============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 4 1.040 -97.063 -8.879 -34.146 -99.200 -91.000 TRP6 4 1.020 -94.750 -9.022 -34.575 -99.200 -91.000 TYR 5 0.840 -103.182 -10.572 -31.291 -99.200 -91.000 PHE 9 1.000 -97.658 -5.898 -26.834 -99.200 -91.000 TYR 27 0.840 -94.738 -1.539 -21.492 -99.200 -91.000 TRP 32 1.040 -90.812 0.058 -23.714 -99.200 -91.000 TRP6 32 1.020 -91.602 0.474 -25.897 -99.200 -91.000 HIS 33 0.900 -88.223 -8.528 -22.344 -99.200 -91.000 TRP 40 1.040 -93.162 -14.697 -29.765 -99.200 -91.000 TRP6 40 1.020 -91.959 -12.663 -29.751 -99.200 -91.000 TRP 47 1.040 -91.629 -8.590 -50.394 -99.200 -91.000 TRP6 47 1.020 -93.109 -6.819 -49.904 -99.200 -91.000 PHE 71 1.000 -81.873 -2.061 -40.276 -99.200 -91.000 TYR 75 0.840 -80.055 -8.972 -32.239 -99.200 -91.000 TYR 84 0.840 -87.125 -19.627 -27.994 -99.200 -91.000 PHE 90 1.000 -94.879 -9.625 -29.364 -99.200 -91.000 HIS 95 0.900 -81.001 -18.463 -22.128 -99.200 -91.000 HIS 102 0.900 -78.311 -16.838 -38.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA19 ARG 25 H 0.01 -0.07 -0.03 -0.55 8.46 7.82 2jopA19 ARG 25 HA -0.06 -0.08 0.20 -0.75 4.34 3.64 2jopA19 ARG 25 HB2 0.03 -0.00 0.05 -0.04 1.90 1.93 2jopA19 ARG 25 HB3 0.05 0.05 0.12 -0.04 1.80 1.97 2jopA19 ARG 25 HG2 -0.05 -0.01 -0.22 -0.04 1.67 1.35 2jopA19 ARG 25 HG3 -0.02 -0.01 -0.05 -0.04 1.67 1.55 2jopA19 ARG 25 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 2jopA19 ARG 25 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2jopA19 LEU 26 H -0.30 0.11 0.07 -0.55 8.37 7.70 2jopA19 LEU 26 HA -1.11 0.05 0.36 -0.75 4.35 2.89 2jopA19 LEU 26 HB2 -0.18 0.08 -0.22 -0.04 1.64 1.29 2jopA19 LEU 26 HB3 -0.19 0.06 0.08 -0.04 1.64 1.54 2jopA19 LEU 26 HG -0.10 -0.05 -0.13 -0.04 1.64 1.32 2jopA19 LEU 26 HD13 -0.00 0.03 -0.08 -0.04 0.93 0.84 2jopA19 LEU 26 HD23 0.04 -0.02 0.08 -0.04 0.89 0.95 2jopA19 SER 27 H -1.20 0.09 0.00 -0.55 8.46 6.81 2jopA19 SER 27 HA -1.42 0.16 0.57 -0.75 4.49 3.05 2jopA19 SER 27 HB2 -0.71 0.51 -0.26 -0.04 3.95 3.45 2jopA19 SER 27 HB3 -2.06 -0.06 -0.09 -0.04 3.93 1.67 2jopA19 TRP 28 H -0.89 0.19 0.05 -0.55 7.97 6.78 2jopA19 TRP 28 HA -0.13 0.24 0.42 -0.75 4.62 4.38 2jopA19 TRP 28 HB2 -0.06 -0.01 -0.02 -0.04 3.23 3.10 2jopA19 TRP 28 HB3 -0.12 0.05 -0.01 -0.04 3.23 3.11 2jopA19 TRP 28 HD1 -0.09 0.01 -0.22 -0.04 7.22 6.89 2jopA19 TRP 28 HE1 -0.04 0.05 -0.11 -0.04 10.20 10.05 2jopA19 TRP 28 HE3 0.05 0.00 -0.05 -0.04 7.59 7.55 2jopA19 TRP 28 HZ2 -0.14 0.03 -0.06 -0.04 7.44 7.23 2jopA19 TRP 28 HZ3 0.07 0.02 -0.05 -0.04 7.13 7.13 2jopA19 TRP 28 HH2 -0.05 0.11 -0.04 -0.04 7.19 7.17 2jopA19 TYR 29 H -0.39 -0.06 -0.72 -0.55 8.29 6.58 2jopA19 TYR 29 HA 0.07 0.26 0.85 -0.75 4.56 4.98 2jopA19 TYR 29 HB2 0.03 0.04 0.09 -0.04 3.06 3.18 2jopA19 TYR 29 HB3 0.11 -0.00 0.01 -0.04 2.98 3.05 2jopA19 TYR 29 HD2 0.04 0.01 -0.29 -0.04 7.15 6.86 2jopA19 TYR 29 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.77 2jopA19 ASP 30 H -0.24 0.26 -0.17 -0.55 8.40 7.71 2jopA19 ASP 30 HA 0.11 0.21 0.75 -0.75 4.63 4.94 2jopA19 ASP 30 HB2 -0.21 0.19 0.26 -0.04 2.71 2.90 2jopA19 ASP 30 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.65 2jopA19 PRO 31 HA 0.06 0.12 0.31 -0.51 4.44 4.42 2jopA19 PRO 31 HB2 0.04 0.06 0.02 -0.04 2.28 2.35 2jopA19 PRO 31 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 2jopA19 PRO 31 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 2jopA19 PRO 31 HG3 0.04 0.07 0.08 -0.04 2.03 2.18 2jopA19 PRO 31 HD2 0.06 0.01 0.25 -0.04 3.68 3.96 2jopA19 PRO 31 HD3 0.08 0.33 0.28 -0.04 3.65 4.30 2jopA19 ASP 32 H 0.06 -0.01 -0.47 -0.55 8.40 7.43 2jopA19 ASP 32 HA 0.05 0.22 0.65 -0.75 4.63 4.80 2jopA19 ASP 32 HB2 0.06 -0.07 -0.01 -0.04 2.71 2.65 2jopA19 ASP 32 HB3 0.06 0.02 0.09 -0.04 2.70 2.82 2jopA19 PHE 33 H 0.13 0.33 -0.41 -0.55 8.34 7.85 2jopA19 PHE 33 HA -0.11 0.08 0.58 -0.75 4.62 4.41 2jopA19 PHE 33 HB2 -0.19 -0.14 0.13 -0.04 3.15 2.91 2jopA19 PHE 33 HB3 -0.19 0.03 -0.02 -0.04 3.06 2.84 2jopA19 PHE 33 HD2 -0.39 -0.03 -0.26 -0.04 7.28 6.56 2jopA19 PHE 33 HE2 -0.89 -0.08 -0.09 -0.04 7.38 6.28 2jopA19 PHE 33 HZ -0.27 0.02 -0.10 -0.04 7.32 6.92 2jopA19 GLN 34 H -0.59 0.19 0.16 -0.55 8.47 7.68 2jopA19 GLN 34 HA -0.07 0.19 0.73 -0.75 4.36 4.46 2jopA19 GLN 34 HB2 -0.43 -0.06 0.18 -0.04 2.15 1.80 2jopA19 GLN 34 HB3 0.04 0.03 -0.02 -0.04 2.02 2.03 2jopA19 GLN 34 HG2 0.01 0.06 -0.10 -0.04 2.40 2.33 2jopA19 GLN 34 HG3 -0.06 0.09 -0.10 -0.04 2.39 2.28 2jopA19 GLN 34 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.83 