============================================================================= 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 -0.447 -10.835 10.774 -99.200 -91.000 PHE 53 1.000 -2.474 -15.012 -0.402 -99.200 -91.000 TYR 67 0.840 2.236 -16.436 -6.115 -99.200 -91.000 HIS 76 0.900 -1.983 -21.026 6.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gbnA1 MET 1 HA -0.04 -0.10 0.26 -0.75 4.52 3.89 2gbnA1 MET 1 HB2 -0.06 -0.07 0.04 -0.04 2.15 2.01 2gbnA1 MET 1 HB3 -0.04 -0.04 0.09 -0.04 2.03 2.00 2gbnA1 MET 1 HG2 -0.05 0.18 0.01 -0.04 2.63 2.73 2gbnA1 MET 1 HG3 -0.07 -0.08 -0.25 -0.04 2.56 2.12 2gbnA1 MET 1 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.99 2gbnA1 GLN 2 H -0.07 0.04 0.18 -0.55 8.47 8.07 2gbnA1 GLN 2 HA -0.05 0.29 0.76 -0.75 4.36 4.61 2gbnA1 GLN 2 HB2 -0.05 -0.07 0.15 -0.04 2.15 2.14 2gbnA1 GLN 2 HB3 -0.09 0.01 -0.10 -0.04 2.02 1.80 2gbnA1 GLN 2 HG2 0.04 0.03 -0.11 -0.04 2.40 2.32 2gbnA1 GLN 2 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.29 2gbnA1 GLN 2 HE21 0.08 0.00 -0.04 -0.04 6.97 6.97 2gbnA1 GLN 2 HE22 0.06 0.01 -0.09 -0.04 7.69 7.63 2gbnA1 ILE 3 H -0.10 0.66 0.40 -0.55 8.25 8.66 2gbnA1 ILE 3 HA -0.48 0.04 0.61 -0.75 4.18 3.59 2gbnA1 ILE 3 HB -0.17 0.10 0.08 -0.04 1.89 1.85 2gbnA1 ILE 3 HG12 -0.08 0.08 -0.05 -0.04 1.49 1.40 2gbnA1 ILE 3 HG13 -0.06 -0.03 -0.35 -0.04 1.21 0.73 2gbnA1 ILE 3 HG23 -0.18 -0.00 -0.18 -0.04 0.93 0.53 2gbnA1 ILE 3 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 2gbnA1 PHE 4 H -0.22 0.76 0.32 -0.55 8.34 8.65 2gbnA1 PHE 4 HA -0.03 0.30 1.07 -0.75 4.62 5.21 2gbnA1 PHE 4 HB2 -0.04 -0.05 0.01 -0.04 3.15 3.03 2gbnA1 PHE 4 HB3 -0.03 -0.00 -0.09 -0.04 3.06 2.90 2gbnA1 PHE 4 HD2 -0.02 0.03 -0.28 -0.04 7.28 6.98 2gbnA1 PHE 4 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.27 2gbnA1 PHE 4 HZ -0.00 0.00 -0.06 -0.04 7.32 7.22 2gbnA1 VAL 5 H 0.09 0.68 0.27 -0.55 8.24 8.73 2gbnA1 VAL 5 HA -0.02 0.25 0.98 -0.75 4.13 4.59 2gbnA1 VAL 5 HB 0.02 0.01 0.02 -0.04 2.12 2.13 2gbnA1 VAL 5 HG13 0.01 -0.02 -0.33 -0.04 0.97 0.58 2gbnA1 VAL 5 HG23 -0.01 -0.01 -0.33 -0.04 0.95 0.56 2gbnA1 LYS 6 H -0.07 0.63 0.36 -0.55 8.42 8.78 2gbnA1 LYS 6 HA 0.03 0.25 0.93 -0.75 4.32 4.78 2gbnA1 LYS 6 HB2 0.05 -0.01 0.11 -0.04 1.87 1.98 2gbnA1 LYS 6 HB3 0.17 -0.08 0.23 -0.04 1.79 2.07 2gbnA1 LYS 6 HG2 0.08 0.12 -0.15 -0.04 1.46 1.47 2gbnA1 LYS 6 HG3 0.06 0.07 -0.17 -0.04 1.46 1.37 2gbnA1 LYS 6 HD2 0.17 -0.03 -0.03 -0.04 1.69 1.75 2gbnA1 LYS 6 HD3 0.20 -0.03 -0.03 -0.04 1.68 1.77 2gbnA1 LYS 6 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2gbnA1 LYS 6 HE3 0.05 0.13 -0.00 -0.04 2.99 3.12 2gbnA1 THR 7 H 0.03 0.67 0.28 -0.55 8.28 8.71 2gbnA1 THR 7 HA 0.03 0.11 0.55 -0.75 4.39 4.32 2gbnA1 THR 7 HB 0.02 -0.07 0.13 -0.04 4.32 4.36 2gbnA1 THR 7 HG23 0.01 0.07 -0.04 -0.04 1.22 1.22 2gbnA1 LEU 8 H 0.02 0.15 0.13 -0.55 8.37 8.12 2gbnA1 LEU 8 HA 0.02 0.19 0.35 -0.75 4.35 4.15 2gbnA1 LEU 8 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 2gbnA1 LEU 8 HB3 0.01 0.04 0.01 -0.04 1.64 1.67 2gbnA1 LEU 8 HG 0.02 -0.04 -0.07 -0.04 1.64 1.51 2gbnA1 LEU 8 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 2gbnA1 LEU 8 HD23 0.01 0.03 -0.17 -0.04 0.89 0.73 2gbnA1 THR 9 H 0.01 -0.01 -0.28 -0.55 8.28 7.46 2gbnA1 THR 9 HA 0.01 