============================================================================= 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 7.731 7.283 -1.962 -99.200 -91.000 TYR 12 0.840 18.427 16.437 1.019 -99.200 -91.000 HIS 29 0.900 22.207 -7.814 2.112 -99.200 -91.000 TYR 47 0.840 12.107 9.017 6.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjcA13 MET 1 HA -0.00 -0.09 0.20 -0.75 4.52 3.88 2bjcA13 MET 1 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2bjcA13 MET 1 HB3 0.00 0.01 -0.15 -0.04 2.03 1.85 2bjcA13 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 2bjcA13 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 2bjcA13 MET 1 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 2bjcA13 LYS 2 H -0.00 0.11 0.05 -0.55 8.42 8.03 2bjcA13 LYS 2 HA 0.01 0.22 1.01 -0.75 4.32 4.80 2bjcA13 LYS 2 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 2bjcA13 LYS 2 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.87 2bjcA13 LYS 2 HG2 0.01 0.32 -0.20 -0.04 1.46 1.54 2bjcA13 LYS 2 HG3 -0.01 -0.08 0.00 -0.04 1.46 1.34 2bjcA13 LYS 2 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.55 2bjcA13 LYS 2 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 2bjcA13 LYS 2 HE2 -0.02 -0.10 -0.04 -0.04 2.99 2.78 2bjcA13 LYS 2 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 2bjcA13 PRO 3 HA 0.02 0.10 0.48 -0.51 4.44 4.53 2bjcA13 PRO 3 HB2 0.06 0.15 0.14 -0.04 2.28 2.59 2bjcA13 PRO 3 HB3 0.03 0.03 0.16 -0.04 2.02 2.20 2bjcA13 PRO 3 HG2 0.03 0.01 0.08 -0.04 2.03 2.10 2bjcA13 PRO 3 HG3 0.02 0.04 -0.00 -0.04 2.03 2.05 2bjcA13 PRO 3 HD2 0.04 0.03 0.14 -0.04 3.68 3.85 2bjcA13 PRO 3 HD3 0.02 0.42 0.18 -0.04 3.65 4.22 2bjcA13 VAL 4 H 0.05 0.17 0.16 -0.55 8.24 8.07 2bjcA13 VAL 4 HA 0.01 0.05 0.52 -0.75 4.13 3.95 2bjcA13 VAL 4 HB 0.18 -0.05 -0.06 -0.04 2.12 2.14 2bjcA13 VAL 4 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 2bjcA13 VAL 4 HG23 0.02 0.09 -0.05 -0.04 0.95 0.97 2bjcA13 THR 5 H -0.09 0.12 0.22 -0.55 8.28 7.98 2bjcA13 THR 5 HA 0.25 0.29 0.76 -0.75 4.39 4.94 2bjcA13 THR 5 HB 0.18 -0.23 0.16 -0.04 4.32 4.38 2bjcA13 THR 5 HG23 0.12 0.09 -0.20 -0.04 1.22 1.19 2bjcA13 LEU 6 H 0.01 0.26 0.15 -0.55 8.37 8.24 2bjcA13 LEU 6 HA -0.54 0.13 0.36 -0.75 4.35 3.55 2bjcA13 LEU 6 HB2 -0.18 -0.01 -0.02 -0.04 1.64 1.38 2bjcA13 LEU 6 HB3 -0.04 0.07 0.01 -0.04 1.64 1.63 2bjcA13 LEU 6 HG 0.13 -0.04 0.14 -0.04 1.64 1.82 2bjcA13 LEU 6 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.74 