============================================================================= 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 19.864 71.253 60.255 -99.200 -91.000 HIS 11 0.900 16.244 59.484 72.369 -99.200 -91.000 TRP 18 1.040 13.622 42.331 66.775 -99.200 -91.000 TRP6 18 1.020 14.981 40.949 68.120 -99.200 -91.000 TRP 36 1.040 2.512 53.235 65.624 -99.200 -91.000 TRP6 36 1.020 0.630 54.297 66.570 -99.200 -91.000 HIS 44 0.900 0.933 60.571 56.523 -99.200 -91.000 PHE 51 1.000 0.265 53.763 58.418 -99.200 -91.000 TYR 63 0.840 2.156 37.725 62.857 -99.200 -91.000 HIS 65 0.900 4.302 37.017 73.698 -99.200 -91.000 TRP 70 1.040 -5.097 33.320 72.031 -99.200 -91.000 TRP6 70 1.020 -5.692 35.224 73.290 -99.200 -91.000 HIS 74 0.900 -9.617 25.940 72.797 -99.200 -91.000 TRP 89 1.040 -1.119 45.120 67.872 -99.200 -91.000 TRP6 89 1.020 -1.033 46.853 66.273 -99.200 -91.000 TYR 92 0.840 -2.537 49.286 76.464 -99.200 -91.000 PHE 100 1.000 -5.841 63.676 73.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpfA16 LYS 1 H 0.01 0.00 0.10 -0.55 8.42 7.97 2jpfA16 LYS 1 HA 0.00 -0.07 0.24 -0.75 4.32 3.73 2jpfA16 LYS 1 HB2 0.00 0.06 0.09 -0.04 1.87 1.98 2jpfA16 LYS 1 HB3 0.00 -0.11 -0.00 -0.04 1.79 1.64 2jpfA16 LYS 1 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 2jpfA16 LYS 1 HG3 0.00 0.02 0.06 -0.04 1.46 1.50 2jpfA16 LYS 1 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2jpfA16 LYS 1 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 2jpfA16 LYS 1 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2jpfA16 LYS 1 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2jpfA16 GLN 2 H 0.00 0.16 0.06 -0.55 8.47 8.15 2jpfA16 GLN 2 HA 0.00 0.16 0.49 -0.75 4.36 4.26 2jpfA16 GLN 2 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 2jpfA16 GLN 2 HB3 -0.00 0.05 0.14 -0.04 2.02 2.16 2jpfA16 GLN 2 HG2 0.00 0.03 -0.05 -0.04 2.40 2.34 2jpfA16 GLN 2 HG3 0.00 -0.01 0.01 -0.04 2.39 2.35 2jpfA16 GLN 2 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2jpfA16 GLN 2 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2jpfA16 GLN 3 H 0.00 -0.03 -0.76 -0.55 8.47 7.13 2jpfA16 GLN 3 HA 0.00 0.05 0.36 -0.75 4.36 4.03 2jpfA16 GLN 3 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 2jpfA16 GLN 3 HB3 0.00 0.08 -0.05 -0.04 2.02 2.01 2jpfA16 GLN 3 HG2 0.00 -0.06 0.00 -0.04 2.40 2.30 2jpfA16 GLN 3 HG3 0.00 0.02 -0.01 -0.04 2.39 2.37 2jpfA16 GLN 3 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2jpfA16 GLN 3 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 2jpfA16 LEU 4 H 0.01 0.22 -0.06 -0.55 8.37 8.00 2jpfA16 LEU 4 HA 0.00 0.10 0.44 -0.75 4.35 4.13 2jpfA16 LEU 4 HB2 0.00 -0.05 -0.41 -0.04 1.64 1.14 2jpfA16 LEU 4 HB3 0.01 0.09 -0.15 -0.04 1.64 1.55 2jpfA16 LEU 4 HG -0.00 0.03 0.19 -0.04 1.64 1.81 2jpfA16 LEU 4 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2jpfA16 LEU 4 HD23 0.00 0.00 0.04 -0.04 0.89 0.90 2jpfA16 GLN 5 H 0.00 0.13 0.11 -0.55 8.47 8.17 2jpfA16 GLN 5 HA 0.02 0.02 0.43 -0.75 4.36 4.08 2jpfA16 GLN 5 HB2 -0.01 0.04 0.20 -0.04 2.15 2.34 2jpfA16 GLN 5 HB3 0.01 -0.08 0.06 -0.04 2.02 1.96 2jpfA16 GLN 5 HG2 -0.12 0.02 0.05 -0.04 2.40 2.30 2jpfA16 GLN 5 HG3 -0.05 0.01 0.07 -0.04 2.39 2.38 2jpfA16 GLN 5 HE21 -0.05 0.00 0.04 -0.04 6.97 6.92 2jpfA16 GLN 5 HE22 -0.03 0.03 0.04 -0.04 7.69 7.68 2jpfA16 GLU 6 H 0.08 0.12 0.21 -0.55 8.60 8.47 2jpfA16 GLU 6 HA 0.04 0.18 0.53 -0.75 4.29 4.28 2jpfA16 GLU 6 HB2 0.05 -0.05 0.14 -0.04 2.09 2.19 2jpfA16 GLU 6 HB3 0.02 0.01 0.19 -0.04 1.99 2.16 2jpfA16 GLU 6 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 2jpfA16 GLU 6 HG3 0.02 0.10 0.02 -0.04 2.34 2.44 2jpfA16 HIS 7 H 0.19 -0.06 -0.78 -0.55 8.41 7.21 2jpfA16 HIS 7 HA -0.00 0.06 0.49 -0.75 4.63 4.42 2jpfA16 HIS 7 HB2 -0.00 -0.04 0.03 -0.04 3.26 3.21 2jpfA16 HIS 7 HB3 -0.00 0.03 -0.10 -0.04 3.20 3.08 2jpfA16 HIS 7 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.89 2jpfA16 HIS 7 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2jpfA16 ALA 8 H -0.06 0.16 0.11 -0.55 8.40 8.06 2jpfA16 ALA 8 HA 0.03 0.14 0.66 -0.75 4.34 4.41 2jpfA16 ALA 8 HB3 -0.00 0.01 -0.09 -0.04 1.41 1.29 2jpfA16 PRO 9 HA -0.01 0.04 0.47 -0.51 4.44 4.43 2jpfA16 PRO 9 HB2 0.00 0.02 -0.04 -0.04 2.28 2.23 2jpfA16 PRO 9 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2jpfA16 PRO 9 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2jpfA16 PRO 9 