============================================================================= 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. HIS 7 0.900 26.223 59.781 59.139 -99.200 -91.000 HIS 11 0.900 24.010 53.156 66.345 -99.200 -91.000 TRP 18 1.040 13.868 42.887 67.276 -99.200 -91.000 TRP6 18 1.020 14.219 44.130 65.302 -99.200 -91.000 TRP 36 1.040 1.836 53.317 65.256 -99.200 -91.000 TRP6 36 1.020 0.000 54.172 66.466 -99.200 -91.000 HIS 44 0.900 1.143 61.009 56.057 -99.200 -91.000 PHE 51 1.000 0.508 54.334 58.070 -99.200 -91.000 TYR 63 0.840 1.692 37.485 62.506 -99.200 -91.000 HIS 65 0.900 5.095 37.035 72.879 -99.200 -91.000 TRP 70 1.040 -3.878 34.581 73.428 -99.200 -91.000 TRP6 70 1.020 -3.125 35.065 75.611 -99.200 -91.000 HIS 74 0.900 -9.259 28.105 72.684 -99.200 -91.000 TRP 89 1.040 -1.257 44.984 67.738 -99.200 -91.000 TRP6 89 1.020 -1.673 46.901 66.426 -99.200 -91.000 TYR 92 0.840 -1.742 48.289 76.618 -99.200 -91.000 PHE 100 1.000 -6.843 63.189 70.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpfA6 LYS 1 H -0.00 0.00 0.08 -0.55 8.42 7.95 2jpfA6 LYS 1 HA -0.00 0.02 0.17 -0.75 4.32 3.76 2jpfA6 LYS 1 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 2jpfA6 LYS 1 HB3 0.00 0.01 -0.09 -0.04 1.79 1.67 2jpfA6 LYS 1 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2jpfA6 LYS 1 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 2jpfA6 LYS 1 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.60 2jpfA6 LYS 1 HD3 0.00 0.02 -0.06 -0.04 1.68 1.59 2jpfA6 LYS 1 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2jpfA6 LYS 1 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94 2jpfA6 GLN 2 H 0.00 0.06 0.09 -0.55 8.47 8.07 2jpfA6 GLN 2 HA 0.00 0.15 0.49 -0.75 4.36 4.25 2jpfA6 GLN 2 HB2 0.00 -0.06 0.17 -0.04 2.15 2.21 2jpfA6 GLN 2 HB3 0.00 0.01 -0.01 -0.04 2.02 1.99 2jpfA6 GLN 2 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2jpfA6 GLN 2 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 2jpfA6 GLN 2 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 2jpfA6 GLN 2 HE22 0.00 0.02 0.02 -0.04 7.69 7.68 2jpfA6 GLN 3 H -0.00 0.02 -0.02 -0.55 8.47 7.92 2jpfA6 GLN 3 HA -0.00 0.01 0.22 -0.75 4.36 3.83 2jpfA6 GLN 3 HB2 -0.00 0.03 -0.50 -0.04 2.15 1.64 2jpfA6 GLN 3 HB3 -0.00 0.08 0.19 -0.04 2.02 2.25 2jpfA6 GLN 3 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 2jpfA6 GLN 3 HG3 -0.01 -0.00 0.00 -0.04 2.39 2.34 2jpfA6 GLN 3 HE21 -0.00 0.07 -0.13 -0.04 6.97 6.86 2jpfA6 GLN 3 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 2jpfA6 LEU 4 H 0.00 -0.04 -0.23 -0.55 8.37 7.56 2jpfA6 LEU 4 HA 0.01 0.15 0.52 -0.75 4.35 4.28 2jpfA6 LEU 4 HB2 0.01 0.02 -0.03 -0.04 1.64 1.60 2jpfA6 LEU 4 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 2jpfA6 LEU 4 HG 0.00 -0.03 0.16 -0.04 1.64 1.73 2jpfA6 LEU 4 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 2jpfA6 LEU 4 HD23 0.00 -0.02 0.01 -0.04 0.89 0.85 2jpfA6 GLN 5 H 0.01 0.34 0.22 -0.55 8.47 8.50 2jpfA6 GLN 5 HA 0.01 0.08 0.75 -0.75 4.36 4.44 2jpfA6 GLN 5 HB2 -0.00 -0.01 0.00 -0.04 2.15 2.10 2jpfA6 GLN 5 HB3 -0.00 -0.03 -0.31 -0.04 2.02 1.63 2jpfA6 GLN 5 HG2 -0.02 0.08 -0.03 -0.04 2.40 2.39 2jpfA6 GLN 5 HG3 -0.02 0.06 -0.31 -0.04 2.39 2.08 2jpfA6 GLN 5 HE21 -0.04 0.02 -0.03 -0.04 6.97 6.87 2jpfA6 GLN 5 HE22 -0.03 -0.03 -0.04 -0.04 7.69 7.55 2jpfA6 GLU 6 H 0.02 0.10 0.06 -0.55 8.60 8.23 2jpfA6 GLU 6 HA 0.06 0.02 0.42 -0.75 4.29 4.04 2jpfA6 GLU 6 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2jpfA6 GLU 6 HB3 0.05 0.09 -0.14 -0.04 1.99 1.95 2jpfA6 GLU 6 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 2jpfA6 GLU 6 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 2jpfA6 HIS 7 H 0.19 0.08 0.17 -0.55 8.41 8.30 2jpfA6 HIS 7 HA 0.01 0.10 0.38 -0.75 4.63 4.37 2jpfA6 HIS 7 HB2 0.03 -0.06 0.19 -0.04 3.26 3.38 2jpfA6 HIS 7 HB3 0.03 0.03 -0.02 -0.04 3.20 3.19 2jpfA6 HIS 7 HD2 0.02 -0.00 0.00 -0.04 6.97 6.95 2jpfA6 HIS 7 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 2jpfA6 ALA 8 H 0.12 0.08 -0.13 -0.55 8.40 7.92 2jpfA6 ALA 8 HA 0.03 0.26 0.70 -0.75 4.34 4.58 2jpfA6 ALA 8 HB3 0.06 0.01 -0.07 -0.04 1.41 1.38 2jpfA6 PRO 9 HA 0.02 0.08 0.39 -0.51 4.44 4.42 2jpfA6 PRO 9 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2jpfA6 PRO 9 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2jpfA6 