0.19 0.64 -0.75 4.39 4.48 2gbnA1 THR 9 HB 0.01 0.03 0.11 -0.04 4.32 4.43 2gbnA1 THR 9 HG23 0.01 0.03 0.05 -0.04 1.22 1.26 2gbnA1 GLY 10 H 0.02 0.38 -0.37 -0.55 8.43 7.91 2gbnA1 GLY 10 HA2 0.03 0.07 0.22 -0.51 4.01 3.82 2gbnA1 GLY 10 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 2gbnA1 LYS 11 H 0.01 -0.09 -0.23 -0.55 8.42 7.55 2gbnA1 LYS 11 HA 0.00 0.12 0.48 -0.75 4.32 4.17 2gbnA1 LYS 11 HB2 0.01 -0.13 0.04 -0.04 1.87 1.75 2gbnA1 LYS 11 HB3 0.00 0.10 -0.10 -0.04 1.79 1.75 2gbnA1 LYS 11 HG2 0.00 0.06 -0.03 -0.04 1.46 1.44 2gbnA1 LYS 11 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 2gbnA1 LYS 11 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 2gbnA1 LYS 11 HD3 0.00 0.08 -0.04 -0.04 1.68 1.67 2gbnA1 LYS 11 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2gbnA1 LYS 11 HE3 0.00 -0.03 -0.12 -0.04 2.99 2.80 2gbnA1 THR 12 H -0.01 0.18 0.16 -0.55 8.28 8.06 2gbnA1 THR 12 HA 0.01 0.30 1.06 -0.75 4.39 5.00 2gbnA1 THR 12 HB -0.05 -0.02 0.09 -0.04 4.32 4.30 2gbnA1 THR 12 HG23 -0.03 -0.01 -0.29 -0.04 1.22 0.85 2gbnA1 ILE 13 H 0.02 0.70 0.26 -0.55 8.25 8.69 2gbnA1 ILE 13 HA 0.01 0.12 0.73 -0.75 4.18 4.28 2gbnA1 ILE 13 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 2gbnA1 ILE 13 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.34 2gbnA1 ILE 13 HG13 0.01 0.03 -0.04 -0.04 1.21 1.17 2gbnA1 ILE 13 HG23 0.02 0.04 -0.16 -0.04 0.93 0.79 2gbnA1 ILE 13 HD13 0.01 0.02 -0.20 -0.04 0.88 0.66 2gbnA1 THR 14 H 0.03 0.15 0.19 -0.55 8.28 8.11 2gbnA1 THR 14 HA 0.22 0.25 0.89 -0.75 4.39 5.00 2gbnA1 THR 14 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 2gbnA1 THR 14 HG23 0.22 0.00 -0.07 -0.04 1.22 1.33 2gbnA1 LEU 15 H 0.06 0.66 0.35 -0.55 8.37 8.90 2gbnA1 LEU 15 HA 0.02 0.09 0.75 -0.75 4.35 4.45 2gbnA1 LEU 15 HB2 0.02 0.03 -0.29 -0.04 1.64 1.36 2gbnA1 LEU 15 HB3 0.00 -0.04 -0.07 -0.04 1.64 1.49 2gbnA1 LEU 15 HG -0.01 0.19 -0.39 -0.04 1.64 1.38 2gbnA1 LEU 15 HD13 0.00 -0.04 0.02 -0.04 0.93 0.88 2gbnA1 LEU 15 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.69 2gbnA1 GLU 16 H 0.00 0.11 0.13 -0.55 8.60 8.30 2gbnA1 GLU 16 HA -0.02 0.21 0.60 -0.75 4.29 4.33 2gbnA1 GLU 16 HB2 -0.01 0.10 0.01 -0.04 2.09 2.16 2gbnA1 GLU 16 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.95 2gbnA1 GLU 16 HG2 -0.00 -0.04 0.10 -0.04 2.34 2.36 2gbnA1 GLU 16 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 2gbnA1 VAL 17 H -0.04 0.98 0.38 -0.55 8.24 9.01 2gbnA1 VAL 17 HA -0.02 0.04 0.71 -0.75 4.13 4.11 2gbnA1 VAL 17 HB -0.04 -0.05 0.01 -0.04 2.12 2.00 2gbnA1 VAL 17 HG13 -0.03 -0.02 -0.35 -0.04 0.97 0.53 2gbnA1 VAL 17 HG23 -0.07 0.03 -0.22 -0.04 0.95 0.65 2gbnA1 GLU 18 H -0.02 0.06 0.16 -0.55 8.60 8.25 2gbnA1 GLU 18 HA -0.03 0.41 1.01 -0.75 4.29 4.94 2gbnA1 GLU 18 HB2 -0.02 -0.10 0.10 -0.04 2.09 2.03 2gbnA1 GLU 18 HB3 -0.02 -0.03 0.17 -0.04 1.99 2.07 2gbnA1 GLU 18 HG2 -0.02 -0.03 -0.28 -0.04 2.34 1.98 2gbnA1 GLU 18 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 2gbnA1 PRO 19 HA -0.03 0.09 0.62 -0.51 4.44 4.61 2gbnA1 PRO 19 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 2gbnA1 PRO 19 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 2gbnA1 PRO 19 HG2 -0.02 0.07 0.07 -0.04 2.03 2.10 2gbnA1 PRO 19 HG3 -0.03 0.14 0.04 -0.04 2.03 2.13 