2bjcA13 LEU 6 HD23 0.07 0.04 -0.02 -0.04 0.89 0.94 2bjcA13 TYR 7 H 0.11 0.08 -0.26 -0.55 8.29 7.67 2bjcA13 TYR 7 HA -0.04 0.08 0.35 -0.75 4.56 4.19 2bjcA13 TYR 7 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 2bjcA13 TYR 7 HB3 -0.03 0.11 -0.04 -0.04 2.98 2.98 2bjcA13 TYR 7 HD2 -0.01 -0.02 0.03 -0.04 7.15 7.11 2bjcA13 TYR 7 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 2bjcA13 ASP 8 H 0.00 0.07 -0.31 -0.55 8.40 7.61 2bjcA13 ASP 8 HA 0.02 0.15 0.41 -0.75 4.63 4.46 2bjcA13 ASP 8 HB2 -0.13 -0.00 0.23 -0.04 2.71 2.77 2bjcA13 ASP 8 HB3 -0.09 0.11 0.01 -0.04 2.70 2.68 2bjcA13 VAL 9 H -0.24 0.47 -0.00 -0.55 8.24 7.91 2bjcA13 VAL 9 HA -0.08 0.12 0.43 -0.75 4.13 3.85 2bjcA13 VAL 9 HB -0.12 -0.02 -0.19 -0.04 2.12 1.75 2bjcA13 VAL 9 HG13 -0.52 0.03 -0.05 -0.04 0.97 0.39 2bjcA13 VAL 9 HG23 -0.09 0.00 -0.13 -0.04 0.95 0.69 2bjcA13 ALA 10 H -0.09 0.29 -0.64 -0.55 8.40 7.42 2bjcA13 ALA 10 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 2bjcA13 ALA 10 HB3 -0.07 0.01 -0.22 -0.04 1.41 1.08 2bjcA13 GLU 11 H 0.03 0.31 -0.31 -0.55 8.60 8.08 2bjcA13 GLU 11 HA 0.04 0.06 0.43 -0.75 4.29 4.06 2bjcA13 GLU 11 HB2 0.06 0.18 0.32 -0.04 2.09 2.62 2bjcA13 GLU 11 HB3 0.09 0.02 0.04 -0.04 1.99 2.10 2bjcA13 GLU 11 HG2 0.05 -0.03 0.06 -0.04 2.34 2.38 2bjcA13 GLU 11 HG3 0.06 -0.05 0.02 -0.04 2.34 2.32 2bjcA13 TYR 12 H 0.16 0.55 -0.09 -0.55 8.29 8.37 2bjcA13 TYR 12 HA -0.01 0.04 0.36 -0.75 4.56 4.20 2bjcA13 TYR 12 HB2 -0.03 0.14 0.19 -0.04 3.06 3.33 2bjcA13 TYR 12 HB3 -0.02 0.02 0.14 -0.04 2.98 3.07 2bjcA13 TYR 12 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 2bjcA13 TYR 12 HE2 0.00 0.01 -0.03 -0.04 6.85 6.79 2bjcA13 ALA 13 H 0.15 0.51 -0.11 -0.55 8.40 8.41 2bjcA13 ALA 13 HA 0.04 0.07 0.30 -0.75 4.34 4.00 2bjcA13 ALA 13 HB3 0.04 -0.06 -0.03 -0.04 1.41 1.31 2bjcA13 GLY 14 H 0.03 0.21 -0.76 -0.55 8.43 7.37 2bjcA13 GLY 14 HA2 -0.01 0.07 0.68 -0.51 4.01 4.24 2bjcA13 GLY 14 HA3 0.00 0.07 0.30 -0.51 4.01 3.88 2bjcA13 VAL 15 H 0.01 0.79 0.18 -0.55 8.24 8.67 2bjcA13 VAL 15 HA -0.00 0.17 0.76 -0.75 4.13 4.30 2bjcA13 VAL 15 HB -0.01 -0.28 0.18 -0.04 2.12 1.97 2bjcA13 VAL 15 HG13 0.00 0.04 -0.31 -0.04 0.97 0.65 2bjcA13 VAL 15 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.82 2bjcA13 SER 16 H -0.02 0.06 0.16 -0.55 8.46 8.12 2bjcA13 SER 16 HA -0.03 0.37 0.90 -0.75 4.49 4.97 2bjcA13 SER 16 HB2 -0.03 0.02 0.18 -0.04 3.95 4.08 2bjcA13 SER 16 HB3 -0.01 0.16 