============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 9 1.000 220.945 147.346 24.732 -99.200 -91.000 HIS 11 0.900 216.907 156.221 16.167 -99.200 -91.000 PHE 45 1.000 222.365 138.037 18.907 -99.200 -91.000 PHE 52 1.000 214.872 116.522 12.969 -99.200 -91.000 HIS 54 0.900 212.737 122.356 7.338 -99.200 -91.000 HIS 60 0.900 221.246 137.327 9.240 -99.200 -91.000 PHE 61 1.000 215.747 137.227 15.691 -99.200 -91.000 HIS 66 0.900 221.711 153.280 18.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibmJ1 LYS 3 HA 0.00 -0.14 0.03 -0.75 4.32 3.46 1ibmJ1 LYS 3 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1ibmJ1 LYS 3 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 1ibmJ1 LYS 3 HG2 0.00 0.01 0.00 -0.04 1.46 1.44 1ibmJ1 LYS 3 HG3 0.00 -0.05 0.08 -0.04 1.46 1.45 1ibmJ1 LYS 3 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 1ibmJ1 LYS 3 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1ibmJ1 LYS 3 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1ibmJ1 LYS 3 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1ibmJ1 ILE 4 H 0.00 0.01 -0.04 -0.55 8.25 7.67 1ibmJ1 ILE 4 HA 0.00 0.16 0.78 -0.75 4.18 4.36 1ibmJ1 ILE 4 HB 0.00 -0.27 0.23 -0.04 1.89 1.82 1ibmJ1 ILE 4 HG12 0.00 0.34 -0.38 -0.04 1.49 1.41 1ibmJ1 ILE 4 HG13 -0.00 -0.08 -0.09 -0.04 1.21 1.01 1ibmJ1 ILE 4 HG23 -0.00 -0.00 -0.18 -0.04 0.93 0.71 1ibmJ1 ILE 4 HD13 -0.00 0.09 -0.01 -0.04 0.88 0.91 1ibmJ1 ARG 5 H 0.00 0.35 0.19 -0.55 8.46 8.45 1ibmJ1 ARG 5 HA 0.00 -0.02 0.55 -0.75 4.34 4.11 1ibmJ1 ARG 5 HB2 0.00 0.33 0.33 -0.04 1.90 2.52 1ibmJ1 ARG 5 HB3 0.00 -0.01 0.13 -0.04 1.80 1.87 1ibmJ1 ARG 5 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 1ibmJ1 ARG 5 HG3 0.00 -0.06 0.03 -0.04 1.67 1.61 1ibmJ1 ARG 5 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1ibmJ1 ARG 5 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 1ibmJ1 ILE 6 H 0.00 0.05 0.48 -0.55 8.25 8.23 1ibmJ1 ILE 6 HA 0.00 0.17 0.90 -0.75 4.18 4.50 1ibmJ1 ILE 6 HB 0.00 -0.27 0.29 -0.04 1.89 1.88 1ibmJ1 ILE 6 HG12 -0.00 0.04 -0.12 -0.04 1.49 1.37 1ibmJ1 ILE 6 HG13 0.00 0.34 0.08 -0.04 1.21 1.58 1ibmJ1 ILE 6 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1ibmJ1 ILE 6 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 1ibmJ1 LYS 7 H 0.00 0.61 0.32 -0.55 8.42 8.80 1ibmJ1 LYS 7 HA 0.01 0.26 1.17 -0.75 4.32 5.00 1ibmJ1 LYS 7 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.75 1ibmJ1 LYS 7 HB3 0.01 -0.00 0.20 -0.04 1.79 1.95 1ibmJ1 LYS 7 HG2 0.01 0.04 -0.06 -0.04 1.46 1.42 1ibmJ1 LYS 7 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1ibmJ1 LYS 7 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.56 1ibmJ1 LYS 7 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1ibmJ1 LYS 7 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 1ibmJ1 LYS 7 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1ibmJ1 LEU 8 H 0.01 0.42 0.18 -0.55 8.37 8.43 1ibmJ1 LEU 8 HA -0.00 0.13 0.79 -0.75 4.35 4.51 1ibmJ1 LEU 8 HB2 0.01 0.07 0.05 -0.04 1.64 1.73 1ibmJ1 LEU 8 HB3 0.00 -0.09 -0.09 -0.04 1.64 1.42 1ibmJ1 LEU 8 HG -0.00 -0.00 -0.17 -0.04 1.64 1.43 1ibmJ1 LEU 8 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 1ibmJ1 LEU 8 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 1ibmJ1 ARG 9 H -0.01 0.53 0.27 -0.55 8.46 8.70 1ibmJ1 ARG 9 HA 0.05 0.15 0.88 -0.75 4.34 4.66 1ibmJ1 ARG 9 HB2 0.04 0.16 0.08 -0.04 1.90 2.14 1ibmJ1 ARG 9 HB3 0.03 -0.02 -0.09 -0.04 1.80 1.68 1ibmJ1 ARG 9 HG2 -0.01 0.07 0.10 -0.04 1.67 1.79 1ibmJ1 ARG 9 HG3 -0.03 -0.04 0.13 -0.04 1.67 1.69 1ibmJ1 ARG 9 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1ibmJ1 ARG 9 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1ibmJ1 GLY 10 H 0.10 0.20 0.08 -0.55 8.43 8.27 1ibmJ1 GLY 10 HA2 -0.13 0.37 0.92 -0.51 4.01 4.66 1ibmJ1 GLY 10 HA3 0.01 -0.17 0.28 -0.51 4.01 3.62 1ibmJ1 PHE 11 H 0.07 0.21 0.18 -0.55 8.34 8.26 1ibmJ1 PHE 11 HA 0.12 0.31 0.86 -0.75 4.62 5.16 1ibmJ1 PHE 11 HB2 0.05 -0.03 0.13 -0.04 3.15 3.25 1ibmJ1 PHE 11 HB3 0.06 -0.01 0.11 -0.04 3.06 3.19 1ibmJ1 PHE 11 HD2 0.03 0.02 -0.09 -0.04 7.28 7.21 1ibmJ1 PHE 11 HE2 0.02 0.02 -0.04 -0.04 7.38 7.33 1ibmJ1 PHE 11 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1ibmJ1 