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2jpfA16 PRO 9 HD2 0.02 0.14 0.20 -0.04 3.68 4.00 2jpfA16 PRO 9 HD3 0.03 0.11 0.06 -0.04 3.65 3.82 2jpfA16 SER 10 H -0.01 0.23 0.23 -0.55 8.46 8.37 2jpfA16 SER 10 HA 0.05 0.04 0.47 -0.75 4.49 4.30 2jpfA16 SER 10 HB2 0.00 0.05 -0.27 -0.04 3.95 3.69 2jpfA16 SER 10 HB3 0.03 0.08 -0.01 -0.04 3.93 3.98 2jpfA16 HIS 11 H 0.16 0.09 0.11 -0.55 8.41 8.22 2jpfA16 HIS 11 HA -0.01 0.09 0.45 -0.75 4.63 4.41 2jpfA16 HIS 11 HB2 -0.00 -0.00 0.11 -0.04 3.26 3.33 2jpfA16 HIS 11 HB3 -0.01 0.09 0.05 -0.04 3.20 3.29 2jpfA16 HIS 11 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.96 2jpfA16 HIS 11 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.72 2jpfA16 ALA 12 H 0.07 0.10 0.17 -0.55 8.40 8.19 2jpfA16 ALA 12 HA 0.01 0.23 0.78 -0.75 4.34 4.60 2jpfA16 ALA 12 HB3 -0.01 0.01 0.05 -0.04 1.41 1.41 2jpfA16 ASN 13 H 0.01 0.21 0.17 -0.55 8.53 8.36 2jpfA16 ASN 13 HA 0.02 0.14 0.57 -0.75 4.76 4.74 2jpfA16 ASN 13 HB2 0.01 0.05 -0.01 -0.04 2.88 2.88 2jpfA16 ASN 13 HB3 0.01 0.07 0.03 -0.04 2.79 2.86 2jpfA16 ASN 13 HD21 0.00 0.05 -0.11 -0.04 7.03 6.93 2jpfA16 ASN 13 HD22 -0.00 0.04 0.02 -0.04 7.74 7.75 2jpfA16 LEU 14 H -0.01 0.05 -0.00 -0.55 8.37 7.87 2jpfA16 LEU 14 HA -0.03 0.23 0.54 -0.75 4.35 4.34 2jpfA16 LEU 14 HB2 -0.02 -0.08 0.10 -0.04 1.64 1.61 2jpfA16 LEU 14 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 2jpfA16 LEU 14 HG -0.04 0.10 0.09 -0.04 1.64 1.76 2jpfA16 LEU 14 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 2jpfA16 LEU 14 HD23 -0.04 0.00 0.04 -0.04 0.89 0.86 2jpfA16 ASP 15 H -0.00 0.04 -0.98 -0.55 8.40 6.91 2jpfA16 ASP 15 HA -0.02 0.04 0.32 -0.75 4.63 4.22 2jpfA16 ASP 15 HB2 0.05 0.06 0.03 -0.04 2.71 2.81 2jpfA16 ASP 15 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.65 2jpfA16 VAL 16 H -0.03 0.11 -0.23 -0.55 8.24 7.54 2jpfA16 VAL 16 HA -0.08 0.07 0.53 -0.75 4.13 3.89 2jpfA16 VAL 16 HB -0.06 -0.12 0.01 -0.04 2.12 1.91 2jpfA16 VAL 16 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 2jpfA16 VAL 16 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.74 2jpfA16 LYS 17 H -0.20 0.00 0.11 -0.55 8.42 7.78 2jpfA16 LYS 17 HA -0.51 0.25 0.81 -0.75 4.32 4.11 2jpfA16 LYS 17 HB2 -0.65 0.08 0.30 -0.04 1.87 1.56 2jpfA16 LYS 17 HB3 -1.60 0.01 0.08 -0.04 1.79 0.23 2jpfA16 LYS 17 HG2 -0.49 0.03 0.03 -0.04 1.46 0.99 2jpfA16 LYS 17 HG3 -0.31 -0.04 -0.05 -0.04 1.46 1.02 2jpfA16 LYS 17 HD2 -0.18 -0.16 0.18 -0.04 1.69 1.49 2jpfA16 LYS 17 HD3 -0.32 0.28 0.22 -0.04 1.68 1.82 2jpfA16 LYS 17 HE2 -0.23 0.04 0.03 -0.04 2.99 2.80 2jpfA16 LYS 17 HE3 -0.12 -0.11 0.06 -0.04 2.99 2.78 2jpfA16 TRP 18 H -0.14 0.16 0.19 -0.55 7.97 7.64 2jpfA16 TRP 18 HA -0.03 0.25 0.80 -0.75 4.62 4.89 2jpfA16 TRP 18 HB2 -0.03 0.01 -0.04 -0.04 3.23 3.13 2jpfA16 TRP 18 HB3 -0.03 -0.04 0.16 -0.04 3.23 3.28 2jpfA16 TRP 18 HD1 -0.03 0.04 0.02 -0.04 7.22 7.22 2jpfA16 TRP 18 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 2jpfA16 TRP 18 HE3 -0.02 -0.03 -0.01 -0.04 7.59 7.49 2jpfA16 TRP 18 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 2jpfA16 TRP 18 HZ3 -0.01 -0.00 -0.03 -0.04 7.13 7.05 2jpfA16 TRP 18 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 2jpfA16 LEU 19 H 0.18 0.29 0.18 -0.55 8.37 8.47 2jpfA16 LEU 19 HA 0.03 -0.02 0.40 -0.75 4.35 4.01 2jpfA16 LEU 19 HB2 -0.05 -0.04 -0.25 -0.04 1.64 1.26 2jpfA16 LEU 19 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.70 2jpfA16 LEU 19 HG -0.05 -0.01 -0.21 -0.04 1.64 1.33 2jpfA16 LEU 19 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.69 2jpfA16 LEU 19 HD23 -0.29 -0.01 0.01 -0.04 0.89 0.56 2jpfA16 ASP 20 H 0.03 0.12 0.27 -0.55 8.40 8.27 2jpfA16 ASP 20 HA 0.02 -0.09 0.32 -0.75 4.63 4.12 2jpfA16 ASP 20 HB2 0.01 -0.12 -0.18 -0.04 2.71 2.37 2jpfA16 ASP 20 HB3 0.01 0.25 0.21 -0.04 2.70 3.13 2jpfA16 GLY 21 H 0.08 0.29 -0.21 -0.55 8.43 8.04 2jpfA16 GLY 21 HA2 0.11 0.27 0.85 -0.51 4.01 4.73 2jpfA16 GLY 21 HA3 0.29 0.01 0.20 -0.51 4.01 4.00 2jpfA16 LEU 22 H 0.03 0.26 -0.05 -0.55 8.37 8.06 2jpfA16 LEU 22 HA -0.04 0.23 0.80 -0.75 4.35 4.59 2jpfA16 LEU 22 HB2 -0.01 -0.07 -0.10 -0.04 1.64 1.41 2jpfA16 LEU 22 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 2jpfA16 LEU 22 HG -0.09 0.15 0.07 -0.04 1.64 1.73 2jpfA16 LEU 22 HD13 -0.02 -0.08 -0.25 -0.04 0.93 0.54 2jpfA16 LEU 22 HD23 -0.04 0.01 0.01 -0.04 0.89 0.82 2jpfA16 ARG 23 H -0.02 0.13 0.17 -0.55 8.46 8.18 2jpfA16 