============================================================================= 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 7.388 6.400 -1.819 -99.200 -91.000 TYR 12 0.840 17.682 16.167 -0.046 -99.200 -91.000 HIS 29 0.900 21.285 -7.946 2.335 -99.200 -91.000 TYR 47 0.840 11.988 8.964 7.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bjcA15 MET 1 HA -0.00 -0.04 0.21 -0.75 4.52 3.93 2bjcA15 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 2bjcA15 MET 1 HB3 -0.00 -0.07 0.09 -0.04 2.03 2.00 2bjcA15 MET 1 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.54 2bjcA15 MET 1 HG3 -0.00 0.03 -0.29 -0.04 2.56 2.25 2bjcA15 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 2bjcA15 LYS 2 H 0.00 0.18 0.01 -0.55 8.42 8.06 2bjcA15 LYS 2 HA 0.00 0.16 0.84 -0.75 4.32 4.57 2bjcA15 LYS 2 HB2 -0.01 -0.00 -0.09 -0.04 1.87 1.73 2bjcA15 LYS 2 HB3 -0.00 -0.05 0.12 -0.04 1.79 1.82 2bjcA15 LYS 2 HG2 0.01 0.18 -0.07 -0.04 1.46 1.53 2bjcA15 LYS 2 HG3 -0.01 -0.09 0.00 -0.04 1.46 1.32 2bjcA15 LYS 2 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2bjcA15 LYS 2 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2bjcA15 LYS 2 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.85 2bjcA15 LYS 2 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 2bjcA15 PRO 3 HA 0.01 0.11 0.52 -0.51 4.44 4.57 2bjcA15 PRO 3 HB2 0.01 0.18 0.10 -0.04 2.28 2.53 2bjcA15 PRO 3 HB3 -0.00 0.03 0.17 -0.04 2.02 2.17 2bjcA15 PRO 3 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2bjcA15 PRO 3 HG3 -0.00 0.05 0.00 -0.04 2.03 2.04 2bjcA15 PRO 3 HD2 0.02 0.04 0.11 -0.04 3.68 3.81 2bjcA15 PRO 3 HD3 0.01 0.23 -0.03 -0.04 3.65 3.81 2bjcA15 VAL 4 H 0.02 0.17 0.17 -0.55 8.24 8.05 2bjcA15 VAL 4 HA 0.06 0.06 0.52 -0.75 4.13 4.02 2bjcA15 VAL 4 HB 0.11 -0.03 -0.07 -0.04 2.12 2.09 2bjcA15 VAL 4 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.81 2bjcA15 VAL 4 HG23 0.02 0.09 -0.06 -0.04 0.95 0.96 2bjcA15 THR 5 H 0.12 0.11 0.18 -0.55 8.28 8.14 2bjcA15 THR 5 HA 0.39 0.30 0.76 -0.75 4.39 5.09 2bjcA15 THR 5 HB 0.25 -0.24 0.15 -0.04 4.32 4.44 2bjcA15 THR 5 HG23 0.13 0.10 -0.26 -0.04 1.22 1.15 2bjcA15 LEU 6 H 0.14 0.26 0.13 -0.55 8.37 8.36 2bjcA15 LEU 6 HA -0.53 0.14 0.39 -0.75 4.35 3.60 2bjcA15 LEU 6 HB2 -0.23 -0.02 -0.05 -0.04 1.64 1.29 2bjcA15 LEU 6 HB3 -0.26 0.07 0.00 -0.04 1.64 1.41 2bjcA15 LEU 6 HG 0.10 -0.03 0.12 -0.04 1.64 1.79 2bjcA15 LEU 6 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.77 