============================================================================= 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 -97.535 -8.695 -33.204 -99.200 -91.000 TRP6 4 1.020 -95.706 -8.262 -34.630 -99.200 -91.000 TYR 5 0.840 -104.062 -9.263 -32.793 -99.200 -91.000 PHE 9 1.000 -97.347 -5.624 -27.280 -99.200 -91.000 TYR 27 0.840 -95.014 -1.441 -21.651 -99.200 -91.000 TRP 32 1.040 -90.877 0.152 -23.376 -99.200 -91.000 TRP6 32 1.020 -91.756 0.381 -25.552 -99.200 -91.000 HIS 33 0.900 -88.686 -8.655 -22.460 -99.200 -91.000 TRP 40 1.040 -93.529 -14.127 -29.901 -99.200 -91.000 TRP6 40 1.020 -92.172 -12.204 -29.737 -99.200 -91.000 TRP 47 1.040 -90.257 -13.950 -39.884 -99.200 -91.000 TRP6 47 1.020 -91.637 -15.786 -39.347 -99.200 -91.000 PHE 71 1.000 -80.919 -1.417 -40.413 -99.200 -91.000 TYR 75 0.840 -81.089 -9.040 -33.065 -99.200 -91.000 TYR 84 0.840 -87.718 -19.645 -28.305 -99.200 -91.000 PHE 90 1.000 -95.041 -9.769 -29.652 -99.200 -91.000 HIS 95 0.900 -81.654 -13.137 -21.541 -99.200 -91.000 HIS 102 0.900 -77.695 -15.949 -38.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA45 ARG 25 H 0.02 0.05 0.00 -0.55 8.46 7.97 2jopA45 ARG 25 HA 0.05 -0.09 0.18 -0.75 4.34 3.72 2jopA45 ARG 25 HB2 0.04 -0.00 0.02 -0.04 1.90 1.91 2jopA45 ARG 25 HB3 0.03 -0.02 -0.06 -0.04 1.80 1.71 2jopA45 ARG 25 HG2 0.06 0.13 -0.20 -0.04 1.67 1.61 2jopA45 ARG 25 HG3 0.07 -0.02 -0.03 -0.04 1.67 1.64 2jopA45 ARG 25 HD2 0.05 -0.00 -0.14 -0.04 3.22 3.09 2jopA45 ARG 25 HD3 0.07 -0.06 -0.06 -0.04 3.22 3.14 2jopA45 LEU 26 H 0.08 0.11 -0.04 -0.55 8.37 7.97 2jopA45 LEU 26 HA 0.03 0.19 0.84 -0.75 4.35 4.65 2jopA45 LEU 26 HB2 0.20 0.18 -0.01 -0.04 1.64 1.97 2jopA45 LEU 26 HB3 0.28 0.04 0.04 -0.04 1.64 1.96 2jopA45 LEU 26 HG 0.07 -0.08 -0.05 -0.04 1.64 1.54 2jopA45 LEU 26 HD13 0.07 0.04 0.07 -0.04 0.93 1.06 2jopA45 LEU 26 HD23 0.04 0.04 -0.04 -0.04 0.89 0.89 2jopA45 SER 27 H -0.14 0.25 0.19 -0.55 8.46 8.21 2jopA45 SER 27 HA -0.25 0.54 1.09 -0.75 4.49 5.11 2jopA45 SER 27 HB2 -0.44 -0.11 0.04 -0.04 3.95 3.40 2jopA45 SER 27 HB3 -0.12 0.08 -0.11 -0.04 3.93 3.73 2jopA45 TRP 28 H -0.48 0.31 0.19 -0.55 7.97 7.45 2jopA45 TRP 28 HA -2.17 0.17 0.36 -0.75 4.62 2.23 2jopA45 TRP 28 HB2 -0.90 0.06 0.02 -0.04 3.23 2.37 2jopA45 TRP 28 HB3 -2.80 -0.02 0.00 -0.04 3.23 0.37 2jopA45 TRP 28 HD1 -0.36 -0.13 0.13 -0.04 7.22 6.81 2jopA45 TRP 28 HE1 -0.18 0.05 -0.13 -0.04 10.20 9.90 2jopA45 TRP 28 HE3 -0.18 0.02 -0.11 -0.04 7.59 7.27 2jopA45 TRP 28 HZ2 -0.22 0.04 -0.12 -0.04 7.44 7.11 2jopA45 TRP 28 HZ3 -0.03 0.03 -0.10 -0.04 7.13 6.98 2jopA45 TRP 28 HH2 -0.16 0.10 -0.08 -0.04 7.19 7.01 2jopA45 TYR 29 H -0.13 0.01 -0.31 -0.55 8.29 7.31 2jopA45 TYR 29 HA -0.44 0.24 0.71 -0.75 4.56 4.32 2jopA45 TYR 29 HB2 -0.26 0.02 0.16 -0.04 3.06 2.94 2jopA45 TYR 29 HB3 -0.41 -0.05 0.04 -0.04 2.98 2.52 2jopA45 TYR 29 HD2 -0.03 -0.03 -0.01 -0.04 7.15 7.03 2jopA45 TYR 29 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.73 2jopA45 ASP 30 H -0.44 0.21 -0.50 -0.55 8.40 7.12 2jopA45 ASP 30 HA -0.28 0.11 0.57 -0.75 4.63 4.27 2jopA45 ASP 30 HB2 -0.32 -0.04 0.14 -0.04 2.71 2.44 2jopA45 ASP 30 HB3 -0.06 0.04 0.08 -0.04 2.70 2.72 2jopA45 PRO 31 HA -0.03 0.13 0.37 -0.51 4.44 4.40 2jopA45 PRO 31 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.26 2jopA45 PRO 31 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 2jopA45 PRO 31 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 2jopA45 PRO 31 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2jopA45 PRO 31 HD2 -0.09 0.04 0.25 -0.04 3.68 3.83 2jopA45 PRO 31 HD3 -0.06 0.21 0.24 -0.04 3.65 4.00 2jopA45 ASP 32 H -0.02 0.04 -0.40 -0.55 8.40 7.47 2jopA45 ASP 32 HA -0.00 0.21 0.63 -0.75 4.63 4.72 2jopA45 ASP 32 HB2 -0.01 -0.03 0.00 -0.04 2.71 2.64 2jopA45 ASP 32 HB3 0.00 -0.02 0.03 -0.04 2.70 2.67 2jopA45 PHE 33 H 0.08 0.43 -0.58 -0.55 8.34 7.72 2jopA45 PHE 33 HA -0.05 0.11 0.94 -0.75 4.62 4.86 2jopA45 PHE 33 HB2 -0.14 -0.09 0.05 -0.04 3.15 2.93 2jopA45 PHE 33 HB3 -0.14 0.17 0.10 -0.04 3.06 3.15 2jopA45 PHE 33 HD2 -0.12 -0.04 -0.21 -0.04 7.28 6.88 2jopA45 PHE 33 HE2 -0.07 -0.10 -0.08 -0.04 7.38 7.09 2jopA45 PHE 33 HZ 0.10 -0.09 -0.26 -0.04 7.32 7.03 2jopA45 GLN 34 H -0.44 0.17 0.15 -0.55 8.47 7.81 2jopA45 GLN 34 HA 0.03 0.18 0.71 -0.75 4.36 4.53 2jopA45 GLN 34 HB2 -0.48 -0.06 0.12 -0.04 2.15 1.68 2jopA45 GLN 34 HB3 0.17 0.02 -0.04 -0.04 2.02 2.13 2jopA45 GLN 34 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.29 