============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 7 1.000 1.556 -12.311 -2.172 -99.200 -91.000 TYR 18 0.840 -1.816 14.680 6.358 -99.200 -91.000 TRP 22 1.040 -8.922 5.396 -1.328 -99.200 -91.000 TRP6 22 1.020 -8.140 3.528 -0.144 -99.200 -91.000 TYR 23 0.840 -0.837 8.094 -2.751 -99.200 -91.000 TYR 32 0.840 4.084 -13.789 2.539 -99.200 -91.000 HIS 40 0.900 8.459 4.080 -0.530 -99.200 -91.000 PHE 41 1.000 0.647 5.168 2.970 -99.200 -91.000 TRP 44 1.040 2.911 8.626 4.129 -99.200 -91.000 TRP6 44 1.020 1.063 8.186 5.478 -99.200 -91.000 HIS 46 0.900 2.550 11.800 8.047 -99.200 -91.000 TYR 48 0.840 8.609 9.470 2.589 -99.200 -91.000 TRP 51 1.040 5.942 -2.806 7.882 -99.200 -91.000 TRP6 51 1.020 6.315 -4.867 6.810 -99.200 -91.000 TYR 53 0.840 -2.809 -5.570 10.103 -99.200 -91.000 TRP 54 1.040 -3.967 -9.285 3.334 -99.200 -91.000 TRP6 54 1.020 -2.145 -9.179 1.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtfA12 ASN 7 H 0.01 0.08 0.05 -0.55 8.53 8.13 2jtfA12 ASN 7 HA 0.03 -0.02 0.22 -0.75 4.76 4.24 2jtfA12 ASN 7 HB2 0.02 -0.02 0.05 -0.04 2.88 2.90 2jtfA12 ASN 7 HB3 0.02 -0.06 0.06 -0.04 2.79 2.77 2jtfA12 ASN 7 HD21 0.05 -0.01 0.09 -0.04 7.03 7.12 2jtfA12 ASN 7 HD22 0.06 0.01 0.00 -0.04 7.74 7.76 2jtfA12 ARG 8 H 0.02 0.08 -0.01 -0.55 8.46 7.99 2jtfA12 ARG 8 HA 0.05 0.27 0.96 -0.75 4.34 4.87 2jtfA12 ARG 8 HB2 0.01 -0.07 0.18 -0.04 1.90 1.98 2jtfA12 ARG 8 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 2jtfA12 ARG 8 HG2 0.03 -0.09 -0.22 -0.04 1.67 1.35 2jtfA12 ARG 8 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 2jtfA12 ARG 8 HD2 0.03 0.00 -0.00 -0.04 3.22 3.21 2jtfA12 ARG 8 HD3 0.07 0.20 -0.03 -0.04 3.22 3.42 2jtfA12 PRO 9 HA 0.01 0.13 0.63 -0.51 4.44 4.71 2jtfA12 PRO 9 HB2 0.01 -0.08 -0.00 -0.04 2.28 2.16 2jtfA12 PRO 9 HB3 0.01 0.03 -0.05 -0.04 2.02 1.96 2jtfA12 PRO 9 HG2 0.03 0.04 -0.37 -0.04 2.03 1.69 2jtfA12 PRO 9 HG3 0.01 0.04 -0.08 -0.04 2.03 1.96 2jtfA12 PRO 9 HD2 0.07 0.09 -0.08 -0.04 3.68 3.71 2jtfA12 PRO 9 HD3 0.05 0.36 -0.31 -0.04 3.65 3.70 2jtfA12 GLY 10 H 0.02 0.34 0.03 -0.55 8.43 8.27 2jtfA12 GLY 10 HA2 0.05 0.16 0.25 -0.51 4.01 3.96 2jtfA12 GLY 10 HA3 0.03 0.16 -0.25 -0.51 4.01 3.44 2jtfA12 ILE 11 H 0.09 0.30 0.33 -0.55 8.25 8.41 2jtfA12 ILE 11 HA 0.10 0.13 0.59 -0.75 4.18 4.24 2jtfA12 ILE 11 HB 0.19 -0.04 0.24 -0.04 1.89 2.24 2jtfA12 ILE 11 HG12 0.16 0.02 0.02 -0.04 1.49 1.66 2jtfA12 ILE 11 HG13 0.16 0.15 -0.03 -0.04 1.21 1.46 2jtfA12 ILE 11 HG23 0.44 -0.01 -0.05 -0.04 0.93 1.27 2jtfA12 ILE 11 HD13 0.42 -0.01 -0.08 -0.04 0.88 1.17 2jtfA12 THR 12 H 0.07 0.60 0.46 -0.55 8.28 8.86 2jtfA12 THR 12 HA 0.06 0.12 0.57 -0.75 4.39 4.39 2jtfA12 THR 12 HB 0.04 -0.09 0.16 -0.04 4.32 4.39 2jtfA12 THR 12 HG23 0.03 0.00 0.10 -0.04 1.22 1.31 2jtfA12 PHE 13 H 0.19 0.04 -0.29 -0.55 8.34 7.72 2jtfA12 PHE 13 HA 0.16 -0.03 0.17 -0.75 4.62 4.16 2jtfA12 PHE 13 