2bjcA15 LEU 6 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 2bjcA15 TYR 7 H 0.18 0.09 -0.24 -0.55 8.29 7.77 2bjcA15 TYR 7 HA -0.02 0.07 0.32 -0.75 4.56 4.17 2bjcA15 TYR 7 HB2 0.00 -0.01 0.03 -0.04 3.06 3.05 2bjcA15 TYR 7 HB3 0.00 0.12 -0.05 -0.04 2.98 3.01 2bjcA15 TYR 7 HD2 0.01 -0.01 0.03 -0.04 7.15 7.13 2bjcA15 TYR 7 HE2 0.01 0.04 0.01 -0.04 6.85 6.86 2bjcA15 ASP 8 H 0.10 0.07 -0.39 -0.55 8.40 7.64 2bjcA15 ASP 8 HA 0.07 0.16 0.37 -0.75 4.63 4.48 2bjcA15 ASP 8 HB2 0.02 0.06 0.19 -0.04 2.71 2.94 2bjcA15 ASP 8 HB3 -0.00 0.10 -0.00 -0.04 2.70 2.76 2bjcA15 VAL 9 H -0.10 0.41 -0.05 -0.55 8.24 7.95 2bjcA15 VAL 9 HA -0.05 0.12 0.41 -0.75 4.13 3.86 2bjcA15 VAL 9 HB -0.13 -0.02 -0.21 -0.04 2.12 1.72 2bjcA15 VAL 9 HG13 -0.32 0.03 -0.03 -0.04 0.97 0.61 2bjcA15 VAL 9 HG23 -0.19 0.01 -0.13 -0.04 0.95 0.60 2bjcA15 ALA 10 H -0.06 0.31 -0.61 -0.55 8.40 7.49 2bjcA15 ALA 10 HA -0.04 -0.04 0.30 -0.75 4.34 3.81 2bjcA15 ALA 10 HB3 -0.08 -0.01 -0.29 -0.04 1.41 0.99 2bjcA15 GLU 11 H 0.05 0.25 -0.39 -0.55 8.60 7.96 2bjcA15 GLU 11 HA 0.05 0.16 0.37 -0.75 4.29 4.11 2bjcA15 GLU 11 HB2 0.09 0.10 0.33 -0.04 2.09 2.56 2bjcA15 GLU 11 HB3 0.10 -0.02 -0.01 -0.04 1.99 2.02 2bjcA15 GLU 11 HG2 0.06 0.02 0.07 -0.04 2.34 2.44 2bjcA15 GLU 11 HG3 0.09 -0.01 0.04 -0.04 2.34 2.42 2bjcA15 TYR 12 H 0.19 0.47 -0.18 -0.55 8.29 8.21 2bjcA15 TYR 12 HA -0.00 0.05 0.41 -0.75 4.56 4.26 2bjcA15 TYR 12 HB2 -0.01 0.13 0.21 -0.04 3.06 3.34 2bjcA15 TYR 12 HB3 -0.02 0.03 0.11 -0.04 2.98 3.06 2bjcA15 TYR 12 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 2bjcA15 TYR 12 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2bjcA15 ALA 13 H 0.14 0.59 -0.14 -0.55 8.40 8.43 2bjcA15 ALA 13 HA 0.04 0.07 0.41 -0.75 4.34 4.10 2bjcA15 ALA 13 HB3 0.02 -0.04 0.01 -0.04 1.41 1.37 2bjcA15 GLY 14 H 0.03 0.19 -1.00 -0.55 8.43 7.10 2bjcA15 GLY 14 HA2 -0.01 0.03 0.76 -0.51 4.01 4.28 2bjcA15 GLY 14 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 2bjcA15 VAL 15 H -0.00 0.16 -0.43 -0.55 8.24 7.42 2bjcA15 VAL 15 HA -0.01 0.01 0.33 -0.75 4.13 3.71 2bjcA15 VAL 15 HB -0.02 -0.27 0.19 -0.04 2.12 1.98 2bjcA15 VAL 15 HG13 -0.01 0.05 0.01 -0.04 0.97 0.98 2bjcA15 VAL 15 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.80 2bjcA15 SER 16 H -0.03 0.00 0.15 -0.55 8.46 8.03 2bjcA15 SER 16 HA -0.04 0.40 0.87 -0.75 4.49 4.96 2bjcA15 SER 16 HB2 -0.04 -0.03 0.19 -0.04 3.95 4.02 2bjcA15 SER 