============================================================================= 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 -97.041 -8.275 -33.559 -99.200 -91.000 TRP6 4 1.020 -94.966 -8.567 -34.643 -99.200 -91.000 TYR 5 0.840 -103.038 -8.871 -32.115 -99.200 -91.000 PHE 9 1.000 -96.937 -5.037 -27.284 -99.200 -91.000 TYR 27 0.840 -93.881 -1.350 -20.782 -99.200 -91.000 TRP 32 1.040 -90.322 0.557 -23.268 -99.200 -91.000 TRP6 32 1.020 -91.231 0.515 -25.443 -99.200 -91.000 HIS 33 0.900 -88.142 -8.023 -21.794 -99.200 -91.000 TRP 40 1.040 -93.375 -13.522 -29.916 -99.200 -91.000 TRP6 40 1.020 -91.911 -11.686 -29.651 -99.200 -91.000 TRP 47 1.040 -88.314 -15.568 -48.391 -99.200 -91.000 TRP6 47 1.020 -86.949 -15.652 -50.311 -99.200 -91.000 PHE 71 1.000 -80.798 -2.386 -40.866 -99.200 -91.000 TYR 75 0.840 -79.185 -9.654 -31.869 -99.200 -91.000 TYR 84 0.840 -88.085 -19.673 -28.701 -99.200 -91.000 PHE 90 1.000 -94.844 -9.316 -29.486 -99.200 -91.000 HIS 95 0.900 -82.650 -13.282 -20.685 -99.200 -91.000 HIS 102 0.900 -78.231 -16.777 -37.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA20 ARG 25 H -0.01 0.04 0.04 -0.55 8.46 7.98 2jopA20 ARG 25 HA -0.01 -0.02 0.11 -0.75 4.34 3.67 2jopA20 ARG 25 HB2 -0.01 -0.09 0.08 -0.04 1.90 1.83 2jopA20 ARG 25 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 2jopA20 ARG 25 HG2 -0.10 0.02 -0.48 -0.04 1.67 1.08 2jopA20 ARG 25 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.49 2jopA20 ARG 25 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2jopA20 ARG 25 HD3 -0.02 -0.00 -0.08 -0.04 3.22 3.07 2jopA20 LEU 26 H -0.01 0.12 0.04 -0.55 8.37 7.96 2jopA20 LEU 26 HA 0.01 0.09 0.65 -0.75 4.35 4.35 2jopA20 LEU 26 HB2 0.06 0.05 0.22 -0.04 1.64 1.93 2jopA20 LEU 26 HB3 0.20 0.06 0.12 -0.04 1.64 1.98 2jopA20 LEU 26 HG 0.10 -0.10 0.17 -0.04 1.64 1.76 2jopA20 LEU 26 HD13 0.27 0.05 0.11 -0.04 0.93 1.31 2jopA20 LEU 26 HD23 0.04 -0.02 0.04 -0.04 0.89 0.91 2jopA20 SER 27 H -0.59 0.36 0.36 -0.55 8.46 8.04 2jopA20 SER 27 HA -0.96 0.12 0.89 -0.75 4.49 3.79 2jopA20 SER 27 HB2 -1.14 -0.04 0.03 -0.04 3.95 2.76 2jopA20 SER 27 HB3 -1.09 0.13 0.08 -0.04 3.93 3.01 2jopA20 TRP 28 H -1.11 0.36 0.16 -0.55 7.97 6.83 2jopA20 TRP 28 HA -0.93 0.17 0.28 -0.75 4.62 3.39 2jopA20 TRP 28 HB2 -0.29 0.01 0.13 -0.04 3.23 3.03 2jopA20 TRP 28 HB3 -1.27 0.01 0.01 -0.04 3.23 1.94 2jopA20 TRP 28 HD1 -0.21 0.01 -0.14 -0.04 7.22 6.83 2jopA20 TRP 28 HE1 0.01 0.08 -0.13 -0.04 10.20 10.13 2jopA20 TRP 28 HE3 0.05 0.04 -0.07 -0.04 7.59 7.57 2jopA20 TRP 28 HZ2 0.00 -0.07 -0.09 -0.04 7.44 7.25 2jopA20 TRP 28 HZ3 0.06 0.06 -0.06 -0.04 7.13 7.15 2jopA20 TRP 28 HH2 0.03 0.14 -0.02 -0.04 7.19 7.30 2jopA20 TYR 29 H -0.65 0.09 -0.88 -0.55 8.29 6.30 2jopA20 TYR 29 HA -0.10 0.14 0.78 -0.75 4.56 4.63 2jopA20 TYR 29 HB2 -0.05 -0.01 0.16 -0.04 3.06 3.11 2jopA20 TYR 29 HB3 -0.08 0.11 0.02 -0.04 2.98 2.99 2jopA20 TYR 29 HD2 0.09 0.02 -0.16 -0.04 7.15 7.06 2jopA20 TYR 29 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.68 2jopA20 ASP 30 H -0.30 0.32 0.14 -0.55 8.40 8.02 2jopA20 ASP 30 HA 0.02 0.19 0.80 -0.75 4.63 4.89 2jopA20 ASP 30 HB2 -0.13 0.08 0.28 -0.04 2.71 2.90 2jopA20 ASP 30 HB3 -0.02 -0.10 0.09 -0.04 2.70 2.63 2jopA20 PRO 31 HA 0.03 0.14 0.36 -0.51 4.44 4.47 2jopA20 PRO 31 HB2 0.02 0.00 0.03 -0.04 2.28 2.30 2jopA20 PRO 31 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2jopA20 PRO 31 HG2 0.02 0.02 0.11 -0.04 2.03 2.15 2jopA20 PRO 31 HG3 0.03 0.08 0.11 -0.04 2.03 2.21 2jopA20 PRO 31 HD2 0.03 0.04 0.24 -0.04 3.68 3.95 2jopA20 PRO 31 HD3 0.05 0.25 0.34 -0.04 3.65 4.24 2jopA20 ASP 32 H 0.03 0.06 -0.20 -0.55 8.40 7.75 2jopA20 ASP 32 HA 0.01 0.16 0.48 -0.75 4.63 4.53 2jopA20 ASP 32 HB2 0.03 -0.03 0.01 -0.04 2.71 2.68 2jopA20 ASP 32 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 2jopA20 PHE 33 H 0.12 0.26 -0.65 -0.55 8.34 7.52 2jopA20 PHE 33 HA -0.06 0.06 0.75 -0.75 4.62 4.62 2jopA20 PHE 33 HB2 -0.14 -0.13 0.14 -0.04 3.15 2.98 2jopA20 PHE 33 HB3 -0.13 0.18 0.15 -0.04 3.06 3.22 2jopA20 PHE 33 HD2 -0.13 -0.04 -0.16 -0.04 7.28 6.92 2jopA20 PHE 33 HE2 -0.13 -0.03 -0.15 -0.04 7.38 7.02 2jopA20 PHE 33 HZ -0.04 -0.05 -0.21 -0.04 7.32 6.98 2jopA20 GLN 34 H -0.80 0.16 0.18 -0.55 8.47 7.46 2jopA20 GLN 34 HA -0.09 0.23 0.85 -0.75 4.36 4.59 2jopA20 GLN 34 HB2 -0.85 -0.11 0.20 -0.04 2.15 1.34 2jopA20 GLN 34 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 2jopA20 GLN 34 HG2 -0.09 -0.01 -0.03 -0.04 2.40 2.23 2jopA20 