============================================================================= 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 7.560 7.226 -1.741 -99.200 -91.000 TYR 12 0.840 18.204 16.523 0.930 -99.200 -91.000 HIS 29 0.900 22.417 -8.022 1.992 -99.200 -91.000 TYR 47 0.840 11.989 9.100 7.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjcA14 MET 1 HA -0.00 -0.05 0.21 -0.75 4.52 3.93 2bjcA14 MET 1 HB2 -0.00 -0.01 0.06 -0.04 2.15 2.15 2bjcA14 MET 1 HB3 -0.00 -0.05 0.10 -0.04 2.03 2.04 2bjcA14 MET 1 HG2 -0.00 0.02 -0.22 -0.04 2.63 2.39 2bjcA14 MET 1 HG3 -0.00 -0.03 -0.01 -0.04 2.56 2.48 2bjcA14 MET 1 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 2bjcA14 LYS 2 H -0.00 0.22 0.04 -0.55 8.42 8.12 2bjcA14 LYS 2 HA -0.00 0.12 0.73 -0.75 4.32 4.41 2bjcA14 LYS 2 HB2 -0.01 0.03 -0.11 -0.04 1.87 1.74 2bjcA14 LYS 2 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 2bjcA14 LYS 2 HG2 -0.00 0.33 -0.22 -0.04 1.46 1.52 2bjcA14 LYS 2 HG3 -0.01 -0.06 0.03 -0.04 1.46 1.38 2bjcA14 LYS 2 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2bjcA14 LYS 2 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2bjcA14 LYS 2 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2bjcA14 LYS 2 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.82 2bjcA14 PRO 3 HA 0.02 0.13 0.49 -0.51 4.44 4.57 2bjcA14 PRO 3 HB2 0.04 0.05 -0.04 -0.04 2.28 2.29 2bjcA14 PRO 3 HB3 0.03 0.06 0.15 -0.04 2.02 2.22 2bjcA14 PRO 3 HG2 0.02 -0.02 0.05 -0.04 2.03 2.03 2bjcA14 PRO 3 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2bjcA14 PRO 3 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 2bjcA14 PRO 3 HD3 0.00 0.19 0.09 -0.04 3.65 3.89 2bjcA14 VAL 4 H 0.06 0.23 0.18 -0.55 8.24 8.16 2bjcA14 VAL 4 HA 0.00 0.07 0.58 -0.75 4.13 4.03 2bjcA14 VAL 4 HB 0.25 -0.01 -0.08 -0.04 2.12 2.24 2bjcA14 VAL 4 HG13 -0.09 -0.04 -0.07 -0.04 0.97 0.73 2bjcA14 VAL 4 HG23 0.04 0.05 -0.21 -0.04 0.95 0.78 2bjcA14 THR 5 H -0.09 0.15 0.20 -0.55 8.28 7.99 2bjcA14 THR 5 HA 0.21 0.27 0.66 -0.75 4.39 4.78 2bjcA14 THR 5 HB 0.17 -0.23 0.14 -0.04 4.32 4.36 2bjcA14 THR 5 HG23 0.11 0.08 -0.17 -0.04 1.22 1.20 2bjcA14 LEU 6 H 0.02 0.26 0.14 -0.55 8.37 8.24 2bjcA14 LEU 6 HA -0.47 0.13 0.41 -0.75 4.35 3.66 2bjcA14 LEU 6 HB2 -0.16 -0.02 -0.03 -0.04 1.64 1.40 2bjcA14 LEU 6 HB3 -0.03 0.06 0.02 -0.04 1.64 1.65 2bjcA14 LEU 6 HG 0.13 -0.02 0.13 -0.04 1.64 1.84 2bjcA14 LEU 6 