============================================================================= 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 -96.980 -8.682 -33.658 -99.200 -91.000 TRP6 4 1.020 -94.989 -8.840 -34.914 -99.200 -91.000 TYR 5 0.840 -102.980 -9.591 -32.380 -99.200 -91.000 PHE 9 1.000 -97.038 -5.085 -27.181 -99.200 -91.000 TYR 27 0.840 -94.308 -0.621 -21.554 -99.200 -91.000 TRP 32 1.040 -90.231 0.435 -23.324 -99.200 -91.000 TRP6 32 1.020 -91.080 0.603 -25.519 -99.200 -91.000 HIS 33 0.900 -88.079 -8.179 -21.949 -99.200 -91.000 TRP 40 1.040 -93.517 -14.382 -29.657 -99.200 -91.000 TRP6 40 1.020 -92.228 -12.416 -29.412 -99.200 -91.000 TRP 47 1.040 -89.781 -15.989 -49.257 -99.200 -91.000 TRP6 47 1.020 -89.660 -16.538 -51.545 -99.200 -91.000 PHE 71 1.000 -81.135 -2.677 -40.320 -99.200 -91.000 TYR 75 0.840 -80.475 -8.283 -32.683 -99.200 -91.000 TYR 84 0.840 -86.951 -19.861 -28.779 -99.200 -91.000 PHE 90 1.000 -95.178 -9.777 -28.886 -99.200 -91.000 HIS 95 0.900 -80.127 -16.207 -21.529 -99.200 -91.000 HIS 102 0.900 -75.529 -15.638 -37.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA49 ARG 25 H -0.05 0.15 0.04 -0.55 8.46 8.05 2jopA49 ARG 25 HA -0.03 -0.00 0.21 -0.75 4.34 3.76 2jopA49 ARG 25 HB2 -0.01 0.03 -0.03 -0.04 1.90 1.84 2jopA49 ARG 25 HB3 -0.02 0.01 0.04 -0.04 1.80 1.79 2jopA49 ARG 25 HG2 -0.04 -0.07 0.03 -0.04 1.67 1.54 2jopA49 ARG 25 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.56 2jopA49 ARG 25 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2jopA49 ARG 25 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2jopA49 LEU 26 H -0.12 0.18 -0.07 -0.55 8.37 7.81 2jopA49 LEU 26 HA -0.07 0.15 0.63 -0.75 4.35 4.31 2jopA49 LEU 26 HB2 0.02 -0.08 -0.04 -0.04 1.64 1.49 2jopA49 LEU 26 HB3 0.09 0.05 0.00 -0.04 1.64 1.74 2jopA49 LEU 26 HG 0.01 0.02 -0.47 -0.04 1.64 1.16 2jopA49 LEU 26 HD13 0.05 0.05 -0.11 -0.04 0.93 0.88 2jopA49 LEU 26 HD23 0.07 0.01 0.08 -0.04 0.89 1.02 2jopA49 SER 27 H -0.60 0.26 0.11 -0.55 8.46 7.68 2jopA49 SER 27 HA -0.94 0.25 0.84 -0.75 4.49 3.88 2jopA49 SER 27 HB2 -0.98 -0.06 0.18 -0.04 3.95 3.05 2jopA49 SER 27 HB3 -0.56 0.15 -0.03 -0.04 3.93 3.46 2jopA49 TRP 28 H -0.79 0.20 0.10 -0.55 7.97 6.93 2jopA49 TRP 28 HA -1.07 0.22 0.45 -0.75 4.62 3.46 2jopA49 TRP 28 HB2 -0.19 0.04 0.11 -0.04 3.23 3.16 2jopA49 TRP 28 HB3 -0.75 0.02 0.02 -0.04 3.23 2.47 2jopA49 TRP 28 HD1 -0.08 -0.09 -0.13 -0.04 7.22 6.87 2jopA49 TRP 28 HE1 0.04 0.03 -0.13 -0.04 10.20 10.10 2jopA49 TRP 28 HE3 0.10 0.01 -0.02 -0.04 7.59 7.63 2jopA49 TRP 28 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.41 2jopA49 TRP 28 HZ3 0.08 0.03 -0.00 -0.04 7.13 7.20 2jopA49 TRP 28 HH2 0.04 0.08 0.02 -0.04 7.19 7.29 2jopA49 TYR 29 H -0.47 -0.06 -0.66 -0.55 8.29 6.55 2jopA49 TYR 29 HA -0.13 0.24 0.79 -0.75 4.56 4.71 2jopA49 TYR 29 HB2 -0.07 0.04 0.13 -0.04 3.06 3.11 2jopA49 TYR 29 HB3 -0.10 0.02 -0.06 -0.04 2.98 2.80 2jopA49 TYR 29 HD2 0.12 -0.02 -0.13 -0.04 7.15 