.05 -0.11 0.27 -0.75 4.52 3.87 2gbmD1 MET 1 HB2 -0.04 -0.05 0.05 -0.04 2.15 2.07 2gbmD1 MET 1 HB3 -0.05 0.20 0.07 -0.04 2.03 2.22 2gbmD1 MET 1 HG2 -0.09 -0.04 -0.59 -0.04 2.63 1.88 2gbmD1 MET 1 HG3 -0.08 -0.05 -0.14 -0.04 2.56 2.24 2gbmD1 MET 1 HE3 -0.09 0.06 -0.43 -0.04 2.10 1.60 2gbmD1 GLN 2 H -0.11 0.10 0.20 -0.55 8.47 8.12 2gbmD1 GLN 2 HA -0.12 0.40 1.19 -0.75 4.36 5.07 2gbmD1 GLN 2 HB2 -0.14 -0.10 0.09 -0.04 2.15 1.95 2gbmD1 GLN 2 HB3 -0.19 0.05 0.02 -0.04 2.02 1.86 2gbmD1 GLN 2 HG2 -0.04 0.06 -0.13 -0.04 2.40 2.26 2gbmD1 GLN 2 HG3 -0.04 -0.03 -0.25 -0.04 2.39 2.03 2gbmD1 GLN 2 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.89 2gbmD1 GLN 2 HE22 0.01 0.02 -0.09 -0.04 7.69 7.58 2gbmD1 ILE 3 H -0.22 0.60 0.34 -0.55 8.25 8.43 2gbmD1 ILE 3 HA -0.55 0.12 0.77 -0.75 4.18 3.76 2gbmD1 ILE 3 HB -0.19 0.14 0.03 -0.04 1.89 1.83 2gbmD1 ILE 3 HG12 -0.13 -0.03 -0.18 -0.04 1.49 1.12 2gbmD1 ILE 3 HG13 -0.12 -0.03 -0.30 -0.04 1.21 0.73 2gbmD1 ILE 3 HG23 -0.18 -0.01 -0.28 -0.04 0.93 0.42 2gbmD1 ILE 3 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.53 2gbmD1 PHE 4 H -0.27 0.72 0.32 -0.55 8.34 8.56 2gbmD1 PHE 4 HA -0.03 0.36 1.05 -0.75 4.62 5.24 2gbmD1 PHE 4 HB2 -0.03 -0.04 0.06 -0.04 3.15 3.10 2gbmD1 PHE 4 HB3 -0.03 -0.00 -0.01 -0.04 3.06 2.98 2gbmD1 PHE 4 HD2 -0.01 0.09 -0.18 -0.04 7.28 7.13 2gbmD1 PHE 4 HE2 -0.00 0.03 -0.06 -0.04 7.38 7.31 2gbmD1 PHE 4 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 2gbmD1 VAL 5 H 0.10 0.62 0.28 -0.55 8.24 8.69 2gbmD1 VAL 5 HA -0.02 0.26 0.91 -0.75 4.13 4.52 2gbmD1 VAL 5 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 2gbmD1 VAL 5 HG13 -0.01 -0.02 -0.36 -0.04 0.97 0.54 2gbmD1 VAL 5 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 2gbmD1 LYS 6 H -0.17 0.63 0.32 -0.55 8.42 8.65 2gbmD1 LYS 6 HA -0.04 0.26 0.92 -0.75 4.32 4.71 2gbmD1 LYS 6 HB2 -0.20 -0.03 0.09 -0.04 1.87 1.70 2gbmD1 LYS 6 HB3 -0.19 -0.07 0.24 -0.04 1.79 1.73 2gbmD1 LYS 6 HG2 0.02 0.10 -0.16 -0.04 1.46 1.39 2gbmD1 LYS 6 HG3 -0.01 0.06 -0.19 -0.04 1.46 1.28 2gbmD1 LYS 6 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2gbmD1 LYS 6 HD3 0.18 -0.04 -0.03 -0.04 1.68 1.75 2gbmD1 LYS 6 HE2 0.04 0.00 -0.03 -0.04 2.99 2.97 2gbmD1 LYS 6 HE3 0.03 0.10 -0.03 -0.04 2.99 3.04 2gbmD1 THR 7 H -0.00 0.69 0.30 -0.55 8.28 8.72 2gbmD1 THR 7 HA 0.01 0.12 0.44 -0.75 4.39 4.20 2gbmD1 THR 7 HB 0.01 -0.06 0.15 -0.04 4.32 4.37 2gbmD1 THR 7 HG23 0.00 0.07 -0.01 -0.04 1.22 1.25 2gbmD1 LEU 8 H 0.01 0.14 0.13 -0.55 8.37 8.11 2gbmD1 LEU 8 HA 0.02 0.22 0.37 -0.75 4.35 4.21 2gbmD1 LEU 8 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 2gbmD1 LEU 8 HB3 0.01 0.04 0.03 -0.04 1.64 1.68 2gbmD1 LEU 8 HG 0.01 -0.06 -0.08 -0.04 1.64 1.48 2gbmD1 LEU 8 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2gbmD1 LEU 8 HD23 0.02 0.04 -0.22 -0.04 0.89 0.69 2gbmD1 THR 9 H 0.01 -0.02 -0.29 -0.55 8.28 7.43 2gbmD1 THR 9 HA 0.01 0.21 0.65 -0.75 4.39 4.50 2gbmD1 THR 9 HB 0.00 0.06 0.12 -0.04 4.32 4.46 2gbmD1 THR 9 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 2gbmD1 GLY 10 H 0.01 0.40 -0.39 -0.55 8.43 7.90 2gbmD1 GLY 10 HA2 0.02 0.08 0.22 -0.51 4.01 3.82 2gbmD1 GLY 10 HA3 0.01 0.13 0.52 -0.51 4.01 4.16 