PRO 9 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 2jpfA6 PRO 9 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 2jpfA6 PRO 9 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 2jpfA6 PRO 9 HD3 0.01 0.21 0.13 -0.04 3.65 3.96 2jpfA6 SER 10 H 0.03 0.17 -0.36 -0.55 8.46 7.75 2jpfA6 SER 10 HA 0.04 0.12 0.74 -0.75 4.49 4.63 2jpfA6 SER 10 HB2 0.01 0.01 -0.05 -0.04 3.95 3.87 2jpfA6 SER 10 HB3 0.00 -0.05 -0.21 -0.04 3.93 3.63 2jpfA6 HIS 11 H 0.11 0.13 0.04 -0.55 8.41 8.14 2jpfA6 HIS 11 HA -0.01 0.19 0.67 -0.75 4.63 4.73 2jpfA6 HIS 11 HB2 -0.01 0.04 0.04 -0.04 3.26 3.29 2jpfA6 HIS 11 HB3 -0.02 -0.06 0.13 -0.04 3.20 3.20 2jpfA6 HIS 11 HD2 -0.01 0.00 0.00 -0.04 6.97 6.92 2jpfA6 HIS 11 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2jpfA6 ALA 12 H 0.08 0.08 0.06 -0.55 8.40 8.07 2jpfA6 ALA 12 HA -0.12 0.23 0.80 -0.75 4.34 4.50 2jpfA6 ALA 12 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2jpfA6 ASN 13 H -0.09 0.30 0.01 -0.55 8.53 8.21 2jpfA6 ASN 13 HA -0.04 0.02 0.28 -0.75 4.76 4.27 2jpfA6 ASN 13 HB2 -0.08 0.03 0.12 -0.04 2.88 2.91 2jpfA6 ASN 13 HB3 -0.05 0.01 -0.01 -0.04 2.79 2.71 2jpfA6 ASN 13 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.92 2jpfA6 ASN 13 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.68 2jpfA6 LEU 14 H -0.02 0.17 0.27 -0.55 8.37 8.24 2jpfA6 LEU 14 HA -0.02 0.05 0.34 -0.75 4.35 3.96 2jpfA6 LEU 14 HB2 -0.03 0.08 -0.33 -0.04 1.64 1.31 2jpfA6 LEU 14 HB3 -0.03 -0.01 0.19 -0.04 1.64 1.76 2jpfA6 LEU 14 HG -0.01 0.01 0.04 -0.04 1.64 1.63 2jpfA6 LEU 14 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2jpfA6 LEU 14 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 2jpfA6 ASP 15 H -0.04 0.46 -0.61 -0.55 8.40 7.66 2jpfA6 ASP 15 HA -0.06 -0.03 0.12 -0.75 4.63 3.91 2jpfA6 ASP 15 HB2 -0.03 -0.00 0.15 -0.04 2.71 2.78 2jpfA6 ASP 15 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.62 2jpfA6 VAL 16 H -0.08 0.32 -0.81 -0.55 8.24 7.12 2jpfA6 VAL 16 HA -0.07 0.04 0.55 -0.75 4.13 3.90 2jpfA6 VAL 16 HB -0.07 -0.09 0.05 -0.04 2.12 1.97 2jpfA6 VAL 16 HG13 -0.04 -0.04 -0.01 -0.04 0.97 0.84 2jpfA6 VAL 16 HG23 -0.09 0.03 -0.14 -0.04 0.95 0.70 2jpfA6 LYS 17 H -0.10 0.05 0.10 -0.55 8.42 7.92 2jpfA6 LYS 17 HA -0.42 0.22 0.83 -0.75 4.32 4.21 2jpfA6 LYS 17 HB2 -0.05 -0.07 -0.10 -0.04 1.87 1.61 2jpfA6 LYS 17 HB3 -0.11 -0.05 0.07 -0.04 1.79 1.65 2jpfA6 LYS 17 HG2 -0.08 0.04 -0.10 -0.04 1.46 1.27 2jpfA6 LYS 17 HG3 -0.11 0.05 -0.44 -0.04 1.46 0.92 2jpfA6 LYS 17 HD2 -0.03 -0.14 -0.11 -0.04 1.69 1.37 2jpfA6 LYS 17 HD3 -0.00 0.03 -0.28 -0.04 1.68 1.39 2jpfA6 LYS 17 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.94 2jpfA6 LYS 17 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 2jpfA6 TRP 18 H -0.52 0.12 0.07 -0.55 7.97 7.09 2jpfA6 TRP 18 HA -0.02 0.08 0.31 -0.75 4.62 4.23 2jpfA6 TRP 18 HB2 -0.02 0.12 0.08 -0.04 3.23 3.37 2jpfA6 TRP 18 HB3 -0.02 -0.05 0.24 -0.04 3.23 3.36 2jpfA6 TRP 18 HD1 -0.01 0.06 0.09 -0.04 7.22 7.32 2jpfA6 TRP 18 HE1 -0.00 0.03 0.04 -0.04 10.20 10.22 2jpfA6 TRP 18 HE3 -0.02 -0.05 0.03 -0.04 7.59 7.51 2jpfA6 TRP 18 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 2jpfA6 TRP 18 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 2jpfA6 TRP 18 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.15 2jpfA6 LEU 19 H 0.23 0.18 0.16 -0.55 8.37 8.40 2jpfA6 LEU 19 HA 0.04 0.04 0.31 -0.75 4.35 3.99 2jpfA6 LEU 19 HB2 0.04 0.27 0.04 -0.04 1.64 1.94 2jpfA6 LEU 19 HB3 0.01 -0.02 -0.18 -0.04 1.64 1.40 2jpfA6 LEU 19 HG -0.11 -0.03 -0.03 -0.04 1.64 1.43 2jpfA6 LEU 19 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 2jpfA6 LEU 19 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 2jpfA6 ASP 20 H 0.11 0.03 -0.40 -0.55 8.40 7.60 2jpfA6 ASP 20 HA -0.09 0.16 0.89 -0.75 4.63 4.83 2jpfA6 ASP 20 HB2 -0.30 0.01 -0.08 -0.04 2.71 2.29 2jpfA6 ASP 20 HB3 -0.01 -0.00 -0.02 -0.04 2.70 2.63 2jpfA6 GLY 21 H -0.03 0.23 0.01 -0.55 8.43 8.08 2jpfA6 GLY 21 HA2 0.04 0.04 0.28 -0.51 4.01 3.86 2jpfA6 GLY 21 HA3 0.08 0.14 0.65 -0.51 4.01 4.37 2jpfA6 LEU 22 H 0.01 0.20 -0.14 -0.55 8.37 7.89 2jpfA6 LEU 22 HA -0.01 0.02 0.38 -0.75 4.35 3.99 2jpfA6 LEU 22 HB2 -0.01 0.06 0.07 -0.04 1.64 1.71 2jpfA6 LEU 22 HB3 -0.02 -0.06 -0.15 -0.04 1.64 1.37 2jpfA6 LEU 22 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 2jpfA6 LEU 22 