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.79 2bjcA14 LEU 6 HD23 0.06 0.04 -0.01 -0.04 0.89 0.94 2bjcA14 TYR 7 H 0.11 0.10 -0.24 -0.55 8.29 7.71 2bjcA14 TYR 7 HA -0.04 0.06 0.35 -0.75 4.56 4.18 2bjcA14 TYR 7 HB2 -0.04 -0.01 0.04 -0.04 3.06 3.01 2bjcA14 TYR 7 HB3 -0.03 0.12 -0.05 -0.04 2.98 2.98 2bjcA14 TYR 7 HD2 -0.01 -0.02 0.03 -0.04 7.15 7.11 2bjcA14 TYR 7 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 2bjcA14 ASP 8 H -0.01 0.09 -0.40 -0.55 8.40 7.53 2bjcA14 ASP 8 HA 0.01 0.15 0.38 -0.75 4.63 4.40 2bjcA14 ASP 8 HB2 -0.15 0.10 0.23 -0.04 2.71 2.86 2bjcA14 ASP 8 HB3 -0.12 0.11 -0.00 -0.04 2.70 2.65 2bjcA14 VAL 9 H -0.22 0.40 -0.02 -0.55 8.24 7.85 2bjcA14 VAL 9 HA -0.03 0.14 0.45 -0.75 4.13 3.93 2bjcA14 VAL 9 HB -0.08 -0.02 -0.18 -0.04 2.12 1.80 2bjcA14 VAL 9 HG13 -0.46 0.02 -0.01 -0.04 0.97 0.48 2bjcA14 VAL 9 HG23 -0.06 0.00 -0.09 -0.04 0.95 0.76 2bjcA14 ALA 10 H -0.07 0.37 -0.53 -0.55 8.40 7.62 2bjcA14 ALA 10 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 2bjcA14 ALA 10 HB3 -0.06 -0.01 -0.24 -0.04 1.41 1.05 2bjcA14 GLU 11 H 0.03 0.32 -0.32 -0.55 8.60 8.08 2bjcA14 GLU 11 HA 0.04 0.06 0.45 -0.75 4.29 4.10 2bjcA14 GLU 11 HB2 0.06 0.19 0.33 -0.04 2.09 2.63 2bjcA14 GLU 11 HB3 0.08 0.01 0.01 -0.04 1.99 2.06 2bjcA14 GLU 11 HG2 0.07 -0.04 0.05 -0.04 2.34 2.39 2bjcA14 GLU 11 HG3 0.06 -0.04 0.02 -0.04 2.34 2.33 2bjcA14 TYR 12 H 0.16 0.48 -0.13 -0.55 8.29 8.25 2bjcA14 TYR 12 HA -0.01 0.07 0.42 -0.75 4.56 4.29 2bjcA14 TYR 12 HB2 -0.03 0.15 0.20 -0.04 3.06 3.35 2bjcA14 TYR 12 HB3 -0.02 -0.00 0.15 -0.04 2.98 3.06 2bjcA14 TYR 12 HD2 -0.01 -0.04 0.01 -0.04 7.15 7.07 2bjcA14 TYR 12 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2bjcA14 ALA 13 H 0.13 0.60 -0.04 -0.55 8.40 8.55 2bjcA14 ALA 13 HA 0.01 0.06 0.33 -0.75 4.34 3.99 2bjcA14 ALA 13 HB3 0.03 -0.05 -0.01 -0.04 1.41 1.34 2bjcA14 GLY 14 H 0.02 0.15 -0.91 -0.55 8.43 7.15 2bjcA14 GLY 14 HA2 -0.01 0.06 0.57 -0.51 4.01 4.12 2bjcA14 GLY 14 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 2bjcA14 VAL 15 H 0.01 0.80 0.15 -0.55 8.24 8.65 2bjcA14 VAL 15 HA -0.00 0.17 0.73 -0.75 4.13 4.27 2bjcA14 VAL 15 HB -0.01 -0.30 0.19 -0.04 2.12 1.97 2bjcA14 VAL 15 HG13 -0.00 0.04 -0.31 -0.04 0.97 0.67 2bjcA14 VAL 15 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 2bjcA14 SER 16 H -0.02 0.05 0.17 -0.55 8.46 8.12 2bjcA14 SER 16 HA -0.03 0.39 0.94 -0.75 4.49 5.03 2bjcA14 SER 16 HB2 -0.03 