============================================================================= 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 -1.408 -10.600 -2.618 -99.200 -91.000 TYR 18 0.840 -2.265 14.554 6.128 -99.200 -91.000 TRP 22 1.040 -9.077 5.516 -1.677 -99.200 -91.000 TRP6 22 1.020 -8.453 3.630 -0.417 -99.200 -91.000 TYR 23 0.840 -0.714 7.898 -2.899 -99.200 -91.000 TYR 32 0.840 3.004 -12.750 1.070 -99.200 -91.000 HIS 40 0.900 8.907 3.387 -0.450 -99.200 -91.000 PHE 41 1.000 0.907 4.771 2.516 -99.200 -91.000 TRP 44 1.040 2.250 8.205 5.189 -99.200 -91.000 TRP6 44 1.020 0.109 7.275 5.363 -99.200 -91.000 HIS 46 0.900 8.416 10.953 11.390 -99.200 -91.000 TYR 48 0.840 10.864 6.029 3.285 -99.200 -91.000 TRP 51 1.040 5.493 -3.067 8.966 -99.200 -91.000 TRP6 51 1.020 5.954 -4.909 7.567 -99.200 -91.000 TYR 53 0.840 -2.837 -5.125 10.396 -99.200 -91.000 TRP 54 1.040 -4.053 -9.645 3.730 -99.200 -91.000 TRP6 54 1.020 -2.017 -9.350 2.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtfA4 ASN 7 H -0.02 0.11 0.06 -0.55 8.53 8.13 2jtfA4 ASN 7 HA -0.04 -0.09 0.32 -0.75 4.76 4.20 2jtfA4 ASN 7 HB2 -0.05 0.01 0.12 -0.04 2.88 2.92 2jtfA4 ASN 7 HB3 -0.04 -0.07 0.15 -0.04 2.79 2.79 2jtfA4 ASN 7 HD21 -0.03 0.02 0.25 -0.04 7.03 7.23 2jtfA4 ASN 7 HD22 -0.03 -0.01 0.06 -0.04 7.74 7.72 2jtfA4 ARG 8 H -0.04 0.16 0.12 -0.55 8.46 8.15 2jtfA4 ARG 8 HA -0.04 0.09 0.47 -0.75 4.34 4.11 2jtfA4 ARG 8 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 2jtfA4 ARG 8 HB3 -0.02 0.14 0.08 -0.04 1.80 1.95 2jtfA4 ARG 8 HG2 -0.02 -0.04 -0.25 -0.04 1.67 1.32 2jtfA4 ARG 8 HG3 -0.02 0.01 -0.03 -0.04 1.67 1.58 2jtfA4 ARG 8 HD2 -0.01 0.02 -0.06 -0.04 3.22 3.13 2jtfA4 ARG 8 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.08 2jtfA4 PRO 9 HA -0.01 0.19 0.53 -0.51 4.44 4.64 2jtfA4 PRO 9 HB2 -0.02 -0.35 0.23 -0.04 2.28 2.10 2jtfA4 PRO 9 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 2jtfA4 PRO 9 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 2jtfA4 PRO 9 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 2jtfA4 PRO 9 HD2 -0.04 0.27 0.07 -0.04 3.68 3.93 2jtfA4 PRO 9 HD3 -0.03 0.09 0.20 -0.04 3.65 3.87 2jtfA4 GLY 10 H -0.03 -0.03 0.05 -0.55 8.43 7.88 2jtfA4 GLY 10 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 2jtfA4 GLY 10 HA3 -0.03 0.33 -0.12 -0.51 4.01 3.68 2jtfA4 ILE 11 H -0.04 0.40 0.30 -0.55 8.25 8.36 2jtfA4 ILE 11 HA -0.13 0.05 0.28 -0.75 4.18 3.62 2jtfA4 ILE 11 HB -0.19 -0.16 0.20 -0.04 1.89 1.70 2jtfA4 ILE 11 HG12 -0.00 0.03 -0.06 -0.04 1.49 1.41 2jtfA4 ILE 11 HG13 0.02 0.26 -0.18 -0.04 1.21 1.26 2jtfA4 ILE 11 HG23 -0.42 0.00 -0.26 -0.04 0.93 0.22 2jtfA4 ILE 11 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.88 2jtfA4 THR 12 H -0.15 0.30 0.13 -0.55 8.28 8.02 2jtfA4 THR 12 HA -0.19 0.11 0.89 -0.75 4.39 4.45 2jtfA4 THR 12 HB -0.06 -0.02 0.14 -0.04 4.32 