ASP 12 H 0.17 0.01 -0.03 -0.55 8.40 8.00 1ibmJ1 ASP 12 HA 0.17 0.32 1.00 -0.75 4.63 5.36 1ibmJ1 ASP 12 HB2 0.09 0.15 0.03 -0.04 2.71 2.94 1ibmJ1 ASP 12 HB3 0.03 -0.15 0.17 -0.04 2.70 2.71 1ibmJ1 HIS 13 H 0.11 0.30 0.12 -0.55 8.41 8.40 1ibmJ1 HIS 13 HA -0.43 0.14 0.44 -0.75 4.63 4.02 1ibmJ1 HIS 13 HB2 -0.43 0.08 0.15 -0.04 3.26 3.02 1ibmJ1 HIS 13 HB3 -0.71 0.05 0.10 -0.04 3.20 2.60 1ibmJ1 HIS 13 HD2 -0.04 -0.05 0.04 -0.04 6.97 6.88 1ibmJ1 HIS 13 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.70 1ibmJ1 LYS 14 H -0.19 -0.20 -0.69 -0.55 8.42 6.79 1ibmJ1 LYS 14 HA -0.24 0.26 0.72 -0.75 4.32 4.30 1ibmJ1 LYS 14 HB2 -0.21 -0.03 -0.08 -0.04 1.87 1.50 1ibmJ1 LYS 14 HB3 -0.17 0.07 0.03 -0.04 1.79 1.67 1ibmJ1 LYS 14 HG2 -0.53 0.16 -0.07 -0.04 1.46 0.98 1ibmJ1 LYS 14 HG3 -1.14 -0.09 -0.34 -0.04 1.46 -0.15 1ibmJ1 LYS 14 HD2 -0.15 0.04 -0.05 -0.04 1.69 1.49 1ibmJ1 LYS 14 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.43 1ibmJ1 LYS 14 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1ibmJ1 LYS 14 HE3 -0.11 0.04 -0.01 -0.04 2.99 2.87 1ibmJ1 THR 15 H -0.08 0.01 -0.05 -0.55 8.28 7.62 1ibmJ1 THR 15 HA -0.04 0.22 0.62 -0.75 4.39 4.43 1ibmJ1 THR 15 HB -0.01 0.01 0.10 -0.04 4.32 4.38 1ibmJ1 THR 15 HG23 0.01 0.08 -0.11 -0.04 1.22 1.15 1ibmJ1 LEU 16 H -0.04 0.31 -0.00 -0.55 8.37 8.09 1ibmJ1 LEU 16 HA -0.01 0.06 0.45 -0.75 4.35 4.09 1ibmJ1 LEU 16 HB2 -0.01 -0.00 -0.02 -0.04 1.64 1.57 1ibmJ1 LEU 16 HB3 0.01 0.11 -0.20 -0.04 1.64 1.51 1ibmJ1 LEU 16 HG 0.05 -0.01 -0.07 -0.04 1.64 1.56 1ibmJ1 LEU 16 HD13 0.08 0.02 -0.26 -0.04 0.93 0.73 1ibmJ1 LEU 16 HD23 0.00 -0.00 -0.39 -0.04 0.89 0.46 1ibmJ1 ASP 17 H -0.06 0.08 -0.34 -0.55 8.40 7.54 1ibmJ1 ASP 17 HA -0.03 0.08 0.14 -0.75 4.63 4.07 1ibmJ1 ASP 17 HB2 -0.11 -0.14 -0.09 -0.04 2.71 2.33 1ibmJ1 ASP 17 HB3 -0.06 0.07 -0.11 -0.04 2.70 2.56 1ibmJ1 ALA 18 H -0.05 -0.04 -1.20 -0.55 8.40 6.57 1ibmJ1 ALA 18 HA -0.03 0.04 0.32 -0.75 4.34 3.92 1ibmJ1 ALA 18 HB3 -0.03 0.08 0.15 -0.04 1.41 1.57 1ibmJ1 SER 19 H -0.02 0.44 -0.02 -0.55 8.46 8.31 1ibmJ1 SER 19 HA -0.01 -0.03 0.33 -0.75 4.49 4.02 1ibmJ1 SER 19 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.01 1ibmJ1 SER 19 HB3 -0.01 0.04 0.28 -0.04 3.93 4.20 1ibmJ1 ALA 20 H -0.01 0.18 -0.05 -0.55 8.40 7.98 1ibmJ1 ALA 20 HA -0.00 -0.09 0.21 -0.75 4.34 3.70 1ibmJ1 ALA 20 HB3 -0.00 0.01 -0.17 -0.04 1.41 1.21 1ibmJ1 GLN 21 H -0.01 0.51 -0.54 -0.55 8.47 7.88 1ibmJ1 GLN 21 HA -0.01 -0.07 0.35 -0.75 4.36 3.88 1ibmJ1 GLN 21 HB2 -0.02 0.11 0.19 -0.04 2.15 2.39 1ibmJ1 GLN 21 HB3 -0.01 0.21 0.17 -0.04 2.02 2.34 1ibmJ1 GLN 21 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 1ibmJ1 GLN 21 HG3 -0.01 -0.06 0.12 -0.04 2.39 2.40 1ibmJ1 GLN 21 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 1ibmJ1 GLN 21 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1ibmJ1 LYS 22 H -0.01 1.49 -0.08 -0.55 8.42 9.27 1ibmJ1 LYS 22 HA -0.01 0.03 0.55 -0.75 4.32 4.14 1ibmJ1 LYS 22 HB2 -0.01 -0.18 0.10 -0.04 1.87 1.74 1ibmJ1 LYS 22 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 1ibmJ1 LYS 22 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1ibmJ1 LYS 22 HG3 -0.01 0.35 0.12 -0.04 1.46 1.88 1ibmJ1 LYS 22 HD2 -0.01 -0.13 0.00 -0.04 1.69 1.51 1ibmJ1 LYS 22 HD3 -0.01 0.09 -0.02 -0.04 1.68 1.70 1ibmJ1 LYS 22 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1ibmJ1 LYS 22 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1ibmJ1 ILE 23 H -0.01 0.15 -0.12 -0.55 8.25 7.72 1ibmJ1 ILE 23 HA -0.00 -0.05 0.19 -0.75 4.18 3.57 1ibmJ1 ILE 23 HB -0.00 0.09 -0.08 -0.04 1.89 1.86 1ibmJ1 ILE 23 HG12 -0.00 -0.02 -0.10 -0.04 1.49 1.33 1ibmJ1 ILE 23 HG13 -0.01 0.00 -0.06 -0.04 1.21 1.10 1ibmJ1 ILE 23 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1ibmJ1 ILE 23 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.60 1ibmJ1 VAL 24 H -0.00 0.29 -1.13 -0.55 8.24 6.84 1ibmJ1 VAL 24 HA -0.00 0.01 0.37 -0.75 4.13 3.76 1ibmJ1 VAL 24 HB -0.00 0.11 0.09 -0.04 2.12 2.28 1ibmJ1 VAL 24 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1ibmJ1 VAL 24 HG23 -0.00 0.09 -0.14 -0.04 0.95 0.86 1ibmJ1 GLU 25 H -0.00 0.38 0.11 -0.55 8.60 8.54 1ibmJ1 GLU 25 HA -0.00 0.03 0.34 -0.75 4.29 3.90 1ibmJ1 GLU 25 