0.01 0.19 -0.04 3.95 4.08 2bjcA14 SER 16 HB3 -0.01 0.17 0.01 -0.04 3.93 4.06 2bjcA14 VAL 17 H -0.12 0.29 0.16 -0.55 8.24 8.02 2bjcA14 VAL 17 HA -0.17 0.13 0.46 -0.75 4.13 3.80 2bjcA14 VAL 17 HB -0.33 0.01 0.05 -0.04 2.12 1.81 2bjcA14 VAL 17 HG13 -0.88 0.03 -0.10 -0.04 0.97 -0.02 2bjcA14 VAL 17 HG23 -0.21 0.04 -0.03 -0.04 0.95 0.71 2bjcA14 ALA 18 H -0.06 0.02 -0.28 -0.55 8.40 7.54 2bjcA14 ALA 18 HA -0.03 0.18 0.42 -0.75 4.34 4.16 2bjcA14 ALA 18 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 2bjcA14 THR 19 H -0.03 0.10 -0.38 -0.55 8.28 7.42 2bjcA14 THR 19 HA 0.00 0.16 0.55 -0.75 4.39 4.34 2bjcA14 THR 19 HB -0.01 0.09 0.03 -0.04 4.32 4.39 2bjcA14 THR 19 HG23 0.00 0.02 -0.00 -0.04 1.22 1.21 2bjcA14 VAL 20 H -0.03 0.37 -0.04 -0.55 8.24 7.99 2bjcA14 VAL 20 HA 0.01 0.07 0.34 -0.75 4.13 3.79 2bjcA14 VAL 20 HB -0.06 0.00 0.11 -0.04 2.12 2.13 2bjcA14 VAL 20 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 2bjcA14 VAL 20 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 2bjcA14 SER 21 H -0.02 0.47 -0.22 -0.55 8.46 8.14 2bjcA14 SER 21 HA 0.03 0.02 0.30 -0.75 4.49 4.08 2bjcA14 SER 21 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 2bjcA14 SER 21 HB3 -0.02 0.11 0.07 -0.04 3.93 4.05 2bjcA14 ARG 22 H 0.00 0.18 -0.79 -0.55 8.46 7.30 2bjcA14 ARG 22 HA -0.00 0.17 0.31 -0.75 4.34 4.06 2bjcA14 ARG 22 HB2 0.01 0.22 0.17 -0.04 1.90 2.26 2bjcA14 ARG 22 HB3 0.01 -0.23 0.00 -0.04 1.80 1.54 2bjcA14 ARG 22 HG2 0.00 0.25 0.08 -0.04 1.67 1.96 2bjcA14 ARG 22 HG3 0.02 -0.07 0.06 -0.04 1.67 1.64 2bjcA14 ARG 22 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 2bjcA14 ARG 22 HD3 -0.01 0.03 -0.09 -0.04 3.22 3.10 2bjcA14 VAL 23 H 0.02 0.39 -0.05 -0.55 8.24 8.04 2bjcA14 VAL 23 HA 0.02 -0.08 0.41 -0.75 4.13 3.72 2bjcA14 VAL 23 HB 0.03 0.07 0.09 -0.04 2.12 2.27 2bjcA14 VAL 23 HG13 0.03 0.03 -0.00 -0.04 0.97 0.99 2bjcA14 VAL 23 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 2bjcA14 VAL 24 H 0.04 0.79 -0.13 -0.55 8.24 8.39 2bjcA14 VAL 24 HA 0.05 0.02 0.42 -0.75 4.13 3.86 2bjcA14 VAL 24 HB 0.06 0.01 0.09 -0.04 2.12 2.24 2bjcA14 VAL 24 HG13 0.03 0.00 -0.16 -0.04 0.97 0.80 2bjcA14 VAL 24 HG23 0.23 -0.04 -0.06 -0.04 0.95 1.04 2bjcA14 ASN 25 H 0.01 0.29 -0.63 -0.55 8.53 7.66 2bjcA14 ASN 25 HA -0.01 0.06 0.60 -0.75 4.76 4.66 2bjcA14 ASN 25 HB2 -0.00 0.07 0.18 -0.04 2.88 3.08 2bjcA14 ASN 25 HB3 -0.01 -0.00 0.16 -0.04 2.79 2.89 2bjcA14 