0.05 -0.04 3.93 4.09 2bjcA13 VAL 17 H -0.12 0.27 0.16 -0.55 8.24 8.00 2bjcA13 VAL 17 HA -0.17 0.16 0.39 -0.75 4.13 3.75 2bjcA13 VAL 17 HB -0.34 0.01 0.03 -0.04 2.12 1.78 2bjcA13 VAL 17 HG13 -0.83 0.03 -0.10 -0.04 0.97 0.03 2bjcA13 VAL 17 HG23 -0.19 0.03 -0.02 -0.04 0.95 0.74 2bjcA13 ALA 18 H -0.06 0.04 -0.25 -0.55 8.40 7.58 2bjcA13 ALA 18 HA -0.03 0.17 0.41 -0.75 4.34 4.13 2bjcA13 ALA 18 HB3 -0.02 0.04 0.03 -0.04 1.41 1.42 2bjcA13 THR 19 H -0.03 0.06 -0.32 -0.55 8.28 7.45 2bjcA13 THR 19 HA 0.00 0.14 0.41 -0.75 4.39 4.19 2bjcA13 THR 19 HB -0.01 0.11 -0.02 -0.04 4.32 4.36 2bjcA13 THR 19 HG23 0.01 0.03 0.00 -0.04 1.22 1.21 2bjcA13 VAL 20 H -0.03 0.34 -0.19 -0.55 8.24 7.80 2bjcA13 VAL 20 HA 0.01 0.08 0.38 -0.75 4.13 3.85 2bjcA13 VAL 20 HB -0.07 0.02 0.09 -0.04 2.12 2.12 2bjcA13 VAL 20 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 2bjcA13 VAL 20 HG23 -0.05 0.04 -0.12 -0.04 0.95 0.78 2bjcA13 SER 21 H -0.02 0.59 -0.18 -0.55 8.46 8.30 2bjcA13 SER 21 HA 0.03 0.01 0.36 -0.75 4.49 4.14 2bjcA13 SER 21 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 2bjcA13 SER 21 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 2bjcA13 ARG 22 H 0.00 0.28 -0.62 -0.55 8.46 7.57 2bjcA13 ARG 22 HA 0.00 0.09 0.41 -0.75 4.34 4.09 2bjcA13 ARG 22 HB2 0.01 0.18 0.22 -0.04 1.90 2.27 2bjcA13 ARG 22 HB3 0.02 -0.03 0.04 -0.04 1.80 1.80 2bjcA13 ARG 22 HG2 0.03 0.02 0.07 -0.04 1.67 1.75 2bjcA13 ARG 22 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 2bjcA13 ARG 22 HD2 0.01 0.38 0.01 -0.04 3.22 3.59 2bjcA13 ARG 22 HD3 0.03 -0.09 -0.05 -0.04 3.22 3.08 2bjcA13 VAL 23 H 0.02 0.40 -0.14 -0.55 8.24 7.98 2bjcA13 VAL 23 HA 0.02 0.02 0.10 -0.75 4.13 3.52 2bjcA13 VAL 23 HB 0.04 0.04 0.06 -0.04 2.12 2.23 2bjcA13 VAL 23 HG13 0.04 0.01 -0.12 -0.04 0.97 0.86 2bjcA13 VAL 23 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 2bjcA13 VAL 24 H 0.05 0.80 -0.17 -0.55 8.24 8.36 2bjcA13 VAL 24 HA 0.03 0.04 0.40 -0.75 4.13 3.85 2bjcA13 VAL 24 HB 0.06 0.03 0.12 -0.04 2.12 2.29 2bjcA13 VAL 24 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2bjcA13 VAL 24 HG23 0.20 -0.03 -0.08 -0.04 0.95 1.00 2bjcA13 ASN 25 H 0.02 0.26 -0.73 -0.55 8.53 7.53 2bjcA13 ASN 25 HA -0.00 0.08 0.62 -0.75 4.76 4.71 2bjcA13 ASN 25 HB2 -0.00 0.13 0.24 -0.04 2.88 3.21 2bjcA13 ASN 25 HB3 -0.01 -0.10 0.21 -0.04 2.79 2.85 2bjcA13 ASN 25 HD21 -0.00 -0.10 -0.06 -0.04 7.03 6.83 2bjcA13 ASN 25 HD21 -0.00 -0.10 -0.06 -0.04 7.03 