============================================================================= 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. TYR 7 0.840 7.705 7.204 -1.660 -99.200 -91.000 TYR 12 0.840 18.471 16.526 0.966 -99.200 -91.000 HIS 29 0.900 21.582 -7.792 2.218 -99.200 -91.000 TYR 47 0.840 12.514 8.730 7.321 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjcA12 MET 1 HA -0.01 -0.08 0.20 -0.75 4.52 3.87 2bjcA12 MET 1 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.12 2bjcA12 MET 1 HB3 -0.00 -0.02 0.03 -0.04 2.03 2.00 2bjcA12 MET 1 HG2 -0.00 -0.01 -0.09 -0.04 2.63 2.48 2bjcA12 MET 1 HG3 -0.00 -0.00 -0.44 -0.04 2.56 2.08 2bjcA12 MET 1 HE3 -0.00 0.00 -0.18 -0.04 2.10 1.88 2bjcA12 LYS 2 H -0.01 0.14 0.07 -0.55 8.42 8.06 2bjcA12 LYS 2 HA 0.00 0.22 0.96 -0.75 4.32 4.75 2bjcA12 LYS 2 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.84 2bjcA12 LYS 2 HB3 -0.02 0.01 -0.07 -0.04 1.79 1.67 2bjcA12 LYS 2 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.43 2bjcA12 LYS 2 HG3 -0.01 0.04 0.17 -0.04 1.46 1.62 2bjcA12 LYS 2 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 2bjcA12 LYS 2 HD3 -0.07 -0.03 -0.00 -0.04 1.68 1.54 2bjcA12 LYS 2 HE2 0.00 0.05 -0.08 -0.04 2.99 2.92 2bjcA12 LYS 2 HE3 -0.07 -0.16 -0.04 -0.04 2.99 2.69 2bjcA12 PRO 3 HA 0.01 0.10 0.48 -0.51 4.44 4.51 2bjcA12 PRO 3 HB2 0.02 0.15 0.18 -0.04 2.28 2.58 2bjcA12 PRO 3 HB3 0.00 0.03 0.17 -0.04 2.02 2.18 2bjcA12 PRO 3 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2bjcA12 PRO 3 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2bjcA12 PRO 3 HD2 0.02 0.07 0.11 -0.04 3.68 3.84 2bjcA12 PRO 3 HD3 0.01 0.26 0.13 -0.04 3.65 4.00 2bjcA12 VAL 4 H 0.03 0.16 0.15 -0.55 8.24 8.03 2bjcA12 VAL 4 HA 0.06 0.01 0.52 -0.75 4.13 3.97 2bjcA12 VAL 4 HB 0.11 -0.03 -0.06 -0.04 2.12 2.10 2bjcA12 VAL 4 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.83 2bjcA12 VAL 4 HG23 0.02 0.12 0.01 -0.04 0.95 1.06 2bjcA12 THR 5 H 0.11 0.10 0.21 -0.55 8.28 8.16 2bjcA12 THR 5 HA 0.43 0.29 0.73 -0.75 4.39 5.08 2bjcA12 THR 5 HB 0.26 -0.25 0.15 -0.04 4.32 4.44 2bjcA12 THR 5 HG23 0.13 0.09 -0.26 -0.04 1.22 1.13 2bjcA12 LEU 6 H 0.16 0.26 0.13 -0.55 8.37 8.37 2bjcA12 LEU 6 HA -0.50 0.13 0.37 -0.75 4.35 3.60 2bjcA12 LEU 6 HB2 -0.21 -0.00 -0.04 -0.04 1.64 1.35 2bjcA12 LEU 6 HB3 -0.23 0.06 0.00 -0.04 1.64 1.43 2bjcA12 LEU 6 HG 0.13 -0.04 0.11 -0.04 1.64 1.80 2bjcA12 LEU 6 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 