16 HB3 -0.02 0.19 0.00 -0.04 3.93 4.06 2bjcA15 VAL 17 H -0.15 0.28 0.15 -0.55 8.24 7.97 2bjcA15 VAL 17 HA -0.20 0.12 0.44 -0.75 4.13 3.74 2bjcA15 VAL 17 HB -0.32 0.02 0.04 -0.04 2.12 1.82 2bjcA15 VAL 17 HG13 -0.96 0.02 -0.15 -0.04 0.97 -0.16 2bjcA15 VAL 17 HG23 -0.23 0.04 -0.04 -0.04 0.95 0.68 2bjcA15 ALA 18 H -0.08 0.03 -0.22 -0.55 8.40 7.58 2bjcA15 ALA 18 HA -0.05 0.17 0.39 -0.75 4.34 4.10 2bjcA15 ALA 18 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 2bjcA15 THR 19 H -0.05 0.08 -0.44 -0.55 8.28 7.32 2bjcA15 THR 19 HA -0.01 0.20 0.63 -0.75 4.39 4.46 2bjcA15 THR 19 HB -0.03 0.09 -0.01 -0.04 4.32 4.33 2bjcA15 THR 19 HG23 -0.01 0.02 0.03 -0.04 1.22 1.22 2bjcA15 VAL 20 H -0.07 0.38 -0.01 -0.55 8.24 7.99 2bjcA15 VAL 20 HA -0.06 0.06 0.35 -0.75 4.13 3.73 2bjcA15 VAL 20 HB -0.15 -0.02 0.11 -0.04 2.12 2.03 2bjcA15 VAL 20 HG13 -0.25 -0.00 -0.15 -0.04 0.97 0.53 2bjcA15 VAL 20 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.76 2bjcA15 SER 21 H -0.07 0.54 -0.18 -0.55 8.46 8.20 2bjcA15 SER 21 HA -0.01 0.02 0.28 -0.75 4.49 4.02 2bjcA15 SER 21 HB2 -0.04 0.13 0.03 -0.04 3.95 4.03 2bjcA15 SER 21 HB3 -0.02 0.06 -0.06 -0.04 3.93 3.87 2bjcA15 ARG 22 H -0.02 0.18 -0.84 -0.55 8.46 7.23 2bjcA15 ARG 22 HA -0.01 0.18 0.26 -0.75 4.34 4.01 2bjcA15 ARG 22 HB2 0.00 0.08 0.07 -0.04 1.90 2.01 2bjcA15 ARG 22 HB3 0.01 -0.28 -0.07 -0.04 1.80 1.42 2bjcA15 ARG 22 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.67 2bjcA15 ARG 22 HG3 0.02 -0.03 0.04 -0.04 1.67 1.65 2bjcA15 ARG 22 HD2 0.00 -0.15 -0.04 -0.04 3.22 2.99 2bjcA15 ARG 22 HD3 -0.01 -0.02 -0.13 -0.04 3.22 3.03 2bjcA15 VAL 23 H -0.01 0.34 -0.09 -0.55 8.24 7.94 2bjcA15 VAL 23 HA 0.01 -0.10 0.35 -0.75 4.13 3.63 2bjcA15 VAL 23 HB -0.01 0.07 0.08 -0.04 2.12 2.22 2bjcA15 VAL 23 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 2bjcA15 VAL 23 HG23 -0.00 0.03 -0.00 -0.04 0.95 0.94 2bjcA15 VAL 24 H 0.00 0.72 -0.17 -0.55 8.24 8.25 2bjcA15 VAL 24 HA 0.08 0.03 0.38 -0.75 4.13 3.88 2bjcA15 VAL 24 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 2bjcA15 VAL 24 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 2bjcA15 VAL 24 HG23 0.17 -0.03 -0.10 -0.04 0.95 0.96 2bjcA15 ASN 25 H 0.01 0.34 -0.61 -0.55 8.53 7.72 2bjcA15 ASN 25 HA 0.01 0.08 0.65 -0.75 4.76 4.76 2bjcA15 ASN 25 HB2 -0.00 0.10 0.12 -0.04 2.88 3.06 2bjcA15 ASN 25 HB3 -0.00 -0.00 0.16 -0.04 2.79 2.91 2bjcA15 ASN 25 HD21 0.01 -0.13 -0.07 -0.04 7.03 