============================================================================= 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 -97.018 -9.222 -34.104 -99.200 -91.000 TRP6 4 1.020 -95.284 -9.276 -35.703 -99.200 -91.000 TYR 5 0.840 -102.804 -9.558 -32.883 -99.200 -91.000 PHE 9 1.000 -97.224 -5.324 -27.145 -99.200 -91.000 TYR 27 0.840 -93.583 -1.020 -21.446 -99.200 -91.000 TRP 32 1.040 -89.849 0.477 -23.851 -99.200 -91.000 TRP6 32 1.020 -91.065 0.201 -25.854 -99.200 -91.000 HIS 33 0.900 -88.819 -8.342 -22.294 -99.200 -91.000 TRP 40 1.040 -93.383 -13.930 -29.481 -99.200 -91.000 TRP6 40 1.020 -92.154 -11.917 -29.423 -99.200 -91.000 TRP 47 1.040 -89.957 -7.772 -48.818 -99.200 -91.000 TRP6 47 1.020 -91.912 -6.556 -49.336 -99.200 -91.000 PHE 71 1.000 -80.182 -3.216 -39.431 -99.200 -91.000 TYR 75 0.840 -79.752 -9.999 -31.503 -99.200 -91.000 TYR 84 0.840 -87.313 -19.352 -29.104 -99.200 -91.000 PHE 90 1.000 -95.277 -9.559 -29.251 -99.200 -91.000 HIS 95 0.900 -82.171 -13.369 -20.065 -99.200 -91.000 HIS 102 0.900 -81.097 -17.196 -39.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA5 ARG 25 H -0.03 0.15 0.03 -0.55 8.46 8.05 2jopA5 ARG 25 HA -0.02 -0.01 0.18 -0.75 4.34 3.73 2jopA5 ARG 25 HB2 -0.00 0.02 -0.03 -0.04 1.90 1.85 2jopA5 ARG 25 HB3 -0.01 0.01 0.03 -0.04 1.80 1.80 2jopA5 ARG 25 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2jopA5 ARG 25 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 2jopA5 ARG 25 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2jopA5 ARG 25 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2jopA5 LEU 26 H -0.10 0.19 -0.03 -0.55 8.37 7.87 2jopA5 LEU 26 HA -0.19 0.22 0.90 -0.75 4.35 4.53 2jopA5 LEU 26 HB2 0.01 -0.11 -0.01 -0.04 1.64 1.49 2jopA5 LEU 26 HB3 0.07 0.06 -0.02 -0.04 1.64 1.70 2jopA5 LEU 26 HG 0.03 -0.07 -0.39 -0.04 1.64 1.17 2jopA5 LEU 26 HD13 0.07 0.01 -0.05 -0.04 0.93 0.91 2jopA5 LEU 26 HD23 0.20 0.08 0.03 -0.04 0.89 1.16 2jopA5 SER 27 H -0.92 0.30 0.08 -0.55 8.46 7.37 2jopA5 SER 27 HA -0.85 0.28 0.82 -0.75 4.49 3.99 2jopA5 SER 27 HB2 -1.24 -0.05 0.11 -0.04 3.95 2.73 2jopA5 SER 27 HB3 -0.53 0.14 -0.09 -0.04 3.93 3.41 2jopA5 TRP 28 H -0.41 0.21 0.10 -0.55 7.97 7.32 2jopA5 TRP 28 HA -0.57 0.21 0.40 -0.75 4.62 3.90 2jopA5 TRP 28 HB2 -0.17 0.04 0.12 -0.04 3.23 3.18 2jopA5 TRP 28 HB3 -0.75 0.00 0.01 -0.04 3.23 2.45 2jopA5 TRP 28 HD1 -0.12 -0.10 -0.02 -0.04 7.22 6.94 2jopA5 TRP 28 HE1 0.07 0.05 -0.15 -0.04 10.20 10.13 2jopA5 TRP 28 HE3 0.04 0.00 -0.02 -0.04 7.59 7.57 2jopA5 TRP 28 HZ2 -0.00 0.03 -0.08 -0.04 7.44 7.34 2jopA5 TRP 28 HZ3 0.03 0.08 -0.03 -0.04 7.13 7.16 2jopA5 TRP 28 HH2 0.00 0.09 -0.04 -0.04 7.19 7.20 2jopA5 TYR 29 H -0.64 0.01 -0.80 -0.55 8.29 6.31 2jopA5 TYR 29 HA -0.23 0.17 0.74 -0.75 4.56 4.49 2jopA5 TYR 29 HB2 -0.16 0.03 0.15 -0.04 3.06 3.04 2jopA5 TYR 29 HB3 -0.32 0.04 -0.11 -0.04 2.98 2.54 2jopA5 TYR 29 HD2 0.02 -0.01 -0.15 -0.04 7.15 6.97 2jopA5 TYR 29 HE2 0.03 0.02 -0.03 -0.04 6.85 6.83 2jopA5 ASP 30 H -0.28 0.31 -0.11 -0.55 8.40 7.77 2jopA5 ASP 30 HA -0.05 0.23 0.79 -0.75 4.63 4.84 2jopA5 ASP 30 HB2 -0.33 -0.07 0.02 -0.04 2.71 2.29 2jopA5 ASP 30 HB3 -0.09 0.04 0.15 -0.04 2.70 2.77 2jopA5 PRO 31 HA 0.00 0.13 0.31 -0.51 4.44 4.37 2jopA5 PRO 31 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 2jopA5 PRO 31 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2jopA5 PRO 31 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 2jopA5 PRO 31 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 2jopA5 PRO 31 HD2 -0.00 0.06 0.20 -0.04 3.68 3.90 2jopA5 PRO 31 HD3 0.01 0.24 0.32 -0.04 3.65 4.19 2jopA5 ASP 32 H 0.02 0.01 -0.32 -0.55 8.40 7.56 2jopA5 ASP 32 HA 0.00 0.24 0.73 -0.75 4.63 4.85 2jopA5 ASP 32 HB2 0.00 -0.02 -0.00 -0.04 2.71 2.65 2jopA5 ASP 32 HB3 0.02 -0.02 -0.00 -0.04 2.70 2.65 2jopA5 PHE 33 H 0.10 0.16 -0.41 -0.55 8.34 7.63 2jopA5 PHE 33 HA -0.08 0.12 0.73 -0.75 4.62 4.63 2jopA5 PHE 33 HB2 -0.17 -0.12 0.10 -0.04 3.15 2.92 2jopA5 PHE 33 HB3 -0.17 0.13 0.15 -0.04 3.06 3.13 2jopA5 PHE 33 HD2 -0.18 0.02 -0.13 -0.04 7.28 6.95 2jopA5 PHE 33 HE2 -0.23 -0.07 -0.12 -0.04 7.38 6.93 2jopA5 PHE 33 HZ 0.00 -0.07 -0.28 -0.04 7.32 6.94 2jopA5 GLN 34 H -0.72 0.18 0.18 -0.55 8.47 7.56 2jopA5 GLN 34 HA -0.10 0.19 0.75 -0.75 4.36 4.45 2jopA5 GLN 34 HB2 -0.54 -0.00 0.22 -0.04 2.15 1.79 2jopA5 GLN 34 HB3 -0.30 -0.02 -0.01 -0.04 2.02 1.65 2jopA5 GLN 34 HG2 -0.27 -0.03 -0.01 -0.04 2.40 2.05 2jopA5 GLN 34 HG3 -0.02 0.06 -0.02 -0.04 2.39 2.37 2jopA5 GLN 34 HE21 -0.29 -0.06 0.01 -0.04 6.97 6.59 2jopA5 GLN 34 HE22 -0.11 0.08 0.03 -0.04 7.69 7.65 2jopA5 ALA 35 H 0.08 0.38 0.23 -0.55 8.40 8.54 2jopA5 ALA 35 HA 0.27 0.08 0.86 -0.75 4.34 4.80 2jopA5 ALA 35 HB3 0.30 -0.01 -0.08 -0.04 1.41 1.59 2jopA5 ARG 36 H 0.29 0.34 0.24 -0.55 8.46 8.79 2jopA5 ARG 36 HA 0.10 0.07 0.49 -0.75 4.34 4.25 2jopA5 ARG 36 HB2 0.00 -0.02 0.21 -0.04 1.90 2.05 2jopA5 ARG 36 HB3 0.09 0.15 -0.17 -0.04 1.80 1.83 2jopA5 ARG 36 HG2 0.24 -0.08 -0.25 -0.04 1.67 1.54 2jopA5 ARG 36 HG3 -0.01 0.03 -0.32 -0.04 1.67 1.32 2jopA5 ARG 36 HD2 -0.92 -0.10 -0.15 -0.04 3.22 2.01 2jopA5 ARG 36 HD3 -0.26 0.13 -0.03 -0.04 3.22 3.01 2jopA5 LEU 37 H 0.02 0.23 0.17 -0.55 8.37 8.24 2jopA5 LEU 37 HA 0.07 0.20 0.84 -0.75 4.35 4.71 2jopA5 LEU 37 HB2 -0.01 0.16 -0.10 -0.04 1.64 1.65 2jopA5 LEU 37 HB3 -0.01 -0.15 -0.13 -0.04 1.64 1.30 2jopA5 LEU 37 HG 0.03 -0.07 -0.14 -0.04 1.64 1.42 2jopA5 LEU 37 HD13 -0.03 -0.06 -0.35 -0.04 0.93 0.44 2jopA5 LEU 37 HD23 0.04 0.07 -0.26 -0.04 0.89 0.70 2jopA5 THR 38 H 0.04 0.30 0.19 -0.55 8.28 8.26 2jopA5 THR 38 HA -0.04 0.13 0.39 -0.75 4.39 4.12 2jopA5 THR 38 HB 0.04 -0.06 0.11 -0.04 4.32 4.36 2jopA5 THR 38 HG23 0.09 0.06 -0.12 -0.04 1.22 1.20 2jopA5 ARG 39 H -0.02 0.15 0.10 -0.55 8.46 8.14 2jopA5 ARG 39 HA -0.04 0.16 0.42 -0.75 4.34 4.12 2jopA5 ARG 39 HB2 -0.03 0.02 0.21 -0.04 1.90 2.06 2jopA5 ARG 39 HB3 -0.06 0.05 0.13 -0.04 1.80 1.88 2jopA5 ARG 39 HG2 -0.01 -0.04 0.10 -0.04 1.67 1.68 2jopA5 ARG 39 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 2jopA5 ARG 39 HD2 -0.02 0.01 0.07 -0.04 3.22 3.25 2jopA5 ARG 39 HD3 -0.03 0.01 0.05 -0.04 3.22 3.22 2jopA5 SER 40 H 0.01 0.77 -0.54 -0.55 8.46 8.14 2jopA5 SER 40 HA 0.07 0.11 0.43 -0.75 4.49 4.34 2jopA5 SER 40 HB2 -0.00 0.32 0.29 -0.04 3.95 4.52 2jopA5 SER 40 HB3 0.14 0.01 0.21 -0.04 3.93 4.24 2jopA5 ASN 41 H 0.01 0.22 -0.95 -0.55 8.53 7.26 2jopA5 ASN 41 HA 0.00 0.00 0.24 -0.75 4.76 4.25 2jopA5 ASN 41 HB2 0.04 0.24 -0.01 -0.04 2.88 3.11 2jopA5 ASN 41 HB3 0.02 -0.04 0.20 -0.04 2.79 2.93 2jopA5 ASN 41 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 2jopA5 ASN 41 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 2jopA5 SER 42 H -0.01 0.09 -0.61 -0.55 8.46 7.39 2jopA5 SER 42 HA -0.01 0.09 0.81 -0.75 4.49 4.62 2jopA5 SER 42 HB2 -0.04 0.35 0.16 -0.04 3.95 4.38 2jopA5 SER 42 HB3 -0.02 -0.12 0.03 -0.04 3.93 3.78 2jopA5 LYS 43 H -0.02 0.22 0.12 -0.55 8.42 8.19 2jopA5 LYS 43 HA -0.03 0.14 0.48 -0.75 4.32 4.15 2jopA5 LYS 43 HB2 -0.02 0.08 0.05 -0.04 1.87 1.94 2jopA5 LYS 43 HB3 -0.02 0.06 0.14 -0.04 1.79 1.92 2jopA5 LYS 43 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 2jopA5 LYS 43 HG3 -0.02 0.06 0.02 -0.04 1.46 1.48 2jopA5 LYS 43 HD2 -0.05 0.05 -0.02 -0.04 1.69 1.63 2jopA5 LYS 43 HD3 -0.04 -0.07 -0.22 -0.04 1.68 1.32 2jopA5 LYS 43 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.84 2jopA5 LYS 43 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 2jopA5 CYS 44 H -0.02 -0.00 -0.24 -0.55 8.50 7.69 2jopA5 CYS 44 HA -0.02 0.16 0.91 -0.75 4.58 4.88 2jopA5 CYS 44 HB2 -0.01 0.03 0.06 -0.04 2.97 3.01 2jopA5 CYS 44 HB3 -0.01 0.27 0.23 -0.04 2.97 3.41 2jopA5 GLN 45 H -0.04 0.28 -0.44 -0.55 8.47 7.72 2jopA5 GLN 45 HA -0.10 0.07 0.66 -0.75 4.36 4.23 2jopA5 GLN 45 HB2 -0.06 -0.05 0.03 -0.04 2.15 2.03 2jopA5 GLN 45 HB3 -0.18 -0.00 -0.02 -0.04 2.02 1.77 2jopA5 GLN 45 HG2 -0.05 0.02 0.06 -0.04 2.40 2.39 2jopA5 GLN 45 HG3 -0.02 0.03 -0.42 -0.04 2.39 1.93 2jopA5 GLN 45 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 2jopA5 GLN 45 HE22 0.04 -0.02 -0.04 -0.04 7.69 7.63 2jopA5 GLY 46 H -0.20 0.52 0.28 -0.55 8.43 8.48 2jopA5 GLY 46 HA2 -0.31 0.01 0.39 -0.51 4.01 3.59 2jopA5 GLY 46 HA3 -0.08 0.11 0.60 -0.51 4.01 4.13 2jopA5 GLN 47 H 0.06 0.08 0.22 -0.55 8.47 8.28 2jopA5 GLN 47 HA 0.09 0.18 0.87 -0.75 4.36 4.75 2jopA5 GLN 47 HB2 0.19 -0.04 0.09 -0.04 2.15 2.36 2jopA5 GLN 47 HB3 0.20 0.04 0.05 -0.04 2.02 2.27 2jopA5 GLN 47 HG2 0.28 0.07 -0.05 -0.04 2.40 2.66 2jopA5 GLN 47 HG3 0.35 -0.01 0.07 -0.04 2.39 2.75 2jopA5 GLN 47 HE21 0.33 0.07 -0.16 -0.04 6.97 7.16 2jopA5 GLN 47 HE22 0.76 -0.13 0.01 -0.04 7.69 8.29 2jopA5 LEU 48 H 0.14 0.07 0.15 -0.55 8.37 8.19 2jopA5 LEU 48 HA 0.17 0.24 0.44 -0.75 4.35 4.45 2jopA5 LEU 48 HB2 0.19 0.12 0.13 -0.04 1.64 2.03 2jopA5 LEU 48 HB3 0.19 -0.22 