HB2 0.02 -0.00 -0.19 -0.04 3.15 2.93 2jtfA12 PHE 13 HB3 0.01 0.24 0.05 -0.04 3.06 3.31 2jtfA12 PHE 13 HD2 0.16 0.01 0.02 -0.04 7.28 7.43 2jtfA12 PHE 13 HE2 0.16 -0.03 0.02 -0.04 7.38 7.49 2jtfA12 PHE 13 HZ -0.54 -0.01 0.01 -0.04 7.32 6.74 2jtfA12 GLU 14 H 0.05 0.01 -0.46 -0.55 8.60 7.66 2jtfA12 GLU 14 HA -0.09 0.20 0.94 -0.75 4.29 4.59 2jtfA12 GLU 14 HB2 0.01 -0.06 -0.05 -0.04 2.09 1.95 2jtfA12 GLU 14 HB3 -0.02 0.08 -0.19 -0.04 1.99 1.82 2jtfA12 GLU 14 HG2 0.05 0.09 -0.23 -0.04 2.34 2.21 2jtfA12 GLU 14 HG3 0.01 0.00 -0.07 -0.04 2.34 2.25 2jtfA12 ILE 15 H -0.08 0.20 0.07 -0.55 8.25 7.89 2jtfA12 ILE 15 HA -0.08 0.15 0.50 -0.75 4.18 3.99 2jtfA12 ILE 15 HB -0.05 -0.01 0.17 -0.04 1.89 1.95 2jtfA12 ILE 15 HG12 -0.08 -0.07 -0.35 -0.04 1.49 0.95 2jtfA12 ILE 15 HG13 -0.09 -0.04 -0.08 -0.04 1.21 0.96 2jtfA12 ILE 15 HG23 -0.05 0.02 -0.12 -0.04 0.93 0.73 2jtfA12 ILE 15 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 2jtfA12 GLY 16 H -0.07 0.56 0.40 -0.55 8.43 8.78 2jtfA12 GLY 16 HA2 -0.07 0.01 0.38 -0.51 4.01 3.82 2jtfA12 GLY 16 HA3 -0.05 0.18 0.89 -0.51 4.01 4.52 2jtfA12 ALA 17 H -0.04 0.38 -0.03 -0.55 8.40 8.17 2jtfA12 ALA 17 HA -0.03 0.19 0.82 -0.75 4.34 4.57 2jtfA12 ALA 17 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 2jtfA12 ARG 18 H -0.02 0.09 0.23 -0.55 8.46 8.21 2jtfA12 ARG 18 HA -0.07 0.28 0.85 -0.75 4.34 4.65 2jtfA12 ARG 18 HB2 -0.02 -0.09 0.10 -0.04 1.90 1.85 2jtfA12 ARG 18 HB3 -0.04 0.09 0.18 -0.04 1.80 1.98 2jtfA12 ARG 18 HG2 -0.04 0.01 -0.02 -0.04 1.67 1.58 2jtfA12 ARG 18 HG3 -0.07 0.08 -0.14 -0.04 1.67 1.50 2jtfA12 ARG 18 HD2 -0.04 -0.12 -0.00 -0.04 3.22 3.01 2jtfA12 ARG 18 HD3 -0.02 -0.03 0.06 -0.04 3.22 3.18 2jtfA12 LEU 19 H -0.06 0.89 0.32 -0.55 8.37 8.97 2jtfA12 LEU 19 HA 0.03 0.01 -0.39 -0.75 4.35 3.25 2jtfA12 LEU 19 HB2 0.04 0.04 -0.04 -0.04 1.64 1.64 2jtfA12 LEU 19 HB3 0.04 -0.08 -0.02 -0.04 1.64 1.54 2jtfA12 LEU 19 HG -0.10 -0.02 -0.58 -0.04 1.64 0.90 2jtfA12 LEU 19 HD13 -0.18 0.01 -0.43 -0.04 0.93 0.28 2jtfA12 LEU 19 HD23 -0.10 -0.00 -0.25 -0.04 0.89 0.50 2jtfA12 GLU 20 H 0.09 0.41 0.15 -0.55 8.60 8.71 2jtfA12 GLU 20 HA 0.14 0.21 0.74 -0.75 4.29 4.63 2jtfA12 GLU 20 HB2 0.10 0.17 -0.17 -0.04 2.09 2.15 2jtfA12 GLU 20 HB3 0.17 -0.09 0.16 -0.04 1.99 2.18 2jtfA12 GLU 20 HG2 0.08 -0.00 -0.14 -0.04 2.34 2.24 2jtfA12 GLU 20 HG3 0.58 -0.01 -0.25 -0.04 2.34 2.62 2jtfA12 ALA 21 H 0.21 0.65 0.29 -0.55 8.40 9.01 2jtfA12 ALA 21 HA 0.13 0.37 0.97 -0.75 4.34 5.05 2jtfA12 ALA 21 HB3 -0.32 -0.03 -0.05 -0.04 1.41 0.97 2jtfA12 LEU 22 H -0.27 0.54 0.22 -0.55 8.37 8.31 2jtfA12 LEU 22 HA -0.67 0.49 0.79 -0.75 4.35 4.21 2jtfA12 LEU 22 HB2 -2.95 -0.01 -0.07 -0.04 1.64 -1.43 2jtfA12 LEU 22 HB3 -0.73 -0.03 0.22 -0.04 1.64 1.06 2jtfA12 LEU 22 HG -1.19 -0.05 -0.28 -0.04 1.64 0.09 2jtfA12 LEU 22 HD13 -0.32 0.02 -0.04 -0.04 0.93 0.55 2jtfA12 LEU 22 HD23 -0.30 0.04 -0.23 -0.04 0.89 0.35 2jtfA12 ASP 23 H -0.39 0.55 0.23 -0.55 8.40 8.25 2jtfA12 ASP 23 HA -0.35 0.29 1.05 -0.75 4.63 4.86 2jtfA12 ASP 23 HB2 0.06 -0.02 0.12 -0.04 2.71 2.83 2jtfA12 ASP 23 HB3 0.20 0.05 0.01 -0.04 2.70 2.92 2jtfA12 TYR 24 H 0.71 0.20 0.16 -0.55 8.29 8.80 2jtfA12 TYR 24 HA 0.05 0.10 0.29 -0.75 4.56 4.25 2jtfA12 TYR 24 HB2 0.02 0.03 0.14 -0.04 3.06 3.21 2jtfA12 TYR 24 HB3 0.22 0.00 0.11 -0.04 2.98 3.27 2jtfA12 TYR 24 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.98 2jtfA12 TYR 24 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 2jtfA12 LEU 25 H 0.12 0.02 -0.43 -0.55 8.37 7.54 2jtfA12 LEU 25 HA -0.06 0.13 0.52 -0.75 4.35 4.19 2jtfA12 LEU 25 HB2 -0.03 -0.07 -0.02 -0.04 1.64 1.47 2jtfA12 LEU 25 HB3 -0.03 0.05 -0.01 -0.04 1.64 1.60 2jtfA12 LEU 25 HG 0.10 0.04 0.00 -0.04 1.64 1.74 2jtfA12 LEU 25 HD13 0.08 0.01 0.00 -0.04 0.93 0.99 2jtfA12 LEU 25 HD23 0.30 -0.02 -0.07 -0.04 0.89 1.06 2jtfA12 GLN 26 H -0.15 0.54 -0.22 -0.55 8.47 8.09 2jtfA12 GLN 26 HA -0.21 0.07 0.26 -0.75 4.36 3.72 2jtfA12 GLN 26 HB2 -0.10 0.15 -0.12 -0.04 2.15 2.03 2jtfA12 GLN 26 HB3 -0.07 -0.05 0.23 -0.04 2.02 2.09 2jtfA12 GLN 26 HG2 -0.08 -0.03 -0.02 -0.04 2.40 2.22 2jtfA12 GLN 26 HG3 -0.10 -0.02 -0.02 -0.04 2.39 2.20 2jtfA12 GLN 26 HE21 -0.15 0.02 -0.13 -0.04 6.97 6.67 2jtfA12 GLN 26 HE22 -0.17 -0.04 -0.04 -0.04 7.69 7.39 2jtfA12 LYS 27 H -0.33 0.22 0.05 -0.55 8.42 7.81 2jtfA12 LYS 27 HA -0.09 0.27 1.03 -0.75 4.32 4.77 2jtfA12 LYS 27 HB2 -0.87 -0.14 -0.00 -0.04 1.87 0.82 2jtfA12 LYS 27 HB3 -0.16 0.11 -0.19 -0.04 1.79 1.51 2jtfA12 LYS 27 HG2 -0.07 0.13 -0.20 -0.04 1.46 1.28 2jtfA12 LYS 27 HG3 -0.18 -0.08 -0.40 -0.04 1.46 0.75 2jtfA12 LYS 27 HD2 -0.14 -0.05 -0.08 -0.04 1.69 1.38 2jtfA12 LYS 27 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 2jtfA12 LYS 27 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.86 2jtfA12 LYS 27 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 2jtfA12 TRP 28 H 0.17 0.22 0.05 -0.55 7.97 7.85 2jtfA12 TRP 28 HA 0.12 0.43 0.87 -0.75 4.62 5.28 2jtfA12 TRP 28 HB2 0.04 -0.01 0.17 -0.04 3.23 3.39 2jtfA12 TRP 28 HB3 0.06 0.00 -0.04 -0.04 3.23 3.22 2jtfA12 TRP 28 HD1 0.02 0.01 -0.04 -0.04 7.22 7.17 2jtfA12 TRP 28 HE1 0.03 0.00 -0.08 -0.04 10.20 10.11 2jtfA12 TRP 28 HE3 0.07 -0.02 -0.55 -0.04 7.59 7.05 2jtfA12 TRP 28 HZ2 0.04 0.03 -0.09 -0.04 7.44 7.38 2jtfA12 TRP 28 HZ3 0.05 -0.11 -1.01 -0.04 7.13 6.03 2jtfA12 TRP 28 HH2 0.06 -0.05 -0.46 -0.04 7.19 6.71 2jtfA12 TYR 29 H 0.55 0.79 0.28 -0.55 8.29 9.36 2jtfA12 TYR 29 HA 0.11 0.28 0.89 -0.75 4.56 5.09 2jtfA12 TYR 29 HB2 0.06 0.06 0.04 -0.04 3.06 3.19 2jtfA12 TYR 29 HB3 0.08 -0.02 -0.34 -0.04 2.98 2.67 2jtfA12 TYR 29 HD2 0.04 0.17 0.05 -0.04 7.15 7.37 2jtfA12 TYR 29 HE2 0.12 0.08 -0.10 -0.04 6.85 6.91 2jtfA12 PRO 30 HA -0.03 0.15 0.56 -0.51 4.44 4.61 2jtfA12 PRO 30 HB2 -0.07 -0.01 0.18 -0.04 2.28 2.34 2jtfA12 