4.33 2jtfA4 THR 12 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 2jtfA4 PHE 13 H 0.03 0.19 -0.00 -0.55 8.34 8.00 2jtfA4 PHE 13 HA 0.12 0.08 0.34 -0.75 4.62 4.41 2jtfA4 PHE 13 HB2 0.07 0.02 0.17 -0.04 3.15 3.37 2jtfA4 PHE 13 HB3 0.29 -0.00 0.07 -0.04 3.06 3.37 2jtfA4 PHE 13 HD2 0.15 -0.01 -0.04 -0.04 7.28 7.34 2jtfA4 PHE 13 HE2 -0.57 0.01 -0.05 -0.04 7.38 6.72 2jtfA4 PHE 13 HZ -0.55 0.02 -0.04 -0.04 7.32 6.71 2jtfA4 GLU 14 H 0.07 0.72 0.12 -0.55 8.60 8.97 2jtfA4 GLU 14 HA 0.12 0.11 0.63 -0.75 4.29 4.39 2jtfA4 GLU 14 HB2 0.02 -0.05 -0.07 -0.04 2.09 1.96 2jtfA4 GLU 14 HB3 0.04 0.10 -0.10 -0.04 1.99 1.98 2jtfA4 GLU 14 HG2 0.08 -0.11 -0.58 -0.04 2.34 1.69 2jtfA4 GLU 14 HG3 0.03 0.01 -0.13 -0.04 2.34 2.21 2jtfA4 ILE 15 H 0.08 0.16 0.04 -0.55 8.25 7.98 2jtfA4 ILE 15 HA 0.01 0.04 0.53 -0.75 4.18 4.01 2jtfA4 ILE 15 HB 0.04 -0.02 0.16 -0.04 1.89 2.03 2jtfA4 ILE 15 HG12 0.03 -0.08 -0.30 -0.04 1.49 1.10 2jtfA4 ILE 15 HG13 0.09 -0.07 -0.07 -0.04 1.21 1.12 2jtfA4 ILE 15 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 2jtfA4 ILE 15 HD13 0.06 0.02 0.06 -0.04 0.88 0.97 2jtfA4 GLY 16 H -0.03 0.42 0.34 -0.55 8.43 8.62 2jtfA4 GLY 16 HA2 -0.05 0.04 0.40 -0.51 4.01 3.88 2jtfA4 GLY 16 HA3 -0.03 0.16 0.88 -0.51 4.01 4.51 2jtfA4 ALA 17 H -0.02 0.39 -0.10 -0.55 8.40 8.12 2jtfA4 ALA 17 HA -0.04 0.09 0.52 -0.75 4.34 4.16 2jtfA4 ALA 17 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2jtfA4 ARG 18 H -0.06 0.01 0.18 -0.55 8.46 8.04 2jtfA4 ARG 18 HA -0.12 0.40 1.00 -0.75 4.34 4.86 2jtfA4 ARG 18 HB2 -0.06 -0.25 -0.18 -0.04 1.90 1.37 2jtfA4 ARG 18 HB3 -0.09 0.13 -0.07 -0.04 1.80 1.73 2jtfA4 ARG 18 HG2 -0.12 0.08 -0.21 -0.04 1.67 1.38 2jtfA4 ARG 18 HG3 -0.09 -0.07 -0.15 -0.04 1.67 1.32 2jtfA4 ARG 18 HD2 -0.07 -0.04 -0.08 -0.04 3.22 2.99 2jtfA4 ARG 18 HD3 -0.06 0.22 -0.28 -0.04 3.22 3.06 2jtfA4 LEU 19 H -0.13 0.63 0.24 -0.55 8.37 8.56 2jtfA4 LEU 19 HA -0.06 0.23 0.39 -0.75 4.35 4.15 2jtfA4 LEU 19 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.57 2jtfA4 LEU 19 HB3 -0.09 -0.09 -0.18 -0.04 1.64 1.24 2jtfA4 LEU 19 HG -0.09 -0.07 -0.21 -0.04 1.64 1.23 2jtfA4 LEU 19 HD13 -0.16 0.08 -0.44 -0.04 0.93 0.37 2jtfA4 LEU 19 HD23 -0.16 -0.00 -0.47 -0.04 0.89 0.22 2jtfA4 GLU 20 H 0.03 0.35 0.25 -0.55 8.60 8.69 2jtfA4 GLU 20 HA 0.09 0.33 0.96 -0.75 4.29 4.91 2jtfA4 GLU 20 HB2 0.12 0.03 0.11 -0.04 2.09 2.31 2jtfA4 GLU 20 HB3 0.29 0.00 -0.16 -0.04 1.99 2.08 2jtfA4 GLU 20 HG2 0.08 0.09 -0.36 -0.04 2.34 2.11 2jtfA4 GLU 20 HG3 0.03 -0.02 -0.76 -0.04 2.34 1.55 2jtfA4 ALA 21 H 0.17 0.78 0.31 -0.55 8.40 9.11 2jtfA4 ALA 21 HA 0.25 0.10 0.97 -0.75 4.34 4.92 2jtfA4 ALA 21 HB3 -0.04 -0.00 -0.01 -0.04 1.41 1.32 2jtfA4 LEU 22 H -0.11 0.69 0.25 -0.55 8.37 8.65 2jtfA4 LEU 22 HA -0.52 0.54 0.80 -0.75 4.35 4.42 2jtfA4 LEU 22 HB2 -2.80 -0.02 -0.14 -0.04 1.64 -1.37 2jtfA4 LEU 22 HB3 -0.65 -0.08 0.15 -0.04 1.64 1.02 2jtfA4 LEU 22 HG -1.18 -0.00 -0.33 -0.04 1.64 0.08 2jtfA4 LEU 22 HD13 -0.38 0.02 -0.08 -0.04 0.93 0.44 2jtfA4 LEU 22 HD23 -0.26 0.04 -0.24 -0.04 0.89 0.39 2jtfA4 ASP 23 H -0.34 0.53 0.25 -0.55 8.40 8.29 2jtfA4 ASP 23 HA -0.00 0.30 1.07 -0.75 4.63 5.25 2jtfA4 ASP 23 HB2 0.12 -0.05 0.12 -0.04 2.71 2.85 2jtfA4 ASP 23 HB3 0.08 0.07 0.01 -0.04 2.70 2.82 2jtfA4 TYR 24 H 0.80 0.20 0.12 -0.55 8.29 8.86 2jtfA4 TYR 24 HA -0.05 0.11 0.27 -0.75 4.56 4.15 2jtfA4 TYR 24 HB2 -0.23 0.03 0.11 -0.04 3.06 2.94 2jtfA4 TYR 24 HB3 0.07 -0.03 0.07 -0.04 2.98 3.05 2jtfA4 TYR 24 HD2 -0.11 -0.01 -0.08 -0.04 7.15 6.91 2jtfA4 TYR 24 HE2 -0.08 0.01 -0.03 -0.04 6.85 6.72 2jtfA4 LEU 25 H 0.01 -0.01 -0.64 -0.55 8.37 7.18 2jtfA4 LEU 25 HA -0.16 0.16 0.50 -0.75 4.35 4.09 2jtfA4 LEU 25 HB2 -0.13 -0.08 -0.02 -0.04 1.64 1.37 2jtfA4 LEU 25 HB3 -0.09 0.06 0.04 -0.04 1.64 1.61 2jtfA4 LEU 25 HG 0.03 0.05 0.00 -0.04 1.64 1.69 2jtfA4 LEU 25 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2jtfA4 LEU 25 HD23 0.22 -0.03 -0.08 -0.04 0.89 0.97 2jtfA4 GLN 26 H -0.18 0.53 -0.21 -0.55 8.47 8.07 2jtfA4 GLN 26 HA -0.20 0.03 0.20 -0.75 4.36 3.63 2jtfA4 GLN 26 HB2 -0.13 0.11 -0.37 -0.04 2.15 1.72 2jtfA4 GLN 26 HB3 -0.07 -0.03 0.26 -0.04 2.02 2.14 2jtfA4 GLN 26 HG2 -0.09 -0.02 -0.02 -0.04 2.40 2.23 2jtfA4 GLN 26 HG3 -0.10 -0.03 -0.02 -0.04 2.39 2.21 2jtfA4 GLN 26 HE21 -0.37 0.03 0.03 -0.04 6.97 6.62 2jtfA4 GLN 26 HE22 -0.20 -0.05 -0.04 -0.04 7.69 7.36 2jtfA4 LYS 27 H -0.30 0.19 0.03 -0.55 8.42 7.78 2jtfA4 LYS 27 HA -0.07 0.27 0.95 -0.75 4.32 4.72 2jtfA4 LYS 27 HB2 -0.63 -0.14 -0.01 -0.04 1.87 1.05 2jtfA4 LYS 27 HB3 -0.11 0.08 -0.17 -0.04 1.79 1.55 2jtfA4 LYS 27 HG2 -0.16 0.06 -0.68 -0.04 1.46 0.64 2jtfA4 LYS 27 HG3 -0.14 -0.02 -0.15 -0.04 1.46 1.11 2jtfA4 LYS 27 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.55 2jtfA4 LYS 27 HD3 -0.02 0.15 -0.18 -0.04 1.68 1.59 2jtfA4 LYS 27 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 2jtfA4 LYS 27 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2jtfA4 TRP 28 H 0.21 0.24 0.10 -0.55 7.97 7.97 2jtfA4 TRP 28 HA 0.16 0.39 0.80 -0.75 4.62 5.22 2jtfA4 TRP 28 HB2 0.06 -0.00 0.18 -0.04 3.23 3.42 2jtfA4 TRP 28 HB3 0.07 -0.01 -0.03 -0.04 3.23 3.22 2jtfA4 TRP 28 HD1 0.03 0.04 -0.03 -0.04 7.22 7.22 2jtfA4 TRP 28 HE1 0.04 0.02 -0.09 -0.04 10.20 10.13 2jtfA4 TRP 28 HE3 0.09 0.02 -0.52 -0.04 7.59 7.14 2jtfA4 TRP 28 HZ2 0.07 0.05 -0.11 -0.04 7.44 7.41 2jtfA4 TRP 28 HZ3 0.09 -0.18 -0.88 -0.04 7.13 6.13 2jtfA4 TRP 28 HH2 0.10 -0.05 -0.33 -0.04 7.19 6.86 2jtfA4 TYR 29 H 0.58 0.82 0.26 -0.55 8.29 9.41 2jtfA4 TYR 29 HA 0.10 0.25 0.96 -0.75 4.56 5.11 2jtfA4 TYR 29 HB2 0.04 0.07 -0.00 -0.04 3.06 3.12 2jtfA4 TYR 29 HB3 0.06 -0.10 -0.35 -0.04 2.98 2.56 2jtfA4 TYR 29 HD2 0.03 0.20 0.06 -0.04 7.15 7.40 2jtfA4 TYR 29 HE2 0.11 -0.02 -0.13 -0.04 6.85 6.77 2jtfA4 PRO 30 HA -0.08 0.41 0.66 -0.51 4.44 4.92 2jtfA4 PRO 30 HB2 -0.09 -0.07 0.17 -0.04 2.28 2.26 2jtfA4 PRO 30 HB3 -0.06 0.14 0.08 -0.04 2.02 2.14 2jtfA4 PRO 30 HG2 -0.00 -0.02 0.14 -0.04 2.03 2.11 2jtfA4 PRO 30 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 2jtfA4 PRO 30 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 2jtfA4 PRO 30 HD3 0.11 0.14 0.23 -0.04 3.65 4.08 2jtfA4 SER 31 H -0.21 0.70 0.48 -0.55 8.46 8.88 2jtfA4 SER 31 HA -0.43 0.16 0.84 -0.75 4.49 4.32 2jtfA4 SER 31 HB2 -0.39 -0.09 -0.06 -0.04 3.95 3.36 2jtfA4 SER 31 HB3 -0.52 0.11 0.09 -0.04 3.93 3.57 2jtfA4 ARG 32 H -0.27 0.63 0.31 -0.55 8.46 8.58 2jtfA4 ARG 32 HA -0.16 0.36 1.19 -0.75 4.34 4.98 2jtfA4 ARG 32 HB2 -0.25 -0.05 0.02 -0.04 1.90 1.58 2jtfA4 ARG 32 HB3 -0.15 0.06 -0.05 -0.04 1.80 1.62 2jtfA4 ARG 32 HG2 -0.15 0.08 -0.29 -0.04 1.67 1.27 2jtfA4 ARG 32 HG3 -0.21 -0.08 -0.36 -0.04 1.67 0.98 2jtfA4 ARG 32 HD2 -0.16 -0.01 -0.09 -0.04 3.22 2.92 2jtfA4 ARG 32 HD3 -0.26 -0.05 -0.06 -0.04 3.22 2.80 2jtfA4 ILE 33 H -0.10 0.72 0.26 -0.55 8.25 8.58 2jtfA4 ILE 33 HA -0.13 0.09 0.95 -0.75 4.18 4.33 2jtfA4 ILE 33 HB -0.04 0.06 0.23 -0.04 1.89 2.10 2jtfA4 ILE 33 HG12 -0.07 -0.06 -0.10 -0.04 1.49 1.21 2jtfA4 ILE 33 HG13 -0.08 0.11 -0.09 -0.04 1.21 1.11 2jtfA4 ILE 33 HG23 -0.04 -0.03 -0.24 -0.04 0.93 0.58 2jtfA4 ILE 33 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 2jtfA4 GLU 34 H -0.14 0.69 0.41 -0.55 8.60 9.01 2jtfA4 GLU 34 HA -0.02 0.21 0.98 -0.75 4.29 4.72 2jtfA4 GLU 34 HB2 0.06 0.02 -0.00 -0.04 2.09 2.13 2jtfA4 GLU 34 HB3 -0.15 -0.03 0.07 -0.04 1.99 1.84 2jtfA4 GLU 34 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 2jtfA4 GLU 34 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2jtfA4 LYS 35 H -0.19 0.29 0.33 -0.55 8.42 8.29 2jtfA4 LYS 35 HA -0.01 0.16 0.60 -0.75 4.32 4.32 2jtfA4 LYS 35 HB2 -0.32 -0.09 0.01 -0.04 1.87 1.43 2jtfA4 LYS 35 HB3 0.08 0.02 0.03 -0.04 1.79 1.88 2jtfA4 LYS 35 HG2 -0.09 -0.02 -0.44 -0.04 1.46 0.88 2jtfA4 LYS 35 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.34 2jtfA4 LYS 35 HD2 0.01 0.18 0.24 -0.04 1.69 2.08 2jtfA4 LYS 35 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 2jtfA4 LYS 35 HE2 0.09 -0.06 0.08 -0.04 2.99 3.06 2jtfA4 LYS 35 HE3 0.06 0.02 0.06 -0.04 2.99 3.09 2jtfA4 ILE 36 H 0.04 0.28 0.15 -0.55 8.25 8.17 2jtfA4 ILE 36 HA -0.01 0.12 1.08 -0.75 4.18 4.62 2jtfA4 ILE 36 HB -0.32 0.01 -0.04 -0.04 1.89 1.50 2jtfA4 ILE 36 HG12 0.04 0.07 -0.34 -0.04 1.49 1.22 2jtfA4 ILE 36 HG13 0.04 -0.07 -0.33 -0.04 1.21 0.81 2jtfA4 ILE 36 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.68 2jtfA4 ILE 36 HD13 0.25 0.02 -0.32 -0.04 0.88 0.79 2jtfA4 ASP 37 H -0.03 0.87 0.38 -0.55 8.40 9.07 2jtfA4 ASP 37 HA -0.03 0.17 1.00 -0.75 4.63 5.01 2jtfA4 ASP 37 HB2 0.00 0.07 -0.04 -0.04 2.71 2.70 2jtfA4 ASP 