0.16 -0.04 1.64 1.73 2jopA5 LEU 48 HG 0.33 -0.02 -0.24 -0.04 1.64 1.67 2jopA5 LEU 48 HD13 0.31 0.09 -0.02 -0.04 0.93 1.26 2jopA5 LEU 48 HD23 0.25 -0.02 -0.08 -0.04 0.89 1.00 2jopA5 GLU 49 H 0.21 0.88 0.34 -0.55 8.60 9.49 2jopA5 GLU 49 HA 0.29 0.22 0.86 -0.75 4.29 4.91 2jopA5 GLU 49 HB2 0.13 -0.07 -0.24 -0.04 2.09 1.87 2jopA5 GLU 49 HB3 0.10 0.07 -0.27 -0.04 1.99 1.85 2jopA5 GLU 49 HG2 0.50 -0.01 -0.47 -0.04 2.34 2.32 2jopA5 GLU 49 HG3 0.28 -0.00 -0.46 -0.04 2.34 2.12 2jopA5 VAL 50 H 0.42 0.57 0.17 -0.55 8.24 8.85 2jopA5 VAL 50 HA 0.40 0.21 1.06 -0.75 4.13 5.06 2jopA5 VAL 50 HB 0.54 0.08 -0.05 -0.04 2.12 2.64 2jopA5 VAL 50 HG13 0.50 -0.04 -0.12 -0.04 0.97 1.27 2jopA5 VAL 50 HG23 0.66 -0.01 -0.03 -0.04 0.95 1.53 2jopA5 TYR 51 H -0.46 0.81 0.25 -0.55 8.29 8.34 2jopA5 TYR 51 HA -0.74 0.18 0.71 -0.75 4.56 3.95 2jopA5 TYR 51 HB2 -3.12 -0.01 -0.04 -0.04 3.06 -0.15 2jopA5 TYR 51 HB3 -1.16 -0.01 0.24 -0.04 2.98 2.01 2jopA5 TYR 51 HD2 -1.25 -0.05 -0.15 -0.04 7.15 5.66 2jopA5 TYR 51 HE2 -0.29 0.06 -0.08 -0.04 6.85 6.50 2jopA5 LEU 52 H -0.53 0.61 0.26 -0.55 8.37 8.16 2jopA5 LEU 52 HA -0.26 0.16 0.65 -0.75 4.35 4.15 2jopA5 LEU 52 HB2 0.16 0.06 0.10 -0.04 1.64 1.92 2jopA5 LEU 52 HB3 0.43 0.01 -0.20 -0.04 1.64 1.84 2jopA5 LEU 52 HG 0.47 0.01 -0.07 -0.04 1.64 2.01 2jopA5 LEU 52 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 2jopA5 LEU 52 HD23 0.07 -0.01 -0.27 -0.04 0.89 0.64 2jopA5 LYS 53 H -0.13 0.22 0.06 -0.55 8.42 8.00 2jopA5 LYS 53 HA -0.11 0.06 0.40 -0.75 4.32 3.91 2jopA5 LYS 53 HB2 -0.06 0.02 -0.01 -0.04 1.87 1.77 2jopA5 LYS 53 HB3 -0.25 0.20 0.46 -0.04 1.79 2.15 2jopA5 LYS 53 HG2 -0.03 0.00 -0.00 -0.04 1.46 1.39 2jopA5 LYS 53 HG3 -0.10 0.00 -0.17 -0.04 1.46 1.15 2jopA5 LYS 53 HD2 -0.06 -0.00 0.10 -0.04 1.69 1.69 2jopA5 LYS 53 HD3 -0.02 0.02 0.04 -0.04 1.68 1.67 2jopA5 LYS 53 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2jopA5 LYS 53 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2jopA5 ASP 54 H -0.59 0.56 -1.09 -0.55 8.40 6.74 2jopA5 ASP 54 HA -0.80 0.02 0.15 -0.75 4.63 3.25 2jopA5 ASP 54 HB2 -0.10 -0.03 0.11 -0.04 2.71 2.65 2jopA5 ASP 54 HB3 -0.16 0.41 0.40 -0.04 2.70 3.31 2jopA5 GLY 55 H -0.48 0.21 0.18 -0.55 8.43 7.79 2jopA5 GLY 55 HA2 -0.05 0.10 0.68 -0.51 4.01 4.23 2jopA5 GLY 55 HA3 -0.27 0.04 0.31 -0.51 4.01 3.59 2jopA5 TRP 56 H 0.24 0.22 0.10 -0.55 7.97 7.98 2jopA5 TRP 56 HA 0.14 0.12 0.55 -0.75 4.62 4.67 2jopA5 TRP 56 HB2 0.12 -0.00 0.15 -0.04 3.23 3.46 2jopA5 TRP 56 HB3 0.11 -0.02 -0.03 -0.04 3.23 3.25 2jopA5 TRP 56 HD1 0.09 0.01 -0.00 -0.04 7.22 7.27 2jopA5 TRP 56 HE1 -0.22 0.01 -0.05 -0.04 10.20 9.90 2jopA5 TRP 56 HE3 0.11 -0.04 -0.59 -0.04 7.59 7.03 2jopA5 TRP 56 HZ2 -0.21 0.02 -0.08 -0.04 7.44 7.12 2jopA5 TRP 56 HZ3 0.03 0.16 -0.29 -0.04 7.13 6.99 2jopA5 TRP 56 HH2 -0.08 -0.00 -0.24 -0.04 7.19 6.82 2jopA5 HIS 57 H 0.23 0.86 0.28 -0.55 8.41 9.23 2jopA5 HIS 57 HA 0.11 0.10 0.42 -0.75 4.63 4.51 2jopA5 HIS 57 HB2 0.14 0.09 0.22 -0.04 3.26 3.67 2jopA5 HIS 57 HB3 0.04 -0.09 -0.08 -0.04 3.20 3.03 2jopA5 HIS 57 HD2 0.02 0.01 -0.24 -0.04 6.97 6.72 2jopA5 HIS 57 HE1 -0.07 -0.04 -0.08 -0.04 7.75 7.52 2jopA5 MET 58 H 0.19 0.28 0.23 -0.55 8.47 8.62 2jopA5 MET 58 HA 0.17 0.15 0.87 -0.75 4.52 4.95 2jopA5 MET 58 HB2 0.10 -0.08 0.22 -0.04 2.15 2.35 2jopA5 MET 58 HB3 0.13 0.02 0.06 -0.04 2.03 2.20 2jopA5 MET 58 HG2 0.11 -0.02 0.02 -0.04 2.63 2.70 2jopA5 MET 58 HG3 0.13 0.00 -0.02 -0.04 2.56 2.64 2jopA5 MET 58 HE3 0.10 -0.02 -0.04 -0.04 2.10 2.10 2jopA5 VAL 59 H 0.12 0.70 0.40 -0.55 8.24 8.90 2jopA5 VAL 59 HA -0.17 0.52 0.90 -0.75 4.13 4.63 2jopA5 VAL 59 HB -0.17 -0.22 0.23 -0.04 2.12 1.92 2jopA5 VAL 59 HG13 0.15 0.07 -0.07 -0.04 0.97 1.08 2jopA5 VAL 59 HG23 0.17 -0.06 0.02 -0.04 0.95 1.04 2jopA5 CYS 60 H -0.30 0.18 0.30 -0.55 8.50 8.13 2jopA5 CYS 60 HA -0.88 0.18 0.53 -0.75 4.58 3.65 2jopA5 CYS 60 HB2 -0.39 -0.13 0.16 -0.04 2.97 2.57 2jopA5 CYS 60 HB3 -0.40 0.13 0.11 -0.04 2.97 2.76 2jopA5 SER 61 H -0.03 0.02 -0.55 -0.55 8.46 7.35 2jopA5 SER 61 HA 0.11 -0.03 0.32 -0.75 4.49 4.14 2jopA5 SER 61 HB2 0.16 -0.09 -0.32 -0.04 3.95 3.66 2jopA5 SER 61 HB3 0.14 0.18 0.03 -0.04 3.93 4.25 2jopA5 GLN 62 H 0.00 0.03 -0.73 -0.55 8.47 7.23 2jopA5 GLN 62 HA 0.06 0.30 0.81 -0.75 4.36 4.78 2jopA5 GLN 62 HB2 0.08 0.13 0.10 -0.04 2.15 2.41 2jopA5 GLN 62 HB3 0.10 0.06 -0.12 -0.04 2.02 2.01 2jopA5 GLN 62 HG2 0.07 -0.15 -0.11 -0.04 2.40 2.18 