PRO 30 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 2jtfA12 PRO 30 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 2jtfA12 PRO 30 HG3 0.03 0.10 -0.00 -0.04 2.03 2.13 2jtfA12 PRO 30 HD2 0.07 0.05 0.23 -0.04 3.68 3.99 2jtfA12 PRO 30 HD3 0.13 0.28 0.28 -0.04 3.65 4.29 2jtfA12 SER 31 H -0.14 0.64 0.54 -0.55 8.46 8.96 2jtfA12 SER 31 HA -0.32 0.19 0.94 -0.75 4.49 4.55 2jtfA12 SER 31 HB2 -0.30 -0.03 -0.05 -0.04 3.95 3.53 2jtfA12 SER 31 HB3 -0.39 0.09 -0.03 -0.04 3.93 3.56 2jtfA12 ARG 32 H -0.17 0.66 0.28 -0.55 8.46 8.67 2jtfA12 ARG 32 HA -0.12 0.24 1.11 -0.75 4.34 4.82 2jtfA12 ARG 32 HB2 -0.22 -0.01 0.05 -0.04 1.90 1.68 2jtfA12 ARG 32 HB3 -0.15 0.06 -0.09 -0.04 1.80 1.58 2jtfA12 ARG 32 HG2 -0.12 0.07 -0.26 -0.04 1.67 1.31 2jtfA12 ARG 32 HG3 -0.16 -0.04 -0.33 -0.04 1.67 1.10 2jtfA12 ARG 32 HD2 -0.27 -0.03 -0.07 -0.04 3.22 2.82 2jtfA12 ARG 32 HD3 -0.18 0.01 -0.08 -0.04 3.22 2.93 2jtfA12 ILE 33 H -0.10 0.78 0.28 -0.55 8.25 8.66 2jtfA12 ILE 33 HA -0.16 0.18 0.82 -0.75 4.18 4.27 2jtfA12 ILE 33 HB -0.07 0.11 0.21 -0.04 1.89 2.10 2jtfA12 ILE 33 HG12 -0.03 -0.04 -0.17 -0.04 1.49 1.21 2jtfA12 ILE 33 HG13 -0.04 0.14 -0.28 -0.04 1.21 0.99 2jtfA12 ILE 33 HG23 -0.09 -0.04 -0.26 -0.04 0.93 0.51 2jtfA12 ILE 33 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.85 2jtfA12 GLU 34 H -0.21 0.74 0.37 -0.55 8.60 8.95 2jtfA12 GLU 34 HA -0.10 0.14 0.78 -0.75 4.29 4.35 2jtfA12 GLU 34 HB2 -0.20 0.04 0.08 -0.04 2.09 1.97 2jtfA12 GLU 34 HB3 -0.07 -0.02 0.01 -0.04 1.99 1.87 2jtfA12 GLU 34 HG2 -0.07 -0.04 -0.27 -0.04 2.34 1.92 2jtfA12 GLU 34 HG3 0.15 0.05 -0.04 -0.04 2.34 2.45 2jtfA12 LYS 35 H -0.33 0.27 0.31 -0.55 8.42 8.12 2jtfA12 LYS 35 HA -0.09 0.16 0.44 -0.75 4.32 4.08 2jtfA12 LYS 35 HB2 -0.54 -0.07 -0.07 -0.04 1.87 1.15 2jtfA12 LYS 35 HB3 0.11 0.01 0.10 -0.04 1.79 1.97 2jtfA12 LYS 35 HG2 0.01 0.10 0.12 -0.04 1.46 1.65 2jtfA12 LYS 35 HG3 -0.07 -0.01 -0.38 -0.04 1.46 0.95 2jtfA12 LYS 35 HD2 0.13 0.03 -0.04 -0.04 1.69 1.77 2jtfA12 LYS 35 HD3 0.36 -0.04 -0.08 -0.04 1.68 1.88 2jtfA12 LYS 35 HE2 0.22 0.00 -0.02 -0.04 2.99 3.16 2jtfA12 LYS 35 HE3 0.35 -0.02 0.01 -0.04 2.99 3.28 2jtfA12 ILE 36 H 0.02 0.32 0.19 -0.55 8.25 8.23 2jtfA12 ILE 36 HA -0.06 0.07 0.94 -0.75 4.18 4.37 2jtfA12 ILE 36 HB 0.13 0.01 0.02 -0.04 1.89 2.01 2jtfA12 ILE 36 HG12 -0.04 0.06 -0.32 -0.04 1.49 1.14 2jtfA12 ILE 36 HG13 -0.06 -0.09 -0.42 -0.04 1.21 0.60 2jtfA12 ILE 36 HG23 0.31 -0.01 0.08 -0.04 0.93 1.27 2jtfA12 ILE 36 HD13 -0.32 -0.00 -0.21 -0.04 0.88 0.31 2jtfA12 ASP 37 H 0.01 0.88 0.08 -0.55 8.40 8.83 2jtfA12 ASP 37 HA -0.17 0.23 0.81 -0.75 4.63 4.75 2jtfA12 ASP 37 HB2 0.22 0.06 -0.23 -0.04 2.71 2.71 2jtfA12 ASP 37 HB3 -0.04 -0.15 0.13 -0.04 2.70 2.59 2jtfA12 TYR 38 H -0.28 0.22 -0.10 -0.55 8.29 7.59 2jtfA12 TYR 38 HA 0.44 0.07 0.37 -0.75 4.56 4.68 2jtfA12 TYR 38 HB2 0.46 0.10 0.01 -0.04 3.06 3.58 2jtfA12 