2gbmD1 LYS 11 H 0.00 -0.07 -0.25 -0.55 8.42 7.55 2gbmD1 LYS 11 HA -0.01 0.16 0.60 -0.75 4.32 4.32 2gbmD1 LYS 11 HB2 0.00 -0.11 -0.00 -0.04 1.87 1.71 2gbmD1 LYS 11 HB3 -0.00 0.07 -0.10 -0.04 1.79 1.72 2gbmD1 LYS 11 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.44 2gbmD1 LYS 11 HG3 -0.00 0.00 -0.12 -0.04 1.46 1.30 2gbmD1 LYS 11 HD2 0.00 -0.06 -0.04 -0.04 1.69 1.56 2gbmD1 LYS 11 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 2gbmD1 LYS 11 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2gbmD1 LYS 11 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 2gbmD1 THR 12 H -0.02 0.22 0.12 -0.55 8.28 8.05 2gbmD1 THR 12 HA -0.01 0.24 0.84 -0.75 4.39 4.71 2gbmD1 THR 12 HB -0.07 -0.01 0.17 -0.04 4.32 4.37 2gbmD1 THR 12 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 2gbmD1 ILE 13 H 0.03 0.60 0.24 -0.55 8.25 8.57 2gbmD1 ILE 13 HA 0.03 0.17 0.85 -0.75 4.18 4.48 2gbmD1 ILE 13 HB 0.03 0.06 0.05 -0.04 1.89 1.99 2gbmD1 ILE 13 HG12 0.02 0.17 0.12 -0.04 1.49 1.76 2gbmD1 ILE 13 HG13 0.03 -0.05 -0.19 -0.04 1.21 0.95 2gbmD1 ILE 13 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 2gbmD1 ILE 13 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2gbmD1 THR 14 H 0.07 0.19 0.19 -0.55 8.28 8.18 2gbmD1 THR 14 HA 0.24 0.27 0.99 -0.75 4.39 5.14 2gbmD1 THR 14 HB 0.10 -0.02 0.12 -0.04 4.32 4.47 2gbmD1 THR 14 HG23 0.12 0.00 -0.14 -0.04 1.22 1.16 2gbmD1 LEU 15 H -0.03 0.75 0.37 -0.55 8.37 8.91 2gbmD1 LEU 15 HA -0.01 0.17 0.94 -0.75 4.35 4.70 2gbmD1 LEU 15 HB2 -0.05 -0.05 -0.08 -0.04 1.64 1.42 2gbmD1 LEU 15 HB3 -0.03 0.06 -0.10 -0.04 1.64 1.52 2gbmD1 LEU 15 HG 0.00 -0.02 -0.36 -0.04 1.64 1.22 2gbmD1 LEU 15 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.68 2gbmD1 LEU 15 HD23 0.00 0.04 -0.21 -0.04 0.89 0.68 2gbmD1 GLU 16 H -0.02 0.16 0.17 -0.55 8.60 8.37 2gbmD1 GLU 16 HA -0.05 0.35 1.09 -0.75 4.29 4.92 2gbmD1 GLU 16 HB2 -0.02 -0.04 0.09 -0.04 2.09 2.08 2gbmD1 GLU 16 HB3 -0.02 -0.07 0.14 -0.04 1.99 2.00 2gbmD1 GLU 16 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.18 2gbmD1 GLU 16 HG3 -0.03 0.24 0.12 -0.04 2.34 2.63 2gbmD1 VAL 17 H -0.05 0.71 0.24 -0.55 8.24 8.59 2gbmD1 VAL 17 HA -0.03 0.10 0.72 -0.75 4.13 4.17 2gbmD1 VAL 17 HB -0.05 -0.06 0.01 -0.04 2.12 1.98 2gbmD1 VAL 17 HG13 -0.05 -0.01 -0.41 -0.04 0.97 0.46 2gbmD1 VAL 17 HG23 -0.08 0.00 -0.39 -0.04 0.95 0.44 2gbmD1 GLU 18 H -0.03 0.17 0.17 -0.55 8.60 8.36 2gbmD1 GLU 18 HA -0.03 0.28 0.60 -0.75 4.29 4.37 2gbmD1 GLU 18 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 2gbmD1 GLU 18 HB3 -0.02 0.15 0.00 -0.04 1.99 2.08 2gbmD1 GLU 18 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 2gbmD1 GLU 18 HG3 -0.02 -0.23 -0.08 -0.04 2.34 1.97 2gbmD1 PRO 19 HA -0.04 0.11 0.43 -0.51 4.44 4.44 2gbmD1 PRO 19 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 2gbmD1 PRO 19 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 2gbmD1 PRO 19 HG2 -0.02 0.07 0.07 -0.04 2.03 2.11 2gbmD1 PRO 19 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 2gbmD1 PRO 19 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 2gbmD1 PRO 19 HD3 -0.03 0.22 0.17 -0.04 3.65 3.97 2gbmD1 SER 20 H -0.02 0.11 -0.33 -0.55 8.46 7.68 2gbmD1 SER 20 HA -0.02 0.08 