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 2jpfA6 LEU 22 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 2jpfA6 ARG 23 H -0.00 0.11 0.23 -0.55 8.46 8.24 2jpfA6 ARG 23 HA 0.01 0.17 0.69 -0.75 4.34 4.45 2jpfA6 ARG 23 HB2 0.01 -0.01 0.22 -0.04 1.90 2.07 2jpfA6 ARG 23 HB3 0.01 0.01 0.01 -0.04 1.80 1.78 2jpfA6 ARG 23 HG2 0.02 -0.01 0.05 -0.04 1.67 1.68 2jpfA6 ARG 23 HG3 0.02 0.09 0.01 -0.04 1.67 1.74 2jpfA6 ARG 23 HD2 0.02 0.02 0.05 -0.04 3.22 3.26 2jpfA6 ARG 23 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2jpfA6 ALA 24 H -0.00 0.16 0.13 -0.55 8.40 8.14 2jpfA6 ALA 24 HA -0.00 0.10 0.72 -0.75 4.34 4.40 2jpfA6 ALA 24 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.37 2jpfA6 GLY 25 H -0.01 0.08 0.08 -0.55 8.43 8.04 2jpfA6 GLY 25 HA2 -0.01 0.12 0.42 -0.51 4.01 4.04 2jpfA6 GLY 25 HA3 -0.02 0.16 0.44 -0.51 4.01 4.09 2jpfA6 SER 26 H -0.02 0.16 0.05 -0.55 8.46 8.10 2jpfA6 SER 26 HA -0.02 0.42 0.62 -0.75 4.49 4.76 2jpfA6 SER 26 HB2 -0.04 0.07 0.05 -0.04 3.95 3.99 2jpfA6 SER 26 HB3 -0.05 0.03 0.09 -0.04 3.93 3.96 2jpfA6 MET 27 H -0.01 -0.08 -0.87 -0.55 8.47 6.96 2jpfA6 MET 27 HA -0.01 0.06 0.26 -0.75 4.52 4.07 2jpfA6 MET 27 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.13 2jpfA6 MET 27 HB3 -0.00 0.08 -0.03 -0.04 2.03 2.04 2jpfA6 MET 27 HG2 -0.00 0.07 0.02 -0.04 2.63 2.68 2jpfA6 MET 27 HG3 -0.01 -0.22 0.01 -0.04 2.56 2.30 2jpfA6 MET 27 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2jpfA6 ALA 28 H -0.01 0.04 -0.13 -0.55 8.40 7.76 2jpfA6 ALA 28 HA -0.01 0.16 0.62 -0.75 4.34 4.36 2jpfA6 ALA 28 HB3 -0.00 -0.03 0.08 -0.04 1.41 1.42 2jpfA6 LEU 29 H -0.01 0.06 0.03 -0.55 8.37 7.91 2jpfA6 LEU 29 HA -0.00 0.18 0.77 -0.75 4.35 4.54 2jpfA6 LEU 29 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.67 2jpfA6 LEU 29 HB3 0.00 -0.01 -0.14 -0.04 1.64 1.46 2jpfA6 LEU 29 HG 0.00 0.06 -0.10 -0.04 1.64 1.56 2jpfA6 LEU 29 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 2jpfA6 LEU 29 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2jpfA6 GLN 30 H -0.00 0.21 0.10 -0.55 8.47 8.23 2jpfA6 GLN 30 HA -0.03 0.10 0.67 -0.75 4.36 4.35 2jpfA6 GLN 30 HB2 -0.04 0.15 0.16 -0.04 2.15 2.38 2jpfA6 GLN 30 HB3 0.01 -0.20 0.15 -0.04 2.02 1.94 2jpfA6 GLN 30 HG2 -0.06 -0.18 0.05 -0.04 2.40 2.16 2jpfA6 GLN 30 HG3 -0.10 0.14 0.04 -0.04 2.39 2.43 2jpfA6 GLN 30 HE21 -0.30 0.02 -0.01 -0.04 6.97 6.64 2jpfA6 GLN 30 HE22 -0.98 0.02 -0.01 -0.04 7.69 6.68 2jpfA6 GLY 31 H -0.01 0.31 0.19 -0.55 8.43 8.38 2jpfA6 GLY 31 HA2 0.02 0.12 0.43 -0.51 4.01 4.07 2jpfA6 GLY 31 HA3 0.00 0.15 0.26 -0.51 4.01 3.91 2jpfA6 ASP 32 H 0.01 0.04 -0.19 -0.55 8.40 7.71 2jpfA6 ASP 32 HA 0.03 0.20 0.45 -0.75 4.63 4.57 2jpfA6 ASP 32 HB2 0.01 0.08 0.06 -0.04 2.71 2.82 2jpfA6 ASP 32 HB3 0.02 -0.08 0.10 -0.04 2.70 2.69 2jpfA6 VAL 33 H 0.07 0.08 -0.10 -0.55 8.24 7.74 2jpfA6 VAL 33 HA 0.25 0.14 0.59 -0.75 4.13 4.35 2jpfA6 VAL 33 HB 0.29 0.09 0.03 -0.04 2.12 2.49 2jpfA6 VAL 33 HG13 0.12 0.00 -0.02 -0.04 0.97 1.03 2jpfA6 VAL 33 HG23 0.10 0.04 -0.04 -0.04 0.95 1.01 2jpfA6 LYS 34 H 0.11 0.17 -0.34 -0.55 8.42 7.80 2jpfA6 LYS 34 HA 0.12 0.03 0.43 -0.75 4.32 4.15 2jpfA6 LYS 34 HB2 0.05 0.02 0.10 -0.04 1.87 2.01 2jpfA6 LYS 34 HB3 0.05 -0.07 0.21 -0.04 1.79 1.93 2jpfA6 LYS 34 HG2 0.02 0.03 -0.39 -0.04 1.46 1.09 2jpfA6 LYS 34 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.37 2jpfA6 LYS 34 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.52 2jpfA6 LYS 34 HD3 0.02 -0.04 -0.14 -0.04 1.68 1.47 2jpfA6 LYS 34 HE2 0.00 -0.01 -0.09 -0.04 2.99 2.85 2jpfA6 LYS 34 HE3 0.00 0.01 -0.13 -0.04 2.99 2.83 2jpfA6 VAL 35 H 0.10 0.30 -0.37 -0.55 8.24 7.72 2jpfA6 VAL 35 HA 0.03 0.08 0.50 -0.75 4.13 3.99 2jpfA6 VAL 35 HB 0.03 -0.04 0.03 -0.04 2.12 2.11 2jpfA6 VAL 35 HG13 0.02 -0.02 0.05 -0.04 0.97 0.98 2jpfA6 VAL 35 HG23 0.09 0.02 -0.05 -0.04 0.95 0.97 2jpfA6 TRP 36 H 0.29 0.19 -0.40 -0.55 7.97 7.51 2jpfA6 TRP 36 HA 0.04 -0.04 0.33 -0.75 4.62 4.19 2jpfA6 TRP 36 HB2 0.05 -0.05 0.16 -0.04 3.23 3.35 2jpfA6 TRP 36 HB3 0.07 0.31 0.15 -0.04 3.23 3.72 2jpfA6 TRP 36 HD1 0.10 -0.11 0.14 -0.04 7.22 7.30 2jpfA6 TRP 36 HE1 0.23 -0.01 0.00 -0.04 10.20 10.38 2jpfA6 TRP 36 HE3 0.10 0.16 0.05 -0.04 7.59 7.86 2jpfA6 TRP 36 HZ2 0.11 -0.01 -0.02 -0.04 7.44 7.47 2jpfA6 TRP 36 HZ3 0.08 0.06 0.08 -0.04 7.13 7.31 2jpfA6 TRP 36 HH2 0.05 0.04 0.02 -0.04 7.19 7.26 2jpfA6 MET 37 H -0.07 0.20 -0.92 -0.55 8.47 7.13 2jpfA6 MET 37 HA -0.77 0.08 0.55 -0.75 4.52 3.63 2jpfA6 MET 37 HB2 -0.24 0.01 0.11 -0.04 2.15 1.99 2jpfA6 MET 37 HB3 -0.19 0.09 0.07 -0.04 2.03 1.96 2jpfA6 MET 37 HG2 -0.23 0.36 -0.07 -0.04 2.63 2.64 2jpfA6 MET 37 HG3 -0.39 -0.08 -0.01 -0.04 2.56 2.04 2jpfA6 MET 37 HE3 -0.11 -0.02 -0.02 -0.04 2.10 1.91 2jpfA6 GLN 38 H -0.09 0.24 0.14 -0.55 8.47 8.22 2jpfA6 GLN 38 HA -0.07 0.06 0.43 -0.75 4.36 4.03 2jpfA6 GLN 38 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.19 2jpfA6 GLN 38 HB3 -0.03 0.08 0.21 -0.04 2.02 2.23 2jpfA6 GLN 38 HG2 -0.00 0.07 0.21 -0.04 2.40 2.63 2jpfA6 GLN 38 HG3 -0.00 0.02 -0.27 -0.04 2.39 2.09 2jpfA6 GLN 38 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2jpfA6 GLN 38 HE22 -0.02 0.04 0.03 -0.04 7.69 7.70 2jpfA6 ASN 39 H -0.02 0.56 -0.41 -0.55 8.53 8.12 2jpfA6 ASN 39 HA 0.03 0.04 0.37 -0.75 4.76 4.46 2jpfA6 ASN 39 HB2 0.10 0.12 0.02 -0.04 2.88 3.08 2jpfA6 ASN 39 HB3 0.13 -0.06 -0.03 -0.04 2.79 2.79 2jpfA6 ASN 39 HD21 0.04 0.00 -0.08 -0.04 7.03 6.95 2jpfA6 ASN 39 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.60 2jpfA6 LEU 40 H -0.06 0.42 -0.13 -0.55 8.37 8.06 2jpfA6 LEU 40 HA 0.17 0.04 0.73 -0.75 4.35 4.53 2jpfA6 LEU 40 HB2 -0.26 0.06 0.03 -0.04 1.64 1.43 2jpfA6 LEU 40 HB3 0.06 -0.09 0.15 -0.04 1.64 1.72 2jpfA6 LEU 40 HG -0.37 0.24 0.36 -0.04 1.64 1.83 2jpfA6 LEU 40 HD13 -0.20 -0.04 0.03 -0.04 0.93 0.67 2jpfA6 LEU 40 HD23 0.36 -0.02 0.11 -0.04 0.89 1.29 2jpfA6 GLU 41 H -0.08 0.40 -0.24 -0.55 8.60 8.14 2jpfA6 GLU 41 HA -0.07 0.05 0.45 -0.75 4.29 3.96 2jpfA6 GLU 41 HB2 -0.11 0.11 0.06 -0.04 2.09 2.11 2jpfA6 GLU 41 HB3 -0.05 0.03 0.12 -0.04 1.99 2.05 2jpfA6 GLU 41 HG2 -0.07 0.01 -0.01 -0.04 2.34 2.24 2jpfA6 GLU 41 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.21 2jpfA6 ASP 42 H -0.00 0.56 -0.03 -0.55 8.40 8.38 2jpfA6 ASP 42 HA 0.01 0.11 0.56 -0.75 4.63 4.56 2jpfA6 ASP 42 HB2 0.00 -0.02 0.09 -0.04 2.71 2.75 2jpfA6 ASP 42 HB3 0.02 0.06 0.07 -0.04 2.70 2.80 2jpfA6 LEU 43 H 0.05 0.13 -0.43 -0.55 8.37 7.58 2jpfA6 LEU 43 HA 0.05 0.11 0.64 -0.75 4.35 4.40 2jpfA6 LEU 43 HB2 0.09 0.28 0.23 -0.04 1.64 2.19 2jpfA6 LEU 43 HB3 0.17 -0.11 0.27 -0.04 1.64 1.92 2jpfA6 LEU 43 HG 0.09 0.06 -0.22 -0.04 1.64 1.52 2jpfA6 LEU 43 HD13 0.08 -0.07 -0.34 -0.04 0.93 0.56 2jpfA6 LEU 43 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2jpfA6 HIS 44 H 0.17 0.48 0.15 -0.55 8.41 8.66 2jpfA6 HIS 44 HA 0.09 -0.05 0.09 -0.75 4.63 4.01 2jpfA6 HIS 44 HB2 -0.08 -0.09 0.20 -0.04 3.26 3.25 2jpfA6 HIS 44 HB3 -0.06 0.14 0.17 -0.04 3.20 3.41 2jpfA6 HIS 44 HD2 -0.07 -0.08 0.04 -0.04 6.97 6.81 2jpfA6 HIS 44 HE1 -0.04 0.00 -0.08 -0.04 7.75 7.59 2jpfA6 THR 45 H 0.11 0.27 -0.49 -0.55 8.28 7.62 2jpfA6 THR 45 HA 0.04 -0.03 0.25 -0.75 4.39 3.91 2jpfA6 THR 45 HB 0.04 0.18 0.09 -0.04 4.32 4.59 2jpfA6 THR 45 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.97 2jpfA6 ARG 46 H -0.00 0.48 -0.62 -0.55 8.46 7.76 2jpfA6 ARG 46 HA -0.03 0.08 0.79 -0.75 4.34 4.44 2jpfA6 ARG 46 HB2 0.00 0.05 0.10 -0.04 1.90 2.02 2jpfA6 ARG 46 HB3 0.00 -0.08 0.13 -0.04 1.80 1.82 2jpfA6 ARG 46 HG2 -0.01 0.00 0.04 -0.04 1.67 1.67 2jpfA6 ARG 46 HG3 0.00 -0.04 0.02 -0.04 1.67 1.61 2jpfA6 ARG 46 HD2 -0.00 -0.06 -0.06 -0.04 3.22 3.06 2jpfA6 ARG 46 HD3 -0.01 0.06 -0.29 -0.04 3.22 2.94 2jpfA6 ARG 47 H -0.01 0.47 0.10 -0.55 8.46 8.47 2jpfA6 ARG 47 HA -0.05 0.24 0.84 -0.75 4.34 4.61 2jpfA6 ARG 47 HB2 -0.01 0.08 -0.17 -0.04 1.90 1.76 2jpfA6 ARG 47 HB3 0.01 -0.11 0.03 -0.04 1.80 1.69 2jpfA6 ARG 47 HG2 0.00 -0.25 -0.09 -0.04 1.67 1.29 2jpfA6 ARG 47 HG3 -0.01 0.09 0.11 -0.04 1.67 1.82 2jpfA6 ARG 47 HD2 -0.01 0.03 0.01 -0.04 3.22 3.22 2jpfA6 ARG 47 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.20 2jpfA6 PRO 48 HA 0.27 0.11 0.53 -0.51 4.44 4.83 2jpfA6 PRO 48 HB2 0.21 0.03 0.02 -0.04 2.28 2.51 2jpfA6 PRO 48 HB3 0.03 0.12 0.12 -0.04 2.02 2.25 2jpfA6 PRO 48 HG2 0.04 -0.12 0.18 -0.04 2.03 2.09 2jpfA6 PRO 48 HG3 -0.02 0.13 0.10 -0.04 2.03 2.20 2jpfA6 PRO 48 HD2 -0.03 0.09 0.27 -0.04 3.68 3.97 2jpfA6 PRO 48 HD3 -0.15 0.35 0.13 -0.04 3.65 3.94 2jpfA6 ASP 49 H 0.06 0.24 0.06 -0.55 8.40 8.21 2jpfA6 ASP 49 HA 0.01 0.08 0.35 -0.75 4.63 4.32 2jpfA6 ASP 49 HB2 0.02 0.04 0.13 -0.04 2.71 2.85 2jpfA6 ASP 49 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.66 