GLN 34 HG3 -0.11 0.11 -0.15 -0.04 2.39 2.20 2jopA20 GLN 34 HE21 -0.32 -0.01 -0.03 -0.04 6.97 6.58 2jopA20 GLN 34 HE22 -0.34 -0.03 0.00 -0.04 7.69 7.28 2jopA20 ALA 35 H 0.08 0.35 0.18 -0.55 8.40 8.47 2jopA20 ALA 35 HA 0.21 0.17 0.92 -0.75 4.34 4.88 2jopA20 ALA 35 HB3 0.35 -0.01 -0.06 -0.04 1.41 1.65 2jopA20 ARG 36 H 0.31 0.45 0.27 -0.55 8.46 8.93 2jopA20 ARG 36 HA 0.11 0.06 0.40 -0.75 4.34 4.15 2jopA20 ARG 36 HB2 0.05 -0.00 0.17 -0.04 1.90 2.08 2jopA20 ARG 36 HB3 0.13 0.17 -0.10 -0.04 1.80 1.97 2jopA20 ARG 36 HG2 0.38 -0.05 -0.30 -0.04 1.67 1.66 2jopA20 ARG 36 HG3 0.09 -0.01 -0.40 -0.04 1.67 1.31 2jopA20 ARG 36 HD2 -0.13 0.09 -0.08 -0.04 3.22 3.06 2jopA20 ARG 36 HD3 -0.13 -0.01 -0.12 -0.04 3.22 2.91 2jopA20 LEU 37 H 0.05 0.27 0.09 -0.55 8.37 8.23 2jopA20 LEU 37 HA 0.11 0.14 0.85 -0.75 4.35 4.70 2jopA20 LEU 37 HB2 0.02 0.18 -0.35 -0.04 1.64 1.44 2jopA20 LEU 37 HB3 0.04 -0.00 -0.44 -0.04 1.64 1.20 2jopA20 LEU 37 HG 0.07 -0.08 -0.54 -0.04 1.64 1.04 2jopA20 LEU 37 HD13 0.01 -0.04 -0.30 -0.04 0.93 0.56 2jopA20 LEU 37 HD23 -0.01 -0.03 -0.31 -0.04 0.89 0.51 2jopA20 THR 38 H 0.08 0.74 0.22 -0.55 8.28 8.78 2jopA20 THR 38 HA 0.01 0.30 0.72 -0.75 4.39 4.67 2jopA20 THR 38 HB 0.01 -0.18 0.13 -0.04 4.32 4.24 2jopA20 THR 38 HG23 -0.07 0.01 -0.23 -0.04 1.22 0.90 2jopA20 ARG 39 H 0.03 0.17 0.06 -0.55 8.46 8.16 2jopA20 ARG 39 HA 0.04 0.03 0.39 -0.75 4.34 4.05 2jopA20 ARG 39 HB2 0.11 0.08 0.39 -0.04 1.90 2.44 2jopA20 ARG 39 HB3 0.09 0.00 0.04 -0.04 1.80 1.89 2jopA20 ARG 39 HG2 0.10 -0.02 -0.26 -0.04 1.67 1.45 2jopA20 ARG 39 HG3 0.11 -0.04 -0.10 -0.04 1.67 1.60 2jopA20 ARG 39 HD2 0.05 -0.03 0.05 -0.04 3.22 3.24 2jopA20 ARG 39 HD3 0.07 0.06 -0.02 -0.04 3.22 3.29 2jopA20 SER 40 H 0.09 0.48 0.11 -0.55 8.46 8.59 2jopA20 SER 40 HA 0.09 0.07 0.77 -0.75 4.49 4.68 2jopA20 SER 40 HB2 0.07 0.34 0.32 -0.04 3.95 4.64 2jopA20 SER 40 HB3 0.14 -0.06 0.08 -0.04 3.93 4.05 2jopA20 ASN 41 H 0.05 0.12 0.12 -0.55 8.53 8.27 2jopA20 ASN 41 HA 0.01 0.13 0.18 -0.75 4.76 4.32 2jopA20 ASN 41 HB2 0.02 0.02 0.09 -0.04 2.88 2.96 2jopA20 ASN 41 HB3 0.02 -0.01 0.04 -0.04 2.79 2.79 2jopA20 ASN 41 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.01 2jopA20 ASN 41 HD22 0.00 -0.01 0.02 -0.04 7.74 7.71 2jopA20 SER 42 H 0.03 0.04 -0.64 -0.55 8.46 7.34 2jopA20 SER 42 HA 0.00 0.09 0.74 -0.75 4.49 4.57 2jopA20 SER 42 HB2 0.01 -0.01 0.03 -0.04 3.95 3.95 2jopA20 SER 42 HB3 -0.00 0.25 0.17 -0.04 3.93 4.30 2jopA20 LYS 43 H -0.01 0.19 0.17 -0.55 8.42 8.22 2jopA20 LYS 43 HA -0.01 0.22 0.51 -0.75 4.32 4.29 2jopA20 LYS 43 HB2 -0.01 0.01 0.12 -0.04 1.87 1.94 2jopA20 LYS 43 HB3 -0.01 0.02 0.20 -0.04 1.79 1.96 2jopA20 LYS 43 HG2 -0.03 0.04 -0.00 -0.04 1.46 1.43 2jopA20 LYS 43 HG3 -0.02 0.04 0.04 -0.04 1.46 1.48 2jopA20 LYS 43 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 2jopA20 LYS 43 HD3 -0.03 0.01 0.04 -0.04 1.68 1.66 2jopA20 LYS 43 HE2 -0.03 0.02 0.02 -0.04 2.99 2.95 2jopA20 LYS 43 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2jopA20 CYS 44 H -0.01 -0.03 -0.52 -0.55 8.50 7.38 2jopA20 CYS 44 HA -0.01 0.12 0.32 -0.75 4.58 4.25 2jopA20 CYS 44 HB2 -0.02 -0.07 0.24 -0.04 2.97 3.07 2jopA20 CYS 44 HB3 -0.02 0.18 0.03 -0.04 2.97 3.13 2jopA20 GLN 45 H -0.02 0.45 -0.23 -0.55 8.47 8.12 2jopA20 GLN 45 HA -0.10 0.11 0.58 -0.75 4.36 4.20 2jopA20 GLN 45 HB2 -0.07 0.15 0.02 -0.04 2.15 2.21 2jopA20 GLN 45 HB3 -0.04 -0.13 0.02 -0.04 2.02 1.83 2jopA20 GLN 45 HG2 -0.26 -0.03 -0.24 -0.04 2.40 1.82 2jopA20 GLN 45 HG3 -0.30 0.06 0.04 -0.04 2.39 2.16 2jopA20 GLN 45 HE21 -0.28 0.03 -0.09 -0.04 6.97 6.59 2jopA20 GLN 45 HE22 0.08 -0.02 -0.06 -0.04 7.69 7.65 2jopA20 GLY 46 H -0.15 0.87 0.35 -0.55 8.43 8.95 2jopA20 GLY 46 HA2 -0.01 -0.07 0.44 -0.51 4.01 3.86 2jopA20 GLY 46 HA3 0.02 0.26 0.65 -0.51 4.01 4.43 2jopA20 GLN 47 H 0.11 0.28 0.34 -0.55 8.47 8.66 2jopA20 GLN 47 HA 0.12 0.04 0.75 -0.75 4.36 4.52 2jopA20 GLN 47 HB2 0.15 -0.02 0.09 -0.04 2.15 2.34 2jopA20 GLN 47 HB3 0.17 0.12 0.11 -0.04 2.02 2.39 2jopA20 GLN 47 HG2 0.25 0.12 0.09 -0.04 2.40 2.82 2jopA20 GLN 47 HG3 0.21 -0.09 0.15 -0.04 2.39 2.63 2jopA20 GLN 47 HE21 0.22 -0.15 -0.19 -0.04 6.97 6.80 2jopA20 GLN 47 HE22 0.29 0.12 -0.03 -0.04 7.69 8.02 2jopA20 LEU 48 H 0.14 0.10 0.21 -0.55 8.37 8.27 2jopA20 LEU 48 HA 0.18 0.19 0.41 -0.75 4.35 4.38 2jopA20 LEU 48 HB2 0.22 0.02 0.10 -0.04 1.64 1.94 2jopA20 LEU 48 HB3 0.24 -0.15 0.16 -0.04 1.64 1.84 2jopA20 LEU 48 HG 0.35 0.02 -0.27 -0.04 1.64 1.70 2jopA20 LEU 48 HD13 0.30 