2jopA5 GLN 62 HG3 0.01 -0.01 -0.19 -0.04 2.39 2.17 2jopA5 GLN 62 HE21 0.08 -0.03 0.05 -0.04 6.97 7.04 2jopA5 GLN 62 HE22 0.19 -0.05 0.06 -0.04 7.69 7.84 2jopA5 SER 63 H -0.03 -0.08 -0.18 -0.55 8.46 7.62 2jopA5 SER 63 HA -0.40 0.16 0.33 -0.75 4.49 3.83 2jopA5 SER 63 HB2 -0.41 0.05 -0.00 -0.04 3.95 3.55 2jopA5 SER 63 HB3 -1.01 0.11 0.21 -0.04 3.93 3.20 2jopA5 TRP 64 H -0.72 0.90 0.02 -0.55 7.97 7.63 2jopA5 TRP 64 HA -0.19 -0.09 0.01 -0.75 4.62 3.58 2jopA5 TRP 64 HB2 -0.38 0.23 0.05 -0.04 3.23 3.08 2jopA5 TRP 64 HB3 -0.25 -0.04 -0.26 -0.04 3.23 2.64 2jopA5 TRP 64 HD1 -0.25 0.09 -0.41 -0.04 7.22 6.60 2jopA5 TRP 64 HE1 -0.45 0.30 -0.05 -0.04 10.20 9.95 2jopA5 TRP 64 HE3 -0.49 0.16 -0.53 -0.04 7.59 6.70 2jopA5 TRP 64 HZ2 -0.77 0.05 -0.11 -0.04 7.44 6.57 2jopA5 TRP 64 HZ3 -0.30 -0.03 -0.12 -0.04 7.13 6.63 2jopA5 TRP 64 HH2 -0.27 0.05 -0.10 -0.04 7.19 6.83 2jopA5 GLY 65 H 0.12 0.45 -0.07 -0.55 8.43 8.39 2jopA5 GLY 65 HA2 0.08 0.08 0.38 -0.51 4.01 4.04 2jopA5 GLY 65 HA3 0.08 -0.00 0.34 -0.51 4.01 3.93 2jopA5 ARG 66 H 0.05 0.39 0.03 -0.55 8.46 8.38 2jopA5 ARG 66 HA 0.08 0.15 0.96 -0.75 4.34 4.77 2jopA5 ARG 66 HB2 0.07 -0.04 0.13 -0.04 1.90 2.01 2jopA5 ARG 66 HB3 0.09 0.07 0.01 -0.04 1.80 1.92 2jopA5 ARG 66 HG2 -0.00 -0.01 -0.30 -0.04 1.67 1.32 2jopA5 ARG 66 HG3 0.03 0.06 -0.05 -0.04 1.67 1.67 2jopA5 ARG 66 HD2 0.10 0.16 0.01 -0.04 3.22 3.45 2jopA5 ARG 66 HD3 -0.04 -0.09 -0.12 -0.04 3.22 2.92 2jopA5 SER 67 H 0.08 0.15 0.07 -0.55 8.46 8.21 2jopA5 SER 67 HA 0.08 0.07 0.53 -0.75 4.49 4.41 2jopA5 SER 67 HB2 0.06 -0.01 0.03 -0.04 3.95 4.00 2jopA5 SER 67 HB3 0.06 0.05 -0.07 -0.04 3.93 3.94 2jopA5 SER 68 H 0.10 0.15 0.13 -0.55 8.46 8.28 2jopA5 SER 68 HA 0.07 0.06 0.41 -0.75 4.49 4.27 2jopA5 SER 68 HB2 -0.12 0.01 0.04 -0.04 3.95 3.84 2jopA5 SER 68 HB3 0.15 -0.01 0.07 -0.04 3.93 4.10 2jopA5 LYS 69 H 0.06 0.40 0.23 -0.55 8.42 8.56 2jopA5 LYS 69 HA 0.05 0.05 0.38 -0.75 4.32 4.04 2jopA5 LYS 69 HB2 0.05 0.07 -0.15 -0.04 1.87 1.81 2jopA5 LYS 69 HB3 0.07 -0.03 -0.25 -0.04 1.79 1.55 2jopA5 LYS 69 HG2 0.11 0.20 -0.35 -0.04 1.46 1.37 2jopA5 LYS 69 HG3 0.06 -0.07 0.05 -0.04 1.46 1.46 2jopA5 LYS 69 HD2 0.06 -0.07 -0.05 -0.04 1.69 1.59 2jopA5 LYS 69 HD3 0.08 -0.04 -0.11 -0.04 1.68 1.56 2jopA5 LYS 69 HE2 0.10 0.33 0.02 -0.04 2.99 3.41 2jopA5 LYS 69 HE3 0.06 -0.07 0.02 -0.04 2.99 2.95 2jopA5 GLN 70 H 0.09 0.13 0.08 -0.55 8.47 8.23 2jopA5 GLN 70 HA 0.20 0.21 0.73 -0.75 4.36 4.74 2jopA5 GLN 70 HB2 0.13 -0.01 0.25 -0.04 2.15 2.48 2jopA5 GLN 70 HB3 0.23 0.04 0.13 -0.04 2.02 2.38 2jopA5 GLN 70 HG2 0.13 -0.00 0.09 -0.04 2.40 2.57 2jopA5 GLN 70 HG3 0.08 -0.05 0.08 -0.04 2.39 2.46 2jopA5 GLN 70 HE21 0.06 -0.00 0.02 -0.04 6.97 7.01 2jopA5 GLN 70 HE22 0.08 0.01 0.03 -0.04 7.69 7.77 2jopA5 TRP 71 H 0.16 0.36 0.25 -0.55 7.97 8.19 2jopA5 TRP 71 HA 0.03 -0.16 0.44 -0.75 4.62 4.17 2jopA5 TRP 71 HB2 0.02 0.27 0.03 -0.04 3.23 3.51 2jopA5 TRP 71 HB3 0.02 -0.03 0.01 -0.04 3.23 3.19 2jopA5 TRP 71 HD1 0.03 0.01 -0.12 -0.04 7.22 7.09 2jopA5 TRP 71 HE1 0.02 0.03 -0.04 -0.04 10.20 10.17 2jopA5 TRP 71 HE3 0.01 -0.01 -0.01 -0.04 7.59 7.54 2jopA5 TRP 71 HZ2 0.01 0.08 0.05 -0.04 7.44 7.53 2jopA5 TRP 71 HZ3 0.00 -0.02 0.00 -0.04 7.13 7.08 2jopA5 TRP 71 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 2jopA5 GLU 72 H 0.05 -0.02 0.08 -0.55 8.60 8.16 2jopA5 GLU 72 HA 0.12 0.10 0.38 -0.75 4.29 4.14 2jopA5 GLU 72 HB2 0.09 0.23 -0.25 -0.04 2.09 2.12 2jopA5 GLU 72 HB3 0.06 -0.04 -0.11 -0.04 1.99 1.86 2jopA5 GLU 72 HG2 0.06 -0.03 -0.06 -0.04 2.34 2.28 2jopA5 GLU 72 HG3 0.06 -0.03 -0.03 -0.04 2.34 2.29 2jopA5 ASP 73 H -0.01 0.14 0.02 -0.55 8.40 8.00 2jopA5 ASP 73 HA -0.03 0.15 0.47 -0.75 4.63 4.47 2jopA5 ASP 73 HB2 0.02 0.15 0.10 -0.04 2.71 2.95 2jopA5 ASP 73 HB3 0.04 0.00 0.11 -0.04 2.70 2.81 2jopA5 PRO 74 HA -0.30 0.20 0.72 -0.51 4.44 4.55 2jopA5 PRO 74 HB2 -0.77 0.17 0.27 -0.04 2.28 1.91 2jopA5 PRO 74 HB3 -1.14 -0.14 0.24 -0.04 2.02 0.93 2jopA5 PRO 74 HG2 -0.35 0.08 -0.08 -0.04 2.03 1.64 2jopA5 PRO 74 HG3 -0.82 0.06 0.06 -0.04 2.03 1.29 2jopA5 PRO 74 HD2 -0.11 0.14 0.06 -0.04 3.68 3.72 2jopA5 PRO 74 HD3 -0.13 0.01 -0.00 -0.04 3.65 3.49 2jopA5 SER 75 H -0.14 0.05 -0.64 -0.55 8.46 7.18 2jopA5 SER 75 HA -0.19 0.29 0.78 -0.75 4.49 4.62 2jopA5 SER 75 HB2 -0.14 -0.04 0.14 -0.04 3.95 3.86 2jopA5 SER 75 HB3 -0.11 0.08 -0.08 -0.04 3.93 3.77 2jopA5 GLN 76 H -0.21 0.17 0.07 -0.55 8.47 7.95 2jopA5 