ARG 23 HA 0.00 0.21 0.76 -0.75 4.34 4.56 2jpfA16 ARG 23 HB2 -0.01 0.01 0.14 -0.04 1.90 1.99 2jpfA16 ARG 23 HB3 -0.01 0.01 0.10 -0.04 1.80 1.85 2jpfA16 ARG 23 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 2jpfA16 ARG 23 HG3 0.00 0.03 0.06 -0.04 1.67 1.73 2jpfA16 ARG 23 HD2 -0.00 0.00 -0.00 -0.04 3.22 3.18 2jpfA16 ARG 23 HD3 -0.01 0.00 0.01 -0.04 3.22 3.19 2jpfA16 ALA 24 H -0.01 0.18 0.21 -0.55 8.40 8.24 2jpfA16 ALA 24 HA -0.00 0.10 0.51 -0.75 4.34 4.20 2jpfA16 ALA 24 HB3 -0.00 0.04 -0.08 -0.04 1.41 1.33 2jpfA16 GLY 25 H -0.00 0.20 0.09 -0.55 8.43 8.17 2jpfA16 GLY 25 HA2 -0.00 0.13 0.41 -0.51 4.01 4.04 2jpfA16 GLY 25 HA3 -0.00 0.27 0.90 -0.51 4.01 4.67 2jpfA16 SER 26 H -0.01 0.20 -0.39 -0.55 8.46 7.71 2jpfA16 SER 26 HA -0.01 0.24 0.47 -0.75 4.49 4.44 2jpfA16 SER 26 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.93 2jpfA16 SER 26 HB3 -0.01 -0.25 0.15 -0.04 3.93 3.78 2jpfA16 MET 27 H -0.00 -0.04 -0.87 -0.55 8.47 7.01 2jpfA16 MET 27 HA -0.00 -0.02 0.35 -0.75 4.52 4.09 2jpfA16 MET 27 HB2 0.00 0.10 0.04 -0.04 2.15 2.25 2jpfA16 MET 27 HB3 0.00 0.09 -0.01 -0.04 2.03 2.07 2jpfA16 MET 27 HG2 0.00 0.06 0.02 -0.04 2.63 2.67 2jpfA16 MET 27 HG3 -0.00 -0.35 0.04 -0.04 2.56 2.21 2jpfA16 MET 27 HE3 0.00 0.02 0.01 -0.04 2.10 2.09 2jpfA16 ALA 28 H -0.00 0.09 0.22 -0.55 8.40 8.16 2jpfA16 ALA 28 HA -0.00 -0.01 0.34 -0.75 4.34 3.91 2jpfA16 ALA 28 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 2jpfA16 LEU 29 H -0.00 0.19 -0.24 -0.55 8.37 7.77 2jpfA16 LEU 29 HA 0.00 0.31 0.88 -0.75 4.35 4.79 2jpfA16 LEU 29 HB2 -0.01 0.05 -0.30 -0.04 1.64 1.34 2jpfA16 LEU 29 HB3 -0.01 -0.26 -0.07 -0.04 1.64 1.27 2jpfA16 LEU 29 HG -0.03 -0.02 -0.03 -0.04 1.64 1.53 2jpfA16 LEU 29 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2jpfA16 LEU 29 HD23 -0.01 0.06 -0.11 -0.04 0.89 0.79 2jpfA16 GLN 30 H -0.01 0.15 0.18 -0.55 8.47 8.25 2jpfA16 GLN 30 HA -0.01 0.01 0.38 -0.75 4.36 3.98 2jpfA16 GLN 30 HB2 0.01 0.39 0.13 -0.04 2.15 2.64 2jpfA16 GLN 30 HB3 -0.01 -0.16 0.22 -0.04 2.02 2.03 2jpfA16 GLN 30 HG2 -0.06 -0.03 -0.03 -0.04 2.40 2.23 2jpfA16 GLN 30 HG3 -0.02 0.05 -0.49 -0.04 2.39 1.89 2jpfA16 GLN 30 HE21 -0.24 -0.06 -0.02 -0.04 6.97 6.61 2jpfA16 GLN 30 HE22 -0.28 0.04 -0.05 -0.04 7.69 7.35 2jpfA16 GLY 31 H -0.00 0.17 -0.10 -0.55 8.43 7.95 2jpfA16 GLY 31 HA2 0.01 0.13 0.25 -0.51 4.01 3.89 2jpfA16 GLY 31 HA3 0.00 0.08 0.26 -0.51 4.01 3.84 2jpfA16 ASP 32 H 0.02 -0.07 -0.90 -0.55 8.40 6.90 2jpfA16 ASP 32 HA 0.04 0.11 0.43 -0.75 4.63 4.45 2jpfA16 ASP 32 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 2jpfA16 ASP 32 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 2jpfA16 VAL 33 H 0.05 0.17 0.10 -0.55 8.24 8.01 2jpfA16 VAL 33 HA 0.21 0.12 0.64 -0.75 4.13 4.35 2jpfA16 VAL 33 HB 0.18 0.06 0.05 -0.04 2.12 2.36 2jpfA16 VAL 33 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 2jpfA16 VAL 33 HG23 0.04 0.04 0.06 -0.04 0.95 1.04 2jpfA16 LYS 34 H 0.10 0.64 -0.05 -0.55 8.42 8.55 2jpfA16 LYS 34 HA 0.14 0.11 0.40 -0.75 4.32 4.22 2jpfA16 LYS 34 HB2 0.05 0.16 -0.01 -0.04 1.87 2.03 2jpfA16 LYS 34 HB3 0.04 -0.18 -0.19 -0.04 1.79 1.43 2jpfA16 LYS 34 HG2 0.02 -0.03 -0.45 -0.04 1.46 0.97 2jpfA16 LYS 34 HG3 0.03 0.09 -0.03 -0.04 1.46 1.51 2jpfA16 LYS 34 HD2 -0.02 0.08 -0.05 -0.04 1.69 1.67 2jpfA16 LYS 34 HD3 -0.01 -0.10 -0.18 -0.04 1.68 1.36 2jpfA16 LYS 34 HE2 -0.04 -0.03 -0.10 -0.04 2.99 2.78 2jpfA16 LYS 34 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.82 2jpfA16 VAL 35 H 0.09 0.36 -0.19 -0.55 8.24 7.95 2jpfA16 VAL 35 HA 0.04 0.07 0.47 -0.75 4.13 3.96 2jpfA16 VAL 35 HB 0.04 -0.02 0.06 -0.04 2.12 2.15 2jpfA16 VAL 35 HG13 0.01 -0.04 0.08 -0.04 0.97 0.99 2jpfA16 VAL 35 HG23 0.08 0.02 -0.05 -0.04 0.95 0.96 2jpfA16 TRP 36 H 0.29 0.19 -0.50 -0.55 7.97 7.39 2jpfA16 TRP 36 HA 0.03 -0.01 0.34 -0.75 4.62 4.22 2jpfA16 TRP 36 HB2 0.04 0.04 0.19 -0.04 3.23 3.46 2jpfA16 TRP 36 HB3 0.07 0.25 0.17 -0.04 3.23 3.69 2jpfA16 TRP 36 HD1 0.04 -0.09 0.07 -0.04 7.22 7.19 2jpfA16 TRP 36 HE1 0.17 -0.01 -0.02 -0.04 10.20 10.31 2jpfA16 TRP 36 HE3 0.11 0.21 0.08 -0.04 7.59 7.96 2jpfA16 TRP 36 HZ2 0.24 0.01 -0.03 -0.04 7.44 7.62 2jpfA16 TRP 36 HZ3 0.12 0.02 0.08 -0.04 7.13 7.31 2jpfA16 TRP 36 HH2 0.13 0.05 0.02 -0.04 7.19 7.35 2jpfA16 MET 37 H 0.05 0.35 -0.46 -0.55 8.47 7.87 2jpfA16 MET 37 HA -0.90 0.04 0.41 -0.75 4.52 3.31 2jpfA16 MET 37 HB2 -0.08 0.16 0.13 -0.04 2.15 