7.09 2jopA49 TYR 29 HE2 0.00 0.01 -0.01 -0.04 6.85 6.82 2jopA49 ASP 30 H -0.41 0.23 -0.19 -0.55 8.40 7.48 2jopA49 ASP 30 HA -0.09 0.13 0.62 -0.75 4.63 4.53 2jopA49 ASP 30 HB2 -0.23 0.25 0.23 -0.04 2.71 2.92 2jopA49 ASP 30 HB3 -0.01 -0.12 -0.01 -0.04 2.70 2.52 2jopA49 PRO 31 HA 0.03 0.12 0.25 -0.51 4.44 4.33 2jopA49 PRO 31 HB2 0.02 0.01 0.03 -0.04 2.28 2.29 2jopA49 PRO 31 HB3 0.02 0.06 0.09 -0.04 2.02 2.14 2jopA49 PRO 31 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2jopA49 PRO 31 HG3 0.03 0.09 0.12 -0.04 2.03 2.22 2jopA49 PRO 31 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2jopA49 PRO 31 HD3 0.02 0.20 0.32 -0.04 3.65 4.15 2jopA49 ASP 32 H 0.03 0.01 -0.28 -0.55 8.40 7.61 2jopA49 ASP 32 HA 0.03 0.20 0.55 -0.75 4.63 4.65 2jopA49 ASP 32 HB2 0.02 -0.02 0.01 -0.04 2.71 2.67 2jopA49 ASP 32 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 2jopA49 PHE 33 H 0.12 0.13 -0.48 -0.55 8.34 7.56 2jopA49 PHE 33 HA -0.08 0.00 0.37 -0.75 4.62 4.16 2jopA49 PHE 33 HB2 -0.17 -0.17 0.12 -0.04 3.15 2.89 2jopA49 PHE 33 HB3 -0.13 0.10 0.09 -0.04 3.06 3.08 2jopA49 PHE 33 HD2 -0.16 -0.03 -0.18 -0.04 7.28 6.87 2jopA49 PHE 33 HE2 -0.15 -0.08 -0.16 -0.04 7.38 6.95 2jopA49 PHE 33 HZ -0.09 -0.04 -0.34 -0.04 7.32 6.80 2jopA49 GLN 34 H -0.48 0.15 0.23 -0.55 8.47 7.82 2jopA49 GLN 34 HA 0.01 0.19 0.77 -0.75 4.36 4.58 2jopA49 GLN 34 HB2 -0.04 0.09 0.08 -0.04 2.15 2.24 2jopA49 GLN 34 HB3 -0.24 -0.08 0.18 -0.04 2.02 1.84 2jopA49 GLN 34 HG2 0.41 -0.05 -0.20 -0.04 2.40 2.53 2jopA49 GLN 34 HG3 0.13 0.07 -0.00 -0.04 2.39 2.55 2jopA49 GLN 34 HE21 0.39 0.00 -0.09 -0.04 6.97 7.23 2jopA49 GLN 34 HE22 0.18 -0.02 -0.04 -0.04 7.69 7.77 2jopA49 ALA 35 H 0.13 0.36 0.22 -0.55 8.40 8.56 2jopA49 ALA 35 HA 0.27 0.15 0.93 -0.75 4.34 4.93 2jopA49 ALA 35 HB3 0.38 -0.01 -0.07 -0.04 1.41 1.66 2jopA49 ARG 36 H 0.36 0.55 0.27 -0.55 8.46 9.09 2jopA49 ARG 36 HA 0.14 0.07 0.37 -0.75 4.34 4.17 2jopA49 ARG 36 HB2 0.08 -0.03 0.21 -0.04 1.90 2.11 2jopA49 ARG 36 HB3 0.15 0.19 -0.09 -0.04 1.80 2.00 2jopA49 ARG 36 HG2 0.26 -0.05 -0.25 -0.04 1.67 1.58 2jopA49 ARG 36 HG3 0.04 0.05 -0.39 -0.04 1.67 1.32 2jopA49 ARG 36 HD2 -0.19 -0.05 -0.13 -0.04 3.22 2.81 2jopA49 ARG 36 HD3 -0.03 0.04 -0.05 -0.04 3.22 3.15 2jopA49 LEU 37 H 0.07 0.25 0.17 -0.55 8.37 8.31 2jopA49 LEU 37 HA 0.10 0.26 0.78 -0.75 4.35 4.74 2jopA49 LEU 37 HB2 0.02 0.18 -0.12 -0.04 1.64 1.68 2jopA49 LEU 37 HB3 0.03 -0.13 -0.40 -0.04 1.64 1.11 2jopA49 LEU 37 HG 0.06 -0.01 -0.20 -0.04 1.64 1.45 2jopA49 LEU 37 HD13 -0.02 -0.06 -0.45 -0.04 0.93 0.36 2jopA49 LEU 37 HD23 0.09 0.07 -0.49 -0.04 0.89 0.52 2jopA49 THR 38 H 0.05 0.53 0.25 -0.55 8.28 8.56 2jopA49 THR 38 HA -0.03 0.22 0.74 -0.75 4.39 4.56 2jopA49 THR 38 HB -0.08 -0.08 0.10 -0.04 4.32 4.22 2jopA49 THR 38 HG23 -0.15 0.02 -0.29 -0.04 1.22 0.76 2jopA49 ARG 39 H -0.04 0.23 0.11 -0.55 8.46 8.21 2jopA49 ARG 39 HA -0.03 0.07 0.41 -0.75 4.34 4.04 2jopA49 ARG 39 HB2 -0.03 0.18 0.08 -0.04 1.90 2.09 