ASN 25 HD21 0.00 -0.11 -0.06 -0.04 7.03 6.81 2bjcA14 ASN 25 HD21 0.00 -0.11 -0.06 -0.04 7.03 6.81 2bjcA14 ASN 25 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2bjcA14 GLN 26 H 0.01 0.31 -0.82 -0.55 8.47 7.43 2bjcA14 GLN 26 HA 0.00 -0.02 0.31 -0.75 4.36 3.90 2bjcA14 GLN 26 HB2 -0.01 0.09 0.32 -0.04 2.15 2.51 2bjcA14 GLN 26 HB3 -0.00 -0.10 0.12 -0.04 2.02 2.00 2bjcA14 GLN 26 HG2 -0.01 0.13 -0.73 -0.04 2.40 1.75 2bjcA14 GLN 26 HG3 -0.01 -0.06 -0.07 -0.04 2.39 2.20 2bjcA14 GLN 26 HE21 -0.01 0.01 0.07 -0.04 6.97 6.99 2bjcA14 GLN 26 HE22 -0.01 -0.06 -0.04 -0.04 7.69 7.54 2bjcA14 ALA 27 H 0.01 0.01 0.05 -0.55 8.40 7.92 2bjcA14 ALA 27 HA 0.00 -0.19 -0.19 -0.75 4.34 3.21 2bjcA14 ALA 27 HB3 0.01 -0.04 -0.03 -0.04 1.41 1.31 2bjcA14 SER 28 H 0.00 -0.34 0.14 -0.55 8.46 7.72 2bjcA14 SER 28 HA -0.08 0.23 0.53 -0.75 4.49 4.42 2bjcA14 SER 28 HB2 -0.20 -0.02 -0.09 -0.04 3.95 3.60 2bjcA14 SER 28 HB3 -0.12 0.13 0.08 -0.04 3.93 3.98 2bjcA14 HIS 29 H 0.04 -0.07 0.20 -0.55 8.41 8.03 2bjcA14 HIS 29 HA 0.00 0.24 0.64 -0.75 4.63 4.76 2bjcA14 HIS 29 HB2 -0.00 -0.03 -0.03 -0.04 3.26 3.16 2bjcA14 HIS 29 HB3 -0.00 -0.02 0.15 -0.04 3.20 3.29 2bjcA14 HIS 29 HD2 -0.00 -0.03 -0.04 -0.04 6.97 6.86 2bjcA14 HIS 29 HE1 -0.00 -0.00 0.03 -0.04 7.75 7.73 2bjcA14 VAL 30 H 0.06 -0.18 0.14 -0.55 8.24 7.70 2bjcA14 VAL 30 HA 0.04 0.12 0.65 -0.75 4.13 4.19 2bjcA14 VAL 30 HB 0.03 -0.11 0.11 -0.04 2.12 2.10 2bjcA14 VAL 30 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.73 2bjcA14 VAL 30 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 2bjcA14 SER 31 H 0.02 0.12 0.19 -0.55 8.46 8.24 2bjcA14 SER 31 HA 0.02 0.21 0.50 -0.75 4.49 4.46 2bjcA14 SER 31 HB2 0.01 -0.12 0.07 -0.04 3.95 3.87 2bjcA14 SER 31 HB3 0.01 0.16 0.13 -0.04 3.93 4.18 2bjcA14 ALA 32 H 0.01 0.23 0.17 -0.55 8.40 8.26 2bjcA14 ALA 32 HA 0.01 0.14 0.35 -0.75 4.34 4.09 2bjcA14 ALA 32 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2bjcA14 LYS 33 H 0.01 0.11 -0.14 -0.55 8.42 7.84 2bjcA14 LYS 33 HA 0.01 0.13 0.38 -0.75 4.32 4.09 2bjcA14 LYS 33 HB2 0.00 -0.01 0.10 -0.04 1.87 1.92 2bjcA14 LYS 33 HB3 0.00 0.05 -0.04 -0.04 1.79 1.76 2bjcA14 LYS 33 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 2bjcA14 LYS 33 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2bjcA14 LYS 33 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.56 2bjcA14 LYS 33 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2bjcA14 