============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 -7.865 -5.740 3.494 -99.200 -91.000 TYR 24 0.840 -12.033 -7.350 4.181 -99.200 -91.000 TRP 73 1.040 11.285 -0.176 8.209 -99.200 -91.000 TRP6 73 1.020 13.392 0.951 7.966 -99.200 -91.000 HIS 75 0.900 11.967 -12.407 9.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtoA18 ASN 1 HA 0.04 0.34 0.49 -0.75 4.76 4.87 2jtoA18 ASN 1 HB2 0.05 -0.18 -0.02 -0.04 2.88 2.69 2jtoA18 ASN 1 HB3 0.03 -0.03 0.10 -0.04 2.79 2.85 2jtoA18 ASN 1 HD21 0.04 -0.05 -0.18 -0.04 7.03 6.80 2jtoA18 ASN 1 HD22 0.03 0.04 -0.02 -0.04 7.74 7.74 2jtoA18 GLU 2 H 0.09 0.34 0.03 -0.55 8.60 8.51 2jtoA18 GLU 2 HA 0.11 0.20 0.71 -0.75 4.29 4.56 2jtoA18 GLU 2 HB2 0.23 -0.05 0.01 -0.04 2.09 2.24 2jtoA18 GLU 2 HB3 0.16 -0.03 0.04 -0.04 1.99 2.12 2jtoA18 GLU 2 HG2 0.06 0.17 0.10 -0.04 2.34 2.63 2jtoA18 GLU 2 HG3 0.03 -0.03 0.06 -0.04 2.34 2.37 2jtoA18 CYS 3 H 0.13 0.10 -0.15 -0.55 8.50 8.04 2jtoA18 CYS 3 HA 0.14 0.06 0.26 -0.75 4.58 4.29 2jtoA18 CYS 3 HB2 0.06 0.17 -0.07 -0.04 2.97 3.09 2jtoA18 CYS 3 HB3 0.05 0.03 -0.17 -0.04 2.97 2.84 2jtoA18 VAL 4 H 0.07 0.19 -0.12 -0.55 8.24 7.83 2jtoA18 VAL 4 HA 0.04 0.10 0.37 -0.75 4.13 3.88 2jtoA18 VAL 4 HB 0.04 0.00 0.09 -0.04 2.12 2.21 2jtoA18 VAL 4 HG13 0.03 0.01 -0.15 -0.04 0.97 0.83 2jtoA18 VAL 4 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 2jtoA18 SER 5 H 0.09 0.07 -0.62 -0.55 8.46 7.45 2jtoA18 SER 5 HA 0.04 0.04 0.34 -0.75 4.49 4.15 2jtoA18 SER 5 HB2 0.06 0.07 0.14 -0.04 3.95 4.19 2jtoA18 SER 5 HB3 0.11 0.13 0.11 -0.04 3.93 4.23 2jtoA18 LYS 6 H 0.12 0.35 -0.26 -0.55 8.42 8.07 2jtoA18 LYS 6 HA -0.00 0.14 0.80 -0.75 4.32 4.51 2jtoA18 LYS 6 HB2 0.31 0.06 0.12 -0.04 1.87 2.32 2jtoA18 LYS 6 HB3 -0.14 -0.07 0.04 -0.04 1.79 1.58 2jtoA18 LYS 6 HG2 0.21 0.03 -0.14 -0.04 1.46 1.52 2jtoA18 LYS 6 HG3 0.58 -0.07 -0.03 -0.04 1.46 1.90 2jtoA18 LYS 6 HD2 0.27 -0.04 -0.01 -0.04 1.69 1.87 2jtoA18 LYS 6 HD3 0.18 -0.04 0.03 -0.04 1.68 1.81 2jtoA18 LYS 6 HE2 0.06 -0.04 0.03 -0.04 2.99 3.01 2jtoA18 LYS 6 HE3 0.03 0.09 0.11 -0.04 2.99 3.19 2jtoA18 GLY 7 H -0.04 0.20 -0.19 -0.55 8.43 7.85 2jtoA18 GLY 7 HA2 -0.08 0.06 0.32 -0.51 4.01 3.80 2jtoA18 GLY 7 HA3 -0.17 0.10 0.62 -0.51 4.01 4.05 2jtoA18 PHE 8 H -0.02 0.42 -0.02 -0.55 8.34 8.17 2jtoA18 PHE 8 HA -0.09 0.06 0.69 -0.75 4.62 4.53 2jtoA18 PHE 8 HB2 -0.16 -0.12 -0.04 -0.04 3.15 2.78 2jtoA18 PHE 8 HB3 -0.15 0.02 -0.03 -0.04 3.06 2.86 2jtoA18 PHE 8 HD2 -0.26 -0.00 0.10 -0.04 7.28 7.08 2jtoA18 PHE 8 HE2 -0.23 -0.03 -0.02 -0.04 7.38 7.06 2jtoA18 PHE 8 HZ -0.10 0.03 -0.04 -0.04 7.32 7.17 2jtoA18 GLY 9 H 0.16 0.30 0.22 -0.55 8.43 8.57 2jtoA18 GLY 9 HA2 0.04 0.15 0.77 -0.51 4.01 4.46 2jtoA18 GLY 9 HA3 0.04 0.05 0.28 -0.51 4.01 3.88 2jtoA18 CYS 10 H 0.03 0.21 0.17 -0.55 8.50 8.35 2jtoA18 CYS 10 HA 0.01 0.06 0.87 -0.75 4.58 4.76 2jtoA18 CYS 10 HB2 0.01 0.05 0.17 -0.04 2.97 3.16 2jtoA18 CYS 