6.83 2bjcA13 ASN 25 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 2bjcA13 GLN 26 H 0.01 0.41 -0.79 -0.55 8.47 7.54 2bjcA13 GLN 26 HA 0.01 0.03 0.31 -0.75 4.36 3.95 2bjcA13 GLN 26 HB2 -0.00 0.41 0.55 -0.04 2.15 3.06 2bjcA13 GLN 26 HB3 0.00 -0.13 0.07 -0.04 2.02 1.92 2bjcA13 GLN 26 HG2 -0.00 0.03 -0.12 -0.04 2.40 2.27 2bjcA13 GLN 26 HG3 -0.00 -0.06 0.00 -0.04 2.39 2.29 2bjcA13 GLN 26 HE21 -0.01 0.10 -0.05 -0.04 6.97 6.97 2bjcA13 GLN 26 HE22 -0.01 0.01 -0.32 -0.04 7.69 7.34 2bjcA13 ALA 27 H 0.01 0.61 -0.53 -0.55 8.40 7.94 2bjcA13 ALA 27 HA 0.02 -0.16 -0.39 -0.75 4.34 3.06 2bjcA13 ALA 27 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 2bjcA13 SER 28 H 0.02 0.36 -0.18 -0.55 8.46 8.12 2bjcA13 SER 28 HA 0.04 0.06 0.31 -0.75 4.49 4.15 2bjcA13 SER 28 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 2bjcA13 SER 28 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 2bjcA13 HIS 29 H 0.09 0.27 0.36 -0.55 8.41 8.59 2bjcA13 HIS 29 HA 0.00 0.08 0.45 -0.75 4.63 4.41 2bjcA13 HIS 29 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 2bjcA13 HIS 29 HB3 -0.00 -0.05 0.03 -0.04 3.20 3.14 2bjcA13 HIS 29 HD2 0.00 0.01 -0.12 -0.04 6.97 6.82 2bjcA13 HIS 29 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.71 2bjcA13 VAL 30 H 0.08 0.35 -0.73 -0.55 8.24 7.39 2bjcA13 VAL 30 HA 0.03 0.01 0.52 -0.75 4.13 3.93 2bjcA13 VAL 30 HB 0.03 -0.03 -0.09 -0.04 2.12 1.99 2bjcA13 VAL 30 HG13 0.02 -0.02 -0.30 -0.04 0.97 0.63 2bjcA13 VAL 30 HG23 0.02 0.01 0.01 -0.04 0.95 0.96 2bjcA13 SER 31 H 0.01 0.08 0.14 -0.55 8.46 8.15 2bjcA13 SER 31 HA 0.00 0.21 0.41 -0.75 4.49 4.36 2bjcA13 SER 31 HB2 0.00 -0.15 0.06 -0.04 3.95 3.82 2bjcA13 SER 31 HB3 -0.01 0.14 0.13 -0.04 3.93 4.16 2bjcA13 ALA 32 H 0.01 0.22 0.17 -0.55 8.40 8.25 2bjcA13 ALA 32 HA 0.01 0.15 0.37 -0.75 4.34 4.11 2bjcA13 ALA 32 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 2bjcA13 LYS 33 H 0.00 0.09 -0.16 -0.55 8.42 7.81 2bjcA13 LYS 33 HA 0.01 0.13 0.39 -0.75 4.32 4.09 2bjcA13 LYS 33 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 2bjcA13 LYS 33 HB3 0.00 0.06 -0.06 -0.04 1.79 1.75 2bjcA13 LYS 33 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 2bjcA13 LYS 33 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 2bjcA13 LYS 33 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.67 2bjcA13 LYS 33 HD3 0.00 -0.05 0.04 -0.04 1.68 1.64 2bjcA13 LYS 33 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2bjcA13 