0.59 -0.75 4.49 4.38 2gbmD1 SER 20 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2gbmD1 SER 20 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 2gbmD1 ASP 21 H -0.02 0.42 -0.27 -0.55 8.40 7.98 2gbmD1 ASP 21 HA -0.01 0.02 0.50 -0.75 4.63 4.39 2gbmD1 ASP 21 HB2 -0.02 0.09 0.11 -0.04 2.71 2.85 2gbmD1 ASP 21 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 2gbmD1 THR 22 H -0.00 0.06 0.19 -0.55 8.28 7.99 2gbmD1 THR 22 HA 0.02 0.26 0.64 -0.75 4.39 4.56 2gbmD1 THR 22 HB 0.02 0.22 0.20 -0.04 4.32 4.72 2gbmD1 THR 22 HG23 0.00 0.04 0.01 -0.04 1.22 1.23 2gbmD1 ILE 23 H 0.05 0.68 0.19 -0.55 8.25 8.62 2gbmD1 ILE 23 HA 0.01 0.03 0.41 -0.75 4.18 3.88 2gbmD1 ILE 23 HB 0.07 0.07 0.03 -0.04 1.89 2.01 2gbmD1 ILE 23 HG12 0.16 0.17 -0.20 -0.04 1.49 1.59 2gbmD1 ILE 23 HG13 0.12 -0.02 -0.18 -0.04 1.21 1.09 2gbmD1 ILE 23 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.64 2gbmD1 ILE 23 HD13 0.03 -0.01 -0.22 -0.04 0.88 0.64 2gbmD1 GLU 24 H 0.02 0.63 0.08 -0.55 8.60 8.79 2gbmD1 GLU 24 HA 0.01 0.05 0.44 -0.75 4.29 4.03 2gbmD1 GLU 24 HB2 0.01 0.07 0.11 -0.04 2.09 2.24 2gbmD1 GLU 24 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 2gbmD1 GLU 24 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 2gbmD1 GLU 24 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.14 2gbmD1 ASN 25 H 0.00 0.09 -0.31 -0.55 8.53 7.76 2gbmD1 ASN 25 HA -0.00 0.03 0.38 -0.75 4.76 4.42 2gbmD1 ASN 25 HB2 -0.00 0.00 0.08 -0.04 2.88 2.92 2gbmD1 ASN 25 HB3 -0.01 0.00 -0.11 -0.04 2.79 2.63 2gbmD1 ASN 25 HD21 -0.00 0.09 0.08 -0.04 7.03 7.16 2gbmD1 ASN 25 HD22 -0.01 -0.08 0.17 -0.04 7.74 7.78 2gbmD1 VAL 26 H -0.01 0.47 -0.23 -0.55 8.24 7.92 2gbmD1 VAL 26 HA -0.02 0.03 0.51 -0.75 4.13 3.91 2gbmD1 VAL 26 HB -0.01 0.12 0.08 -0.04 2.12 2.26 2gbmD1 VAL 26 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 2gbmD1 VAL 26 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 2gbmD1 LYS 27 H -0.00 0.57 -0.13 -0.55 8.42 8.30 2gbmD1 LYS 27 HA -0.00 -0.00 0.33 -0.75 4.32 3.89 2gbmD1 LYS 27 HB2 0.00 0.15 0.18 -0.04 1.87 2.16 2gbmD1 LYS 27 HB3 0.00 -0.05 -0.03 -0.04 1.79 1.66 2gbmD1 LYS 27 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 2gbmD1 LYS 27 HG3 0.00 0.08 -0.04 -0.04 1.46 1.46 2gbmD1 LYS 27 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 2gbmD1 LYS 27 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2gbmD1 LYS 27 HE2 0.01 -0.05 -0.22 -0.04 2.99 2.69 2gbmD1 LYS 27 HE3 0.01 -0.13 -0.08 -0.04 2.99 2.75 2gbmD1 ALA 28 H -0.00 0.55 -0.15 -0.55 8.40 8.25 2gbmD1 ALA 28 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 2gbmD1 ALA 28 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2gbmD1 LYS 29 H -0.01 0.53 -0.19 -0.55 8.42 8.20 2gbmD1 LYS 29 HA -0.00 0.01 0.41 -0.75 4.32 3.98 2gbmD1 LYS 29 HB2 -0.01 0.12 0.14 -0.04 1.87 2.08 2gbmD1 LYS 29 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 2gbmD1 LYS 29 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2gbmD1 LYS 29 HG3 -0.01 0.08 0.07 -0.04 1.46 1.56 2gbmD1 LYS 29 HD2 -0.02 -0.06 -0.07 -0.04 1.69 1.49 2gbmD1 LYS 29 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.66 2gbmD1 LYS 29 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.83 2gbmD1 