GLN 76 HA -0.31 0.05 0.40 -0.75 4.36 3.75 2jopA5 GLN 76 HB2 -1.00 0.20 0.23 -0.04 2.15 1.54 2jopA5 GLN 76 HB3 -0.69 -0.02 0.00 -0.04 2.02 1.27 2jopA5 GLN 76 HG2 -0.10 -0.07 -0.44 -0.04 2.40 1.74 2jopA5 GLN 76 HG3 0.17 0.05 -0.10 -0.04 2.39 2.48 2jopA5 GLN 76 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 2jopA5 GLN 76 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 2jopA5 ALA 77 H -0.83 0.69 0.15 -0.55 8.40 7.87 2jopA5 ALA 77 HA -0.54 0.30 0.37 -0.75 4.34 3.71 2jopA5 ALA 77 HB3 -0.54 -0.00 0.14 -0.04 1.41 0.96 2jopA5 SER 78 H -0.26 0.43 -0.79 -0.55 8.46 7.30 2jopA5 SER 78 HA -0.12 0.07 0.20 -0.75 4.49 3.88 2jopA5 SER 78 HB2 -0.13 -0.04 0.01 -0.04 3.95 3.75 2jopA5 SER 78 HB3 -0.11 0.02 0.07 -0.04 3.93 3.88 2jopA5 LYS 79 H -0.11 0.16 -0.15 -0.55 8.42 7.77 2jopA5 LYS 79 HA -0.04 0.08 0.22 -0.75 4.32 3.83 2jopA5 LYS 79 HB2 -0.04 0.00 0.02 -0.04 1.87 1.82 2jopA5 LYS 79 HB3 -0.04 0.02 -0.12 -0.04 1.79 1.60 2jopA5 LYS 79 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 2jopA5 LYS 79 HG3 -0.01 0.08 -0.26 -0.04 1.46 1.23 2jopA5 LYS 79 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2jopA5 LYS 79 HD3 -0.02 -0.03 0.08 -0.04 1.68 1.67 2jopA5 LYS 79 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2jopA5 LYS 79 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.93 2jopA5 VAL 80 H -0.07 0.19 -0.42 -0.55 8.24 7.39 2jopA5 VAL 80 HA 0.01 0.15 0.39 -0.75 4.13 3.94 2jopA5 VAL 80 HB 0.08 0.15 0.03 -0.04 2.12 2.34 2jopA5 VAL 80 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 2jopA5 VAL 80 HG23 0.02 0.07 -0.04 -0.04 0.95 0.96 2jopA5 CYS 81 H -0.04 0.38 -0.11 -0.55 8.50 8.19 2jopA5 CYS 81 HA -0.00 0.12 0.53 -0.75 4.58 4.48 2jopA5 CYS 81 HB2 -0.04 0.13 -0.34 -0.04 2.97 2.67 2jopA5 CYS 81 HB3 -0.02 0.06 -0.17 -0.04 2.97 2.80 2jopA5 GLN 82 H -0.03 0.48 -0.21 -0.55 8.47 8.17 2jopA5 GLN 82 HA -0.02 -0.08 0.56 -0.75 4.36 4.07 2jopA5 GLN 82 HB2 -0.03 0.19 0.09 -0.04 2.15 2.35 2jopA5 GLN 82 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 2jopA5 GLN 82 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.25 2jopA5 GLN 82 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.33 2jopA5 GLN 82 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2jopA5 GLN 82 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 2jopA5 ARG 83 H -0.01 0.42 -0.34 -0.55 8.46 7.98 2jopA5 ARG 83 HA -0.00 0.01 0.52 -0.75 4.34 4.12 2jopA5 ARG 83 HB2 0.00 0.11 0.21 -0.04 1.90 2.18 2jopA5 ARG 83 HB3 0.01 0.22 0.20 -0.04 1.80 2.19 2jopA5 ARG 83 HG2 0.01 0.02 0.06 -0.04 1.67 1.72 2jopA5 ARG 83 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 2jopA5 ARG 83 HD2 -0.00 -0.03 0.14 -0.04 3.22 3.29 2jopA5 ARG 83 HD3 -0.00 -0.01 0.08 -0.04 3.22 3.25 2jopA5 LEU 84 H -0.00 0.18 -0.55 -0.55 8.37 7.45 2jopA5 LEU 84 HA -0.00 0.10 0.64 -0.75 4.35 4.34 2jopA5 LEU 84 HB2 -0.00 0.01 0.19 -0.04 1.64 1.80 2jopA5 LEU 84 HB3 -0.01 -0.05 0.21 -0.04 1.64 1.76 2jopA5 LEU 84 HG 0.02 0.34 0.15 -0.04 1.64 2.10 2jopA5 LEU 84 HD13 0.02 -0.02 0.13 -0.04 0.93 1.03 2jopA5 LEU 84 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2jopA5 ASN 85 H -0.01 0.29 -0.89 -0.55 8.53 7.38 2jopA5 ASN 85 HA -0.01 0.05 0.31 -0.75 4.76 4.36 2jopA5 ASN 85 HB2 -0.01 -0.07 0.19 -0.04 2.88 2.96 2jopA5 ASN 85 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 2jopA5 ASN 85 HD21 -0.01 0.04 -0.24 -0.04 7.03 6.78 2jopA5 ASN 85 HD22 -0.01 -0.05 -0.14 -0.04 7.74 7.50 2jopA5 CYS 86 H -0.01 0.60 -0.41 -0.55 8.50 8.14 2jopA5 CYS 86 HA -0.01 0.13 0.76 -0.75 4.58 4.71 2jopA5 CYS 86 HB2 -0.01 -0.02 -0.05 -0.04 2.97 2.84 2jopA5 CYS 86 HB3 -0.01 0.11 0.10 -0.04 2.97 3.13 2jopA5 GLY 87 H -0.01 0.07 -0.25 -0.55 8.43 7.69 2jopA5 GLY 87 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.67 2jopA5 GLY 87 HA3 -0.01 0.07 0.52 -0.51 4.01 4.08 2jopA5 ASP 88 H -0.01 0.15 0.12 -0.55 8.40 8.11 2jopA5 ASP 88 HA -0.05 0.06 0.46 -0.75 4.63 4.35 2jopA5 ASP 88 HB2 -0.01 0.02 0.11 -0.04 2.71 2.78 2jopA5 ASP 88 HB3 -0.05 0.05 0.14 -0.04 2.70 2.80 2jopA5 PRO 89 HA -0.08 0.02 0.27 -0.51 4.44 4.14 2jopA5 PRO 89 HB2 -0.19 0.25 -0.25 -0.04 2.28 2.05 2jopA5 PRO 89 HB3 -0.19 -0.11 -0.80 -0.04 2.02 0.87 2jopA5 PRO 89 HG2 -0.17 0.45 0.18 -0.04 2.03 2.44 2jopA5 PRO 89 HG3 -0.19 -0.24 -0.22 -0.04 2.03 1.34 2jopA5 PRO 89 HD2 -0.09 0.13 0.17 -0.04 3.68 3.84 2jopA5 PRO 89 HD3 -0.10 0.03 0.15 -0.04 3.65 3.69 2jopA5 LEU 90 H -0.05 