2jpfA6 GLU 50 H 0.03 0.08 -0.87 -0.55 8.60 7.29 2jpfA6 GLU 50 HA -0.06 0.13 0.68 -0.75 4.29 4.29 2jpfA6 GLU 50 HB2 0.02 0.11 -0.04 -0.04 2.09 2.14 2jpfA6 GLU 50 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 2jpfA6 GLU 50 HG2 -0.02 -0.04 -0.17 -0.04 2.34 2.07 2jpfA6 GLU 50 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.28 2jpfA6 PHE 51 H 0.16 0.37 -0.15 -0.55 8.34 8.17 2jpfA6 PHE 51 HA 0.05 -0.01 0.39 -0.75 4.62 4.30 2jpfA6 PHE 51 HB2 0.11 -0.06 0.25 -0.04 3.15 3.41 2jpfA6 PHE 51 HB3 0.11 0.08 0.39 -0.04 3.06 3.60 2jpfA6 PHE 51 HD2 0.11 -0.04 -0.20 -0.04 7.28 7.11 2jpfA6 PHE 51 HE2 0.20 -0.02 -0.06 -0.04 7.38 7.46 2jpfA6 PHE 51 HZ 0.17 0.01 -0.03 -0.04 7.32 7.42 2jpfA6 THR 52 H -0.87 0.29 -0.45 -0.55 8.28 6.71 2jpfA6 THR 52 HA -0.25 0.05 0.52 -0.75 4.39 3.96 2jpfA6 THR 52 HB -0.29 -0.04 0.05 -0.04 4.32 4.00 2jpfA6 THR 52 HG23 -1.51 0.01 -0.01 -0.04 1.22 -0.32 2jpfA6 ALA 53 H -0.15 0.38 -0.31 -0.55 8.40 7.77 2jpfA6 ALA 53 HA -0.07 -0.01 0.35 -0.75 4.34 3.85 2jpfA6 ALA 53 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 2jpfA6 ARG 54 H 0.03 0.29 -0.74 -0.55 8.46 7.49 2jpfA6 ARG 54 HA 0.05 0.12 0.54 -0.75 4.34 4.29 2jpfA6 ARG 54 HB2 0.14 0.08 0.10 -0.04 1.90 2.17 2jpfA6 ARG 54 HB3 0.09 -0.06 0.01 -0.04 1.80 1.79 2jpfA6 ARG 54 HG2 0.07 0.01 -0.03 -0.04 1.67 1.68 2jpfA6 ARG 54 HG3 0.09 0.33 0.05 -0.04 1.67 2.09 2jpfA6 ARG 54 HD2 0.05 0.03 -0.00 -0.04 3.22 3.26 2jpfA6 ARG 54 HD3 0.05 -0.06 0.02 -0.04 3.22 3.19 2jpfA6 LEU 55 H 0.15 0.29 0.09 -0.55 8.37 8.36 2jpfA6 LEU 55 HA 0.09 0.04 0.53 -0.75 4.35 4.26 2jpfA6 LEU 55 HB2 0.18 -0.06 0.18 -0.04 1.64 1.89 2jpfA6 LEU 55 HB3 0.44 0.10 0.20 -0.04 1.64 2.34 2jpfA6 LEU 55 HG 0.30 0.05 0.04 -0.04 1.64 1.99 2jpfA6 LEU 55 HD13 0.17 -0.02 0.15 -0.04 0.93 1.18 2jpfA6 LEU 55 HD23 -0.24 -0.02 -0.34 -0.04 0.89 0.24 2jpfA6 GLN 56 H -0.01 0.57 -0.31 -0.55 8.47 8.17 2jpfA6 GLN 56 HA -0.15 -0.02 0.35 -0.75 4.36 3.79 2jpfA6 GLN 56 HB2 -0.12 0.00 -0.05 -0.04 2.15 1.95 2jpfA6 GLN 56 HB3 -0.08 0.01 0.03 -0.04 2.02 1.95 2jpfA6 GLN 56 HG2 -0.10 0.01 -0.12 -0.04 2.40 2.15 2jpfA6 GLN 56 HG3 -0.12 -0.04 -0.27 -0.04 2.39 1.91 2jpfA6 GLN 56 HE21 -0.12 0.01 -0.05 -0.04 6.97 6.77 2jpfA6 GLN 56 HE22 -0.12 -0.00 -0.04 -0.04 7.69 7.49 2jpfA6 GLN 57 H -0.02 0.37 -0.44 -0.55 8.47 7.83 2jpfA6 GLN 57 HA -0.07 0.08 0.48 -0.75 4.36 4.09 2jpfA6 GLN 57 HB2 0.03 0.24 0.16 -0.04 2.15 2.54 2jpfA6 GLN 57 HB3 0.06 -0.05 -0.02 -0.04 2.02 1.97 2jpfA6 GLN 57 HG2 -0.05 -0.05 0.06 -0.04 2.40 2.33 2jpfA6 GLN 57 HG3 -0.04 -0.01 0.02 -0.04 2.39 2.32 2jpfA6 GLN 57 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.90 2jpfA6 GLN 57 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 2jpfA6 SER 58 H 0.02 0.23 -0.28 -0.55 8.46 7.88 2jpfA6 SER 58 HA 0.19 0.04 0.59 -0.75 4.49 4.56 2jpfA6 SER 58 HB2 0.03 0.10 0.27 -0.04 3.95 4.30 2jpfA6 SER 58 HB3 0.06 -0.07 0.05 -0.04 3.93 3.94 2jpfA6 THR 59 H -0.14 0.74 0.15 -0.55 8.28 8.47 2jpfA6 THR 59 HA -0.29 -0.05 0.34 -0.75 4.39 3.64 2jpfA6 THR 59 HB -0.60 0.05 0.11 -0.04 4.32 3.85 2jpfA6 THR 59 HG23 -0.30 0.03 -0.08 -0.04 1.22 0.83 2jpfA6 ASP 60 H -0.11 0.18 -1.29 -0.55 8.40 6.64 2jpfA6 ASP 60 HA -0.04 -0.00 0.38 -0.75 4.63 4.21 2jpfA6 ASP 60 HB2 -0.11 0.30 0.07 -0.04 2.71 2.93 2jpfA6 ASP 60 HB3 -0.10 -0.03 0.02 -0.04 2.70 2.56 2jpfA6 ALA 61 H -0.03 0.54 0.09 -0.55 8.40 8.46 2jpfA6 ALA 61 HA -0.01 0.08 0.38 -0.75 4.34 4.04 2jpfA6 ALA 61 HB3 0.07 0.02 0.18 -0.04 1.41 1.63 2jpfA6 LEU 62 H -0.01 0.26 -0.66 -0.55 8.37 7.42 2jpfA6 LEU 62 HA 0.08 0.09 0.63 -0.75 4.35 4.39 2jpfA6 LEU 62 HB2 -0.02 -0.05 0.00 -0.04 1.64 1.53 2jpfA6 LEU 62 HB3 -0.07 0.17 0.14 -0.04 1.64 1.84 2jpfA6 LEU 62 HG 0.11 -0.03 0.03 -0.04 1.64 1.70 2jpfA6 LEU 62 HD13 0.09 0.00 -0.00 -0.04 0.93 0.98 2jpfA6 LEU 62 HD23 0.24 -0.04 -0.05 -0.04 0.89 1.00 2jpfA6 TYR 63 H 0.07 0.78 0.22 -0.55 8.29 8.81 2jpfA6 TYR 63 HA 0.03 0.00 0.35 -0.75 4.56 4.19 2jpfA6 TYR 63 HB2 -0.06 0.02 0.05 -0.04 3.06 3.03 2jpfA6 TYR 63 HB3 -0.08 0.08 0.21 -0.04 2.98 3.14 2jpfA6 TYR 63 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 2jpfA6 TYR 63 HE2 -0.00 -0.04 -0.04 -0.04 6.85 6.73 2jpfA6 SER 64 H 0.19 0.62 -0.18 -0.55 8.46 8.54 2jpfA6 SER 64 HA -0.41 0.05 0.46 -0.75 4.49 3.84 2jpfA6 SER 64 HB2 0.19 0.02 0.04 -0.04 3.95 4.16 2jpfA6 SER 64 HB3 0.05 0.05 -0.02 -0.04 3.93 3.98 2jpfA6 HIS 65 H 0.11 0.23 -0.32 -0.55 8.41 7.89 2jpfA6 HIS 65 HA 0.01 0.02 0.41 -0.75 4.63 4.32 2jpfA6 HIS 65 HB2 0.02 0.20 0.27 -0.04 3.26 3.71 2jpfA6 HIS 65 HB3 0.01 -0.02 0.34 -0.04 3.20 3.49 2jpfA6 HIS 65 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.78 2jpfA6 HIS 65 HE1 0.06 0.02 -0.01 -0.04 7.75 7.78 2jpfA6 LEU 66 H 0.07 0.81 -0.09 -0.55 8.37 8.61 2jpfA6 LEU 66 HA -0.01 0.01 0.53 -0.75 4.35 4.12 2jpfA6 LEU 66 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.58 2jpfA6 LEU 66 HB3 -0.01 0.10 0.11 -0.04 1.64 1.80 2jpfA6 LEU 66 HG -0.03 -0.03 -0.28 -0.04 1.64 1.27 2jpfA6 LEU 66 HD13 -0.70 -0.01 -0.11 -0.04 0.93 0.07 2jpfA6 LEU 66 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.71 2jpfA6 GLU 67 H -0.12 0.50 -0.00 -0.55 8.60 8.43 2jpfA6 GLU 67 HA -0.01 -0.07 0.23 -0.75 4.29 3.69 2jpfA6 GLU 67 HB2 -0.41 0.14 0.14 -0.04 2.09 1.92 2jpfA6 GLU 67 HB3 -0.36 0.02 0.05 -0.04 1.99 1.66 2jpfA6 GLU 67 HG2 -0.06 -0.01 -0.25 -0.04 2.34 1.98 2jpfA6 GLU 67 HG3 -0.18 -0.19 -0.14 -0.04 2.34 1.79 2jpfA6 ALA 68 H -0.09 0.52 -0.46 -0.55 8.40 7.82 2jpfA6 ALA 68 HA -0.03 0.10 0.61 -0.75 4.34 4.26 2jpfA6 ALA 68 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.40 2jpfA6 GLN 69 H -0.09 0.52 0.10 -0.55 8.47 8.45 2jpfA6 GLN 69 HA -0.04 0.01 0.46 -0.75 4.36 4.04 2jpfA6 GLN 69 HB2 -0.34 0.02 0.28 -0.04 2.15 2.08 2jpfA6 GLN 69 HB3 -0.18 -0.08 0.25 -0.04 2.02 1.97 2jpfA6 GLN 69 HG2 -0.05 -0.05 -0.01 -0.04 2.40 2.25 2jpfA6 GLN 69 HG3 0.00 -0.02 -0.00 -0.04 2.39 2.33 2jpfA6 GLN 69 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 2jpfA6 GLN 69 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2jpfA6 TRP 70 H 0.20 0.39 0.17 -0.55 7.97 8.19 2jpfA6 TRP 70 HA -0.04 -0.02 0.36 -0.75 4.62 4.17 2jpfA6 TRP 70 HB2 -0.04 -0.10 0.13 -0.04 3.23 3.18 2jpfA6 TRP 70 HB3 -0.03 -0.00 -0.17 -0.04 3.23 2.99 2jpfA6 TRP 70 HD1 0.01 -0.03 -0.12 -0.04 7.22 7.04 2jpfA6 TRP 70 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 2jpfA6 TRP 70 HE3 -0.02 -0.01 -0.04 -0.04 7.59 7.49 2jpfA6 TRP 70 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.42 2jpfA6 TRP 70 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.09 2jpfA6 TRP 70 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 2jpfA6 ALA 71 H 0.08 0.25 -1.03 -0.55 8.40 7.15 2jpfA6 ALA 71 HA 0.03 -0.20 0.39 -0.75 4.34 3.81 2jpfA6 ALA 71 HB3 -0.00 0.06 0.18 -0.04 1.41 1.61 2jpfA6 LYS 72 H -0.06 0.53 -0.29 -0.55 8.42 8.06 2jpfA6 LYS 72 HA -0.08 0.00 0.26 -0.75 4.32 3.75 2jpfA6 LYS 72 HB2 -0.13 0.11 0.11 -0.04 1.87 1.91 2jpfA6 LYS 72 HB3 -0.13 -0.05 -0.04 -0.04 1.79 1.53 2jpfA6 LYS 72 HG2 -0.05 0.05 0.11 -0.04 1.46 1.52 2jpfA6 LYS 72 HG3 -0.06 -0.06 0.06 -0.04 1.46 1.37 2jpfA6 LYS 72 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 2jpfA6 LYS 72 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.59 2jpfA6 LYS 72 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 2jpfA6 LYS 72 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 2jpfA6 GLN 73 H -0.29 0.37 -0.40 -0.55 8.47 7.61 2jpfA6 GLN 73 HA -0.32 -0.01 0.39 -0.75 4.36 3.66 2jpfA6 GLN 73 HB2 -0.47 0.25 0.20 -0.04 2.15 2.09 2jpfA6 GLN 73 HB3 -0.14 -0.06 -0.00 -0.04 2.02 1.78 2jpfA6 GLN 73 HG2 -0.53 -0.02 0.04 -0.04 2.40 1.85 2jpfA6 GLN 73 HG3 -1.24 -0.02 0.06 -0.04 2.39 1.14 2jpfA6 GLN 73 HE21 -0.60 -0.01 0.01 -0.04 6.97 6.32 2jpfA6 GLN 73 HE22 -0.11 -0.02 -0.00 -0.04 7.69 7.52 2jpfA6 HIS 74 H -0.04 0.05 0.03 -0.55 8.41 7.91 2jpfA6 HIS 74 HA -0.06 0.23 0.93 -0.75 4.63 4.97 2jpfA6 HIS 74 HB2 -0.04 -0.07 0.13 -0.04 3.26 3.23 2jpfA6 HIS 74 HB3 -0.03 -0.09 0.09 -0.04 3.20 3.14 2jpfA6 HIS 74 HD2 -0.03 -0.02 0.06 -0.04 6.97 6.93 2jpfA6 HIS 74 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.58 2jpfA6 GLY 75 H 0.06 -0.04 0.23 -0.55 8.43 8.13 2jpfA6 GLY 75 HA2 0.02 -0.02 0.48 -0.51 4.01 3.98 2jpfA6 GLY 75 HA3 0.01 0.15 0.54 -0.51 4.01 4.20 2jpfA6 THR 76 H 0.07 0.03 -0.90 -0.55 8.28 6.94 2jpfA6 THR 76 HA 0.02 0.14 0.63 -0.75 4.39 4.43 2jpfA6 THR 76 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 2jpfA6 THR 76 HG23 0.07 0.03 0.01 -0.04 1.22 1.28 2jpfA6 PRO 77 HA -0.01 0.07 0.37 -0.51 4.44 4.36 2jpfA6 PRO 77 HB2 -0.03 -0.02 -0.06 -0.04 2.28 2.13 2jpfA6 PRO 77 HB3 -0.09 0.03 0.06 -0.04 2.02 1.98 2jpfA6 PRO 77 HG2 -0.00 0.01 0.01 -0.04 2.03 2.01 