HB2 -0.00 0.04 0.20 -0.04 2.09 2.29 1ibmJ1 GLU 25 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.92 1ibmJ1 GLU 25 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.34 1ibmJ1 GLU 25 HG3 -0.00 0.14 0.18 -0.04 2.34 2.61 1ibmJ1 ALA 26 H -0.00 0.79 -0.18 -0.55 8.40 8.46 1ibmJ1 ALA 26 HA -0.00 0.00 0.28 -0.75 4.34 3.87 1ibmJ1 ALA 26 HB3 -0.00 -0.04 -0.16 -0.04 1.41 1.17 1ibmJ1 ALA 27 H -0.00 0.30 -0.20 -0.55 8.40 7.95 1ibmJ1 ALA 27 HA -0.00 -0.06 0.63 -0.75 4.34 4.15 1ibmJ1 ALA 27 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 1ibmJ1 ARG 28 H -0.00 0.64 -0.86 -0.55 8.46 7.69 1ibmJ1 ARG 28 HA -0.00 0.16 0.63 -0.75 4.34 4.38 1ibmJ1 ARG 28 HB2 -0.00 0.21 0.15 -0.04 1.90 2.22 1ibmJ1 ARG 28 HB3 -0.00 -0.10 0.10 -0.04 1.80 1.76 1ibmJ1 ARG 28 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 1ibmJ1 ARG 28 HG3 -0.00 0.28 -0.24 -0.04 1.67 1.67 1ibmJ1 ARG 28 HD2 -0.00 -0.09 -0.19 -0.04 3.22 2.89 1ibmJ1 ARG 28 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 1ibmJ1 ARG 29 H -0.00 -0.27 -0.14 -0.55 8.46 7.49 1ibmJ1 ARG 29 HA -0.00 0.23 0.76 -0.75 4.34 4.57 1ibmJ1 ARG 29 HB2 -0.00 -0.03 0.02 -0.04 1.90 1.84 1ibmJ1 ARG 29 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 1ibmJ1 ARG 29 HG2 -0.00 -0.06 -0.04 -0.04 1.67 1.53 1ibmJ1 ARG 29 HG3 -0.00 0.19 -0.43 -0.04 1.67 1.39 1ibmJ1 ARG 29 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 1ibmJ1 ARG 29 HD3 -0.00 -0.03 0.07 -0.04 3.22 3.22 1ibmJ1 SER 30 H -0.00 -0.03 0.11 -0.55 8.46 8.00 1ibmJ1 SER 30 HA -0.00 0.08 0.42 -0.75 4.49 4.24 1ibmJ1 SER 30 HB2 -0.00 -0.18 -0.76 -0.04 3.95 2.97 1ibmJ1 SER 30 HB3 -0.00 0.09 0.03 -0.04 3.93 4.01 1ibmJ1 GLY 31 H -0.00 0.16 -0.35 -0.55 8.43 7.69 1ibmJ1 GLY 31 HA2 -0.00 0.11 0.86 -0.51 4.01 4.47 1ibmJ1 GLY 31 HA3 -0.00 -0.09 0.38 -0.51 4.01 3.79 1ibmJ1 ALA 32 H -0.00 0.22 0.16 -0.55 8.40 8.23 1ibmJ1 ALA 32 HA 0.00 0.08 0.43 -0.75 4.34 4.10 1ibmJ1 ALA 32 HB3 0.00 -0.06 0.18 -0.04 1.41 1.49 1ibmJ1 GLN 33 H 0.00 0.07 0.14 -0.55 8.47 8.14 1ibmJ1 GLN 33 HA 0.00 0.30 0.89 -0.75 4.36 4.80 1ibmJ1 GLN 33 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 1ibmJ1 GLN 33 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1ibmJ1 GLN 33 HG2 0.00 0.03 0.19 -0.04 2.40 2.59 1ibmJ1 GLN 33 HG3 0.00 0.06 0.16 -0.04 2.39 2.57 1ibmJ1 GLN 33 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 1ibmJ1 GLN 33 HE22 0.00 0.05 0.05 -0.04 7.69 7.75 1ibmJ1 VAL 34 H 0.00 -0.07 -0.11 -0.55 8.24 7.51 1ibmJ1 VAL 34 HA 0.00 -0.06 0.41 -0.75 4.13 3.73 1ibmJ1 VAL 34 HB 0.00 0.20 -0.01 -0.04 2.12 2.27 1ibmJ1 VAL 34 HG13 0.00 -0.04 -0.13 -0.04 0.97 0.75 1ibmJ1 VAL 34 HG23 -0.00 0.03 -0.29 -0.04 0.95 0.65 1ibmJ1 SER 35 H 0.00 0.53 0.23 -0.55 8.46 8.68 1ibmJ1 SER 35 HA 0.00 0.01 0.61 -0.75 4.49 4.36 1ibmJ1 SER 35 HB2 0.00 -0.15 0.23 -0.04 3.95 3.99 1ibmJ1 SER 35 HB3 0.00 0.56 0.41 -0.04 3.93 4.87 1ibmJ1 GLY 36 H 0.00 -0.03 -0.63 -0.55 8.43 7.23 1ibmJ1 GLY 36 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1ibmJ1 GLY 36 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 1ibmJ1 PRO 37 HA 0.01 0.44 0.74 -0.51 4.44 5.12 1ibmJ1 PRO 37 HB2 0.00 -0.04 -0.01 -0.04 2.28 2.19 1ibmJ1 PRO 37 HB3 0.00 -0.03 -0.03 -0.04 2.02 1.92 1ibmJ1 PRO 37 HG2 0.00 0.01 0.18 -0.04 2.03 2.18 1ibmJ1 PRO 37 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1ibmJ1 PRO 37 HD2 0.00 0.09 0.18 -0.04 3.68 3.91 1ibmJ1 PRO 37 HD3 0.00 0.08 0.10 -0.04 3.65 3.79 1ibmJ1 ILE 38 H 0.01 0.60 0.31 -0.55 8.25 8.62 1ibmJ1 ILE 38 HA 0.01 0.20 0.92 -0.75 4.18 4.56 1ibmJ1 ILE 38 HB 0.01 -0.11 0.01 -0.04 1.89 1.76 1ibmJ1 ILE 38 HG12 0.01 0.09 -0.14 -0.04 1.49 1.41 1ibmJ1 ILE 38 HG13 0.01 0.18 0.05 -0.04 1.21 1.41 1ibmJ1 ILE 38 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 1ibmJ1 ILE 38 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 1ibmJ1 PRO 39 HA 0.03 0.07 0.41 -0.51 4.44 4.44 1ibmJ1 PRO 39 HB2 0.03 -0.00 0.03 -0.04 2.28 2.30 1ibmJ1 PRO 39 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1ibmJ1 PRO 39 HG2 0.02 -0.06 0.08 -0.04 2.03 2.02 1ibmJ1 PRO 39 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1ibmJ1 PRO 39 HD2 0.01 0.12 0.29 -0.04 3.68 4.06 1ibmJ1 PRO 39 HD3 0.02 0.20 0.23 -0.04 3.65 4.05 