10 HB3 0.01 -0.09 0.08 -0.04 2.97 2.93 2jtoA18 LEU 11 H -0.00 0.54 0.31 -0.55 8.37 8.68 2jtoA18 LEU 11 HA 0.00 0.18 0.70 -0.75 4.35 4.48 2jtoA18 LEU 11 HB2 0.00 -0.05 -0.14 -0.04 1.64 1.41 2jtoA18 LEU 11 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 2jtoA18 LEU 11 HG 0.01 -0.02 -0.62 -0.04 1.64 0.96 2jtoA18 LEU 11 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.74 2jtoA18 LEU 11 HD23 0.01 0.03 0.06 -0.04 0.89 0.95 2jtoA18 PRO 12 HA 0.00 0.07 0.70 -0.51 4.44 4.70 2jtoA18 PRO 12 HB2 0.00 -0.05 0.06 -0.04 2.28 2.25 2jtoA18 PRO 12 HB3 0.00 0.11 0.13 -0.04 2.02 2.22 2jtoA18 PRO 12 HG2 0.00 -0.11 0.16 -0.04 2.03 2.03 2jtoA18 PRO 12 HG3 0.00 0.15 0.10 -0.04 2.03 2.23 2jtoA18 PRO 12 HD2 0.00 0.15 0.24 -0.04 3.68 4.03 2jtoA18 PRO 12 HD3 0.00 0.20 0.16 -0.04 3.65 3.96 2jtoA18 GLN 13 H -0.00 0.18 0.12 -0.55 8.47 8.22 2jtoA18 GLN 13 HA -0.00 0.17 0.31 -0.75 4.36 4.09 2jtoA18 GLN 13 HB2 -0.00 -0.04 -0.01 -0.04 2.15 2.06 2jtoA18 GLN 13 HB3 -0.00 0.08 -0.00 -0.04 2.02 2.05 2jtoA18 GLN 13 HG2 -0.00 0.04 0.00 -0.04 2.40 2.39 2jtoA18 GLN 13 HG3 -0.00 -0.08 -0.03 -0.04 2.39 2.24 2jtoA18 GLN 13 HE21 -0.00 0.09 -0.03 -0.04 6.97 6.99 2jtoA18 GLN 13 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 2jtoA18 SER 14 H -0.00 -0.07 -0.54 -0.55 8.46 7.30 2jtoA18 SER 14 HA -0.00 0.13 0.57 -0.75 4.49 4.44 2jtoA18 SER 14 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.91 2jtoA18 SER 14 HB3 0.00 -0.04 -0.01 -0.04 3.93 3.85 2jtoA18 ASP 15 H -0.00 0.12 -0.10 -0.55 8.40 7.87 2jtoA18 ASP 15 HA 0.00 0.09 0.49 -0.75 4.63 4.46 2jtoA18 ASP 15 HB2 0.00 -0.06 0.10 -0.04 2.71 2.70 2jtoA18 ASP 15 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 2jtoA18 CYS 16 H -0.00 0.52 -0.11 -0.55 8.50 8.36 2jtoA18 CYS 16 HA -0.00 0.11 0.41 -0.75 4.58 4.35 2jtoA18 CYS 16 HB2 -0.00 -0.08 -0.22 -0.04 2.97 2.63 2jtoA18 CYS 16 HB3 -0.01 -0.04 -0.17 -0.04 2.97 2.71 2jtoA18 PRO 17 HA -0.00 0.16 0.29 -0.51 4.44 4.38 2jtoA18 PRO 17 HB2 -0.00 -0.14 0.02 -0.04 2.28 2.12 2jtoA18 PRO 17 HB3 0.00 0.14 0.11 -0.04 2.02 2.23 2jtoA18 PRO 17 HG2 0.00 -0.18 0.09 -0.04 2.03 1.89 2jtoA18 PRO 17 HG3 0.00 0.13 0.08 -0.04 2.03 2.21 2jtoA18 PRO 17 HD2 -0.00 -0.02 0.18 -0.04 3.68 3.80 2jtoA18 PRO 17 HD3 0.00 0.39 0.28 -0.04 3.65 4.28 2jtoA18 GLN 18 H -0.00 0.20 0.19 -0.55 8.47 8.31 2jtoA18 GLN 18 HA -0.00 0.10 0.37 -0.75 4.36 4.08 2jtoA18 GLN 18 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 2jtoA18 GLN 18 HB3 -0.00 0.04 0.17 -0.04 2.02 2.18 2jtoA18 GLN 18 HG2 -0.00 -0.02 0.08 -0.04 2.40 2.42 2jtoA18 GLN 18 HG3 -0.00 0.02 -0.12 -0.04 2.39 2.25 2jtoA18 GLN 18 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 2jtoA18 GLN 18 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2jtoA18 GLU 19 H -0.00 -0.01 -0.54 -0.55 8.60 7.50 2jtoA18 GLU 19 HA 0.00 0.11 0.45 -0.75 4.29 4.09 2jtoA18 GLU 19 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2jtoA18 