2jopA45 GLN 34 HG3 0.00 0.07 -0.08 -0.04 2.39 2.34 2jopA45 GLN 34 HE21 -0.03 0.02 -0.57 -0.04 6.97 6.35 2jopA45 GLN 34 HE22 -0.04 0.29 -0.19 -0.04 7.69 7.71 2jopA45 ALA 35 H 0.18 0.32 0.22 -0.55 8.40 8.58 2jopA45 ALA 35 HA 0.35 0.13 0.78 -0.75 4.34 4.84 2jopA45 ALA 35 HB3 0.32 0.00 -0.05 -0.04 1.41 1.64 2jopA45 ARG 36 H 0.37 0.67 0.34 -0.55 8.46 9.28 2jopA45 ARG 36 HA 0.13 0.07 0.44 -0.75 4.34 4.23 2jopA45 ARG 36 HB2 0.06 -0.05 0.19 -0.04 1.90 2.06 2jopA45 ARG 36 HB3 0.14 0.17 -0.09 -0.04 1.80 1.99 2jopA45 ARG 36 HG2 0.29 -0.08 -0.28 -0.04 1.67 1.55 2jopA45 ARG 36 HG3 0.05 0.04 -0.36 -0.04 1.67 1.36 2jopA45 ARG 36 HD2 -0.34 -0.05 -0.13 -0.04 3.22 2.67 2jopA45 ARG 36 HD3 -0.07 0.05 -0.05 -0.04 3.22 3.10 2jopA45 LEU 37 H 0.06 0.20 0.15 -0.55 8.37 8.23 2jopA45 LEU 37 HA 0.11 0.30 0.77 -0.75 4.35 4.78 2jopA45 LEU 37 HB2 0.02 0.06 -0.08 -0.04 1.64 1.60 2jopA45 LEU 37 HB3 0.03 -0.09 -0.26 -0.04 1.64 1.27 2jopA45 LEU 37 HG 0.05 -0.08 -0.22 -0.04 1.64 1.36 2jopA45 LEU 37 HD13 -0.03 -0.06 -0.43 -0.04 0.93 0.38 2jopA45 LEU 37 HD23 0.08 0.09 -0.39 -0.04 0.89 0.62 2jopA45 THR 38 H 0.08 0.75 0.27 -0.55 8.28 8.84 2jopA45 THR 38 HA 0.00 0.17 0.80 -0.75 4.39 4.60 2jopA45 THR 38 HB 0.01 -0.08 0.08 -0.04 4.32 4.28 2jopA45 THR 38 HG23 -0.06 0.01 -0.28 -0.04 1.22 0.86 2jopA45 ARG 39 H 0.01 0.20 0.16 -0.55 8.46 8.27 2jopA45 ARG 39 HA 0.02 0.05 0.35 -0.75 4.34 4.01 2jopA45 ARG 39 HB2 0.05 0.15 -0.09 -0.04 1.90 1.96 2jopA45 ARG 39 HB3 0.03 0.01 0.26 -0.04 1.80 2.07 2jopA45 ARG 39 HG2 0.04 0.01 -0.01 -0.04 1.67 1.66 2jopA45 ARG 39 HG3 0.03 0.02 0.06 -0.04 1.67 1.73 2jopA45 ARG 39 HD2 0.03 -0.10 -0.08 -0.04 3.22 3.04 2jopA45 ARG 39 HD3 0.07 0.04 -0.24 -0.04 3.22 3.04 2jopA45 SER 40 H 0.03 0.01 -0.36 -0.55 8.46 7.59 2jopA45 SER 40 HA 0.07 0.22 0.82 -0.75 4.49 4.84 2jopA45 SER 40 HB2 0.07 -0.14 0.27 -0.04 3.95 4.11 2jopA45 SER 40 HB3 0.11 -0.01 0.01 -0.04 3.93 4.00 2jopA45 ASN 41 H 0.05 0.19 0.16 -0.55 8.53 8.38 2jopA45 ASN 41 HA 0.01 0.23 0.81 -0.75 4.76 5.06 2jopA45 ASN 41 HB2 0.01 0.01 0.20 -0.04 2.88 3.06 2jopA45 ASN 41 HB3 0.02 0.03 -0.01 -0.04 2.79 2.79 2jopA45 ASN 41 HD21 0.02 0.01 -0.01 -0.04 7.03 7.02 2jopA45 ASN 41 HD22 0.04 0.01 -0.01 -0.04 7.74 7.73 2jopA45 SER 42 H 0.01 0.19 0.06 -0.55 8.46 8.17 2jopA45 SER 42 HA -0.01 0.19 0.98 -0.75 4.49 4.91 2jopA45 SER 42 HB2 0.00 0.06 -0.11 -0.04 3.95 3.85 2jopA45 SER 42 HB3 -0.03 0.21 0.21 -0.04 3.93 4.28 2jopA45 LYS 43 H -0.01 0.26 0.15 -0.55 8.42 8.26 2jopA45 LYS 43 HA -0.00 0.16 0.66 -0.75 4.32 4.38 2jopA45 LYS 43 HB2 -0.00 0.03 0.17 -0.04 1.87 2.03 2jopA45 LYS 43 HB3 -0.01 0.02 0.12 -0.04 1.79 1.88 2jopA45 LYS 43 HG2 -0.01 -0.08 0.12 -0.04 1.46 1.45 2jopA45 LYS 43 HG3 -0.01 0.07 -0.11 -0.04 1.46 1.37 2jopA45 LYS 43 HD2 -0.01 0.03 0.08 -0.04 1.69 1.76 2jopA45 LYS 43 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.62 2jopA45 LYS 43 HE2 -0.01 -0.09 0.03 -0.04 2.99 2.87 2jopA45 LYS 43 HE3 -0.01 0.21 0.02 -0.04 2.99 3.18 2jopA45 CYS 44 H -0.02 -0.00 -0.25 -0.55 8.50 7.68 2jopA45 CYS 44 HA -0.02 0.18 0.88 -0.75 4.58 4.87 2jopA45 CYS 44 HB2 -0.02 -0.00 0.04 -0.04 2.97 2.94 2jopA45 CYS 44 HB3 -0.02 0.14 0.20 -0.04 2.97 3.25 2jopA45 GLN 45 H -0.05 0.24 -0.45 -0.55 8.47 7.67 2jopA45 GLN 45 HA -0.19 0.16 0.67 -0.75 4.36 4.25 2jopA45 GLN 45 HB2 -0.12 0.12 -0.16 -0.04 2.15 1.95 2jopA45 GLN 45 HB3 -0.09 -0.11 0.03 -0.04 2.02 1.81 2jopA45 GLN 45 HG2 -0.62 -0.03 -0.17 -0.04 2.40 1.53 2jopA45 GLN 45 HG3 -0.53 0.06 0.05 -0.04 2.39 1.94 2jopA45 GLN 45 HE21 0.12 -0.01 -0.04 -0.04 6.97 7.00 2jopA45 GLN 45 HE22 -0.16 0.04 -0.05 -0.04 7.69 7.48 2jopA45 GLY 46 H -0.27 0.60 0.31 -0.55 8.43 8.52 2jopA45 GLY 46 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 2jopA45 GLY 46 HA3 -0.00 0.11 0.42 -0.51 4.01 4.03 2jopA45 GLN 47 H 0.09 0.38 0.23 -0.55 8.47 8.63 2jopA45 GLN 47 HA 0.15 0.09 0.83 -0.75 4.36 4.68 2jopA45 GLN 47 HB2 0.09 0.08 0.11 -0.04 2.15 2.39 2jopA45 GLN 47 HB3 0.17 0.05 0.05 -0.04 2.02 2.24 2jopA45 GLN 47 HG2 0.10 -0.05 0.01 -0.04 2.40 2.43 2jopA45 GLN 47 HG3 -0.10 0.03 0.00 -0.04 2.39 2.29 2jopA45 GLN 47 HE21 -0.47 0.06 -0.14 -0.04 6.97 6.39 2jopA45 GLN 47 HE22 -0.20 0.00 -0.27 -0.04 7.69 7.18 2jopA45 LEU 48 H 0.23 0.14 0.22 -0.55 8.37 8.41 2jopA45 LEU 48 HA 0.20 0.14 0.34 -0.75 4.35 4.28 2jopA45 LEU 48 HB2 0.22 -0.03 0.05 -0.04 1.64 1.85 2jopA45 LEU 48 HB3 0.25 0.07 0.03 -0.04 1.64 1.95 2jopA45 LEU 48 HG 0.29 -0.03 -0.13 -0.04 1.64 