2jopA49 ARG 39 HB3 -0.03 0.04 0.10 -0.04 1.80 1.87 2jopA49 ARG 39 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 2jopA49 ARG 39 HG3 -0.03 -0.07 -0.23 -0.04 1.67 1.29 2jopA49 ARG 39 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.04 2jopA49 ARG 39 HD3 -0.05 0.06 0.03 -0.04 3.22 3.22 2jopA49 SER 40 H 0.02 0.46 -0.90 -0.55 8.46 7.49 2jopA49 SER 40 HA 0.04 0.20 0.79 -0.75 4.49 4.76 2jopA49 SER 40 HB2 0.10 0.16 0.25 -0.04 3.95 4.42 2jopA49 SER 40 HB3 0.18 0.02 0.15 -0.04 3.93 4.24 2jopA49 ASN 41 H 0.00 -0.08 -0.51 -0.55 8.53 7.40 2jopA49 ASN 41 HA -0.02 -0.02 0.26 -0.75 4.76 4.23 2jopA49 ASN 41 HB2 -0.00 -0.01 -0.25 -0.04 2.88 2.58 2jopA49 ASN 41 HB3 0.01 0.21 0.14 -0.04 2.79 3.11 2jopA49 ASN 41 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2jopA49 ASN 41 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 2jopA49 SER 42 H 0.03 0.72 -0.30 -0.55 8.46 8.35 2jopA49 SER 42 HA 0.00 0.01 0.51 -0.75 4.49 4.27 2jopA49 SER 42 HB2 0.02 0.35 0.24 -0.04 3.95 4.52 2jopA49 SER 42 HB3 0.01 -0.12 0.05 -0.04 3.93 3.83 2jopA49 LYS 43 H -0.00 0.22 0.25 -0.55 8.42 8.33 2jopA49 LYS 43 HA 0.01 0.19 0.67 -0.75 4.32 4.43 2jopA49 LYS 43 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 2jopA49 LYS 43 HB3 -0.00 0.06 0.16 -0.04 1.79 1.96 2jopA49 LYS 43 HG2 -0.00 -0.08 0.15 -0.04 1.46 1.49 2jopA49 LYS 43 HG3 0.00 0.07 -0.11 -0.04 1.46 1.38 2jopA49 LYS 43 HD2 -0.00 0.09 0.04 -0.04 1.69 1.79 2jopA49 LYS 43 HD3 0.01 -0.01 0.08 -0.04 1.68 1.72 2jopA49 LYS 43 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 2jopA49 LYS 43 HE3 -0.01 -0.03 0.06 -0.04 2.99 2.98 2jopA49 CYS 44 H -0.00 0.04 -0.19 -0.55 8.50 7.80 2jopA49 CYS 44 HA -0.01 0.12 0.84 -0.75 4.58 4.77 2jopA49 CYS 44 HB2 -0.01 0.01 0.03 -0.04 2.97 2.96 2jopA49 CYS 44 HB3 -0.01 0.21 0.20 -0.04 2.97 3.32 2jopA49 GLN 45 H -0.01 0.25 -0.60 -0.55 8.47 7.56 2jopA49 GLN 45 HA -0.15 0.02 0.60 -0.75 4.36 4.07 2jopA49 GLN 45 HB2 -0.04 0.18 -0.19 -0.04 2.15 2.06 2jopA49 GLN 45 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 2jopA49 GLN 45 HG2 -0.01 -0.01 -0.19 -0.04 2.40 2.14 2jopA49 GLN 45 HG3 -0.28 0.01 0.04 -0.04 2.39 2.12 2jopA49 GLN 45 HE21 0.18 -0.01 -0.03 -0.04 6.97 7.06 2jopA49 GLN 45 HE22 0.22 0.00 -0.05 -0.04 7.69 7.82 2jopA49 GLY 46 H -0.26 0.52 0.29 -0.55 8.43 8.43 2jopA49 GLY 46 HA2 0.15 -0.01 0.43 -0.51 4.01 4.08 2jopA49 GLY 46 HA3 0.04 0.14 0.40 -0.51 4.01 4.08 2jopA49 GLN 47 H 0.07 0.22 0.25 -0.55 8.47 8.46 2jopA49 GLN 47 HA 0.14 0.07 0.76 -0.75 4.36 4.57 2jopA49 GLN 47 HB2 -0.05 0.02 0.12 -0.04 2.15 2.21 2jopA49 GLN 47 HB3 0.03 0.11 0.07 -0.04 2.02 2.19 2jopA49 GLN 47 HG2 -0.70 -0.05 0.03 -0.04 2.40 1.65 2jopA49 GLN 47 HG3 0.08 0.04 0.05 -0.04 2.39 2.51 2jopA49 GLN 47 HE21 0.25 0.15 0.08 -0.04 6.97 7.40 2jopA49 GLN 47 HE22 0.23 -0.00 -0.04 -0.04 7.69 7.84 2jopA49 LEU 48 H 0.21 0.11 0.17 -0.55 8.37 8.32 2jopA49 LEU 48 HA 0.21 0.19 0.38 -0.75 4.35 4.37 2jopA49 LEU 48 HB2 0.26 0.03 0.05 -0.04 