2bjcA12 LEU 6 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 2bjcA12 TYR 7 H 0.20 0.08 -0.26 -0.55 8.29 7.76 2bjcA12 TYR 7 HA -0.02 0.08 0.33 -0.75 4.56 4.19 2bjcA12 TYR 7 HB2 0.00 -0.01 0.03 -0.04 3.06 3.04 2bjcA12 TYR 7 HB3 -0.00 0.11 -0.06 -0.04 2.98 2.99 2bjcA12 TYR 7 HD2 0.01 -0.02 0.02 -0.04 7.15 7.11 2bjcA12 TYR 7 HE2 0.01 0.03 0.00 -0.04 6.85 6.85 2bjcA12 ASP 8 H 0.10 0.06 -0.32 -0.55 8.40 7.69 2bjcA12 ASP 8 HA 0.06 0.15 0.40 -0.75 4.63 4.50 2bjcA12 ASP 8 HB2 0.01 0.01 0.21 -0.04 2.71 2.90 2bjcA12 ASP 8 HB3 -0.01 0.11 0.01 -0.04 2.70 2.77 2bjcA12 VAL 9 H -0.10 0.44 -0.03 -0.55 8.24 8.00 2bjcA12 VAL 9 HA -0.04 0.11 0.40 -0.75 4.13 3.85 2bjcA12 VAL 9 HB -0.12 -0.04 -0.22 -0.04 2.12 1.70 2bjcA12 VAL 9 HG13 -0.34 0.04 -0.04 -0.04 0.97 0.60 2bjcA12 VAL 9 HG23 -0.19 0.00 -0.13 -0.04 0.95 0.59 2bjcA12 ALA 10 H -0.06 0.30 -0.64 -0.55 8.40 7.45 2bjcA12 ALA 10 HA -0.04 -0.04 0.30 -0.75 4.34 3.80 2bjcA12 ALA 10 HB3 -0.08 -0.00 -0.27 -0.04 1.41 1.01 2bjcA12 GLU 11 H 0.04 0.27 -0.38 -0.55 8.60 7.99 2bjcA12 GLU 11 HA 0.04 0.16 0.39 -0.75 4.29 4.13 2bjcA12 GLU 11 HB2 0.08 0.18 0.30 -0.04 2.09 2.60 2bjcA12 GLU 11 HB3 0.09 -0.01 0.01 -0.04 1.99 2.04 2bjcA12 GLU 11 HG2 0.06 0.00 0.05 -0.04 2.34 2.40 2bjcA12 GLU 11 HG3 0.07 -0.07 0.01 -0.04 2.34 2.31 2bjcA12 TYR 12 H 0.17 0.52 -0.11 -0.55 8.29 8.33 2bjcA12 TYR 12 HA -0.00 0.04 0.41 -0.75 4.56 4.26 2bjcA12 TYR 12 HB2 -0.01 0.11 0.18 -0.04 3.06 3.30 2bjcA12 TYR 12 HB3 -0.02 0.04 0.11 -0.04 2.98 3.07 2bjcA12 TYR 12 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.07 2bjcA12 TYR 12 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 2bjcA12 ALA 13 H 0.13 0.55 -0.19 -0.55 8.40 8.35 2bjcA12 ALA 13 HA 0.02 0.06 0.38 -0.75 4.34 4.05 2bjcA12 ALA 13 HB3 0.02 -0.04 0.00 -0.04 1.41 1.35 2bjcA12 GLY 14 H 0.02 0.18 -0.98 -0.55 8.43 7.11 2bjcA12 GLY 14 HA2 -0.01 0.03 0.73 -0.51 4.01 4.24 2bjcA12 GLY 14 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 2bjcA12 VAL 15 H -0.01 0.18 -0.48 -0.55 8.24 7.39 2bjcA12 VAL 15 HA -0.01 0.01 0.34 -0.75 4.13 3.71 2bjcA12 VAL 15 HB -0.02 -0.27 0.19 -0.04 2.12 1.98 2bjcA12 VAL 15 HG13 -0.01 0.05 0.01 -0.04 0.97 0.98 2bjcA12 VAL 15 HG23 -0.03 0.05 -0.13 -0.04 0.95 0.80 2bjcA12 SER 16 H -0.03 -0.00 0.15 -0.55 8.46 8.03 2bjcA12 SER 16 HA -0.04 0.38 0.81 -0.75 4.49 4.89 2bjcA12 SER 16 HB2 -0.04 0.01 0.19 -0.04 3.95 4.06 2bjcA12 SER 16 HB3 -0.02 