2jopA19 GLN 34 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.71 2jopA19 ALA 35 H 0.01 0.33 0.21 -0.55 8.40 8.41 2jopA19 ALA 35 HA 0.04 0.18 0.91 -0.75 4.34 4.71 2jopA19 ALA 35 HB3 0.07 -0.02 -0.10 -0.04 1.41 1.32 2jopA19 ARG 36 H 0.27 0.59 0.27 -0.55 8.46 9.04 2jopA19 ARG 36 HA 0.10 0.07 0.38 -0.75 4.34 4.14 2jopA19 ARG 36 HB2 0.06 -0.01 0.18 -0.04 1.90 2.09 2jopA19 ARG 36 HB3 0.14 0.15 -0.07 -0.04 1.80 1.98 2jopA19 ARG 36 HG2 0.40 -0.07 -0.27 -0.04 1.67 1.68 2jopA19 ARG 36 HG3 0.09 0.01 -0.37 -0.04 1.67 1.36 2jopA19 ARG 36 HD2 -0.31 -0.06 -0.13 -0.04 3.22 2.69 2jopA19 ARG 36 HD3 -0.07 0.08 -0.05 -0.04 3.22 3.14 2jopA19 LEU 37 H 0.03 0.25 0.15 -0.55 8.37 8.26 2jopA19 LEU 37 HA 0.04 0.23 0.79 -0.75 4.35 4.66 2jopA19 LEU 37 HB2 -0.04 0.06 -0.12 -0.04 1.64 1.50 2jopA19 LEU 37 HB3 -0.07 -0.07 -0.28 -0.04 1.64 1.18 2jopA19 LEU 37 HG -0.01 -0.05 -0.18 -0.04 1.64 1.36 2jopA19 LEU 37 HD13 -0.13 -0.09 -0.43 -0.04 0.93 0.24 2jopA19 LEU 37 HD23 -0.02 0.08 -0.37 -0.04 0.89 0.53 2jopA19 THR 38 H 0.02 0.78 0.28 -0.55 8.28 8.82 2jopA19 THR 38 HA -0.02 0.22 0.72 -0.75 4.39 4.54 2jopA19 THR 38 HB -0.03 -0.15 0.15 -0.04 4.32 4.25 2jopA19 THR 38 HG23 -0.07 0.01 -0.27 -0.04 1.22 0.85 2jopA19 ARG 39 H -0.02 0.20 0.16 -0.55 8.46 8.25 2jopA19 ARG 39 HA -0.00 0.04 0.33 -0.75 4.34 3.96 2jopA19 ARG 39 HB2 -0.01 0.11 0.15 -0.04 1.90 2.10 2jopA19 ARG 39 HB3 -0.02 -0.01 0.19 -0.04 1.80 1.92 2jopA19 ARG 39 HG2 0.02 -0.03 -0.44 -0.04 1.67 1.18 2jopA19 ARG 39 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 2jopA19 ARG 39 HD2 0.02 0.00 -0.02 -0.04 3.22 3.19 2jopA19 ARG 39 HD3 -0.00 0.03 0.08 -0.04 3.22 3.28 2jopA19 SER 40 H 0.00 0.15 -0.34 -0.55 8.46 7.73 2jopA19 SER 40 HA 0.04 0.12 0.63 -0.75 4.49 4.54 2jopA19 SER 40 HB2 0.11 0.02 -0.07 -0.04 3.95 3.97 2jopA19 SER 40 HB3 0.02 0.12 -0.06 -0.04 3.93 3.97 2jopA19 ASN 41 H 0.04 0.16 0.16 -0.55 8.53 8.35 2jopA19 ASN 41 HA -0.00 0.20 0.75 -0.75 4.76 4.96 2jopA19 ASN 41 HB2 0.02 0.00 0.09 -0.04 2.88 2.95 2jopA19 ASN 41 HB3 0.00 0.03 0.12 -0.04 2.79 2.90 2jopA19 ASN 41 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2jopA19 ASN 41 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2jopA19 SER 42 H 0.03 0.09 -0.03 -0.55 8.46 8.00 2jopA19 SER 42 HA -0.00 0.18 0.94 -0.75 4.49 4.85 2jopA19 SER 42 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 2jopA19 SER 42 HB3 0.01 0.32 0.28 -0.04 3.93 4.50 2jopA19 LYS 43 H -0.02 0.26 0.16 -0.55 8.42 8.27 2jopA19 LYS 43 HA -0.03 0.20 0.54 -0.75 4.32 4.28 2jopA19 LYS 43 HB2 -0.02 0.01 0.17 -0.04 1.87 1.99 2jopA19 LYS 43 HB3 -0.02 0.03 0.11 -0.04 1.79 1.87 2jopA19 LYS 43 HG2 -0.02 -0.06 0.12 -0.04 1.46 1.46 2jopA19 LYS 43 HG3 -0.02 0.06 -0.14 -0.04 1.46 1.33 2jopA19 LYS 43 HD2 -0.01 0.05 0.06 -0.04 1.69 1.75 2jopA19 LYS 43 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 2jopA19 LYS 43 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2jopA19 LYS 43 HE3 -0.01 -0.08 0.03 -0.04 2.99 2.89 2jopA19 CYS 44 H -0.03 -0.06 -0.38 -0.55 8.50 7.48 2jopA19 CYS 44 HA -0.05 0.17 0.90 -0.75 4.58 4.84 2jopA19 CYS 44 HB2 -0.03 -0.02 0.01 -0.04 2.97 2.90 2jopA19 CYS 44 HB3 -0.03 0.18 0.18 -0.04 2.97 3.26 2jopA19 GLN 45 H -0.08 0.13 -0.32 -0.55 8.47 7.65 2jopA19 GLN 45 HA -0.35 0.08 0.60 -0.75 4.36 3.94 2jopA19 GLN 45 HB2 0.02 -0.10 0.07 -0.04 2.15 2.10 2jopA19 GLN 45 HB3 -0.26 0.01 0.04 -0.04 2.02 1.77 2jopA19 GLN 45 HG2 -0.07 0.39 -0.16 -0.04 2.40 2.52 2jopA19 GLN 45 HG3 -0.02 -0.18 -0.43 -0.04 2.39 1.73 2jopA19 GLN 45 HE21 0.00 0.40 -0.06 -0.04 6.97 7.28 2jopA19 GLN 45 HE22 0.05 -0.08 -0.03 -0.04 7.69 7.58 2jopA19 GLY 46 H -0.67 0.54 0.25 -0.55 8.43 8.00 2jopA19 GLY 46 HA2 -0.16 -0.01 0.44 -0.51 4.01 3.76 2jopA19 GLY 46 HA3 -0.12 0.12 0.22 -0.51 4.01 3.72 2jopA19 GLN 47 H -0.00 0.33 0.19 -0.55 8.47 8.45 2jopA19 GLN 47 HA 0.02 0.07 0.78 -0.75 4.36 4.48 2jopA19 GLN 47 HB2 -0.01 0.03 0.08 -0.04 2.15 2.20 2jopA19 GLN 47 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 2jopA19 GLN 47 HG2 -0.35 -0.11 0.05 -0.04 2.40 1.94 2jopA19 GLN 47 HG3 -0.09 0.11 0.04 -0.04 2.39 2.41 2jopA19 GLN 47 HE21 -0.09 -0.14 0.09 -0.04 6.97 6.79 2jopA19 GLN 47 HE22 0.01 0.21 0.08 -0.04 7.69 7.95 2jopA19 LEU 48 H 0.13 0.17 0.21 -0.55 8.37 8.33 2jopA19 LEU 48 HA 0.13 0.20 0.45 -0.75 4.35 4.38 2jopA19 LEU 48 HB2 0.18 0.04 0.03 -0.04 1.64 1.84 2jopA19 LEU 48 HB3 0.23 -0.08 0.17 -0.04 1.64 1.92 2jopA19 LEU 48 HG 0.28 -0.02 -0.33 -0.04 1.64 1.53 2jopA19 LEU 48 HD13 0.22 0.08 -0.11 -0.04 0.93 1.07 2jopA19 LEU 48 HD23 0.47 -0.02 -0.07 -0.04 0.89 1.22 2jopA19 GLU 49 H 0.19 0.84 0.42 -0.55 8.60 9.50 2jopA19 GLU 49 HA 0.27 0.22 0.81 -0.75 4.29 4.84 2jopA19 GLU 49 HB2 0.17 -0.05 -0.14 -0.04 2.09 2.03 2jopA19 GLU 49 HB3 0.27 0.00 -0.05 -0.04 1.99 2.18 2jopA19 GLU 49 HG2 0.66 -0.08 -0.42 -0.04 2.34 2.46 2jopA19 GLU 49 HG3 0.29 0.06 -0.46 -0.04 2.34 2.19 2jopA19 VAL 50 H 0.27 0.67 0.11 -0.55 8.24 8.73 2jopA19 VAL 50 HA -0.09 0.19 1.10 -0.75 4.13 4.57 2jopA19 VAL 50 HB 0.26 -0.01 0.04 -0.04 2.12 2.37 2jopA19 VAL 50 HG13 -0.46 0.00 -0.26 -0.04 0.97 0.21 2jopA19 VAL 50 HG23 0.30 -0.01 -0.20 -0.04 0.95 0.99 2jopA19 TYR 51 H -1.06 0.77 0.28 -0.55 8.29 7.73 2jopA19 TYR 51 HA -0.98 0.09 0.45 -0.75 4.56 3.36 2jopA19 TYR 51 HB2 -3.33 0.00 0.02 -0.04 3.06 -0.29 2jopA19 TYR 51 HB3 -1.28 -0.01 0.24 -0.04 2.98 1.90 2jopA19 TYR 51 HD2 -0.66 -0.04 -0.20 -0.04 7.15 6.21 2jopA19 TYR 51 HE2 -0.09 0.12 -0.13 -0.04 6.85 6.71 2jopA19 LEU 52 H -0.35 0.84 0.33 -0.55 8.37 8.64 2jopA19 LEU 52 HA -0.10 0.10 1.00 -0.75 4.35 4.60 2jopA19 LEU 52 HB2 0.26 0.33 0.13 -0.04 1.64 2.32 2jopA19 LEU 52 HB3 0.38 -0.08 -0.05 -0.04 1.64 1.85 2jopA19 LEU 52 HG 0.14 0.19 0.37 -0.04 1.64 2.30 2jopA19 LEU 52 HD13 0.23 0.00 -0.06 -0.04 0.93 1.06 2jopA19 LEU 52 HD23 0.40 -0.03 0.01 -0.04 0.89 1.23 2jopA19 LYS 53 H -0.16 0.19 0.08 -0.55 8.42 7.98 2jopA19 LYS 53 HA -0.14 0.02 0.36 -0.75 4.32 3.80 2jopA19 LYS 53 HB2 -0.05 0.00 0.10 -0.04 1.87 1.89 2jopA19 LYS 53 HB3 -0.03 0.00 0.03 -0.04 1.79 1.76 2jopA19 LYS 53 HG2 -0.00 0.07 -0.39 -0.04 1.46 1.09 2jopA19 LYS 53 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 2jopA19 LYS 53 HD2 0.01 0.06 0.05 -0.04 1.69 1.77 2jopA19 LYS 53 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 2jopA19 LYS 53 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 2jopA19 LYS 53 HE3 0.00 -0.00 0.02 -0.04 2.99 2.98 2jopA19 ASP 54 H -0.44 0.54 -0.72 -0.55 8.40 7.24 2jopA19 ASP 54 HA -0.09 0.04 0.35 -0.75 4.63 4.18 2jopA19 ASP 54 HB2 0.03 -0.03 0.08 -0.04 2.71 2.74 2jopA19 ASP 54 HB3 -0.04 0.22 -0.14 -0.04 2.70 2.71 2jopA19 GLY 55 H -0.21 0.49 0.27 -0.55 8.43 8.44 2jopA19 GLY 55 HA2 -0.10 0.14 0.71 -0.51 4.01 4.24 2jopA19 GLY 55 HA3 -0.49 0.05 0.35 -0.51 4.01 3.42 2jopA19 TRP 56 H 0.27 0.25 0.09 -0.55 7.97 8.04 2jopA19 TRP 56 HA 0.08 0.15 0.37 -0.75 4.62 4.46 2jopA19 TRP 56 HB2 0.02 0.01 0.13 -0.04 3.23 3.34 2jopA19 TRP 56 HB3 0.03 -0.01 -0.04 -0.04 3.23 3.17 2jopA19 TRP 56 HD1 0.03 0.05 -0.03 -0.04 7.22 7.23 2jopA19 TRP 56 HE1 -0.41 0.02 -0.06 -0.04 10.20 9.70 2jopA19 TRP 56 HE3 0.03 -0.05 -0.53 -0.04 7.59 7.00 2jopA19 TRP 56 HZ2 -0.19 0.01 -0.08 -0.04 7.44 7.15 2jopA19 TRP 56 HZ3 -0.02 0.08 -0.18 -0.04 7.13 6.97 2jopA19 TRP 56 HH2 -0.07 0.00 -0.24 -0.04 7.19 6.85 2jopA19 HIS 57 H 0.12 0.80 0.13 -0.55 8.41 8.92 2jopA19 HIS 57 HA 0.14 0.18 0.43 -0.75 4.63 4.61 2jopA19 HIS 57 HB2 0.10 0.10 0.18 -0.04 3.26 3.60 2jopA19 HIS 57 HB3 0.08 -0.08 -0.11 -0.04 3.20 3.05 2jopA19 HIS 57 HD2 0.06 0.29 -0.02 -0.04 6.97 7.25 2jopA19 HIS 57 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2jopA19 MET 58 H 0.25 0.36 0.26 -0.55 8.47 8.80 2jopA19 MET 58 HA 0.22 0.26 0.86 -0.75 4.52 5.11 2jopA19 MET 58 HB2 0.19 -0.20 0.24 -0.04 2.15 2.35 2jopA19 MET 58 HB3 0.17 0.05 0.01 -0.04 2.03 2.21 2jopA19 MET 58 HG2 0.14 0.02 -0.07 -0.04 2.63 2.69 2jopA19 MET 58 HG3 0.17 0.13 0.04 -0.04 2.56 2.86 2jopA19 MET 58 HE3 0.07 0.02 -0.03 -0.04 2.10 2.12 2jopA19 VAL 59 H 0.23 0.68 0.43 -0.55 8.24 9.03 2jopA19 VAL 59 HA 0.07 0.24 0.73 -0.75 4.13 4.42 2jopA19 VAL 59 HB 0.23 -0.13 0.10 -0.04 2.12 2.27 2jopA19 VAL 59 HG13 0.31 0.05 -0.06 -0.04 0.97 1.24 2jopA19 VAL 59 HG23 0.30 -0.01 0.02 -0.04 0.95 1.21 2jopA19 CYS 60 H 0.01 0.17 0.23 -0.55 8.50 8.36 2jopA19 CYS 60 HA 0.38 0.27 0.74 -0.75 4.58 5.21 2jopA19 CYS 60 HB2 -0.16 -0.02 0.16 -0.04 2.97 2.91 2jopA19 CYS 60 HB3 -0.34 0.09 0.06 -0.04 2.97 2.74 2jopA19 SER 61 H 0.22 0.06 -0.73 -0.55 8.46 7.46 2jopA19 SER 61 HA 0.25 0.01 0.27 -0.75 4.49 4.26 2jopA19 SER 61 HB2 0.17 0.03 -0.38 -0.04 3.95 3.72 2jopA19 SER 61 HB3 0.14 0.06 -0.05 -0.04 3.93 4.04 2jopA19 GLN 62 H 0.09 0.74 0.27 -0.55 8.47 9.02 2jopA19 GLN 62 HA 0.11 0.38 0.51 -0.75 4.36 4.61 2jopA19 GLN 62 HB2 0.02 -0.02 0.11 -0.04 2.15 2.22 2jopA19 GLN 62 HB3 0.04 -0.06 0.18 -0.04 2.02 2.14 2jopA19 GLN 62 HG2 0.01 0.22 0.17 -0.04 2.40 2.76 2jopA19 GLN 62 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.28 2jopA19 GLN 62 HE21 -0.03 -0.00 0.06 -0.04 6.97 