2.32 2jpfA16 MET 37 HB3 -0.14 0.01 0.01 -0.04 2.03 1.87 2jpfA16 MET 37 HG2 -0.12 0.02 -0.01 -0.04 2.63 2.48 2jpfA16 MET 37 HG3 -0.33 -0.03 0.03 -0.04 2.56 2.19 2jpfA16 MET 37 HE3 0.38 0.02 0.03 -0.04 2.10 2.49 2jpfA16 GLN 38 H -0.07 0.25 -0.07 -0.55 8.47 8.02 2jpfA16 GLN 38 HA -0.08 0.04 0.43 -0.75 4.36 4.00 2jpfA16 GLN 38 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.14 2jpfA16 GLN 38 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.07 2jpfA16 GLN 38 HG2 0.01 -0.06 0.18 -0.04 2.40 2.49 2jpfA16 GLN 38 HG3 -0.00 0.08 -0.17 -0.04 2.39 2.25 2jpfA16 GLN 38 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2jpfA16 GLN 38 HE22 0.04 -0.04 -0.15 -0.04 7.69 7.51 2jpfA16 ASN 39 H -0.05 0.60 -0.33 -0.55 8.53 8.20 2jpfA16 ASN 39 HA 0.00 0.00 0.37 -0.75 4.76 4.38 2jpfA16 ASN 39 HB2 0.04 0.14 0.15 -0.04 2.88 3.17 2jpfA16 ASN 39 HB3 0.05 -0.08 -0.03 -0.04 2.79 2.69 2jpfA16 ASN 39 HD21 0.03 0.10 -0.11 -0.04 7.03 7.01 2jpfA16 ASN 39 HD22 0.04 0.02 -0.05 -0.04 7.74 7.71 2jpfA16 LEU 40 H -0.16 0.48 -0.16 -0.55 8.37 7.99 2jpfA16 LEU 40 HA 0.09 0.05 0.71 -0.75 4.35 4.44 2jpfA16 LEU 40 HB2 -0.03 0.07 0.02 -0.04 1.64 1.66 2jpfA16 LEU 40 HB3 0.36 -0.06 0.11 -0.04 1.64 2.00 2jpfA16 LEU 40 HG -0.56 0.26 0.25 -0.04 1.64 1.55 2jpfA16 LEU 40 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.80 2jpfA16 LEU 40 HD23 0.05 -0.03 0.04 -0.04 0.89 0.92 2jpfA16 GLU 41 H -0.10 0.52 0.00 -0.55 8.60 8.47 2jpfA16 GLU 41 HA -0.07 0.01 0.32 -0.75 4.29 3.79 2jpfA16 GLU 41 HB2 -0.10 0.09 0.17 -0.04 2.09 2.21 2jpfA16 GLU 41 HB3 -0.05 0.06 0.01 -0.04 1.99 1.97 2jpfA16 GLU 41 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 2jpfA16 GLU 41 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.22 2jpfA16 ASP 42 H -0.01 0.29 -0.58 -0.55 8.40 7.55 2jpfA16 ASP 42 HA 0.01 0.11 0.58 -0.75 4.63 4.58 2jpfA16 ASP 42 HB2 0.00 0.13 0.10 -0.04 2.71 2.90 2jpfA16 ASP 42 HB3 0.01 -0.02 -0.05 -0.04 2.70 2.60 2jpfA16 LEU 43 H 0.04 0.27 -0.00 -0.55 8.37 8.13 2jpfA16 LEU 43 HA 0.04 0.01 0.42 -0.75 4.35 4.07 2jpfA16 LEU 43 HB2 0.05 0.16 0.25 -0.04 1.64 2.07 2jpfA16 LEU 43 HB3 0.13 -0.06 0.21 -0.04 1.64 1.88 2jpfA16 LEU 43 HG 0.05 0.08 -0.27 -0.04 1.64 1.46 2jpfA16 LEU 43 HD13 0.06 0.00 -0.23 -0.04 0.93 0.72 2jpfA16 LEU 43 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 2jpfA16 HIS 44 H 0.18 0.57 0.10 -0.55 8.41 8.71 2jpfA16 HIS 44 HA 0.05 0.04 0.02 -0.75 4.63 3.98 2jpfA16 HIS 44 HB2 0.02 -0.07 0.03 -0.04 3.26 3.21 2jpfA16 HIS 44 HB3 -0.02 0.08 -0.09 -0.04 3.20 3.13 2jpfA16 HIS 44 HD2 -0.22 -0.01 0.01 -0.04 6.97 6.71 2jpfA16 HIS 44 HE1 -0.06 -0.00 -0.06 -0.04 7.75 7.59 2jpfA16 THR 45 H 0.12 0.23 -0.71 -0.55 8.28 7.38 2jpfA16 THR 45 HA 0.10 -0.05 0.26 -0.75 4.39 3.95 2jpfA16 THR 45 HB 0.03 0.27 0.10 -0.04 4.32 4.67 2jpfA16 THR 45 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.15 2jpfA16 ARG 46 H 0.04 0.57 -0.44 -0.55 8.46 8.08 2jpfA16 ARG 46 HA 0.01 0.11 0.87 -0.75 4.34 4.57 2jpfA16 ARG 46 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 2jpfA16 ARG 46 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 2jpfA16 ARG 46 HG2 0.00 -0.06 0.01 -0.04 1.67 1.59 2jpfA16 ARG 46 HG3 0.01 0.04 0.04 -0.04 1.67 1.71 2jpfA16 ARG 46 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2jpfA16 ARG 46 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 2jpfA16 ARG 47 H 0.01 0.45 0.10 -0.55 8.46 8.47 2jpfA16 ARG 47 HA -0.05 0.27 0.99 -0.75 4.34 4.79 2jpfA16 ARG 47 HB2 0.00 0.09 -0.06 -0.04 1.90 1.89 2jpfA16 ARG 47 HB3 0.02 -0.06 0.09 -0.04 1.80 1.80 2jpfA16 ARG 47 HG2 0.02 -0.04 0.04 -0.04 1.67 1.64 2jpfA16 ARG 47 HG3 0.00 -0.32 -0.04 -0.04 1.67 1.28 2jpfA16 ARG 47 HD2 -0.01 0.03 0.10 -0.04 3.22 3.29 2jpfA16 ARG 47 HD3 -0.01 0.13 0.05 -0.04 3.22 3.36 2jpfA16 PRO 48 HA -0.59 0.10 0.45 -0.51 4.44 3.88 2jpfA16 PRO 48 HB2 -0.27 0.01 -0.01 -0.04 2.28 1.97 2jpfA16 PRO 48 HB3 -0.69 0.11 0.09 -0.04 2.02 1.48 2jpfA16 PRO 48 HG2 -0.10 -0.05 0.10 -0.04 2.03 1.93 2jpfA16 PRO 48 HG3 -0.14 0.10 0.08 -0.04 2.03 2.02 2jpfA16 PRO 48 HD2 -0.08 0.03 0.28 -0.04 3.68 3.88 2jpfA16 PRO 48 HD3 -0.15 0.37 0.11 -0.04 3.65 3.94 2jpfA16 ASP 49 H -0.01 0.15 -0.13 -0.55 8.40 7.86 2jpfA16 ASP 49 HA 0.19 0.17 0.55 -0.75 4.63 4.79 2jpfA16 ASP 49 HB2 0.03 0.06 0.09 -0.04 2.71 2.85 2jpfA16 ASP 49 HB3 0.04 -0.06 0.11 -0.04 2.70 2.76 2jpfA16 GLU 50 H 0.06 0.13 -0.08 -0.55 8.60 8.16 2jpfA16 GLU 50 HA 