LYS 33 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 2bjcA14 LYS 33 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2bjcA14 THR 34 H 0.01 0.06 -0.32 -0.55 8.28 7.48 2bjcA14 THR 34 HA 0.01 0.13 0.45 -0.75 4.39 4.23 2bjcA14 THR 34 HB 0.01 0.05 0.07 -0.04 4.32 4.42 2bjcA14 THR 34 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2bjcA14 ARG 35 H 0.01 0.71 -0.15 -0.55 8.46 8.48 2bjcA14 ARG 35 HA 0.02 -0.04 0.40 -0.75 4.34 3.96 2bjcA14 ARG 35 HB2 0.02 -0.01 -0.03 -0.04 1.90 1.84 2bjcA14 ARG 35 HB3 0.02 0.21 0.14 -0.04 1.80 2.13 2bjcA14 ARG 35 HG2 0.02 -0.07 -0.01 -0.04 1.67 1.57 2bjcA14 ARG 35 HG3 0.01 0.04 -0.06 -0.04 1.67 1.63 2bjcA14 ARG 35 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 2bjcA14 ARG 35 HD3 0.02 -0.02 -0.62 -0.04 3.22 2.56 2bjcA14 GLU 36 H 0.02 0.47 -0.31 -0.55 8.60 8.23 2bjcA14 GLU 36 HA 0.02 0.03 0.37 -0.75 4.29 3.96 2bjcA14 GLU 36 HB2 0.01 0.13 0.15 -0.04 2.09 2.34 2bjcA14 GLU 36 HB3 0.02 -0.02 0.04 -0.04 1.99 1.98 2bjcA14 GLU 36 HG2 0.01 -0.02 0.00 -0.04 2.34 2.30 2bjcA14 GLU 36 HG3 0.01 0.11 0.06 -0.04 2.34 2.49 2bjcA14 LYS 37 H 0.02 0.41 -0.22 -0.55 8.42 8.07 2bjcA14 LYS 37 HA 0.02 0.04 0.38 -0.75 4.32 4.00 2bjcA14 LYS 37 HB2 0.01 0.05 0.17 -0.04 1.87 2.06 2bjcA14 LYS 37 HB3 0.01 0.17 0.31 -0.04 1.79 2.24 2bjcA14 LYS 37 HG2 0.01 -0.09 -0.13 -0.04 1.46 1.21 2bjcA14 LYS 37 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 2bjcA14 LYS 37 HD2 0.01 -0.13 -0.05 -0.04 1.69 1.47 2bjcA14 LYS 37 HD3 0.00 0.29 -0.12 -0.04 1.68 1.82 2bjcA14 LYS 37 HE2 0.00 -0.15 -0.01 -0.04 2.99 2.79 2bjcA14 LYS 37 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 2bjcA14 VAL 38 H 0.03 0.60 -0.15 -0.55 8.24 8.17 2bjcA14 VAL 38 HA 0.04 0.14 0.62 -0.75 4.13 4.17 2bjcA14 VAL 38 HB 0.02 -0.07 0.01 -0.04 2.12 2.03 2bjcA14 VAL 38 HG13 0.02 0.11 -0.06 -0.04 0.97 1.00 2bjcA14 VAL 38 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 2bjcA14 GLU 39 H 0.04 0.57 -0.07 -0.55 8.60 8.59 2bjcA14 GLU 39 HA 0.06 0.00 0.46 -0.75 4.29 4.06 2bjcA14 GLU 39 HB2 0.03 0.08 0.18 -0.04 2.09 2.33 2bjcA14 GLU 39 HB3 0.03 -0.02 -0.00 -0.04 1.99 1.96 2bjcA14 GLU 39 HG2 0.04 -0.12 0.01 -0.04 2.34 2.23 2bjcA14 GLU 39 HG3 0.03 0.15 0.01 -0.04 2.34 2.49 2bjcA14 ALA 40 H 0.05 0.64 -0.19 -0.55 8.40 8.35 2bjcA14 ALA 40 HA 0.05 0.04 0.46 -0.75 4.34 4.14 2bjcA14 ALA 40 HB3 0.05 0.05 0.08 -0.04 1.41 1.55 2bjcA14 ALA 41 H 0.09 