TYR 38 HB3 0.87 0.04 0.10 -0.04 2.98 3.95 2jtfA12 TYR 38 HD2 0.21 0.01 -0.10 -0.04 7.15 7.23 2jtfA12 TYR 38 HE2 0.05 0.03 -0.02 -0.04 6.85 6.86 2jtfA12 GLU 39 H -0.02 0.03 -0.45 -0.55 8.60 7.61 2jtfA12 GLU 39 HA 0.25 0.20 0.64 -0.75 4.29 4.62 2jtfA12 GLU 39 HB2 0.09 0.07 0.06 -0.04 2.09 2.27 2jtfA12 GLU 39 HB3 0.14 0.01 0.06 -0.04 1.99 2.15 2jtfA12 GLU 39 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.22 2jtfA12 GLU 39 HG3 -0.00 0.06 -0.02 -0.04 2.34 2.33 2jtfA12 GLU 40 H 0.04 0.14 -0.00 -0.55 8.60 8.23 2jtfA12 GLU 40 HA 0.12 0.22 0.85 -0.75 4.29 4.73 2jtfA12 GLU 40 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 2jtfA12 GLU 40 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.96 2jtfA12 GLU 40 HG2 0.13 -0.03 -0.06 -0.04 2.34 2.33 2jtfA12 GLU 40 HG3 0.36 0.02 -0.16 -0.04 2.34 2.52 2jtfA12 GLY 41 H 0.06 0.42 0.22 -0.55 8.43 8.58 2jtfA12 GLY 41 HA2 0.05 -0.02 0.26 -0.51 4.01 3.79 2jtfA12 GLY 41 HA3 0.12 0.17 0.64 -0.51 4.01 4.43 2jtfA12 LYS 42 H -0.22 0.28 0.04 -0.55 8.42 7.97 2jtfA12 LYS 42 HA -0.53 0.29 0.87 -0.75 4.32 4.19 2jtfA12 LYS 42 HB2 0.07 -0.11 -0.13 -0.04 1.87 1.65 2jtfA12 LYS 42 HB3 -0.21 0.07 -0.11 -0.04 1.79 1.50 2jtfA12 LYS 42 HG2 -1.01 0.07 -0.28 -0.04 1.46 0.20 2jtfA12 LYS 42 HG3 -0.24 -0.07 -0.08 -0.04 1.46 1.03 2jtfA12 LYS 42 HD2 -0.33 -0.04 -0.11 -0.04 1.69 1.17 2jtfA12 LYS 42 HD3 -0.40 0.06 -0.17 -0.04 1.68 1.13 2jtfA12 LYS 42 HE2 -0.20 0.03 -0.07 -0.04 2.99 2.72 2jtfA12 LYS 42 HE3 -0.10 0.04 -0.09 -0.04 2.99 2.80 2jtfA12 MET 43 H -0.21 0.80 0.38 -0.55 8.47 8.90 2jtfA12 MET 43 HA -0.14 -0.11 0.31 -0.75 4.52 3.82 2jtfA12 MET 43 HB2 -0.15 0.11 0.22 -0.04 2.15 2.28 2jtfA12 MET 43 HB3 -0.27 0.02 -0.12 -0.04 2.03 1.63 2jtfA12 MET 43 HG2 -0.22 0.04 -0.50 -0.04 2.63 1.91 2jtfA12 MET 43 HG3 -0.05 -0.04 -0.16 -0.04 2.56 2.27 2jtfA12 MET 43 HE3 -0.22 -0.03 -0.43 -0.04 2.10 1.38 2jtfA12 LEU 44 H -0.66 0.75 0.13 -0.55 8.37 8.04 2jtfA12 LEU 44 HA -1.17 0.31 0.96 -0.75 4.35 3.69 2jtfA12 LEU 44 HB2 -2.24 -0.04 -0.06 -0.04 1.64 -0.74 2jtfA12 LEU 44 HB3 -0.71 -0.28 0.25 -0.04 1.64 0.85 2jtfA12 LEU 44 HG -1.44 0.03 -0.21 -0.04 1.64 -0.02 2jtfA12 LEU 44 HD13 -0.20 0.00 -0.13 -0.04 0.93 0.56 2jtfA12 LEU 44 HD23 -0.30 0.03 -0.16 -0.04 0.89 0.42 2jtfA12 VAL 45 H -0.40 0.60 0.38 -0.55 8.24 8.28 2jtfA12 VAL 45 HA -0.31 0.22 0.88 -0.75 4.13 4.17 2jtfA12 VAL 45 HB -0.35 -0.03 -0.07 -0.04 2.12 1.63 2jtfA12 VAL 45 HG13 -0.31 -0.00 -0.04 -0.04 0.97 0.57 2jtfA12 VAL 45 HG23 -1.01 -0.01 -0.25 -0.04 0.95 -0.36 2jtfA12 HIS 46 H -0.17 0.78 0.31 -0.55 8.41 8.78 2jtfA12 HIS 46 HA -0.03 0.40 1.15 -0.75 4.63 5.40 2jtfA12 HIS 46 HB2 -0.11 -0.04 0.09 -0.04 3.26 3.17 2jtfA12 HIS 46 HB3 -0.13 -0.07 0.21 -0.04 3.20 3.16 2jtfA12 HIS 46 HD2 0.01 0.14 -0.23 -0.04 6.97 6.84 2jtfA12 HIS 46 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 2jtfA12 PHE 47 H 0.07 0.24 -0.03 -0.55 