2gbnA1 PRO 19 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2gbnA1 PRO 19 HD3 -0.03 0.28 0.17 -0.04 3.65 4.03 2gbnA1 SER 20 H -0.02 0.11 -0.24 -0.55 8.46 7.77 2gbnA1 SER 20 HA -0.01 0.10 0.59 -0.75 4.49 4.42 2gbnA1 SER 20 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2gbnA1 SER 20 HB3 -0.01 0.02 0.06 -0.04 3.93 3.95 2gbnA1 ASP 21 H -0.01 0.37 -0.32 -0.55 8.40 7.89 2gbnA1 ASP 21 HA -0.00 0.01 0.50 -0.75 4.63 4.38 2gbnA1 ASP 21 HB2 -0.02 0.10 0.12 -0.04 2.71 2.87 2gbnA1 ASP 21 HB3 -0.01 0.05 0.00 -0.04 2.70 2.70 2gbnA1 THR 22 H 0.00 0.08 0.23 -0.55 8.28 8.05 2gbnA1 THR 22 HA 0.02 0.30 0.66 -0.75 4.39 4.62 2gbnA1 THR 22 HB 0.02 0.19 0.12 -0.04 4.32 4.61 2gbnA1 THR 22 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2gbnA1 ILE 23 H 0.05 0.70 0.22 -0.55 8.25 8.67 2gbnA1 ILE 23 HA 0.00 0.01 0.44 -0.75 4.18 3.88 2gbnA1 ILE 23 HB 0.04 0.12 0.09 -0.04 1.89 2.09 2gbnA1 ILE 23 HG12 0.12 0.17 -0.12 -0.04 1.49 1.62 2gbnA1 ILE 23 HG13 -0.01 -0.07 -0.20 -0.04 1.21 0.88 2gbnA1 ILE 23 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 2gbnA1 ILE 23 HD13 0.01 -0.02 -0.19 -0.04 0.88 0.63 2gbnA1 GLU 24 H 0.02 0.72 0.10 -0.55 8.60 8.88 2gbnA1 GLU 24 HA 0.01 0.05 0.43 -0.75 4.29 4.03 2gbnA1 GLU 24 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 2gbnA1 GLU 24 HB3 0.01 -0.03 0.03 -0.04 1.99 1.95 2gbnA1 GLU 24 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.10 2gbnA1 GLU 24 HG3 0.01 -0.00 0.01 -0.04 2.34 2.31 2gbnA1 ASN 25 H 0.01 0.18 -0.39 -0.55 8.53 7.78 2gbnA1 ASN 25 HA 0.00 0.07 0.38 -0.75 4.76 4.46 2gbnA1 ASN 25 HB2 0.00 0.02 0.19 -0.04 2.88 3.05 2gbnA1 ASN 25 HB3 -0.00 0.02 0.04 -0.04 2.79 2.81 2gbnA1 ASN 25 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 2gbnA1 ASN 25 HD22 0.00 -0.05 0.07 -0.04 7.74 7.73 2gbnA1 VAL 26 H -0.00 0.53 -0.08 -0.55 8.24 8.14 2gbnA1 VAL 26 HA -0.01 0.03 0.38 -0.75 4.13 3.77 2gbnA1 VAL 26 HB -0.01 0.11 0.12 -0.04 2.12 2.29 2gbnA1 VAL 26 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 2gbnA1 VAL 26 HG23 -0.02 0.03 -0.10 -0.04 0.95 0.82 2gbnA1 LYS 27 H -0.00 0.65 -0.15 -0.55 8.42 8.37 2gbnA1 LYS 27 HA 0.00 -0.02 0.32 -0.75 4.32 3.87 2gbnA1 LYS 27 HB2 0.00 0.10 0.08 -0.04 1.87 2.02 2gbnA1 LYS 27 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 2gbnA1 LYS 27 HG2 0.00 -0.08 -0.10 -0.04 1.46 1.25 2gbnA1 LYS 27 HG3 -0.00 0.18 -0.04 -0.04 1.46 1.56 2gbnA1 LYS 27 HD2 0.01 0.02 -0.18 -0.04 1.69 1.50 2gbnA1 LYS 27 HD3 0.00 -0.14 -0.17 -0.04 1.68 1.34 2gbnA1 LYS 27 HE2 0.01 -0.14 -0.12 -0.04 2.99 2.70 2gbnA1 LYS 27 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.81 2gbnA1 ALA 28 H 0.00 0.50 -0.19 -0.55 8.40 8.17 2gbnA1 ALA 28 HA 0.00 -0.00 0.48 -0.75 4.34 4.07 2gbnA1 ALA 28 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2gbnA1 LYS 29 H 0.00 0.57 -0.11 -0.55 8.42 8.33 2gbnA1 LYS 29 HA 0.00 0.01 0.50 -0.75 4.32 4.08 2gbnA1 LYS 29 HB2 -0.00 0.09 0.14 -0.04 1.87 2.07 2gbnA1 LYS 29 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2gbnA1 LYS 29 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 2gbnA1 LYS 29 HG3 -0.00 0.22 0.07 -0.04 1.46 1.70 2gbnA1 LYS 29 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 2gbnA1 LYS 29 HD3 -0.00 -0.05 -0.00 -0.04 1.68 1.59 2gbnA1 LYS 29 HE2 -0.01 -0.08 -0.14 -0.04 2.99 2.72 2gbnA1 LYS 29 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2gbnA1 ILE 30 H 0.00 0.64 -0.13 -0.55 8.25 8.21 2gbnA1 ILE 30 HA 0.01 0.03 0.36 -0.75 4.18 3.83 2gbnA1 ILE 30 HB 0.01 0.08 0.09 -0.04 1.89 2.03 2gbnA1 ILE 30 HG12 -0.00 0.25 -0.04 -0.04 1.49 1.66 2gbnA1 ILE 30 HG13 0.00 -0.07 -0.14 -0.04 1.21 0.96 2gbnA1 ILE 30 HG23 0.01 -0.03 -0.17 -0.04 0.93 0.71 2gbnA1 ILE 30 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 2gbnA1 GLN 31 H 0.00 0.52 -0.15 -0.55 8.47 8.30 2gbnA1 GLN 31 HA 0.01 -0.05 0.37 -0.75 4.36 3.93 2gbnA1 GLN 31 HB2 0.01 0.07 0.13 -0.04 2.15 2.31 2gbnA1 GLN 31 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 2gbnA1 GLN 31 HG2 0.00 0.02 -0.04 -0.04 2.40 2.34 2gbnA1 GLN 31 HG3 0.00 -0.10 0.01 -0.04 2.39 2.27 2gbnA1 GLN 31 HE21 0.01 0.09 0.05 -0.04 6.97 7.07 2gbnA1 GLN 31 HE22 0.00 -0.04 -0.14 -0.04 7.69 7.47 2gbnA1 ASP 32 H 0.00 0.57 -0.10 -0.55 8.40 8.33 2gbnA1 ASP 32 HA 0.00 -0.00 0.51 -0.75 4.63 4.39 2gbnA1 ASP 32 HB2 0.00 0.10 0.22 -0.04 2.71 2.99 2gbnA1 ASP 32 HB3 0.00 -0.02 -0.02 -0.04 2.70 2.62 2gbnA1 LYS 33 H 0.00 0.67 -0.05 -0.55 8.42 8.49 2gbnA1 LYS 33 HA 0.00 -0.00 0.52 -0.75 4.32 4.09 2gbnA1 LYS 33 HB2 0.01 0.17 0.22 -0.04 1.87 2.22 2gbnA1 LYS 33 HB3 0.01 -0.07 -0.07 -0.04 1.79 1.61 2gbnA1 LYS 33 HG2 0.01 -0.03 0.09 -0.04 1.46 1.48 2gbnA1 LYS 33 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 2gbnA1 LYS 33 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2gbnA1 LYS 33 HD3 0.01 -0.05 0.05 -0.04 1.68 1.65 2gbnA1 LYS 33 HE2 0.01 -0.06 0.10 -0.04 2.99 3.01 2gbnA1 LYS 33 HE3 0.02 0.05 0.10 -0.04 2.99 3.11 2gbnA1 GLU 34 H 0.01 0.47 -0.10 -0.55 8.60 8.43 2gbnA1 GLU 34 HA 0.00 0.06 0.42 -0.75 4.29 4.02 2gbnA1 GLU 34 HB2 0.01 -0.08 0.05 -0.04 2.09 2.02 2gbnA1 GLU 34 HB3 0.01 0.02 0.04 -0.04 1.99 2.01 2gbnA1 GLU 34 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 2gbnA1 GLU 34 HG3 0.01 -0.03 -0.20 -0.04 2.34 2.07 2gbnA1 GLY 35 H 0.00 0.49 -0.20 -0.55 8.43 8.18 2gbnA1 GLY 35 HA2 0.00 0.02 0.33 -0.51 4.01 3.86 2gbnA1 GLY 35 HA3 0.00 0.08 0.07 -0.51 4.01 3.65 2gbnA1 GLY 36 H 0.00 0.06 0.01 -0.55 8.43 7.96 2gbnA1 GLY 36 HA2 0.00 -0.18 0.31 -0.51 4.01 3.64 2gbnA1 GLY 36 HA3 0.00 0.18 0.30 -0.51 4.01 3.98 2gbnA1 GLY 37 H 0.00 0.11 -0.21 -0.55 8.43 7.79 2gbnA1 GLY 37 HA2 0.00 0.16 0.91 -0.51 4.01 4.58 2gbnA1 GLY 37 HA3 0.00 0.15 0.29 -0.51 4.01 3.94 2gbnA1 GLY 38 H 0.00 0.20 0.16 -0.55 8.43 8.25 2gbnA1 GLY 38 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 2gbnA1 GLY 38 HA3 0.00 0.12 0.54 -0.51 4.01 4.16 2gbnA1 GLY 39 H 0.00 0.11 -0.05 -0.55 8.43 7.95 2gbnA1 GLY 39 HA2 0.00 0.05 0.26 -0.51 4.01 3.82 2gbnA1 GLY 39 HA3 0.00 0.19 0.67 -0.51 4.01 4.36 2gbnA1 GLY 40 H 0.00 0.07 -1.10 -0.55 8.43 6.85 2gbnA1 GLY 40 HA2 0.00 -0.10 0.11 -0.51 4.01 3.50 2gbnA1 GLY 40 HA3 0.00 -0.08 -0.07 -0.51 4.01 3.35 2gbnA1 GLY 41 H 0.00 1.13 0.77 -0.55 8.43 9.79 2gbnA1 GLY 41 HA2 0.00 0.07 0.49 -0.51 4.01 4.06 2gbnA1 GLY 41 HA3 0.00 -0.02 0.38 -0.51 4.01 3.87 2gbnA1 GLY 42 H 0.00 0.12 -0.00 -0.55 8.43 8.01 2gbnA1 GLY 42 HA2 0.00 0.21 0.26 -0.51 4.01 3.97 2gbnA1 GLY 42 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 2gbnA1 GLY 43 H 0.00 -0.06 -0.26 -0.55 8.43 7.56 2gbnA1 GLY 43 HA2 