0.15 0.07 -0.04 3.93 4.09 2bjcA12 VAL 17 H -0.13 0.26 0.15 -0.55 8.24 7.97 2bjcA12 VAL 17 HA -0.20 0.16 0.38 -0.75 4.13 3.72 2bjcA12 VAL 17 HB -0.38 -0.00 0.01 -0.04 2.12 1.71 2bjcA12 VAL 17 HG13 -0.88 0.03 -0.10 -0.04 0.97 -0.02 2bjcA12 VAL 17 HG23 -0.22 0.03 -0.04 -0.04 0.95 0.68 2bjcA12 ALA 18 H -0.08 0.04 -0.21 -0.55 8.40 7.60 2bjcA12 ALA 18 HA -0.05 0.18 0.44 -0.75 4.34 4.16 2bjcA12 ALA 18 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 2bjcA12 THR 19 H -0.05 0.07 -0.36 -0.55 8.28 7.39 2bjcA12 THR 19 HA -0.01 0.17 0.42 -0.75 4.39 4.21 2bjcA12 THR 19 HB -0.03 0.10 -0.00 -0.04 4.32 4.34 2bjcA12 THR 19 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2bjcA12 VAL 20 H -0.07 0.34 -0.14 -0.55 8.24 7.82 2bjcA12 VAL 20 HA -0.06 0.07 0.38 -0.75 4.13 3.76 2bjcA12 VAL 20 HB -0.14 0.03 0.07 -0.04 2.12 2.04 2bjcA12 VAL 20 HG13 -0.24 -0.01 -0.13 -0.04 0.97 0.55 2bjcA12 VAL 20 HG23 -0.10 0.04 -0.10 -0.04 0.95 0.75 2bjcA12 SER 21 H -0.07 0.44 -0.36 -0.55 8.46 7.93 2bjcA12 SER 21 HA -0.01 -0.01 0.33 -0.75 4.49 4.05 2bjcA12 SER 21 HB2 -0.05 0.06 0.11 -0.04 3.95 4.02 2bjcA12 SER 21 HB3 -0.03 0.10 0.07 -0.04 3.93 4.02 2bjcA12 ARG 22 H -0.02 0.29 -0.60 -0.55 8.46 7.58 2bjcA12 ARG 22 HA -0.01 0.12 0.33 -0.75 4.34 4.04 2bjcA12 ARG 22 HB2 0.01 0.12 0.09 -0.04 1.90 2.08 2bjcA12 ARG 22 HB3 0.02 0.07 -0.11 -0.04 1.80 1.74 2bjcA12 ARG 22 HG2 -0.00 0.41 0.20 -0.04 1.67 2.24 2bjcA12 ARG 22 HG3 0.03 -0.03 -0.04 -0.04 1.67 1.59 2bjcA12 ARG 22 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2bjcA12 ARG 22 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2bjcA12 VAL 23 H -0.01 0.35 -0.23 -0.55 8.24 7.80 2bjcA12 VAL 23 HA 0.01 -0.16 0.38 -0.75 4.13 3.61 2bjcA12 VAL 23 HB -0.01 0.09 0.11 -0.04 2.12 2.28 2bjcA12 VAL 23 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 2bjcA12 VAL 23 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.95 2bjcA12 VAL 24 H 0.01 0.83 -0.08 -0.55 8.24 8.45 2bjcA12 VAL 24 HA 0.08 0.02 0.39 -0.75 4.13 3.87 2bjcA12 VAL 24 HB 0.04 0.05 0.10 -0.04 2.12 2.27 2bjcA12 VAL 24 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 2bjcA12 VAL 24 HG23 0.18 -0.02 -0.07 -0.04 0.95 1.00 2bjcA12 ASN 25 H 0.01 0.25 -0.83 -0.55 8.53 7.41 2bjcA12 ASN 25 HA 0.01 0.05 0.61 -0.75 4.76 4.68 2bjcA12 ASN 25 HB2 -0.01 0.18 0.17 -0.04 2.88 3.18 2bjcA12 ASN 25 HB3 -0.01 -0.05 0.16 -0.04 2.79 2.84 2bjcA12 ASN 25 HD21 -0.00 -0.10 -0.08 -0.04 7.03 