8.34 8.06 2jtfA12 PHE 47 HA -0.22 0.08 0.49 -0.75 4.62 4.22 2jtfA12 PHE 47 HB2 -0.79 0.00 0.02 -0.04 3.15 2.34 2jtfA12 PHE 47 HB3 -0.30 0.00 -0.10 -0.04 3.06 2.62 2jtfA12 PHE 47 HD2 -0.44 0.02 -0.10 -0.04 7.28 6.72 2jtfA12 PHE 47 HE2 -0.42 0.11 -0.17 -0.04 7.38 6.86 2jtfA12 PHE 47 HZ -0.41 0.02 -0.04 -0.04 7.32 6.85 2jtfA12 GLU 48 H -0.15 0.17 0.01 -0.55 8.60 8.09 2jtfA12 GLU 48 HA 0.10 0.11 0.53 -0.75 4.29 4.27 2jtfA12 GLU 48 HB2 -0.28 0.14 0.14 -0.04 2.09 2.05 2jtfA12 GLU 48 HB3 -0.05 -0.01 0.18 -0.04 1.99 2.07 2jtfA12 GLU 48 HG2 0.08 -0.00 -0.08 -0.04 2.34 2.30 2jtfA12 GLU 48 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2jtfA12 ARG 49 H 0.28 0.47 0.22 -0.55 8.46 8.87 2jtfA12 ARG 49 HA 0.44 -0.05 0.35 -0.75 4.34 4.33 2jtfA12 ARG 49 HB2 0.01 0.01 -0.01 -0.04 1.90 1.87 2jtfA12 ARG 49 HB3 0.16 0.15 -0.00 -0.04 1.80 2.06 2jtfA12 ARG 49 HG2 0.20 -0.01 -0.08 -0.04 1.67 1.74 2jtfA12 ARG 49 HG3 0.09 -0.05 0.00 -0.04 1.67 1.67 2jtfA12 ARG 49 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 2jtfA12 ARG 49 HD3 0.07 0.04 -0.00 -0.04 3.22 3.29 2jtfA12 TRP 50 H 1.00 0.18 -0.05 -0.55 7.97 8.55 2jtfA12 TRP 50 HA 0.15 0.29 0.90 -0.75 4.62 5.21 2jtfA12 TRP 50 HB2 0.06 -0.11 0.12 -0.04 3.23 3.25 2jtfA12 TRP 50 HB3 0.24 -0.02 -0.24 -0.04 3.23 3.17 2jtfA12 TRP 50 HD1 0.08 -0.09 -0.05 -0.04 7.22 7.12 2jtfA12 TRP 50 HE1 -0.13 0.53 0.19 -0.04 10.20 10.76 2jtfA12 TRP 50 HE3 -0.23 -0.50 0.18 -0.04 7.59 6.99 2jtfA12 TRP 50 HZ2 -0.34 0.01 0.00 -0.04 7.44 7.07 2jtfA12 TRP 50 HZ3 -0.40 0.03 0.07 -0.04 7.13 6.79 2jtfA12 TRP 50 HH2 -0.45 0.03 0.01 -0.04 7.19 6.74 2jtfA12 SER 51 H 0.34 -0.01 -0.17 -0.55 8.46 8.07 2jtfA12 SER 51 HA -0.18 0.03 0.18 -0.75 4.49 3.76 2jtfA12 SER 51 HB2 -0.22 0.02 -0.15 -0.04 3.95 3.56 2jtfA12 SER 51 HB3 -0.70 0.27 0.17 -0.04 3.93 3.62 2jtfA12 HIS 52 H -0.63 0.13 0.07 -0.55 8.41 7.43 2jtfA12 HIS 52 HA -0.41 0.02 0.40 -0.75 4.63 3.89 2jtfA12 HIS 52 HB2 -1.21 0.13 0.13 -0.04 3.26 2.27 2jtfA12 HIS 52 HB3 -0.56 -0.00 0.06 -0.04 3.20 2.65 2jtfA12 HIS 52 HD2 -0.45 -0.01 0.02 -0.04 6.97 6.49 2jtfA12 HIS 52 HE1 -1.24 -0.02 0.02 -0.04 7.75 6.47 2jtfA12 ARG 53 H -0.39 0.61 0.35 -0.55 8.46 8.48 2jtfA12 ARG 53 HA -0.31 0.02 0.39 -0.75 4.34 3.69 2jtfA12 ARG 53 HB2 -0.00 -0.07 0.09 -0.04 1.90 1.88 2jtfA12 ARG 53 HB3 -0.06 0.17 -0.01 -0.04 1.80 1.85 2jtfA12 ARG 53 HG2 0.02 -0.06 -0.13 -0.04 1.67 1.45 2jtfA12 ARG 53 HG3 0.14 0.01 -0.26 -0.04 1.67 1.52 2jtfA12 ARG 53 HD2 0.08 0.06 0.02 -0.04 3.22 3.34 2jtfA12 ARG 53 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 2jtfA12 TYR 54 H -0.04 0.17 0.12 -0.55 8.29 7.99 2jtfA12 TYR 54 HA 0.18 0.18 0.74 -0.75 4.56 4.90 2jtfA12 TYR 54 HB2 -0.18 0.02 0.07 -0.04 3.06 2.94 2jtfA12 TYR 54 HB3 -0.70 0.05 0.19 -0.04 2.98 2.48 2jtfA12 TYR 54 HD2 0.13 0.07 0.02 -0.04 7.15 7.33 2jtfA12 TYR 54 HE2 0.13 -0.19 0.02 -0.04 6.85 6.77 2jtfA12 