0.00 0.01 0.13 -0.51 4.01 3.65 2gbnA1 GLY 43 HA3 0.00 0.04 0.22 -0.51 4.01 3.76 2gbnA1 ILE 44 H 0.01 0.07 0.07 -0.55 8.25 7.84 2gbnA1 ILE 44 HA 0.00 0.20 0.82 -0.75 4.18 4.45 2gbnA1 ILE 44 HB 0.01 -0.06 0.01 -0.04 1.89 1.80 2gbnA1 ILE 44 HG12 0.01 -0.10 -0.07 -0.04 1.49 1.28 2gbnA1 ILE 44 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.12 2gbnA1 ILE 44 HG23 0.01 0.05 -0.12 -0.04 0.93 0.82 2gbnA1 ILE 44 HD13 0.00 0.03 -0.07 -0.04 0.88 0.81 2gbnA1 PRO 45 HA 0.00 0.15 0.42 -0.51 4.44 4.51 2gbnA1 PRO 45 HB2 0.00 -0.13 0.02 -0.04 2.28 2.14 2gbnA1 PRO 45 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 2gbnA1 PRO 45 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 2gbnA1 PRO 45 HG3 0.00 0.09 0.07 -0.04 2.03 2.16 2gbnA1 PRO 45 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2gbnA1 PRO 45 HD3 0.00 0.38 0.10 -0.04 3.65 4.09 2gbnA1 PRO 46 HA 0.01 0.12 0.33 -0.51 4.44 4.39 2gbnA1 PRO 46 HB2 0.01 0.02 -0.10 -0.04 2.28 2.16 2gbnA1 PRO 46 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 2gbnA1 PRO 46 HG2 0.00 0.02 0.03 -0.04 2.03 2.05 2gbnA1 PRO 46 HG3 0.00 0.07 0.03 -0.04 2.03 2.10 2gbnA1 PRO 46 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2gbnA1 PRO 46 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 2gbnA1 ASP 47 H 0.01 0.08 -0.28 -0.55 8.40 7.66 2gbnA1 ASP 47 HA 0.01 0.11 0.56 -0.75 4.63 4.56 2gbnA1 ASP 47 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 2gbnA1 ASP 47 HB3 0.01 -0.04 0.08 -0.04 2.70 2.71 2gbnA1 GLN 48 H 0.01 0.38 -0.49 -0.55 8.47 7.82 2gbnA1 GLN 48 HA 0.01 0.36 0.86 -0.75 4.36 4.82 2gbnA1 GLN 48 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 2gbnA1 GLN 48 HB3 0.00 -0.11 0.08 -0.04 2.02 1.95 2gbnA1 GLN 48 HG2 0.00 0.09 -0.15 -0.04 2.40 2.31 2gbnA1 GLN 48 HG3 0.00 -0.09 -0.08 -0.04 2.39 2.18 2gbnA1 GLN 48 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 2gbnA1 GLN 48 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.64 2gbnA1 GLN 49 H 0.01 0.46 -0.34 -0.55 8.47 8.05 2gbnA1 GLN 49 HA 0.01 0.16 0.86 -0.75 4.36 4.63 2gbnA1 GLN 49 HB2 0.01 0.06 0.05 -0.04 2.15 2.22 2gbnA1 GLN 49 HB3 0.01 -0.06 0.07 -0.04 2.02 2.01 2gbnA1 GLN 49 HG2 0.01 0.01 -0.16 -0.04 2.40 2.21 2gbnA1 GLN 49 HG3 0.01 0.09 -0.44 -0.04 2.39 2.01 2gbnA1 GLN 49 HE21 0.01 -0.09 -0.07 -0.04 6.97 6.77 2gbnA1 GLN 49 HE22 0.01 0.21 -0.43 -0.04 7.69 7.44 2gbnA1 ARG 50 H 0.01 0.53 0.29 -0.55 8.46 8.74 2gbnA1 ARG 50 HA 0.01 0.16 0.74 -0.75 4.34 4.50 2gbnA1 ARG 50 HB2 0.01 -0.05 -0.07 -0.04 1.90 1.74 2gbnA1 ARG 50 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 2gbnA1 ARG 50 HG2 0.01 -0.03 -0.48 -0.04 1.67 1.13 2gbnA1 ARG 50 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.49 2gbnA1 ARG 50 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 2gbnA1 ARG 50 HD3 0.01 0.23 0.13 -0.04 3.22 3.54 2gbnA1 LEU 51 H -0.01 0.21 0.13 -0.55 8.37 8.15 2gbnA1 LEU 51 HA 0.02 0.24 0.79 -0.75 4.35 4.65 2gbnA1 LEU 51 HB2 -0.01 -0.01 -0.04 -0.04 1.64 1.54 2gbnA1 LEU 51 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 2gbnA1 LEU 51 HG -0.01 0.05 -0.21 -0.04 1.64 1.42 2gbnA1 LEU 51 HD13 0.00 0.03 -0.21 -0.04 0.93 0.71 2gbnA1 LEU 51 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.68 2gbnA1 ILE 52 H 0.06 0.85 0.39 -0.55 8.25 