6.81 2bjcA12 ASN 25 HD21 -0.00 -0.10 -0.08 -0.04 7.03 6.81 2bjcA12 ASN 25 HD22 -0.00 0.00 -0.08 -0.04 7.74 7.62 2bjcA12 GLN 26 H 0.02 0.33 -0.67 -0.55 8.47 7.60 2bjcA12 GLN 26 HA 0.01 -0.01 0.30 -0.75 4.36 3.91 2bjcA12 GLN 26 HB2 0.00 0.05 0.27 -0.04 2.15 2.42 2bjcA12 GLN 26 HB3 0.01 -0.08 0.08 -0.04 2.02 1.98 2bjcA12 GLN 26 HG2 0.00 0.14 -0.73 -0.04 2.40 1.77 2bjcA12 GLN 26 HG3 0.00 -0.06 -0.10 -0.04 2.39 2.19 2bjcA12 GLN 26 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 2bjcA12 GLN 26 HE22 0.00 -0.03 -0.08 -0.04 7.69 7.54 2bjcA12 ALA 27 H 0.01 0.10 0.11 -0.55 8.40 8.07 2bjcA12 ALA 27 HA 0.02 -0.14 -0.48 -0.75 4.34 2.98 2bjcA12 ALA 27 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.33 2bjcA12 SER 28 H 0.03 0.08 0.11 -0.55 8.46 8.14 2bjcA12 SER 28 HA 0.06 -0.00 0.44 -0.75 4.49 4.23 2bjcA12 SER 28 HB2 0.00 0.18 0.24 -0.04 3.95 4.34 2bjcA12 SER 28 HB3 0.07 -0.07 0.11 -0.04 3.93 4.00 2bjcA12 HIS 29 H 0.12 0.51 0.26 -0.55 8.41 8.76 2bjcA12 HIS 29 HA -0.00 0.10 0.50 -0.75 4.63 4.47 2bjcA12 HIS 29 HB2 -0.00 0.09 0.14 -0.04 3.26 3.44 2bjcA12 HIS 29 HB3 -0.01 -0.05 0.20 -0.04 3.20 3.30 2bjcA12 HIS 29 HD2 -0.00 -0.04 -0.24 -0.04 6.97 6.64 2bjcA12 HIS 29 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.70 2bjcA12 VAL 30 H 0.06 0.32 -1.27 -0.55 8.24 6.80 2bjcA12 VAL 30 HA 0.02 0.11 0.75 -0.75 4.13 4.25 2bjcA12 VAL 30 HB 0.03 -0.06 -0.26 -0.04 2.12 1.79 2bjcA12 VAL 30 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.64 2bjcA12 VAL 30 HG23 0.01 0.03 -0.06 -0.04 0.95 0.90 2bjcA12 SER 31 H 0.00 0.14 0.06 -0.55 8.46 8.12 2bjcA12 SER 31 HA -0.00 0.16 0.46 -0.75 4.49 4.36 2bjcA12 SER 31 HB2 -0.00 -0.18 0.03 -0.04 3.95 3.76 2bjcA12 SER 31 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 2bjcA12 ALA 32 H 0.00 0.22 0.20 -0.55 8.40 8.27 2bjcA12 ALA 32 HA 0.01 0.13 0.38 -0.75 4.34 4.11 2bjcA12 ALA 32 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2bjcA12 LYS 33 H 0.00 0.10 -0.15 -0.55 8.42 7.82 2bjcA12 LYS 33 HA 0.00 0.13 0.42 -0.75 4.32 4.12 2bjcA12 LYS 33 HB2 -0.00 0.02 0.09 -0.04 1.87 1.94 2bjcA12 LYS 33 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 2bjcA12 LYS 33 HG2 -0.00 0.05 -0.00 -0.04 1.46 1.46 2bjcA12 LYS 33 HG3 -0.00 0.02 -0.07 -0.04 1.46 1.36 2bjcA12 LYS 33 HD2 0.00 -0.03 0.04 -0.04 1.69 1.65 2bjcA12 LYS 33 HD3 -0.00 0.05 0.01 -0.04 1.68 1.70 2bjcA12 LYS 33 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 