2jpfA6 PRO 77 HG3 -0.32 0.06 0.04 -0.04 2.03 1.77 2jpfA6 PRO 77 HD2 0.09 -0.22 0.04 -0.04 3.68 3.55 2jpfA6 PRO 77 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 2jpfA6 PRO 78 HA 0.08 -0.07 0.39 -0.51 4.44 4.33 2jpfA6 PRO 78 HB2 0.06 0.18 0.03 -0.04 2.28 2.50 2jpfA6 PRO 78 HB3 0.15 -0.02 -0.06 -0.04 2.02 2.04 2jpfA6 PRO 78 HG2 0.04 0.43 -0.12 -0.04 2.03 2.33 2jpfA6 PRO 78 HG3 0.06 -0.16 0.14 -0.04 2.03 2.02 2jpfA6 PRO 78 HD2 0.04 -0.06 -0.96 -0.04 3.68 2.66 2jpfA6 PRO 78 HD3 0.07 0.04 0.01 -0.04 3.65 3.73 2jpfA6 THR 79 H 0.05 0.08 0.34 -0.55 8.28 8.19 2jpfA6 THR 79 HA 0.02 0.19 0.53 -0.75 4.39 4.38 2jpfA6 THR 79 HB 0.04 -0.11 -0.02 -0.04 4.32 4.19 2jpfA6 THR 79 HG23 0.05 -0.02 0.10 -0.04 1.22 1.31 2jpfA6 ALA 80 H 0.11 0.28 0.14 -0.55 8.40 8.39 2jpfA6 ALA 80 HA 0.27 0.04 0.31 -0.75 4.34 4.20 2jpfA6 ALA 80 HB3 0.16 0.04 0.06 -0.04 1.41 1.63 2jpfA6 SER 81 H 0.07 0.00 -0.68 -0.55 8.46 7.31 2jpfA6 SER 81 HA 0.05 0.10 0.42 -0.75 4.49 4.31 2jpfA6 SER 81 HB2 0.04 -0.03 0.05 -0.04 3.95 3.96 2jpfA6 SER 81 HB3 0.03 0.07 -0.06 -0.04 3.93 3.93 2jpfA6 ASP 82 H 0.05 0.28 0.09 -0.55 8.40 8.26 2jpfA6 ASP 82 HA 0.02 0.16 0.68 -0.75 4.63 4.74 2jpfA6 ASP 82 HB2 0.05 -0.14 0.33 -0.04 2.71 2.90 2jpfA6 ASP 82 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.67 2jpfA6 VAL 83 H 0.06 0.48 0.10 -0.55 8.24 8.33 2jpfA6 VAL 83 HA 0.05 -0.02 0.29 -0.75 4.13 3.69 2jpfA6 VAL 83 HB 0.17 0.05 -0.12 -0.04 2.12 2.18 2jpfA6 VAL 83 HG13 0.13 0.02 0.06 -0.04 0.97 1.13 2jpfA6 VAL 83 HG23 -0.03 -0.05 -0.10 -0.04 0.95 0.73 2jpfA6 VAL 84 H 0.11 0.15 -1.20 -0.55 8.24 6.75 2jpfA6 VAL 84 HA 0.26 -0.04 0.32 -0.75 4.13 3.91 2jpfA6 VAL 84 HB 0.10 0.17 0.10 -0.04 2.12 2.44 2jpfA6 VAL 84 HG13 0.02 -0.01 0.04 -0.04 0.97 0.98 2jpfA6 VAL 84 HG23 0.09 -0.03 -0.00 -0.04 0.95 0.97 2jpfA6 GLY 85 H -0.01 0.56 -0.03 -0.55 8.43 8.41 2jpfA6 GLY 85 HA2 -0.33 0.08 0.81 -0.51 4.01 4.07 2jpfA6 GLY 85 HA3 -0.15 -0.01 0.24 -0.51 4.01 3.58 2jpfA6 MET 86 H -0.03 0.43 0.03 -0.55 8.47 8.35 2jpfA6 MET 86 HA -0.07 0.03 0.34 -0.75 4.52 4.07 2jpfA6 MET 86 HB2 0.01 -0.05 -0.20 -0.04 2.15 1.87 2jpfA6 MET 86 HB3 -0.03 -0.07 -0.15 -0.04 2.03 1.73 2jpfA6 MET 86 HG2 -0.16 -0.06 -0.22 -0.04 2.63 2.14 2jpfA6 MET 86 HG3 -0.10 0.04 -0.09 -0.04 2.56 2.37 2jpfA6 MET 86 HE3 0.23 -0.01 -0.15 -0.04 2.10 2.14 2jpfA6 PRO 87 HA -0.27 0.09 0.36 -0.51 4.44 4.11 2jpfA6 PRO 87 HB2 0.18 -0.25 0.04 -0.04 2.28 2.21 2jpfA6 PRO 87 HB3 0.02 0.03 0.06 -0.04 2.02 2.08 2jpfA6 PRO 87 HG2 0.08 -0.09 -0.18 -0.04 2.03 1.81 2jpfA6 PRO 87 HG3 0.34 0.08 0.01 -0.04 2.03 2.42 2jpfA6 PRO 87 HD2 -0.04 0.01 -0.37 -0.04 3.68 3.24 2jpfA6 PRO 87 HD3 0.00 -0.05 0.08 -0.04 3.65 3.64 2jpfA6 GLN 88 H -0.07 0.11 0.15 -0.55 8.47 8.12 2jpfA6 GLN 88 HA -0.27 0.26 0.63 -0.75 4.36 4.23 2jpfA6 GLN 88 HB2 -0.27 -0.01 0.07 -0.04 2.15 1.91 2jpfA6 GLN 88 HB3 -0.10 0.11 0.10 -0.04 2.02 2.10 2jpfA6 GLN 88 HG2 0.08 -0.08 0.16 -0.04 2.40 2.52 2jpfA6 GLN 88 HG3 0.33 -0.02 -0.07 -0.04 2.39 2.59 2jpfA6 GLN 88 HE21 0.17 -0.06 -0.00 -0.04 6.97 7.04 2jpfA6 GLN 88 HE22 0.12 0.06 0.01 -0.04 7.69 7.83 2jpfA6 TRP 89 H 0.20 0.09 -0.00 -0.55 7.97 7.71 2jpfA6 TRP 89 HA 0.05 -0.01 0.35 -0.75 4.62 4.26 2jpfA6 TRP 89 HB2 -0.06 0.01 0.06 -0.04 3.23 3.20 2jpfA6 TRP 89 HB3 -0.03 -0.03 0.11 -0.04 3.23 3.24 2jpfA6 TRP 89 HD1 -0.05 -0.06 -0.06 -0.04 7.22 7.02 2jpfA6 TRP 89 HE1 -0.03 0.21 -0.02 -0.04 10.20 10.32 2jpfA6 TRP 89 HE3 -0.28 -0.12 -0.20 -0.04 7.59 6.95 2jpfA6 TRP 89 HZ2 -0.07 0.08 0.04 -0.04 7.44 7.45 2jpfA6 TRP 89 HZ3 -0.53 -0.00 -0.06 -0.04 7.13 6.49 2jpfA6 TRP 89 HH2 -0.15 0.02 -0.02 -0.04 7.19 7.00 2jpfA6 GLN 90 H -1.33 0.13 -0.51 -0.55 8.47 6.22 2jpfA6 GLN 90 HA -2.23 0.04 0.36 -0.75 4.36 1.77 2jpfA6 GLN 90 HB2 -1.41 0.19 0.16 -0.04 2.15 1.05 2jpfA6 GLN 90 HB3 -0.70 0.16 0.03 -0.04 2.02 1.47 2jpfA6 GLN 90 HG2 -0.42 0.04 0.10 -0.04 2.40 2.08 2jpfA6 GLN 90 HG3 -0.46 -0.03 -0.12 -0.04 2.39 1.75 2jpfA6 GLN 90 HE21 -0.43 -0.01 0.13 -0.04 6.97 6.61 2jpfA6 GLN 90 HE22 -0.35 -0.03 0.04 -0.04 7.69 7.31 2jpfA6 GLU 91 H -0.46 0.22 -0.31 -0.55 8.60 7.51 2jpfA6 GLU 91 HA -0.27 0.10 0.54 -0.75 4.29 3.91 2jpfA6 GLU 91 HB2 -0.36 0.08 0.23 -0.04 2.09 2.00 2jpfA6 GLU 91 HB3 -0.45 -0.06 0.07 -0.04 1.99 1.50 2jpfA6 GLU 91 HG2 -0.20 -0.04 0.05 -0.04 2.34 2.12 2jpfA6 GLU 91 HG3 -0.22 0.07 0.03 -0.04 2.34 2.18 