0.03 0.05 0.33 -0.75 4.29 3.95 2jpfA16 GLU 50 HB2 0.04 0.05 0.03 -0.04 2.09 2.17 2jpfA16 GLU 50 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2jpfA16 GLU 50 HG2 0.02 -0.00 0.04 -0.04 2.34 2.35 2jpfA16 GLU 50 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 2jpfA16 PHE 51 H 0.28 0.11 -1.24 -0.55 8.34 6.94 2jpfA16 PHE 51 HA 0.04 -0.01 0.30 -0.75 4.62 4.19 2jpfA16 PHE 51 HB2 0.08 -0.09 0.11 -0.04 3.15 3.22 2jpfA16 PHE 51 HB3 0.01 0.22 0.05 -0.04 3.06 3.29 2jpfA16 PHE 51 HD2 0.08 0.08 0.06 -0.04 7.28 7.46 2jpfA16 PHE 51 HE2 0.20 -0.02 0.02 -0.04 7.38 7.54 2jpfA16 PHE 51 HZ 0.19 -0.01 0.00 -0.04 7.32 7.47 2jpfA16 THR 52 H -0.61 0.48 -0.25 -0.55 8.28 7.34 2jpfA16 THR 52 HA -0.72 0.02 0.50 -0.75 4.39 3.43 2jpfA16 THR 52 HB -0.69 0.03 0.09 -0.04 4.32 3.71 2jpfA16 THR 52 HG23 -0.09 0.01 0.08 -0.04 1.22 1.18 2jpfA16 ALA 53 H -0.13 0.34 -0.28 -0.55 8.40 7.79 2jpfA16 ALA 53 HA -0.07 -0.01 0.33 -0.75 4.34 3.83 2jpfA16 ALA 53 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.43 2jpfA16 ARG 54 H -0.08 0.32 -0.78 -0.55 8.46 7.37 2jpfA16 ARG 54 HA -0.00 0.11 0.53 -0.75 4.34 4.23 2jpfA16 ARG 54 HB2 0.01 0.12 0.10 -0.04 1.90 2.09 2jpfA16 ARG 54 HB3 0.03 -0.11 0.10 -0.04 1.80 1.78 2jpfA16 ARG 54 HG2 0.03 -0.06 0.00 -0.04 1.67 1.60 2jpfA16 ARG 54 HG3 0.02 -0.05 0.00 -0.04 1.67 1.61 2jpfA16 ARG 54 HD2 0.02 0.02 0.07 -0.04 3.22 3.29 2jpfA16 ARG 54 HD3 0.02 -0.01 0.07 -0.04 3.22 3.26 2jpfA16 LEU 55 H 0.02 0.27 0.11 -0.55 8.37 8.23 2jpfA16 LEU 55 HA 0.03 0.07 0.60 -0.75 4.35 4.30 2jpfA16 LEU 55 HB2 0.07 -0.07 0.14 -0.04 1.64 1.74 2jpfA16 LEU 55 HB3 0.36 0.05 0.14 -0.04 1.64 2.16 2jpfA16 LEU 55 HG 0.34 0.02 0.02 -0.04 1.64 1.97 2jpfA16 LEU 55 HD13 0.02 0.07 0.17 -0.04 0.93 1.15 2jpfA16 LEU 55 HD23 -0.15 -0.00 -0.32 -0.04 0.89 0.38 2jpfA16 GLN 56 H -0.08 0.66 -0.17 -0.55 8.47 8.33 2jpfA16 GLN 56 HA -0.15 -0.02 0.34 -0.75 4.36 3.77 2jpfA16 GLN 56 HB2 -0.11 -0.05 -0.09 -0.04 2.15 1.86 2jpfA16 GLN 56 HB3 -0.09 0.00 0.01 -0.04 2.02 1.90 2jpfA16 GLN 56 HG2 -0.10 0.02 -0.35 -0.04 2.40 1.93 2jpfA16 GLN 56 HG3 -0.11 -0.05 -0.02 -0.04 2.39 2.17 2jpfA16 GLN 56 HE21 -0.08 -0.01 -0.07 -0.04 6.97 6.76 2jpfA16 GLN 56 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.54 2jpfA16 GLN 57 H -0.06 0.31 -0.57 -0.55 8.47 7.60 2jpfA16 GLN 57 HA -0.08 0.10 0.53 -0.75 4.36 4.15 2jpfA16 GLN 57 HB2 0.00 0.14 0.11 -0.04 2.15 2.36 2jpfA16 GLN 57 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 2jpfA16 GLN 57 HG2 -0.04 -0.07 -0.03 -0.04 2.40 2.21 2jpfA16 GLN 57 HG3 -0.01 0.14 0.09 -0.04 2.39 2.57 2jpfA16 GLN 57 HE21 0.01 0.04 0.03 -0.04 6.97 7.01 2jpfA16 GLN 57 HE22 0.00 -0.02 0.02 -0.04 7.69 7.64 2jpfA16 SER 58 H -0.03 0.21 -0.12 -0.55 8.46 7.97 2jpfA16 SER 58 HA 0.08 0.06 0.53 -0.75 4.49 4.40 2jpfA16 SER 58 HB2 -0.01 0.10 0.23 -0.04 3.95 4.22 2jpfA16 SER 58 HB3 -0.01 -0.12 0.00 -0.04 3.93 3.75 2jpfA16 THR 59 H -0.19 0.80 -0.06 -0.55 8.28 8.29 2jpfA16 THR 59 HA -0.41 -0.06 0.35 -0.75 4.39 3.51 2jpfA16 THR 59 HB -0.31 0.19 0.01 -0.04 4.32 4.17 2jpfA16 THR 59 HG23 -0.74 -0.04 -0.03 -0.04 1.22 0.38 2jpfA16 ASP 60 H -0.14 0.34 -0.75 -0.55 8.40 7.30 2jpfA16 ASP 60 HA -0.01 -0.03 0.31 -0.75 4.63 4.15 2jpfA16 ASP 60 HB2 -0.11 0.42 0.16 -0.04 2.71 3.14 2jpfA16 ASP 60 HB3 -0.11 -0.01 -0.02 -0.04 2.70 2.52 2jpfA16 ALA 61 H -0.05 0.57 -0.18 -0.55 8.40 8.18 2jpfA16 ALA 61 HA -0.08 0.02 0.38 -0.75 4.34 3.90 2jpfA16 ALA 61 HB3 0.03 0.04 0.13 -0.04 1.41 1.56 2jpfA16 LEU 62 H -0.06 0.35 -0.10 -0.55 8.37 8.01 2jpfA16 LEU 62 HA 0.12 0.10 0.72 -0.75 4.35 4.53 2jpfA16 LEU 62 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.62 2jpfA16 LEU 62 HB3 -0.15 0.06 0.10 -0.04 1.64 1.60 2jpfA16 LEU 62 HG 0.17 0.01 0.07 -0.04 1.64 1.85 2jpfA16 LEU 62 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 2jpfA16 LEU 62 HD23 0.29 -0.02 -0.05 -0.04 0.89 1.08 2jpfA16 TYR 63 H 0.01 0.76 0.11 -0.55 8.29 8.62 2jpfA16 TYR 63 HA -0.00 0.03 0.30 -0.75 4.56 4.13 2jpfA16 TYR 63 HB2 -0.07 0.02 -0.04 -0.04 3.06 2.93 2jpfA16 TYR 63 HB3 -0.11 0.02 -0.13 -0.04 2.98 2.71 2jpfA16 TYR 63 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 2jpfA16 TYR 63 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 2jpfA16 SER 64 H 0.18 0.74 -0.22 -0.55 8.46 8.61 2jpfA16 SER 64 HA -0.33 0.04 0.51 -0.75 4.49 3.96 2jpfA16 SER 64 HB2 0.16 0.11 0.11 -0.04 3.95 4.29 2jpfA16 SER 64 