ASP 55 H 0.06 0.02 -0.21 -0.55 8.40 7.73 2jtfA12 ASP 55 HA -0.06 0.28 1.03 -0.75 4.63 5.13 2jtfA12 ASP 55 HB2 0.00 0.01 0.01 -0.04 2.71 2.69 2jtfA12 ASP 55 HB3 0.03 0.01 -0.04 -0.04 2.70 2.66 2jtfA12 GLU 56 H -0.05 0.66 0.12 -0.55 8.60 8.79 2jtfA12 GLU 56 HA 0.19 0.19 0.94 -0.75 4.29 4.87 2jtfA12 GLU 56 HB2 0.36 0.05 -0.13 -0.04 2.09 2.32 2jtfA12 GLU 56 HB3 0.39 0.05 0.03 -0.04 1.99 2.41 2jtfA12 GLU 56 HG2 0.38 0.00 -0.03 -0.04 2.34 2.65 2jtfA12 GLU 56 HG3 0.23 0.01 -0.17 -0.04 2.34 2.37 2jtfA12 TRP 57 H 0.30 0.22 0.14 -0.55 7.97 8.08 2jtfA12 TRP 57 HA -0.11 0.33 1.21 -0.75 4.62 5.30 2jtfA12 TRP 57 HB2 -0.10 0.01 0.09 -0.04 3.23 3.18 2jtfA12 TRP 57 HB3 -0.21 -0.02 -0.10 -0.04 3.23 2.86 2jtfA12 TRP 57 HD1 -0.02 0.03 -0.20 -0.04 7.22 6.99 2jtfA12 TRP 57 HE1 -0.03 0.04 -0.16 -0.04 10.20 10.01 2jtfA12 TRP 57 HE3 -0.21 -0.03 -0.41 -0.04 7.59 6.90 2jtfA12 TRP 57 HZ2 -0.05 0.05 -0.12 -0.04 7.44 7.27 2jtfA12 TRP 57 HZ3 -0.16 -0.09 -0.73 -0.04 7.13 6.11 2jtfA12 TRP 57 HH2 -0.09 0.04 -0.19 -0.04 7.19 6.91 2jtfA12 ILE 58 H -0.07 0.54 0.39 -0.55 8.25 8.56 2jtfA12 ILE 58 HA -0.02 0.21 0.87 -0.75 4.18 4.49 2jtfA12 ILE 58 HB -0.01 -0.01 -0.02 -0.04 1.89 1.80 2jtfA12 ILE 58 HG12 0.13 0.11 -0.14 -0.04 1.49 1.56 2jtfA12 ILE 58 HG13 0.08 -0.15 -0.54 -0.04 1.21 0.56 2jtfA12 ILE 58 HG23 0.14 0.02 0.14 -0.04 0.93 1.19 2jtfA12 ILE 58 HD13 0.18 0.01 -0.07 -0.04 0.88 0.96 2jtfA12 TYR 59 H 0.22 0.16 0.17 -0.55 8.29 8.29 2jtfA12 TYR 59 HA -0.30 0.28 0.89 -0.75 4.56 4.68 2jtfA12 TYR 59 HB2 0.02 -0.04 0.03 -0.04 3.06 3.02 2jtfA12 TYR 59 HB3 -0.07 0.11 0.12 -0.04 2.98 3.09 2jtfA12 TYR 59 HD2 -0.03 0.07 -0.10 -0.04 7.15 7.05 2jtfA12 TYR 59 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.75 2jtfA12 TRP 60 H -0.34 0.47 0.22 -0.55 7.97 7.78 2jtfA12 TRP 60 HA 0.12 -0.06 0.33 -0.75 4.62 4.25 2jtfA12 TRP 60 HB2 0.10 0.04 0.17 -0.04 3.23 3.50 2jtfA12 TRP 60 HB3 0.08 0.00 0.05 -0.04 3.23 3.32 2jtfA12 TRP 60 HD1 0.12 0.02 0.11 -0.04 7.22 7.44 2jtfA12 TRP 60 HE1 0.14 0.08 0.06 -0.04 10.20 10.44 2jtfA12 TRP 60 HE3 0.11 -0.05 -0.04 -0.04 7.59 7.57 2jtfA12 TRP 60 HZ2 0.30 -0.01 0.05 -0.04 7.44 7.74 2jtfA12 TRP 60 HZ3 0.23 -0.07 -0.07 -0.04 7.13 7.18 2jtfA12 TRP 60 HH2 0.55 -0.04 -0.02 -0.04 7.19 7.63 2jtfA12 ASP 61 H 0.28 0.07 0.11 -0.55 8.40 8.31 2jtfA12 ASP 61 HA 0.25 0.02 0.05 -0.75 4.63 4.19 2jtfA12 ASP 61 HB2 0.12 0.05 0.21 -0.04 2.71 3.05 2jtfA12 ASP 61 HB3 0.13 -0.08 -0.08 -0.04 2.70 2.63 2jtfA12 SER 62 H 0.22 0.36 -0.66 -0.55 8.46 7.84 2jtfA12 SER 62 HA 0.15 0.15 0.63 -0.75 4.49 4.66 2jtfA12 SER 62 HB2 0.24 -0.15 0.15 -0.04 3.95 4.15 2jtfA12 SER 62 HB3 0.13 0.03 0.06 -0.04 3.93 4.11 2jtfA12 ASN 63 H 0.18 0.36 0.22 -0.55 8.53 8.75 2jtfA12 ASN 63 HA 0.20 0.07 0.39 -0.75 4.76 4.67 2jtfA12 ASN 63 HB2 0.10 0.02 0.04 -0.04 2.88 3.00 2jtfA12 ASN 63 HB3 0.10 -0.02 -0.03 -0.04 2.79 2.81 2jtfA12 ASN 63 