37 HB3 -0.10 -0.02 0.17 -0.04 2.70 2.71 2jtfA4 TYR 38 H 0.20 0.20 0.17 -0.55 8.29 8.31 2jtfA4 TYR 38 HA 0.57 0.20 0.79 -0.75 4.56 5.37 2jtfA4 TYR 38 HB2 0.15 0.05 -0.02 -0.04 3.06 3.20 2jtfA4 TYR 38 HB3 0.31 0.08 0.07 -0.04 2.98 3.39 2jtfA4 TYR 38 HD2 0.14 0.01 -0.03 -0.04 7.15 7.23 2jtfA4 TYR 38 HE2 0.15 0.02 -0.06 -0.04 6.85 6.93 2jtfA4 GLU 39 H 0.18 -0.09 0.07 -0.55 8.60 8.21 2jtfA4 GLU 39 HA 0.13 0.18 0.40 -0.75 4.29 4.25 2jtfA4 GLU 39 HB2 0.04 -0.10 0.11 -0.04 2.09 2.10 2jtfA4 GLU 39 HB3 0.05 0.10 0.02 -0.04 1.99 2.12 2jtfA4 GLU 39 HG2 0.09 0.09 0.03 -0.04 2.34 2.51 2jtfA4 GLU 39 HG3 0.16 -0.15 0.10 -0.04 2.34 2.41 2jtfA4 GLU 40 H -0.00 -0.08 -0.12 -0.55 8.60 7.84 2jtfA4 GLU 40 HA 0.01 0.23 0.73 -0.75 4.29 4.51 2jtfA4 GLU 40 HB2 -0.07 -0.00 -0.00 -0.04 2.09 1.97 2jtfA4 GLU 40 HB3 -0.11 -0.10 -0.08 -0.04 1.99 1.66 2jtfA4 GLU 40 HG2 -0.02 -0.03 -0.12 -0.04 2.34 2.13 2jtfA4 GLU 40 HG3 0.16 0.06 -0.28 -0.04 2.34 2.24 2jtfA4 GLY 41 H -0.08 -0.25 -0.49 -0.55 8.43 7.07 2jtfA4 GLY 41 HA2 -0.52 0.09 0.43 -0.51 4.01 3.50 2jtfA4 GLY 41 HA3 -0.45 0.17 0.61 -0.51 4.01 3.83 2jtfA4 LYS 42 H -0.48 0.72 0.36 -0.55 8.42 8.47 2jtfA4 LYS 42 HA -0.40 0.24 0.78 -0.75 4.32 4.18 2jtfA4 LYS 42 HB2 0.02 -0.12 -0.15 -0.04 1.87 1.58 2jtfA4 LYS 42 HB3 -0.06 0.03 -0.20 -0.04 1.79 1.52 2jtfA4 LYS 42 HG2 -0.41 0.14 -0.44 -0.04 1.46 0.71 2jtfA4 LYS 42 HG3 -0.19 -0.19 -0.45 -0.04 1.46 0.60 2jtfA4 LYS 42 HD2 -0.42 0.03 -0.20 -0.04 1.69 1.06 2jtfA4 LYS 42 HD3 -0.23 0.05 -0.17 -0.04 1.68 1.29 2jtfA4 LYS 42 HE2 -0.84 -0.04 -0.16 -0.04 2.99 1.90 2jtfA4 LYS 42 HE3 -1.03 0.04 -0.11 -0.04 2.99 1.85 2jtfA4 MET 43 H -0.09 0.83 0.39 -0.55 8.47 9.05 2jtfA4 MET 43 HA 0.03 0.09 1.02 -0.75 4.52 4.91 2jtfA4 MET 43 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 2jtfA4 MET 43 HB3 0.10 -0.01 -0.08 -0.04 2.03 2.00 2jtfA4 MET 43 HG2 -0.13 -0.03 -0.37 -0.04 2.63 2.07 2jtfA4 MET 43 HG3 -0.01 0.02 -0.12 -0.04 2.56 2.40 2jtfA4 MET 43 HE3 0.23 -0.01 -0.24 -0.04 2.10 2.04 2jtfA4 LEU 44 H -0.35 0.77 0.24 -0.55 8.37 8.48 2jtfA4 LEU 44 HA -0.85 0.23 0.92 -0.75 4.35 3.90 2jtfA4 LEU 44 HB2 -1.82 -0.01 0.04 -0.04 1.64 -0.19 2jtfA4 LEU 44 HB3 -0.58 -0.22 0.32 -0.04 1.64 1.12 2jtfA4 LEU 44 HG -0.68 0.03 -0.06 -0.04 1.64 0.90 2jtfA4 LEU 44 HD13 -0.39 0.02 -0.20 -0.04 0.93 0.33 2jtfA4 LEU 44 HD23 -1.50 0.02 -0.17 -0.04 0.89 -0.81 2jtfA4 VAL 45 H -0.31 0.67 0.26 -0.55 8.24 8.31 2jtfA4 VAL 45 HA -0.28 0.14 0.95 -0.75 4.13 4.18 2jtfA4 VAL 45 HB -0.27 -0.04 -0.01 -0.04 2.12 1.75 2jtfA4 VAL 45 HG13 -0.26 0.02 0.09 -0.04 0.97 0.77 2jtfA4 VAL 45 HG23 -0.87 0.01 -0.23 -0.04 0.95 -0.18 2jtfA4 HIS 46 H -0.22 0.84 0.42 -0.55 8.41 8.90 2jtfA4 HIS 46 HA -0.13 0.15 1.09 -0.75 4.63 4.99 2jtfA4 HIS 46 HB2 -0.14 -0.11 0.02 -0.04 3.26 3.00 2jtfA4 HIS 46 HB3 -0.16 0.02 0.18 -0.04 3.20 3.19 2jtfA4 HIS 46 HD2 0.02 