1.72 2jopA45 LEU 48 HD13 0.37 -0.00 -0.29 -0.04 0.93 0.96 2jopA45 LEU 48 HD23 0.25 0.04 -0.13 -0.04 0.89 1.01 2jopA45 GLU 49 H 0.27 0.80 0.40 -0.55 8.60 9.52 2jopA45 GLU 49 HA 0.34 0.26 0.78 -0.75 4.29 4.91 2jopA45 GLU 49 HB2 0.22 -0.02 -0.15 -0.04 2.09 2.10 2jopA45 GLU 49 HB3 0.26 0.01 -0.07 -0.04 1.99 2.16 2jopA45 GLU 49 HG2 0.92 -0.05 -0.48 -0.04 2.34 2.69 2jopA45 GLU 49 HG3 0.41 0.05 -0.62 -0.04 2.34 2.14 2jopA45 VAL 50 H 0.40 0.58 0.18 -0.55 8.24 8.85 2jopA45 VAL 50 HA 0.30 0.19 1.09 -0.75 4.13 4.96 2jopA45 VAL 50 HB 0.60 0.03 -0.12 -0.04 2.12 2.59 2jopA45 VAL 50 HG13 0.56 -0.00 -0.09 -0.04 0.97 1.40 2jopA45 VAL 50 HG23 0.56 -0.02 -0.02 -0.04 0.95 1.43 2jopA45 TYR 51 H -0.52 0.79 0.26 -0.55 8.29 8.27 2jopA45 TYR 51 HA -0.94 0.17 0.65 -0.75 4.56 3.69 2jopA45 TYR 51 HB2 -3.32 -0.01 -0.08 -0.04 3.06 -0.39 2jopA45 TYR 51 HB3 -1.24 0.00 0.21 -0.04 2.98 1.92 2jopA45 TYR 51 HD2 -1.06 -0.03 -0.20 -0.04 7.15 5.82 2jopA45 TYR 51 HE2 -0.21 0.13 -0.09 -0.04 6.85 6.64 2jopA45 LEU 52 H -0.57 0.67 0.15 -0.55 8.37 8.08 2jopA45 LEU 52 HA -0.44 0.17 0.97 -0.75 4.35 4.30 2jopA45 LEU 52 HB2 0.08 0.06 0.04 -0.04 1.64 1.78 2jopA45 LEU 52 HB3 0.36 0.02 -0.07 -0.04 1.64 1.91 2jopA45 LEU 52 HG -0.09 0.21 0.14 -0.04 1.64 1.86 2jopA45 LEU 52 HD13 -0.06 -0.04 0.06 -0.04 0.93 0.84 2jopA45 LEU 52 HD23 0.51 -0.02 -0.10 -0.04 0.89 1.24 2jopA45 LYS 53 H -0.36 0.24 0.05 -0.55 8.42 7.79 2jopA45 LYS 53 HA -0.20 0.06 0.39 -0.75 4.32 3.81 2jopA45 LYS 53 HB2 -0.18 0.17 0.23 -0.04 1.87 2.05 2jopA45 LYS 53 HB3 -0.11 0.02 0.07 -0.04 1.79 1.73 2jopA45 LYS 53 HG2 -0.06 -0.05 -0.15 -0.04 1.46 1.16 2jopA45 LYS 53 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.37 2jopA45 LYS 53 HD2 -0.07 0.01 0.08 -0.04 1.69 1.68 2jopA45 LYS 53 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2jopA45 LYS 53 HE2 -0.02 0.01 0.02 -0.04 2.99 2.95 2jopA45 LYS 53 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2jopA45 ASP 54 H -0.61 0.61 -0.76 -0.55 8.40 7.09 2jopA45 ASP 54 HA -0.20 0.06 0.33 -0.75 4.63 4.07 2jopA45 ASP 54 HB2 0.05 -0.01 0.04 -0.04 2.71 2.75 2jopA45 ASP 54 HB3 -0.06 0.23 -0.20 -0.04 2.70 2.63 2jopA45 GLY 55 H -0.34 0.29 0.22 -0.55 8.43 8.05 2jopA45 GLY 55 HA2 -0.07 0.09 0.54 -0.51 4.01 4.06 2jopA45 GLY 55 HA3 -0.49 0.04 0.38 -0.51 4.01 3.43 2jopA45 TRP 56 H 0.28 0.27 0.17 -0.55 7.97 8.15 2jopA45 TRP 56 HA 0.12 0.22 0.61 -0.75 4.62 4.82 2jopA45 TRP 56 HB2 0.09 -0.00 0.16 -0.04 3.23 3.44 2jopA45 TRP 56 HB3 0.10 -0.01 -0.03 -0.04 3.23 3.25 2jopA45 TRP 56 HD1 0.09 0.05 0.00 -0.04 7.22 7.32 2jopA45 TRP 56 HE1 -0.29 0.01 -0.07 -0.04 10.20 9.81 2jopA45 TRP 56 HE3 0.12 -0.03 -0.53 -0.04 7.59 7.11 2jopA45 TRP 56 HZ2 -0.22 0.01 -0.10 -0.04 7.44 7.10 2jopA45 TRP 56 HZ3 0.08 0.09 -0.28 -0.04 7.13 6.98 2jopA45 TRP 56 HH2 -0.03 -0.02 -0.24 -0.04 7.19 6.87 2jopA45 HIS 57 H 0.16 0.75 0.17 -0.55 8.41 8.94 2jopA45 HIS 57 HA 0.14 0.09 0.45 -0.75 4.63 4.55 2jopA45 HIS 57 HB2 0.16 0.04 0.15 -0.04 3.26 3.57 2jopA45 HIS 57 HB3 0.08 -0.03 -0.13 -0.04 3.20 3.08 2jopA45 HIS 57 HD2 0.08 0.08 -0.14 -0.04 6.97 6.94 2jopA45 HIS 57 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 2jopA45 MET 58 H 0.22 0.27 0.25 -0.55 8.47 8.67 2jopA45 MET 58 HA 0.23 0.17 0.88 -0.75 4.52 5.06 2jopA45 MET 58 HB2 0.16 -0.00 0.11 -0.04 2.15 2.38 2jopA45 MET 58 HB3 0.12 0.18 0.22 -0.04 2.03 2.51 2jopA45 MET 58 HG2 0.21 -0.07 -0.23 -0.04 2.63 2.50 2jopA45 MET 58 HG3 0.17 0.06 -0.08 -0.04 2.56 2.67 2jopA45 MET 58 HE3 0.09 -0.00 -0.07 -0.04 2.10 2.08 2jopA45 VAL 59 H 0.23 0.68 0.35 -0.55 8.24 8.95 2jopA45 VAL 59 HA -0.02 0.21 0.97 -0.75 4.13 4.54 2jopA45 VAL 59 HB 0.16 -0.02 -0.18 -0.04 2.12 2.04 2jopA45 VAL 59 HG13 0.33 0.00 -0.17 -0.04 0.97 1.09 2jopA45 VAL 59 HG23 -0.02 0.05 0.02 -0.04 0.95 0.96 2jopA45 CYS 60 H -0.22 0.41 0.32 -0.55 8.50 8.47 2jopA45 CYS 60 HA -0.04 0.19 0.85 -0.75 4.58 4.83 2jopA45 CYS 60 HB2 -0.33 -0.04 0.01 -0.04 2.97 2.57 2jopA45 CYS 60 HB3 -1.68 0.09 0.07 -0.04 2.97 1.41 2jopA45 SER 61 H 0.26 0.35 0.16 -0.55 8.46 8.68 2jopA45 SER 61 HA 0.18 0.07 0.15 -0.75 4.49 4.13 2jopA45 SER 61 HB2 0.25 -0.06 -0.22 -0.04 3.95 3.89 2jopA45 SER 61 HB3 0.21 0.05 -0.02 -0.04 3.93 4.12 2jopA45 GLN 62 H 0.10 0.21 -1.01 -0.55 8.47 7.22 2jopA45 GLN 62 HA 0.72 0.23 0.83 -0.75 4.36 5.39 2jopA45 GLN 62 HB2 0.20 -0.16 0.17 -0.04 2.15 2.33 2jopA45 GLN 62 HB3 0.27 0.03 -0.24 -0.04 2.02 2.04 2jopA45 GLN 62 HG2 0.05 0.07 -0.05 -0.04 2.40 2.43 2jopA45 GLN 62 