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 2jpfA16 HIS 65 H 0.10 0.39 -0.10 -0.55 8.41 8.25 2jpfA16 HIS 65 HA -0.01 -0.00 0.40 -0.75 4.63 4.26 2jpfA16 HIS 65 HB2 -0.01 0.17 0.29 -0.04 3.26 3.68 2jpfA16 HIS 65 HB3 0.01 -0.01 0.31 -0.04 3.20 3.47 2jpfA16 HIS 65 HD2 0.01 -0.02 0.12 -0.04 6.97 7.04 2jpfA16 HIS 65 HE1 0.05 -0.02 0.00 -0.04 7.75 7.74 2jpfA16 LEU 66 H -0.00 0.76 -0.31 -0.55 8.37 8.28 2jpfA16 LEU 66 HA -0.05 0.01 0.50 -0.75 4.35 4.06 2jpfA16 LEU 66 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 2jpfA16 LEU 66 HB3 -0.07 0.07 0.09 -0.04 1.64 1.68 2jpfA16 LEU 66 HG 0.01 -0.04 -0.11 -0.04 1.64 1.46 2jpfA16 LEU 66 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.01 2jpfA16 LEU 66 HD23 -0.23 0.00 -0.11 -0.04 0.89 0.51 2jpfA16 GLU 67 H -0.18 0.49 -0.04 -0.55 8.60 8.32 2jpfA16 GLU 67 HA -0.09 -0.08 0.30 -0.75 4.29 3.67 2jpfA16 GLU 67 HB2 -0.43 0.15 0.14 -0.04 2.09 1.91 2jpfA16 GLU 67 HB3 -0.28 0.06 0.04 -0.04 1.99 1.77 2jpfA16 GLU 67 HG2 -0.10 0.11 -0.07 -0.04 2.34 2.23 2jpfA16 GLU 67 HG3 -0.18 -0.20 -0.28 -0.04 2.34 1.64 2jpfA16 ALA 68 H -0.06 0.64 -0.45 -0.55 8.40 7.98 2jpfA16 ALA 68 HA -0.01 0.10 0.60 -0.75 4.34 4.28 2jpfA16 ALA 68 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43 2jpfA16 GLN 69 H -0.04 0.64 0.16 -0.55 8.47 8.68 2jpfA16 GLN 69 HA -0.01 0.03 0.44 -0.75 4.36 4.06 2jpfA16 GLN 69 HB2 -0.23 0.15 0.28 -0.04 2.15 2.31 2jpfA16 GLN 69 HB3 -0.19 -0.06 0.13 -0.04 2.02 1.86 2jpfA16 GLN 69 HG2 -0.02 -0.01 0.10 -0.04 2.40 2.43 2jpfA16 GLN 69 HG3 0.05 -0.03 0.06 -0.04 2.39 2.44 2jpfA16 GLN 69 HE21 0.14 -0.00 0.01 -0.04 6.97 7.08 2jpfA16 GLN 69 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2jpfA16 TRP 70 H 0.13 0.55 0.05 -0.55 7.97 8.15 2jpfA16 TRP 70 HA -0.05 0.00 0.42 -0.75 4.62 4.23 2jpfA16 TRP 70 HB2 -0.08 -0.07 0.13 -0.04 3.23 3.16 2jpfA16 TRP 70 HB3 -0.06 0.04 -0.02 -0.04 3.23 3.14 2jpfA16 TRP 70 HD1 -0.01 -0.05 -0.26 -0.04 7.22 6.86 2jpfA16 TRP 70 HE1 0.01 -0.02 -0.03 -0.04 10.20 10.11 2jpfA16 TRP 70 HE3 -0.04 -0.02 -0.03 -0.04 7.59 7.46 2jpfA16 TRP 70 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 2jpfA16 TRP 70 HZ3 -0.00 -0.02 -0.04 -0.04 7.13 7.02 2jpfA16 TRP 70 HH2 -0.01 0.03 -0.02 -0.04 7.19 7.15 2jpfA16 ALA 71 H 0.15 0.27 -0.58 -0.55 8.40 7.70 2jpfA16 ALA 71 HA 0.16 -0.16 0.34 -0.75 4.34 3.93 2jpfA16 ALA 71 HB3 0.04 0.07 0.14 -0.04 1.41 1.62 2jpfA16 LYS 72 H 0.02 0.35 -0.60 -0.55 8.42 7.63 2jpfA16 LYS 72 HA -0.02 0.01 0.28 -0.75 4.32 3.83 2jpfA16 LYS 72 HB2 -0.04 0.25 0.17 -0.04 1.87 2.21 2jpfA16 LYS 72 HB3 -0.07 -0.04 -0.04 -0.04 1.79 1.59 2jpfA16 LYS 72 HG2 -0.04 -0.06 0.03 -0.04 1.46 1.35 2jpfA16 LYS 72 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 2jpfA16 LYS 72 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.58 2jpfA16 LYS 72 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2jpfA16 LYS 72 HE2 -0.00 0.11 -0.02 -0.04 2.99 3.04 2jpfA16 LYS 72 HE3 -0.02 0.01 0.06 -0.04 2.99 3.00 2jpfA16 GLN 73 H -0.09 0.50 -0.23 -0.55 8.47 8.09 2jpfA16 GLN 73 HA -0.15 -0.02 0.39 -0.75 4.36 3.82 2jpfA16 GLN 73 HB2 -0.16 0.07 0.22 -0.04 2.15 2.23 2jpfA16 GLN 73 HB3 -0.10 -0.07 0.03 -0.04 2.02 1.85 2jpfA16 GLN 73 HG2 -0.37 0.01 0.10 -0.04 2.40 2.09 2jpfA16 GLN 73 HG3 -1.08 -0.07 0.11 -0.04 2.39 1.30 2jpfA16 GLN 73 HE21 -0.87 -0.02 0.02 -0.04 6.97 6.06 2jpfA16 GLN 73 HE22 -0.33 -0.02 0.01 -0.04 7.69 7.31 2jpfA16 HIS 74 H 0.14 0.04 -0.02 -0.55 8.41 8.03 2jpfA16 HIS 74 HA 0.01 0.24 0.86 -0.75 4.63 4.98 2jpfA16 HIS 74 HB2 0.09 -0.09 0.06 -0.04 3.26 3.28 2jpfA16 HIS 74 HB3 0.06 -0.09 0.02 -0.04 3.20 3.14 2jpfA16 HIS 74 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 2jpfA16 HIS 74 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.67 2jpfA16 GLY 75 H 0.23 -0.06 0.20 -0.55 8.43 8.26 2jpfA16 GLY 75 HA2 0.10 -0.00 0.41 -0.51 4.01 4.01 2jpfA16 GLY 75 HA3 0.07 0.25 0.89 -0.51 4.01 4.71 2jpfA16 THR 76 H 0.15 -0.07 0.03 -0.55 8.28 7.84 2jpfA16 THR 76 HA 0.04 0.21 0.77 -0.75 4.39 4.65 2jpfA16 THR 76 HB 0.02 0.02 0.02 -0.04 4.32 4.34 2jpfA16 THR 76 HG23 0.05 0.00 -0.03 -0.04 1.22 1.20 2jpfA16 PRO 77 HA -0.04 0.08 0.40 -0.51 4.44 4.37 2jpfA16 PRO 77 HB2 -0.11 -0.01 -0.04 -0.04 2.28 2.09 2jpfA16 PRO 77 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2jpfA16 PRO 77 HG2 0.26 0.03 0.04 -0.04 2.03 2.32 2jpfA16 PRO 77 HG3 0.19 0.07 0.06 -0.04 2.03 2.30 2jpfA16 PRO 77 HD2 0.16 -0.31 0.26 -0.04 3.68 3.75 2jpfA16 PRO 77 HD3 0.04 0.16 0.16 -0.04 3.65 3.97 2jpfA16 PRO 78 HA -0.22 -0.03 0.36 -0.51 4.44 4.04 2jpfA16 PRO 78 HB2 0.02 0.17 0.11 -0.04 2.28 2.54 2jpfA16 PRO 78 HB3 0.12 -0.02 -0.09 -0.04 2.02 2.00 2jpfA16 PRO 78 HG2 0.07 0.24 -0.17 -0.04 2.03 2.13 2jpfA16 PRO 78 HG3 0.21 -0.02 0.05 -0.04 2.03 2.22 2jpfA16 PRO 78 HD2 0.08 -0.11 -0.59 -0.04 3.68 3.02 2jpfA16 PRO 78 HD3 0.20 0.08 0.05 -0.04 3.65 3.95 2jpfA16 THR 79 H -0.13 0.18 0.38 -0.55 8.28 8.16 2jpfA16 THR 79 HA -0.05 0.22 0.67 -0.75 4.39 4.48 2jpfA16 THR 79 HB -0.01 -0.05 0.11 -0.04 4.32 4.32 2jpfA16 THR 79 HG23 -0.02 0.04 -0.41 -0.04 1.22 0.79 2jpfA16 ALA 80 H 0.01 0.29 0.15 -0.55 8.40 8.30 2jpfA16 ALA 80 HA 0.17 0.06 0.32 -0.75 4.34 4.13 2jpfA16 ALA 80 HB3 0.19 0.04 0.08 -0.04 1.41 1.68 2jpfA16 SER 81 H 0.01 -0.05 -0.82 -0.55 8.46 7.05 2jpfA16 SER 81 HA 0.03 0.15 0.56 -0.75 4.49 4.48 2jpfA16 SER 81 HB2 0.01 0.02 0.03 -0.04 3.95 3.96 2jpfA16 SER 81 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.91 2jpfA16 ASP 82 H -0.04 0.20 0.10 -0.55 8.40 8.11 2jpfA16 ASP 82 HA -0.07 0.15 0.72 -0.75 4.63 4.67 2jpfA16 ASP 82 HB2 -0.15 0.02 0.39 -0.04 2.71 2.93 2jpfA16 ASP 82 HB3 -0.19 -0.06 0.08 -0.04 2.70 2.49 2jpfA16 VAL 83 H -0.10 0.60 0.20 -0.55 8.24 8.39 2jpfA16 VAL 83 HA -0.14 -0.01 0.29 -0.75 4.13 3.52 2jpfA16 VAL 83 HB -0.00 0.04 -0.08 -0.04 2.12 2.03 2jpfA16 VAL 83 HG13 -0.00 0.03 0.06 -0.04 0.97 1.02 2jpfA16 VAL 83 HG23 -0.22 -0.05 -0.08 -0.04 0.95 0.56 2jpfA16 VAL 84 H 0.04 0.08 -1.29 -0.55 8.24 6.52 2jpfA16 VAL 84 HA 0.27 -0.02 0.32 -0.75 4.13 3.94 2jpfA16 VAL 84 HB 0.09 -0.06 0.01 -0.04 2.12 2.12 2jpfA16 VAL 84 HG13 0.10 -0.01 0.04 -0.04 0.97 1.05 2jpfA16 VAL 84 HG23 -0.01 -0.01 0.04 -0.04 0.95 0.93 2jpfA16 GLY 85 H -0.05 0.56 0.04 -0.55 8.43 8.43 2jpfA16 GLY 85 HA2 -0.25 0.10 0.87 -0.51 4.01 4.22 2jpfA16 GLY 85 HA3 -0.14 -0.01 0.27 -0.51 4.01 3.61 2jpfA16 MET 86 H -0.12 0.48 0.02 -0.55 8.47 8.30 2jpfA16 MET 86 HA -0.23 0.02 0.34 -0.75 4.52 3.91 2jpfA16 MET 86 HB2 -0.33 -0.05 -0.22 -0.04 2.15 1.51 2jpfA16 MET 86 HB3 -0.32 -0.05 -0.12 -0.04 2.03 1.50 2jpfA16 MET 86 HG2 -1.14 -0.05 -0.22 -0.04 2.63 1.18 2jpfA16 MET 86 HG3 -0.81 0.03 -0.07 -0.04 2.56 1.66 2jpfA16 MET 86 HE3 -0.76 -0.05 -0.33 -0.04 2.10 0.91 2jpfA16 PRO 87 HA 0.05 0.08 0.36 -0.51 4.44 4.42 2jpfA16 PRO 87 HB2 0.37 -0.25 0.03 -0.04 2.28 2.38 2jpfA16 PRO 87 HB3 0.17 0.05 0.05 -0.04 2.02 2.24 2jpfA16 PRO 87 HG2 0.23 -0.07 -0.21 -0.04 2.03 1.94 2jpfA16 PRO 87 HG3 0.38 0.11 -0.01 -0.04 2.03 2.47 2jpfA16 PRO 87 HD2 -0.04 -0.04 -0.48 -0.04 3.68 3.08 2jpfA16 PRO 87 HD3 -0.06 -0.03 0.07 -0.04 3.65 3.59 2jpfA16 GLN 88 H 0.17 0.11 0.15 -0.55 8.47 8.35 2jpfA16 GLN 88 HA -0.00 0.26 0.64 -0.75 4.36 4.51 2jpfA16 GLN 88 HB2 0.26 -0.01 0.06 -0.04 2.15 2.42 2jpfA16 GLN 88 HB3 0.15 0.12 0.10 -0.04 2.02 2.35 2jpfA16 GLN 88 HG2 0.25 -0.21 0.19 -0.04 2.40 2.59 2jpfA16 GLN 88 HG3 0.38 -0.01 -0.03 -0.04 2.39 2.69 2jpfA16 GLN 88 HE21 0.40 -0.02 0.00 -0.04 6.97 7.31 2jpfA16 GLN 88 HE22 0.18 0.05 0.01 -0.04 7.69 7.90 2jpfA16 TRP 89 H 0.33 0.10 0.02 -0.55 7.97 7.88 2jpfA16 TRP 89 HA 0.05 -0.03 0.33 -0.75 4.62 4.22 2jpfA16 TRP 89 HB2 -0.07 -0.00 0.06 -0.04 3.23 3.17 2jpfA16 TRP 89 HB3 0.00 -0.02 0.10 -0.04 3.23 3.27 2jpfA16 TRP 89 HD1 -0.01 -0.08 -0.09 -0.04 7.22 7.01 2jpfA16 TRP 89 HE1 -0.01 0.21 -0.02 -0.04 10.20 10.34 2jpfA16 TRP 89 HE3 -0.30 -0.11 -0.11 -0.04 7.59 7.03 2jpfA16 TRP 89 HZ2 -0.04 0.06 0.01 -0.04 7.44 7.44 2jpfA16 TRP 89 HZ3 -0.43 -0.01 -0.05 -0.04 7.13 6.60 2jpfA16 TRP 89 HH2 -0.09 0.01 -0.03 -0.04 7.19 7.04 2jpfA16 GLN 90 H -0.83 0.10 -0.77 -0.55 8.47 6.43 2jpfA16 GLN 90 HA -1.80 0.05 0.35 -0.75 4.36 2.21 2jpfA16 GLN 90 HB2 -0.88 0.25 0.18 -0.04 2.15 1.66 2jpfA16 GLN 90 HB3 -0.48 0.20 0.02 -0.04 2.02 1.72 2jpfA16 GLN 90 HG2 -0.46 -0.07 -0.05 -0.04 2.40 1.78 2jpfA16 GLN 90 HG3 -0.35 0.02 0.06 -0.04 2.39 2.08 2jpfA16 GLN 90 HE21 -0.16 -0.04 -0.03 -0.04 6.97 6.71 2jpfA16 GLN 90 HE22 -0.13 -0.01 -0.03 -0.04 7.69 7.48 2jpfA16 GLU 91 H -0.27 0.32 -0.09 -0.55 8.60 8.02 2jpfA16 GLU 91 HA -0.18 0.12 0.61 -0.75 4.29 4.09 2jpfA16 GLU 91 HB2 -0.16 0.10 0.17 -0.04 2.09 2.15 2jpfA16 GLU 91 HB3 -0.19 -0.05 0.07 -0.04 1.99 1.78 2jpfA16 GLU 91 HG2 -0.12 -0.06 0.03 -0.04 2.34 2.15 2jpfA16 GLU 91 HG3 -0.12 0.04 0.03 -0.04 2.34 2.25 2jpfA16 TYR 92 H -0.02 0.68 0.06 -0.55 8.29 8.46 2jpfA16 TYR 92 HA -0.01 0.03 