9.01 2gbnA1 ILE 52 HA 0.01 0.28 0.93 -0.75 4.18 4.65 2gbnA1 ILE 52 HB 0.12 -0.03 0.12 -0.04 1.89 2.07 2gbnA1 ILE 52 HG12 0.04 0.10 -0.19 -0.04 1.49 1.40 2gbnA1 ILE 52 HG13 0.01 -0.00 -0.18 -0.04 1.21 0.99 2gbnA1 ILE 52 HG23 0.02 -0.04 -0.34 -0.04 0.93 0.52 2gbnA1 ILE 52 HD13 0.00 0.01 -0.34 -0.04 0.88 0.51 2gbnA1 PHE 53 H 0.07 0.73 0.23 -0.55 8.34 8.82 2gbnA1 PHE 53 HA 0.01 0.14 0.82 -0.75 4.62 4.83 2gbnA1 PHE 53 HB2 -0.08 -0.01 -0.02 -0.04 3.15 3.00 2gbnA1 PHE 53 HB3 -0.15 0.03 0.11 -0.04 3.06 3.01 2gbnA1 PHE 53 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.22 2gbnA1 PHE 53 HE2 0.02 0.08 -0.03 -0.04 7.38 7.41 2gbnA1 PHE 53 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 2gbnA1 ALA 54 H -0.09 0.24 0.11 -0.55 8.40 8.11 2gbnA1 ALA 54 HA -0.22 0.05 0.36 -0.75 4.34 3.78 2gbnA1 ALA 54 HB3 -0.81 0.06 -0.04 -0.04 1.41 0.57 2gbnA1 GLY 55 H -0.06 0.03 -0.27 -0.55 8.43 7.59 2gbnA1 GLY 55 HA2 -0.05 -0.02 0.23 -0.51 4.01 3.66 2gbnA1 GLY 55 HA3 -0.07 0.13 0.45 -0.51 4.01 4.02 2gbnA1 LYS 56 H -0.09 0.63 -0.46 -0.55 8.42 7.95 2gbnA1 LYS 56 HA -0.02 0.18 1.06 -0.75 4.32 4.80 2gbnA1 LYS 56 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.83 2gbnA1 LYS 56 HB3 -0.02 0.07 0.09 -0.04 1.79 1.89 2gbnA1 LYS 56 HG2 -0.00 0.00 -0.42 -0.04 1.46 1.00 2gbnA1 LYS 56 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 2gbnA1 LYS 56 HD2 0.11 0.03 -0.03 -0.04 1.69 1.77 2gbnA1 LYS 56 HD3 0.24 -0.04 -0.08 -0.04 1.68 1.77 2gbnA1 LYS 56 HE2 0.22 -0.01 -0.03 -0.04 2.99 3.13 2gbnA1 LYS 56 HE3 0.11 -0.01 -0.01 -0.04 2.99 3.04 2gbnA1 GLN 57 H -0.01 0.18 0.11 -0.55 8.47 8.21 2gbnA1 GLN 57 HA -0.02 0.10 0.70 -0.75 4.36 4.38 2gbnA1 GLN 57 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.16 2gbnA1 GLN 57 HB3 0.01 -0.02 0.10 -0.04 2.02 2.06 2gbnA1 GLN 57 HG2 -0.00 0.11 -0.23 -0.04 2.40 2.24 2gbnA1 GLN 57 HG3 -0.00 -0.02 -0.09 -0.04 2.39 2.24 2gbnA1 GLN 57 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 2gbnA1 GLN 57 HE22 0.01 0.01 -0.08 -0.04 7.69 7.60 2gbnA1 LEU 58 H -0.08 0.62 0.36 -0.55 8.37 8.72 2gbnA1 LEU 58 HA -0.32 0.04 0.37 -0.75 4.35 3.69 2gbnA1 LEU 58 HB2 -0.13 -0.01 0.05 -0.04 1.64 1.51 2gbnA1 LEU 58 HB3 -0.33 -0.02 -0.06 -0.04 1.64 1.18 2gbnA1 LEU 58 HG -0.16 0.11 0.02 -0.04 1.64 1.56 2gbnA1 LEU 58 HD13 -0.20 -0.02 -0.16 -0.04 0.93 0.50 2gbnA1 LEU 58 HD23 -0.98 -0.00 -0.14 -0.04 0.89 -0.27 2gbnA1 GLU 59 H 0.21 0.14 0.14 -0.55 8.60 8.56 2gbnA1 GLU 59 HA 0.06 0.15 0.66 -0.75 4.29 4.40 2gbnA1 GLU 59 HB2 0.17 -0.03 0.16 -0.04 2.09 2.35 2gbnA1 GLU 59 HB3 0.08 -0.08 0.06 -0.04 1.99 2.01 2gbnA1 GLU 59 HG2 0.07 0.06 0.02 -0.04 2.34 2.45 2gbnA1 GLU 59 HG3 0.16 0.07 0.06 -0.04 2.34 2.58 2gbnA1 ASP 60 H 0.03 0.27 0.20 -0.55 8.40 8.36 2gbnA1 ASP 60 HA 0.02 0.01 0.33 -0.75 4.63 4.24 2gbnA1 ASP 60 HB2 0.02 -0.00 0.20 -0.04 2.71 2.89 2gbnA1 ASP 60 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 2gbnA1 GLY 61 H 0.04 0.07 -0.22 -0.55 8.43 7.78 2gbnA1 GLY 61 HA2 0.02 0.07 0.32 -0.51 4.01 3.92 2gbnA1 GLY 61 HA3 0.03 0.03 0.28 -0.51 4.01 3.84 2gbnA1 ARG 62 H 0.08 0.32 -0.30 -0.55 8.46 8.01 2gbnA1 ARG 62 HA 0.02 0.13 0.69 -0.75 4.34 4.43 2gbnA1 ARG 62 HB2 0.22 0.07 0.12 -0.04 1.90 2.27 2gbnA1 ARG 62 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 2gbnA1 