1ibmJ1 LEU 40 H 0.03 0.01 -0.07 -0.55 8.37 7.79 1ibmJ1 LEU 40 HA 0.02 -0.02 0.34 -0.75 4.35 3.93 1ibmJ1 LEU 40 HB2 0.03 0.46 0.09 -0.04 1.64 2.19 1ibmJ1 LEU 40 HB3 0.03 0.03 -0.03 -0.04 1.64 1.62 1ibmJ1 LEU 40 HG 0.02 0.01 -0.29 -0.04 1.64 1.34 1ibmJ1 LEU 40 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.73 1ibmJ1 LEU 40 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1ibmJ1 PRO 41 HA 0.03 -0.06 0.36 -0.51 4.44 4.26 1ibmJ1 PRO 41 HB2 0.01 0.12 -0.03 -0.04 2.28 2.34 1ibmJ1 PRO 41 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 1ibmJ1 PRO 41 HG2 0.01 0.07 -0.02 -0.04 2.03 2.06 1ibmJ1 PRO 41 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1ibmJ1 PRO 41 HD2 0.02 0.10 0.15 -0.04 3.68 3.90 1ibmJ1 PRO 41 HD3 0.02 0.08 0.17 -0.04 3.65 3.88 1ibmJ1 THR 42 H 0.01 0.02 0.17 -0.55 8.28 7.94 1ibmJ1 THR 42 HA -0.01 0.31 0.73 -0.75 4.39 4.67 1ibmJ1 THR 42 HB -0.04 -0.07 -0.00 -0.04 4.32 4.17 1ibmJ1 THR 42 HG23 -0.24 -0.00 -0.27 -0.04 1.22 0.67 1ibmJ1 ARG 43 H -0.05 0.49 0.15 -0.55 8.46 8.49 1ibmJ1 ARG 43 HA -0.03 0.15 0.97 -0.75 4.34 4.68 1ibmJ1 ARG 43 HB2 0.00 0.05 0.17 -0.04 1.90 2.09 1ibmJ1 ARG 43 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 1ibmJ1 ARG 43 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.60 1ibmJ1 ARG 43 HG3 0.00 0.06 -0.27 -0.04 1.67 1.42 1ibmJ1 ARG 43 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 1ibmJ1 ARG 43 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1ibmJ1 VAL 44 H -0.05 0.17 -0.00 -0.55 8.24 7.81 1ibmJ1 VAL 44 HA -0.07 0.04 0.43 -0.75 4.13 3.78 1ibmJ1 VAL 44 HB -0.05 0.05 0.04 -0.04 2.12 2.11 1ibmJ1 VAL 44 HG13 -0.04 -0.05 -0.28 -0.04 0.97 0.56 1ibmJ1 VAL 44 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.78 1ibmJ1 ARG 45 H -0.03 0.07 0.05 -0.55 8.46 8.00 1ibmJ1 ARG 45 HA -0.13 0.16 0.80 -0.75 4.34 4.41 1ibmJ1 ARG 45 HB2 0.08 -0.04 0.09 -0.04 1.90 1.99 1ibmJ1 ARG 45 HB3 -0.16 0.00 -0.01 -0.04 1.80 1.59 1ibmJ1 ARG 45 HG2 -0.03 0.08 -0.05 -0.04 1.67 1.64 1ibmJ1 ARG 45 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1ibmJ1 ARG 45 HD2 -0.07 0.02 -0.06 -0.04 3.22 3.07 1ibmJ1 ARG 45 HD3 -0.02 0.03 -0.11 -0.04 3.22 3.08 1ibmJ1 ARG 46 H -0.22 0.17 0.10 -0.55 8.46 7.96 1ibmJ1 ARG 46 HA 0.01 0.26 1.06 -0.75 4.34 4.91 1ibmJ1 ARG 46 HB2 -0.17 -0.00 0.03 -0.04 1.90 1.71 1ibmJ1 ARG 46 HB3 -0.19 0.01 -0.05 -0.04 1.80 1.54 1ibmJ1 ARG 46 HG2 -0.09 -0.03 -0.15 -0.04 1.67 1.37 1ibmJ1 ARG 46 HG3 -0.11 -0.03 -0.20 -0.04 1.67 1.29 1ibmJ1 ARG 46 HD2 -0.18 0.02 -0.06 -0.04 3.22 2.96 1ibmJ1 ARG 46 HD3 -0.26 0.00 -0.08 -0.04 3.22 2.84 1ibmJ1 PHE 47 H 0.27 0.64 0.42 -0.55 8.34 9.12 1ibmJ1 PHE 47 HA 0.07 0.13 0.93 -0.75 4.62 4.99 1ibmJ1 PHE 47 HB2 0.28 -0.04 0.17 -0.04 3.15 3.52 1ibmJ1 PHE 47 HB3 0.17 -0.00 -0.04 -0.04 3.06 3.15 1ibmJ1 PHE 47 HD2 0.07 0.13 -0.16 -0.04 7.28 7.28 1ibmJ1 PHE 47 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.15 1ibmJ1 PHE 47 HZ -0.02 -0.03 -0.10 -0.04 7.32 7.13 1ibmJ1 THR 48 H 0.14 0.23 0.07 -0.55 8.28 8.18 1ibmJ1 THR 48 HA 0.22 0.22 0.87 -0.75 4.39 4.95 1ibmJ1 THR 48 HB 0.10 -0.01 0.14 -0.04 4.32 4.50 1ibmJ1 THR 48 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1ibmJ1 VAL 49 H -0.02 0.53 0.02 -0.55 8.24 8.22 1ibmJ1 VAL 49 HA 0.06 0.10 0.99 -0.75 4.13 4.52 1ibmJ1 VAL 49 HB 0.08 0.18 -0.05 -0.04 2.12 2.28 1ibmJ1 VAL 49 HG13 0.15 -0.04 -0.14 -0.04 0.97 0.90 1ibmJ1 VAL 49 HG23 0.10 0.02 -0.06 -0.04 0.95 0.98 1ibmJ1 ILE 50 H 0.02 0.08 0.13 -0.55 8.25 7.92 1ibmJ1 ILE 50 HA -0.02 -0.22 0.47 -0.75 4.18 3.66 1ibmJ1 ILE 50 HB 0.03 0.10 0.06 -0.04 1.89 2.04 1ibmJ1 ILE 50 HG12 0.00 0.02 0.04 -0.04 1.49 1.51 1ibmJ1 ILE 50 HG13 0.01 -0.01 0.10 -0.04 1.21 1.27 1ibmJ1 ILE 50 HG23 0.04 -0.05 -0.14 -0.04 0.93 0.74 1ibmJ1 ILE 50 HD13 0.00 0.00 -0.06 -0.04 0.88 0.79 1ibmJ1 ARG 51 H -0.03 -0.31 0.24 -0.55 8.46 7.81 1ibmJ1 ARG 51 HA -0.02 0.26 0.46 -0.75 4.34 4.29 1ibmJ1 ARG 51 HB2 -0.06 0.01 -0.25 -0.04 1.90 1.55 1ibmJ1 ARG 51 HB3 -0.04 -0.09 -0.02 -0.04 1.80 1.60 1ibmJ1 ARG 51 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.49 1ibmJ1 ARG 51 HG3 -0.04 0.07 0.03 -0.04 1.67 1.69 1ibmJ1 ARG 51 HD2 -0.05 -0.04 -0.08 -0.04 3.22 3.01 1ibmJ1 ARG 51 