0.10 0.00 -0.55 8.37 7.87 2jopA5 LEU 90 HA -0.05 0.19 -1.09 -0.75 4.35 2.64 2jopA5 LEU 90 HB2 0.02 0.05 -0.15 -0.04 1.64 1.52 2jopA5 LEU 90 HB3 -0.00 0.01 -0.55 -0.04 1.64 1.05 2jopA5 LEU 90 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 2jopA5 LEU 90 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 2jopA5 LEU 90 HD23 0.14 0.02 -0.14 -0.04 0.89 0.87 2jopA5 SER 91 H -0.10 0.69 0.30 -0.55 8.46 8.81 2jopA5 SER 91 HA -0.45 0.04 0.78 -0.75 4.49 4.10 2jopA5 SER 91 HB2 -0.53 -0.11 0.09 -0.04 3.95 3.37 2jopA5 SER 91 HB3 -0.38 0.11 0.26 -0.04 3.93 3.87 2jopA5 LEU 92 H -0.57 0.03 0.20 -0.55 8.37 7.48 2jopA5 LEU 92 HA -0.03 0.40 0.72 -0.75 4.35 4.69 2jopA5 LEU 92 HB2 -0.16 -0.22 0.20 -0.04 1.64 1.42 2jopA5 LEU 92 HB3 0.00 0.10 0.05 -0.04 1.64 1.75 2jopA5 LEU 92 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 2jopA5 LEU 92 HD13 0.04 -0.03 0.02 -0.04 0.93 0.92 2jopA5 LEU 92 HD23 0.07 0.07 -0.08 -0.04 0.89 0.92 2jopA5 GLY 93 H 0.05 0.60 0.08 -0.55 8.43 8.62 2jopA5 GLY 93 HA2 0.13 0.07 0.48 -0.51 4.01 4.17 2jopA5 GLY 93 HA3 0.14 0.05 0.24 -0.51 4.01 3.94 2jopA5 PRO 94 HA 0.13 -0.16 0.40 -0.51 4.44 4.31 2jopA5 PRO 94 HB2 0.06 0.14 -0.06 -0.04 2.28 2.38 2jopA5 PRO 94 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.98 2jopA5 PRO 94 HG2 0.07 0.06 0.06 -0.04 2.03 2.18 2jopA5 PRO 94 HG3 0.03 0.03 0.00 -0.04 2.03 2.06 2jopA5 PRO 94 HD2 0.11 0.12 0.14 -0.04 3.68 4.01 2jopA5 PRO 94 HD3 0.08 0.09 -0.01 -0.04 3.65 3.77 2jopA5 PHE 95 H 0.23 0.63 0.31 -0.55 8.34 8.96 2jopA5 PHE 95 HA 0.04 0.18 0.86 -0.75 4.62 4.95 2jopA5 PHE 95 HB2 0.07 0.02 0.02 -0.04 3.15 3.21 2jopA5 PHE 95 HB3 0.07 0.06 0.06 -0.04 3.06 3.21 2jopA5 PHE 95 HD2 0.05 0.09 0.03 -0.04 7.28 7.41 2jopA5 PHE 95 HE2 0.03 0.00 0.01 -0.04 7.38 7.39 2jopA5 PHE 95 HZ 0.02 0.07 0.00 -0.04 7.32 7.37 2jopA5 LEU 96 H -1.36 0.10 0.14 -0.55 8.37 6.71 2jopA5 LEU 96 HA -0.17 0.13 0.64 -0.75 4.35 4.19 2jopA5 LEU 96 HB2 -0.44 0.03 0.06 -0.04 1.64 1.24 2jopA5 LEU 96 HB3 -0.55 -0.03 0.05 -0.04 1.64 1.07 2jopA5 LEU 96 HG -0.17 0.11 -0.29 -0.04 1.64 1.25 2jopA5 LEU 96 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.79 2jopA5 LEU 96 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 2jopA5 LYS 97 H -0.13 0.18 0.13 -0.55 8.42 8.04 2jopA5 LYS 97 HA -0.37 -0.05 0.60 -0.75 4.32 3.75 2jopA5 LYS 97 HB2 -0.58 0.11 0.07 -0.04 1.87 1.43 2jopA5 LYS 97 HB3 -0.28 -0.06 0.09 -0.04 1.79 1.51 2jopA5 LYS 97 HG2 -0.12 -0.01 0.13 -0.04 1.46 1.43 2jopA5 LYS 97 HG3 -0.17 0.03 0.19 -0.04 1.46 1.47 2jopA5 LYS 97 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.47 2jopA5 LYS 97 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.57 2jopA5 LYS 97 HE2 -0.13 0.00 0.03 -0.04 2.99 2.85 2jopA5 LYS 97 HE3 -0.22 0.10 0.02 -0.04 2.99 2.85 2jopA5 THR 98 H -0.10 0.18 0.31 -0.55 8.28 8.12 2jopA5 THR 98 HA -0.06 0.21 0.76 -0.75 4.39 4.54 2jopA5 THR 98 HB 0.13 -0.07 0.06 -0.04 4.32 4.40 2jopA5 THR 98 HG23 0.06 -0.00 0.05 -0.04 1.22 1.28 2jopA5 TYR 99 H -0.44 -0.09 -0.01 -0.55 8.29 7.20 2jopA5 TYR 99 HA 0.04 0.14 0.49 -0.75 4.56 4.48 2jopA5 TYR 99 HB2 0.03 -0.07 0.06 -0.04 3.06 3.04 2jopA5 TYR 99 HB3 0.05 0.05 0.01 -0.04 2.98 3.05 2jopA5 TYR 99 HD2 0.04 0.05 -0.17 -0.04 7.15 7.03 2jopA5 TYR 99 HE2 0.04 0.09 -0.02 -0.04 6.85 6.91 2jopA5 THR 100 H 0.23 0.13 0.19 -0.55 8.28 8.29 2jopA5 THR 100 HA 0.10 0.32 0.83 -0.75 4.39 4.88 2jopA5 THR 100 HB 0.04 0.18 -0.07 -0.04 4.32 4.44 2jopA5 THR 100 HG23 0.08 -0.07 0.11 -0.04 1.22 1.29 2jopA5 PRO 101 HA 0.09 0.04 0.30 -0.51 4.44 4.36 2jopA5 PRO 101 HB2 0.03 -0.02 0.07 -0.04 2.28 2.31 2jopA5 PRO 101 HB3 0.05 0.32 0.10 -0.04 2.02 2.44 2jopA5 PRO 101 HG2 0.04 -0.02 0.00 -0.04 2.03 2.01 2jopA5 PRO 101 HG3 0.10 0.17 0.10 -0.04 2.03 2.36 2jopA5 PRO 101 HD2 0.05 0.09 0.12 -0.04 3.68 3.90 2jopA5 PRO 101 HD3 0.08 0.21 0.25 -0.04 3.65 4.15 2jopA5 GLN 102 H 0.07 0.03 -1.02 -0.55 8.47 7.00 2jopA5 GLN 102 HA -0.02 0.25 0.96 -0.75 4.36 4.80 2jopA5 GLN 102 HB2 0.02 0.01 -0.06 -0.04 2.15 2.07 2jopA5 GLN 102 HB3 0.04 -0.10 0.09 -0.04 2.02 2.01 2jopA5 GLN 102 HG2 0.02 0.02 -0.12 -0.04 2.40 2.29 2jopA5 GLN 102 HG3 -0.02 0.03 0.02 -0.04 2.39 2.38 2jopA5 GLN 102 HE21 0.02 0.01 -0.04 -0.04 6.97 6.91 2jopA5 GLN 102 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 2jopA5 SER 103 H 0.08 0.01 0.19 -0.55 8.46 8.19 2jopA5 SER 103 HA 0.11 0.20 0.79 -0.75 4.49 4.83 2jopA5 SER 103 HB2 0.08 0.01 0.10 -0.04 3.95 4.10 2jopA5 SER 103 HB3 0.07 0.01 0.07 -0.04 3.93 4.04 2jopA5 SER 104 H 0.09 0.33 0.29 -0.55 8.46 8.62 2jopA5 SER 104 HA -0.00 0.16 0.77 -0.75 4.49 4.66 2jopA5 SER 104 HB2 0.13 -0.19 0.20 -0.04 3.95 4.06 2jopA5 SER 104 HB3 0.10 0.08 0.01 -0.04 3.93 4.08 2jopA5 ILE 105 H -0.16 0.67 0.33 -0.55 8.25 8.54 2jopA5 ILE 105 HA -0.20 0.00 0.94 -0.75 4.18 4.16 2jopA5 ILE 105 HB -0.41 0.20 -0.01 -0.04 1.89 1.63 2jopA5 ILE 105 HG12 -0.88 0.03 -0.12 -0.04 1.49 0.47 2jopA5 ILE 105 HG13 -0.30 0.07 -0.04 -0.04 1.21 0.90 2jopA5 ILE 105 HG23 -0.60 0.00 -0.33 -0.04 0.93 -0.03 2jopA5 ILE 105 HD13 -0.27 -0.05 -0.27 -0.04 0.88 0.25 2jopA5 ILE 106 H -0.27 0.60 -0.07 -0.55 8.25 7.96 2jopA5 ILE 106 HA -0.49 -0.10 0.90 -0.75 4.18 3.73 2jopA5 ILE 106 HB -0.25 0.11 0.05 -0.04 1.89 1.76 2jopA5 ILE 106 HG12 -0.35 -0.12 -0.05 -0.04 1.49 0.94 2jopA5 ILE 106 HG13 -0.24 -0.02 -0.42 -0.04 1.21 0.49 2jopA5 ILE 106 HG23 -0.68 0.01 -0.08 -0.04 0.93 0.14 2jopA5 ILE 106 HD13 -0.11 0.00 -0.09 -0.04 0.88 0.64 2jopA5 CYS 107 H -0.97 0.03 0.10 -0.55 8.50 7.12 2jopA5 CYS 107 HA -0.63 0.01 0.71 -0.75 4.58 3.92 2jopA5 CYS 107 HB2 -3.14 -0.05 -0.01 -0.04 2.97 -0.27 2jopA5 CYS 107 HB3 -1.03 0.44 0.42 -0.04 2.97 2.76 2jopA5 TYR 108 H -0.44 0.31 0.14 -0.55 8.29 7.75 2jopA5 TYR 108 HA -0.29 0.11 0.78 -0.75 4.56 4.40 2jopA5 TYR 108 HB2 -0.18 0.00 -0.06 -0.04 3.06 2.78 2jopA5 TYR 108 HB3 -0.12 -0.01 0.12 -0.04 2.98 2.93 2jopA5 TYR 108 HD2 -0.15 0.04 -0.06 -0.04 7.15 6.93 2jopA5 TYR 108 HE2 -0.12 0.02 -0.06 -0.04 6.85 6.65 2jopA5 GLY 109 H 0.12 0.29 0.20 -0.55 8.43 8.49 2jopA5 GLY 109 HA2 0.05 0.03 0.30 -0.51 4.01 3.89 2jopA5 GLY 109 HA3 0.07 0.18 0.96 -0.51 4.01 4.72 2jopA5 GLN 110 H 0.11 0.17 0.13 -0.55 8.47 8.33 2jopA5 GLN 110 HA 0.08 0.15 0.73 -0.75 4.36 4.57 2jopA5 GLN 110 HB2 0.06 0.02 0.07 -0.04 2.15 2.25 2jopA5 GLN 110 HB3 0.07 -0.04 0.14 -0.04 2.02 2.15 2jopA5 GLN 110 HG2 0.07 0.08 -0.28 -0.04 2.40 2.22 2jopA5 GLN 110 HG3 0.06 0.02 0.01 -0.04 2.39 2.44 2jopA5 GLN 110 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2jopA5 GLN 110 HE22 0.04 0.00 -0.01 -0.04 7.69 7.67 2jopA5 LEU 111 H 0.08 0.24 0.06 -0.55 8.37 8.21 2jopA5 LEU 111 HA -0.16 -0.04 0.30 -0.75 4.35 3.69 2jopA5 LEU 111 HB2 0.03 0.08 0.05 -0.04 1.64 1.76 2jopA5 LEU 111 HB3 0.06 0.01 0.12 -0.04 1.64 1.79 2jopA5 LEU 111 HG 0.04 -0.04 -0.31 -0.04 1.64 1.30 2jopA5 LEU 111 HD13 -0.59 -0.03 -0.10 -0.04 0.93 0.17 2jopA5 LEU 111 HD23 0.21 0.07 -0.02 -0.04 0.89 1.11 2jopA5 GLY 112 H -0.72 0.14 0.06 -0.55 8.43 7.37 2jopA5 GLY 112 HA2 0.07 -0.14 0.35 -0.51 4.01 3.77 2jopA5 GLY 112 HA3 0.21 0.27 0.87 -0.51 4.01 4.84 2jopA5 SER 113 H -0.05 0.64 -0.07 -0.55 8.46 8.43 2jopA5 SER 113 HA 0.04 0.18 0.82 -0.75 4.49 4.78 2jopA5 SER 113 HB2 0.11 0.06 0.28 -0.04 3.95 4.37 2jopA5 SER 113 HB3 0.08 -0.05 0.13 -0.04 3.93 4.05 2jopA5 PHE 114 H 0.17 0.87 0.29 -0.55 8.34 9.12 2jopA5 PHE 114 HA 0.43 0.13 0.44 -0.75 4.62 4.86 2jopA5 PHE 114 HB2 -0.34 0.08 -0.18 -0.04 3.15 2.67 2jopA5 PHE 114 HB3 0.13 -0.02 0.04 -0.04 3.06 3.17 2jopA5 PHE 114 HD2 -0.19 0.11 -0.31 -0.04 7.28 6.85 2jopA5 PHE 114 HE2 -0.79 -0.04 -0.10 -0.04 7.38 6.41 2jopA5 PHE 114 HZ -1.27 0.05 -0.10 -0.04 7.32 5.95 2jopA5 SER 115 H 0.16 0.17 -0.83 -0.55 8.46 7.42 2jopA5 SER 115 HA 0.09 0.14 0.64 -0.75 4.49 4.61 2jopA5 SER 115 HB2 0.04 0.03 0.11 -0.04 3.95 4.09 2jopA5 SER 115 HB3 0.05 -0.04 0.02 -0.04 3.93 3.93 2jopA5 ASN 116 H 0.15 0.22 -0.19 -0.55 8.53 8.16 2jopA5 ASN 116 HA 0.01 0.15 0.86 -0.75 4.76 5.02 2jopA5 ASN 116 HB2 0.03 0.01 -0.16 -0.04 2.88 2.72 2jopA5 ASN 116 HB3 0.03 0.05 0.11 -0.04 2.79 2.94 2jopA5 ASN 116 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.96 2jopA5 ASN 116 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2jopA5 CYS 117 H -0.07 0.25 0.15 -0.55 8.50 8.29 2jopA5 CYS 117 HA -0.40 -0.03 0.75 -0.75 4.58 4.15 2jopA5 CYS 117 HB2 -0.14 0.05 -0.11 -0.04 2.97 2.73 2jopA5 CYS 117 HB3 -0.35 -0.05 0.01 -0.04 2.97 2.53 2jopA5 SER 118 H -0.32 0.20 -0.06 -0.55 8.46 7.73 2jopA5 SER 118 HA -0.10 0.11 0.53 -0.75 4.49 4.27 2jopA5 SER 118 HB2 0.02 0.21 0.06 -0.04 3.95 4.20 2jopA5 SER 118 HB3 0.00 -0.01 0.16 -0.04 3.93 4.03 2jopA5 HIS 119 H 0.03 0.14 0.12 -0.55 8.41 8.15 2jopA5 HIS 119 HA -0.13 0.12 0.56 -0.75 4.63 4.42 2jopA5 HIS 119 HB2 -0.05 -0.05 0.10 -0.04 3.26 3.21 2jopA5 HIS 119 HB3 -0.05 0.12 -0.15 -0.04 3.20 3.08 2jopA5 HIS 119 HD2 -0.06 