2bjcA12 LYS 33 HE3 0.00 -0.10 0.13 -0.04 2.99 2.98 2bjcA12 THR 34 H 0.00 0.06 -0.34 -0.55 8.28 7.45 2bjcA12 THR 34 HA 0.00 0.10 0.46 -0.75 4.39 4.20 2bjcA12 THR 34 HB 0.00 0.11 0.04 -0.04 4.32 4.43 2bjcA12 THR 34 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 2bjcA12 ARG 35 H 0.01 0.71 -0.17 -0.55 8.46 8.45 2bjcA12 ARG 35 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 2bjcA12 ARG 35 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 2bjcA12 ARG 35 HB3 0.01 0.20 0.15 -0.04 1.80 2.12 2bjcA12 ARG 35 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 2bjcA12 ARG 35 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 2bjcA12 ARG 35 HD2 0.01 0.01 -0.06 -0.04 3.22 3.15 2bjcA12 ARG 35 HD3 0.01 0.05 -0.63 -0.04 3.22 2.61 2bjcA12 GLU 36 H 0.01 0.42 -0.35 -0.55 8.60 8.14 2bjcA12 GLU 36 HA 0.02 0.04 0.42 -0.75 4.29 4.01 2bjcA12 GLU 36 HB2 0.01 0.15 0.15 -0.04 2.09 2.36 2bjcA12 GLU 36 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 2bjcA12 GLU 36 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2bjcA12 GLU 36 HG3 0.01 0.13 0.07 -0.04 2.34 2.51 2bjcA12 LYS 37 H 0.01 0.40 -0.20 -0.55 8.42 8.07 2bjcA12 LYS 37 HA 0.02 0.04 0.40 -0.75 4.32 4.02 2bjcA12 LYS 37 HB2 0.00 0.04 0.17 -0.04 1.87 2.05 2bjcA12 LYS 37 HB3 0.00 0.19 0.32 -0.04 1.79 2.26 2bjcA12 LYS 37 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.26 2bjcA12 LYS 37 HG3 -0.00 0.03 0.11 -0.04 1.46 1.56 2bjcA12 LYS 37 HD2 -0.00 -0.09 0.03 -0.04 1.69 1.58 2bjcA12 LYS 37 HD3 -0.00 0.24 0.08 -0.04 1.68 1.96 2bjcA12 LYS 37 HE2 -0.00 -0.11 0.01 -0.04 2.99 2.85 2bjcA12 LYS 37 HE3 -0.01 -0.09 0.03 -0.04 2.99 2.88 2bjcA12 VAL 38 H 0.01 0.57 -0.21 -0.55 8.24 8.06 2bjcA12 VAL 38 HA 0.01 0.13 0.56 -0.75 4.13 4.08 2bjcA12 VAL 38 HB -0.05 -0.07 -0.00 -0.04 2.12 1.96 2bjcA12 VAL 38 HG13 -0.01 0.12 -0.06 -0.04 0.97 0.98 2bjcA12 VAL 38 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.78 2bjcA12 GLU 39 H 0.02 0.48 -0.12 -0.55 8.60 8.43 2bjcA12 GLU 39 HA 0.03 0.02 0.45 -0.75 4.29 4.03 2bjcA12 GLU 39 HB2 0.02 0.06 0.22 -0.04 2.09 2.35 2bjcA12 GLU 39 HB3 0.03 -0.02 0.01 -0.04 1.99 1.96 2bjcA12 GLU 39 HG2 0.03 -0.10 0.03 -0.04 2.34 2.26 2bjcA12 GLU 39 HG3 0.02 0.14 0.01 -0.04 2.34 2.47 2bjcA12 ALA 40 H 0.04 0.69 -0.17 -0.55 8.40 8.42 2bjcA12 ALA 40 HA 0.05 0.03 0.43 -0.75 4.34 4.09 2bjcA12 ALA 40 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 2bjcA12 ALA 41 H 0.08 0.29 -0.38 -0.55 8.40 7.84 2bjcA12 ALA 41 HA 0.17 0.05 0.41 -0.75 4.34 4.21 2bjcA12 ALA 41 HB3 0.11 0.02 0.20 -0.04 1.41 1.71 2bjcA12 MET 42 H -0.00 0.80 -0.04 -0.55 8.47 8.68 2bjcA12 MET 42 HA 0.02 -0.09 0.31 -0.75 4.52 4.01 2bjcA12 MET 42 HB2 0.06 0.16 0.21 -0.04 2.15 2.53 2bjcA12 MET 42 HB3 0.17 0.01 0.00 -0.04 2.03 2.17 2bjcA12 MET 42 HG2 -0.10 -0.12 -0.04 -0.04 2.63 2.33 2bjcA12 MET 42 HG3 -0.06 0.23 0.01 -0.04 2.56 2.70 2bjcA12 MET 42 HE3 -0.02 -0.03 -0.14 -0.04 2.10 1.87 2bjcA12 ALA 43 H 0.02 0.57 -0.35 -0.55 8.40 8.10 2bjcA12 ALA 43 HA 0.02 0.01 0.38 -0.75 4.34 4.00 2bjcA12 ALA 43 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 2bjcA12 GLU 44 H -0.02 0.48 -0.07 -0.55 8.60 8.44 2bjcA12 GLU 44 HA -0.01 0.03 0.37 -0.75 4.29 3.92 2bjcA12 GLU 44 HB2 -0.29 0.01 0.15 -0.04 2.09 1.92 2bjcA12 GLU 44 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.93 2bjcA12 GLU 44 HG2 0.06 -0.06 0.10 -0.04 2.34 2.40 2bjcA12 GLU 44 HG3 0.17 0.14 0.09 -0.04 2.34 2.70 2bjcA12 LEU 45 H -0.18 0.40 -0.12 -0.55 8.37 7.93 2bjcA12 LEU 45 HA -0.09 0.07 0.44 -0.75 4.35 4.02 2bjcA12 LEU 45 HB2 -0.06 -0.02 -0.10 -0.04 1.64 1.41 2bjcA12 LEU 45 HB3 -0.08 -0.08 0.02 -0.04 1.64 1.46 2bjcA12 LEU 45 HG -0.52 0.09 0.08 -0.04 1.64 1.26 2bjcA12 LEU 45 HD13 -0.27 -0.05 -0.21 -0.04 0.93 0.36 2bjcA12 LEU 45 HD23 -0.35 -0.01 -0.06 -0.04 0.89 0.43 2bjcA12 ASN 46 H -0.01 0.22 -0.48 -0.55 8.53 7.71 2bjcA12 ASN 46 HA 0.01 0.06 0.35 -0.75 4.76 4.43 2bjcA12 ASN 46 HB2 -0.01 0.05 -0.10 -0.04 2.88 2.78 2bjcA12 ASN 46 HB3 -0.00 0.20 0.38 -0.04 2.79 3.32 2bjcA12 ASN 46 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 2bjcA12 ASN 46 HD21 -0.01 -0.07 -0.00 -0.04 7.03 6.91 2bjcA12 ASN 46 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 2bjcA12 TYR 47 H 0.12 0.72 0.18 -0.55 8.29 8.76 2bjcA12 TYR 47 HA -0.02 -0.01 0.33 -0.75 4.56 4.11 2bjcA12 TYR 47 HB2 -0.03 -0.05 0.00 -0.04 3.06 2.94 2bjcA12 TYR 47 HB3 -0.02 -0.02 0.10 -0.04 2.98 3.00 2bjcA12 TYR 47 HD2 -0.01 0.03 -0.30 -0.04 7.15 6.83 2bjcA12 TYR 47 HE2 0.01 -0.06 -0.15 -0.04 6.85 6.60 2bjcA12 ILE 48 H -0.31 0.23 0.06 -0.55 8.25 7.68 2bjcA12 ILE 48 HA -0.43 0.15 0.73 -0.75 4.18 3.88 2bjcA12 ILE 48 HB -0.14 -0.02 0.13 -0.04 1.89 1.82 2bjcA12 ILE 48 HG12 -0.12 0.23 -0.31 -0.04 1.49 1.25 2bjcA12 ILE 48 HG13 -0.08 0.11 -0.29 -0.04 1.21 0.91 2bjcA12 ILE 48 HG23 -0.12 0.03 -0.04 -0.04 0.93 0.76 2bjcA12 ILE 48 