6.96 2jopA19 GLN 62 HE22 -0.14 0.01 0.07 -0.04 7.69 7.59 2jopA19 SER 63 H 0.17 0.14 -1.16 -0.55 8.46 7.07 2jopA19 SER 63 HA -0.24 0.18 0.53 -0.75 4.49 4.21 2jopA19 SER 63 HB2 0.09 0.06 -0.08 -0.04 3.95 3.98 2jopA19 SER 63 HB3 -0.74 0.06 0.18 -0.04 3.93 3.38 2jopA19 TRP 64 H -0.63 0.88 -0.11 -0.55 7.97 7.55 2jopA19 TRP 64 HA -0.14 -0.13 0.00 -0.75 4.62 3.60 2jopA19 TRP 64 HB2 -0.14 0.21 -0.18 -0.04 3.23 3.07 2jopA19 TRP 64 HB3 -0.10 -0.00 -0.36 -0.04 3.23 2.73 2jopA19 TRP 64 HD1 -0.17 0.07 -0.58 -0.04 7.22 6.49 2jopA19 TRP 64 HE1 -0.38 0.64 -0.01 -0.04 10.20 10.40 2jopA19 TRP 64 HE3 -0.29 0.07 -0.43 -0.04 7.59 6.90 2jopA19 TRP 64 HZ2 -1.05 0.00 -0.04 -0.04 7.44 6.31 2jopA19 TRP 64 HZ3 -0.32 -0.03 -0.07 -0.04 7.13 6.66 2jopA19 TRP 64 HH2 -0.59 0.04 -0.06 -0.04 7.19 6.54 2jopA19 GLY 65 H 0.23 0.32 0.16 -0.55 8.43 8.60 2jopA19 GLY 65 HA2 0.10 0.05 0.19 -0.51 4.01 3.84 2jopA19 GLY 65 HA3 0.12 0.09 0.45 -0.51 4.01 4.16 2jopA19 ARG 66 H 0.13 0.34 -0.00 -0.55 8.46 8.37 2jopA19 ARG 66 HA 0.08 0.14 0.76 -0.75 4.34 4.56 2jopA19 ARG 66 HB2 0.13 -0.05 0.05 -0.04 1.90 1.99 2jopA19 ARG 66 HB3 0.09 0.04 -0.07 -0.04 1.80 1.82 2jopA19 ARG 66 HG2 0.10 -0.03 -0.37 -0.04 1.67 1.33 2jopA19 ARG 66 HG3 0.09 -0.04 -0.05 -0.04 1.67 1.63 2jopA19 ARG 66 HD2 0.07 0.16 0.27 -0.04 3.22 3.68 2jopA19 ARG 66 HD3 0.06 -0.04 0.04 -0.04 3.22 3.24 2jopA19 SER 67 H 0.05 0.19 0.08 -0.55 8.46 8.24 2jopA19 SER 67 HA 0.05 0.16 0.92 -0.75 4.49 4.87 2jopA19 SER 67 HB2 0.01 0.04 0.02 -0.04 3.95 3.99 2jopA19 SER 67 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 2jopA19 SER 68 H 0.03 0.20 0.08 -0.55 8.46 8.23 2jopA19 SER 68 HA 0.04 0.16 0.87 -0.75 4.49 4.80 2jopA19 SER 68 HB2 0.02 -0.01 -0.07 -0.04 3.95 3.84 2jopA19 SER 68 HB3 0.03 0.12 -0.12 -0.04 3.93 3.93 2jopA19 LYS 69 H 0.05 0.17 0.01 -0.55 8.42 8.09 2jopA19 LYS 69 HA 0.02 0.19 0.94 -0.75 4.32 4.72 2jopA19 LYS 69 HB2 0.04 0.01 -0.04 -0.04 1.87 1.83 2jopA19 LYS 69 HB3 0.05 -0.03 0.15 -0.04 1.79 1.93 2jopA19 LYS 69 HG2 0.04 -0.00 -0.01 -0.04 1.46 1.45 2jopA19 LYS 69 HG3 0.05 0.02 -0.12 -0.04 1.46 1.37 2jopA19 LYS 69 HD2 0.04 0.01 0.01 -0.04 1.69 1.70 2jopA19 LYS 69 HD3 0.03 0.03 0.09 -0.04 1.68 1.79 2jopA19 LYS 69 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.85 2jopA19 LYS 69 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.95 2jopA19 GLN 70 H -0.01 0.30 0.09 -0.55 8.47 8.30 2jopA19 GLN 70 HA -0.10 0.07 0.41 -0.75 4.36 3.98 2jopA19 GLN 70 HB2 0.18 0.10 0.21 -0.04 2.15 2.59 2jopA19 GLN 70 HB3 0.18 0.01 0.03 -0.04 2.02 2.21 2jopA19 GLN 70 HG2 0.05 0.03 0.00 -0.04 2.40 2.44 2jopA19 GLN 70 HG3 0.06 -0.09 -0.29 -0.04 2.39 2.02 2jopA19 GLN 70 HE21 0.07 0.00 -0.02 -0.04 6.97 6.98 2jopA19 GLN 70 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.65 2jopA19 TRP 71 H 0.21 0.53 0.15 -0.55 7.97 8.30 2jopA19 TRP 71 HA -0.01 0.22 0.86 -0.75 4.62 4.94 2jopA19 TRP 71 HB2 0.00 -0.08 0.18 -0.04 3.23 3.29 2jopA19 TRP 71 HB3 -0.01 0.04 0.03 -0.04 3.23 3.25 2jopA19 TRP 71 HD1 0.01 -0.05 -0.12 -0.04 7.22 7.02 2jopA19 TRP 71 HE1 0.00 -0.01 -0.04 -0.04 10.20 10.11 2jopA19 TRP 71 HE3 -0.02 -0.05 -0.03 -0.04 7.59 7.46 2jopA19 TRP 71 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.38 2jopA19 TRP 71 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 2jopA19 TRP 71 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 2jopA19 GLU 72 H 0.28 0.14 0.12 -0.55 8.60 8.60 2jopA19 GLU 72 HA 0.10 0.03 0.42 -0.75 4.29 4.10 2jopA19 GLU 72 HB2 0.08 0.09 0.22 -0.04 2.09 2.44 2jopA19 GLU 72 HB3 0.07 0.05 0.09 -0.04 1.99 2.16 2jopA19 GLU 72 HG2 0.08 0.03 0.10 -0.04 2.34 2.51 2jopA19 GLU 72 HG3 0.10 0.03 -0.10 -0.04 2.34 2.32 2jopA19 ASP 73 H 0.08 0.42 0.12 -0.55 8.40 8.46 2jopA19 ASP 73 HA 0.09 0.09 0.34 -0.75 4.63 4.39 2jopA19 ASP 73 HB2 0.04 0.10 -0.15 -0.04 2.71 2.66 2jopA19 ASP 73 HB3 0.03 -0.02 0.13 -0.04 2.70 2.80 2jopA19 PRO 74 HA -0.09 0.12 0.49 -0.51 4.44 4.45 2jopA19 PRO 74 HB2 -0.18 0.08 0.29 -0.04 2.28 2.43 2jopA19 PRO 74 HB3 -0.13 0.02 0.17 -0.04 2.02 2.04 2jopA19 PRO 74 HG2 0.05 0.05 -0.10 -0.04 2.03 2.00 2jopA19 PRO 74 HG3 -0.02 0.06 0.08 -0.04 2.03 2.10 2jopA19 PRO 74 HD2 0.19 0.08 -0.07 -0.04 3.68 3.84 2jopA19 PRO 74 HD3 0.24 0.03 -0.32 -0.04 3.65 3.55 2jopA19 SER 75 H -0.08 0.13 -0.78 -0.55 8.46 7.18 2jopA19 SER 75 HA -0.11 0.21 0.51 -0.75 4.49 4.35 2jopA19 SER 75 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.92 2jopA19 SER 75 HB3 -0.08 0.02 0.09 -0.04 3.93 3.92 2jopA19 GLN 76 H -0.17 0.16 0.04 -0.55 