0.30 -0.33 -0.55 8.40 7.92 2bjcA14 ALA 41 HA 0.33 0.06 0.41 -0.75 4.34 4.38 2bjcA14 ALA 41 HB3 0.15 0.03 0.22 -0.04 1.41 1.77 2bjcA14 MET 42 H 0.06 0.69 -0.14 -0.55 8.47 8.54 2bjcA14 MET 42 HA 0.04 -0.08 0.31 -0.75 4.52 4.03 2bjcA14 MET 42 HB2 0.09 0.24 0.20 -0.04 2.15 2.64 2bjcA14 MET 42 HB3 0.19 -0.09 0.01 -0.04 2.03 2.10 2bjcA14 MET 42 HG2 0.19 -0.14 0.01 -0.04 2.63 2.65 2bjcA14 MET 42 HG3 0.10 0.30 -0.02 -0.04 2.56 2.89 2bjcA14 MET 42 HE3 0.11 -0.02 -0.18 -0.04 2.10 1.96 2bjcA14 ALA 43 H 0.05 0.46 -0.42 -0.55 8.40 7.95 2bjcA14 ALA 43 HA 0.03 -0.01 0.37 -0.75 4.34 3.99 2bjcA14 ALA 43 HB3 0.04 0.05 0.11 -0.04 1.41 1.57 2bjcA14 GLU 44 H 0.03 0.55 -0.02 -0.55 8.60 8.61 2bjcA14 GLU 44 HA 0.02 0.03 0.39 -0.75 4.29 3.97 2bjcA14 GLU 44 HB2 -0.13 0.01 0.14 -0.04 2.09 2.07 2bjcA14 GLU 44 HB3 0.03 -0.03 0.04 -0.04 1.99 1.99 2bjcA14 GLU 44 HG2 0.09 -0.06 0.07 -0.04 2.34 2.40 2bjcA14 GLU 44 HG3 0.19 0.24 0.09 -0.04 2.34 2.81 2bjcA14 LEU 45 H -0.13 0.38 -0.16 -0.55 8.37 7.91 2bjcA14 LEU 45 HA -0.11 0.07 0.40 -0.75 4.35 3.96 2bjcA14 LEU 45 HB2 -0.09 -0.04 -0.07 -0.04 1.64 1.39 2bjcA14 LEU 45 HB3 -0.13 -0.04 0.01 -0.04 1.64 1.44 2bjcA14 LEU 45 HG -0.43 0.13 0.09 -0.04 1.64 1.39 2bjcA14 LEU 45 HD13 -0.28 -0.07 -0.21 -0.04 0.93 0.34 2bjcA14 LEU 45 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.26 2bjcA14 ASN 46 H 0.00 0.20 -0.45 -0.55 8.53 7.73 2bjcA14 ASN 46 HA 0.03 -0.01 0.36 -0.75 4.76 4.38 2bjcA14 ASN 46 HB2 0.01 0.03 -0.06 -0.04 2.88 2.81 2bjcA14 ASN 46 HB3 0.01 0.24 0.32 -0.04 2.79 3.32 2bjcA14 ASN 46 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 2bjcA14 ASN 46 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 2bjcA14 ASN 46 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 2bjcA14 TYR 47 H 0.13 0.60 0.12 -0.55 8.29 8.59 2bjcA14 TYR 47 HA -0.02 -0.00 0.22 -0.75 4.56 4.01 2bjcA14 TYR 47 HB2 -0.02 0.00 0.11 -0.04 3.06 3.11 2bjcA14 TYR 47 HB3 -0.01 0.00 0.13 -0.04 2.98 3.06 2bjcA14 TYR 47 HD2 -0.00 0.13 -0.26 -0.04 7.15 6.97 2bjcA14 TYR 47 HE2 0.00 0.04 -0.18 -0.04 6.85 6.68 2bjcA14 ILE 48 H -0.68 -0.04 -0.04 -0.55 8.25 6.94 2bjcA14 ILE 48 HA -0.38 -0.01 0.37 -0.75 4.18 3.41 2bjcA14 ILE 48 HB -0.08 0.50 0.54 -0.04 1.89 2.81 2bjcA14 ILE 48 HG12 -0.10 -0.05 -0.03 -0.04 1.49 1.27 2bjcA14 ILE 48 HG13 -0.06 -0.06 -0.42 -0.04 1.21 0.63 2bjcA14 ILE 48 HG23 -0.10 -0.01 -0.05 -0.04 0.93 0.73 2bjcA14 ILE 48 