1.64 1.95 2jopA49 LEU 48 HB3 0.30 -0.12 0.17 -0.04 1.64 1.94 2jopA49 LEU 48 HG 0.39 -0.02 -0.31 -0.04 1.64 1.67 2jopA49 LEU 48 HD13 0.31 0.06 -0.13 -0.04 0.93 1.13 2jopA49 LEU 48 HD23 0.52 -0.02 -0.04 -0.04 0.89 1.31 2jopA49 GLU 49 H 0.25 0.87 0.44 -0.55 8.60 9.61 2jopA49 GLU 49 HA 0.34 0.14 0.82 -0.75 4.29 4.84 2jopA49 GLU 49 HB2 0.18 -0.03 -0.10 -0.04 2.09 2.10 2jopA49 GLU 49 HB3 0.25 0.03 -0.00 -0.04 1.99 2.22 2jopA49 GLU 49 HG2 0.77 -0.04 -0.42 -0.04 2.34 2.61 2jopA49 GLU 49 HG3 0.36 -0.02 -0.59 -0.04 2.34 2.05 2jopA49 VAL 50 H 0.42 0.61 0.08 -0.55 8.24 8.79 2jopA49 VAL 50 HA 0.28 0.15 1.01 -0.75 4.13 4.81 2jopA49 VAL 50 HB 0.64 0.03 -0.13 -0.04 2.12 2.62 2jopA49 VAL 50 HG13 0.58 -0.03 -0.13 -0.04 0.97 1.35 2jopA49 VAL 50 HG23 0.59 -0.00 0.09 -0.04 0.95 1.58 2jopA49 TYR 51 H -0.60 0.69 0.30 -0.55 8.29 8.13 2jopA49 TYR 51 HA -0.90 0.13 0.59 -0.75 4.56 3.62 2jopA49 TYR 51 HB2 -3.48 -0.01 0.00 -0.04 3.06 -0.47 2jopA49 TYR 51 HB3 -1.21 0.08 0.28 -0.04 2.98 2.08 2jopA49 TYR 51 HD2 -0.95 -0.02 -0.21 -0.04 7.15 5.93 2jopA49 TYR 51 HE2 -0.17 0.11 -0.12 -0.04 6.85 6.63 2jopA49 LEU 52 H -0.28 0.74 0.17 -0.55 8.37 8.45 2jopA49 LEU 52 HA -0.27 0.16 1.01 -0.75 4.35 4.50 2jopA49 LEU 52 HB2 0.15 0.06 0.04 -0.04 1.64 1.85 2jopA49 LEU 52 HB3 0.43 -0.02 -0.08 -0.04 1.64 1.93 2jopA49 LEU 52 HG 0.20 0.27 0.22 -0.04 1.64 2.29 2jopA49 LEU 52 HD13 0.17 -0.04 0.11 -0.04 0.93 1.12 2jopA49 LEU 52 HD23 0.51 -0.01 -0.03 -0.04 0.89 1.33 2jopA49 LYS 53 H -0.40 0.26 0.03 -0.55 8.42 7.76 2jopA49 LYS 53 HA -0.20 0.06 0.37 -0.75 4.32 3.79 2jopA49 LYS 53 HB2 -0.06 0.00 -0.14 -0.04 1.87 1.64 2jopA49 LYS 53 HB3 -0.07 0.15 0.07 -0.04 1.79 1.90 2jopA49 LYS 53 HG2 -0.06 -0.00 0.08 -0.04 1.46 1.44 2jopA49 LYS 53 HG3 -0.03 0.00 -0.00 -0.04 1.46 1.39 2jopA49 LYS 53 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 2jopA49 LYS 53 HD3 -0.05 0.01 -0.35 -0.04 1.68 1.25 2jopA49 LYS 53 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2jopA49 LYS 53 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2jopA49 ASP 54 H -0.41 0.50 -0.84 -0.55 8.40 7.10 2jopA49 ASP 54 HA -0.12 0.04 0.18 -0.75 4.63 3.98 2jopA49 ASP 54 HB2 0.08 -0.04 0.06 -0.04 2.71 2.78 2jopA49 ASP 54 HB3 -0.00 0.24 0.24 -0.04 2.70 3.14 2jopA49 GLY 55 H -0.08 0.33 0.18 -0.55 8.43 8.31 2jopA49 GLY 55 HA2 -0.02 0.11 0.59 -0.51 4.01 4.18 2jopA49 GLY 55 HA3 0.12 0.06 0.37 -0.51 4.01 4.05 2jopA49 TRP 56 H 0.25 0.30 0.14 -0.55 7.97 8.12 2jopA49 TRP 56 HA 0.18 0.15 0.54 -0.75 4.62 4.73 2jopA49 TRP 56 HB2 0.03 0.02 0.16 -0.04 3.23 3.40 2jopA49 TRP 56 HB3 0.05 -0.03 0.01 -0.04 3.23 3.22 2jopA49 TRP 56 HD1 0.00 0.04 -0.01 -0.04 7.22 7.22 2jopA49 TRP 56 HE1 -0.45 0.01 -0.06 -0.04 10.20 9.66 2jopA49 TRP 56 HE3 0.10 -0.07 -0.54 -0.04 7.59 7.04 2jopA49 TRP 56 HZ2 -0.24 0.01 -0.08 -0.04 7.44 7.08 2jopA49 TRP 56 HZ3 0.06 0.19 -0.12 -0.04 7.13 7.23 2jopA49 TRP 56 HH2 -0.04 -0.01 -0.25 -0.04 7.19 6.85 2jopA49 HIS 57 H 0.29 0.87 0.14 -0.55 8.41 9.16 2jopA49 HIS 57 HA 0.19 0.15 0.57 -0.75 4.63 4.79 2jopA49 HIS 57 HB2 0.20 0.11 0.17 -0.04 3.26 3.70 2jopA49 HIS 57 HB3 0.16 -0.07 -0.06 -0.04 3.20 3.18 2jopA49 HIS 57 HD2 0.07 0.08 0.07 -0.04 6.97 7.15 2jopA49 HIS 57 HE1 0.06 0.02 -0.10 -0.04 7.75 7.69 2jopA49 MET 58 H 0.21 0.30 0.23 -0.55 8.47 8.67 2jopA49 MET 58 HA 0.27 0.20 1.00 -0.75 4.52 5.23 2jopA49 MET 58 HB2 0.14 0.04 -0.01 -0.04 2.15 2.29 2jopA49 MET 58 HB3 0.15 -0.00 0.05 -0.04 2.03 2.19 2jopA49 MET 58 HG2 0.13 0.14 0.14 -0.04 2.63 3.00 2jopA49 MET 58 HG3 0.16 -0.19 0.21 -0.04 2.56 2.70 2jopA49 MET 58 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.98 2jopA49 VAL 59 H 0.28 0.63 0.44 -0.55 8.24 9.04 2jopA49 VAL 59 HA 0.13 0.32 0.74 -0.75 4.13 4.55 2jopA49 VAL 59 HB 0.14 -0.20 0.20 -0.04 2.12 2.22 2jopA49 VAL 59 HG13 0.37 0.06 -0.00 -0.04 0.97 1.36 2jopA49 VAL 59 HG23 0.31 -0.01 0.05 -0.04 0.95 1.26 2jopA49 CYS 60 H 0.00 0.17 0.27 -0.55 8.50 8.39 2jopA49 CYS 60 HA 0.10 0.28 0.86 -0.75 4.58 5.08 2jopA49 CYS 60 HB2 -0.39 0.05 0.15 -0.04 2.97 2.73 2jopA49 CYS 60 HB3 -0.17 0.06 0.02 -0.04 2.97 2.85 2jopA49 SER 61 H 0.18 0.04 -0.41 -0.55 8.46 7.73 2jopA49 SER 61 HA 0.22 0.02 0.31 -0.75 4.49 4.29 2jopA49 SER 61 HB2 0.13 0.23 -0.06 -0.04 3.95 4.21 2jopA49 SER 61 HB3 0.18 0.04 -0.15 -0.04 3.93 3.96 2jopA49 GLN 62 H 0.03 0.73 -0.03 -0.55 8.47 8.66 2jopA49 GLN 62 HA 0.08 0.25 0.11 -0.75 4.36 4.04 2jopA49 GLN 62 HB2 0.03 -0.08 -0.10 -0.04 2.15 1.95 2jopA49 GLN 62 HB3 0.04 0.05 0.00 -0.04 2.02 2.08 2jopA49 GLN 62 HG2 -0.01 -0.02 -0.13 -0.04 2.40 2.19 2jopA49 GLN 62 HG3 -0.05 0.14 0.02 -0.04 2.39 2.47 2jopA49 GLN 62 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 2jopA49 GLN 62 HE22 -0.05 0.01 -0.15 -0.04 7.69 7.45 2jopA49 SER 63 H 0.00 -0.09 -0.82 -0.55 8.46 7.01 2jopA49 SER 63 HA -0.36 0.05 0.13 -0.75 4.49 3.56 2jopA49 SER 63 HB2 -0.09 0.06 -0.05 -0.04 3.95 3.83 2jopA49 SER 63 HB3 -0.91 0.18 0.08 -0.04 3.93 3.24 2jopA49 TRP 64 H -0.58 0.25 0.10 -0.55 7.97 7.20 2jopA49 TRP 64 HA -0.13 -0.10 0.38 -0.75 4.62 4.01 2jopA49 TRP 64 HB2 -0.30 0.15 0.19 -0.04 3.23 3.23 2jopA49 TRP 64 HB3 -0.19 -0.03 -0.26 -0.04 3.23 2.70 2jopA49 TRP 64 HD1 -0.20 -0.03 -0.52 -0.04 7.22 6.43 2jopA49 TRP 64 HE1 -0.38 0.39 -0.10 -0.04 10.20 10.08 2jopA49 TRP 64 HE3 -0.44 0.12 -0.44 -0.04 7.59 6.79 2jopA49 TRP 64 HZ2 -0.95 0.03 -0.04 -0.04 7.44 6.44 2jopA49 TRP 64 HZ3 -0.35 -0.08 -0.05 -0.04 7.13 6.61 2jopA49 TRP 64 HH2 -0.53 0.03 -0.05 -0.04 7.19 6.60 2jopA49 GLY 65 H 0.18 0.35 0.11 -0.55 8.43 8.53 2jopA49 GLY 65 HA2 0.07 0.08 0.40 -0.51 4.01 4.06 2jopA49 GLY 65 HA3 0.09 -0.00 0.41 -0.51 4.01 4.00 2jopA49 ARG 66 H 0.08 0.60 -0.09 -0.55 8.46 8.50 2jopA49 ARG 66 HA 0.12 0.21 0.86 -0.75 4.34 4.77 2jopA49 ARG 66 HB2 0.13 0.25 0.21 -0.04 1.90 2.44 2jopA49 ARG 66 HB3 0.19 -0.06 0.16 -0.04 1.80 2.05 2jopA49 ARG 66 HG2 0.03 0.00 -0.07 -0.04 1.67 1.59 2jopA49 ARG 66 HG3 0.17 -0.02 0.00 -0.04 1.67 1.78 2jopA49 