LYS 29 HE3 -0.02 -0.12 0.03 -0.04 2.99 2.83 2gbmD1 ILE 30 H -0.00 0.54 -0.17 -0.55 8.25 8.07 2gbmD1 ILE 30 HA 0.00 0.02 0.50 -0.75 4.18 3.95 2gbmD1 ILE 30 HB 0.00 0.14 0.10 -0.04 1.89 2.09 2gbmD1 ILE 30 HG12 -0.00 -0.05 -0.08 -0.04 1.49 1.32 2gbmD1 ILE 30 HG13 -0.01 0.22 -0.01 -0.04 1.21 1.38 2gbmD1 ILE 30 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.74 2gbmD1 ILE 30 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.64 2gbmD1 GLN 31 H 0.00 0.58 -0.14 -0.55 8.47 8.37 2gbmD1 GLN 31 HA 0.00 -0.02 0.40 -0.75 4.36 3.99 2gbmD1 GLN 31 HB2 0.00 0.05 0.14 -0.04 2.15 2.30 2gbmD1 GLN 31 HB3 0.00 0.16 0.20 -0.04 2.02 2.34 2gbmD1 GLN 31 HG2 0.00 -0.02 -0.11 -0.04 2.40 2.23 2gbmD1 GLN 31 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 2gbmD1 GLN 31 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2gbmD1 GLN 31 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2gbmD1 ASP 32 H 0.00 0.57 -0.12 -0.55 8.40 8.31 2gbmD1 ASP 32 HA 0.00 -0.01 0.33 -0.75 4.63 4.20 2gbmD1 ASP 32 HB2 -0.00 0.11 0.18 -0.04 2.71 2.96 2gbmD1 ASP 32 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.63 2gbmD1 LYS 33 H 0.00 0.53 -0.15 -0.55 8.42 8.24 2gbmD1 LYS 33 HA 0.00 0.03 0.55 -0.75 4.32 4.15 2gbmD1 LYS 33 HB2 0.00 0.09 0.22 -0.04 1.87 2.14 2gbmD1 LYS 33 HB3 0.01 -0.07 -0.05 -0.04 1.79 1.64 2gbmD1 LYS 33 HG2 0.00 -0.03 0.07 -0.04 1.46 1.46 2gbmD1 LYS 33 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2gbmD1 LYS 33 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 2gbmD1 LYS 33 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 2gbmD1 LYS 33 HE2 0.01 0.01 0.09 -0.04 2.99 3.07 2gbmD1 LYS 33 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 2gbmD1 GLU 34 H 0.00 0.75 0.02 -0.55 8.60 8.82 2gbmD1 GLU 34 HA 0.00 0.02 0.44 -0.75 4.29 4.00 2gbmD1 GLU 34 HB2 0.00 0.08 0.10 -0.04 2.09 2.23 2gbmD1 GLU 34 HB3 0.00 -0.08 0.02 -0.04 1.99 1.90 2gbmD1 GLU 34 HG2 0.00 -0.08 0.02 -0.04 2.34 2.25 2gbmD1 GLU 34 HG3 0.00 0.14 0.05 -0.04 2.34 2.50 2gbmD1 GLY 35 H 0.00 0.73 -0.13 -0.55 8.43 8.49 2gbmD1 GLY 35 HA2 0.00 -0.02 0.52 -0.51 4.01 4.00 2gbmD1 GLY 35 HA3 0.00 0.05 0.31 -0.51 4.01 3.87 2gbmD1 GLY 36 H 0.00 0.36 -0.44 -0.55 8.43 7.80 2gbmD1 GLY 36 HA2 0.00 0.04 0.38 -0.51 4.01 3.92 2gbmD1 GLY 36 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 2gbmD1 GLY 37 H 0.00 0.16 -0.44 -0.55 8.43 7.61 2gbmD1 GLY 37 HA2 0.00 0.16 0.71 -0.51 4.01 4.37 2gbmD1 GLY 37 HA3 0.00 -0.03 0.30 -0.51 4.01 3.77 2gbmD1 GLY 38 H 0.00 0.16 -0.02 -0.55 8.43 8.03 2gbmD1 GLY 38 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 2gbmD1 GLY 38 HA3 0.00 0.09 0.32 -0.51 4.01 3.92 2gbmD1 GLY 39 H 0.00 -0.03 -0.52 -0.55 8.43 7.34 2gbmD1 GLY 39 HA2 0.00 0.13 0.46 -0.51 4.01 4.09 2gbmD1 GLY 39 HA3 0.00 -0.01 0.24 -0.51 4.01 3.73 2gbmD1 GLY 40 H 0.00 -0.00 -0.15 -0.55 8.43 7.73 2gbmD1 GLY 40 HA2 0.00 -0.03 0.26 -0.51 4.01 3.73 2gbmD1 GLY 40 HA3 0.00 0.24 0.78 -0.51 4.01 4.52 2gbmD1 GLY 41 H 0.00 0.11 0.10 -0.55 8.43 8.11 2gbmD1 GLY 41 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 2gbmD1 GLY 41 HA3 0.00 0.19 0.70 -0.51 4.01 4.39 2gbmD1 GLY 42 H 0.00 0.09 0.07 -0.55 8.43 8.05 2gbmD1 GLY 42 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 