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.05 1ibmJ1 GLY 52 H 0.02 -0.02 -0.12 -0.55 8.43 7.77 1ibmJ1 GLY 52 HA2 0.02 0.23 0.92 -0.51 4.01 4.67 1ibmJ1 GLY 52 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 1ibmJ1 PRO 53 HA 0.09 0.11 0.66 -0.51 4.44 4.78 1ibmJ1 PRO 53 HB2 0.12 -0.04 0.06 -0.04 2.28 2.38 1ibmJ1 PRO 53 HB3 0.07 0.04 0.05 -0.04 2.02 2.14 1ibmJ1 PRO 53 HG2 0.10 0.04 -0.03 -0.04 2.03 2.10 1ibmJ1 PRO 53 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 1ibmJ1 PRO 53 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 1ibmJ1 PRO 53 HD3 0.04 0.15 0.11 -0.04 3.65 3.91 1ibmJ1 PHE 54 H 0.19 0.05 0.09 -0.55 8.34 8.12 1ibmJ1 PHE 54 HA 0.02 -0.10 0.43 -0.75 4.62 4.22 1ibmJ1 PHE 54 HB2 0.03 -0.04 -0.12 -0.04 3.15 2.99 1ibmJ1 PHE 54 HB3 0.06 0.12 0.01 -0.04 3.06 3.21 1ibmJ1 PHE 54 HD2 0.00 0.01 -0.05 -0.04 7.28 7.20 1ibmJ1 PHE 54 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1ibmJ1 PHE 54 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1ibmJ1 LYS 55 H -0.33 0.03 0.09 -0.55 8.42 7.65 1ibmJ1 LYS 55 HA -0.18 -0.02 0.32 -0.75 4.32 3.67 1ibmJ1 LYS 55 HB2 -0.24 -0.14 0.22 -0.04 1.87 1.67 1ibmJ1 LYS 55 HB3 -0.41 0.01 0.03 -0.04 1.79 1.37 1ibmJ1 LYS 55 HG2 0.02 0.16 -0.38 -0.04 1.46 1.22 1ibmJ1 LYS 55 HG3 -0.68 0.05 0.07 -0.04 1.46 0.85 1ibmJ1 LYS 55 HD2 -0.22 -0.07 0.04 -0.04 1.69 1.40 1ibmJ1 LYS 55 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.54 1ibmJ1 LYS 55 HE2 0.05 0.05 -0.03 -0.04 2.99 3.02 1ibmJ1 LYS 55 HE3 -0.42 0.00 0.01 -0.04 2.99 2.54 1ibmJ1 HIS 56 H -0.27 0.12 0.17 -0.55 8.41 7.89 1ibmJ1 HIS 56 HA -0.01 0.02 0.33 -0.75 4.63 4.22 1ibmJ1 HIS 56 HB2 0.01 0.38 -0.04 -0.04 3.26 3.58 1ibmJ1 HIS 56 HB3 -0.00 -0.10 0.19 -0.04 3.20 3.25 1ibmJ1 HIS 56 HD2 0.08 0.48 -0.05 -0.04 6.97 7.44 1ibmJ1 HIS 56 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 1ibmJ1 LYS 57 H -0.04 0.01 -0.35 -0.55 8.42 7.48 1ibmJ1 LYS 57 HA -0.00 0.07 0.19 -0.75 4.32 3.82 1ibmJ1 LYS 57 HB2 -0.02 0.06 0.00 -0.04 1.87 1.87 1ibmJ1 LYS 57 HB3 -0.04 0.00 0.06 -0.04 1.79 1.77 1ibmJ1 LYS 57 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.34 1ibmJ1 LYS 57 HG3 -0.02 -0.07 -0.11 -0.04 1.46 1.20 1ibmJ1 LYS 57 HD2 -0.02 0.04 -0.13 -0.04 1.69 1.54 1ibmJ1 LYS 57 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 1ibmJ1 LYS 57 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1ibmJ1 LYS 57 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.87 1ibmJ1 ASP 58 H 0.02 0.07 -0.64 -0.55 8.40 7.31 1ibmJ1 ASP 58 HA -0.01 0.20 0.88 -0.75 4.63 4.94 1ibmJ1 ASP 58 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 1ibmJ1 ASP 58 HB3 -0.00 0.03 0.20 -0.04 2.70 2.89 1ibmJ1 SER 59 H 0.01 0.17 -0.19 -0.55 8.46 7.91 1ibmJ1 SER 59 HA -0.02 0.14 0.68 -0.75 4.49 4.53 1ibmJ1 SER 59 HB2 0.00 -0.30 0.28 -0.04 3.95 3.88 1ibmJ1 SER 59 HB3 -0.03 0.06 0.07 -0.04 3.93 3.98 1ibmJ1 ARG 60 H -0.04 -0.15 0.22 -0.55 8.46 7.94 1ibmJ1 ARG 60 HA -0.09 0.25 0.31 -0.75 4.34 4.06 1ibmJ1 ARG 60 HB2 -0.14 0.23 -0.38 -0.04 1.90 1.57 1ibmJ1 ARG 60 HB3 -0.29 -0.11 0.09 -0.04 1.80 1.46 1ibmJ1 ARG 60 HG2 -0.09 0.01 -0.18 -0.04 1.67 1.37 1ibmJ1 ARG 60 HG3 -0.10 -0.01 -0.21 -0.04 1.67 1.31 1ibmJ1 ARG 60 HD2 -0.05 -0.20 -0.04 -0.04 3.22 2.89 1ibmJ1 ARG 60 HD3 -0.04 0.03 -0.25 -0.04 3.22 2.92 1ibmJ1 GLU 61 H -0.28 0.06 0.17 -0.55 8.60 8.00 1ibmJ1 GLU 61 HA -0.24 -0.07 0.45 -0.75 4.29 3.67 1ibmJ1 GLU 61 HB2 -0.16 -0.07 -0.01 -0.04 2.09 1.81 1ibmJ1 GLU 61 HB3 -0.24 0.44 0.59 -0.04 1.99 2.75 1ibmJ1 GLU 61 HG2 -0.60 0.08 -0.36 -0.04 2.34 1.42 1ibmJ1 GLU 61 HG3 -0.21 -0.08 0.05 -0.04 2.34 2.06 1ibmJ1 HIS 62 H -0.19 0.07 0.18 -0.55 8.41 7.92 1ibmJ1 HIS 62 HA -0.22 0.44 1.11 -0.75 4.63 5.21 1ibmJ1 HIS 62 HB2 -0.07 -0.05 0.11 -0.04 3.26 3.21 1ibmJ1 HIS 62 HB3 -0.03 -0.02 -0.05 -0.04 3.20 3.06 1ibmJ1 HIS 62 HD2 -0.02 0.27 -0.11 -0.04 6.97 7.06 1ibmJ1 HIS 62 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.63 1ibmJ1 PHE 63 H 0.24 0.50 0.39 -0.55 8.34 8.92 1ibmJ1 PHE 63 HA 0.07 0.09 0.89 -0.75 4.62 4.92 1ibmJ1 PHE 63 HB2 0.15 -0.04 0.16 -0.04 3.15 3.37 1ibmJ1 PHE 63 HB3 -0.04 0.08 0.04 -0.04 3.06 3.10 1ibmJ1 PHE 63 HD2 0.01 -0.03 0.03 -0.04 7.28 7.24 1ibmJ1 PHE 63 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1ibmJ1 