ARG 66 HD2 0.12 0.25 -0.52 -0.04 3.22 3.03 2jopA49 ARG 66 HD3 0.15 -0.09 -0.11 -0.04 3.22 3.12 2jopA49 SER 67 H 0.07 0.14 -0.32 -0.55 8.46 7.81 2jopA49 SER 67 HA 0.07 0.05 0.66 -0.75 4.49 4.51 2jopA49 SER 67 HB2 0.06 0.01 0.12 -0.04 3.95 4.10 2jopA49 SER 67 HB3 0.05 0.03 0.03 -0.04 3.93 4.00 2jopA49 SER 68 H 0.10 0.31 0.14 -0.55 8.46 8.46 2jopA49 SER 68 HA 0.15 0.14 0.54 -0.75 4.49 4.57 2jopA49 SER 68 HB2 0.13 0.10 -0.05 -0.04 3.95 4.09 2jopA49 SER 68 HB3 0.11 0.03 -0.02 -0.04 3.93 4.01 2jopA49 LYS 69 H 0.32 0.15 0.06 -0.55 8.42 8.39 2jopA49 LYS 69 HA 0.08 0.20 0.77 -0.75 4.32 4.62 2jopA49 LYS 69 HB2 0.70 -0.01 0.00 -0.04 1.87 2.51 2jopA49 LYS 69 HB3 0.21 0.04 0.15 -0.04 1.79 2.15 2jopA49 LYS 69 HG2 0.20 -0.01 -0.14 -0.04 1.46 1.47 2jopA49 LYS 69 HG3 0.25 0.00 -0.02 -0.04 1.46 1.65 2jopA49 LYS 69 HD2 0.11 -0.00 -0.00 -0.04 1.69 1.75 2jopA49 LYS 69 HD3 0.09 0.07 -0.15 -0.04 1.68 1.65 2jopA49 LYS 69 HE2 0.08 0.04 -0.13 -0.04 2.99 2.94 2jopA49 LYS 69 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.98 2jopA49 GLN 70 H 0.10 -0.06 -0.35 -0.55 8.47 7.62 2jopA49 GLN 70 HA -0.00 0.09 0.44 -0.75 4.36 4.13 2jopA49 GLN 70 HB2 -0.07 -0.02 -0.05 -0.04 2.15 1.98 2jopA49 GLN 70 HB3 -0.24 0.18 0.35 -0.04 2.02 2.26 2jopA49 GLN 70 HG2 -0.16 -0.03 -0.03 -0.04 2.40 2.14 2jopA49 GLN 70 HG3 -0.05 0.06 0.07 -0.04 2.39 2.42 2jopA49 GLN 70 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.82 2jopA49 GLN 70 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.57 2jopA49 TRP 71 H 0.18 0.06 0.13 -0.55 7.97 7.80 2jopA49 TRP 71 HA 0.02 0.24 0.65 -0.75 4.62 4.77 2jopA49 TRP 71 HB2 0.02 -0.05 -0.14 -0.04 3.23 3.02 2jopA49 TRP 71 HB3 0.01 -0.07 0.10 -0.04 3.23 3.23 2jopA49 TRP 71 HD1 0.02 -0.26 -0.29 -0.04 7.22 6.65 2jopA49 TRP 71 HE1 0.02 -0.02 -0.09 -0.04 10.20 10.07 2jopA49 TRP 71 HE3 0.01 -0.07 0.06 -0.04 7.59 7.56 2jopA49 TRP 71 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.39 2jopA49 TRP 71 HZ3 0.01 -0.02 0.02 -0.04 7.13 7.10 2jopA49 TRP 71 HH2 0.01 -0.02 0.01 -0.04 7.19 7.15 2jopA49 GLU 72 H 0.36 0.17 0.07 -0.55 8.60 8.66 2jopA49 GLU 72 HA 0.11 0.14 0.82 -0.75 4.29 4.60 2jopA49 GLU 72 HB2 0.11 0.02 0.14 -0.04 2.09 2.32 2jopA49 GLU 72 HB3 0.11 -0.01 0.23 -0.04 1.99 2.28 2jopA49 GLU 72 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 2jopA49 GLU 72 HG3 0.05 0.00 -0.05 -0.04 2.34 2.31 2jopA49 ASP 73 H 0.11 0.38 0.04 -0.55 8.40 8.38 2jopA49 ASP 73 HA 0.08 0.15 0.73 -0.75 4.63 4.84 2jopA49 ASP 73 HB2 0.15 0.04 -0.31 -0.04 2.71 2.55 2jopA49 ASP 73 HB3 0.19 -0.06 -0.10 -0.04 2.70 2.69 2jopA49 PRO 74 HA 0.07 0.05 0.51 -0.51 4.44 4.56 2jopA49 PRO 74 HB2 0.03 0.06 0.25 -0.04 2.28 2.57 2jopA49 PRO 74 HB3 0.03 0.27 0.23 -0.04 2.02 2.51 2jopA49 PRO 74 HG2 0.05 0.14 0.30 -0.04 2.03 2.47 2jopA49 PRO 74 HG3 0.07 -0.08 0.33 -0.04 2.03 2.31 2jopA49 PRO 74 HD2 0.09 0.18 0.40 -0.04 3.68 4.31 2jopA49 PRO 74 HD3 0.12 0.00 0.20 -0.04 3.65 3.93 2jopA49 SER 75 H 0.03 0.19 