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.76 2bjcA14 PRO 49 HA -0.18 0.08 0.38 -0.51 4.44 4.21 2bjcA14 PRO 49 HB2 -0.07 0.00 0.01 -0.04 2.28 2.18 2bjcA14 PRO 49 HB3 -0.17 -0.04 0.04 -0.04 2.02 1.81 2bjcA14 PRO 49 HG2 -0.13 0.05 -0.10 -0.04 2.03 1.80 2bjcA14 PRO 49 HG3 -0.18 0.08 0.01 -0.04 2.03 1.91 2bjcA14 PRO 49 HD2 -0.23 0.16 0.13 -0.04 3.68 3.69 2bjcA14 PRO 49 HD3 -0.51 0.06 0.17 -0.04 3.65 3.33 2bjcA14 ASN 50 H -0.00 0.10 0.15 -0.55 8.53 8.23 2bjcA14 ASN 50 HA -0.02 0.27 0.90 -0.75 4.76 5.15 2bjcA14 ASN 50 HB2 0.03 -0.00 0.21 -0.04 2.88 3.08 2bjcA14 ASN 50 HB3 0.01 -0.23 0.08 -0.04 2.79 2.61 2bjcA14 ASN 50 HD21 0.03 0.11 0.02 -0.04 7.03 7.14 2bjcA14 ASN 50 HD21 0.03 0.11 0.02 -0.04 7.03 7.14 2bjcA14 ASN 50 HD22 0.04 0.00 0.05 -0.04 7.74 7.79 2bjcA14 ARG 51 H -0.02 0.30 0.16 -0.55 8.46 8.35 2bjcA14 ARG 51 HA -0.02 0.12 0.26 -0.75 4.34 3.94 2bjcA14 ARG 51 HB2 -0.02 0.08 0.13 -0.04 1.90 2.05 2bjcA14 ARG 51 HB3 -0.01 0.02 0.05 -0.04 1.80 1.81 2bjcA14 ARG 51 HG2 -0.01 0.05 0.02 -0.04 1.67 1.68 2bjcA14 ARG 51 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 2bjcA14 ARG 51 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.10 2bjcA14 ARG 51 HD3 -0.02 0.05 0.00 -0.04 3.22 3.21 2bjcA14 CYS 52 H -0.00 0.05 -0.37 -0.55 8.50 7.63 2bjcA14 CYS 52 HA 0.00 0.18 0.53 -0.75 4.58 4.54 2bjcA14 CYS 52 HB2 0.00 0.03 0.08 -0.04 2.97 3.04 2bjcA14 CYS 52 HB3 0.01 -0.01 0.02 -0.04 2.97 2.95 2bjcA14 ALA 53 H 0.01 0.08 -0.02 -0.55 8.40 7.92 2bjcA14 ALA 53 HA 0.02 0.07 0.45 -0.75 4.34 4.13 2bjcA14 ALA 53 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2bjcA14 GLN 54 H 0.00 0.32 -0.48 -0.55 8.47 7.77 2bjcA14 GLN 54 HA 0.01 0.05 0.38 -0.75 4.36 4.03 2bjcA14 GLN 54 HB2 -0.01 0.12 0.03 -0.04 2.15 2.25 2bjcA14 GLN 54 HB3 -0.01 0.05 -0.05 -0.04 2.02 1.97 2bjcA14 GLN 54 HG2 0.00 -0.08 -0.08 -0.04 2.40 2.20 2bjcA14 GLN 54 HG3 -0.01 0.29 -0.13 -0.04 2.39 2.50 2bjcA14 GLN 54 HE21 -0.03 0.11 -0.09 -0.04 6.97 6.92 2bjcA14 GLN 54 HE22 -0.01 -0.03 -0.09 -0.04 7.69 7.52 2bjcA14 GLN 55 H -0.00 0.32 -0.16 -0.55 8.47 8.08 2bjcA14 GLN 55 HA -0.00 0.06 0.40 -0.75 4.36 4.06 2bjcA14 GLN 55 HB2 -0.00 -0.02 0.31 -0.04 2.15 2.40 2bjcA14 GLN 55 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.95 2bjcA14 GLN 55 HG2 -0.01 0.19 0.10 -0.04 2.40 2.64 2bjcA14 GLN 55 HG3 -0.00 -0.05 0.02 -0.04 2.39 2.32 2bjcA14 GLN 55 HE21 -0.01 0.01 -0.11 -0.04 6.97 6.82 2bjcA14 