HG3 0.04 -0.10 -0.16 -0.04 2.39 2.12 2jopA45 GLN 62 HE21 -0.03 0.55 0.07 -0.04 6.97 7.52 2jopA45 GLN 62 HE22 -0.10 -0.05 -0.13 -0.04 7.69 7.37 2jopA45 SER 63 H 0.10 0.36 0.11 -0.55 8.46 8.49 2jopA45 SER 63 HA -0.24 0.13 0.41 -0.75 4.49 4.05 2jopA45 SER 63 HB2 -0.11 0.06 0.07 -0.04 3.95 3.93 2jopA45 SER 63 HB3 -0.86 0.10 0.23 -0.04 3.93 3.36 2jopA45 TRP 64 H -0.61 0.80 -0.09 -0.55 7.97 7.53 2jopA45 TRP 64 HA -0.15 -0.11 -0.06 -0.75 4.62 3.55 2jopA45 TRP 64 HB2 -0.34 0.18 -0.13 -0.04 3.23 2.91 2jopA45 TRP 64 HB3 -0.21 -0.02 -0.53 -0.04 3.23 2.42 2jopA45 TRP 64 HD1 -0.20 0.08 -0.38 -0.04 7.22 6.68 2jopA45 TRP 64 HE1 -0.37 0.13 -0.01 -0.04 10.20 9.90 2jopA45 TRP 64 HE3 -0.47 0.06 -0.50 -0.04 7.59 6.64 2jopA45 TRP 64 HZ2 -0.91 -0.03 -0.11 -0.04 7.44 6.34 2jopA45 TRP 64 HZ3 -0.39 0.06 -0.14 -0.04 7.13 6.62 2jopA45 TRP 64 HH2 -0.49 0.05 -0.12 -0.04 7.19 6.60 2jopA45 GLY 65 H 0.22 0.41 0.12 -0.55 8.43 8.64 2jopA45 GLY 65 HA2 0.26 0.09 0.44 -0.51 4.01 4.29 2jopA45 GLY 65 HA3 0.55 -0.03 0.25 -0.51 4.01 4.28 2jopA45 ARG 66 H 0.31 0.12 -0.61 -0.55 8.46 7.72 2jopA45 ARG 66 HA 0.07 0.08 0.32 -0.75 4.34 4.06 2jopA45 ARG 66 HB2 0.09 0.22 0.06 -0.04 1.90 2.22 2jopA45 ARG 66 HB3 0.03 -0.06 -0.06 -0.04 1.80 1.67 2jopA45 ARG 66 HG2 -0.10 -0.05 -0.11 -0.04 1.67 1.37 2jopA45 ARG 66 HG3 0.08 0.16 -0.40 -0.04 1.67 1.46 2jopA45 ARG 66 HD2 0.41 -0.05 -0.06 -0.04 3.22 3.48 2jopA45 ARG 66 HD3 0.13 0.03 -0.07 -0.04 3.22 3.27 2jopA45 SER 67 H 0.09 0.34 0.16 -0.55 8.46 8.50 2jopA45 SER 67 HA -0.29 0.21 0.85 -0.75 4.49 4.51 2jopA45 SER 67 HB2 -1.43 0.11 -0.16 -0.04 3.95 2.42 2jopA45 SER 67 HB3 -0.18 0.00 -0.04 -0.04 3.93 3.68 2jopA45 SER 68 H -0.14 0.19 0.11 -0.55 8.46 8.07 2jopA45 SER 68 HA 0.03 0.19 0.86 -0.75 4.49 4.82 2jopA45 SER 68 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 2jopA45 SER 68 HB3 -0.01 0.03 -0.04 -0.04 3.93 3.87 2jopA45 LYS 69 H -0.13 -0.05 -0.10 -0.55 8.42 7.58 2jopA45 LYS 69 HA -0.00 0.24 0.92 -0.75 4.32 4.72 2jopA45 LYS 69 HB2 -0.05 0.03 -0.13 -0.04 1.87 1.68 2jopA45 LYS 69 HB3 -0.10 -0.07 0.15 -0.04 1.79 1.73 2jopA45 LYS 69 HG2 -0.03 0.04 -0.19 -0.04 1.46 1.24 2jopA45 LYS 69 HG3 -0.02 0.03 0.01 -0.04 1.46 1.43 2jopA45 LYS 69 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 2jopA45 LYS 69 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 2jopA45 LYS 69 HE2 -0.08 -0.05 0.02 -0.04 2.99 2.84 2jopA45 LYS 69 HE3 -0.05 0.04 -0.02 -0.04 2.99 2.92 2jopA45 GLN 70 H -0.19 0.18 0.16 -0.55 8.47 8.06 2jopA45 GLN 70 HA 0.02 0.06 0.44 -0.75 4.36 4.12 2jopA45 GLN 70 HB2 0.07 0.20 -0.01 -0.04 2.15 2.37 2jopA45 GLN 70 HB3 0.04 0.17 -0.08 -0.04 2.02 2.10 2jopA45 GLN 70 HG2 0.01 0.06 -0.15 -0.04 2.40 2.28 2jopA45 GLN 70 HG3 -0.04 -0.18 -0.18 -0.04 2.39 1.95 2jopA45 GLN 70 HE21 0.07 0.22 -0.26 -0.04 6.97 6.96 2jopA45 GLN 70 HE22 0.06 -0.10 -0.51 -0.04 7.69 7.10 2jopA45 TRP 71 H 0.28 0.22 0.05 -0.55 7.97 7.97 2jopA45 TRP 71 HA 0.05 0.15 0.92 -0.75 4.62 4.99 2jopA45 TRP 71 HB2 0.07 0.05 0.00 -0.04 3.23 3.32 2jopA45 TRP 71 HB3 0.06 -0.04 -0.00 -0.04 3.23 3.21 2jopA45 TRP 71 HD1 0.08 0.03 -0.04 -0.04 7.22 7.25 2jopA45 TRP 71 HE1 0.05 -0.06 0.06 -0.04 10.20 10.20 2jopA45 TRP 71 HE3 0.05 -0.06 0.04 -0.04 7.59 7.58 2jopA45 TRP 71 HZ2 0.03 -0.04 -0.36 -0.04 7.44 7.03 2jopA45 TRP 71 HZ3 0.04 0.00 -0.01 -0.04 7.13 7.12 2jopA45 TRP 71 HH2 0.04 0.03 -0.13 -0.04 7.19 7.09 2jopA45 GLU 72 H 0.26 0.13 0.13 -0.55 8.60 8.57 2jopA45 GLU 72 HA 0.12 0.28 0.84 -0.75 4.29 4.78 2jopA45 GLU 72 HB2 0.08 0.00 0.00 -0.04 2.09 2.13 2jopA45 GLU 72 HB3 0.10 -0.01 0.03 -0.04 1.99 2.07 2jopA45 GLU 72 HG2 0.06 -0.00 0.12 -0.04 2.34 2.48 2jopA45 GLU 72 HG3 0.06 0.05 0.09 -0.04 2.34 2.51 2jopA45 ASP 73 H 0.25 -0.00 -0.08 -0.55 8.40 8.02 2jopA45 ASP 73 HA 0.08 0.30 0.91 -0.75 4.63 5.16 2jopA45 ASP 73 HB2 0.09 0.05 -0.01 -0.04 2.71 2.79 2jopA45 ASP 73 HB3 0.11 -0.02 0.19 -0.04 2.70 2.93 2jopA45 PRO 74 HA 0.06 0.11 0.52 -0.51 4.44 4.62 2jopA45 PRO 74 HB2 0.05 0.51 0.22 -0.04 2.28 3.02 2jopA45 PRO 74 HB3 0.11 -0.12 0.12 -0.04 2.02 2.08 2jopA45 PRO 74 HG2 0.03 0.07 -0.15 -0.04 2.03 1.94 2jopA45 PRO 74 HG3 0.06 0.02 0.07 -0.04 2.03 2.13 2jopA45 PRO 74 HD2 0.04 0.08 0.07 -0.04 3.68 3.83 2jopA45 PRO 74 HD3 0.09 0.22 -0.27 -0.04 3.65 3.65 2jopA45 SER 75 H 0.00 0.09 -0.72 -0.55 8.46 7.28 2jopA45 SER 75 HA -0.09 0.17 0.44 -0.75 4.49 4.25 2jopA45 SER 75 HB2 -0.03 0.08 0.02 -0.04 3.95 3.97 2jopA45 SER 75 HB3 -0.06 0.07 0.03 -0.04 