GLU 19 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 2jtoA18 GLU 19 HG2 0.01 0.01 -0.06 -0.04 2.34 2.25 2jtoA18 GLU 19 HG3 0.01 0.03 -0.23 -0.04 2.34 2.10 2jtoA18 ALA 20 H -0.00 0.31 -0.11 -0.55 8.40 8.05 2jtoA18 ALA 20 HA -0.01 0.08 0.63 -0.75 4.34 4.29 2jtoA18 ALA 20 HB3 -0.00 -0.05 0.07 -0.04 1.41 1.39 2jtoA18 ARG 21 H -0.01 0.31 -0.27 -0.55 8.46 7.94 2jtoA18 ARG 21 HA -0.03 0.06 0.45 -0.75 4.34 4.07 2jtoA18 ARG 21 HB2 -0.01 0.14 0.12 -0.04 1.90 2.11 2jtoA18 ARG 21 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 2jtoA18 ARG 21 HG2 -0.01 -0.06 -0.12 -0.04 1.67 1.44 2jtoA18 ARG 21 HG3 -0.01 0.11 -0.41 -0.04 1.67 1.32 2jtoA18 ARG 21 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2jtoA18 ARG 21 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.12 2jtoA18 LEU 22 H -0.07 0.53 0.37 -0.55 8.37 8.65 2jtoA18 LEU 22 HA -0.00 0.21 0.63 -0.75 4.35 4.43 2jtoA18 LEU 22 HB2 -0.20 -0.18 -0.05 -0.04 1.64 1.17 2jtoA18 LEU 22 HB3 0.03 -0.08 0.08 -0.04 1.64 1.63 2jtoA18 LEU 22 HG -0.22 0.28 -0.05 -0.04 1.64 1.61 2jtoA18 LEU 22 HD13 -1.18 -0.05 -0.27 -0.04 0.93 -0.61 2jtoA18 LEU 22 HD23 -0.11 0.03 -0.06 -0.04 0.89 0.70 2jtoA18 SER 23 H 0.10 0.20 0.11 -0.55 8.46 8.33 2jtoA18 SER 23 HA 0.02 0.16 0.76 -0.75 4.49 4.67 2jtoA18 SER 23 HB2 -0.03 0.02 0.07 -0.04 3.95 3.98 2jtoA18 SER 23 HB3 -0.02 0.03 0.17 -0.04 3.93 4.06 2jtoA18 TYR 24 H 0.26 0.09 -0.14 -0.55 8.29 7.95 2jtoA18 TYR 24 HA -0.04 0.20 0.38 -0.75 4.56 4.35 2jtoA18 TYR 24 HB2 -0.14 -0.08 -0.07 -0.04 3.06 2.73 2jtoA18 TYR 24 HB3 -0.02 -0.08 -0.18 -0.04 2.98 2.66 2jtoA18 TYR 24 HD2 -0.06 -0.09 -0.10 -0.04 7.15 6.86 2jtoA18 TYR 24 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 2jtoA18 GLY 25 H 0.06 0.02 -0.44 -0.55 8.43 7.53 2jtoA18 GLY 25 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 2jtoA18 GLY 25 HA3 0.03 0.18 0.24 -0.51 4.01 3.95 2jtoA18 GLY 26 H 0.03 0.02 0.03 -0.55 8.43 7.97 2jtoA18 GLY 26 HA2 0.03 0.24 0.39 -0.51 4.01 4.17 2jtoA18 GLY 26 HA3 0.05 -0.20 0.35 -0.51 4.01 3.71 2jtoA18 CYS 27 H 0.02 0.20 0.08 -0.55 8.50 8.26 2jtoA18 CYS 27 HA 0.02 0.19 0.66 -0.75 4.58 4.70 2jtoA18 CYS 27 HB2 0.00 -0.10 -0.47 -0.04 2.97 2.36 2jtoA18 CYS 27 HB3 0.00 0.03 -0.11 -0.04 2.97 2.86 2jtoA18 SER 28 H 0.01 0.16 0.06 -0.55 8.46 8.15 2jtoA18 SER 28 HA 0.01 0.11 0.29 -0.75 4.49 4.15 2jtoA18 SER 28 HB2 0.01 -0.08 0.09 -0.04 3.95 3.92 2jtoA18 SER 28 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 2jtoA18 THR 29 H 0.00 -0.02 -0.14 -0.55 8.28 7.57 2jtoA18 THR 29 HA 0.00 0.23 0.84 -0.75 4.39 4.70 2jtoA18 THR 29 HB 0.00 0.08 0.03 -0.04 4.32 4.39 2jtoA18 THR 29 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 2jtoA18 VAL 30 H -0.00 0.25 0.20 -0.55 8.24 8.14 2jtoA18 VAL 30 HA -0.01 0.16 0.58 -0.75 4.13 4.11 2jtoA18 VAL 30 HB -0.01 0.04 -0.15 -0.04 2.12 1.96 2jtoA18 VAL 30 HG13 -0.01 -0.04 -0.25 -0.04 