8.47 7.95 2jopA19 GLN 76 HA -0.25 0.05 0.36 -0.75 4.36 3.76 2jopA19 GLN 76 HB2 -1.13 0.29 -0.11 -0.04 2.15 1.15 2jopA19 GLN 76 HB3 -2.11 -0.06 -0.01 -0.04 2.02 -0.20 2jopA19 GLN 76 HG2 -0.14 -0.00 -0.11 -0.04 2.40 2.10 2jopA19 GLN 76 HG3 -0.12 -0.01 -0.05 -0.04 2.39 2.17 2jopA19 GLN 76 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.80 2jopA19 GLN 76 HE22 -0.07 0.05 -0.08 -0.04 7.69 7.54 2jopA19 ALA 77 H -0.70 0.68 0.23 -0.55 8.40 8.06 2jopA19 ALA 77 HA -0.07 0.19 0.29 -0.75 4.34 3.99 2jopA19 ALA 77 HB3 -0.12 0.01 0.11 -0.04 1.41 1.38 2jopA19 SER 78 H -0.13 0.39 -0.88 -0.55 8.46 7.29 2jopA19 SER 78 HA -0.06 0.06 0.23 -0.75 4.49 3.97 2jopA19 SER 78 HB2 -0.06 -0.04 -0.02 -0.04 3.95 3.79 2jopA19 SER 78 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 2jopA19 LYS 79 H -0.01 0.21 -0.18 -0.55 8.42 7.89 2jopA19 LYS 79 HA 0.01 0.07 0.31 -0.75 4.32 3.97 2jopA19 LYS 79 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 2jopA19 LYS 79 HB3 0.05 0.06 0.00 -0.04 1.79 1.86 2jopA19 LYS 79 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 2jopA19 LYS 79 HG3 0.04 0.04 -0.10 -0.04 1.46 1.40 2jopA19 LYS 79 HD2 0.03 0.03 0.03 -0.04 1.69 1.73 2jopA19 LYS 79 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 2jopA19 LYS 79 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2jopA19 LYS 79 HE3 0.04 -0.00 -0.00 -0.04 2.99 2.98 2jopA19 VAL 80 H 0.03 0.16 -0.32 -0.55 8.24 7.56 2jopA19 VAL 80 HA 0.04 0.12 0.34 -0.75 4.13 3.88 2jopA19 VAL 80 HB 0.07 0.30 0.15 -0.04 2.12 2.61 2jopA19 VAL 80 HG13 0.09 0.00 0.02 -0.04 0.97 1.05 2jopA19 VAL 80 HG23 0.07 0.05 -0.02 -0.04 0.95 1.02 2jopA19 CYS 81 H 0.00 0.38 -0.09 -0.55 8.50 8.25 2jopA19 CYS 81 HA 0.01 0.11 0.44 -0.75 4.58 4.38 2jopA19 CYS 81 HB2 -0.02 0.15 -0.30 -0.04 2.97 2.76 2jopA19 CYS 81 HB3 -0.02 0.02 -0.14 -0.04 2.97 2.80 2jopA19 GLN 82 H 0.00 0.37 -0.38 -0.55 8.47 7.91 2jopA19 GLN 82 HA 0.00 -0.02 0.54 -0.75 4.36 4.13 2jopA19 GLN 82 HB2 0.00 0.14 0.13 -0.04 2.15 2.38 2jopA19 GLN 82 HB3 0.01 0.15 0.14 -0.04 2.02 2.29 2jopA19 GLN 82 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.25 2jopA19 GLN 82 HG3 0.00 -0.04 0.05 -0.04 2.39 2.37 2jopA19 GLN 82 HE21 0.01 0.03 -0.07 -0.04 6.97 6.90 2jopA19 GLN 82 HE22 0.01 -0.05 -0.02 -0.04 7.69 7.60 2jopA19 ARG 83 H 0.02 0.42 -0.19 -0.55 8.46 8.16 2jopA19 ARG 83 HA 0.01 0.04 0.50 -0.75 4.34 4.14 2jopA19 ARG 83 HB2 0.03 0.17 0.18 -0.04 1.90 2.24 2jopA19 ARG 83 HB3 0.03 -0.06 0.12 -0.04 1.80 1.84 2jopA19 ARG 83 HG2 0.02 -0.07 0.06 -0.04 1.67 1.64 2jopA19 ARG 83 HG3 0.02 0.30 0.17 -0.04 1.67 2.12 2jopA19 ARG 83 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 2jopA19 ARG 83 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 2jopA19 LEU 84 H 0.01 0.20 -0.53 -0.55 8.37 7.51 2jopA19 LEU 84 HA 0.01 0.11 0.71 -0.75 4.35 4.42 2jopA19 LEU 84 HB2 0.01 -0.01 0.19 -0.04 1.64 1.79 2jopA19 LEU 84 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.66 2jopA19 LEU 84 HG 0.02 -0.04 0.12 -0.04 1.64 1.69 2jopA19 LEU 84 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.94 2jopA19 LEU 84 HD23 0.04 0.04 -0.07 -0.04 0.89 0.87 2jopA19 ASN 85 H 0.00 0.30 -0.75 -0.55 8.53 7.54 2jopA19 ASN 85 HA 0.00 0.05 0.37 -0.75 4.76 4.42 2jopA19 ASN 85 HB2 -0.00 -0.08 0.19 -0.04 2.88 2.95 2jopA19 ASN 85 HB3 0.00 0.03 0.03 -0.04 2.79 2.80 2jopA19 ASN 85 HD21 -0.00 -0.06 0.16 -0.04 7.03 7.09 2jopA19 ASN 85 HD22 -0.00 -0.06 0.02 -0.04 7.74 7.65 2jopA19 CYS 86 H -0.00 0.70 -0.20 -0.55 8.50 8.44 2jopA19 CYS 86 HA -0.01 0.15 0.76 -0.75 4.58 4.73 2jopA19 CYS 86 HB2 -0.02 -0.04 -0.04 -0.04 2.97 2.84 2jopA19 CYS 86 HB3 -0.02 0.03 0.13 -0.04 2.97 3.06 2jopA19 GLY 87 H -0.00 0.07 -0.23 -0.55 8.43 7.72 2jopA19 GLY 87 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.68 2jopA19 GLY 87 HA3 -0.00 0.09 0.55 -0.51 4.01 4.14 2jopA19 ASP 88 H -0.01 0.14 0.09 -0.55 8.40 8.09 2jopA19 ASP 88 HA -0.01 0.08 0.44 -0.75 4.63 4.38 2jopA19 ASP 88 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 2jopA19 ASP 88 HB3 -0.00 0.10 0.12 -0.04 2.70 2.87 2jopA19 PRO 89 HA -0.07 0.02 0.30 -0.51 4.44 4.18 2jopA19 PRO 89 HB2 -0.18 0.32 -0.20 -0.04 2.28 2.18 2jopA19 PRO 89 HB3 -0.13 -0.19 -0.81 -0.04 2.02 0.85 2jopA19 PRO 89 HG2 -0.10 0.34 0.08 -0.04 2.03 2.31 2jopA19 PRO 89 HG3 -0.11 -0.21 -0.16 -0.04 2.03 1.50 2jopA19 PRO 89 HD2 -0.03 0.11 0.15 -0.04 3.68 3.87 2jopA19 PRO 89 HD3 -0.04 0.05 0.13 -0.04 3.65 3.75 2jopA19 LEU 90 H -0.08 0.11 0.03 -0.55 8.37 7.88 2jopA19 LEU 90 HA -0.11 0.16 -1.19 -0.75 4.35 2.46 2jopA19 LEU 90 HB2 -0.07 -0.02 -0.25 -0.04 1.64 1.26 2jopA19 LEU 90 HB3 -0.08 -0.01 -0.37 -0.04 1.64 1.14 2jopA19 LEU 90 HG -0.03 0.01 -0.03 -0.04 1.64 1.56 2jopA19 LEU 90 HD13 -0.12 -0.04 -0.04 -0.04 0.93 0.69 2jopA19 LEU 90 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 2jopA19 SER 91 H -0.15 0.61 0.11 -0.55 8.46 8.48 2jopA19 SER 91 HA -0.21 0.13 0.69 -0.75 4.49 4.35 2jopA19 SER 91 HB2 -0.36 0.26 0.19 -0.04 3.95 4.00 2jopA19 SER 91 HB3 -0.25 -0.11 0.05 -0.04 3.93 3.58 2jopA19 LEU 92 H -0.16 0.14 0.12 -0.55 8.37 7.93 2jopA19 LEU 92 HA -0.03 0.23 0.70 -0.75 4.35 4.50 2jopA19 LEU 92 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.57 2jopA19 LEU 92 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.54 2jopA19 LEU 92 HG -0.01 0.07 -0.10 -0.04 1.64 1.56 2jopA19 LEU 92 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.78 2jopA19 LEU 92 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 2jopA19 GLY 93 H 0.01 0.55 0.20 -0.55 8.43 8.65 2jopA19 GLY 93 HA2 0.02 0.05 0.47 -0.51 4.01 4.04 2jopA19 GLY 93 HA3 0.01 0.07 0.28 -0.51 4.01 3.85 2jopA19 PRO 94 HA 0.12 -0.01 0.45 -0.51 4.44 4.49 2jopA19 PRO 94 HB2 0.07 0.09 -0.06 -0.04 2.28 2.35 2jopA19 PRO 94 HB3 0.09 -0.08 -0.02 -0.04 2.02 1.97 2jopA19 PRO 94 HG2 0.05 0.05 0.12 -0.04 2.03 2.21 2jopA19 PRO 94 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 2jopA19 PRO 94 HD2 0.04 0.11 0.25 -0.04 3.68 4.03 2jopA19 PRO 94 HD3 0.04 0.12 0.20 -0.04 3.65 3.97 2jopA19 PHE 95 H 0.19 0.64 0.25 -0.55 8.34 8.88 2jopA19 PHE 95 HA 0.00 0.11 0.95 -0.75 4.62 4.93 2jopA19 PHE 95 HB2 0.00 0.07 -0.14 -0.04 3.15 3.05 2jopA19 PHE 95 HB3 -0.00 -0.05 0.08 -0.04 3.06 3.04 2jopA19 PHE 95 HD2 -0.02 0.02 -0.19 -0.04 7.28 7.05 2jopA19 PHE 95 HE2 -0.02 0.00 -0.11 -0.04 7.38 7.21 2jopA19 PHE 95 HZ -0.01 -0.00 -0.12 -0.04 7.32 7.15 2jopA19 LEU 96 H -0.27 0.12 0.07 -0.55 8.37 7.74 2jopA19 LEU 96 HA -0.14 0.03 0.29 -0.75 4.35 3.77 2jopA19 LEU 96 HB2 -0.01 0.21 -0.10 -0.04 1.64 1.70 2jopA19 LEU 96 HB3 -0.07 -0.15 0.16 -0.04 1.64 1.53 2jopA19 LEU 96 HG -0.67 -0.06 -0.20 -0.04 1.64 0.67 2jopA19 LEU 96 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2jopA19 LEU 96 HD23 -0.22 0.01 0.03 -0.04 0.89 0.67 2jopA19 LYS 97 H -0.04 0.14 0.03 -0.55 8.42 8.00 2jopA19 LYS 97 HA 0.05 0.09 0.43 -0.75 4.32 4.14 2jopA19 LYS 97 HB2 0.04 0.09 -0.08 -0.04 1.87 1.89 2jopA19 LYS 97 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 2jopA19 LYS 97 HG2 0.05 -0.05 -0.00 -0.04 1.46 1.41 2jopA19 LYS 97 HG3 0.08 0.05 -0.12 -0.04 1.46 1.43 2jopA19 LYS 97 HD2 0.25 -0.02 0.07 -0.04 1.69 1.94 2jopA19 LYS 97 HD3 0.14 -0.04 -0.00 -0.04 1.68 1.74 2jopA19 LYS 97 HE2 0.12 0.27 0.08 -0.04 2.99 3.43 2jopA19 LYS 97 HE3 0.07 -0.11 -0.01 -0.04 2.99 2.90 2jopA19 THR 98 H -0.19 0.13 -0.01 -0.55 8.28 7.66 2jopA19 THR 98 HA 0.01 0.23 0.92 -0.75 4.39 4.79 2jopA19 THR 98 HB -0.04 0.06 0.16 -0.04 4.32 4.46 2jopA19 THR 98 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 2jopA19 TYR 99 H -0.22 0.05 0.13 -0.55 8.29 7.70 2jopA19 TYR 99 HA 0.05 -0.03 0.35 -0.75 4.56 4.17 2jopA19 TYR 99 HB2 0.04 0.28 0.12 -0.04 3.06 3.46 2jopA19 TYR 99 HB3 0.04 -0.10 0.05 -0.04 2.98 2.93 2jopA19 TYR 99 HD2 0.05 0.05 -0.17 -0.04 7.15 7.04 2jopA19 TYR 99 HE2 0.07 0.11 -0.04 -0.04 6.85 6.95 2jopA19 THR 100 H 0.20 0.06 0.04 -0.55 8.28 8.03 2jopA19 THR 100 HA 0.09 0.28 0.52 -0.75 4.39 4.52 2jopA19 THR 100 HB 0.08 -0.17 0.18 -0.04 4.32 4.36 2jopA19 THR 100 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 2jopA19 PRO 101 HA 0.05 0.08 0.42 -0.51 4.44 4.47 2jopA19 PRO 101 HB2 0.01 0.02 0.13 -0.04 2.28 2.41 2jopA19 PRO 101 HB3 0.01 0.03 -0.05 -0.04 2.02 1.97 2jopA19 PRO 101 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 2jopA19 PRO 101 HG3 0.02 0.10 0.02 -0.04 2.03 2.14 2jopA19 PRO 101 HD2 0.06 0.17 0.09 -0.04 3.68 3.96 2jopA19 PRO 101 HD3 0.07 0.18 -0.02 -0.04 3.65 3.84 2jopA19 GLN 102 H 0.07 0.31 0.41 -0.55 8.47 8.72 2jopA19 GLN 102 HA 0.06 0.02 0.48 -0.75 4.36 4.17 2jopA19 GLN 102 HB2 0.04 0.23 -0.39 -0.04 2.15 1.99 2jopA19 GLN 102 HB3 0.05 -0.07 -0.09 -0.04 2.02 1.88 2jopA19 GLN 102 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.35 2jopA19 GLN 102 HG3 0.05 -0.02 -0.03 -0.04 2.39 2.35 2jopA19 GLN 102 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 2jopA19 GLN 102 HE22 0.02 -0.03 0.05 -0.04 7.69 7.69 2jopA19 SER 103 H 0.08 0.37 0.31 -0.55 8.46 8.68 2jopA19 SER 103 HA 0.13 0.20 0.94 -0.75 4.49 5.01 2jopA19 SER 103 HB2 0.07 0.01 