0.35 -0.75 4.56 4.18 2jpfA16 TYR 92 HB2 0.01 0.02 -0.10 -0.04 3.06 2.96 2jpfA16 TYR 92 HB3 0.03 -0.00 -0.05 -0.04 2.98 2.92 2jpfA16 TYR 92 HD2 0.04 -0.06 -0.08 -0.04 7.15 7.00 2jpfA16 TYR 92 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 2jpfA16 THR 93 H 0.04 0.49 -0.07 -0.55 8.28 8.19 2jpfA16 THR 93 HA -0.04 -0.05 0.34 -0.75 4.39 3.89 2jpfA16 THR 93 HB -0.19 -0.08 0.13 -0.04 4.32 4.13 2jpfA16 THR 93 HG23 -0.42 -0.05 -0.06 -0.04 1.22 0.64 2jpfA16 ALA 94 H -0.06 0.29 -0.84 -0.55 8.40 7.24 2jpfA16 ALA 94 HA 0.10 0.03 0.59 -0.75 4.34 4.31 2jpfA16 ALA 94 HB3 -0.04 0.04 0.14 -0.04 1.41 1.51 2jpfA16 MET 95 H 0.03 0.61 0.17 -0.55 8.47 8.73 2jpfA16 MET 95 HA 0.04 0.02 0.43 -0.75 4.52 4.25 2jpfA16 MET 95 HB2 -0.00 0.08 0.19 -0.04 2.15 2.38 2jpfA16 MET 95 HB3 0.08 -0.05 -0.01 -0.04 2.03 2.00 2jpfA16 MET 95 HG2 -0.01 -0.04 0.08 -0.04 2.63 2.62 2jpfA16 MET 95 HG3 -0.04 0.03 0.04 -0.04 2.56 2.56 2jpfA16 MET 95 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 2jpfA16 LEU 96 H 0.17 0.39 -0.60 -0.55 8.37 7.78 2jpfA16 LEU 96 HA 0.18 -0.04 0.46 -0.75 4.35 4.20 2jpfA16 LEU 96 HB2 0.40 0.13 0.10 -0.04 1.64 2.23 2jpfA16 LEU 96 HB3 0.27 -0.04 0.01 -0.04 1.64 1.85 2jpfA16 LEU 96 HG 0.21 0.22 -0.03 -0.04 1.64 2.01 2jpfA16 LEU 96 HD13 0.36 -0.01 -0.03 -0.04 0.93 1.21 2jpfA16 LEU 96 HD23 0.19 -0.03 -0.11 -0.04 0.89 0.90 2jpfA16 ARG 97 H 0.27 0.30 -0.00 -0.55 8.46 8.48 2jpfA16 ARG 97 HA 0.17 0.08 0.47 -0.75 4.34 4.31 2jpfA16 ARG 97 HB2 0.11 0.01 0.03 -0.04 1.90 2.01 2jpfA16 ARG 97 HB3 0.19 -0.04 0.10 -0.04 1.80 2.01 2jpfA16 ARG 97 HG2 0.20 0.14 0.28 -0.04 1.67 2.24 2jpfA16 ARG 97 HG3 0.15 -0.01 0.00 -0.04 1.67 1.77 2jpfA16 ARG 97 HD2 0.57 0.07 0.14 -0.04 3.22 3.96 2jpfA16 ARG 97 HD3 0.29 -0.04 0.07 -0.04 3.22 3.50 2jpfA16 GLU 98 H 0.17 0.55 -0.08 -0.55 8.60 8.70 2jpfA16 GLU 98 HA 0.17 0.07 0.47 -0.75 4.29 4.25 2jpfA16 GLU 98 HB2 0.08 -0.02 0.05 -0.04 2.09 2.17 2jpfA16 GLU 98 HB3 0.08 -0.08 0.07 -0.04 1.99 2.01 2jpfA16 GLU 98 HG2 0.04 -0.04 -0.16 -0.04 2.34 2.14 2jpfA16 GLU 98 HG3 0.08 0.03 -0.03 -0.04 2.34 2.38 2jpfA16 ARG 99 H 0.12 0.29 -0.11 -0.55 8.46 8.21 2jpfA16 ARG 99 HA -0.21 0.13 0.67 -0.75 4.34 4.17 2jpfA16 ARG 99 HB2 -0.02 -0.08 0.17 -0.04 1.90 1.93 2jpfA16 ARG 99 HB3 -0.03 -0.03 0.22 -0.04 1.80 1.92 2jpfA16 ARG 99 HG2 -0.07 -0.07 0.02 -0.04 1.67 1.51 2jpfA16 ARG 99 HG3 -0.23 0.02 0.01 -0.04 1.67 1.43 2jpfA16 ARG 99 HD2 -0.11 0.02 0.02 -0.04 3.22 3.11 2jpfA16 ARG 99 HD3 -0.07 0.03 0.00 -0.04 3.22 3.13 2jpfA16 PHE 100 H 0.15 0.30 0.15 -0.55 8.34 8.38 2jpfA16 PHE 100 HA 0.06 -0.10 0.40 -0.75 4.62 4.23 2jpfA16 PHE 100 HB2 0.03 -0.19 0.14 -0.04 3.15 3.10 2jpfA16 PHE 100 HB3 0.05 0.16 0.01 -0.04 3.06 3.23 2jpfA16 PHE 100 HD2 0.03 -0.06 -0.52 -0.04 7.28 6.69 2jpfA16 PHE 100 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2jpfA16 PHE 100 HZ 0.01 -0.10 -0.01 -0.04 7.32 7.18 2jpfA16 ALA 101 H -0.11 0.01 -0.45 -0.55 8.40 7.30 2jpfA16 ALA 101 HA -0.21 0.13 0.29 -0.75 4.34 3.80 2jpfA16 ALA 101 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 2jpfA16 GLY 102 H 0.04 -0.02 -0.17 -0.55 8.43 7.73 2jpfA16 GLY 102 HA2 0.07 0.22 0.56 -0.51 4.01 4.35 2jpfA16 GLY 102 HA3 0.04 0.04 0.30 -0.51 4.01 3.87 2jpfA16 LEU 103 H 0.10 0.12 -0.12 -0.55 8.37 7.93 2jpfA16 LEU 103 HA 0.06 0.16 0.55 -0.75 4.35 4.36 2jpfA16 LEU 103 HB2 0.10 0.01 0.07 -0.04 1.64 1.78 2jpfA16 LEU 103 HB3 0.10 -0.06 0.04 -0.04 1.64 1.68 2jpfA16 LEU 103 HG 0.16 -0.01 0.02 -0.04 1.64 1.76 2jpfA16 LEU 103 HD13 0.13 0.03 -0.26 -0.04 0.93 0.78 2jpfA16 LEU 103 HD23 0.18 -0.01 0.06 -0.04 0.89 1.08 2jpfA16 ASP 104 H 0.09 0.04 -0.30 -0.55 8.40 7.69 2jpfA16 ASP 104 HA 0.04 0.10 0.57 -0.75 4.63 4.58 2jpfA16 ASP 104 HB2 0.07 0.10 -0.02 -0.04 2.71 2.83 2jpfA16 ASP 104 HB3 0.03 -0.09 0.11 -0.04 2.70 2.70 2jpfA16 THR 105 H 0.02 0.12 0.10 -0.55 8.28 7.97 2jpfA16 THR 105 HA 0.01 -0.00 0.29 -0.75 4.39 3.94 2jpfA16 THR 105 HB 0.02 -0.04 -0.07 -0.04 4.32 4.19 2jpfA16 THR 105 HG23 0.03 0.10 -0.11 -0.04 1.22 1.20 2jpfA16 ILE 106 H 0.02 -0.03 -0.76 -0.55 8.25 6.93 2jpfA16 ILE 106 HA 0.02 0.17 0.06 -0.75 4.18 3.67 2jpfA16 ILE 106 HB -0.00 -0.08 -0.02 -0.04 1.89 1.74 2jpfA16 ILE 106 HG12 0.02 0.08 -0.02 -0.04 1.49 1.53 2jpfA16 ILE 106 HG13 0.01 -0.12 0.03 -0.04 1.21 1.08 2jpfA16 ILE 106 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.87 2jpfA16 ILE 106 HD13 0.03 0.00 0.02 -0.04 0.88 0.89