LYS 33 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 2bjcA13 THR 34 H 0.01 0.06 -0.33 -0.55 8.28 7.46 2bjcA13 THR 34 HA 0.01 0.12 0.43 -0.75 4.39 4.19 2bjcA13 THR 34 HB 0.01 0.07 0.03 -0.04 4.32 4.39 2bjcA13 THR 34 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2bjcA13 ARG 35 H 0.01 0.80 -0.17 -0.55 8.46 8.55 2bjcA13 ARG 35 HA 0.02 -0.02 0.36 -0.75 4.34 3.95 2bjcA13 ARG 35 HB2 0.02 0.04 -0.05 -0.04 1.90 1.87 2bjcA13 ARG 35 HB3 0.02 0.17 0.13 -0.04 1.80 2.07 2bjcA13 ARG 35 HG2 0.02 -0.06 -0.00 -0.04 1.67 1.59 2bjcA13 ARG 35 HG3 0.02 0.06 -0.01 -0.04 1.67 1.70 2bjcA13 ARG 35 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 2bjcA13 ARG 35 HD3 0.02 -0.01 -0.64 -0.04 3.22 2.55 2bjcA13 GLU 36 H 0.02 0.42 -0.39 -0.55 8.60 8.10 2bjcA13 GLU 36 HA 0.02 0.04 0.40 -0.75 4.29 4.01 2bjcA13 GLU 36 HB2 0.01 0.13 0.13 -0.04 2.09 2.33 2bjcA13 GLU 36 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 2bjcA13 GLU 36 HG2 0.01 -0.02 0.00 -0.04 2.34 2.30 2bjcA13 GLU 36 HG3 0.01 -0.00 0.00 -0.04 2.34 2.31 2bjcA13 LYS 37 H 0.02 0.29 -0.28 -0.55 8.42 7.90 2bjcA13 LYS 37 HA 0.02 0.05 0.39 -0.75 4.32 4.03 2bjcA13 LYS 37 HB2 0.01 0.07 0.17 -0.04 1.87 2.07 2bjcA13 LYS 37 HB3 0.02 0.14 0.29 -0.04 1.79 2.19 2bjcA13 LYS 37 HG2 0.02 -0.09 -0.12 -0.04 1.46 1.23 2bjcA13 LYS 37 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 2bjcA13 LYS 37 HD2 0.01 -0.14 -0.09 -0.04 1.69 1.44 2bjcA13 LYS 37 HD3 0.01 0.36 -0.17 -0.04 1.68 1.84 2bjcA13 LYS 37 HE2 0.00 -0.16 -0.04 -0.04 2.99 2.75 2bjcA13 LYS 37 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2bjcA13 VAL 38 H 0.03 0.63 -0.11 -0.55 8.24 8.24 2bjcA13 VAL 38 HA 0.05 0.14 0.63 -0.75 4.13 4.19 2bjcA13 VAL 38 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 2bjcA13 VAL 38 HG13 0.02 0.09 -0.08 -0.04 0.97 0.96 2bjcA13 VAL 38 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 2bjcA13 GLU 39 H 0.04 0.53 -0.11 -0.55 8.60 8.51 2bjcA13 GLU 39 HA 0.05 0.01 0.44 -0.75 4.29 4.04 2bjcA13 GLU 39 HB2 0.03 0.08 0.19 -0.04 2.09 2.35 2bjcA13 GLU 39 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 2bjcA13 GLU 39 HG2 0.04 -0.12 0.00 -0.04 2.34 2.22 2bjcA13 GLU 39 HG3 0.03 0.21 0.05 -0.04 2.34 2.59 2bjcA13 ALA 40 H 0.05 0.55 -0.30 -0.55 8.40 8.15 2bjcA13 ALA 40 HA 0.05 0.04 0.45 -0.75 4.34 4.13 2bjcA13 ALA 40 HB3 0.06 0.06 0.09 -0.04 1.41 1.58 2bjcA13 ALA 41 H 0.09 0.24 -0.44 -0.55 8.40 7.74 2bjcA13 ALA 41 HA 0.22 0.05 