0.97 0.63 2jtoA18 VAL 30 HG23 -0.01 -0.00 0.09 -0.04 0.95 0.98 2jtoA18 CYS 31 H -0.03 0.28 0.15 -0.55 8.50 8.35 2jtoA18 CYS 31 HA -0.03 0.11 0.81 -0.75 4.58 4.72 2jtoA18 CYS 31 HB2 -0.11 -0.02 0.02 -0.04 2.97 2.82 2jtoA18 CYS 31 HB3 -0.21 0.08 -0.11 -0.04 2.97 2.69 2jtoA18 CYS 32 H -0.02 0.66 0.27 -0.55 8.50 8.86 2jtoA18 CYS 32 HA -0.05 0.24 0.73 -0.75 4.58 4.75 2jtoA18 CYS 32 HB2 -0.00 -0.05 -0.11 -0.04 2.97 2.77 2jtoA18 CYS 32 HB3 0.01 0.01 -0.09 -0.04 2.97 2.86 2jtoA18 ASP 33 H -0.03 0.35 0.13 -0.55 8.40 8.31 2jtoA18 ASP 33 HA 0.25 0.06 0.66 -0.75 4.63 4.85 2jtoA18 ASP 33 HB2 -0.06 0.18 0.13 -0.04 2.71 2.93 2jtoA18 ASP 33 HB3 0.04 -0.00 0.23 -0.04 2.70 2.92 2jtoA18 LEU 34 H 0.22 0.27 0.26 -0.55 8.37 8.58 2jtoA18 LEU 34 HA 0.04 0.08 0.36 -0.75 4.35 4.07 2jtoA18 LEU 34 HB2 -0.02 0.09 0.05 -0.04 1.64 1.72 2jtoA18 LEU 34 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 2jtoA18 LEU 34 HG 0.09 -0.07 0.21 -0.04 1.64 1.83 2jtoA18 LEU 34 HD13 -0.04 0.06 0.01 -0.04 0.93 0.92 2jtoA18 LEU 34 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 2jtoA18 SER 35 H 0.08 0.03 -0.21 -0.55 8.46 7.81 2jtoA18 SER 35 HA 0.00 0.10 0.42 -0.75 4.49 4.26 2jtoA18 SER 35 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 2jtoA18 SER 35 HB3 0.08 -0.04 -0.01 -0.04 3.93 3.92 2jtoA18 LYS 36 H 0.07 -0.01 -0.34 -0.55 8.42 7.58 2jtoA18 LYS 36 HA 0.03 0.12 0.55 -0.75 4.32 4.26 2jtoA18 LYS 36 HB2 0.03 0.02 0.05 -0.04 1.87 1.94 2jtoA18 LYS 36 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 2jtoA18 LYS 36 HG2 0.04 0.03 -0.07 -0.04 1.46 1.42 2jtoA18 LYS 36 HG3 0.07 -0.11 -0.01 -0.04 1.46 1.37 2jtoA18 LYS 36 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 2jtoA18 LYS 36 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 2jtoA18 LYS 36 HE2 0.02 -0.09 0.03 -0.04 2.99 2.91 2jtoA18 LYS 36 HE3 0.02 -0.05 0.01 -0.04 2.99 2.92 2jtoA18 LEU 37 H 0.03 0.38 -0.08 -0.55 8.37 8.16 2jtoA18 LEU 37 HA 0.01 0.02 0.47 -0.75 4.35 4.10 2jtoA18 LEU 37 HB2 0.02 -0.00 0.17 -0.04 1.64 1.78 2jtoA18 LEU 37 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.57 2jtoA18 LEU 37 HG 0.02 0.04 -0.02 -0.04 1.64 1.63 2jtoA18 LEU 37 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.64 2jtoA18 LEU 37 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 2jtoA18 THR 38 H 0.01 0.61 0.04 -0.55 8.28 8.40 2jtoA18 THR 38 HA -0.00 0.18 0.68 -0.75 4.39 4.50 2jtoA18 THR 38 HB -0.01 -0.15 0.11 -0.04 4.32 4.23 2jtoA18 THR 38 HG23 -0.00 0.02 -0.23 -0.04 1.22 0.97 2jtoA18 GLY 39 H -0.01 0.19 0.14 -0.55 8.43 8.21 2jtoA18 GLY 39 HA2 -0.01 0.17 0.40 -0.51 4.01 4.06 2jtoA18 GLY 39 HA3 -0.01 0.06 0.28 -0.51 4.01 3.83 2jtoA18 CYS 40 H -0.02 0.09 -0.09 -0.55 8.50 7.94 2jtoA18 CYS 40 HA -0.03 0.04 0.19 -0.75 4.58 4.02 2jtoA18 CYS 40 HB2 -0.03 0.06 0.12 -0.04 2.97 3.08 2jtoA18 CYS 40 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.90 2jtoA18 