2jpfA6 TYR 92 H -0.26 0.70 0.10 -0.55 8.29 8.28 2jpfA6 TYR 92 HA -0.02 0.05 0.41 -0.75 4.56 4.24 2jpfA6 TYR 92 HB2 0.01 -0.02 0.07 -0.04 3.06 3.08 2jpfA6 TYR 92 HB3 0.04 -0.03 -0.02 -0.04 2.98 2.92 2jpfA6 TYR 92 HD2 0.01 -0.05 -0.09 -0.04 7.15 6.98 2jpfA6 TYR 92 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2jpfA6 THR 93 H 0.07 0.55 0.00 -0.55 8.28 8.35 2jpfA6 THR 93 HA 0.07 -0.06 0.32 -0.75 4.39 3.97 2jpfA6 THR 93 HB 0.10 -0.03 0.14 -0.04 4.32 4.49 2jpfA6 THR 93 HG23 -0.49 -0.04 -0.07 -0.04 1.22 0.57 2jpfA6 ALA 94 H -0.10 0.24 -0.88 -0.55 8.40 7.11 2jpfA6 ALA 94 HA 0.06 0.04 0.66 -0.75 4.34 4.34 2jpfA6 ALA 94 HB3 -0.09 0.06 0.12 -0.04 1.41 1.46 2jpfA6 MET 95 H 0.02 0.66 0.19 -0.55 8.47 8.79 2jpfA6 MET 95 HA 0.05 -0.01 0.37 -0.75 4.52 4.18 2jpfA6 MET 95 HB2 0.10 0.06 0.27 -0.04 2.15 2.54 2jpfA6 MET 95 HB3 0.13 -0.03 -0.02 -0.04 2.03 2.07 2jpfA6 MET 95 HG2 0.05 -0.02 0.06 -0.04 2.63 2.68 2jpfA6 MET 95 HG3 0.00 0.02 0.04 -0.04 2.56 2.58 2jpfA6 MET 95 HE3 0.05 0.00 -0.00 -0.04 2.10 2.11 2jpfA6 LEU 96 H 0.16 0.40 -0.41 -0.55 8.37 7.97 2jpfA6 LEU 96 HA 0.15 0.03 0.29 -0.75 4.35 4.06 2jpfA6 LEU 96 HB2 0.21 0.06 -0.13 -0.04 1.64 1.74 2jpfA6 LEU 96 HB3 0.16 -0.08 -0.01 -0.04 1.64 1.67 2jpfA6 LEU 96 HG 0.27 0.19 -0.12 -0.04 1.64 1.94 2jpfA6 LEU 96 HD13 0.47 -0.04 -0.05 -0.04 0.93 1.27 2jpfA6 LEU 96 HD23 0.18 -0.08 -0.14 -0.04 0.89 0.81 2jpfA6 ARG 97 H 0.20 0.23 -0.14 -0.55 8.46 8.20 2jpfA6 ARG 97 HA 0.03 0.01 0.36 -0.75 4.34 3.98 2jpfA6 ARG 97 HB2 0.09 0.04 0.23 -0.04 1.90 2.22 2jpfA6 ARG 97 HB3 0.01 -0.03 0.06 -0.04 1.80 1.79 2jpfA6 ARG 97 HG2 0.30 -0.06 0.08 -0.04 1.67 1.95 2jpfA6 ARG 97 HG3 0.38 0.24 0.28 -0.04 1.67 2.53 2jpfA6 ARG 97 HD2 0.37 0.04 -0.06 -0.04 3.22 3.53 2jpfA6 ARG 97 HD3 0.14 -0.04 0.08 -0.04 3.22 3.35 2jpfA6 GLU 98 H 0.09 0.59 -0.07 -0.55 8.60 8.67 2jpfA6 GLU 98 HA 0.14 0.07 0.51 -0.75 4.29 4.26 2jpfA6 GLU 98 HB2 0.05 -0.04 0.06 -0.04 2.09 2.12 2jpfA6 GLU 98 HB3 0.07 0.03 0.07 -0.04 1.99 2.12 2jpfA6 GLU 98 HG2 0.05 -0.04 -0.05 -0.04 2.34 2.25 2jpfA6 GLU 98 HG3 0.09 0.04 -0.33 -0.04 2.34 2.10 2jpfA6 ARG 99 H 0.14 0.55 -0.08 -0.55 8.46 8.52 2jpfA6 ARG 99 HA 0.08 0.05 0.48 -0.75 4.34 4.19 2jpfA6 ARG 99 HB2 0.07 -0.06 0.17 -0.04 1.90 2.05 2jpfA6 ARG 99 HB3 0.09 -0.02 0.08 -0.04 1.80 1.92 2jpfA6 ARG 99 HG2 0.05 -0.06 0.04 -0.04 1.67 1.65 2jpfA6 ARG 99 HG3 0.04 -0.09 0.15 -0.04 1.67 1.73 2jpfA6 ARG 99 HD2 0.01 0.02 0.04 -0.04 3.22 3.24 2jpfA6 ARG 99 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 2jpfA6 PHE 100 H 0.50 0.15 -1.22 -0.55 8.34 7.22 2jpfA6 PHE 100 HA 0.02 -0.21 0.43 -0.75 4.62 4.10 2jpfA6 PHE 100 HB2 0.00 -0.22 0.00 -0.04 3.15 2.89 2jpfA6 PHE 100 HB3 0.03 0.26 0.21 -0.04 3.06 3.52 2jpfA6 PHE 100 HD2 0.00 0.02 -0.02 -0.04 7.28 7.24 2jpfA6 PHE 100 HE2 -0.00 -0.05 0.06 -0.04 7.38 7.35 2jpfA6 PHE 100 HZ -0.00 -0.07 0.04 -0.04 7.32 7.25 2jpfA6 ALA 101 H -0.01 -0.02 0.36 -0.55 8.40 8.18 2jpfA6 ALA 101 HA -0.31 0.25 0.95 -0.75 4.34 4.48 2jpfA6 ALA 101 HB3 -0.09 0.02 0.05 -0.04 1.41 1.35 2jpfA6 GLY 102 H -0.01 0.02 0.17 -0.55 8.43 8.06 2jpfA6 GLY 102 HA2 -0.02 0.18 0.63 -0.51 4.01 4.30 2jpfA6 GLY 102 HA3 -0.02 0.08 0.38 -0.51 4.01 3.95 2jpfA6 LEU 103 H 0.04 0.21 0.02 -0.55 8.37 8.10 2jpfA6 LEU 103 HA 0.02 0.17 0.84 -0.75 4.35 4.63 2jpfA6 LEU 103 HB2 0.05 -0.06 0.15 -0.04 1.64 1.73 2jpfA6 LEU 103 HB3 0.06 0.00 0.04 -0.04 1.64 1.69 2jpfA6 LEU 103 HG 0.13 -0.13 0.01 -0.04 1.64 1.61 2jpfA6 LEU 103 HD13 0.06 0.09 -0.27 -0.04 0.93 0.77 2jpfA6 LEU 103 HD23 0.14 0.08 -0.09 -0.04 0.89 0.98 2jpfA6 ASP 104 H 0.02 0.06 -0.37 -0.55 8.40 7.57 2jpfA6 ASP 104 HA 0.01 0.09 0.24 -0.75 4.63 4.23 2jpfA6 ASP 104 HB2 0.00 -0.05 0.00 -0.04 2.71 2.63 2jpfA6 ASP 104 HB3 -0.01 0.05 -0.11 -0.04 2.70 2.59 2jpfA6 THR 105 H -0.00 -0.03 -0.45 -0.55 8.28 7.25 2jpfA6 THR 105 HA -0.03 0.09 0.49 -0.75 4.39 4.20 2jpfA6 THR 105 HB -0.01 -0.01 0.02 -0.04 4.32 4.27 2jpfA6 THR 105 HG23 -0.00 -0.05 -0.06 -0.04 1.22 1.07 2jpfA6 ILE 106 H -0.00 -0.10 -0.24 -0.55 8.25 7.36 2jpfA6 ILE 106 HA -0.01 0.16 0.51 -0.75 4.18 4.09 2jpfA6 ILE 106 HB 0.03 -0.04 0.13 -0.04 1.89 1.97 2jpfA6 ILE 106 HG12 0.02 -0.04 -0.03 -0.04 1.49 1.40 2jpfA6 ILE 106 HG13 0.01 0.01 -0.16 -0.04 1.21 1.03 2jpfA6 ILE 106 HG23 0.06 0.00 0.06 -0.04 0.93 1.01 2jpfA6 ILE 106 HD13 0.01 -0.01 0.00 -0.04 0.88 0.85