0.41 -0.00 -0.04 6.97 7.35 2jtfA4 HIS 46 HE1 -0.11 -0.02 -0.02 -0.04 7.75 7.56 2jtfA4 PHE 47 H 0.04 0.38 0.15 -0.55 8.34 8.35 2jtfA4 PHE 47 HA -0.23 0.13 0.62 -0.75 4.62 4.38 2jtfA4 PHE 47 HB2 -0.62 -0.06 -0.20 -0.04 3.15 2.23 2jtfA4 PHE 47 HB3 -0.29 -0.06 -0.06 -0.04 3.06 2.62 2jtfA4 PHE 47 HD2 -0.42 -0.00 -0.22 -0.04 7.28 6.60 2jtfA4 PHE 47 HE2 -0.33 0.04 -0.17 -0.04 7.38 6.87 2jtfA4 PHE 47 HZ -0.30 -0.01 -0.05 -0.04 7.32 6.92 2jtfA4 GLU 48 H 0.28 0.14 -0.01 -0.55 8.60 8.45 2jtfA4 GLU 48 HA 0.09 0.20 0.67 -0.75 4.29 4.50 2jtfA4 GLU 48 HB2 0.04 0.06 0.07 -0.04 2.09 2.22 2jtfA4 GLU 48 HB3 0.30 -0.03 0.17 -0.04 1.99 2.38 2jtfA4 GLU 48 HG2 0.11 0.02 0.03 -0.04 2.34 2.46 2jtfA4 GLU 48 HG3 0.04 0.02 0.03 -0.04 2.34 2.38 2jtfA4 ARG 49 H 0.22 0.54 -0.13 -0.55 8.46 8.54 2jtfA4 ARG 49 HA 0.29 0.01 0.36 -0.75 4.34 4.24 2jtfA4 ARG 49 HB2 0.13 -0.01 -0.01 -0.04 1.90 1.97 2jtfA4 ARG 49 HB3 0.12 0.03 -0.13 -0.04 1.80 1.79 2jtfA4 ARG 49 HG2 0.13 -0.04 -0.18 -0.04 1.67 1.53 2jtfA4 ARG 49 HG3 0.18 0.05 -0.32 -0.04 1.67 1.54 2jtfA4 ARG 49 HD2 0.07 -0.03 -0.07 -0.04 3.22 3.16 2jtfA4 ARG 49 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 2jtfA4 TRP 50 H 0.48 0.23 0.00 -0.55 7.97 8.13 2jtfA4 TRP 50 HA 0.01 0.25 0.97 -0.75 4.62 5.10 2jtfA4 TRP 50 HB2 -0.10 -0.04 0.08 -0.04 3.23 3.13 2jtfA4 TRP 50 HB3 -0.05 -0.03 -0.05 -0.04 3.23 3.06 2jtfA4 TRP 50 HD1 -0.07 0.35 -0.13 -0.04 7.22 7.33 2jtfA4 TRP 50 HE1 -0.14 0.07 -0.15 -0.04 10.20 9.93 2jtfA4 TRP 50 HE3 -0.29 -0.73 0.19 -0.04 7.59 6.71 2jtfA4 TRP 50 HZ2 -0.23 0.00 -0.07 -0.04 7.44 7.10 2jtfA4 TRP 50 HZ3 -0.34 0.12 0.06 -0.04 7.13 6.93 2jtfA4 TRP 50 HH2 -0.26 0.02 -0.01 -0.04 7.19 6.91 2jtfA4 SER 51 H 0.11 0.43 0.03 -0.55 8.46 8.48 2jtfA4 SER 51 HA -0.01 0.06 0.36 -0.75 4.49 4.15 2jtfA4 SER 51 HB2 -0.28 0.04 0.14 -0.04 3.95 3.80 2jtfA4 SER 51 HB3 -0.17 0.02 0.07 -0.04 3.93 3.81 2jtfA4 HIS 52 H -0.04 0.28 0.35 -0.55 8.41 8.46 2jtfA4 HIS 52 HA -0.02 0.16 0.60 -0.75 4.63 4.62 2jtfA4 HIS 52 HB2 -0.11 -0.01 0.08 -0.04 3.26 3.18 2jtfA4 HIS 52 HB3 -0.12 -0.06 0.18 -0.04 3.20 3.16 2jtfA4 HIS 52 HD2 -0.03 0.03 0.03 -0.04 6.97 6.96 2jtfA4 HIS 52 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 2jtfA4 ARG 53 H 0.04 0.11 0.13 -0.55 8.46 8.19 2jtfA4 ARG 53 HA -0.18 0.17 0.68 -0.75 4.34 4.25 2jtfA4 ARG 53 HB2 0.25 0.02 0.12 -0.04 1.90 2.24 2jtfA4 ARG 53 HB3 0.03 -0.02 0.25 -0.04 1.80 2.02 2jtfA4 ARG 53 HG2 0.03 -0.07 0.01 -0.04 1.67 1.60 2jtfA4 ARG 53 HG3 0.05 0.04 0.09 -0.04 1.67 1.81 2jtfA4 ARG 53 HD2 -0.29 0.05 -0.02 -0.04 3.22 2.92 2jtfA4 ARG 53 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.12 2jtfA4 TYR 54 H -0.38 0.19 0.21 -0.55 8.29 7.76 2jtfA4 TYR 54 HA 0.13 -0.02 0.76 -0.75 4.56 4.68 2jtfA4 TYR 54 HB2 0.05 0.09 0.24 -0.04 3.06 3.41 2jtfA4 TYR 54 HB3 0.05 0.06 -0.01 -0.04 2.98 3.04 2jtfA4 TYR 54 