LYS 41 H -0.02 0.11 -0.23 -0.55 8.42 7.72 2jtoA18 LYS 41 HA -0.03 0.22 0.49 -0.75 4.32 4.25 2jtoA18 LYS 41 HB2 -0.02 0.02 -0.04 -0.04 1.87 1.79 2jtoA18 LYS 41 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.74 2jtoA18 LYS 41 HG2 -0.01 -0.09 -0.06 -0.04 1.46 1.25 2jtoA18 LYS 41 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2jtoA18 LYS 41 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2jtoA18 LYS 41 HD3 -0.02 0.18 -0.00 -0.04 1.68 1.80 2jtoA18 LYS 41 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2jtoA18 LYS 41 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.78 2jtoA18 GLY 42 H -0.02 0.18 -0.28 -0.55 8.43 7.76 2jtoA18 GLY 42 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 2jtoA18 GLY 42 HA3 -0.02 0.06 0.31 -0.51 4.01 3.86 2jtoA18 LYS 43 H -0.02 0.57 -0.26 -0.55 8.42 8.15 2jtoA18 LYS 43 HA -0.02 0.07 0.53 -0.75 4.32 4.15 2jtoA18 LYS 43 HB2 -0.03 0.04 -0.02 -0.04 1.87 1.82 2jtoA18 LYS 43 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.79 2jtoA18 LYS 43 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 2jtoA18 LYS 43 HG3 -0.02 0.11 -0.03 -0.04 1.46 1.49 2jtoA18 LYS 43 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.52 2jtoA18 LYS 43 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2jtoA18 LYS 43 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.78 2jtoA18 LYS 43 HE3 -0.02 -0.07 -0.06 -0.04 2.99 2.80 2jtoA18 GLY 44 H -0.03 0.43 -0.65 -0.55 8.43 7.63 2jtoA18 GLY 44 HA2 -0.02 0.09 0.33 -0.51 4.01 3.90 2jtoA18 GLY 44 HA3 -0.02 -0.04 0.41 -0.51 4.01 3.85 2jtoA18 GLY 45 H -0.03 0.32 -0.09 -0.55 8.43 8.08 2jtoA18 GLY 45 HA2 -0.07 0.02 0.68 -0.51 4.01 4.13 2jtoA18 GLY 45 HA3 -0.07 -0.03 0.15 -0.51 4.01 3.56 2jtoA18 GLU 46 H -0.12 0.75 0.32 -0.55 8.60 9.00 2jtoA18 GLU 46 HA 0.02 0.12 0.81 -0.75 4.29 4.48 2jtoA18 GLU 46 HB2 0.15 0.03 -0.11 -0.04 2.09 2.12 2jtoA18 GLU 46 HB3 0.13 0.00 0.01 -0.04 1.99 2.08 2jtoA18 GLU 46 HG2 0.23 -0.03 -0.04 -0.04 2.34 2.46 2jtoA18 GLU 46 HG3 0.14 0.19 -0.18 -0.04 2.34 2.45 2jtoA18 CYS 47 H 0.02 0.14 0.13 -0.55 8.50 8.25 2jtoA18 CYS 47 HA -0.02 0.12 0.61 -0.75 4.58 4.54 2jtoA18 CYS 47 HB2 0.01 -0.03 0.10 -0.04 2.97 3.01 2jtoA18 CYS 47 HB3 0.02 -0.00 0.06 -0.04 2.97 3.01 2jtoA18 ASN 48 H -0.03 0.72 0.42 -0.55 8.53 9.09 2jtoA18 ASN 48 HA 0.04 0.17 0.83 -0.75 4.76 5.04 2jtoA18 ASN 48 HB2 -0.08 -0.05 -0.06 -0.04 2.88 2.65 2jtoA18 ASN 48 HB3 0.00 0.06 -0.07 -0.04 2.79 2.74 2jtoA18 ASN 48 HD21 -0.06 0.13 -0.65 -0.04 7.03 6.40 2jtoA18 ASN 48 HD22 0.15 -0.05 -0.27 -0.04 7.74 7.53 2jtoA18 PRO 49 HA 0.01 0.18 0.50 -0.51 4.44 4.62 2jtoA18 PRO 49 HB2 0.02 -0.13 0.06 -0.04 2.28 2.19 2jtoA18 PRO 49 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 2jtoA18 PRO 49 HG2 0.03 -0.03 0.02 -0.04 2.03 2.01 2jtoA18 PRO 49 HG3 0.03 0.08 0.05 -0.04 2.03 2.16 2jtoA18 PRO 49 HD2 0.06 0.11 0.20 -0.04 3.68 4.00 2jtoA18 PRO 49 HD3 0.04 