HD21 0.11 -0.08 -0.26 -0.04 7.03 6.75 2jtfA12 ASN 63 HD22 0.12 -0.02 -0.06 -0.04 7.74 7.74 2jtfA12 ARG 64 H 0.17 0.70 -0.01 -0.55 8.46 8.77 2jtfA12 ARG 64 HA -0.30 0.23 0.94 -0.75 4.34 4.45 2jtfA12 ARG 64 HB2 0.09 0.01 0.09 -0.04 1.90 2.05 2jtfA12 ARG 64 HB3 0.06 -0.11 0.25 -0.04 1.80 1.96 2jtfA12 ARG 64 HG2 -0.20 0.19 0.21 -0.04 1.67 1.83 2jtfA12 ARG 64 HG3 -0.05 0.01 -0.32 -0.04 1.67 1.27 2jtfA12 ARG 64 HD2 -0.04 -0.03 0.08 -0.04 3.22 3.20 2jtfA12 ARG 64 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 2jtfA12 LEU 65 H 0.36 0.13 -0.29 -0.55 8.37 8.02 2jtfA12 LEU 65 HA 0.29 0.41 1.10 -0.75 4.35 5.40 2jtfA12 LEU 65 HB2 0.17 0.05 0.03 -0.04 1.64 1.85 2jtfA12 LEU 65 HB3 0.20 -0.21 0.06 -0.04 1.64 1.65 2jtfA12 LEU 65 HG 0.01 -0.03 -0.16 -0.04 1.64 1.42 2jtfA12 LEU 65 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.89 2jtfA12 LEU 65 HD23 -0.07 0.06 -0.27 -0.04 0.89 0.56 2jtfA12 ARG 66 H 0.24 0.49 0.28 -0.55 8.46 8.91 2jtfA12 ARG 66 HA 0.08 0.11 0.48 -0.75 4.34 4.26 2jtfA12 ARG 66 HB2 -0.30 0.07 -0.28 -0.04 1.90 1.35 2jtfA12 ARG 66 HB3 0.03 -0.07 0.03 -0.04 1.80 1.75 2jtfA12 ARG 66 HG2 -0.17 -0.00 0.10 -0.04 1.67 1.55 2jtfA12 ARG 66 HG3 -0.46 -0.02 -0.03 -0.04 1.67 1.11 2jtfA12 ARG 66 HD2 -0.04 0.25 -0.16 -0.04 3.22 3.23 2jtfA12 ARG 66 HD3 -0.12 -0.05 -0.06 -0.04 3.22 2.95 2jtfA12 PRO 67 HA 0.10 -0.13 0.64 -0.51 4.44 4.54 2jtfA12 PRO 67 HB2 -0.02 0.09 0.18 -0.04 2.28 2.49 2jtfA12 PRO 67 HB3 0.07 -0.03 0.14 -0.04 2.02 2.16 2jtfA12 PRO 67 HG2 -0.01 0.18 -0.02 -0.04 2.03 2.13 2jtfA12 PRO 67 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 2jtfA12 PRO 67 HD2 -0.00 0.19 0.17 -0.04 3.68 3.99 2jtfA12 PRO 67 HD3 0.10 0.08 0.08 -0.04 3.65 3.87 2jtfA12 LEU 68 H 0.00 0.18 0.13 -0.55 8.37 8.14 2jtfA12 LEU 68 HA 0.00 0.16 0.40 -0.75 4.35 4.15 2jtfA12 LEU 68 HB2 -0.02 0.05 0.02 -0.04 1.64 1.65 2jtfA12 LEU 68 HB3 -0.02 -0.02 -0.10 -0.04 1.64 1.46 2jtfA12 LEU 68 HG 0.03 0.03 -0.75 -0.04 1.64 0.91 2jtfA12 LEU 68 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2jtfA12 LEU 68 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 2jtfA12 GLU 69 H -0.02 0.17 -0.00 -0.55 8.60 8.20 2jtfA12 GLU 69 HA -0.03 0.19 0.49 -0.75 4.29 4.18 2jtfA12 GLU 69 HB2 -0.02 0.01 0.18 -0.04 2.09 2.22 2jtfA12 GLU 69 HB3 -0.03 0.07 0.05 -0.04 1.99 2.04 2jtfA12 GLU 69 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 2jtfA12 GLU 69 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.24 2jtfA12 ARG 70 H -0.04 0.32 -1.02 -0.55 8.46 7.17 2jtfA12 ARG 70 HA -0.04 0.12 0.09 -0.75 4.34 3.76 2jtfA12 ARG 70 HB2 -0.06 0.03 0.01 -0.04 1.90 1.83 2jtfA12 ARG 70 HB3 -0.05 0.00 -0.05 -0.04 1.80 1.66 2jtfA12 ARG 70 HG2 -0.09 0.00 -0.02 -0.04 1.67 1.52 2jtfA12 ARG 70 HG3 -0.06 0.00 -0.13 -0.04 1.67 1.44 2jtfA12 ARG 70 HD2 -0.10 -0.00 -0.01 -0.04 3.22 3.07 2jtfA12 ARG 70 HD3 -0.12 -0.02 -0.00 -0.04 3.22 3.03