0.41 -0.75 4.34 4.28 2bjcA13 ALA 41 HB3 0.13 0.03 0.21 -0.04 1.41 1.75 2bjcA13 MET 42 H 0.04 0.78 -0.03 -0.55 8.47 8.72 2bjcA13 MET 42 HA 0.04 -0.09 0.33 -0.75 4.52 4.05 2bjcA13 MET 42 HB2 0.08 0.21 0.16 -0.04 2.15 2.56 2bjcA13 MET 42 HB3 0.16 -0.00 0.01 -0.04 2.03 2.17 2bjcA13 MET 42 HG2 0.26 -0.14 -0.04 -0.04 2.63 2.66 2bjcA13 MET 42 HG3 0.08 0.31 -0.03 -0.04 2.56 2.89 2bjcA13 MET 42 HE3 0.17 -0.04 -0.17 -0.04 2.10 2.02 2bjcA13 ALA 43 H 0.03 0.47 -0.45 -0.55 8.40 7.90 2bjcA13 ALA 43 HA 0.02 0.01 0.39 -0.75 4.34 4.01 2bjcA13 ALA 43 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 2bjcA13 GLU 44 H -0.01 0.50 -0.09 -0.55 8.60 8.46 2bjcA13 GLU 44 HA 0.01 0.03 0.41 -0.75 4.29 3.98 2bjcA13 GLU 44 HB2 -0.23 -0.00 0.16 -0.04 2.09 1.97 2bjcA13 GLU 44 HB3 0.04 -0.04 0.04 -0.04 1.99 1.98 2bjcA13 GLU 44 HG2 0.08 -0.05 0.08 -0.04 2.34 2.42 2bjcA13 GLU 44 HG3 0.23 0.11 0.07 -0.04 2.34 2.71 2bjcA13 LEU 45 H -0.19 0.43 -0.10 -0.55 8.37 7.96 2bjcA13 LEU 45 HA -0.10 0.07 0.43 -0.75 4.35 4.00 2bjcA13 LEU 45 HB2 -0.12 -0.04 -0.12 -0.04 1.64 1.33 2bjcA13 LEU 45 HB3 -0.13 -0.07 0.02 -0.04 1.64 1.42 2bjcA13 LEU 45 HG -0.58 0.10 0.09 -0.04 1.64 1.21 2bjcA13 LEU 45 HD13 -0.35 -0.05 -0.21 -0.04 0.93 0.27 2bjcA13 LEU 45 HD23 -0.47 -0.01 -0.06 -0.04 0.89 0.31 2bjcA13 ASN 46 H -0.02 0.22 -0.44 -0.55 8.53 7.75 2bjcA13 ASN 46 HA 0.02 0.07 0.35 -0.75 4.76 4.45 2bjcA13 ASN 46 HB2 0.00 0.05 -0.09 -0.04 2.88 2.80 2bjcA13 ASN 46 HB3 0.01 0.23 0.36 -0.04 2.79 3.35 2bjcA13 ASN 46 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.91 2bjcA13 ASN 46 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.91 2bjcA13 ASN 46 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2bjcA13 TYR 47 H 0.12 0.67 0.19 -0.55 8.29 8.72 2bjcA13 TYR 47 HA -0.02 0.01 0.43 -0.75 4.56 4.22 2bjcA13 TYR 47 HB2 -0.04 -0.04 0.02 -0.04 3.06 2.96 2bjcA13 TYR 47 HB3 -0.02 0.00 0.06 -0.04 2.98 2.98 2bjcA13 TYR 47 HD2 -0.01 0.06 -0.22 -0.04 7.15 6.94 2bjcA13 TYR 47 HE2 0.00 0.06 -0.15 -0.04 6.85 6.72 2bjcA13 ILE 48 H 0.02 0.22 0.08 -0.55 8.25 8.01 2bjcA13 ILE 48 HA -0.28 0.20 0.75 -0.75 4.18 4.09 2bjcA13 ILE 48 HB -0.05 -0.03 0.10 -0.04 1.89 1.87 2bjcA13 ILE 48 HG12 -0.06 0.21 -0.41 -0.04 1.49 1.18 2bjcA13 ILE 48 HG13 -0.02 0.09 -0.23 -0.04 1.21 1.01 2bjcA13 ILE 48 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.72 2bjcA13 ILE 48 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.75 2bjcA13 PRO 49 HA -0.22 -0.02 