6.80 2bjcA15 ASN 25 HD21 0.01 -0.13 -0.07 -0.04 7.03 6.80 2bjcA15 ASN 25 HD22 0.01 0.00 0.07 -0.04 7.74 7.77 2bjcA15 GLN 26 H 0.02 0.34 -0.77 -0.55 8.47 7.51 2bjcA15 GLN 26 HA 0.01 -0.02 0.32 -0.75 4.36 3.91 2bjcA15 GLN 26 HB2 0.01 0.08 0.31 -0.04 2.15 2.50 2bjcA15 GLN 26 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 2bjcA15 GLN 26 HG2 0.01 0.12 -0.74 -0.04 2.40 1.74 2bjcA15 GLN 26 HG3 0.01 -0.07 -0.08 -0.04 2.39 2.21 2bjcA15 GLN 26 HE21 0.02 0.02 0.06 -0.04 6.97 7.02 2bjcA15 GLN 26 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.56 2bjcA15 ALA 27 H 0.01 -0.01 -0.02 -0.55 8.40 7.83 2bjcA15 ALA 27 HA 0.01 -0.24 -0.21 -0.75 4.34 3.15 2bjcA15 ALA 27 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.32 2bjcA15 SER 28 H 0.03 -0.14 -0.02 -0.55 8.46 7.78 2bjcA15 SER 28 HA -0.02 0.20 0.48 -0.75 4.49 4.40 2bjcA15 SER 28 HB2 -0.08 -0.05 -0.03 -0.04 3.95 3.75 2bjcA15 SER 28 HB3 -0.08 0.10 0.08 -0.04 3.93 3.99 2bjcA15 HIS 29 H 0.08 0.10 0.01 -0.55 8.41 8.05 2bjcA15 HIS 29 HA -0.00 0.21 0.69 -0.75 4.63 4.77 2bjcA15 HIS 29 HB2 -0.01 -0.00 0.03 -0.04 3.26 3.24 2bjcA15 HIS 29 HB3 -0.01 -0.02 0.21 -0.04 3.20 3.34 2bjcA15 HIS 29 HD2 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2bjcA15 HIS 29 HE1 -0.00 0.00 0.01 -0.04 7.75 7.72 2bjcA15 VAL 30 H 0.07 0.25 -0.03 -0.55 8.24 7.97 2bjcA15 VAL 30 HA 0.02 0.16 0.93 -0.75 4.13 4.49 2bjcA15 VAL 30 HB 0.02 -0.13 0.02 -0.04 2.12 1.99 2bjcA15 VAL 30 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 2bjcA15 VAL 30 HG23 0.01 0.03 -0.02 -0.04 0.95 0.92 2bjcA15 SER 31 H 0.00 0.15 0.12 -0.55 8.46 8.18 2bjcA15 SER 31 HA -0.00 0.16 0.50 -0.75 4.49 4.40 2bjcA15 SER 31 HB2 -0.00 -0.19 0.03 -0.04 3.95 3.74 2bjcA15 SER 31 HB3 -0.01 0.10 0.14 -0.04 3.93 4.13 2bjcA15 ALA 32 H 0.00 0.21 0.18 -0.55 8.40 8.24 2bjcA15 ALA 32 HA 0.01 0.15 0.36 -0.75 4.34 4.10 2bjcA15 ALA 32 HB3 0.00 0.04 0.12 -0.04 1.41 1.52 2bjcA15 LYS 33 H 0.00 0.10 -0.11 -0.55 8.42 7.86 2bjcA15 LYS 33 HA 0.00 0.13 0.40 -0.75 4.32 4.10 2bjcA15 LYS 33 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 2bjcA15 LYS 33 HB3 -0.00 0.06 -0.05 -0.04 1.79 1.76 2bjcA15 LYS 33 HG2 0.00 0.01 0.04 -0.04 1.46 1.48 2bjcA15 LYS 33 HG3 -0.00 0.04 0.02 -0.04 1.46 1.49 2bjcA15 LYS 33 HD2 -0.00 0.06 0.01 -0.04 1.69 1.71 2bjcA15 LYS 33 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 2bjcA15 LYS 33 HE2 0.00 0.06 0.01 -0.04 2.99 3.02 2bjcA15 LYS 33 HE3 