0.09 -0.04 -0.04 0.93 1.25 2jopA20 LEU 48 HD23 0.47 -0.02 -0.06 -0.04 0.89 1.24 2jopA20 GLU 49 H 0.24 0.84 0.40 -0.55 8.60 9.54 2jopA20 GLU 49 HA 0.29 0.21 0.91 -0.75 4.29 4.95 2jopA20 GLU 49 HB2 0.18 -0.03 -0.16 -0.04 2.09 2.04 2jopA20 GLU 49 HB3 0.22 -0.00 -0.14 -0.04 1.99 2.02 2jopA20 GLU 49 HG2 0.86 -0.04 -0.53 -0.04 2.34 2.58 2jopA20 GLU 49 HG3 0.33 0.07 -0.49 -0.04 2.34 2.22 2jopA20 VAL 50 H 0.36 0.75 0.17 -0.55 8.24 8.98 2jopA20 VAL 50 HA 0.14 0.24 1.06 -0.75 4.13 4.82 2jopA20 VAL 50 HB 0.48 0.05 -0.06 -0.04 2.12 2.55 2jopA20 VAL 50 HG13 0.52 -0.04 -0.14 -0.04 0.97 1.27 2jopA20 VAL 50 HG23 0.55 -0.01 -0.03 -0.04 0.95 1.41 2jopA20 TYR 51 H -0.79 0.71 0.28 -0.55 8.29 7.93 2jopA20 TYR 51 HA -0.69 0.23 0.63 -0.75 4.56 3.98 2jopA20 TYR 51 HB2 -2.93 0.01 -0.00 -0.04 3.06 0.10 2jopA20 TYR 51 HB3 -1.16 -0.05 0.24 -0.04 2.98 1.97 2jopA20 TYR 51 HD2 -0.98 -0.02 -0.19 -0.04 7.15 5.92 2jopA20 TYR 51 HE2 -0.12 0.06 -0.13 -0.04 6.85 6.62 2jopA20 LEU 52 H -0.34 0.84 0.37 -0.55 8.37 8.70 2jopA20 LEU 52 HA -0.23 0.03 0.55 -0.75 4.35 3.95 2jopA20 LEU 52 HB2 0.08 0.00 0.07 -0.04 1.64 1.76 2jopA20 LEU 52 HB3 0.26 0.10 -0.01 -0.04 1.64 1.95 2jopA20 LEU 52 HG 0.17 0.09 -0.12 -0.04 1.64 1.75 2jopA20 LEU 52 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.66 2jopA20 LEU 52 HD23 0.50 0.02 -0.16 -0.04 0.89 1.21 2jopA20 LYS 53 H -0.10 0.20 0.17 -0.55 8.42 8.14 2jopA20 LYS 53 HA -0.07 0.06 0.36 -0.75 4.32 3.92 2jopA20 LYS 53 HB2 -0.02 0.01 -0.01 -0.04 1.87 1.81 2jopA20 LYS 53 HB3 0.04 0.16 0.17 -0.04 1.79 2.12 2jopA20 LYS 53 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 2jopA20 LYS 53 HG3 0.01 0.02 0.18 -0.04 1.46 1.62 2jopA20 LYS 53 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 2jopA20 LYS 53 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.68 2jopA20 LYS 53 HE2 -0.01 -0.03 0.09 -0.04 2.99 2.99 2jopA20 LYS 53 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 2jopA20 ASP 54 H -0.46 0.02 -0.39 -0.55 8.40 7.02 2jopA20 ASP 54 HA -0.82 0.00 0.12 -0.75 4.63 3.18 2jopA20 ASP 54 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 2jopA20 ASP 54 HB3 -0.05 -0.06 -0.13 -0.04 2.70 2.42 2jopA20 GLY 55 H -0.35 0.40 -0.90 -0.55 8.43 7.04 2jopA20 GLY 55 HA2 -0.17 0.11 0.82 -0.51 4.01 4.26 2jopA20 GLY 55 HA3 -0.45 0.08 0.25 -0.51 4.01 3.38 2jopA20 TRP 56 H 0.18 0.21 0.01 -0.55 7.97 7.83 2jopA20 TRP 56 HA 0.12 0.09 0.52 -0.75 4.62 4.59 2jopA20 TRP 56 HB2 0.05 0.00 0.12 -0.04 3.23 3.36 2jopA20 TRP 56 HB3 0.05 0.01 -0.01 -0.04 3.23 3.24 2jopA20 TRP 56 HD1 0.14 0.02 -0.05 -0.04 7.22 7.28 2jopA20 TRP 56 HE1 -0.21 0.01 -0.07 -0.04 10.20 9.89 2jopA20 TRP 56 HE3 0.08 -0.03 -0.54 -0.04 7.59 7.06 2jopA20 TRP 56 HZ2 -0.16 0.02 -0.08 -0.04 7.44 7.18 2jopA20 TRP 56 HZ3 0.03 0.23 -0.31 -0.04 7.13 7.04 2jopA20 TRP 56 HH2 -0.06 -0.00 -0.25 -0.04 7.19 6.83 2jopA20 HIS 57 H 0.16 0.78 0.16 -0.55 8.41 8.97 2jopA20 HIS 57 HA 0.09 0.07 0.27 -0.75 4.63 4.31 2jopA20 HIS 57 HB2 0.07 0.13 0.19 -0.04 3.26 3.61 2jopA20 HIS 57 HB3 0.02 -0.06 -0.10 -0.04 3.20 3.02 2jopA20 HIS 57 HD2 -0.09 0.24 0.16 -0.04 6.97 7.24 2jopA20 HIS 57 HE1 -0.07 -0.00 -0.07 -0.04 7.75 7.57 2jopA20 MET 58 H 0.15 0.29 0.31 -0.55 8.47 8.68 2jopA20 MET 58 HA 0.19 0.12 0.98 -0.75 4.52 5.07 2jopA20 MET 58 HB2 0.13 -0.01 0.12 -0.04 2.15 2.35 2jopA20 MET 58 HB3 0.11 0.12 0.18 -0.04 2.03 2.40 2jopA20 MET 58 HG2 0.12 0.03 -0.16 -0.04 2.63 2.58 2jopA20 MET 58 HG3 0.14 0.06 -0.10 -0.04 2.56 2.62 2jopA20 MET 58 HE3 0.14 0.00 -0.06 -0.04 2.10 2.14 2jopA20 VAL 59 H 0.16 0.78 0.43 -0.55 8.24 9.06 2jopA20 VAL 59 HA -0.06 0.14 0.91 -0.75 4.13 4.37 2jopA20 VAL 59 HB 0.01 -0.11 0.19 -0.04 2.12 2.17 2jopA20 VAL 59 HG13 0.30 0.05 -0.07 -0.04 0.97 1.21 2jopA20 VAL 59 HG23 0.24 -0.11 -0.01 -0.04 0.95 1.03 2jopA20 CYS 60 H -0.19 0.30 0.23 -0.55 8.50 8.29 2jopA20 CYS 60 HA -0.34 0.28 0.96 -0.75 4.58 4.73 2jopA20 CYS 60 HB2 -0.40 0.07 0.23 -0.04 2.97 2.83 2jopA20 CYS 60 HB3 -0.82 0.04 0.01 -0.04 2.97 2.16 2jopA20 SER 61 H 0.05 0.08 -0.35 -0.55 8.46 7.69 2jopA20 SER 61 HA 0.18 0.02 0.33 -0.75 4.49 4.26 2jopA20 SER 61 HB2 0.07 0.17 -0.04 -0.04 3.95 4.11 2jopA20 SER 61 HB3 0.12 0.02 -0.17 -0.04 3.93 3.86 2jopA20 GLN 62 H 0.01 0.79 0.32 -0.55 8.47 9.05 2jopA20 GLN 62 HA 0.09 0.16 0.39 -0.75 4.36 4.24 2jopA20 GLN 62 HB2 0.04 -0.02 -0.09 -0.04 2.15 2.04 2jopA20 GLN 62 HB3 0.05 0.02 0.09 -0.04 2.02 2.13 2jopA20 GLN 62 HG2 -0.03 0.03 0.05 -0.04 2.40 2.41 2jopA20 GLN 62 HG3 -0.06 0.03 -0.03 -0.04 2.39 2.28 2jopA20 GLN 62 HE21 0.02 0.00 -0.41 -0.04 6.97 6.54 2jopA20 GLN 62 HE22 0.00 -0.01 -0.30 -0.04 7.69 7.34 2jopA20 SER 63 H -0.03 -0.09 -0.88 -0.55 8.46 6.92 2jopA20 SER 63 HA -0.34 0.13 0.30 -0.75 4.49 3.83 2jopA20 SER 63 HB2 -0.31 0.04 -0.10 -0.04 3.95 3.54 2jopA20 SER 63 HB3 -0.99 -0.01 0.15 -0.04 3.93 3.04 2jopA20 TRP 64 H -0.58 0.79 -0.08 -0.55 7.97 7.55 2jopA20 TRP 64 HA -0.15 -0.09 -0.12 -0.75 4.62 3.51 2jopA20 TRP 64 HB2 -0.32 0.25 0.12 -0.04 3.23 3.24 2jopA20 TRP 64 HB3 -0.22 -0.07 -0.48 -0.04 3.23 2.41 2jopA20 TRP 64 HD1 -0.26 0.11 -0.18 -0.04 7.22 6.86 2jopA20 TRP 64 HE1 -0.48 -0.02 0.06 -0.04 10.20 9.71 2jopA20 TRP 64 HE3 -0.46 0.26 -0.45 -0.04 7.59 6.90 2jopA20 TRP 64 HZ2 -0.95 0.03 -0.13 -0.04 7.44 6.35 2jopA20 TRP 64 HZ3 -0.36 -0.04 -0.09 -0.04 7.13 6.60 2jopA20 TRP 64 HH2 -0.48 0.06 -0.11 -0.04 7.19 6.62 2jopA20 GLY 65 H 0.20 0.62 -0.06 -0.55 8.43 8.64 2jopA20 GLY 65 HA2 0.12 0.01 0.37 -0.51 4.01 4.00 2jopA20 GLY 65 HA3 0.13 0.05 0.30 -0.51 4.01 3.97 2jopA20 ARG 66 H 0.06 0.53 -0.21 -0.55 8.46 8.29 2jopA20 ARG 66 HA 0.04 -0.00 0.15 -0.75 4.34 3.77 2jopA20 ARG 66 HB2 0.08 0.28 -0.04 -0.04 1.90 2.18 2jopA20 ARG 66 HB3 0.08 -0.07 0.15 -0.04 1.80 1.92 2jopA20 ARG 66 HG2 0.23 -0.06 -0.10 -0.04 1.67 1.69 2jopA20 ARG 66 HG3 0.14 0.10 -0.43 -0.04 1.67 1.44 2jopA20 ARG 66 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 2jopA20 ARG 66 HD3 0.21 -0.10 -0.03 -0.04 3.22 3.26 2jopA20 SER 67 H 0.08 0.14 -0.26 -0.55 8.46 7.88 2jopA20 SER 67 HA 0.08 0.16 0.89 -0.75 4.49 4.88 2jopA20 SER 67 HB2 0.12 -0.02 -0.13 -0.04 3.95 3.88 2jopA20 SER 67 HB3 0.09 0.09 -0.16 -0.04 3.93 3.92 2jopA20 SER 68 H 0.10 0.19 0.04 -0.55 8.46 8.25 2jopA20 SER 68 HA 0.08 0.12 0.79 -0.75 4.49 4.73 2jopA20 SER 68 HB2 0.12 -0.01 0.19 -0.04 3.95 4.21 2jopA20 SER 68 HB3 0.10 0.02 0.03 -0.04 3.93 4.04 2jopA20 LYS 69 H 0.09 0.29 0.06 -0.55 8.42 8.31 2jopA20 LYS 69 HA 0.17 0.09 0.70 -0.75 4.32 4.53 2jopA20 LYS 69 HB2 0.12 0.10 0.09 -0.04 1.87 2.15 2jopA20 LYS 69 HB3 0.21 -0.10 0.04 -0.04 1.79 1.90 2jopA20 LYS 69 HG2 0.26 -0.03 -0.15 -0.04 1.46 1.50 2jopA20 LYS 69 HG3 0.15 -0.00 -0.25 -0.04 1.46 1.33 2jopA20 LYS 69 HD2 0.19 0.01 -0.02 -0.04 1.69 1.83 2jopA20 LYS 69 HD3 0.15 -0.05 -0.05 -0.04 1.68 1.69 2jopA20 LYS 69 HE2 0.14 -0.07 0.03 -0.04 2.99 3.06 2jopA20 LYS 69 HE3 0.14 0.16 0.12 -0.04 2.99 3.36 2jopA20 GLN 70 H -0.60 0.09 0.14 -0.55 8.47 7.55 2jopA20 GLN 70 HA -0.18 0.52 0.55 -0.75 4.36 4.49 2jopA20 GLN 70 HB2 -0.34 -0.01 0.27 -0.04 2.15 2.03 2jopA20 GLN 70 HB3 -0.25 0.03 0.00 -0.04 2.02 1.76 2jopA20 GLN 70 HG2 -0.83 -0.03 -0.07 -0.04 2.40 1.43 2jopA20 GLN 70 HG3 -1.36 -0.02 -0.05 -0.04 2.39 0.92 2jopA20 GLN 70 HE21 -0.16 -0.01 -0.01 -0.04 6.97 6.75 2jopA20 GLN 70 HE22 -0.29 0.00 -0.03 -0.04 7.69 7.33 2jopA20 TRP 71 H -0.01 0.05 0.07 -0.55 7.97 7.54 2jopA20 TRP 71 HA 0.03 0.25 0.79 -0.75 4.62 4.93 2jopA20 TRP 71 HB2 0.03 0.06 -0.03 -0.04 3.23 3.24 2jopA20 TRP 71 HB3 0.02 -0.03 0.13 -0.04 3.23 3.31 2jopA20 TRP 71 HD1 0.04 0.04 0.04 -0.04 7.22 7.29 2jopA20 TRP 71 HE1 0.04 0.09 0.02 -0.04 10.20 10.30 2jopA20 TRP 71 HE3 0.02 0.01 0.01 -0.04 7.59 7.59 2jopA20 TRP 71 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 2jopA20 TRP 71 HZ3 0.02 0.01 -0.00 -0.04 7.13 7.11 2jopA20 TRP 71 HH2 0.02 0.00 -0.01 -0.04 7.19 7.16 2jopA20 GLU 72 H 0.30 0.14 0.08 -0.55 8.60 8.57 2jopA20 GLU 72 HA 0.10 0.14 0.53 -0.75 4.29 4.30 2jopA20 GLU 72 HB2 0.10 0.01 0.13 -0.04 2.09 2.30 2jopA20 GLU 72 HB3 0.10 -0.01 0.23 -0.04 1.99 2.27 2jopA20 GLU 72 HG2 0.05 -0.01 0.06 -0.04 2.34 2.40 2jopA20 GLU 72 HG3 0.05 -0.00 0.07 -0.04 2.34 2.42 2jopA20 ASP 73 H 0.11 0.60 -0.06 -0.55 8.40 8.51 2jopA20 ASP 73 HA 0.06 0.02 0.21 -0.75 4.63 4.17 2jopA20 ASP 73 HB2 0.09 0.25 0.23 -0.04 2.71 3.24 2jopA20 ASP 73 HB3 0.13 -0.07 -0.01 -0.04 2.70 2.70 2jopA20 PRO 74 HA 0.05 0.00 0.45 -0.51 4.44 4.43 2jopA20 PRO 74 HB2 -0.02 0.27 -0.02 -0.04 2.28 2.47 2jopA20 PRO 74 HB3 0.00 -0.01 0.17 -0.04 2.02 2.14 2jopA20 PRO 74 HG2 -0.02 -0.15 0.19 -0.04 2.03 2.01 2jopA20 PRO 74 HG3 -0.02 0.11 0.10 -0.04 2.03 2.19 2jopA20 PRO 74 HD2 0.02 0.10 0.10 -0.04 3.68 3.86 2jopA20 PRO 74 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 2jopA20 SER 75 H -0.02 0.27 0.12 -0.55 8.46 8.29 2jopA20 SER 75 HA 0.17 0.14 0.61 -0.75 4.49 4.66 2jopA20 SER 75 HB2 -0.18 0.06 -0.17 -0.04 3.95 3.62 2jopA20 SER 75 HB3 -0.36 -0.11 -0.02 -0.04 3.93 3.40 2jopA20 GLN 76 H 0.24 0.23 0.04 -0.55 8.47 8.44 2jopA20 GLN 76 HA -0.11 0.15 0.54 -0.75 4.36 4.19 2jopA20 GLN 76 HB2 0.56 0.01 0.08 -0.04 2.15 2.76 2jopA20 GLN 76 HB3 0.08 0.01 0.18 -0.04 2.02 2.25 2jopA20 GLN 76 HG2 0.29 -0.06 0.02 -0.04 2.40 2.61 2jopA20 GLN 76 HG3 0.23 0.15 0.05 -0.04 2.39 2.79 2jopA20 GLN 76 HE21 0.05 0.03 -0.10 -0.04 6.97 6.91 2jopA20 GLN 76 HE22 0.11 0.03 -0.13 -0.04 7.69 7.67 2jopA20 ALA 77 H -0.68 0.26 -0.91 -0.55 8.40 6.53 2jopA20 ALA 77 HA -0.92 0.35 0.71 -0.75 4.34 3.73 2jopA20 ALA 77 HB3 -1.23 0.01 0.03 -0.04 1.41 0.18 2jopA20 SER 78 H -0.28 0.23 -0.41 -0.55 8.46 7.46 2jopA20 SER 78 HA -0.14 0.07 0.37 -0.75 4.49 4.04 2jopA20 SER 78 HB2 -0.10 0.01 0.07 -0.04 3.95 3.88 2jopA20 SER 78 HB3 -0.08 0.06 0.05 -0.04 3.93 3.92 2jopA20 LYS 79 H -0.13 0.15 -0.12 -0.55 8.42 7.77 2jopA20 LYS 79 HA -0.05 0.07 0.35 -0.75 4.32 3.94 2jopA20 LYS 79 HB2 -0.02 -0.00 0.10 -0.04 1.87 1.91 2jopA20 LYS 79 HB3 -0.04 0.04 0.05 -0.04 1.79 1.81 2jopA20 LYS 79 HG2 0.02 0.12 -0.13 -0.04 1.46 1.43 2jopA20 LYS 79 HG3 0.00 0.05 -0.25 -0.04 1.46 1.22 2jopA20 LYS 79 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2jopA20 LYS 79 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.67 2jopA20 LYS 79 HE2 -0.02 -0.06 0.02 -0.04 2.99 2.90 2jopA20 LYS 79 HE3 0.01 0.04 0.02 -0.04 2.99 3.02 2jopA20 VAL 80 H -0.15 0.11 -0.55 -0.55 8.24 7.10 2jopA20 VAL 80 HA -0.01 0.13 0.37 -0.75 4.13 3.86 2jopA20 VAL 80 HB -0.15 0.10 0.17 -0.04 2.12 2.20 2jopA20 VAL 80 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 2jopA20 VAL 80 HG23 -0.07 -0.02 0.04 -0.04 0.95 0.87 2jopA20 CYS 81 H -0.10 0.37 -0.02 -0.55 8.50 8.20 2jopA20 CYS 81 HA -0.03 0.10 0.36 -0.75 4.58 4.26 2jopA20 CYS 81 HB2 -0.07 0.12 -0.39 -0.04 2.97 2.58 2jopA20 CYS 81 HB3 -0.05 0.06 -0.20 -0.04 2.97 2.74 2jopA20 GLN 82 H -0.06 0.45 -0.36 -0.55 8.47 7.96 2jopA20 GLN 82 HA -0.03 0.00 0.58 -0.75 4.36 4.16 2jopA20 GLN 82 HB2 -0.04 0.06 0.06 -0.04 2.15 2.19 2jopA20 GLN 82 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 2jopA20 GLN 82 HG2 -0.02 0.02 -0.17 -0.04 2.40 2.19 2jopA20 GLN 82 HG3 -0.02 -0.05 0.04 -0.04 2.39 2.32 2jopA20 GLN 82 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.87 2jopA20 GLN 82 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 2jopA20 ARG 83 H -0.02 0.47 -0.24 -0.55 8.46 8.12 2jopA20 ARG 83 HA -0.01 0.02 0.58 -0.75 4.34 4.18 2jopA20 ARG 83 HB2 0.01 0.25 0.25 -0.04 1.90 2.36 2jopA20 ARG 83 HB3 0.01 -0.07 0.13 -0.04 1.80 1.83 2jopA20 ARG 83 HG2 0.00 -0.09 0.08 -0.04 1.67 1.62 2jopA20 ARG 83 HG3 -0.00 0.16 0.14 -0.04 1.67 1.92 2jopA20 ARG 83 HD2 0.02 -0.09 0.00 -0.04 3.22 3.11 2jopA20 ARG 83 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.18 2jopA20 LEU 84 H -0.01 0.11 -0.52 -0.55 8.37 7.40 2jopA20 LEU 84 HA -0.00 0.13 0.65 -0.75 4.35 4.37 2jopA20 LEU 84 HB2 -0.02 -0.07 0.15 -0.04 1.64 1.66 2jopA20 LEU 84 HB3 -0.01 0.01 0.17 -0.04 1.64 1.77 2jopA20 LEU 84 HG 0.00 0.29 -0.02 -0.04 1.64 1.87 2jopA20 LEU 84 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2jopA20 LEU 84 HD23 0.02 0.05 0.06 -0.04 0.89 0.97 2jopA20 ASN 85 H -0.01 0.24 -0.79 -0.55 8.53 7.42 2jopA20 ASN 85 HA -0.01 0.03 0.31 -0.75 4.76 4.34 2jopA20 ASN 85 HB2 -0.01 -0.08 0.18 -0.04 2.88 2.94 2jopA20 ASN 85 HB3 -0.01 0.03 -0.00 -0.04 2.79 2.77 2jopA20 ASN 85 HD21 -0.01 0.05 -0.29 -0.04 7.03 6.74 2jopA20 ASN 85 HD22 -0.01 -0.06 -0.13 -0.04 7.74 7.50 2jopA20 CYS 86 H -0.02 0.62 -0.28 -0.55 8.50 8.27 2jopA20 CYS 86 HA -0.02 0.17 0.88 -0.75 4.58 4.86 2jopA20 CYS 86 HB2 -0.02 -0.02 -0.03 -0.04 2.97 2.86 2jopA20 CYS 86 HB3 -0.03 0.02 0.17 -0.04 2.97 3.09 2jopA20 GLY 87 H -0.02 0.08 -0.18 -0.55 8.43 7.76 2jopA20 GLY 87 HA2 -0.02 -0.01 0.20 -0.51 4.01 3.66 2jopA20 GLY 87 HA3 -0.02 0.04 0.35 -0.51 4.01 3.87 2jopA20 ASP 88 H -0.03 0.11 0.12 -0.55 8.40 8.05 2jopA20 ASP 88 HA -0.05 0.07 0.43 -0.75 4.63 4.32 2jopA20 ASP 88 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 2jopA20 ASP 88 HB3 -0.04 0.07 0.14 -0.04 2.70 2.82 2jopA20 PRO 89 HA -0.12 0.03 0.34 -0.51 4.44 4.18 2jopA20 PRO 89 HB2 -0.21 0.12 -0.19 -0.04 2.28 1.96 2jopA20 PRO 89 HB3 -0.25 -0.06 -0.66 -0.04 2.02 1.01 2jopA20 PRO 89 HG2 -0.10 0.03 0.10 -0.04 2.03 2.01 2jopA20 PRO 89 HG3 -0.17 0.01 0.07 -0.04 2.03 1.90 2jopA20 PRO 89 HD2 -0.07 0.11 0.21 -0.04 3.68 3.89 2jopA20 PRO 89 HD3 -0.10 0.06 0.19 -0.04 3.65 3.76 2jopA20 LEU 90 H -0.08 0.15 0.04 -0.55 8.37 7.93 2jopA20 LEU 90 HA -0.05 0.17 -1.09 -0.75 4.35 2.62 2jopA20 LEU 90 HB2 -0.02 0.02 -0.16 -0.04 1.64 1.45 2jopA20 LEU 90 HB3 -0.04 0.03 -0.27 -0.04 1.64 1.32 2jopA20 LEU 90 HG -0.05 0.04 -0.04 -0.04 1.64 1.55 2jopA20 LEU 90 HD13 -0.15 -0.05 -0.07 -0.04 0.93 0.62 2jopA20 LEU 90 HD23 0.06 0.02 -0.18 -0.04 0.89 0.75 2jopA20 SER 91 H -0.04 0.72 0.15 -0.55 8.46 8.75 2jopA20 SER 91 HA -0.01 0.00 0.66 -0.75 4.49 4.39 2jopA20 SER 91 HB2 -0.02 0.25 0.13 -0.04 3.95 4.27 2jopA20 SER 91 HB3 -0.03 -0.04 -0.04 -0.04 3.93 3.79 2jopA20 LEU 92 H 0.01 0.13 0.14 -0.55 8.37 8.10 2jopA20 LEU 92 HA 0.02 0.28 0.93 -0.75 4.35 4.84 2jopA20 LEU 92 HB2 0.05 -0.05 0.12 -0.04 1.64 1.72 2jopA20 LEU 92 HB3 0.05 0.10 0.07 -0.04 1.64 1.82 2jopA20 LEU 92 HG 0.10 -0.01 -0.22 -0.04 1.64 1.46 2jopA20 LEU 92 HD13 0.14 0.02 0.07 -0.04 0.93 1.11 2jopA20 LEU 92 HD23 0.10 0.00 -0.17 -0.04 0.89 0.78 2jopA20 GLY 93 H 0.03 0.44 0.35 -0.55 8.43 8.70 2jopA20 GLY 93 HA2 -0.03 0.13 0.41 -0.51 4.01 4.00 2jopA20 GLY 93 HA3 0.00 0.04 0.35 -0.51 4.01 3.89 2jopA20 PRO 94 HA 0.12 0.26 0.64 -0.51 4.44 4.94 2jopA20 PRO 94 HB2 0.04 0.04 0.12 -0.04 2.28 2.44 2jopA20 PRO 94 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 2jopA20 PRO 94 HG2 0.01 0.03 0.16 -0.04 2.03 2.19 2jopA20 PRO 94 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 2jopA20 PRO 94 HD2 -0.02 0.11 0.18 -0.04 3.68 3.91 2jopA20 PRO 94 HD3 -0.03 0.12 0.11 -0.04 3.65 3.81 2jopA20 PHE 95 H 0.23 0.31 0.29 -0.55 8.34 8.62 2jopA20 PHE 95 HA 0.02 0.15 0.62 -0.75 4.62 4.65 2jopA20 PHE 95 HB2 0.04 0.09 -0.01 -0.04 3.15 3.23 2jopA20 PHE 95 HB3 0.06 0.05 -0.03 -0.04 3.06 3.09 2jopA20 PHE 95 HD2 0.03 0.08 -0.04 -0.04 7.28 7.31 2jopA20 PHE 95 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 2jopA20 PHE 95 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 2jopA20 LEU 96 H -0.38 0.08 0.07 -0.55 8.37 7.59 2jopA20 LEU 96 HA -0.12 0.11 0.55 -0.75 4.35 4.14 2jopA20 LEU 96 HB2 -0.50 -0.01 0.08 -0.04 1.64 1.16 2jopA20 LEU 96 HB3 -0.06 -0.03 0.00 -0.04 1.64 1.51 2jopA20 LEU 96 HG -0.13 -0.01 -0.02 -0.04 1.64 1.44 2jopA20 LEU 96 HD13 -0.05 -0.00 -0.15 -0.04 0.93 0.69 2jopA20 LEU 96 HD23 -0.14 -0.00 0.03 -0.04 0.89 0.74 2jopA20 LYS 97 H -0.05 0.17 0.18 -0.55 8.42 8.17 2jopA20 LYS 97 HA -0.04 0.08 0.77 -0.75 4.32 4.37 2jopA20 LYS 97 HB2 -0.09 -0.00 0.08 -0.04 1.87 1.82 2jopA20 LYS 97 HB3 -0.13 0.02 0.18 -0.04 1.79 1.81 2jopA20 LYS 97 HG2 -0.49 0.04 -0.22 -0.04 1.46 0.75 2jopA20 LYS 97 HG3 -1.26 -0.03 0.01 -0.04 1.46 0.13 2jopA20 LYS 97 HD2 -0.14 -0.04 -0.02 -0.04 1.69 1.45 2jopA20 LYS 97 HD3 -0.16 -0.00 -0.01 -0.04 1.68 1.46 2jopA20 LYS 97 HE2 -0.52 0.01 -0.07 -0.04 2.99 2.37 2jopA20 LYS 97 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.81 2jopA20 THR 98 H -0.06 0.12 0.17 -0.55 8.28 7.97 2jopA20 THR 98 HA -0.08 0.19 0.59 -0.75 4.39 4.34 2jopA20 THR 98 HB 0.05 -0.03 0.02 -0.04 4.32 4.33 2jopA20 THR 98 HG23 0.00 0.01 0.10 -0.04 1.22 1.30 2jopA20 TYR 99 H -0.46 -0.01 0.13 -0.55 8.29 7.40 2jopA20 TYR 99 HA 0.04 0.19 0.79 -0.75 4.56 4.83 2jopA20 TYR 99 HB2 0.04 -0.00 0.04 -0.04 3.06 3.10 2jopA20 TYR 99 HB3 0.06 0.05 0.01 -0.04 2.98 3.05 2jopA20 TYR 99 HD2 0.05 0.01 -0.20 -0.04 7.15 6.97 2jopA20 TYR 99 HE2 0.05 0.02 -0.08 -0.04 6.85 6.79 2jopA20 THR 100 H 0.21 0.10 0.22 -0.55 8.28 8.26 2jopA20 THR 100 HA 0.10 0.32 0.92 -0.75 4.39 4.97 2jopA20 THR 100 HB 0.07 0.07 0.13 -0.04 4.32 4.55 2jopA20 THR 100 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 2jopA20 PRO 101 HA 0.11 0.24 0.38 -0.51 4.44 4.65 2jopA20 PRO 101 HB2 0.06 -0.01 0.15 -0.04 2.28 2.44 2jopA20 PRO 101 HB3 0.07 0.13 0.18 -0.04 2.02 2.36 2jopA20 PRO 101 HG2 0.05 0.02 0.00 -0.04 2.03 2.06 2jopA20 PRO 101 HG3 0.05 0.05 0.08 -0.04 2.03 2.16 2jopA20 PRO 101 HD2 0.06 0.06 0.19 -0.04 3.68 3.95 2jopA20 PRO 101 HD3 0.07 0.18 0.21 -0.04 3.65 4.07 2jopA20 GLN 102 H 0.12 -0.19 -0.83 -0.55 8.47 7.02 2jopA20 GLN 102 HA 0.39 0.20 0.82 -0.75 4.36 5.02 2jopA20 GLN 102 HB2 0.12 0.03 0.00 -0.04 2.15 2.26 2jopA20 GLN 102 HB3 0.08 0.08 -0.11 -0.04 2.02 2.02 2jopA20 GLN 102 HG2 0.05 0.04 -0.07 -0.04 2.40 2.38 2jopA20 GLN 102 HG3 0.07 -0.12 -0.06 -0.04 2.39 2.24 2jopA20 GLN 102 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 2jopA20 GLN 102 HE22 0.05 0.05 -0.01 -0.04 7.69 7.73 2jopA20 SER 103 H 0.10 -0.09 0.08 -0.55 8.46 8.00 2jopA20 SER 103 HA 0.08 0.18 0.75 -0.75 4.49 4.74 2jopA20 SER 103 HB2 0.09 -0.10 0.17 -0.04 3.95 4.06 2jopA20 SER 103 HB3 0.08 0.05 0.14 -0.04 3.93 4.15 2jopA20 SER 104 H 0.10 0.18 0.12 -0.55 8.46 