0.05 -0.04 3.95 4.04 2jopA19 SER 103 HB3 0.09 -0.01 0.14 -0.04 3.93 4.11 2jopA19 SER 104 H 0.12 0.38 0.36 -0.55 8.46 8.77 2jopA19 SER 104 HA 0.17 0.18 1.02 -0.75 4.49 5.11 2jopA19 SER 104 HB2 0.27 0.21 0.09 -0.04 3.95 4.48 2jopA19 SER 104 HB3 0.20 -0.04 0.15 -0.04 3.93 4.19 2jopA19 ILE 105 H 0.06 0.84 0.35 -0.55 8.25 8.95 2jopA19 ILE 105 HA -0.05 0.03 0.87 -0.75 4.18 4.27 2jopA19 ILE 105 HB -0.26 0.02 -0.07 -0.04 1.89 1.54 2jopA19 ILE 105 HG12 -0.71 0.02 -0.20 -0.04 1.49 0.56 2jopA19 ILE 105 HG13 -0.00 0.04 -0.18 -0.04 1.21 1.02 2jopA19 ILE 105 HG23 -0.10 -0.01 -0.36 -0.04 0.93 0.42 2jopA19 ILE 105 HD13 -0.18 -0.02 -0.30 -0.04 0.88 0.34 2jopA19 ILE 106 H -0.18 0.66 0.10 -0.55 8.25 8.28 2jopA19 ILE 106 HA -0.34 0.00 0.90 -0.75 4.18 3.99 2jopA19 ILE 106 HB -0.20 0.05 0.09 -0.04 1.89 1.79 2jopA19 ILE 106 HG12 -0.21 0.02 -0.03 -0.04 1.49 1.23 2jopA19 ILE 106 HG13 -0.14 -0.14 -0.19 -0.04 1.21 0.71 2jopA19 ILE 106 HG23 -0.57 0.03 -0.05 -0.04 0.93 0.30 2jopA19 ILE 106 HD13 -0.08 -0.01 0.04 -0.04 0.88 0.79 2jopA19 CYS 107 H -0.80 0.06 0.07 -0.55 8.50 7.28 2jopA19 CYS 107 HA -0.71 -0.03 0.82 -0.75 4.58 3.91 2jopA19 CYS 107 HB2 -3.53 -0.06 0.01 -0.04 2.97 -0.65 2jopA19 CYS 107 HB3 -1.55 0.29 0.22 -0.04 2.97 1.89 2jopA19 TYR 108 H -0.69 0.43 0.33 -0.55 8.29 7.81 2jopA19 TYR 108 HA -0.32 0.16 0.85 -0.75 4.56 4.49 2jopA19 TYR 108 HB2 -0.24 -0.01 -0.06 -0.04 3.06 2.71 2jopA19 TYR 108 HB3 -0.15 -0.04 0.15 -0.04 2.98 2.90 2jopA19 TYR 108 HD2 -0.18 0.02 -0.10 -0.04 7.15 6.85 2jopA19 TYR 108 HE2 -0.12 -0.01 -0.07 -0.04 6.85 6.61 2jopA19 GLY 109 H 0.12 0.24 0.21 -0.55 8.43 8.46 2jopA19 GLY 109 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 2jopA19 GLY 109 HA3 0.10 0.17 0.93 -0.51 4.01 4.70 2jopA19 GLN 110 H 0.15 0.16 0.15 -0.55 8.47 8.38 2jopA19 GLN 110 HA 0.13 0.17 0.82 -0.75 4.36 4.73 2jopA19 GLN 110 HB2 0.08 -0.02 0.04 -0.04 2.15 2.21 2jopA19 GLN 110 HB3 0.07 0.10 -0.06 -0.04 2.02 2.09 2jopA19 GLN 110 HG2 0.07 -0.07 -0.11 -0.04 2.40 2.25 2jopA19 GLN 110 HG3 0.05 0.02 -0.03 -0.04 2.39 2.39 2jopA19 GLN 110 HE21 0.05 0.02 -0.03 -0.04 6.97 6.98 2jopA19 GLN 110 HE22 0.05 -0.03 -0.08 -0.04 7.69 7.59 2jopA19 LEU 111 H 0.09 0.18 0.03 -0.55 8.37 8.12 2jopA19 LEU 111 HA -0.51 -0.00 0.37 -0.75 4.35 3.45 2jopA19 LEU 111 HB2 0.07 0.04 0.03 -0.04 1.64 1.73 2jopA19 LEU 111 HB3 0.08 0.03 0.05 -0.04 1.64 1.76 2jopA19 LEU 111 HG 0.21 -0.05 -0.16 -0.04 1.64 1.59 2jopA19 LEU 111 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.73 2jopA19 LEU 111 HD23 0.22 0.02 -0.07 -0.04 0.89 1.02 2jopA19 GLY 112 H -0.72 0.10 0.14 -0.55 8.43 7.40 2jopA19 GLY 112 HA2 -0.21 -0.17 0.34 -0.51 4.01 3.46 2jopA19 GLY 112 HA3 0.13 0.25 0.88 -0.51 4.01 4.76 2jopA19 SER 113 H -0.25 0.24 0.04 -0.55 8.46 7.94 2jopA19 SER 113 HA 0.00 0.36 0.81 -0.75 4.49 4.91 2jopA19 SER 113 HB2 0.15 0.06 0.26 -0.04 3.95 4.38 2jopA19 SER 113 HB3 0.08 -0.07 0.16 -0.04 3.93 4.06 2jopA19 PHE 114 H 0.18 0.77 0.14 -0.55 8.34 8.89 2jopA19 PHE 114 HA 0.54 0.09 0.64 -0.75 4.62 5.13 2jopA19 PHE 114 HB2 -0.10 0.18 0.15 -0.04 3.15 3.33 2jopA19 PHE 114 HB3 0.23 -0.04 0.14 -0.04 3.06 3.35 2jopA19 PHE 114 HD2 -0.22 0.07 -0.02 -0.04 7.28 7.07 2jopA19 PHE 114 HE2 -1.03 -0.06 -0.03 -0.04 7.38 6.22 2jopA19 PHE 114 HZ -2.56 0.03 -0.06 -0.04 7.32 4.69 2jopA19 SER 115 H 0.16 0.36 -0.69 -0.55 8.46 7.75 2jopA19 SER 115 HA 0.06 0.08 0.44 -0.75 4.49 4.32 2jopA19 SER 115 HB2 0.04 -0.01 -0.02 -0.04 3.95 3.92 2jopA19 SER 115 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 2jopA19 ASN 116 H 0.01 0.23 0.10 -0.55 8.53 8.32 2jopA19 ASN 116 HA -0.06 0.13 0.65 -0.75 4.76 4.74 2jopA19 ASN 116 HB2 -0.07 0.05 0.08 -0.04 2.88 2.90 2jopA19 ASN 116 HB3 -0.03 0.08 -0.18 -0.04 2.79 2.63 2jopA19 ASN 116 HD21 -0.09 0.10 -0.22 -0.04 7.03 6.78 2jopA19 ASN 116 HD22 -0.05 -0.03 -0.11 -0.04 7.74 7.51 2jopA19 CYS 117 H -0.17 0.20 0.12 -0.55 8.50 8.10 2jopA19 CYS 117 HA -0.39 0.00 0.92 -0.75 4.58 4.36 2jopA19 CYS 117 HB2 -0.40 0.06 -0.11 -0.04 2.97 2.48 2jopA19 CYS 117 HB3 -0.49 -0.07 -0.22 -0.04 2.97 2.16 2jopA19 SER 118 H -0.26 0.47 0.12 -0.55 8.46 8.24 2jopA19 SER 118 HA -0.20 0.12 0.62 -0.75 4.49 4.28 2jopA19 SER 118 HB2 0.20 0.12 0.04 -0.04 3.95 4.28 2jopA19 SER 118 HB3 -0.30 -0.05 0.15 -0.04 3.93 3.69 2jopA19 HIS 119 H -0.45 0.15 0.14 -0.55 8.41 7.71 2jopA19 HIS 119 HA -0.04 0.09 0.46 -0.75 4.63 4.38 2jopA19 HIS 119 HB2 -0.02 0.01 0.01 -0.04 3.26 3.23 2jopA19 HIS 119 HB3 -0.02 0.09 0.11 -0.04 3.20 3.34 2jopA19 HIS 119 HD2 -0.02 0.05 