ARG 62 HG2 -0.00 0.04 0.00 -0.04 1.67 1.67 2gbnA1 ARG 62 HG3 0.06 -0.11 -0.04 -0.04 1.67 1.53 2gbnA1 ARG 62 HD2 0.08 -0.04 0.04 -0.04 3.22 3.27 2gbnA1 ARG 62 HD3 -0.17 0.05 0.03 -0.04 3.22 3.09 2gbnA1 THR 63 H 0.00 0.08 0.18 -0.55 8.28 8.00 2gbnA1 THR 63 HA 0.04 0.26 0.93 -0.75 4.39 4.87 2gbnA1 THR 63 HB 0.00 0.26 0.10 -0.04 4.32 4.64 2gbnA1 THR 63 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 2gbnA1 LEU 64 H 0.02 0.66 0.19 -0.55 8.37 8.69 2gbnA1 LEU 64 HA 0.09 0.02 0.46 -0.75 4.35 4.16 2gbnA1 LEU 64 HB2 -0.03 0.07 0.19 -0.04 1.64 1.83 2gbnA1 LEU 64 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.55 2gbnA1 LEU 64 HG -0.02 0.13 0.00 -0.04 1.64 1.72 2gbnA1 LEU 64 HD13 -0.06 0.05 -0.13 -0.04 0.93 0.75 2gbnA1 LEU 64 HD23 -0.07 -0.02 -0.10 -0.04 0.89 0.66 2gbnA1 SER 65 H -0.01 0.52 -0.05 -0.55 8.46 8.38 2gbnA1 SER 65 HA -0.02 0.05 0.31 -0.75 4.49 4.08 2gbnA1 SER 65 HB2 -0.03 0.02 0.00 -0.04 3.95 3.90 2gbnA1 SER 65 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 2gbnA1 ASP 66 H -0.06 0.25 -0.44 -0.55 8.40 7.61 2gbnA1 ASP 66 HA -0.15 0.04 0.25 -0.75 4.63 4.01 2gbnA1 ASP 66 HB2 -0.34 0.25 0.10 -0.04 2.71 2.68 2gbnA1 ASP 66 HB3 -0.54 0.01 0.02 -0.04 2.70 2.15 2gbnA1 TYR 67 H 0.03 0.46 -0.44 -0.55 8.29 7.78 2gbnA1 TYR 67 HA 0.06 0.17 0.79 -0.75 4.56 4.81 2gbnA1 TYR 67 HB2 -0.05 0.03 0.04 -0.04 3.06 3.03 2gbnA1 TYR 67 HB3 0.14 -0.01 0.07 -0.04 2.98 3.15 2gbnA1 TYR 67 HD2 0.05 0.08 -0.04 -0.04 7.15 7.19 2gbnA1 TYR 67 HE2 0.03 0.01 -0.07 -0.04 6.85 6.78 2gbnA1 ASN 68 H 0.01 0.39 -0.21 -0.55 8.53 8.18 2gbnA1 ASN 68 HA 0.00 0.01 0.27 -0.75 4.76 4.28 2gbnA1 ASN 68 HB2 0.09 0.13 -0.09 -0.04 2.88 2.98 2gbnA1 ASN 68 HB3 0.04 -0.06 0.17 -0.04 2.79 2.89 2gbnA1 ASN 68 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 2gbnA1 ASN 68 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 2gbnA1 ILE 69 H -0.07 0.21 -0.24 -0.55 8.25 7.60 2gbnA1 ILE 69 HA -0.36 0.07 0.62 -0.75 4.18 3.75 2gbnA1 ILE 69 HB -0.22 -0.07 0.03 -0.04 1.89 1.58 2gbnA1 ILE 69 HG12 -1.97 0.00 -0.07 -0.04 1.49 -0.59 2gbnA1 ILE 69 HG13 -0.46 0.07 -0.25 -0.04 1.21 0.53 2gbnA1 ILE 69 HG23 -0.38 -0.00 -0.21 -0.04 0.93 0.30 2gbnA1 ILE 69 HD13 -0.31 -0.02 -0.05 -0.04 0.88 0.46 2gbnA1 GLN 70 H -0.09 0.15 0.13 -0.55 8.47 8.11 2gbnA1 GLN 70 HA -0.06 0.10 0.56 -0.75 4.36 4.20 2gbnA1 GLN 70 HB2 -0.01 0.04 0.03 -0.04 2.15 2.16 2gbnA1 GLN 70 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.02 2gbnA1 GLN 70 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.22 2gbnA1 GLN 70 HG3 0.03 0.03 0.04 -0.04 2.39 2.46 2gbnA1 GLN 70 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 2gbnA1 GLN 70 HE22 0.01 0.06 -0.04 -0.04 7.69 7.68 2gbnA1 LYS 71 H -0.06 0.06 0.12 -0.55 8.42 7.99 2gbnA1 LYS 71 HA -0.14 0.22 0.48 -0.75 4.32 4.13 2gbnA1 LYS 71 HB2 -0.08 -0.04 0.16 -0.04 1.87 1.87 2gbnA1 LYS 71 HB3 -0.06 -0.01 0.17 -0.04 1.79 1.85 2gbnA1 LYS 71 HG2 -0.04 -0.04 0.09 -0.04 1.46 1.43 2gbnA1 LYS 71 HG3 -0.05 0.04 -0.11 -0.04 1.46 1.30 2gbnA1 LYS 71 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.64 2gbnA1 LYS 71 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.65 2gbnA1 LYS 71 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2gbnA1 LYS 71 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2gbnA1 