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 2bjcA12 PRO 49 HA -0.16 0.04 0.46 -0.51 4.44 4.27 2bjcA12 PRO 49 HB2 -0.03 0.00 -0.04 -0.04 2.28 2.17 2bjcA12 PRO 49 HB3 0.03 -0.01 0.05 -0.04 2.02 2.04 2bjcA12 PRO 49 HG2 -0.10 0.03 -0.05 -0.04 2.03 1.87 2bjcA12 PRO 49 HG3 -0.07 0.09 0.01 -0.04 2.03 2.01 2bjcA12 PRO 49 HD2 -0.26 0.14 0.16 -0.04 3.68 3.68 2bjcA12 PRO 49 HD3 -0.66 0.16 0.00 -0.04 3.65 3.11 2bjcA12 ASN 50 H -0.00 0.13 0.17 -0.55 8.53 8.28 2bjcA12 ASN 50 HA -0.03 0.29 1.02 -0.75 4.76 5.29 2bjcA12 ASN 50 HB2 0.01 -0.00 0.21 -0.04 2.88 3.06 2bjcA12 ASN 50 HB3 0.00 -0.16 0.09 -0.04 2.79 2.68 2bjcA12 ASN 50 HD21 0.00 0.11 0.02 -0.04 7.03 7.13 2bjcA12 ASN 50 HD21 0.00 0.11 0.02 -0.04 7.03 7.13 2bjcA12 ASN 50 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2bjcA12 ARG 51 H -0.02 0.32 0.15 -0.55 8.46 8.36 2bjcA12 ARG 51 HA -0.01 0.12 0.33 -0.75 4.34 4.03 2bjcA12 ARG 51 HB2 -0.01 0.04 0.17 -0.04 1.90 2.06 2bjcA12 ARG 51 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.78 2bjcA12 ARG 51 HG2 -0.01 0.05 0.02 -0.04 1.67 1.69 2bjcA12 ARG 51 HG3 -0.01 -0.00 0.07 -0.04 1.67 1.68 2bjcA12 ARG 51 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 2bjcA12 ARG 51 HD3 -0.02 0.05 0.00 -0.04 3.22 3.22 2bjcA12 CYS 52 H -0.00 0.11 -0.31 -0.55 8.50 7.74 2bjcA12 CYS 52 HA 0.00 0.16 0.46 -0.75 4.58 4.44 2bjcA12 CYS 52 HB2 -0.00 -0.01 0.09 -0.04 2.97 3.01 2bjcA12 CYS 52 HB3 0.01 0.07 -0.06 -0.04 2.97 2.94 2bjcA12 ALA 53 H 0.01 0.24 -0.27 -0.55 8.40 7.83 2bjcA12 ALA 53 HA 0.02 0.13 0.56 -0.75 4.34 4.29 2bjcA12 ALA 53 HB3 0.03 0.03 0.13 -0.04 1.41 1.57 2bjcA12 GLN 54 H 0.01 0.30 -0.18 -0.55 8.47 8.05 2bjcA12 GLN 54 HA 0.01 0.07 0.41 -0.75 4.36 4.10 2bjcA12 GLN 54 HB2 0.00 0.10 0.09 -0.04 2.15 2.30 2bjcA12 GLN 54 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 2bjcA12 GLN 54 HG2 0.02 -0.05 -0.05 -0.04 2.40 2.28 2bjcA12 GLN 54 HG3 0.01 0.18 -0.08 -0.04 2.39 2.46 2bjcA12 GLN 54 HE21 0.02 0.14 -0.06 -0.04 6.97 7.03 2bjcA12 GLN 54 HE22 0.02 -0.03 -0.08 -0.04 7.69 7.57 2bjcA12 GLN 55 H 0.00 0.35 -0.18 -0.55 8.47 8.10 2bjcA12 GLN 55 HA 0.00 0.09 0.42 -0.75 4.36 4.11 2bjcA12 GLN 55 HB2 0.00 -0.06 0.21 -0.04 2.15 2.27 2bjcA12 GLN 55 HB3 0.00 0.00 -0.02 -0.04 2.02 1.96 2bjcA12 GLN 55 HG2 -0.00 0.16 0.04 -0.04 2.40 2.55 2bjcA12 GLN 55 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.31 2bjcA12 GLN 55 HE21 -0.00 0.02 -0.12 -0.04 6.97 6.82 2bjcA12 GLN 55 HE22 -0.00 