0.19 0.17 -0.04 3.65 4.01 2jtoA18 LEU 50 H 0.00 0.30 0.17 -0.55 8.37 8.29 2jtoA18 LEU 50 HA -0.01 0.13 0.38 -0.75 4.35 4.09 2jtoA18 LEU 50 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 2jtoA18 LEU 50 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 2jtoA18 LEU 50 HG -0.00 0.25 -0.12 -0.04 1.64 1.73 2jtoA18 LEU 50 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 2jtoA18 LEU 50 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.52 2jtoA18 ASP 51 H 0.01 0.02 -0.30 -0.55 8.40 7.58 2jtoA18 ASP 51 HA 0.01 0.10 0.45 -0.75 4.63 4.43 2jtoA18 ASP 51 HB2 0.02 -0.02 -0.02 -0.04 2.71 2.65 2jtoA18 ASP 51 HB3 0.02 0.02 0.03 -0.04 2.70 2.72 2jtoA18 ARG 52 H 0.01 0.41 -0.49 -0.55 8.46 7.83 2jtoA18 ARG 52 HA 0.05 0.05 0.73 -0.75 4.34 4.41 2jtoA18 ARG 52 HB2 0.06 -0.08 0.01 -0.04 1.90 1.85 2jtoA18 ARG 52 HB3 0.02 0.13 -0.04 -0.04 1.80 1.87 2jtoA18 ARG 52 HG2 0.13 -0.03 -0.15 -0.04 1.67 1.58 2jtoA18 ARG 52 HG3 0.08 0.09 -0.38 -0.04 1.67 1.42 2jtoA18 ARG 52 HD2 0.24 0.04 -0.02 -0.04 3.22 3.44 2jtoA18 ARG 52 HD3 0.10 -0.01 0.03 -0.04 3.22 3.30 2jtoA18 GLN 53 H 0.05 0.15 0.11 -0.55 8.47 8.23 2jtoA18 GLN 53 HA -0.01 0.12 0.69 -0.75 4.36 4.41 2jtoA18 GLN 53 HB2 0.04 -0.02 0.14 -0.04 2.15 2.27 2jtoA18 GLN 53 HB3 0.02 -0.00 0.01 -0.04 2.02 2.00 2jtoA18 GLN 53 HG2 0.02 0.06 -0.12 -0.04 2.40 2.32 2jtoA18 GLN 53 HG3 0.02 -0.02 -0.00 -0.04 2.39 2.34 2jtoA18 GLN 53 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2jtoA18 GLN 53 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.60 2jtoA18 CYS 54 H -0.05 0.32 0.18 -0.55 8.50 8.40 2jtoA18 CYS 54 HA -0.06 0.08 0.34 -0.75 4.58 4.20 2jtoA18 CYS 54 HB2 -0.47 0.01 0.06 -0.04 2.97 2.53 2jtoA18 CYS 54 HB3 -0.28 0.13 0.11 -0.04 2.97 2.89 2jtoA18 LYS 55 H -0.17 0.25 0.16 -0.55 8.42 8.11 2jtoA18 LYS 55 HA -0.07 0.09 0.83 -0.75 4.32 4.41 2jtoA18 LYS 55 HB2 -0.06 0.02 0.15 -0.04 1.87 1.94 2jtoA18 LYS 55 HB3 -0.10 0.04 0.20 -0.04 1.79 1.89 2jtoA18 LYS 55 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.23 2jtoA18 LYS 55 HG3 -0.04 0.01 0.05 -0.04 1.46 1.44 2jtoA18 LYS 55 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.61 2jtoA18 LYS 55 HD3 -0.02 0.02 0.01 -0.04 1.68 1.66 2jtoA18 LYS 55 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2jtoA18 LYS 55 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 2jtoA18 GLU 56 H -0.08 0.26 0.16 -0.55 8.60 8.40 2jtoA18 GLU 56 HA -0.11 0.26 0.96 -0.75 4.29 4.65 2jtoA18 GLU 56 HB2 -0.07 -0.03 -0.04 -0.04 2.09 1.90 2jtoA18 GLU 56 HB3 -0.11 0.02 -0.30 -0.04 1.99 1.55 2jtoA18 GLU 56 HG2 -0.05 -0.09 -0.04 -0.04 2.34 2.12 2jtoA18 GLU 56 HG3 -0.05 -0.01 -0.10 -0.04 2.34 2.14 2jtoA18 LEU 57 H -0.06 0.28 0.16 -0.55 8.37 8.20 2jtoA18 LEU 57 HA -0.03 0.20 0.91 -0.75 4.35 4.67 2jtoA18 LEU 57 HB2 -0.03 0.14 0.06 -0.04 1.64 1.76 2jtoA18 LEU 57 HB3 -0.04 0.02 0.15 -0.04 1.64 1.73 2jtoA18 LEU 57 HG -0.02 -0.36 -0.11 -0.04 1.64 1.10 2jtoA18 LEU 57 HD13 -0.02 0.02 0.10 -0.04 0.93 0.99 2jtoA18 LEU 57 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.87 2jtoA18 GLN 58 H -0.02 0.29 0.18 -0.55 8.47 8.37 2jtoA18 GLN 58 HA -0.02 0.09 0.43 -0.75 4.36 4.11 2jtoA18 GLN 58 HB2 -0.01 0.06 0.07 -0.04 2.15 2.22 2jtoA18 GLN 58 HB3 -0.02 0.08 0.15 -0.04 2.02 2.20 2jtoA18 GLN 58 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.33 2jtoA18 GLN 58 HG3 -0.01 0.08 0.03 -0.04 2.39 2.45 2jtoA18 GLN 58 HE21 -0.01 0.03 0.05 -0.04 6.97 6.99 2jtoA18 GLN 58 HE22 -0.01 0.05 0.07 -0.04 7.69 7.76 2jtoA18 ALA 59 H -0.02 0.10 -0.19 -0.55 8.40 7.74 2jtoA18 ALA 59 HA -0.01 0.14 0.44 -0.75 4.34 4.15 2jtoA18 ALA 59 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 2jtoA18 GLU 60 H -0.03 0.21 -0.39 -0.55 8.60 7.85 2jtoA18 GLU 60 HA -0.02 0.03 0.74 -0.75 4.29 4.29 2jtoA18 GLU 60 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 2jtoA18 GLU 60 HB3 -0.04 0.01 0.01 -0.04 1.99 1.93 2jtoA18 GLU 60 HG2 -0.04 0.13 -0.15 -0.04 2.34 2.24 2jtoA18 GLU 60 HG3 -0.03 -0.19 -0.13 -0.04 2.34 1.96 2jtoA18 SER 61 H -0.03 0.53 0.08 -0.55 8.46 8.50 2jtoA18 SER 61 HA -0.03 -0.21 0.46 -0.75 4.49 3.95 2jtoA18 SER 61 HB2 -0.03 0.01 0.03 -0.04 3.95 3.91 2jtoA18 SER 61 HB3 -0.02 0.16 0.18 -0.04 3.93 4.20 2jtoA18 ALA 62 H -0.02 0.25 -0.36 -0.55 8.40 7.73 2jtoA18 ALA 62 HA -0.01 0.02 0.34 -0.75 4.34 3.94 2jtoA18 ALA 62 HB3 -0.01 0.04 0.01 -0.04 1.41 1.41 2jtoA18 SER 63 H -0.02 0.20 -0.32 -0.55 8.46 7.78 2jtoA18 SER 63 HA -0.01 0.02 0.24 -0.75 4.49 4.00 2jtoA18 SER 63 HB2 -0.01 -0.18 0.12 -0.04 3.95 3.83 2jtoA18 SER 63 HB3 -0.02 0.13 0.09 -0.04 3.93 4.10 2jtoA18 CYS 64 H -0.02 0.13 -0.31 -0.55 8.50 7.75 2jtoA18 CYS 64 HA -0.01 0.08 0.66 -0.75 4.58 4.57 2jtoA18 CYS 64 HB2 -0.02 -0.08 -0.32 -0.04 2.97 2.51 2jtoA18 CYS 64 HB3 -0.01 0.02 -0.26 -0.04 2.97 2.67 2jtoA18 GLY 65 H -0.01 0.42 0.03 -0.55 8.43 8.33 2jtoA18 GLY 65 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 2jtoA18 GLY 65 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 2jtoA18 LYS 66 H -0.01 0.10 0.16 -0.55 8.42 8.12 2jtoA18 LYS 66 HA -0.00 -0.04 0.36 -0.75 4.32 3.89 2jtoA18 LYS 66 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.95 2jtoA18 LYS 66 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 2jtoA18 LYS 66 HG2 -0.00 0.21 -0.16 -0.04 1.46 1.47 2jtoA18 LYS 66 HG3 -0.00 0.15 -0.27 -0.04 1.46 1.30 2jtoA18 LYS 66 HD2 0.00 -0.06 0.02 -0.04 1.69 1.61 2jtoA18 LYS 66 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 2jtoA18 LYS 66 HE2 -0.00 0.10 -0.00 -0.04 2.99 3.05 2jtoA18 LYS 66 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2jtoA18 GLY 67 H -0.00 0.02 -0.20 -0.55 8.43 7.70 2jtoA18 GLY 67 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.73 2jtoA18 GLY 67 HA3 -0.00 0.11 0.70 -0.51 4.01 4.31 2jtoA18 GLN 68 H -0.01 0.53 -0.19 -0.55 8.47 8.26 2jtoA18 GLN 68 