0.49 -0.51 4.44 4.18 2bjcA13 PRO 49 HB2 -0.10 0.03 -0.14 -0.04 2.28 2.03 2bjcA13 PRO 49 HB3 -0.28 -0.01 0.00 -0.04 2.02 1.69 2bjcA13 PRO 49 HG2 -0.14 0.01 0.03 -0.04 2.03 1.89 2bjcA13 PRO 49 HG3 -0.18 0.11 0.02 -0.04 2.03 1.94 2bjcA13 PRO 49 HD2 -0.21 0.13 0.18 -0.04 3.68 3.74 2bjcA13 PRO 49 HD3 -0.47 0.17 0.03 -0.04 3.65 3.34 2bjcA13 ASN 50 H -0.01 0.11 0.19 -0.55 8.53 8.28 2bjcA13 ASN 50 HA -0.02 0.17 0.67 -0.75 4.76 4.83 2bjcA13 ASN 50 HB2 0.03 0.01 0.26 -0.04 2.88 3.14 2bjcA13 ASN 50 HB3 0.01 -0.25 0.13 -0.04 2.79 2.65 2bjcA13 ASN 50 HD21 0.04 0.12 0.07 -0.04 7.03 7.22 2bjcA13 ASN 50 HD21 0.04 0.12 0.07 -0.04 7.03 7.22 2bjcA13 ASN 50 HD22 0.06 0.00 0.12 -0.04 7.74 7.87 2bjcA13 ARG 51 H -0.02 0.31 0.24 -0.55 8.46 8.44 2bjcA13 ARG 51 HA -0.02 0.12 0.28 -0.75 4.34 3.97 2bjcA13 ARG 51 HB2 -0.02 0.10 0.17 -0.04 1.90 2.10 2bjcA13 ARG 51 HB3 -0.01 0.00 0.06 -0.04 1.80 1.81 2bjcA13 ARG 51 HG2 -0.01 0.04 0.03 -0.04 1.67 1.68 2bjcA13 ARG 51 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 2bjcA13 ARG 51 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.15 2bjcA13 ARG 51 HD3 -0.02 0.05 0.02 -0.04 3.22 3.23 2bjcA13 CYS 52 H -0.00 0.02 -0.44 -0.55 8.50 7.53 2bjcA13 CYS 52 HA -0.00 0.19 0.55 -0.75 4.58 4.57 2bjcA13 CYS 52 HB2 0.00 0.02 0.08 -0.04 2.97 3.03 2bjcA13 CYS 52 HB3 0.01 0.00 0.01 -0.04 2.97 2.95 2bjcA13 ALA 53 H 0.01 0.06 -0.02 -0.55 8.40 7.90 2bjcA13 ALA 53 HA 0.02 0.07 0.46 -0.75 4.34 4.13 2bjcA13 ALA 53 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 2bjcA13 GLN 54 H 0.00 0.43 -0.38 -0.55 8.47 7.98 2bjcA13 GLN 54 HA 0.00 0.04 0.33 -0.75 4.36 3.98 2bjcA13 GLN 54 HB2 -0.01 0.10 -0.00 -0.04 2.15 2.20 2bjcA13 GLN 54 HB3 -0.01 0.04 -0.07 -0.04 2.02 1.94 2bjcA13 GLN 54 HG2 0.00 -0.07 -0.09 -0.04 2.40 2.20 2bjcA13 GLN 54 HG3 -0.01 0.28 -0.17 -0.04 2.39 2.45 2bjcA13 GLN 54 HE21 -0.02 0.12 -0.09 -0.04 6.97 6.93 2bjcA13 GLN 54 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.51 2bjcA13 GLN 55 H -0.00 0.28 -0.26 -0.55 8.47 7.94 2bjcA13 GLN 55 HA -0.00 0.05 0.42 -0.75 4.36 4.07 2bjcA13 GLN 55 HB2 -0.00 -0.02 0.31 -0.04 2.15 2.40 2bjcA13 GLN 55 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.96 2bjcA13 GLN 55 HG2 -0.01 0.22 0.12 -0.04 2.40 2.70 2bjcA13 GLN 55 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.32 2bjcA13 GLN 55 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.80 2bjcA13 GLN 55 HE22 -0.01 0.18 0.04 -0.04 7.69 7.86 