3.93 3.93 2jopA45 GLN 76 H -0.17 0.18 0.08 -0.55 8.47 8.01 2jopA45 GLN 76 HA -0.30 0.06 0.40 -0.75 4.36 3.76 2jopA45 GLN 76 HB2 -0.21 0.28 0.18 -0.04 2.15 2.36 2jopA45 GLN 76 HB3 -0.38 -0.04 -0.00 -0.04 2.02 1.56 2jopA45 GLN 76 HG2 -0.03 -0.07 -0.39 -0.04 2.40 1.87 2jopA45 GLN 76 HG3 0.14 0.06 -0.12 -0.04 2.39 2.43 2jopA45 GLN 76 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.83 2jopA45 GLN 76 HE22 -0.13 0.03 0.00 -0.04 7.69 7.54 2jopA45 ALA 77 H -0.62 0.81 -0.64 -0.55 8.40 7.40 2jopA45 ALA 77 HA -0.86 0.18 0.48 -0.75 4.34 3.39 2jopA45 ALA 77 HB3 -0.62 0.05 0.02 -0.04 1.41 0.82 2jopA45 SER 78 H -0.30 0.04 -0.88 -0.55 8.46 6.77 2jopA45 SER 78 HA -0.12 0.09 0.32 -0.75 4.49 4.03 2jopA45 SER 78 HB2 -0.10 0.09 -0.04 -0.04 3.95 3.86 2jopA45 SER 78 HB3 -0.11 0.01 0.07 -0.04 3.93 3.86 2jopA45 LYS 79 H -0.21 0.20 -0.29 -0.55 8.42 7.56 2jopA45 LYS 79 HA -0.08 0.05 0.31 -0.75 4.32 3.84 2jopA45 LYS 79 HB2 -0.11 -0.01 0.07 -0.04 1.87 1.77 2jopA45 LYS 79 HB3 -0.17 0.07 0.04 -0.04 1.79 1.69 2jopA45 LYS 79 HG2 -0.05 -0.06 0.04 -0.04 1.46 1.35 2jopA45 LYS 79 HG3 -0.06 0.02 -0.09 -0.04 1.46 1.29 2jopA45 LYS 79 HD2 -0.04 -0.07 -0.47 -0.04 1.69 1.08 2jopA45 LYS 79 HD3 -0.02 0.07 -0.05 -0.04 1.68 1.63 2jopA45 LYS 79 HE2 -0.14 -0.17 -0.09 -0.04 2.99 2.55 2jopA45 LYS 79 HE3 0.00 0.17 -0.01 -0.04 2.99 3.11 2jopA45 VAL 80 H -0.16 0.21 -0.44 -0.55 8.24 7.30 2jopA45 VAL 80 HA -0.01 0.14 0.44 -0.75 4.13 3.95 2jopA45 VAL 80 HB 0.05 0.26 0.07 -0.04 2.12 2.46 2jopA45 VAL 80 HG13 -0.08 -0.02 0.01 -0.04 0.97 0.84 2jopA45 VAL 80 HG23 -0.03 0.09 -0.03 -0.04 0.95 0.95 2jopA45 CYS 81 H -0.07 0.36 -0.06 -0.55 8.50 8.19 2jopA45 CYS 81 HA -0.01 0.11 0.40 -0.75 4.58 4.32 2jopA45 CYS 81 HB2 -0.04 0.14 -0.36 -0.04 2.97 2.66 2jopA45 CYS 81 HB3 -0.02 0.01 -0.17 -0.04 2.97 2.74 2jopA45 GLN 82 H -0.05 0.45 -0.34 -0.55 8.47 7.98 2jopA45 GLN 82 HA -0.03 0.03 0.49 -0.75 4.36 4.10 2jopA45 GLN 82 HB2 -0.05 0.11 0.06 -0.04 2.15 2.22 2jopA45 GLN 82 HB3 -0.04 0.17 0.15 -0.04 2.02 2.26 2jopA45 GLN 82 HG2 -0.03 0.00 -0.19 -0.04 2.40 2.14 2jopA45 GLN 82 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.28 2jopA45 GLN 82 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 2jopA45 GLN 82 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 2jopA45 ARG 83 H -0.02 0.49 -0.18 -0.55 8.46 8.19 2jopA45 ARG 83 HA -0.01 0.06 0.53 -0.75 4.34 4.16 2jopA45 ARG 83 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 2jopA45 ARG 83 HB3 0.00 -0.06 0.15 -0.04 1.80 1.85 2jopA45 ARG 83 HG2 -0.01 -0.07 0.04 -0.04 1.67 1.58 2jopA45 ARG 83 HG3 -0.02 0.20 0.14 -0.04 1.67 1.95 2jopA45 ARG 83 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.18 2jopA45 ARG 83 HD3 -0.01 -0.04 0.05 -0.04 3.22 3.18 2jopA45 LEU 84 H -0.01 0.16 -0.59 -0.55 8.37 7.38 2jopA45 LEU 84 HA -0.00 0.14 0.81 -0.75 4.35 4.54 2jopA45 LEU 84 HB2 -0.00 -0.05 0.14 -0.04 1.64 1.69 2jopA45 LEU 84 HB3 -0.00 -0.09 0.12 -0.04 1.64 1.63 2jopA45 LEU 84 HG 0.02 0.31 0.05 -0.04 1.64 1.98 2jopA45 LEU 84 HD13 0.03 -0.00 0.06 -0.04 0.93 0.97 2jopA45 LEU 84 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 2jopA45 ASN 85 H -0.01 0.28 -0.61 -0.55 8.53 7.64 2jopA45 ASN 85 HA -0.01 0.06 0.36 -0.75 4.76 4.41 2jopA45 ASN 85 HB2 -0.01 -0.08 0.19 -0.04 2.88 2.95 2jopA45 ASN 85 HB3 -0.01 0.02 0.01 -0.04 2.79 2.78 2jopA45 ASN 85 HD21 -0.01 -0.06 0.14 -0.04 7.03 7.06 2jopA45 ASN 85 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.63 2jopA45 CYS 86 H -0.02 0.65 -0.30 -0.55 8.50 8.28 2jopA45 CYS 86 HA -0.01 0.15 0.71 -0.75 4.58 4.67 2jopA45 CYS 86 HB2 -0.02 -0.04 -0.04 -0.04 2.97 2.83 2jopA45 CYS 86 HB3 -0.02 -0.00 0.14 -0.04 2.97 3.05 2jopA45 GLY 87 H -0.02 0.08 -0.35 -0.55 8.43 7.59 2jopA45 GLY 87 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.66 2jopA45 GLY 87 HA3 -0.02 0.07 0.51 -0.51 4.01 4.06 2jopA45 ASP 88 H -0.02 0.11 0.09 -0.55 8.40 8.04 2jopA45 ASP 88 HA -0.04 0.07 0.46 -0.75 4.63 4.36 2jopA45 ASP 88 HB2 -0.02 0.01 0.10 -0.04 2.71 2.76 2jopA45 ASP 88 HB3 -0.03 0.07 0.10 -0.04 2.70 2.80 2jopA45 PRO 89 HA -0.05 0.01 0.26 -0.51 4.44 4.14 2jopA45 PRO 89 HB2 -0.08 0.37 -0.13 -0.04 2.28 2.41 2jopA45 PRO 89 HB3 -0.14 -0.12 -0.77 -0.04 2.02 0.94 2jopA45 PRO 89 HG2 -0.06 0.24 -0.10 -0.04 2.03 2.07 2jopA45 PRO 89 HG3 -0.12 -0.29 -0.03 -0.04 2.03 1.54 2jopA45 PRO 89 HD2 -0.05 0.11 0.13 -0.04 3.68 3.83 2jopA45 PRO 89 HD3 -0.08 0.04 0.16 -0.04 3.65 3.73 2jopA45 LEU 90 H -0.02 0.10 0.03 -0.55 8.37 7.94 2jopA45 LEU 90 HA -0.00 0.19 -1.06 -0.75 4.35 2.72 2jopA45 LEU 90 HB2 0.05 0.05 -0.18 -0.04 1.64 1.53 2jopA45 LEU 90 HB3 0.01 -0.02 -0.39 -0.04 1.64 1.20 2jopA45 LEU 90 HG 0.02 -0.00 -0.03 -0.04 1.64 1.59 2jopA45 LEU 90 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.82 2jopA45 LEU 90 HD23 0.11 0.02 -0.18 -0.04 0.89 0.79 2jopA45 SER 91 H 0.01 0.71 0.12 -0.55 8.46 8.75 2jopA45 SER 91 HA 0.05 0.01 0.60 -0.75 4.49 4.40 2jopA45 SER 91 HB2 0.03 0.18 0.07 -0.04 3.95 4.19 2jopA45 SER 91 HB3 0.03 0.14 0.00 -0.04 3.93 4.06 2jopA45 LEU 92 H 0.11 0.13 0.15 -0.55 8.37 8.22 2jopA45 LEU 92 HA 0.16 0.32 0.82 -0.75 4.35 4.90 2jopA45 LEU 92 HB2 0.24 0.01 0.11 -0.04 1.64 1.96 2jopA45 LEU 92 HB3 0.36 -0.17 0.03 -0.04 1.64 1.82 2jopA45 LEU 92 HG 0.14 0.11 -0.14 -0.04 1.64 1.71 2jopA45 LEU 92 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.80 2jopA45 LEU 92 HD23 0.25 0.03 0.03 -0.04 0.89 1.15 2jopA45 GLY 93 H 0.17 0.51 0.21 -0.55 8.43 8.78 2jopA45 GLY 93 HA2 0.13 0.02 0.39 -0.51 4.01 4.04 2jopA45 GLY 93 HA3 0.11 0.15 0.49 -0.51 4.01 4.26 2jopA45 PRO 94 HA 0.17 0.01 0.48 -0.51 4.44 4.59 2jopA45 PRO 94 HB2 0.06 0.09 -0.05 -0.04 2.28 2.35 2jopA45 PRO 94 HB3 0.10 -0.08 -0.11 -0.04 2.02 1.89 2jopA45 PRO 94 HG2 0.06 0.05 0.10 -0.04 2.03 2.19 2jopA45 PRO 94 HG3 0.05 0.04 0.06 -0.04 2.03 2.14 2jopA45 PRO 94 HD2 0.08 0.11 0.21 -0.04 3.68 4.04 2jopA45 PRO 94 HD3 0.10 0.24 0.22 -0.04 3.65 4.16 2jopA45 PHE 95 H 0.22 0.32 0.26 -0.55 8.34 8.58 2jopA45 PHE 95 HA 0.03 0.18 0.74 -0.75 4.62 4.82 2jopA45 PHE 95 HB2 0.05 0.05 0.02 -0.04 3.15 3.23 2jopA45 PHE 95 HB3 0.03 -0.11 0.16 -0.04 3.06 3.11 2jopA45 PHE 95 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 2jopA45 PHE 95 HE2 0.01 -0.00 -0.07 -0.04 7.38 7.28 2jopA45 PHE 95 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.19 2jopA45 LEU 96 H -0.01 0.02 0.07 -0.55 8.37 7.90 2jopA45 LEU 96 HA -0.43 0.21 0.75 -0.75 4.35 4.13 2jopA45 LEU 96 HB2 -0.21 -0.08 0.23 -0.04 1.64 1.53 2jopA45 LEU 96 HB3 -0.55 0.01 0.07 -0.04 1.64 1.13 2jopA45 LEU 96 HG 0.04 -0.11 0.02 -0.04 1.64 1.55 2jopA45 LEU 96 HD13 -0.18 0.01 -0.25 -0.04 0.93 0.48 2jopA45 LEU 96 HD23 0.05 0.00 0.02 -0.04 0.89 0.92 2jopA45 LYS 97 H -0.14 0.18 0.17 -0.55 8.42 8.08 2jopA45 LYS 97 HA -0.04 0.12 1.00 -0.75 4.32 4.65 2jopA45 LYS 97 HB2 -0.06 0.01 0.11 -0.04 1.87 1.90 2jopA45 LYS 97 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.76 2jopA45 LYS 97 HG2 -0.09 -0.03 -0.18 -0.04 1.46 1.12 2jopA45 LYS 97 HG3 -0.05 0.00 -0.02 -0.04 1.46 1.35 2jopA45 LYS 97 HD2 -0.04 0.20 -0.16 -0.04 1.69 1.65 2jopA45 LYS 97 HD3 -0.05 0.04 -0.11 -0.04 1.68 1.52 2jopA45 LYS 97 HE2 -0.01 -0.07 0.06 -0.04 2.99 2.92 2jopA45 LYS 97 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 2jopA45 THR 98 H 0.02 0.03 0.11 -0.55 8.28 7.90 2jopA45 THR 98 HA 0.07 -0.08 0.42 -0.75 4.39 4.05 2jopA45 THR 98 HB 0.03 0.13 0.07 -0.04 4.32 4.52 2jopA45 THR 98 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2jopA45 TYR 99 H 0.19 0.08 0.07 -0.55 8.29 8.08 2jopA45 TYR 99 HA 0.03 0.23 0.78 -0.75 4.56 4.85 2jopA45 TYR 99 HB2 0.01 0.19 0.03 -0.04 3.06 3.25 2jopA45 TYR 99 HB3 0.01 -0.17 0.07 -0.04 2.98 2.84 2jopA45 TYR 99 HD2 0.04 0.01 -0.33 -0.04 7.15 6.82 2jopA45 TYR 99 HE2 0.08 0.02 -0.06 -0.04 6.85 6.86 2jopA45 THR 100 H 0.26 0.17 0.07 -0.55 8.28 8.24 2jopA45 THR 100 HA 0.08 0.26 0.76 -0.75 4.39 4.73 2jopA45 THR 100 HB 0.08 -0.09 0.15 -0.04 4.32 4.42 2jopA45 THR 100 HG23 0.05 -0.06 0.02 -0.04 1.22 1.19 2jopA45 PRO 101 HA 0.00 0.07 0.36 -0.51 4.44 4.36 2jopA45 PRO 101 HB2 0.07 0.03 0.17 -0.04 2.28 2.51 2jopA45 PRO 101 HB3 0.03 0.14 0.23 -0.04 2.02 2.37 2jopA45 PRO 101 HG2 0.05 0.03 0.01 -0.04 2.03 2.08 2jopA45 PRO 101 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 2jopA45 PRO 101 HD2 0.05 0.10 0.18 -0.04 3.68 3.98 2jopA45 PRO 101 HD3 0.05 0.16 0.12 -0.04 3.65 3.94 2jopA45 GLN 102 H 0.06 -0.08 -1.00 -0.55 8.47 6.91 2jopA45 GLN 102 HA 0.18 0.22 0.89 -0.75 4.36 4.89 2jopA45 GLN 102 HB2 0.06 0.01 -0.01 -0.04 2.15 2.17 2jopA45 GLN 102 HB3 0.06 -0.13 0.12 -0.04 2.02 2.03 2jopA45 GLN 102 HG2 0.08 0.04 -0.16 -0.04 2.40 2.32 2jopA45 GLN 102 HG3 0.07 0.02 0.01 -0.04 2.39 2.46 2jopA45 GLN 102 HE21 0.04 0.01 -0.01 -0.04 6.97 6.96 2jopA45 GLN 102 HE22 0.03 0.00 -0.01 -0.04 7.69 7.68 2jopA45 SER 103 H 0.05 0.00 0.12 -0.55 8.46 8.09 2jopA45 SER 103 HA 0.05 0.13 0.58 -0.75 4.49 4.50 2jopA45 SER 103 HB2 0.06 -0.00 