2gbmD1 GLY 42 HA3 0.00 0.19 0.89 -0.51 4.01 4.58 2gbmD1 GLY 43 H 0.00 0.24 0.07 -0.55 8.43 8.19 2gbmD1 GLY 43 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 2gbmD1 GLY 43 HA3 0.00 0.07 0.37 -0.51 4.01 3.95 2gbmD1 ILE 44 H 0.00 0.16 0.04 -0.55 8.25 7.90 2gbmD1 ILE 44 HA 0.00 0.23 0.96 -0.75 4.18 4.63 2gbmD1 ILE 44 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 2gbmD1 ILE 44 HG12 0.00 0.07 -0.06 -0.04 1.49 1.46 2gbmD1 ILE 44 HG13 0.00 -0.09 -0.16 -0.04 1.21 0.92 2gbmD1 ILE 44 HG23 0.01 0.05 -0.19 -0.04 0.93 0.76 2gbmD1 ILE 44 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 2gbmD1 PRO 45 HA 0.00 0.15 0.39 -0.51 4.44 4.47 2gbmD1 PRO 45 HB2 0.00 -0.09 0.03 -0.04 2.28 2.19 2gbmD1 PRO 45 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 2gbmD1 PRO 45 HG2 0.00 -0.05 0.04 -0.04 2.03 1.99 2gbmD1 PRO 45 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 2gbmD1 PRO 45 HD2 0.00 0.08 0.22 -0.04 3.68 3.95 2gbmD1 PRO 45 HD3 0.00 0.31 0.22 -0.04 3.65 4.14 2gbmD1 PRO 46 HA 0.01 0.12 0.33 -0.51 4.44 4.38 2gbmD1 PRO 46 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 2gbmD1 PRO 46 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 2gbmD1 PRO 46 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 2gbmD1 PRO 46 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2gbmD1 PRO 46 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2gbmD1 PRO 46 HD3 0.00 0.19 0.18 -0.04 3.65 3.98 2gbmD1 ASP 47 H 0.00 0.09 -0.21 -0.55 8.40 7.74 2gbmD1 ASP 47 HA 0.01 0.13 0.48 -0.75 4.63 4.49 2gbmD1 ASP 47 HB2 0.01 0.04 0.09 -0.04 2.71 2.80 2gbmD1 ASP 47 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 2gbmD1 GLN 48 H 0.01 0.39 -0.43 -0.55 8.47 7.89 2gbmD1 GLN 48 HA 0.01 0.12 0.78 -0.75 4.36 4.52 2gbmD1 GLN 48 HB2 0.01 0.16 0.04 -0.04 2.15 2.32 2gbmD1 GLN 48 HB3 0.01 -0.04 0.16 -0.04 2.02 2.10 2gbmD1 GLN 48 HG2 0.00 0.02 -0.02 -0.04 2.40 2.37 2gbmD1 GLN 48 HG3 0.00 -0.10 -0.10 -0.04 2.39 2.15 2gbmD1 GLN 48 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 2gbmD1 GLN 48 HE22 0.00 -0.04 0.00 -0.04 7.69 7.61 2gbmD1 GLN 49 H 0.01 0.42 -0.27 -0.55 8.47 8.08 2gbmD1 GLN 49 HA 0.01 0.26 1.07 -0.75 4.36 4.94 2gbmD1 GLN 49 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 2gbmD1 GLN 49 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 2gbmD1 GLN 49 HG2 0.01 0.03 -0.29 -0.04 2.40 2.11 2gbmD1 GLN 49 HG3 0.01 0.12 -0.27 -0.04 2.39 2.20 2gbmD1 GLN 49 HE21 0.01 -0.06 -0.10 -0.04 6.97 6.77 2gbmD1 GLN 49 HE22 0.01 0.13 -0.51 -0.04 7.69 7.26 2gbmD1 ARG 50 H 0.01 0.69 0.32 -0.55 8.46 8.93 2gbmD1 ARG 50 HA 0.01 0.12 0.76 -0.75 4.34 4.47 2gbmD1 ARG 50 HB2 0.01 -0.02 -0.12 -0.04 1.90 1.73 2gbmD1 ARG 50 HB3 0.00 0.03 0.01 -0.04 1.80 1.79 2gbmD1 ARG 50 HG2 0.01 -0.05 -0.66 -0.04 1.67 0.92 2gbmD1 ARG 50 HG3 0.00 -0.03 -0.21 -0.04 1.67 1.40 2gbmD1 ARG 50 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2gbmD1 ARG 50 HD3 0.01 0.11 0.07 -0.04 3.22 3.37 2gbmD1 LEU 51 H -0.00 0.17 0.15 -0.55 8.37 8.14 2gbmD1 LEU 51 HA 0.02 0.33 1.01 -0.75 4.35 4.96 2gbmD1 LEU 51 HB2 -0.02 -0.06 0.03 -0.04 1.64 1.56 2gbmD1 LEU 51 HB3 -0.01 0.03 -0.10 -0.04 1.64 1.52 2gbmD1 LEU 51 HG 0.00 -0.03 -0.20 -0.04 1.64 1.37 2gbmD1 LEU 51 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2gbmD1 LEU 51 HD23 0.01 0.03 -0.22 -0.04 0.89 0.67 2gbmD1 ILE 52 H 0.07 0.59 0.35 -0.55 8.25 8.72 2gbmD1 ILE 52 HA -0.00 0.31 0.94 -0.75 4.18 4.67 2gbmD1 ILE 52 HB 0.09 -0.06 0.08 -0.04 1.89 1.96 2gbmD1 ILE 52 HG12 0.04 0.09 -0.27 -0.04 1.49 1.31 2gbmD1 ILE 52 HG13 0.00 0.00 -0.20 -0.04 1.21 0.97 2gbmD1 ILE 52 HG23 -0.03 -0.02 -0.36 -0.04 0.93 0.48 2gbmD1 ILE 52 HD13 -0.01 0.04 -0.36 -0.04 0.88 0.51 2gbmD1 PHE 53 H 0.04 0.71 0.25 -0.55 8.34 8.80 2gbmD1 PHE 53 HA 0.04 0.15 0.75 -0.75 4.62 4.81 2gbmD1 PHE 53 HB2 -0.04 -0.01 -0.05 -0.04 3.15 3.00 2gbmD1 PHE 53 HB3 -0.11 0.02 0.02 -0.04 3.06 2.94 2gbmD1 PHE 53 HD2 0.03 0.15 0.01 -0.04 7.28 7.43 2gbmD1 PHE 53 HE2 0.04 0.07 -0.02 -0.04 7.38 7.43 2gbmD1 PHE 53 HZ 0.03 0.02 0.04 -0.04 7.32 7.37 2gbmD1 ALA 54 H -0.54 0.22 0.16 -0.55 8.40 7.70 2gbmD1 ALA 54 HA -0.37 0.04 0.35 -0.75 4.34 3.61 2gbmD1 ALA 54 HB3 -0.57 0.06 0.09 -0.04 1.41 0.94 2gbmD1 GLY 55 H -0.13 0.03 -0.33 -0.55 8.43 7.46 2gbmD1 GLY 55 HA2 -0.09 -0.02 0.22 -0.51 4.01 3.61 2gbmD1 GLY 55 HA3 -0.08 0.11 0.42 -0.51 4.01 3.95 2gbmD1 LYS 56 H -0.06 0.49 -0.37 -0.55 8.42 7.92 2gbmD1 LYS 56 HA -0.02 0.13 0.76 -0.75 4.32 4.44 2gbmD1 LYS 56 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 2gbmD1 LYS 56 HB3 0.01 -0.00 0.01 -0.04 1.79 1.77 2gbmD1 LYS 56 HG2 -0.03 0.14 -0.11 -0.04 1.46 1.42 2gbmD1 LYS 56 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.44 2gbmD1 LYS 56 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2gbmD1 LYS 56 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.55 2gbmD1 LYS 56 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2gbmD1 LYS 56 HE3 -0.01 0.06 0.00 -0.04 2.99 3.00 2gbmD1 GLN 57 H -0.01 0.14 0.16 -0.55 8.47 8.21 2gbmD1 GLN 57 HA -0.03 0.16 0.66 -0.75 4.36 4.39 2gbmD1 GLN 57 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2gbmD1 GLN 57 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 2gbmD1 GLN 57 HG2 -0.00 0.07 -0.17 -0.04 2.40 2.26 2gbmD1 GLN 57 HG3 -0.01 0.03 0.01 -0.04 2.39 2.37 2gbmD1 GLN 57 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2gbmD1 GLN 57 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2gbmD1 LEU 58 H -0.08 0.67 0.36 -0.55 8.37 8.78 2gbmD1 LEU 58 HA -0.28 0.11 0.66 -0.75 4.35 4.09 2gbmD1 LEU 58 HB2 -0.13 -0.06 -0.01 -0.04 1.64 1.41 2gbmD1 LEU 58 HB3 -0.35 -0.02 -0.06 -0.04 1.64 1.17 2gbmD1 LEU 58 HG -0.18 0.11 -0.12 -0.04 1.64 1.41 2gbmD1 LEU 58 HD13 -0.17 -0.02 -0.23 -0.04 0.93 0.47 2gbmD1 LEU 58 HD23 -1.08 0.01 -0.21 -0.04 0.89 -0.42 2gbmD1 GLU 59 H 0.27 0.17 0.16 -0.55 8.60 8.65 2gbmD1 GLU 59 HA 0.06 0.18 0.75 -0.75 4.29 4.52 2gbmD1 GLU 59 HB2 0.17 -0.01 0.14 -0.04 2.09 2.35 2gbmD1 GLU 59 HB3 0.08 -0.08 0.05 -0.04 1.99 1.99 2gbmD1 GLU 59 HG2 0.13 0.08 -0.01 -0.04 2.34 2.50 2gbmD1 GLU 59 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 2gbmD1 ASP 60 H 0.04 0.23 0.18 -0.55 8.40 8.30 2gbmD1 ASP 60 HA 0.04 0.04 0.16 -0.75 4.63 4.11 2gbmD1 ASP 60 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 2gbmD1 ASP 60 HB3 0.02 -0.06 0.07 -0.04 2.70 2.69 2gbmD1 GLY 61 H 0.05 0.06 -0.22 -0.55 8.43 7.77 2gbmD1 GLY 61 HA2 