8.32 2jopA20 SER 104 HA 0.03 0.68 1.01 -0.75 4.49 5.45 2jopA20 SER 104 HB2 0.16 -0.16 0.03 -0.04 3.95 3.94 2jopA20 SER 104 HB3 0.12 0.24 0.11 -0.04 3.93 4.36 2jopA20 ILE 105 H -0.10 0.46 0.34 -0.55 8.25 8.39 2jopA20 ILE 105 HA -0.21 -0.09 0.94 -0.75 4.18 4.07 2jopA20 ILE 105 HB -0.39 0.23 0.04 -0.04 1.89 1.73 2jopA20 ILE 105 HG12 -0.31 0.02 -0.15 -0.04 1.49 1.01 2jopA20 ILE 105 HG13 -0.05 0.16 -0.12 -0.04 1.21 1.16 2jopA20 ILE 105 HG23 -0.52 -0.01 -0.27 -0.04 0.93 0.10 2jopA20 ILE 105 HD13 -0.26 -0.06 -0.15 -0.04 0.88 0.36 2jopA20 ILE 106 H -0.29 0.35 -0.24 -0.55 8.25 7.52 2jopA20 ILE 106 HA -0.49 0.04 0.88 -0.75 4.18 3.86 2jopA20 ILE 106 HB -0.33 0.05 -0.02 -0.04 1.89 1.55 2jopA20 ILE 106 HG12 -0.25 0.02 -0.11 -0.04 1.49 1.11 2jopA20 ILE 106 HG13 -0.17 -0.08 -0.21 -0.04 1.21 0.70 2jopA20 ILE 106 HG23 -0.69 0.01 -0.16 -0.04 0.93 0.05 2jopA20 ILE 106 HD13 -0.09 0.04 -0.00 -0.04 0.88 0.79 2jopA20 CYS 107 H -1.01 0.11 0.00 -0.55 8.50 7.06 2jopA20 CYS 107 HA -0.80 0.01 0.87 -0.75 4.58 3.90 2jopA20 CYS 107 HB2 -3.51 -0.05 -0.04 -0.04 2.97 -0.67 2jopA20 CYS 107 HB3 -1.28 0.41 0.31 -0.04 2.97 2.37 2jopA20 TYR 108 H -0.59 0.43 0.20 -0.55 8.29 7.78 2jopA20 TYR 108 HA -0.33 0.08 0.77 -0.75 4.56 4.34 2jopA20 TYR 108 HB2 -0.20 0.01 -0.07 -0.04 3.06 2.76 2jopA20 TYR 108 HB3 -0.14 -0.05 0.13 -0.04 2.98 2.88 2jopA20 TYR 108 HD2 -0.17 0.02 -0.13 -0.04 7.15 6.83 2jopA20 TYR 108 HE2 -0.13 -0.01 -0.10 -0.04 6.85 6.57 2jopA20 GLY 109 H 0.10 0.22 0.15 -0.55 8.43 8.35 2jopA20 GLY 109 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 2jopA20 GLY 109 HA3 0.09 0.14 0.99 -0.51 4.01 4.73 2jopA20 GLN 110 H 0.15 0.18 0.21 -0.55 8.47 8.46 2jopA20 GLN 110 HA 0.10 0.22 0.82 -0.75 4.36 4.75 2jopA20 GLN 110 HB2 0.07 0.04 0.04 -0.04 2.15 2.25 2jopA20 GLN 110 HB3 0.08 -0.08 0.11 -0.04 2.02 2.09 2jopA20 GLN 110 HG2 0.08 0.03 -0.37 -0.04 2.40 2.10 2jopA20 GLN 110 HG3 0.07 0.05 -0.00 -0.04 2.39 2.46 2jopA20 GLN 110 HE21 0.05 0.04 -0.04 -0.04 6.97 6.98 2jopA20 GLN 110 HE22 0.04 0.00 -0.04 -0.04 7.69 7.65 2jopA20 LEU 111 H 0.10 0.25 -0.00 -0.55 8.37 8.17 2jopA20 LEU 111 HA -0.14 0.04 0.39 -0.75 4.35 3.89 2jopA20 LEU 111 HB2 0.12 0.06 0.03 -0.04 1.64 1.81 2jopA20 LEU 111 HB3 0.13 0.01 0.18 -0.04 1.64 1.93 2jopA20 LEU 111 HG 0.37 -0.09 -0.12 -0.04 1.64 1.76 2jopA20 LEU 111 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 2jopA20 LEU 111 HD23 0.25 0.02 0.04 -0.04 0.89 1.16 2jopA20 GLY 112 H -0.72 0.27 0.11 -0.55 8.43 7.54 2jopA20 GLY 112 HA2 -0.58 -0.05 0.32 -0.51 4.01 3.19 2jopA20 GLY 112 HA3 0.19 0.22 0.63 -0.51 4.01 4.54 2jopA20 SER 113 H -0.06 0.43 -0.11 -0.55 8.46 8.17 2jopA20 SER 113 HA -0.08 0.13 0.71 -0.75 4.49 4.50 2jopA20 SER 113 HB2 0.08 -0.03 0.26 -0.04 3.95 4.22 2jopA20 SER 113 HB3 0.05 0.01 0.06 -0.04 3.93 4.00 2jopA20 PHE 114 H -0.02 0.51 0.34 -0.55 8.34 8.62 2jopA20 PHE 114 HA 0.43 0.10 0.52 -0.75 4.62 4.92 2jopA20 PHE 114 HB2 -0.31 0.15 -0.05 -0.04 3.15 2.90 2jopA20 PHE 114 HB3 0.11 -0.02 0.04 -0.04 3.06 3.15 2jopA20 PHE 114 HD2 -0.42 -0.05 -0.44 -0.04 7.28 6.33 2jopA20 PHE 114 HE2 -1.41 -0.05 -0.13 -0.04 7.38 5.75 2jopA20 PHE 114 HZ -1.66 0.02 -0.10 -0.04 7.32 5.54 2jopA20 SER 115 H 0.19 0.39 -0.13 -0.55 8.46 8.37 2jopA20 SER 115 HA 0.06 0.14 0.77 -0.75 4.49 4.71 2jopA20 SER 115 HB2 0.05 -0.04 -0.05 -0.04 3.95 3.86 2jopA20 SER 115 HB3 0.05 0.02 0.07 -0.04 3.93 4.03 2jopA20 ASN 116 H 0.06 0.17 0.19 -0.55 8.53 8.40 2jopA20 ASN 116 HA -0.05 0.20 0.97 -0.75 4.76 5.11 2jopA20 ASN 116 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.86 2jopA20 ASN 116 HB3 -0.05 0.07 0.02 -0.04 2.79 2.79 2jopA20 ASN 116 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 2jopA20 ASN 116 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.65 2jopA20 CYS 117 H -0.14 0.23 0.16 -0.55 8.50 8.20 2jopA20 CYS 117 HA -0.48 -0.03 0.91 -0.75 4.58 4.23 2jopA20 CYS 117 HB2 -0.32 0.05 -0.09 -0.04 2.97 2.56 2jopA20 CYS 117 HB3 -0.46 -0.02 -0.00 -0.04 2.97 2.45 2jopA20 SER 118 H -0.39 0.23 -0.08 -0.55 8.46 7.68 2jopA20 SER 118 HA -0.06 0.09 0.39 -0.75 4.49 4.17 2jopA20 SER 118 HB2 -0.02 0.20 0.04 -0.04 3.95 4.13 2jopA20 SER 118 HB3 0.04 -0.06 0.20 -0.04 3.93 4.06 2jopA20 HIS 119 H 0.10 0.15 0.17 -0.55 8.41 8.29 2jopA20 HIS 119 HA -0.08 0.16 0.82 -0.75 4.63 4.77 2jopA20 HIS 119 HB2 -0.03 -0.06 0.14 -0.04 3.26 3.28 2jopA20 HIS 119 HB3 -0.02 0.21 -0.00 -0.04 3.20 3.34 2jopA20 HIS 119 HD2 -0.03 -0.09 -0.05 -0.04 6.97 6.76 2jopA20 HIS 119 HE1 0.04 