0.00 -0.12 0.18 -0.04 2.99 3.02 2bjcA15 THR 34 H 0.00 0.05 -0.32 -0.55 8.28 7.47 2bjcA15 THR 34 HA 0.00 0.10 0.44 -0.75 4.39 4.18 2bjcA15 THR 34 HB 0.00 0.09 0.07 -0.04 4.32 4.44 2bjcA15 THR 34 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.12 2bjcA15 ARG 35 H 0.00 0.67 -0.19 -0.55 8.46 8.39 2bjcA15 ARG 35 HA 0.01 -0.03 0.37 -0.75 4.34 3.93 2bjcA15 ARG 35 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 2bjcA15 ARG 35 HB3 0.01 0.23 0.15 -0.04 1.80 2.14 2bjcA15 ARG 35 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 2bjcA15 ARG 35 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 2bjcA15 ARG 35 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2bjcA15 ARG 35 HD3 0.01 -0.01 -0.43 -0.04 3.22 2.75 2bjcA15 GLU 36 H 0.01 0.39 -0.35 -0.55 8.60 8.11 2bjcA15 GLU 36 HA 0.01 0.07 0.54 -0.75 4.29 4.16 2bjcA15 GLU 36 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 2bjcA15 GLU 36 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2bjcA15 GLU 36 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 2bjcA15 GLU 36 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2bjcA15 LYS 37 H 0.01 0.45 -0.08 -0.55 8.42 8.25 2bjcA15 LYS 37 HA 0.02 0.04 0.39 -0.75 4.32 4.01 2bjcA15 LYS 37 HB2 0.00 0.04 0.14 -0.04 1.87 2.01 2bjcA15 LYS 37 HB3 0.00 0.13 0.32 -0.04 1.79 2.20 2bjcA15 LYS 37 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.29 2bjcA15 LYS 37 HG3 0.00 0.03 0.10 -0.04 1.46 1.55 2bjcA15 LYS 37 HD2 -0.00 -0.10 0.02 -0.04 1.69 1.57 2bjcA15 LYS 37 HD3 0.00 0.32 0.09 -0.04 1.68 2.05 2bjcA15 LYS 37 HE2 -0.00 -0.11 0.00 -0.04 2.99 2.84 2bjcA15 LYS 37 HE3 -0.01 -0.09 0.04 -0.04 2.99 2.89 2bjcA15 VAL 38 H 0.01 0.56 -0.19 -0.55 8.24 8.06 2bjcA15 VAL 38 HA 0.01 0.13 0.56 -0.75 4.13 4.07 2bjcA15 VAL 38 HB -0.05 -0.06 -0.00 -0.04 2.12 1.96 2bjcA15 VAL 38 HG13 -0.02 0.11 -0.04 -0.04 0.97 0.98 2bjcA15 VAL 38 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.74 2bjcA15 GLU 39 H 0.01 0.34 -0.22 -0.55 8.60 8.19 2bjcA15 GLU 39 HA 0.02 0.03 0.46 -0.75 4.29 4.05 2bjcA15 GLU 39 HB2 0.02 0.08 0.23 -0.04 2.09 2.38 2bjcA15 GLU 39 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 2bjcA15 GLU 39 HG2 0.02 -0.11 0.03 -0.04 2.34 2.24 2bjcA15 GLU 39 HG3 0.02 0.24 0.11 -0.04 2.34 2.67 2bjcA15 ALA 40 H 0.03 0.66 -0.14 -0.55 8.40 8.40 2bjcA15 ALA 40 HA 0.04 0.05 0.42 -0.75 4.34 4.09 2bjcA15 ALA 40 HB3 0.05 0.04 0.07 -0.04 1.41 1.54 2bjcA15 ALA 41 H 0.07 