0.02 0.10 0.65 -0.51 4.01 4.27 2gbmD1 GLY 61 HA3 0.02 0.03 0.30 -0.51 4.01 3.85 2gbmD1 ARG 62 H 0.08 0.24 -0.16 -0.55 8.46 8.06 2gbmD1 ARG 62 HA -0.02 0.14 0.73 -0.75 4.34 4.44 2gbmD1 ARG 62 HB2 0.16 0.07 0.09 -0.04 1.90 2.18 2gbmD1 ARG 62 HB3 -0.23 0.00 0.12 -0.04 1.80 1.66 2gbmD1 ARG 62 HG2 -0.06 0.04 0.01 -0.04 1.67 1.62 2gbmD1 ARG 62 HG3 0.02 -0.13 -0.03 -0.04 1.67 1.49 2gbmD1 ARG 62 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2gbmD1 ARG 62 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.18 2gbmD1 THR 63 H -0.06 0.07 0.16 -0.55 8.28 7.91 2gbmD1 THR 63 HA 0.02 0.27 0.72 -0.75 4.39 4.64 2gbmD1 THR 63 HB -0.01 0.16 0.08 -0.04 4.32 4.51 2gbmD1 THR 63 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 2gbmD1 LEU 64 H 0.00 0.56 0.15 -0.55 8.37 8.54 2gbmD1 LEU 64 HA 0.04 0.03 0.37 -0.75 4.35 4.03 2gbmD1 LEU 64 HB2 -0.04 0.07 0.19 -0.04 1.64 1.83 2gbmD1 LEU 64 HB3 -0.07 0.06 -0.00 -0.04 1.64 1.58 2gbmD1 LEU 64 HG -0.03 0.12 -0.05 -0.04 1.64 1.64 2gbmD1 LEU 64 HD13 -0.07 0.03 -0.19 -0.04 0.93 0.66 2gbmD1 LEU 64 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 2gbmD1 SER 65 H -0.02 0.49 0.02 -0.55 8.46 8.40 2gbmD1 SER 65 HA -0.02 0.08 0.38 -0.75 4.49 4.18 2gbmD1 SER 65 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.90 2gbmD1 SER 65 HB3 -0.03 0.02 -0.03 -0.04 3.93 3.85 2gbmD1 ASP 66 H -0.07 0.06 -0.32 -0.55 8.40 7.53 2gbmD1 ASP 66 HA -0.12 0.06 0.39 -0.75 4.63 4.20 2gbmD1 ASP 66 HB2 -0.30 0.17 0.12 -0.04 2.71 2.66 2gbmD1 ASP 66 HB3 -0.45 0.03 0.05 -0.04 2.70 2.29 2gbmD1 TYR 67 H 0.04 0.36 -0.50 -0.55 8.29 7.64 2gbmD1 TYR 67 HA 0.07 0.18 0.81 -0.75 4.56 4.86 2gbmD1 TYR 67 HB2 -0.02 0.05 0.02 -0.04 3.06 3.07 2gbmD1 TYR 67 HB3 0.15 -0.01 0.06 -0.04 2.98 3.14 2gbmD1 TYR 67 HD2 0.04 0.09 -0.09 -0.04 7.15 7.15 2gbmD1 TYR 67 HE2 0.03 0.04 -0.04 -0.04 6.85 6.83 2gbmD1 ASN 68 H 0.05 0.44 -0.22 -0.55 8.53 8.25 2gbmD1 ASN 68 HA 0.05 0.01 0.27 -0.75 4.76 4.34 2gbmD1 ASN 68 HB2 0.11 -0.02 -0.35 -0.04 2.88 2.58 2gbmD1 ASN 68 HB3 0.21 0.10 0.14 -0.04 2.79 3.21 2gbmD1 ASN 68 HD21 0.06 -0.04 0.01 -0.04 7.03 7.01 2gbmD1 ASN 68 HD22 0.08 0.02 -0.01 -0.04 7.74 7.79 2gbmD1 ILE 69 H -0.04 0.41 -0.18 -0.55 8.25 7.89 2gbmD1 ILE 69 HA -0.44 0.08 0.57 -0.75 4.18 3.63 2gbmD1 ILE 69 HB -0.19 -0.06 0.07 -0.04 1.89 1.66 2gbmD1 ILE 69 HG12 -1.73 0.00 -0.11 -0.04 1.49 -0.39 2gbmD1 ILE 69 HG13 -0.40 0.08 -0.25 -0.04 1.21 0.60 2gbmD1 ILE 69 HG23 -0.33 -0.01 -0.23 -0.04 0.93 0.31 2gbmD1 ILE 69 HD13 -0.23 -0.02 -0.11 -0.04 0.88 0.48 2gbmD1 GLN 70 H -0.08 0.16 0.13 -0.55 8.47 8.13 2gbmD1 GLN 70 HA -0.06 0.16 0.78 -0.75 4.36 4.49 2gbmD1 GLN 70 HB2 -0.01 -0.12 0.14 -0.04 2.15 2.12 2gbmD1 GLN 70 HB3 0.00 0.04 -0.18 -0.04 2.02 1.83 2gbmD1 GLN 70 HG2 0.05 -0.01 0.03 -0.04 2.40 2.42 2gbmD1 GLN 70 HG3 0.02 0.18 -0.09 -0.04 2.39 2.45 2gbmD1 GLN 70 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 2gbmD1 GLN 70 HE22 0.05 0.05 -0.01 -0.04 7.69 7.73 2gbmD1 LYS 71 H -0.04 0.10 0.12 -0.55 8.42 8.05 2gbmD1 LYS 71 HA -0.11 0.13 0.50 -0.75 4.32 4.09 2gbmD1 LYS 71 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 2gbmD1 LYS 71 HB3 -0.04 0.04 0.09 -0.04 1.79 1.83 2gbmD1 LYS 71 HG2 -0.05 -0.01 0.12 -0.04 1.46 