0.10 -0.04 3.95 4.06 2jopA45 SER 103 HB3 0.06 0.02 0.11 -0.04 3.93 4.08 2jopA45 SER 104 H 0.03 0.25 0.15 -0.55 8.46 8.34 2jopA45 SER 104 HA 0.03 0.40 0.92 -0.75 4.49 5.09 2jopA45 SER 104 HB2 0.11 -0.07 0.09 -0.04 3.95 4.05 2jopA45 SER 104 HB3 0.16 0.01 0.01 -0.04 3.93 4.06 2jopA45 ILE 105 H -0.12 0.65 0.43 -0.55 8.25 8.66 2jopA45 ILE 105 HA -0.32 0.06 1.01 -0.75 4.18 4.17 2jopA45 ILE 105 HB -0.38 0.29 0.11 -0.04 1.89 1.87 2jopA45 ILE 105 HG12 -0.64 -0.02 -0.12 -0.04 1.49 0.67 2jopA45 ILE 105 HG13 -0.19 0.21 -0.06 -0.04 1.21 1.12 2jopA45 ILE 105 HG23 -0.69 -0.01 -0.25 -0.04 0.93 -0.06 2jopA45 ILE 105 HD13 -0.21 -0.06 -0.26 -0.04 0.88 0.31 2jopA45 ILE 106 H -0.26 0.34 0.00 -0.55 8.25 7.79 2jopA45 ILE 106 HA -0.41 0.06 0.96 -0.75 4.18 4.04 2jopA45 ILE 106 HB -0.26 0.05 -0.04 -0.04 1.89 1.61 2jopA45 ILE 106 HG12 -0.30 -0.01 -0.05 -0.04 1.49 1.09 2jopA45 ILE 106 HG13 -0.23 -0.06 -0.24 -0.04 1.21 0.63 2jopA45 ILE 106 HG23 -0.67 0.03 -0.14 -0.04 0.93 0.11 2jopA45 ILE 106 HD13 -0.15 -0.07 -0.09 -0.04 0.88 0.52 2jopA45 CYS 107 H -0.83 0.10 0.13 -0.55 8.50 7.35 2jopA45 CYS 107 HA -0.59 0.04 1.07 -0.75 4.58 4.34 2jopA45 CYS 107 HB2 -3.56 -0.05 0.01 -0.04 2.97 -0.67 2jopA45 CYS 107 HB3 -1.28 0.33 0.25 -0.04 2.97 2.23 2jopA45 TYR 108 H -0.65 0.83 0.42 -0.55 8.29 8.34 2jopA45 TYR 108 HA -0.33 0.11 0.93 -0.75 4.56 4.51 2jopA45 TYR 108 HB2 -0.22 0.02 -0.07 -0.04 3.06 2.75 2jopA45 TYR 108 HB3 -0.14 -0.02 0.10 -0.04 2.98 2.88 2jopA45 TYR 108 HD2 -0.17 0.01 -0.15 -0.04 7.15 6.80 2jopA45 TYR 108 HE2 -0.12 0.01 -0.08 -0.04 6.85 6.62 2jopA45 GLY 109 H 0.12 0.25 0.20 -0.55 8.43 8.46 2jopA45 GLY 109 HA2 0.09 0.03 0.32 -0.51 4.01 3.93 2jopA45 GLY 109 HA3 0.13 0.18 0.93 -0.51 4.01 4.74 2jopA45 GLN 110 H 0.16 0.15 0.16 -0.55 8.47 8.39 2jopA45 GLN 110 HA 0.11 0.18 0.69 -0.75 4.36 4.59 2jopA45 GLN 110 HB2 0.08 0.03 0.05 -0.04 2.15 2.27 2jopA45 GLN 110 HB3 0.08 -0.05 0.07 -0.04 2.02 2.08 2jopA45 GLN 110 HG2 0.05 0.01 -0.07 -0.04 2.40 2.35 2jopA45 GLN 110 HG3 0.03 0.09 -0.26 -0.04 2.39 2.22 2jopA45 GLN 110 HE21 0.03 0.00 -0.02 -0.04 6.97 6.95 2jopA45 GLN 110 HE22 0.05 0.02 0.00 -0.04 7.69 7.72 2jopA45 LEU 111 H 0.04 0.21 0.05 -0.55 8.37 8.11 2jopA45 LEU 111 HA -0.38 0.00 0.32 -0.75 4.35 3.55 2jopA45 LEU 111 HB2 -0.19 0.00 0.10 -0.04 1.64 1.51 2jopA45 LEU 111 HB3 -0.14 0.02 0.16 -0.04 1.64 1.64 2jopA45 LEU 111 HG -0.27 -0.01 -0.25 -0.04 1.64 1.07 2jopA45 LEU 111 HD13 -0.76 0.00 -0.08 -0.04 0.93 0.05 2jopA45 LEU 111 HD23 -0.54 0.02 -0.03 -0.04 0.89 0.30 2jopA45 GLY 112 H -0.76 0.18 0.09 -0.55 8.43 7.40 2jopA45 GLY 112 HA2 -0.26 -0.09 0.35 -0.51 4.01 3.50 2jopA45 GLY 112 HA3 0.06 0.24 0.74 -0.51 4.01 4.55 2jopA45 SER 113 H -0.05 0.64 -0.02 -0.55 8.46 8.48 2jopA45 SER 113 HA 0.09 0.32 0.80 -0.75 4.49 4.94 2jopA45 SER 113 HB2 0.15 0.00 0.29 -0.04 3.95 4.35 2jopA45 SER 113 HB3 0.12 -0.02 0.10 -0.04 3.93 4.09 2jopA45 PHE 114 H 0.22 0.62 0.10 -0.55 8.34 8.73 2jopA45 PHE 114 HA 0.59 0.10 0.46 -0.75 4.62 5.01 2jopA45 PHE 114 HB2 -0.13 -0.00 -0.09 -0.04 3.15 2.88 2jopA45 PHE 114 HB3 0.26 0.01 0.05 -0.04 3.06 3.34 2jopA45 PHE 114 HD2 -0.27 -0.02 -0.39 -0.04 7.28 6.55 2jopA45 PHE 114 HE2 -1.28 -0.04 -0.13 -0.04 7.38 5.89 2jopA45 PHE 114 HZ -2.07 0.05 -0.14 -0.04 7.32 5.12 2jopA45 SER 115 H 0.29 0.58 -0.18 -0.55 8.46 8.61 2jopA45 SER 115 HA 0.14 0.17 0.74 -0.75 4.49 4.79 2jopA45 SER 115 HB2 0.11 0.06 0.01 -0.04 3.95 4.08 2jopA45 SER 115 HB3 0.08 0.04 0.19 -0.04 3.93 4.20 2jopA45 ASN 116 H 0.13 0.13 -0.00 -0.55 8.53 8.24 2jopA45 ASN 116 HA 0.00 0.10 0.58 -0.75 4.76 4.69 2jopA45 ASN 116 HB2 0.03 0.09 -0.07 -0.04 2.88 2.89 2jopA45 ASN 116 HB3 -0.00 0.12 0.15 -0.04 2.79 3.02 2jopA45 ASN 116 HD21 -0.05 0.01 -0.08 -0.04 7.03 6.87 2jopA45 ASN 116 HD22 -0.00 -0.04 -0.16 -0.04 7.74 7.50 2jopA45 CYS 117 H -0.04 0.21 0.12 -0.55 8.50 8.24 2jopA45 CYS 117 HA -0.36 0.02 1.12 -0.75 4.58 4.61 2jopA45 CYS 117 HB2 -0.07 0.04 -0.02 -0.04 2.97 2.88 2jopA45 CYS 117 HB3 -0.28 0.04 0.03 -0.04 2.97 2.72 2jopA45 SER 118 H -0.22 0.30 0.11 -0.55 8.46 8.11 2jopA45 SER 118 HA 0.01 0.09 0.54 -0.75 4.49 4.37 2jopA45 SER 118 HB2 0.25 0.15 0.05 -0.04 3.95 4.36 2jopA45 SER 118 HB3 0.07 -0.11 0.25 -0.04 3.93 4.10 2jopA45 HIS 119 H 0.12 0.12 0.22 -0.55 8.41 8.33 2jopA45 HIS 119 HA -0.10 0.18 1.01 -0.75 4.63 4.96 2jopA45 HIS 119 HB2 -0.04 -0.06 0.13 -0.04 3.26 3.25 2jopA45 HIS 119 HB3 -0.04 0.12 0.08 -0.04 3.20 3.32 2jopA45 HIS 119 HD2 -0.07 -0.13 -0.17 -0.04 6.97 6.56 2jopA45 HIS 119 HE1 -0.01 0.10 0.10 -0.04 7.75 7.89 2jopA45 SER 120 H -0.04 0.33 0.19 -0.55 8.46 8.40 2jopA45 SER 120 HA -0.06 0.12 0.65 -0.75 4.49 4.45 2jopA45 SER 120 HB2 -0.01 -0.02 0.25 -0.04 3.95 4.13 2jopA45 SER 120 HB3 -0.06 -0.06 0.21 -0.04 3.93 3.98 2jopA45 ARG 121 H 0.03 0.38 0.23 -0.55 8.46 8.55 2jopA45 ARG 121 HA 0.01 0.22 0.86 -0.75 4.34 4.68 2jopA45 ARG 121 HB2 0.02 -0.05 0.11 -0.04 1.90 1.93 2jopA45 ARG 121 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 2jopA45 ARG 121 HG2 0.01 0.06 -0.08 -0.04 1.67 1.62 2jopA45 ARG 121 HG3 0.05 -0.09 -0.41 -0.04 1.67 1.19 2jopA45 ARG 121 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 2jopA45 ARG 121 HD3 -0.01 -0.06 -0.00 -0.04 3.22 3.10 2jopA45 ASN 122 H 0.02 0.11 0.19 -0.55 8.53 8.31 2jopA45 ASN 122 HA -0.01 0.09 0.41 -0.75 4.76 4.50 2jopA45 ASN 122 HB2 0.06 -0.02 0.11 -0.04 2.88 2.98 2jopA45 ASN 122 HB3 -0.02 0.03 0.04 -0.04 2.79 2.81 2jopA45 ASN 122 HD21 -0.13 0.01 0.04 -0.04 7.03 6.91 2jopA45 ASN 122 HD22 -0.20 0.01 0.04 -0.04 7.74 7.56 2jopA45 ASP 123 H 0.02 0.12 -0.18 -0.55 8.40 7.81 2jopA45 ASP 123 HA -0.03 0.18 0.39 -0.75 4.63 4.42 2jopA45 ASP 123 HB2 -0.01 -0.07 -0.14 -0.04 2.71 2.44 2jopA45 ASP 123 HB3 -0.06 0.03 -0.12 -0.04 2.70 2.50 2jopA45 MET 124 H -0.08 0.23 -0.03 -0.55 8.47 8.04 2jopA45 MET 124 HA -0.08 0.10 0.85 -0.75 4.52 4.63 2jopA45 MET 124 HB2 -0.03 0.01 -0.03 -0.04 2.15 2.06 2jopA45 MET 124 HB3 -0.03 0.12 -0.07 -0.04 2.03 2.01 2jopA45 MET 124 HG2 -0.05 0.00 0.03 -0.04 2.63 2.58 2jopA45 MET 124 HG3 -0.12 -0.03 0.01 -0.04 2.56 2.39 2jopA45 MET 124 HE3 0.05 -0.01 -0.08 -0.04 2.10 2.02 2jopA45 CYS 125 H -0.17 0.11 -0.05 -0.55 8.50 7.84 2jopA45 CYS 125 HA -0.19 0.07 0.43 -0.75 4.58 4.14 2jopA45 CYS 125 HB2 -0.27 0.13 -0.02 -0.04 2.97 2.77 2jopA45 CYS 125 HB3 -0.21 0.01 0.01 -0.04 2.97 2.74 2jopA45 HIS 126 H -0.21 0.15 0.18 -0.55 8.41 7.99 2jopA45 HIS 126 HA 0.12 0.08 0.58 -0.75 4.63 4.66 2jopA45 HIS 126 HB2 0.07 0.02 -0.02 -0.04 3.26 3.29 2jopA45 HIS 126 HB3 0.07 -0.02 0.06 -0.04 3.20 3.27 2jopA45 HIS 126 HD2 0.01 0.12 0.08 -0.04 6.97 7.14 2jopA45 HIS 126 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2jopA45 SER 127 H 0.23 0.13 0.02 -0.55 8.46 8.30 2jopA45 SER 127 HA 0.29 0.13 0.11 -0.75 4.49 4.25 2jopA45 SER 127 HB2 -0.04 -0.01 -0.21 -0.04 3.95 3.64 2jopA45 SER 127 HB3 -0.09 0.02 -0.42 -0.04 3.93 3.40 2jopA45 LEU 128 H 0.40 0.75 0.00 -0.55 8.37 8.97 2jopA45 LEU 128 HA 0.21 0.02 0.35 -0.75 4.35 4.17 2jopA45 LEU 128 HB2 0.25 -0.10 -0.02 -0.04 1.64 1.73 2jopA45 LEU 128 HB3 0.26 0.09 -0.22 -0.04 1.64 1.73 2jopA45 LEU 128 HG 0.19 -0.04 -0.29 -0.04 1.64 1.47 2jopA45 LEU 128 HD13 0.15 0.07 -0.15 -0.04 0.93 0.96 2jopA45 LEU 128 HD23 0.18 -0.01 -0.28 -0.04 0.89 0.73 2jopA45 GLY 129 H 0.21 0.34 -0.23 -0.55 8.43 8.20 2jopA45 GLY 129 HA2 0.22 0.13 0.82 -0.51 4.01 4.66 2jopA45 GLY 129 HA3 0.26 0.02 0.35 -0.51 4.01 4.13 2jopA45 LEU 130 H 0.00 0.27 0.19 -0.55 8.37 8.29 2jopA45 LEU 130 HA 0.07 0.52 0.77 -0.75 4.35 4.95 2jopA45 LEU 130 HB2 0.11 -0.04 -0.01 -0.04 1.64 1.66 2jopA45 LEU 130 HB3 0.08 -0.07 -0.13 -0.04 1.64 1.48 2jopA45 LEU 130 HG 0.16 0.08 -0.31 -0.04 1.64 1.53 2jopA45 LEU 130 HD13 0.20 -0.04 -0.11 -0.04 0.93 0.94 2jopA45 LEU 130 HD23 0.12 0.04 -0.25 -0.04 0.89 0.76 2jopA45 THR 131 H 0.00 0.44 0.01 -0.55 8.28 8.18 2jopA45 THR 131 HA -0.10 0.07 0.87 -0.75 4.39 4.47 2jopA45 THR 131 HB -0.05 0.13 0.04 -0.04 4.32 4.40 2jopA45 THR 131 HG23 -0.07 0.01 -0.03 -0.04 1.22 1.08 2jopA45 CYS 132 H -0.03 0.20 -0.01 -0.55 8.50 8.10 2jopA45 CYS 132 HA -0.01 -0.22 0.11 -0.75 4.58 3.71 2jopA45 CYS 132 HB2 -0.02 -0.02 0.25 -0.04 2.97 3.14 2jopA45 CYS 132 HB3 -0.02 0.20 -0.07 -0.04 2.97 3.03 2jopA45 LEU 133 H -0.01 0.18 -1.11 -0.55 8.37 6.88 2jopA45 LEU 133 HA -0.01 -0.01 0.17 -0.75 4.35 3.74 2jopA45 LEU 133 HB2 -0.02 -0.17 -0.04 -0.04 1.64 1.36 2jopA45 LEU 133 HB3 -0.01 0.37 0.11 -0.04 1.64 2.06 2jopA45 LEU 133 HG -0.00 0.02 -0.22 -0.04 1.64 1.39 2jopA45 LEU 133 HD13 -0.01 -0.04 0.00 -0.04 0.93 0.85 2jopA45 LEU 133 HD23 -0.01 -0.04 0.03 -0.04 0.89 0.82 2jopA45 GLU 134 H -0.01 0.59 -0.04 -0.55 8.60 8.60 2jopA45 GLU 134 HA 0.01 0.07 0.19 -0.75 4.29 3.80 2jopA45 GLU 134 HB2 0.01 -0.03 0.04 -0.04 2.09 2.06 2jopA45 GLU 134 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 2jopA45 GLU 134 HG2 -0.01 0.28 0.03 -0.04 2.34 2.59 2jopA45 GLU 134 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.20