0.04 -0.04 6.97 7.00 2jopA19 HIS 119 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.70 2jopA19 SER 120 H 0.05 0.24 0.20 -0.55 8.46 8.40 2jopA19 SER 120 HA -0.04 0.10 0.31 -0.75 4.49 4.11 2jopA19 SER 120 HB2 -0.09 0.07 0.06 -0.04 3.95 3.94 2jopA19 SER 120 HB3 -0.07 -0.11 -0.19 -0.04 3.93 3.52 2jopA19 ARG 121 H 0.08 0.25 -0.99 -0.55 8.46 7.25 2jopA19 ARG 121 HA -0.04 0.21 0.62 -0.75 4.34 4.38 2jopA19 ARG 121 HB2 -0.34 -0.00 -0.04 -0.04 1.90 1.47 2jopA19 ARG 121 HB3 -0.14 0.03 0.10 -0.04 1.80 1.75 2jopA19 ARG 121 HG2 -0.06 0.08 -0.06 -0.04 1.67 1.58 2jopA19 ARG 121 HG3 -0.07 -0.16 -0.18 -0.04 1.67 1.23 2jopA19 ARG 121 HD2 -0.08 0.05 -0.03 -0.04 3.22 3.11 2jopA19 ARG 121 HD3 -0.31 -0.03 -0.03 -0.04 3.22 2.80 2jopA19 ASN 122 H 0.06 0.14 -0.24 -0.55 8.53 7.95 2jopA19 ASN 122 HA 0.03 0.13 0.76 -0.75 4.76 4.92 2jopA19 ASN 122 HB2 0.12 -0.01 0.12 -0.04 2.88 3.06 2jopA19 ASN 122 HB3 0.10 0.03 -0.07 -0.04 2.79 2.81 2jopA19 ASN 122 HD21 0.06 0.03 -0.03 -0.04 7.03 7.04 2jopA19 ASN 122 HD22 0.10 -0.01 -0.04 -0.04 7.74 7.75 2jopA19 ASP 123 H 0.01 0.22 0.02 -0.55 8.40 8.10 2jopA19 ASP 123 HA 0.01 0.12 0.33 -0.75 4.63 4.34 2jopA19 ASP 123 HB2 0.02 0.02 0.00 -0.04 2.71 2.71 2jopA19 ASP 123 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 2jopA19 MET 124 H 0.02 0.33 0.25 -0.55 8.47 8.52 2jopA19 MET 124 HA 0.09 0.17 0.64 -0.75 4.52 4.66 2jopA19 MET 124 HB2 0.03 -0.01 -0.04 -0.04 2.15 2.09 2jopA19 MET 124 HB3 0.06 0.03 -0.13 -0.04 2.03 1.95 2jopA19 MET 124 HG2 0.03 0.21 -0.08 -0.04 2.63 2.75 2jopA19 MET 124 HG3 -0.02 -0.09 0.02 -0.04 2.56 2.42 2jopA19 MET 124 HE3 0.12 -0.01 -0.12 -0.04 2.10 2.06 2jopA19 CYS 125 H -0.03 0.15 0.12 -0.55 8.50 8.19 2jopA19 CYS 125 HA -0.07 0.07 0.89 -0.75 4.58 4.72 2jopA19 CYS 125 HB2 -0.07 0.04 0.07 -0.04 2.97 2.96 2jopA19 CYS 125 HB3 -0.04 0.03 0.07 -0.04 2.97 2.98 2jopA19 HIS 126 H -0.11 0.20 0.14 -0.55 8.41 8.09 2jopA19 HIS 126 HA 0.02 0.10 0.35 -0.75 4.63 4.34 2jopA19 HIS 126 HB2 0.05 -0.19 0.14 -0.04 3.26 3.23 2jopA19 HIS 126 HB3 0.04 0.06 -0.00 -0.04 3.20 3.26 2jopA19 HIS 126 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 2jopA19 HIS 126 HE1 0.02 0.03 -0.02 -0.04 7.75 7.74 2jopA19 SER 127 H 0.19 -0.01 0.00 -0.55 8.46 8.09 2jopA19 SER 127 HA 0.52 0.13 0.22 -0.75 4.49 4.60 2jopA19 SER 127 HB2 0.19 0.13 0.08 -0.04 3.95 4.30 2jopA19 SER 127 HB3 0.25 0.15 0.06 -0.04 3.93 4.35 2jopA19 LEU 128 H 0.14 0.03 0.07 -0.55 8.37 8.07 2jopA19 LEU 128 HA 0.11 -0.04 0.42 -0.75 4.35 4.09 2jopA19 LEU 128 HB2 0.06 -0.04 0.27 -0.04 1.64 1.90 2jopA19 LEU 128 HB3 0.10 0.04 0.06 -0.04 1.64 1.79 2jopA19 LEU 128 HG 0.02 -0.02 0.10 -0.04 1.64 1.70 2jopA19 LEU 128 HD13 0.05 0.03 -0.10 -0.04 0.93 0.86 2jopA19 LEU 128 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 2jopA19 GLY 129 H 0.12 0.35 0.05 -0.55 8.43 8.40 2jopA19 GLY 129 HA2 0.13 0.13 0.93 -0.51 4.01 4.68 2jopA19 GLY 129 HA3 0.16 0.04 0.39 -0.51 4.01 4.08 2jopA19 LEU 130 H -0.09 0.40 0.24 -0.55 8.37 8.37 2jopA19 LEU 130 HA -0.06 0.41 0.73 -0.75 4.35 4.68 2jopA19 LEU 130 HB2 0.04 -0.08 -0.04 -0.04 1.64 1.52 2jopA19 LEU 130 HB3 -0.02 -0.06 -0.15 -0.04 1.64 1.37 2jopA19 LEU 130 HG 0.07 0.13 -0.34 -0.04 1.64 1.46 2jopA19 LEU 130 HD13 0.23 -0.04 -0.10 -0.04 0.93 0.98 2jopA19 LEU 130 HD23 -0.05 0.03 -0.34 -0.04 0.89 0.49 2jopA19 THR 131 H -0.13 0.50 0.02 -0.55 8.28 8.12 2jopA19 THR 131 HA -0.23 0.08 0.93 -0.75 4.39 4.42 2jopA19 THR 131 HB -0.35 -0.05 -0.18 -0.04 4.32 3.71 2jopA19 THR 131 HG23 -0.09 0.02 -0.02 -0.04 1.22 1.09 2jopA19 CYS 132 H -0.11 0.16 -0.02 -0.55 8.50 7.99 2jopA19 CYS 132 HA -0.08 -0.24 0.07 -0.75 4.58 3.59 2jopA19 CYS 132 HB2 -0.05 0.03 0.25 -0.04 2.97 3.16 2jopA19 CYS 132 HB3 -0.04 0.15 -0.08 -0.04 2.97 2.96 2jopA19 LEU 133 H -0.08 0.16 -1.26 -0.55 8.37 6.65 2jopA19 LEU 133 HA -0.07 -0.01 0.21 -0.75 4.35 3.73 2jopA19 LEU 133 HB2 -0.02 0.04 -0.14 -0.04 1.64 1.47 2jopA19 LEU 133 HB3 -0.03 0.14 0.39 -0.04 1.64 2.10 2jopA19 LEU 133 HG 0.01 -0.10 0.07 -0.04 1.64 1.58 2jopA19 LEU 133 HD13 0.01 -0.06 0.07 -0.04 0.93 0.91 2jopA19 LEU 133 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2jopA19 GLU 134 H -0.06 0.71 -0.06 -0.55 8.60 8.65 2jopA19 GLU 134 HA -0.12 0.14 0.44 -0.75 4.29 4.00 2jopA19 GLU 134 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 2jopA19 GLU 134 HB3 -0.05 0.06 -0.17 -0.04 1.99 1.80 2jopA19 GLU 134 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2jopA19 GLU 134 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34