1.48 2gbmD1 LYS 71 HG3 -0.04 -0.05 0.13 -0.04 1.46 1.45 2gbmD1 LYS 71 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.68 2gbmD1 LYS 71 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 2gbmD1 LYS 71 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.97 2gbmD1 LYS 71 HE3 -0.02 0.04 0.06 -0.04 2.99 3.03 2gbmD1 GLU 72 H -0.25 0.76 0.44 -0.55 8.60 9.01 2gbmD1 GLU 72 HA -0.53 -0.01 0.34 -0.75 4.29 3.34 2gbmD1 GLU 72 HB2 0.07 0.14 0.08 -0.04 2.09 2.34 2gbmD1 GLU 72 HB3 0.25 -0.04 0.13 -0.04 1.99 2.29 2gbmD1 GLU 72 HG2 -0.00 -0.11 -0.55 -0.04 2.34 1.63 2gbmD1 GLU 72 HG3 0.07 -0.00 -0.10 -0.04 2.34 2.26 2gbmD1 SER 73 H -0.11 0.45 -0.37 -0.55 8.46 7.89 2gbmD1 SER 73 HA 0.13 0.07 0.67 -0.75 4.49 4.61 2gbmD1 SER 73 HB2 -0.18 0.02 0.04 -0.04 3.95 3.80 2gbmD1 SER 73 HB3 -0.03 -0.00 0.01 -0.04 3.93 3.87 2gbmD1 THR 74 H 0.26 0.16 0.21 -0.55 8.28 8.35 2gbmD1 THR 74 HA 0.12 0.29 1.02 -0.75 4.39 5.06 2gbmD1 THR 74 HB 0.16 -0.05 0.13 -0.04 4.32 4.52 2gbmD1 THR 74 HG23 -0.10 -0.01 -0.18 -0.04 1.22 0.89 2gbmD1 LEU 75 H 0.01 0.65 0.38 -0.55 8.37 8.87 2gbmD1 LEU 75 HA 0.23 0.24 1.03 -0.75 4.35 5.10 2gbmD1 LEU 75 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 2gbmD1 LEU 75 HB3 0.04 -0.02 0.04 -0.04 1.64 1.66 2gbmD1 LEU 75 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 2gbmD1 LEU 75 HD13 -0.15 -0.01 -0.37 -0.04 0.93 0.37 2gbmD1 LEU 75 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.61 2gbmD1 HIS 76 H 0.21 0.58 0.38 -0.55 8.41 9.03 2gbmD1 HIS 76 HA 0.04 0.17 1.07 -0.75 4.63 5.15 2gbmD1 HIS 76 HB2 0.02 -0.08 0.06 -0.04 3.26 3.23 2gbmD1 HIS 76 HB3 0.02 0.11 -0.06 -0.04 3.20 3.22 2gbmD1 HIS 76 HD2 0.06 0.02 -0.17 -0.04 6.97 6.83 2gbmD1 HIS 76 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 2gbmD1 LEU 77 H 0.05 0.72 0.29 -0.55 8.37 8.88 2gbmD1 LEU 77 HA 0.04 0.24 0.95 -0.75 4.35 4.83 2gbmD1 LEU 77 HB2 0.02 0.08 0.20 -0.04 1.64 1.91 2gbmD1 LEU 77 HB3 0.02 -0.03 -0.10 -0.04 1.64 1.49 2gbmD1 LEU 77 HG 0.01 -0.03 -0.13 -0.04 1.64 1.45 2gbmD1 LEU 77 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 2gbmD1 LEU 77 HD23 0.01 0.03 -0.13 -0.04 0.89 0.76 2gbmD1 VAL 78 H 0.03 0.63 0.39 -0.55 8.24 8.73 2gbmD1 VAL 78 HA 0.03 0.16 0.83 -0.75 4.13 4.40 2gbmD1 VAL 78 HB 0.01 0.02 0.10 -0.04 2.12 2.21 2gbmD1 VAL 78 HG13 0.03 0.00 -0.33 -0.04 0.97 0.64 2gbmD1 VAL 78 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 2gbmD1 LEU 79 H 0.01 0.14 0.17 -0.55 8.37 8.14 2gbmD1 LEU 79 HA 0.01 0.24 0.84 -0.75 4.35 4.69 2gbmD1 LEU 79 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2gbmD1 LEU 79 HB3 0.01 0.13 0.00 -0.04 1.64 1.74 2gbmD1 LEU 79 HG 0.01 -0.06 0.02 -0.04 1.64 1.56 2gbmD1 LEU 79 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2gbmD1 LEU 79 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2gbmD1 ARG 80 H 0.01 0.60 0.10 -0.55 8.46 8.62 2gbmD1 ARG 80 HA 0.00 0.07 0.06 -0.75 4.34 3.72 2gbmD1 ARG 80 HB2 0.01 -0.02 0.00 -0.04 1.90 1.85 2gbmD1 ARG 80 HB3 0.01 0.06 -0.17 -0.04 1.80 1.65 2gbmD1 ARG 80 HG2 0.01 0.06 0.12 -0.04 1.67 1.82 2gbmD1 ARG 80 HG3 0.00 -0.04 0.03 -0.04 1.67 1.63 2gbmD1 ARG 80 HD2 0.00 -0.05 0.03 -0.04 3.22 3.17 2gbmD1 ARG 80 HD3 0.01 0.24 0.13 -0.04 3.22 3.56