PHE 63 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1ibmJ1 GLU 64 H 0.20 0.09 0.15 -0.55 8.60 8.50 1ibmJ1 GLU 64 HA 0.20 0.41 1.12 -0.75 4.29 5.27 1ibmJ1 GLU 64 HB2 0.02 -0.14 0.09 -0.04 2.09 2.03 1ibmJ1 GLU 64 HB3 0.05 -0.00 -0.04 -0.04 1.99 1.95 1ibmJ1 GLU 64 HG2 0.07 0.02 0.05 -0.04 2.34 2.45 1ibmJ1 GLU 64 HG3 0.02 -0.07 -0.03 -0.04 2.34 2.22 1ibmJ1 LEU 65 H 0.01 -0.05 0.07 -0.55 8.37 7.86 1ibmJ1 LEU 65 HA -0.12 0.07 0.41 -0.75 4.35 3.95 1ibmJ1 LEU 65 HB2 0.17 0.20 -0.18 -0.04 1.64 1.78 1ibmJ1 LEU 65 HB3 -0.01 -0.06 0.22 -0.04 1.64 1.75 1ibmJ1 LEU 65 HG -0.32 0.02 0.11 -0.04 1.64 1.41 1ibmJ1 LEU 65 HD13 -0.09 0.00 0.01 -0.04 0.93 0.81 1ibmJ1 LEU 65 HD23 -0.90 0.00 -0.12 -0.04 0.89 -0.17 1ibmJ1 ARG 66 H -0.07 0.12 0.11 -0.55 8.46 8.07 1ibmJ1 ARG 66 HA -0.14 -0.00 0.36 -0.75 4.34 3.80 1ibmJ1 ARG 66 HB2 -0.07 0.04 0.19 -0.04 1.90 2.02 1ibmJ1 ARG 66 HB3 -0.46 0.04 -0.05 -0.04 1.80 1.29 1ibmJ1 ARG 66 HG2 -0.09 -0.01 -0.00 -0.04 1.67 1.53 1ibmJ1 ARG 66 HG3 -0.04 -0.08 0.09 -0.04 1.67 1.60 1ibmJ1 ARG 66 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1ibmJ1 ARG 66 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 1ibmJ1 THR 67 H -0.09 0.36 0.20 -0.55 8.28 8.20 1ibmJ1 THR 67 HA 0.24 0.11 0.70 -0.75 4.39 4.69 1ibmJ1 THR 67 HB 0.04 0.04 0.32 -0.04 4.32 4.67 1ibmJ1 THR 67 HG23 0.13 0.00 -0.11 -0.04 1.22 1.20 1ibmJ1 HIS 68 H 0.20 0.42 0.24 -0.55 8.41 8.73 1ibmJ1 HIS 68 HA 0.07 0.05 0.55 -0.75 4.63 4.54 1ibmJ1 HIS 68 HB2 0.10 -0.08 -0.06 -0.04 3.26 3.18 1ibmJ1 HIS 68 HB3 0.07 0.08 0.00 -0.04 3.20 3.32 1ibmJ1 HIS 68 HD2 0.15 0.05 -0.44 -0.04 6.97 6.68 1ibmJ1 HIS 68 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1ibmJ1 ASN 69 H 0.15 0.26 0.21 -0.55 8.53 8.61 1ibmJ1 ASN 69 HA 0.07 0.13 0.95 -0.75 4.76 5.15 1ibmJ1 ASN 69 HB2 0.05 0.28 -0.01 -0.04 2.88 3.16 1ibmJ1 ASN 69 HB3 0.04 -0.06 0.04 -0.04 2.79 2.77 1ibmJ1 ASN 69 HD21 0.03 -0.13 -0.08 -0.04 7.03 6.80 1ibmJ1 ASN 69 HD22 0.03 0.66 0.08 -0.04 7.74 8.48 1ibmJ1 ARG 70 H 0.04 0.31 0.30 -0.55 8.46 8.56 1ibmJ1 ARG 70 HA 0.03 0.35 0.69 -0.75 4.34 4.66 1ibmJ1 ARG 70 HB2 0.02 -0.06 -0.03 -0.04 1.90 1.79 1ibmJ1 ARG 70 HB3 0.02 -0.05 -0.10 -0.04 1.80 1.63 1ibmJ1 ARG 70 HG2 0.05 -0.01 -0.64 -0.04 1.67 1.04 1ibmJ1 ARG 70 HG3 0.02 -0.26 -0.25 -0.04 1.67 1.14 1ibmJ1 ARG 70 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 1ibmJ1 ARG 70 HD3 0.04 0.42 0.36 -0.04 3.22 4.00 1ibmJ1 LEU 71 H 0.02 0.53 0.21 -0.55 8.37 8.58 1ibmJ1 LEU 71 HA 0.01 0.22 1.20 -0.75 4.35 5.03 1ibmJ1 LEU 71 HB2 0.01 0.06 -0.05 -0.04 1.64 1.62 1ibmJ1 LEU 71 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 1ibmJ1 LEU 71 HG 0.01 -0.03 -0.03 -0.04 1.64 1.54 1ibmJ1 LEU 71 HD13 0.01 -0.16 -0.01 -0.04 0.93 0.72 1ibmJ1 LEU 71 HD23 0.01 0.05 0.11 -0.04 0.89 1.02 1ibmJ1 VAL 72 H 0.01 0.27 0.27 -0.55 8.24 8.23 1ibmJ1 VAL 72 HA 0.00 0.30 0.85 -0.75 4.13 4.54 1ibmJ1 VAL 72 HB 0.00 -0.15 0.18 -0.04 2.12 2.11 1ibmJ1 VAL 72 HG13 0.00 0.00 -0.31 -0.04 0.97 0.62 1ibmJ1 VAL 72 HG23 0.00 0.00 -0.27 -0.04 0.95 0.64 1ibmJ1 ASP 73 H 0.00 0.00 0.29 -0.55 8.40 8.15 1ibmJ1 ASP 73 HA 0.00 0.28 0.51 -0.75 4.63 4.67 1ibmJ1 ASP 73 HB2 0.00 0.10 -0.40 -0.04 2.71 2.37 1ibmJ1 ASP 73 HB3 0.00 0.01 0.18 -0.04 2.70 2.85 1ibmJ1 ILE 74 H 0.00 0.23 0.22 -0.55 8.25 8.15 1ibmJ1 ILE 74 HA 0.00 0.11 1.00 -0.75 4.18 4.54 1ibmJ1 ILE 74 HB 0.00 -0.03 0.09 -0.04 1.89 1.91 1ibmJ1 ILE 74 HG12 0.00 0.07 -0.14 -0.04 1.49 1.38 1ibmJ1 ILE 74 HG13 0.00 -0.14 -0.21 -0.04 1.21 0.82 1ibmJ1 ILE 74 HG23 -0.00 0.02 -0.20 -0.04 0.93 0.71 1ibmJ1 ILE 74 HD13 -0.00 0.03 -0.06 -0.04 0.88 0.81 1ibmJ1 ILE 75 H 0.00 0.10 0.14 -0.55 8.25 7.94 1ibmJ1 ILE 75 HA 0.00 0.53 0.73 -0.75 4.18 4.69 1ibmJ1 ILE 75 HB 0.00 -0.04 0.04 -0.04 1.89 1.85 1ibmJ1 ILE 75 HG12 0.00 0.05 -0.06 -0.04 1.49 1.43 1ibmJ1 ILE 75 HG13 0.00 -0.05 -0.14 -0.04 1.21 0.98 1ibmJ1 ILE 75 HG23 0.00 0.03 0.07 -0.04 0.93 0.98 1ibmJ1 ILE 75 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1ibmJ1 ASN 76 H 0.00 0.18 0.15 -0.55 8.53 8.31 1ibmJ1 ASN 76 HA 0.00 0.06 0.36 -0.75 4.76 4.43 1ibmJ1 ASN 76 HB2 0.00 0.05 0.19 -0.04 2.88 3.08 1ibmJ1 ASN 76 HB3 0.00 0.03 0.11 -0.04 2.79 2.88 1ibmJ1 ASN 76 HD21 0.00 0.00 -0.00 -0.04 7.03 6.99 1ibmJ1 ASN 76 HD22 0.00 0.05 0.05 -0.04 7.74 7.80 1ibmJ1 PRO 77 HA -0.00 -0.01 0.58 -0.51 4.44 4.50 1ibmJ1 PRO 77 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 1ibmJ1 PRO 77 HB3 -0.00 0.08 -0.06 -0.04 2.02 2.00 1ibmJ1 PRO 77 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 1ibmJ1 PRO 77 HG3 -0.00 0.12 0.04 -0.04 2.03 2.15 1ibmJ1 PRO 77 HD2 0.00 0.03 0.22 -0.04 3.68 3.88 1ibmJ1 PRO 77 HD3 0.00 0.23 0.02 -0.04 3.65 3.86 1ibmJ1 ASN 78 H -0.00 0.00 0.17 -0.55 8.53 8.16 1ibmJ1 ASN 78 HA -0.00 0.30 0.90 -0.75 4.76 5.21 1ibmJ1 ASN 78 HB2 -0.00 -0.12 0.20 -0.04 2.88 2.92 1ibmJ1 ASN 78 HB3 -0.00 -0.13 0.26 -0.04 2.79 2.88 1ibmJ1 ASN 78 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1ibmJ1 ASN 78 HD22 -0.00 0.70 0.55 -0.04 7.74 8.94 1ibmJ1 ARG 79 H -0.00 0.19 0.20 -0.55 8.46 8.29 1ibmJ1 ARG 79 HA -0.00 0.00 0.63 -0.75 4.34 4.21 1ibmJ1 ARG 79 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 1ibmJ1 ARG 79 HB3 -0.00 0.06 0.01 -0.04 1.80 1.83 1ibmJ1 ARG 79 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.53 1ibmJ1 ARG 79 HG3 -0.00 0.03 0.01 -0.04 1.67 1.67 1ibmJ1 ARG 79 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 1ibmJ1 ARG 79 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.20 1ibmJ1 LYS 80 H -0.00 0.07 0.09 -0.55 8.42 8.03 1ibmJ1 LYS 80 HA -0.00 0.15 0.47 -0.75 4.32 4.19 1ibmJ1 LYS 80 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 1ibmJ1 LYS 80 HB3 -0.00 0.10 0.17 -0.04 1.79 2.02 1ibmJ1 LYS 80 HG2 -0.00 0.08 0.01 -0.04 1.46 1.51 1ibmJ1 LYS 80 HG3 -0.00 -0.06 -0.13 -0.04 1.46 1.22 1ibmJ1 LYS 80 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1ibmJ1 LYS 80 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.71 1ibmJ1 LYS 80 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 1ibmJ1 LYS 80 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1ibmJ1 THR 81 H -0.00 0.00 -0.34 -0.55 8.28 7.39 1ibmJ1 THR 81 HA -0.00 0.04 0.30 -0.75 4.39 3.98 1ibmJ1 THR 81 HB -0.00 -0.06 0.12 -0.04 4.32 4.35 1ibmJ1 THR 81 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.13 1ibmJ1 ILE 82 H -0.00 0.36 -0.16 -0.55 8.25 7.90 1ibmJ1 ILE 82 HA -0.00 0.02 0.14 -0.75 4.18 3.59 1ibmJ1 ILE 82 HB -0.00 0.09 0.01 -0.04 1.89 1.94 1ibmJ1 ILE 82 HG12 -0.00 -0.03 -0.02 -0.04 1.49 1.40 1ibmJ1 ILE 82 HG13 -0.00 -0.04 0.07 -0.04 1.21 1.19 1ibmJ1 ILE 82 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1ibmJ1 ILE 82 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1ibmJ1 GLU 83 H -0.00 -0.01 -2.05 -0.55 8.60 5.98 1ibmJ1 GLU 83 HA -0.00 0.11 0.62 -0.75 4.29 4.26 1ibmJ1 GLU 83 HB2 -0.00 0.39 0.17 -0.04 2.09 2.61 1ibmJ1 GLU 83 HB3 -0.00 0.23 0.16 -0.04 1.99 2.33 1ibmJ1 GLU 83 HG2 -0.00 -0.02 -0.15 -0.04 2.34 2.13 1ibmJ1 GLU 83 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1ibmJ1 GLN 84 H -0.00 0.49 0.15 -0.55 8.47 8.56 1ibmJ1 GLN 84 HA -0.00 0.11 0.52 -0.75 4.36 4.23 1ibmJ1 GLN 84 HB2 -0.00 -0.01 0.07 -0.04 2.15 2.17 1ibmJ1 GLN 84 HB3 -0.00 -0.04 -0.05 -0.04 2.02 1.89 1ibmJ1 GLN 84 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 1ibmJ1 GLN 84 HG3 -0.00 0.16 0.12 -0.04 2.39 2.63 1ibmJ1 GLN 84 HE21 -0.00 0.12 0.06 -0.04 6.97 7.11 1ibmJ1 GLN 84 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.58 1ibmJ1 LEU 85 H -0.00 0.41 -0.10 -0.55 8.37 8.13 1ibmJ1 LEU 85 HA -0.00 0.03 0.31 -0.75 4.35 3.94 1ibmJ1 LEU 85 HB2 -0.00 0.03 -0.06 -0.04 1.64 1.56 1ibmJ1 LEU 85 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1ibmJ1 LEU 85 HG -0.00 0.11 -0.06 -0.04 1.64 1.65 1ibmJ1 LEU 85 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1ibmJ1 LEU 85 HD23 -0.00 -0.05 -0.11 -0.04 0.89 0.68 1ibmJ1 MET 86 H -0.00 0.26 -1.43 -0.55 8.47 6.75 1ibmJ1 MET 86 HA -0.00 0.13 0.74 -0.75 4.52 4.64 1ibmJ1 MET 86 HB2 -0.00 0.18 -0.09 -0.04 2.15 2.19 1ibmJ1 MET 86 HB3 -0.00 0.07 0.00 -0.04 2.03 2.05 1ibmJ1 MET 86 HG2 -0.00 -0.05 0.02 -0.04 2.63 2.56 1ibmJ1 MET 86 HG3 -0.00 -0.08 -0.04 -0.04 2.56 2.40 1ibmJ1 MET 86 HE3 -0.00 -0.01 0.09 -0.04 2.10 2.14 1ibmJ1 THR 87 H -0.00 0.27 -0.10 -0.55 8.28 7.90 1ibmJ1 THR 87 HA -0.01 -0.01 0.47 -0.75 4.39 4.10 1ibmJ1 THR 87 HB -0.00 0.00 0.11 -0.04 4.32 4.38 1ibmJ1 THR 87 