0.05 0.04 -0.04 7.75 7.83 2jopA20 SER 120 H -0.01 0.52 0.13 -0.55 8.46 8.55 2jopA20 SER 120 HA -0.06 0.02 0.54 -0.75 4.49 4.23 2jopA20 SER 120 HB2 0.04 0.09 0.02 -0.04 3.95 4.06 2jopA20 SER 120 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2jopA20 ARG 121 H 0.02 0.49 0.20 -0.55 8.46 8.61 2jopA20 ARG 121 HA 0.04 0.21 0.83 -0.75 4.34 4.67 2jopA20 ARG 121 HB2 0.03 0.01 0.07 -0.04 1.90 1.97 2jopA20 ARG 121 HB3 0.02 -0.01 0.18 -0.04 1.80 1.95 2jopA20 ARG 121 HG2 0.07 -0.07 -0.27 -0.04 1.67 1.35 2jopA20 ARG 121 HG3 0.01 -0.02 0.00 -0.04 1.67 1.61 2jopA20 ARG 121 HD2 0.04 0.13 -0.10 -0.04 3.22 3.25 2jopA20 ARG 121 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 2jopA20 ASN 122 H 0.02 0.16 -0.13 -0.55 8.53 8.04 2jopA20 ASN 122 HA 0.02 0.21 0.64 -0.75 4.76 4.88 2jopA20 ASN 122 HB2 0.02 0.14 -0.16 -0.04 2.88 2.83 2jopA20 ASN 122 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.70 2jopA20 ASN 122 HD21 0.01 0.12 0.08 -0.04 7.03 7.20 2jopA20 ASN 122 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2jopA20 ASP 123 H 0.02 0.20 0.06 -0.55 8.40 8.13 2jopA20 ASP 123 HA 0.02 0.23 0.28 -0.75 4.63 4.40 2jopA20 ASP 123 HB2 0.16 0.03 0.04 -0.04 2.71 2.91 2jopA20 ASP 123 HB3 0.08 0.01 0.02 -0.04 2.70 2.76 2jopA20 MET 124 H -0.05 -0.00 -0.67 -0.55 8.47 7.20 2jopA20 MET 124 HA -0.12 0.07 0.29 -0.75 4.52 4.01 2jopA20 MET 124 HB2 -0.03 -0.04 -0.05 -0.04 2.15 1.99 2jopA20 MET 124 HB3 -0.02 0.05 -0.12 -0.04 2.03 1.90 2jopA20 MET 124 HG2 0.00 -0.08 -0.04 -0.04 2.63 2.47 2jopA20 MET 124 HG3 0.05 0.04 -0.04 -0.04 2.56 2.56 2jopA20 MET 124 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 2jopA20 CYS 125 H -0.12 0.11 -0.31 -0.55 8.50 7.63 2jopA20 CYS 125 HA -0.11 0.15 0.99 -0.75 4.58 4.85 2jopA20 CYS 125 HB2 -0.16 0.18 0.15 -0.04 2.97 3.10 2jopA20 CYS 125 HB3 -0.13 -0.09 0.02 -0.04 2.97 2.72 2jopA20 HIS 126 H -0.23 0.20 -0.07 -0.55 8.41 7.77 2jopA20 HIS 126 HA 0.15 0.13 0.65 -0.75 4.63 4.81 2jopA20 HIS 126 HB2 0.07 0.01 -0.03 -0.04 3.26 3.28 2jopA20 HIS 126 HB3 0.07 -0.08 0.12 -0.04 3.20 3.27 2jopA20 HIS 126 HD2 0.06 -0.06 -0.00 -0.04 6.97 6.93 2jopA20 HIS 126 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 2jopA20 SER 127 H 0.23 0.14 0.01 -0.55 8.46 8.30 2jopA20 SER 127 HA 0.43 0.10 0.31 -0.75 4.49 4.57 2jopA20 SER 127 HB2 0.14 0.06 -0.42 -0.04 3.95 3.70 2jopA20 SER 127 HB3 0.08 -0.09 0.01 -0.04 3.93 3.89 2jopA20 LEU 128 H 0.18 0.66 0.27 -0.55 8.37 8.93 2jopA20 LEU 128 HA 0.13 0.14 0.78 -0.75 4.35 4.64 2jopA20 LEU 128 HB2 0.08 0.12 0.23 -0.04 1.64 2.03 2jopA20 LEU 128 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 2jopA20 LEU 128 HG 0.07 -0.02 0.03 -0.04 1.64 1.68 2jopA20 LEU 128 HD13 0.07 0.01 -0.18 -0.04 0.93 0.80 2jopA20 LEU 128 HD23 0.11 -0.02 -0.22 -0.04 0.89 0.73 2jopA20 GLY 129 H 0.12 0.79 0.39 -0.55 8.43 9.18 2jopA20 GLY 129 HA2 0.10 0.11 0.91 -0.51 4.01 4.62 2jopA20 GLY 129 HA3 0.09 -0.03 0.24 -0.51 4.01 3.80 2jopA20 LEU 130 H -0.03 0.33 0.17 -0.55 8.37 8.30 2jopA20 LEU 130 HA -0.02 0.65 0.93 -0.75 4.35 5.15 2jopA20 LEU 130 HB2 0.05 0.06 0.10 -0.04 1.64 1.81 2jopA20 LEU 130 HB3 0.02 -0.10 -0.11 -0.04 1.64 1.41 2jopA20 LEU 130 HG 0.10 -0.06 -0.32 -0.04 1.64 1.32 2jopA20 LEU 130 HD13 0.23 -0.03 -0.05 -0.04 0.93 1.03 2jopA20 LEU 130 HD23 0.08 0.06 -0.36 -0.04 0.89 0.62 2jopA20 THR 131 H -0.06 0.36 0.06 -0.55 8.28 8.08 2jopA20 THR 131 HA -0.10 0.07 0.70 -0.75 4.39 4.31 2jopA20 THR 131 HB -0.26 -0.02 -0.22 -0.04 4.32 3.79 2jopA20 THR 131 HG23 -0.09 0.00 -0.12 -0.04 1.22 0.97 2jopA20 CYS 132 H -0.05 0.71 0.20 -0.55 8.50 8.81 2jopA20 CYS 132 HA -0.05 -0.29 0.06 -0.75 4.58 3.54 2jopA20 CYS 132 HB2 -0.03 0.08 0.26 -0.04 2.97 3.24 2jopA20 CYS 132 HB3 -0.04 0.20 -0.07 -0.04 2.97 3.02 2jopA20 LEU 133 H -0.05 0.15 -1.07 -0.55 8.37 6.85 2jopA20 LEU 133 HA -0.03 -0.02 0.23 -0.75 4.35 3.78 2jopA20 LEU 133 HB2 -0.03 -0.28 0.04 -0.04 1.64 1.34 2jopA20 LEU 133 HB3 -0.03 0.43 0.17 -0.04 1.64 2.18 2jopA20 LEU 133 HG -0.02 0.03 -0.20 -0.04 1.64 1.42 2jopA20 LEU 133 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.85 2jopA20 LEU 133 HD23 -0.02 -0.04 0.02 -0.04 0.89 0.82 2jopA20 GLU 134 H -0.03 0.70 -0.00 -0.55 8.60 8.73 2jopA20 GLU 134 HA -0.02 0.20 0.67 -0.75 4.29 4.38 2jopA20 GLU 134 HB2 -0.01 -0.02 0.02 -0.04 2.09 2.04 2jopA20 GLU 134 HB3 -0.01 -0.00 -0.16 -0.04 1.99 1.77 2jopA20 GLU 134 HG2 -0.01 0.08 0.05 -0.04 2.34 2.42 2jopA20 GLU 134 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.31