HA -0.01 0.01 0.65 -0.75 4.36 4.27 2jtoA18 GLN 68 HB2 -0.01 0.23 -0.25 -0.04 2.15 2.09 2jtoA18 GLN 68 HB3 -0.01 -0.07 -0.08 -0.04 2.02 1.82 2jtoA18 GLN 68 HG2 0.00 0.04 -0.59 -0.04 2.40 1.80 2jtoA18 GLN 68 HG3 0.00 -0.02 -0.18 -0.04 2.39 2.16 2jtoA18 GLN 68 HE21 0.01 0.04 -0.06 -0.04 6.97 6.92 2jtoA18 GLN 68 HE22 0.01 -0.11 -0.02 -0.04 7.69 7.53 2jtoA18 LYS 69 H -0.02 0.73 0.27 -0.55 8.42 8.85 2jtoA18 LYS 69 HA -0.03 0.13 0.84 -0.75 4.32 4.50 2jtoA18 LYS 69 HB2 -0.04 0.15 -0.10 -0.04 1.87 1.84 2jtoA18 LYS 69 HB3 -0.05 -0.05 -0.07 -0.04 1.79 1.57 2jtoA18 LYS 69 HG2 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2jtoA18 LYS 69 HG3 -0.02 -0.03 -0.38 -0.04 1.46 0.98 2jtoA18 LYS 69 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 2jtoA18 LYS 69 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 2jtoA18 LYS 69 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 2jtoA18 LYS 69 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2jtoA18 CYS 70 H -0.05 0.09 0.04 -0.55 8.50 8.03 2jtoA18 CYS 70 HA -0.07 0.21 0.69 -0.75 4.58 4.66 2jtoA18 CYS 70 HB2 -0.04 0.10 -0.16 -0.04 2.97 2.83 2jtoA18 CYS 70 HB3 -0.06 -0.17 -0.13 -0.04 2.97 2.58 2jtoA18 CYS 71 H -0.16 0.71 0.25 -0.55 8.50 8.75 2jtoA18 CYS 71 HA -0.25 0.21 0.77 -0.75 4.58 4.56 2jtoA18 CYS 71 HB2 -0.33 0.06 -0.06 -0.04 2.97 2.61 2jtoA18 CYS 71 HB3 -0.73 0.04 -0.15 -0.04 2.97 2.09 2jtoA18 VAL 72 H -0.36 0.47 0.28 -0.55 8.24 8.08 2jtoA18 VAL 72 HA -0.30 0.08 0.93 -0.75 4.13 4.08 2jtoA18 VAL 72 HB -0.09 0.15 0.00 -0.04 2.12 2.14 2jtoA18 VAL 72 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 2jtoA18 VAL 72 HG23 -0.11 -0.00 0.04 -0.04 0.95 0.84 2jtoA18 TRP 73 H -0.04 0.16 0.17 -0.55 7.97 7.71 2jtoA18 TRP 73 HA -0.01 0.14 0.88 -0.75 4.62 4.89 2jtoA18 TRP 73 HB2 -0.03 -0.06 0.20 -0.04 3.23 3.31 2jtoA18 TRP 73 HB3 -0.02 0.01 0.03 -0.04 3.23 3.21 2jtoA18 TRP 73 HD1 -0.02 0.05 -0.00 -0.04 7.22 7.21 2jtoA18 TRP 73 HE1 -0.01 0.01 -0.09 -0.04 10.20 10.07 2jtoA18 TRP 73 HE3 -0.00 0.01 0.06 -0.04 7.59 7.61 2jtoA18 TRP 73 HZ2 -0.01 0.00 -0.09 -0.04 7.44 7.31 2jtoA18 TRP 73 HZ3 -0.00 -0.00 0.02 -0.04 7.13 7.11 2jtoA18 TRP 73 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.12 2jtoA18 LEU 74 H 0.21 0.06 0.17 -0.55 8.37 8.26 2jtoA18 LEU 74 HA 0.04 0.10 0.55 -0.75 4.35 4.29 2jtoA18 LEU 74 HB2 -0.01 0.05 0.14 -0.04 1.64 1.78 2jtoA18 LEU 74 HB3 -0.20 0.04 0.13 -0.04 1.64 1.57 2jtoA18 LEU 74 HG -0.05 0.04 0.06 -0.04 1.64 1.65 2jtoA18 LEU 74 HD13 -0.08 0.01 0.05 -0.04 0.93 0.87 2jtoA18 LEU 74 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.89 2jtoA18 HIS 75 H -0.44 0.15 0.06 -0.55 8.41 7.64 2jtoA18 HIS 75 HA 0.01 0.22 0.57 -0.75 4.63 4.69 2jtoA18 HIS 75 HB2 0.01 0.02 0.06 -0.04 3.26 3.31 2jtoA18 HIS 75 HB3 0.02 0.04 0.01 -0.04 3.20 3.23 2jtoA18 HIS 75 HD2 0.03 0.02 0.04 -0.04 6.97 7.01 2jtoA18 HIS 75 HE1 0.01 0.01 0.02 -0.04 7.75 7.75