2bjcA13 LEU 56 H 0.00 0.82 -0.03 -0.55 8.37 8.62 2bjcA13 LEU 56 HA 0.00 0.08 0.44 -0.75 4.35 4.11 2bjcA13 LEU 56 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 2bjcA13 LEU 56 HB3 0.01 -0.06 0.16 -0.04 1.64 1.70 2bjcA13 LEU 56 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 2bjcA13 LEU 56 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2bjcA13 LEU 56 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2bjcA13 ALA 57 H 0.01 0.52 0.03 -0.55 8.40 8.41 2bjcA13 ALA 57 HA 0.01 0.02 0.32 -0.75 4.34 3.94 2bjcA13 ALA 57 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 2bjcA13 GLY 58 H 0.00 0.43 -0.53 -0.55 8.43 7.79 2bjcA13 GLY 58 HA2 -0.00 0.11 0.32 -0.51 4.01 3.92 2bjcA13 GLY 58 HA3 -0.00 -0.00 0.53 -0.51 4.01 4.02 2bjcA13 LYS 59 H 0.00 0.45 -0.64 -0.55 8.42 7.67 2bjcA13 LYS 59 HA -0.00 0.06 0.73 -0.75 4.32 4.36 2bjcA13 LYS 59 HB2 -0.00 0.20 0.15 -0.04 1.87 2.17 2bjcA13 LYS 59 HB3 0.00 0.09 0.26 -0.04 1.79 2.10 2bjcA13 LYS 59 HG2 -0.00 -0.17 0.07 -0.04 1.46 1.32 2bjcA13 LYS 59 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2bjcA13 LYS 59 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 2bjcA13 LYS 59 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2bjcA13 LYS 59 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 2bjcA13 LYS 59 HE3 0.00 0.09 0.11 -0.04 2.99 3.15 2bjcA13 GLN 60 H -0.00 0.27 -0.57 -0.55 8.47 7.62 2bjcA13 GLN 60 HA 0.00 0.10 0.38 -0.75 4.36 4.09 2bjcA13 GLN 60 HB2 -0.00 -0.14 0.17 -0.04 2.15 2.14 2bjcA13 GLN 60 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.03 2bjcA13 GLN 60 HG2 0.00 -0.07 0.05 -0.04 2.40 2.34 2bjcA13 GLN 60 HG3 -0.00 0.30 0.06 -0.04 2.39 2.71 2bjcA13 GLN 60 HE21 -0.01 -0.11 0.03 -0.04 6.97 6.84 2bjcA13 GLN 60 HE22 -0.00 0.50 0.14 -0.04 7.69 8.29 2bjcA13 SER 61 H -0.00 0.13 0.02 -0.55 8.46 8.06 2bjcA13 SER 61 HA -0.00 0.19 0.58 -0.75 4.49 4.50 2bjcA13 SER 61 HB2 -0.00 0.03 0.09 -0.04 3.95 4.03 2bjcA13 SER 61 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 2bjcA13 LEU 62 H -0.00 0.10 -1.00 -0.55 8.37 6.92 2bjcA13 LEU 62 HA -0.00 0.18 0.49 -0.75 4.35 4.26 2bjcA13 LEU 62 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.57 2bjcA13 LEU 62 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 2bjcA13 LEU 62 HG -0.00 0.01 -0.08 -0.04 1.64 1.53 2bjcA13 LEU 62 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.85 2bjcA13 LEU 62 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85