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 1ibmJ1 LEU 88 H -0.01 -0.02 0.09 -0.55 8.37 7.88 1ibmJ1 LEU 88 HA -0.01 0.18 0.61 -0.75 4.35 4.38 1ibmJ1 LEU 88 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1ibmJ1 LEU 88 HB3 -0.01 -0.03 0.16 -0.04 1.64 1.72 1ibmJ1 LEU 88 HG -0.00 -0.02 -0.37 -0.04 1.64 1.20 1ibmJ1 LEU 88 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.85 1ibmJ1 LEU 88 HD23 -0.00 0.03 0.17 -0.04 0.89 1.04 1ibmJ1 ASP 89 H -0.01 -0.04 0.09 -0.55 8.40 7.90 1ibmJ1 ASP 89 HA -0.01 0.06 0.46 -0.75 4.63 4.39 1ibmJ1 ASP 89 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 1ibmJ1 ASP 89 HB3 -0.01 0.04 0.03 -0.04 2.70 2.72 1ibmJ1 LEU 90 H -0.01 0.05 0.19 -0.55 8.37 8.05 1ibmJ1 LEU 90 HA -0.01 0.17 0.66 -0.75 4.35 4.42 1ibmJ1 LEU 90 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.56 1ibmJ1 LEU 90 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1ibmJ1 LEU 90 HG -0.01 0.09 -0.61 -0.04 1.64 1.07 1ibmJ1 LEU 90 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1ibmJ1 LEU 90 HD23 -0.01 0.03 0.03 -0.04 0.89 0.91 1ibmJ1 PRO 91 HA -0.01 0.07 0.59 -0.51 4.44 4.58 1ibmJ1 PRO 91 HB2 -0.02 -0.15 0.03 -0.04 2.28 2.10 1ibmJ1 PRO 91 HB3 -0.02 0.07 0.17 -0.04 2.02 2.20 1ibmJ1 PRO 91 HG2 -0.02 0.07 0.08 -0.04 2.03 2.12 1ibmJ1 PRO 91 HG3 -0.02 0.05 0.13 -0.04 2.03 2.15 1ibmJ1 PRO 91 HD2 -0.01 -0.58 0.33 -0.04 3.68 3.38 1ibmJ1 PRO 91 HD3 -0.01 0.24 0.17 -0.04 3.65 4.01 1ibmJ1 THR 92 H -0.01 0.00 0.25 -0.55 8.28 7.97 1ibmJ1 THR 92 HA -0.02 0.30 0.89 -0.75 4.39 4.81 1ibmJ1 THR 92 HB -0.01 -0.08 0.11 -0.04 4.32 4.30 1ibmJ1 THR 92 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 1ibmJ1 GLY 93 H -0.02 -0.07 0.17 -0.55 8.43 7.97 1ibmJ1 GLY 93 HA2 -0.04 0.19 0.54 -0.51 4.01 4.19 1ibmJ1 GLY 93 HA3 -0.01 -0.10 0.36 -0.51 4.01 3.75 1ibmJ1 VAL 94 H -0.03 -0.09 -0.37 -0.55 8.24 7.20 1ibmJ1 VAL 94 HA -0.05 0.03 0.39 -0.75 4.13 3.75 1ibmJ1 VAL 94 HB -0.03 0.09 -0.18 -0.04 2.12 1.96 1ibmJ1 VAL 94 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1ibmJ1 VAL 94 HG23 -0.02 -0.06 -0.19 -0.04 0.95 0.64 1ibmJ1 GLU 95 H -0.04 0.15 0.01 -0.55 8.60 8.17 1ibmJ1 GLU 95 HA -0.04 0.05 0.57 -0.75 4.29 4.11 1ibmJ1 GLU 95 HB2 -0.09 0.13 -0.14 -0.04 2.09 1.95 1ibmJ1 GLU 95 HB3 -0.09 0.11 0.12 -0.04 1.99 2.09 1ibmJ1 GLU 95 HG2 -0.04 -0.00 0.06 -0.04 2.34 2.32 1ibmJ1 GLU 95 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.23 1ibmJ1 ILE 96 H -0.02 0.14 0.13 -0.55 8.25 7.95 1ibmJ1 ILE 96 HA -0.01 0.26 1.02 -0.75 4.18 4.70 1ibmJ1 ILE 96 HB -0.01 0.03 -0.04 -0.04 1.89 1.83 1ibmJ1 ILE 96 HG12 -0.01 -0.05 -0.15 -0.04 1.49 1.24 1ibmJ1 ILE 96 HG13 -0.02 -0.04 -0.06 -0.04 1.21 1.06 1ibmJ1 ILE 96 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1ibmJ1 ILE 96 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 1ibmJ1 GLU 97 H -0.01 0.38 0.21 -0.55 8.60 8.63 1ibmJ1 GLU 97 HA -0.01 0.08 0.67 -0.75 4.29 4.28 1ibmJ1 GLU 97 HB2 -0.01 0.06 -0.16 -0.04 2.09 1.94 1ibmJ1 GLU 97 HB3 -0.00 0.01 0.14 -0.04 1.99 2.10 1ibmJ1 GLU 97 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 1ibmJ1 GLU 97 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1ibmJ1 ILE 98 H -0.00 0.28 0.21 -0.55 8.25 8.18 1ibmJ1 ILE 98 HA -0.00 0.36 0.97 -0.75 4.18 4.75 1ibmJ1 ILE 98 HB -0.00 -0.01 -0.01 -0.04 1.89 1.82 1ibmJ1 ILE 98 HG12 -0.00 -0.07 0.19 -0.04 1.49 1.56 1ibmJ1 ILE 98 HG13 -0.00 -0.15 -0.58 -0.04 1.21 0.43 1ibmJ1 ILE 98 HG23 -0.00 0.05 -0.23 -0.04 0.93 0.70 1ibmJ1 ILE 98 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.75 1ibmJ1 LYS 99 H 0.00 0.60 0.29 -0.55 8.42 8.76 1ibmJ1 LYS 99 HA -0.00 0.05 0.48 -0.75 4.32 4.09 1ibmJ1 LYS 99 HB2 0.00 0.10 -0.16 -0.04 1.87 1.77 1ibmJ1 LYS 99 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.68 1ibmJ1 LYS 99 HG2 0.00 0.12 0.05 -0.04 1.46 1.59 1ibmJ1 LYS 99 HG3 -0.00 -0.01 0.13 -0.04 1.46 1.53 1ibmJ1 LYS 99 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 1ibmJ1 LYS 99 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 1ibmJ1 LYS 99 HE2 0.00 0.00 0.02 -0.04 2.99 2.96 1ibmJ1 LYS 99 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.89 1ibmJ1 THR 100 H 0.00 0.15 0.08 -0.55 8.28 7.97 1ibmJ1 THR 100 HA 0.00 0.02 0.77 -0.75 4.39 4.43