HD2 -0.45 0.03 -0.11 -0.04 7.15 6.58 2jtfA4 TYR 54 HE2 -0.24 0.01 -0.03 -0.04 6.85 6.55 2jtfA4 ASP 55 H -0.09 0.14 0.20 -0.55 8.40 8.10 2jtfA4 ASP 55 HA -0.08 0.36 1.04 -0.75 4.63 5.20 2jtfA4 ASP 55 HB2 -0.34 0.02 -0.00 -0.04 2.71 2.35 2jtfA4 ASP 55 HB3 -0.45 0.04 -0.19 -0.04 2.70 2.06 2jtfA4 GLU 56 H -0.11 0.63 0.32 -0.55 8.60 8.89 2jtfA4 GLU 56 HA 0.00 0.05 0.35 -0.75 4.29 3.94 2jtfA4 GLU 56 HB2 0.38 0.18 0.14 -0.04 2.09 2.75 2jtfA4 GLU 56 HB3 0.49 -0.02 -0.09 -0.04 1.99 2.33 2jtfA4 GLU 56 HG2 0.23 0.09 -0.20 -0.04 2.34 2.42 2jtfA4 GLU 56 HG3 0.19 -0.05 0.14 -0.04 2.34 2.58 2jtfA4 TRP 57 H 0.18 0.17 0.14 -0.55 7.97 7.92 2jtfA4 TRP 57 HA -0.12 0.30 0.97 -0.75 4.62 5.02 2jtfA4 TRP 57 HB2 -0.14 0.01 0.16 -0.04 3.23 3.21 2jtfA4 TRP 57 HB3 -0.25 0.01 -0.08 -0.04 3.23 2.86 2jtfA4 TRP 57 HD1 -0.06 0.02 0.00 -0.04 7.22 7.14 2jtfA4 TRP 57 HE1 -0.05 0.04 -0.06 -0.04 10.20 10.08 2jtfA4 TRP 57 HE3 -0.19 0.01 -0.47 -0.04 7.59 6.89 2jtfA4 TRP 57 HZ2 -0.05 0.04 -0.09 -0.04 7.44 7.31 2jtfA4 TRP 57 HZ3 -0.13 -0.04 -0.34 -0.04 7.13 6.57 2jtfA4 TRP 57 HH2 -0.06 0.01 -0.18 -0.04 7.19 6.91 2jtfA4 ILE 58 H -0.01 0.61 0.40 -0.55 8.25 8.71 2jtfA4 ILE 58 HA -0.09 0.22 0.97 -0.75 4.18 4.53 2jtfA4 ILE 58 HB 0.06 0.02 0.07 -0.04 1.89 2.00 2jtfA4 ILE 58 HG12 0.20 0.09 -0.15 -0.04 1.49 1.59 2jtfA4 ILE 58 HG13 0.18 -0.03 -0.46 -0.04 1.21 0.87 2jtfA4 ILE 58 HG23 0.17 0.05 0.04 -0.04 0.93 1.15 2jtfA4 ILE 58 HD13 0.39 -0.01 -0.06 -0.04 0.88 1.15 2jtfA4 TYR 59 H 0.08 0.07 0.13 -0.55 8.29 8.03 2jtfA4 TYR 59 HA -0.28 0.26 0.84 -0.75 4.56 4.62 2jtfA4 TYR 59 HB2 0.01 -0.06 -0.01 -0.04 3.06 2.95 2jtfA4 TYR 59 HB3 -0.15 0.15 0.19 -0.04 2.98 3.13 2jtfA4 TYR 59 HD2 -0.08 0.10 -0.08 -0.04 7.15 7.05 2jtfA4 TYR 59 HE2 -0.04 -0.01 -0.08 -0.04 6.85 6.68 2jtfA4 TRP 60 H -0.16 0.38 0.10 -0.55 7.97 7.74 2jtfA4 TRP 60 HA 0.15 -0.03 0.37 -0.75 4.62 4.35 2jtfA4 TRP 60 HB2 0.14 0.06 0.17 -0.04 3.23 3.56 2jtfA4 TRP 60 HB3 0.15 0.00 0.02 -0.04 3.23 3.37 2jtfA4 TRP 60 HD1 0.13 0.04 0.06 -0.04 7.22 7.41 2jtfA4 TRP 60 HE1 0.14 0.10 0.03 -0.04 10.20 10.43 2jtfA4 TRP 60 HE3 0.17 -0.02 -0.16 -0.04 7.59 7.54 2jtfA4 TRP 60 HZ2 0.25 -0.01 0.09 -0.04 7.44 7.72 2jtfA4 TRP 60 HZ3 0.26 -0.04 -0.20 -0.04 7.13 7.11 2jtfA4 TRP 60 HH2 0.19 -0.07 -0.18 -0.04 7.19 7.09 2jtfA4 ASP 61 H 0.32 0.11 0.20 -0.55 8.40 8.48 2jtfA4 ASP 61 HA 0.27 -0.15 0.42 -0.75 4.63 4.41 2jtfA4 ASP 61 HB2 0.18 0.01 0.15 -0.04 2.71 3.02 2jtfA4 ASP 61 HB3 0.18 0.11 0.08 -0.04 2.70 3.03 2jtfA4 SER 62 H 0.25 0.09 -0.12 -0.55 8.46 8.13 2jtfA4 SER 62 HA 0.17 0.31 0.71 -0.75 4.49 4.92 2jtfA4 SER 62 HB2 0.24 0.06 0.06 -0.04 3.95 4.27 2jtfA4 SER 62 HB3 0.28 0.05 -0.09 -0.04 3.93 4.13 2jtfA4 ASN 63 H 0.24 -0.18 -0.02 -0.55 8.53 8.03 2jtfA4 ASN 63 HA 0.19 0.18 0.48 -0.75 4.76 4.86 2jtfA4 ASN 63 HB2 0.13 0.02 0.01 -0.04 2.88 3.00 2jtfA4 ASN 63 HB3 