GLU 72 H -0.32 1.00 0.41 -0.55 8.60 9.14 2gbnA1 GLU 72 HA -1.12 -0.04 0.21 -0.75 4.29 2.59 2gbnA1 GLU 72 HB2 -0.08 0.13 -0.17 -0.04 2.09 1.92 2gbnA1 GLU 72 HB3 -0.05 -0.03 0.10 -0.04 1.99 1.97 2gbnA1 GLU 72 HG2 -0.12 -0.01 -0.02 -0.04 2.34 2.15 2gbnA1 GLU 72 HG3 -0.11 -0.09 -0.12 -0.04 2.34 1.98 2gbnA1 SER 73 H -0.27 0.21 -0.12 -0.55 8.46 7.73 2gbnA1 SER 73 HA 0.00 0.09 0.60 -0.75 4.49 4.43 2gbnA1 SER 73 HB2 -0.15 -0.04 -0.01 -0.04 3.95 3.70 2gbnA1 SER 73 HB3 0.12 -0.02 0.01 -0.04 3.93 4.00 2gbnA1 THR 74 H 0.09 0.16 0.20 -0.55 8.28 8.18 2gbnA1 THR 74 HA 0.06 0.32 1.00 -0.75 4.39 5.01 2gbnA1 THR 74 HB 0.06 -0.05 0.17 -0.04 4.32 4.45 2gbnA1 THR 74 HG23 -0.19 -0.01 -0.15 -0.04 1.22 0.83 2gbnA1 LEU 75 H -0.08 0.71 0.48 -0.55 8.37 8.93 2gbnA1 LEU 75 HA 0.02 0.16 0.97 -0.75 4.35 4.74 2gbnA1 LEU 75 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.56 2gbnA1 LEU 75 HB3 0.01 -0.00 0.05 -0.04 1.64 1.65 2gbnA1 LEU 75 HG 0.13 0.01 -0.04 -0.04 1.64 1.70 2gbnA1 LEU 75 HD13 -0.13 -0.04 -0.34 -0.04 0.93 0.38 2gbnA1 LEU 75 HD23 -0.11 -0.02 -0.16 -0.04 0.89 0.56 2gbnA1 HIS 76 H 0.10 0.57 0.40 -0.55 8.41 8.93 2gbnA1 HIS 76 HA 0.03 0.19 1.02 -0.75 4.63 5.12 2gbnA1 HIS 76 HB2 0.02 0.00 -0.01 -0.04 3.26 3.23 2gbnA1 HIS 76 HB3 0.02 0.00 0.00 -0.04 3.20 3.18 2gbnA1 HIS 76 HD2 0.02 0.03 -0.04 -0.04 6.97 6.94 2gbnA1 HIS 76 HE1 0.03 -0.01 -0.08 -0.04 7.75 7.65 2gbnA1 LEU 77 H 0.09 0.67 0.31 -0.55 8.37 8.89 2gbnA1 LEU 77 HA 0.04 0.27 0.95 -0.75 4.35 4.86 2gbnA1 LEU 77 HB2 0.04 -0.06 0.19 -0.04 1.64 1.77 2gbnA1 LEU 77 HB3 0.03 0.01 0.00 -0.04 1.64 1.63 2gbnA1 LEU 77 HG 0.03 -0.06 -0.19 -0.04 1.64 1.38 2gbnA1 LEU 77 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2gbnA1 LEU 77 HD23 0.01 0.03 -0.18 -0.04 0.89 0.72 2gbnA1 VAL 78 H 0.02 0.66 0.39 -0.55 8.24 8.76 2gbnA1 VAL 78 HA 0.02 0.22 0.94 -0.75 4.13 4.56 2gbnA1 VAL 78 HB 0.00 0.01 0.06 -0.04 2.12 2.15 2gbnA1 VAL 78 HG13 0.00 0.00 -0.19 -0.04 0.97 0.74 2gbnA1 VAL 78 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 2gbnA1 LEU 79 H 0.01 0.15 0.15 -0.55 8.37 8.13 2gbnA1 LEU 79 HA 0.01 0.19 0.59 -0.75 4.35 4.39 2gbnA1 LEU 79 HB2 0.01 -0.01 0.09 -0.04 1.64 1.68 2gbnA1 LEU 79 HB3 0.00 -0.02 0.15 -0.04 1.64 1.74 2gbnA1 LEU 79 HG 0.00 -0.06 -0.16 -0.04 1.64 1.38 2gbnA1 LEU 79 HD13 0.01 0.06 0.01 -0.04 0.93 0.96 2gbnA1 LEU 79 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 2gbnA1 ARG 80 H 0.01 0.75 0.04 -0.55 8.46 8.70 2gbnA1 ARG 80 HA 0.00 0.06 0.51 -0.75 4.34 4.15 2gbnA1 ARG 80 HB2 0.01 -0.04 -0.29 -0.04 1.90 1.54 2gbnA1 ARG 80 HB3 0.01 0.03 -0.07 -0.04 1.80 1.73 2gbnA1 ARG 80 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.54 2gbnA1 ARG 80 HG3 0.00 0.07 -0.08 -0.04 1.67 1.62 2gbnA1 ARG 80 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 2gbnA1 ARG 80 HD3 0.00 0.08 0.08 -0.04 3.22 3.35 2gbnA1 LEU 81 H 0.00 0.09 -0.09 -0.55 8.37 7.83 2gbnA1 LEU 81 HA 0.00 0.17 0.31 -0.75 4.35 4.08 2gbnA1 LEU 81 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 2gbnA1 LEU 81 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2gbnA1 LEU 81 HG 0.00 -0.03 -0.03 -0.04 1.64 1.54 2gbnA1 LEU 81 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 2gbnA1 LEU 81 HD23 0.00 0.02 -0.01 -0.04 0.89 0.87