GLN 55 HE22 -0.01 0.09 -0.01 -0.04 7.69 7.73 2bjcA14 LEU 56 H 0.00 0.82 -0.03 -0.55 8.37 8.61 2bjcA14 LEU 56 HA 0.00 0.08 0.45 -0.75 4.35 4.13 2bjcA14 LEU 56 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 2bjcA14 LEU 56 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 2bjcA14 LEU 56 HG 0.01 0.02 -0.12 -0.04 1.64 1.50 2bjcA14 LEU 56 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2bjcA14 LEU 56 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2bjcA14 ALA 57 H 0.01 0.43 -0.01 -0.55 8.40 8.29 2bjcA14 ALA 57 HA 0.01 0.02 0.36 -0.75 4.34 3.97 2bjcA14 ALA 57 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2bjcA14 GLY 58 H 0.00 0.35 -0.69 -0.55 8.43 7.55 2bjcA14 GLY 58 HA2 -0.00 0.09 0.32 -0.51 4.01 3.91 2bjcA14 GLY 58 HA3 -0.00 0.04 0.62 -0.51 4.01 4.16 2bjcA14 LYS 59 H 0.00 0.54 -0.58 -0.55 8.42 7.82 2bjcA14 LYS 59 HA -0.00 0.07 0.75 -0.75 4.32 4.38 2bjcA14 LYS 59 HB2 0.00 0.31 0.19 -0.04 1.87 2.34 2bjcA14 LYS 59 HB3 0.00 0.06 0.23 -0.04 1.79 2.05 2bjcA14 LYS 59 HG2 0.00 -0.22 0.12 -0.04 1.46 1.32 2bjcA14 LYS 59 HG3 -0.00 0.01 0.06 -0.04 1.46 1.49 2bjcA14 LYS 59 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 2bjcA14 LYS 59 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2bjcA14 LYS 59 HE2 0.00 -0.03 0.03 -0.04 2.99 2.96 2bjcA14 LYS 59 HE3 0.00 0.08 0.09 -0.04 2.99 3.12 2bjcA14 GLN 60 H -0.00 0.23 -0.52 -0.55 8.47 7.63 2bjcA14 GLN 60 HA 0.00 0.10 0.41 -0.75 4.36 4.11 2bjcA14 GLN 60 HB2 -0.00 -0.08 0.09 -0.04 2.15 2.12 2bjcA14 GLN 60 HB3 0.00 -0.01 0.01 -0.04 2.02 1.99 2bjcA14 GLN 60 HG2 0.00 -0.06 0.05 -0.04 2.40 2.35 2bjcA14 GLN 60 HG3 0.00 0.16 0.04 -0.04 2.39 2.54 2bjcA14 GLN 60 HE21 -0.00 -0.11 0.03 -0.04 6.97 6.85 2bjcA14 GLN 60 HE22 -0.00 0.72 0.24 -0.04 7.69 8.60 2bjcA14 SER 61 H -0.00 0.14 -0.08 -0.55 8.46 7.97 2bjcA14 SER 61 HA 0.00 0.23 0.79 -0.75 4.49 4.76 2bjcA14 SER 61 HB2 -0.00 0.03 0.11 -0.04 3.95 4.04 2bjcA14 SER 61 HB3 -0.00 0.02 0.09 -0.04 3.93 4.00 2bjcA14 LEU 62 H -0.00 0.15 -0.77 -0.55 8.37 7.19 2bjcA14 LEU 62 HA -0.00 0.23 0.68 -0.75 4.35 4.50 2bjcA14 LEU 62 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.58 2bjcA14 LEU 62 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 2bjcA14 LEU 62 HG -0.00 -0.01 0.03 -0.04 1.64 1.62 2bjcA14 LEU 62 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2bjcA14 LEU 62 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86