0.09 -0.14 -0.04 6.97 6.82 2jopA5 HIS 119 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.62 2jopA5 SER 120 H 0.08 0.47 0.15 -0.55 8.46 8.61 2jopA5 SER 120 HA -0.04 -0.01 0.57 -0.75 4.49 4.25 2jopA5 SER 120 HB2 -0.08 -0.05 -0.28 -0.04 3.95 3.50 2jopA5 SER 120 HB3 0.05 0.01 0.10 -0.04 3.93 4.04 2jopA5 ARG 121 H 0.02 0.28 0.18 -0.55 8.46 8.39 2jopA5 ARG 121 HA 0.00 0.15 0.45 -0.75 4.34 4.19 2jopA5 ARG 121 HB2 0.01 -0.02 0.08 -0.04 1.90 1.92 2jopA5 ARG 121 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.87 2jopA5 ARG 121 HG2 0.02 0.09 -0.03 -0.04 1.67 1.71 2jopA5 ARG 121 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 2jopA5 ARG 121 HD2 -0.01 0.06 -0.11 -0.04 3.22 3.11 2jopA5 ARG 121 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2jopA5 ASN 122 H 0.02 0.00 -0.59 -0.55 8.53 7.42 2jopA5 ASN 122 HA 0.01 0.25 0.85 -0.75 4.76 5.12 2jopA5 ASN 122 HB2 0.02 -0.07 -0.20 -0.04 2.88 2.59 2jopA5 ASN 122 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 2jopA5 ASN 122 HD21 0.02 -0.10 -0.15 -0.04 7.03 6.76 2jopA5 ASN 122 HD22 0.00 0.06 -0.13 -0.04 7.74 7.63 2jopA5 ASP 123 H 0.03 0.17 0.10 -0.55 8.40 8.15 2jopA5 ASP 123 HA 0.05 0.12 0.42 -0.75 4.63 4.47 2jopA5 ASP 123 HB2 0.02 0.03 0.10 -0.04 2.71 2.81 2jopA5 ASP 123 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 2jopA5 MET 124 H 0.07 0.17 -0.11 -0.55 8.47 8.05 2jopA5 MET 124 HA 0.41 0.08 0.39 -0.75 4.52 4.65 2jopA5 MET 124 HB2 0.13 -0.11 -0.06 -0.04 2.15 2.08 2jopA5 MET 124 HB3 0.01 0.18 -0.15 -0.04 2.03 2.03 2jopA5 MET 124 HG2 0.04 -0.06 -0.11 -0.04 2.63 2.47 2jopA5 MET 124 HG3 0.07 0.02 -0.23 -0.04 2.56 2.38 2jopA5 MET 124 HE3 0.09 -0.01 -0.11 -0.04 2.10 2.02 2jopA5 CYS 125 H 0.26 0.11 0.08 -0.55 8.50 8.40 2jopA5 CYS 125 HA -0.04 0.23 0.71 -0.75 4.58 4.73 2jopA5 CYS 125 HB2 -0.06 0.10 0.05 -0.04 2.97 3.02 2jopA5 CYS 125 HB3 -0.09 -0.02 0.06 -0.04 2.97 2.88 2jopA5 HIS 126 H 0.22 -0.06 0.01 -0.55 8.41 8.04 2jopA5 HIS 126 HA 0.08 0.12 0.22 -0.75 4.63 4.29 2jopA5 HIS 126 HB2 0.07 -0.06 -0.20 -0.04 3.26 3.03 2jopA5 HIS 126 HB3 0.08 -0.03 -0.08 -0.04 3.20 3.13 2jopA5 HIS 126 HD2 0.05 -0.05 0.01 -0.04 6.97 6.93 2jopA5 HIS 126 HE1 0.04 -0.02 0.06 -0.04 7.75 7.78 2jopA5 SER 127 H 0.25 0.04 0.15 -0.55 8.46 8.35 2jopA5 SER 127 HA 0.33 0.23 0.33 -0.75 4.49 4.62 2jopA5 SER 127 HB2 0.15 0.44 0.17 -0.04 3.95 4.67 2jopA5 SER 127 HB3 0.23 0.01 -0.18 -0.04 3.93 3.95 2jopA5 LEU 128 H 0.19 -0.04 -0.21 -0.55 8.37 7.77 2jopA5 LEU 128 HA 0.12 -0.04 0.34 -0.75 4.35 4.02 2jopA5 LEU 128 HB2 0.12 -0.02 -0.04 -0.04 1.64 1.66 2jopA5 LEU 128 HB3 0.12 -0.04 -0.06 -0.04 1.64 1.62 2jopA5 LEU 128 HG 0.09 0.17 -0.38 -0.04 1.64 1.48 2jopA5 LEU 128 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 2jopA5 LEU 128 HD23 0.08 -0.01 -0.24 -0.04 0.89 0.69 2jopA5 GLY 129 H 0.14 0.08 -0.23 -0.55 8.43 7.87 2jopA5 GLY 129 HA2 0.13 -0.02 0.10 -0.51 4.01 3.71 2jopA5 GLY 129 HA3 0.12 0.11 0.31 -0.51 4.01 4.03 2jopA5 LEU 130 H -0.03 0.30 0.17 -0.55 8.37 8.27 2jopA5 LEU 130 HA 0.01 0.41 0.86 -0.75 4.35 4.88 2jopA5 LEU 130 HB2 0.08 -0.08 0.07 -0.04 1.64 1.67 2jopA5 LEU 130 HB3 0.07 -0.08 -0.08 -0.04 1.64 1.51 2jopA5 LEU 130 HG 0.11 0.13 -0.35 -0.04 1.64 1.49 2jopA5 LEU 130 HD13 0.27 -0.05 -0.03 -0.04 0.93 1.08 2jopA5 LEU 130 HD23 0.08 0.02 -0.18 -0.04 0.89 0.77 2jopA5 THR 131 H -0.04 0.63 0.08 -0.55 8.28 8.40 2jopA5 THR 131 HA -0.06 0.10 0.98 -0.75 4.39 4.66 2jopA5 THR 131 HB -0.00 0.04 0.06 -0.04 4.32 4.38 2jopA5 THR 131 HG23 0.01 0.08 -0.14 -0.04 1.22 1.13 2jopA5 CYS 132 H -0.02 0.15 -0.12 -0.55 8.50 7.96 2jopA5 CYS 132 HA -0.03 -0.25 0.09 -0.75 4.58 3.63 2jopA5 CYS 132 HB2 -0.01 -0.02 0.25 -0.04 2.97 3.15 2jopA5 CYS 132 HB3 -0.02 0.11 -0.05 -0.04 2.97 2.98 2jopA5 LEU 133 H -0.05 0.07 -1.19 -0.55 8.37 6.66 2jopA5 LEU 133 HA -0.02 0.02 0.25 -0.75 4.35 3.84 2jopA5 LEU 133 HB2 -0.01 -0.18 0.02 -0.04 1.64 1.42 2jopA5 LEU 133 HB3 0.00 0.39 0.36 -0.04 1.64 2.36 2jopA5 LEU 133 HG 0.04 0.00 -0.11 -0.04 1.64 1.53 2jopA5 LEU 133 HD13 0.05 -0.04 0.01 -0.04 0.93 0.90 2jopA5 LEU 133 HD23 0.02 -0.05 0.08 -0.04 0.89 0.90 2jopA5 GLU 134 H 0.02 0.64 0.09 -0.55 8.60 8.81 2jopA5 GLU 134 HA 0.07 0.09 0.22 -0.75 4.29 3.92 2jopA5 GLU 134 HB2 0.09 -0.04 0.04 -0.04 2.09 2.13 2jopA5 GLU 134 HB3 0.14 0.13 -0.13 -0.04 1.99 2.09 2jopA5 GLU 134 HG2 0.06 -0.04 -0.15 -0.04 2.34 2.17 2jopA5 GLU 134 HG3 0.04 0.02 0.00 -0.04 2.34 2.36