0.05 -0.05 -0.04 7.69 7.65 2bjcA12 LEU 56 H 0.01 0.43 -0.22 -0.55 8.37 8.04 2bjcA12 LEU 56 HA 0.01 0.10 0.48 -0.75 4.35 4.18 2bjcA12 LEU 56 HB2 0.01 0.20 0.21 -0.04 1.64 2.02 2bjcA12 LEU 56 HB3 0.01 -0.08 0.18 -0.04 1.64 1.71 2bjcA12 LEU 56 HG 0.01 0.00 -0.08 -0.04 1.64 1.53 2bjcA12 LEU 56 HD13 0.01 0.00 0.03 -0.04 0.93 0.92 2bjcA12 LEU 56 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2bjcA12 ALA 57 H 0.01 0.43 0.01 -0.55 8.40 8.31 2bjcA12 ALA 57 HA 0.01 0.03 0.36 -0.75 4.34 3.98 2bjcA12 ALA 57 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 2bjcA12 GLY 58 H 0.00 0.36 -0.61 -0.55 8.43 7.63 2bjcA12 GLY 58 HA2 -0.00 0.14 0.31 -0.51 4.01 3.95 2bjcA12 GLY 58 HA3 -0.00 0.01 0.46 -0.51 4.01 3.97 2bjcA12 LYS 59 H 0.00 0.47 -0.55 -0.55 8.42 7.78 2bjcA12 LYS 59 HA -0.00 0.07 0.55 -0.75 4.32 4.19 2bjcA12 LYS 59 HB2 0.00 0.20 0.19 -0.04 1.87 2.21 2bjcA12 LYS 59 HB3 0.00 0.04 0.08 -0.04 1.79 1.87 2bjcA12 LYS 59 HG2 -0.00 -0.03 0.18 -0.04 1.46 1.57 2bjcA12 LYS 59 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 2bjcA12 LYS 59 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 2bjcA12 LYS 59 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2bjcA12 LYS 59 HE2 0.00 -0.06 0.00 -0.04 2.99 2.90 2bjcA12 LYS 59 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 2bjcA12 GLN 60 H -0.00 0.32 -0.50 -0.55 8.47 7.75 2bjcA12 GLN 60 HA 0.00 0.08 0.41 -0.75 4.36 4.09 2bjcA12 GLN 60 HB2 -0.00 0.12 0.12 -0.04 2.15 2.35 2bjcA12 GLN 60 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.94 2bjcA12 GLN 60 HG2 0.00 -0.04 0.04 -0.04 2.40 2.37 2bjcA12 GLN 60 HG3 0.00 0.06 0.08 -0.04 2.39 2.49 2bjcA12 GLN 60 HE21 0.00 -0.12 0.04 -0.04 6.97 6.86 2bjcA12 GLN 60 HE22 0.00 0.47 0.24 -0.04 7.69 8.36 2bjcA12 SER 61 H -0.00 0.23 -0.31 -0.55 8.46 7.83 2bjcA12 SER 61 HA -0.00 0.10 0.50 -0.75 4.49 4.33 2bjcA12 SER 61 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2bjcA12 SER 61 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 2bjcA12 LEU 62 H -0.00 0.36 -0.90 -0.55 8.37 7.28 2bjcA12 LEU 62 HA -0.00 0.17 0.65 -0.75 4.35 4.42 2bjcA12 LEU 62 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.53 2bjcA12 LEU 62 HB3 -0.00 0.17 0.11 -0.04 1.64 1.88 2bjcA12 LEU 62 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 2bjcA12 LEU 62 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2bjcA12 LEU 62 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86