0.14 0.25 -0.03 -0.04 2.79 3.11 2jtfA4 ASN 63 HD21 0.13 0.10 -0.10 -0.04 7.03 7.12 2jtfA4 ASN 63 HD22 0.16 -0.01 -0.05 -0.04 7.74 7.80 2jtfA4 ARG 64 H 0.21 -0.01 0.15 -0.55 8.46 8.26 2jtfA4 ARG 64 HA -0.10 0.30 0.89 -0.75 4.34 4.68 2jtfA4 ARG 64 HB2 0.20 -0.07 0.03 -0.04 1.90 2.02 2jtfA4 ARG 64 HB3 0.16 0.02 0.30 -0.04 1.80 2.25 2jtfA4 ARG 64 HG2 -0.15 0.01 0.11 -0.04 1.67 1.59 2jtfA4 ARG 64 HG3 0.01 0.11 -0.21 -0.04 1.67 1.53 2jtfA4 ARG 64 HD2 0.40 0.12 0.07 -0.04 3.22 3.77 2jtfA4 ARG 64 HD3 0.15 -0.05 -0.16 -0.04 3.22 3.12 2jtfA4 LEU 65 H 0.40 0.12 0.01 -0.55 8.37 8.36 2jtfA4 LEU 65 HA 0.32 0.28 1.20 -0.75 4.35 5.40 2jtfA4 LEU 65 HB2 0.23 -0.19 0.06 -0.04 1.64 1.70 2jtfA4 LEU 65 HB3 0.24 -0.08 0.05 -0.04 1.64 1.81 2jtfA4 LEU 65 HG 0.12 0.02 -0.06 -0.04 1.64 1.68 2jtfA4 LEU 65 HD13 0.07 0.04 0.01 -0.04 0.93 1.00 2jtfA4 LEU 65 HD23 0.05 0.05 -0.11 -0.04 0.89 0.84 2jtfA4 ARG 66 H 0.33 0.86 0.37 -0.55 8.46 9.47 2jtfA4 ARG 66 HA 0.08 0.19 0.89 -0.75 4.34 4.75 2jtfA4 ARG 66 HB2 -0.25 -0.01 -0.14 -0.04 1.90 1.46 2jtfA4 ARG 66 HB3 0.23 -0.04 0.09 -0.04 1.80 2.05 2jtfA4 ARG 66 HG2 -0.04 0.22 -0.15 -0.04 1.67 1.65 2jtfA4 ARG 66 HG3 -0.19 0.02 -0.00 -0.04 1.67 1.46 2jtfA4 ARG 66 HD2 -0.02 -0.06 -0.09 -0.04 3.22 3.00 2jtfA4 ARG 66 HD3 -0.14 0.00 -0.08 -0.04 3.22 2.97 2jtfA4 PRO 67 HA -0.04 -0.04 0.60 -0.51 4.44 4.45 2jtfA4 PRO 67 HB2 -0.04 0.05 0.12 -0.04 2.28 2.37 2jtfA4 PRO 67 HB3 0.00 -0.02 0.11 -0.04 2.02 2.08 2jtfA4 PRO 67 HG2 -0.00 0.18 -0.03 -0.04 2.03 2.14 2jtfA4 PRO 67 HG3 0.05 0.06 0.01 -0.04 2.03 2.10 2jtfA4 PRO 67 HD2 0.03 0.19 0.21 -0.04 3.68 4.06 2jtfA4 PRO 67 HD3 0.12 0.05 -0.02 -0.04 3.65 3.77 2jtfA4 LEU 68 H -0.09 0.18 0.09 -0.55 8.37 8.00 2jtfA4 LEU 68 HA -0.05 -0.01 0.33 -0.75 4.35 3.86 2jtfA4 LEU 68 HB2 -0.09 0.30 -0.03 -0.04 1.64 1.78 2jtfA4 LEU 68 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 2jtfA4 LEU 68 HG -0.03 -0.20 0.11 -0.04 1.64 1.49 2jtfA4 LEU 68 HD13 -0.04 0.03 0.02 -0.04 0.93 0.90 2jtfA4 LEU 68 HD23 -0.02 0.02 0.01 -0.04 0.89 0.87 2jtfA4 GLU 69 H -0.03 0.10 0.13 -0.55 8.60 8.26 2jtfA4 GLU 69 HA -0.04 0.14 0.45 -0.75 4.29 4.09 2jtfA4 GLU 69 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 2jtfA4 GLU 69 HB3 -0.03 0.00 0.12 -0.04 1.99 2.05 2jtfA4 GLU 69 HG2 -0.02 -0.11 0.10 -0.04 2.34 2.26 2jtfA4 GLU 69 HG3 -0.02 0.02 -0.15 -0.04 2.34 2.15 2jtfA4 ARG 70 H -0.02 -0.10 -0.46 -0.55 8.46 7.33 2jtfA4 ARG 70 HA -0.01 0.01 0.05 -0.75 4.34 3.63 2jtfA4 ARG 70 HB2 -0.02 0.05 -0.30 -0.04 1.90 1.59 2jtfA4 ARG 70 HB3 -0.02 0.25 0.12 -0.04 1.80 2.12 2jtfA4 ARG 70 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.64 2jtfA4 ARG 70 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2jtfA4 ARG 70 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 2jtfA4 ARG 70 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19