0.28 -0.40 -0.55 8.40 7.81 2bjcA15 ALA 41 HA 0.19 0.05 0.45 -0.75 4.34 4.28 2bjcA15 ALA 41 HB3 0.10 0.02 0.21 -0.04 1.41 1.70 2bjcA15 MET 42 H -0.01 0.79 -0.03 -0.55 8.47 8.67 2bjcA15 MET 42 HA -0.00 -0.12 0.26 -0.75 4.52 3.91 2bjcA15 MET 42 HB2 0.05 0.19 0.17 -0.04 2.15 2.52 2bjcA15 MET 42 HB3 0.16 0.00 0.03 -0.04 2.03 2.18 2bjcA15 MET 42 HG2 -0.14 -0.14 -0.02 -0.04 2.63 2.29 2bjcA15 MET 42 HG3 -0.06 0.27 0.01 -0.04 2.56 2.75 2bjcA15 MET 42 HE3 -0.06 -0.04 -0.16 -0.04 2.10 1.80 2bjcA15 ALA 43 H 0.00 0.35 -0.66 -0.55 8.40 7.54 2bjcA15 ALA 43 HA 0.01 0.04 0.45 -0.75 4.34 4.08 2bjcA15 ALA 43 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2bjcA15 GLU 44 H -0.06 0.40 -0.05 -0.55 8.60 8.34 2bjcA15 GLU 44 HA -0.01 0.05 0.36 -0.75 4.29 3.93 2bjcA15 GLU 44 HB2 -0.44 -0.04 0.19 -0.04 2.09 1.76 2bjcA15 GLU 44 HB3 0.02 -0.03 0.05 -0.04 1.99 1.98 2bjcA15 GLU 44 HG2 0.05 -0.03 0.11 -0.04 2.34 2.42 2bjcA15 GLU 44 HG3 0.19 0.06 0.13 -0.04 2.34 2.69 2bjcA15 LEU 45 H -0.29 0.30 -0.01 -0.55 8.37 7.82 2bjcA15 LEU 45 HA -0.09 0.11 0.47 -0.75 4.35 4.08 2bjcA15 LEU 45 HB2 -0.06 -0.02 -0.09 -0.04 1.64 1.42 2bjcA15 LEU 45 HB3 -0.17 -0.01 0.02 -0.04 1.64 1.44 2bjcA15 LEU 45 HG -0.11 -0.18 -0.15 -0.04 1.64 1.17 2bjcA15 LEU 45 HD13 -0.60 -0.03 -0.10 -0.04 0.93 0.16 2bjcA15 LEU 45 HD23 -0.07 -0.05 -0.18 -0.04 0.89 0.54 2bjcA15 ASN 46 H -0.04 0.10 -0.63 -0.55 8.53 7.41 2bjcA15 ASN 46 HA 0.01 0.13 0.33 -0.75 4.76 4.47 2bjcA15 ASN 46 HB2 -0.01 0.07 -0.17 -0.04 2.88 2.72 2bjcA15 ASN 46 HB3 -0.01 0.15 0.47 -0.04 2.79 3.36 2bjcA15 ASN 46 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 2bjcA15 ASN 46 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 2bjcA15 ASN 46 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 2bjcA15 TYR 47 H 0.10 0.80 0.22 -0.55 8.29 8.87 2bjcA15 TYR 47 HA -0.03 -0.04 0.35 -0.75 4.56 4.09 2bjcA15 TYR 47 HB2 -0.04 -0.08 0.02 -0.04 3.06 2.91 2bjcA15 TYR 47 HB3 -0.03 0.04 0.13 -0.04 2.98 3.08 2bjcA15 TYR 47 HD2 -0.01 0.03 -0.29 -0.04 7.15 6.84 2bjcA15 TYR 47 HE2 0.00 -0.05 -0.16 -0.04 6.85 6.60 2bjcA15 ILE 48 H -0.26 0.20 0.04 -0.55 8.25 7.68 2bjcA15 ILE 48 HA -0.39 0.17 0.75 -0.75 4.18 3.95 2bjcA15 ILE 48 HB -0.13 -0.04 0.18 -0.04 1.89 1.86 2bjcA15 ILE 48 HG12 -0.10 -0.03 -1.00 -0.04 1.49 0.32 2bjcA15 ILE 48 HG13 -0.07 0.02 -0.07 -0.04 1.21 1.05 2bjcA15 ILE 48 HG23 -0.11 0.03 -0.01 -0.04 0.93 0.79 2bjcA15 ILE 48 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.71 2bjcA15 PRO 49 HA -0.16 0.01 0.40 -0.51 4.44 4.17 2bjcA15 PRO 49 HB2 -0.03 0.02 -0.09 -0.04 2.28 2.14 2bjcA15 PRO 49 HB3 0.04 -0.03 0.03 -0.04 2.02 2.01 2bjcA15 PRO 49 HG2 -0.12 0.04 -0.07 -0.04 2.03 1.84 2bjcA15 PRO 49 HG3 -0.08 0.09 -0.02 -0.04 2.03 1.98 2bjcA15 PRO 49 HD2 -0.32 0.16 0.14 -0.04 3.68 3.61 2bjcA15 PRO 49 HD3 -0.96 0.13 -0.08 -0.04 3.65 2.70 2bjcA15 ASN 50 H -0.00 0.11 0.15 -0.55 8.53 8.24 2bjcA15 ASN 50 HA -0.03 0.28 0.98 -0.75 4.76 5.23 2bjcA15 ASN 50 HB2 0.01 0.00 0.20 -0.04 2.88 3.06 2bjcA15 ASN 50 HB3 0.00 -0.23 0.08 -0.04 2.79 2.60 2bjcA15 ASN 50 HD21 0.00 0.11 0.02 -0.04 7.03 7.12 2bjcA15 ASN 50 HD21 0.00 0.11 0.02 -0.04 7.03 7.12 2bjcA15 ASN 50 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2bjcA15 ARG 51 H -0.02 0.30 0.15 -0.55 8.46 8.33 2bjcA15 ARG 51 HA -0.01 0.12 0.27 -0.75 4.34 3.97 2bjcA15 ARG 51 HB2 -0.02 0.04 0.16 -0.04 1.90 2.04 2bjcA15 ARG 51 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.77 2bjcA15 ARG 51 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 2bjcA15 ARG 51 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 2bjcA15 ARG 51 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 2bjcA15 ARG 51 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.21 2bjcA15 CYS 52 H -0.00 0.06 -0.32 -0.55 8.50 7.69 2bjcA15 CYS 52 HA 0.00 0.18 0.52 -0.75 4.58 4.52 2bjcA15 CYS 52 HB2 0.00 0.03 0.08 -0.04 2.97 3.03 2bjcA15 CYS 52 HB3 0.01 0.01 0.00 -0.04 2.97 2.95 2bjcA15 ALA 53 H 0.01 0.06 -0.04 -0.55 8.40 7.89 2bjcA15 ALA 53 HA 0.02 0.07 0.45 -0.75 4.34 4.13 2bjcA15 ALA 53 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2bjcA15 GLN 54 H 0.01 0.38 -0.42 -0.55 8.47 7.89 2bjcA15 GLN 54 HA 0.02 0.05 0.39 -0.75 4.36 4.06 2bjcA15 GLN 54 HB2 0.00 0.11 0.03 -0.04 2.15 2.25 2bjcA15 GLN 54 HB3 0.01 0.05 -0.06 -0.04 2.02 1.98 2bjcA15 GLN 54 HG2 0.03 -0.07 -0.07 -0.04 2.40 2.25 2bjcA15 GLN 54 HG3 0.01 0.23 -0.08 -0.04 2.39 2.51 2bjcA15 GLN 54 HE21 0.02 0.11 -0.11 -0.04 6.97 6.96 2bjcA15 GLN 54 HE22 0.03 -0.02 -0.10 -0.04 7.69 7.56 2bjcA15 GLN 55 H 0.00 0.33 -0.13 -0.55 8.47 8.13 2bjcA15 GLN 55 HA 0.00 0.07 0.40 -0.75 4.36 4.08 2bjcA15 GLN 55 HB2 0.00 -0.04 0.28 -0.04 2.15 2.35 2bjcA15 GLN 55 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 2bjcA15 GLN 55 HG2 -0.00 0.11 0.06 -0.04 2.40 2.53 2bjcA15 GLN 55 HG3 -0.00 -0.04 0.02 -0.04 2.39 2.32 2bjcA15 GLN 55 HE21 -0.00 -0.02 -0.09 -0.04 6.97 6.82 2bjcA15 GLN 55 HE22 -0.00 0.33 0.13 -0.04 7.69 8.11 2bjcA15 LEU 56 H 0.01 0.79 -0.10 -0.55 8.37 8.53 2bjcA15 LEU 56 HA 0.01 0.07 0.46 -0.75 4.35 4.12 2bjcA15 LEU 56 HB2 0.01 0.06 0.09 -0.04 1.64 1.76 2bjcA15 LEU 56 HB3 0.01 -0.03 0.14 -0.04 1.64 1.72 2bjcA15 LEU 56 HG 0.01 0.00 -0.12 -0.04 1.64 1.49 2bjcA15 LEU 56 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2bjcA15 LEU 56 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 2bjcA15 ALA 57 H 0.01 0.48 -0.03 -0.55 8.40 8.32 2bjcA15 ALA 57 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 2bjcA15 ALA 57 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2bjcA15 GLY 58 H 0.00 0.38 -0.66 -0.55 8.43 7.60 2bjcA15 GLY 58 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 2bjcA15 GLY 58 HA3 -0.00 0.04 0.58 -0.51 4.01 4.11 2bjcA15 LYS 59 H 0.00 0.52 -0.52 -0.55 8.42 7.86 2bjcA15 LYS 59 HA -0.00 0.16 0.71 -0.75 4.32 4.43 2bjcA15 LYS 59 HB2 0.00 0.21 0.15 -0.04 1.87 2.19 2bjcA15 LYS 59 HB3 0.00 -0.01 0.20 -0.04 1.79 1.94 2bjcA15 LYS 59 HG2 0.00 -0.08 0.10 -0.04 1.46 1.43 2bjcA15 LYS 59 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2bjcA15 LYS 59 HD2 0.00 -0.05 0.03 -0.04 1.69 1.63 2bjcA15 LYS 59 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2bjcA15 LYS 59 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 2bjcA15 LYS 59 HE3 0.00 0.08 0.07 -0.04 2.99 3.10 2bjcA15 GLN 60 H -0.00 0.20 -0.54 -0.55 8.47 7.57 2bjcA15 GLN 60 HA 0.00 0.00 0.49 -0.75 4.36 4.10 2bjcA15 GLN 60 HB2 -0.00 0.02 -0.11 -0.04 2.15 2.02 2bjcA15 GLN 60 HB3 -0.00 -0.08 0.07 -0.04 2.02 1.98 2bjcA15 GLN 60 HG2 -0.00 -0.07 0.04 -0.04 2.40 2.32 2bjcA15 GLN 60 HG3 -0.00 0.13 -0.00 -0.04 2.39 2.47 2bjcA15 GLN 60 HE21 -0.01 -0.03 0.07 -0.04 6.97 6.96 2bjcA15 GLN 60 HE22 -0.00 0.54 0.36 -0.04 7.69 8.54 2bjcA15 SER 61 H -0.00 0.07 0.14 -0.55 8.46 8.12 2bjcA15 SER 61 HA -0.00 -0.02 0.33 -0.75 4.49 4.05 2bjcA15 SER 61 HB2 -0.00 0.15 -0.10 -0.04 3.95 3.96 2bjcA15 SER 61 HB3 -0.00 0.00 0.16 -0.04 3.93 4.05 2bjcA15 LEU 62 H -0.00 0.03 -0.19 -0.55 8.37 7.67 2bjcA15 LEU 62 HA -0.00 0.18 0.55 -0.75 4.35 4.32 2bjcA15 LEU 62 HB2 -0.00 0.18 -0.52 -0.04 1.64 1.25 2bjcA15 LEU 62 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 2bjcA15 LEU 62 HG -0.00 -0.08 0.03 -0.04 1.64 1.55 2bjcA15 LEU 62 HD13 -0.00 0.03 0.03 -0.04 0.93 0.94 2bjcA15 LEU 62 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83