0.32 -0.55 8.46 8.46 2jopA49 SER 75 HA -0.07 0.12 0.42 -0.75 4.49 4.20 2jopA49 SER 75 HB2 -0.00 0.12 0.02 -0.04 3.95 4.04 2jopA49 SER 75 HB3 -0.05 -0.21 0.19 -0.04 3.93 3.82 2jopA49 GLN 76 H -0.09 0.22 0.10 -0.55 8.47 8.15 2jopA49 GLN 76 HA -0.14 0.07 0.43 -0.75 4.36 3.97 2jopA49 GLN 76 HB2 -0.12 0.23 0.27 -0.04 2.15 2.50 2jopA49 GLN 76 HB3 0.02 -0.03 0.02 -0.04 2.02 2.00 2jopA49 GLN 76 HG2 0.34 0.01 -0.05 -0.04 2.40 2.66 2jopA49 GLN 76 HG3 0.07 0.01 0.02 -0.04 2.39 2.44 2jopA49 GLN 76 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2jopA49 GLN 76 HE22 0.06 0.23 -0.03 -0.04 7.69 7.92 2jopA49 ALA 77 H -0.78 0.77 0.06 -0.55 8.40 7.89 2jopA49 ALA 77 HA -0.85 0.20 0.36 -0.75 4.34 3.30 2jopA49 ALA 77 HB3 -1.16 0.02 0.12 -0.04 1.41 0.35 2jopA49 SER 78 H -0.27 0.27 -1.13 -0.55 8.46 6.79 2jopA49 SER 78 HA -0.13 0.07 0.27 -0.75 4.49 3.96 2jopA49 SER 78 HB2 -0.11 0.04 0.02 -0.04 3.95 3.86 2jopA49 SER 78 HB3 -0.08 0.08 0.01 -0.04 3.93 3.90 2jopA49 LYS 79 H -0.14 0.19 -0.14 -0.55 8.42 7.77 2jopA49 LYS 79 HA -0.04 0.09 0.37 -0.75 4.32 3.98 2jopA49 LYS 79 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 2jopA49 LYS 79 HB3 -0.05 0.09 -0.01 -0.04 1.79 1.78 2jopA49 LYS 79 HG2 0.00 0.05 -0.09 -0.04 1.46 1.38 2jopA49 LYS 79 HG3 -0.00 0.05 -0.04 -0.04 1.46 1.42 2jopA49 LYS 79 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 2jopA49 LYS 79 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.59 2jopA49 LYS 79 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2jopA49 LYS 79 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 2jopA49 VAL 80 H -0.14 0.06 -0.45 -0.55 8.24 7.17 2jopA49 VAL 80 HA 0.02 0.15 0.41 -0.75 4.13 3.95 2jopA49 VAL 80 HB -0.11 0.12 0.19 -0.04 2.12 2.29 2jopA49 VAL 80 HG13 0.09 0.02 -0.21 -0.04 0.97 0.83 2jopA49 VAL 80 HG23 -0.02 -0.02 0.07 -0.04 0.95 0.94 2jopA49 CYS 81 H -0.07 0.38 -0.06 -0.55 8.50 8.21 2jopA49 CYS 81 HA -0.00 0.09 0.34 -0.75 4.58 4.26 2jopA49 CYS 81 HB2 -0.05 0.17 -0.36 -0.04 2.97 2.69 2jopA49 CYS 81 HB3 -0.02 0.03 -0.16 -0.04 2.97 2.77 2jopA49 GLN 82 H -0.04 0.34 -0.49 -0.55 8.47 7.73 2jopA49 GLN 82 HA -0.02 -0.04 0.54 -0.75 4.36 4.09 2jopA49 GLN 82 HB2 -0.03 0.16 0.11 -0.04 2.15 2.34 2jopA49 GLN 82 HB3 -0.02 0.08 0.13 -0.04 2.02 2.16 2jopA49 GLN 82 HG2 -0.01 0.01 -0.12 -0.04 2.40 2.24 2jopA49 GLN 82 HG3 -0.02 -0.05 0.06 -0.04 2.39 2.34 2jopA49 GLN 82 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2jopA49 GLN 82 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2jopA49 ARG 83 H -0.00 0.51 -0.20 -0.55 8.46 8.22 2jopA49 ARG 83 HA 0.01 0.02 0.58 -0.75 4.34 4.20 2jopA49 ARG 83 HB2 0.03 0.22 0.23 -0.04 1.90 2.34 2jopA49 ARG 83 HB3 0.03 -0.08 0.11 -0.04 1.80 1.82 2jopA49 ARG 83 HG2 0.01 -0.10 0.08 -0.04 1.67 1.62 2jopA49 ARG 83 HG3 0.01 0.35 0.17 -0.04 1.67 2.15 2jopA49 ARG 83 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 2jopA49 ARG 83 HD3 0.05 -0.02 0.05 -0.04 3.22 3.26 2jopA49 LEU 84 H 0.01 0.19 -0.49 -0.55 8.37 7.53 2jopA49 LEU 84 HA 0.02 0.11 0.58 -0.75 4.35 4.30 2jopA49 LEU 84 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 2jopA49 LEU 84 HB3 0.01 -0.09 0.11 -0.04 1.64 1.64 2jopA49 LEU 84 HG 0.04 0.26 0.04 -0.04 1.64 1.95 2jopA49 LEU 84 HD13 0.05 -0.01 0.08 -0.04 0.93 1.01 2jopA49 LEU 84 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 2jopA49 ASN 85 H 0.00 0.28 -0.82 -0.55 8.53 7.44 2jopA49 ASN 85 HA -0.00 0.03 0.31 -0.75 4.76 4.35 2jopA49 ASN 85 HB2 -0.00 -0.07 0.20 -0.04 2.88 2.96 2jopA49 ASN 85 HB3 -0.00 0.03 0.02 -0.04 2.79 2.79 2jopA49 ASN 85 HD21 -0.00 -0.06 0.14 -0.04 7.03 7.06 2jopA49 ASN 85 HD22 -0.00 -0.07 0.00 -0.04 7.74 7.63 2jopA49 CYS 86 H -0.01 0.68 -0.26 -0.55 8.50 8.37 2jopA49 CYS 86 HA -0.01 0.16 0.75 -0.75 4.58 4.72 2jopA49 CYS 86 HB2 -0.01 -0.06 -0.09 -0.04 2.97 2.77 2jopA49 CYS 86 HB3 -0.01 0.06 0.10 -0.04 2.97 3.08 2jopA49 GLY 87 H -0.01 0.07 -0.26 -0.55 8.43 7.68 2jopA49 GLY 87 HA2 -0.02 -0.01 0.20 -0.51 4.01 3.68 2jopA49 GLY 87 HA3 -0.02 0.06 0.50 -0.51 4.01 4.05 2jopA49 ASP 88 H -0.02 0.13 0.13 -0.55 8.40 8.09 2jopA49 ASP 88 HA -0.04 0.07 0.46 -0.75 4.63 4.37 2jopA49 ASP 88 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.76 2jopA49 ASP 88 HB3 -0.03 0.12 0.10 -0.04 2.70 2.85 2jopA49 PRO 89 HA -0.08 0.03 0.26 -0.51 4.44 4.14 2jopA49 PRO 89 HB2 -0.14 0.17 -0.28 -0.04 2.28 1.99 2jopA49 PRO 89 HB3 -0.19 -0.06 -0.73 -0.04 2.02 1.00 2jopA49 PRO 89 HG2 -0.07 0.28 -0.27 -0.04 2.03 1.93 2jopA49 PRO 89 HG3 -0.12 -0.21 -0.18 -0.04 2.03 1.47 2jopA49 PRO 89 HD2 -0.05 0.17 0.15 -0.04 3.68 3.91 2jopA49 PRO 89 HD3 -0.07 0.06 0.14 -0.04 3.65 3.73 2jopA49 LEU 90 H -0.05 0.13 0.03 -0.55 8.37 7.93 2jopA49 LEU 90 HA -0.03 0.22 -1.06 -0.75 4.35 2.73 2jopA49 LEU 90 HB2 0.03 0.07 -0.12 -0.04 1.64 1.57 2jopA49 LEU 90 HB3 -0.01 -0.01 -0.25 -0.04 1.64 1.32 2jopA49 LEU 90 HG -0.01 0.04 0.00 -0.04 1.64 1.63 2jopA49 LEU 90 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.77 2jopA49 LEU 90 HD23 0.10 0.02 -0.15 -0.04 0.89 0.83 2jopA49 SER 91 H -0.03 0.71 0.16 -0.55 8.46 8.77 2jopA49 SER 91 HA 0.01 0.05 0.68 -0.75 4.49 4.48 2jopA49 SER 91 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 2jopA49 SER 91 HB3 -0.01 0.19 0.19 -0.04 3.93 4.25 2jopA49 LEU 92 H 0.04 0.12 0.24 -0.55 8.37 8.22 2jopA49 LEU 92 HA 0.07 0.35 0.91 -0.75 4.35 4.93 2jopA49 LEU 92 HB2 0.09 -0.10 0.22 -0.04 1.64 1.81 2jopA49 LEU 92 HB3 0.10 -0.04 0.02 -0.04 1.64 1.69 2jopA49 LEU 92 HG 0.12 0.07 -0.10 -0.04 1.64 1.69 2jopA49 LEU 92 HD13 0.17 -0.03 -0.01 -0.04 0.93 1.01 2jopA49 LEU 92 HD23 0.16 0.08 0.01 -0.04 0.89 1.10 2jopA49 GLY 93 H 0.08 0.53 0.21 -0.55 8.43 8.70 2jopA49 GLY 93 HA2 0.05 0.07 0.29 -0.51 4.01 3.91 2jopA49 GLY 93 HA3 0.05 0.14 0.35 -0.51 4.01 4.03 2jopA49 PRO 94 HA 0.13 -0.13 0.25 -0.51 4.44 4.17 2jopA49 PRO 94 HB2 0.06 0.10 -0.04 -0.04 2.28 2.36 2jopA49 PRO 94 HB3 0.05 -0.08 0.04 -0.04 2.02 1.99 2jopA49 PRO 94 HG2 0.04 0.09 0.11 -0.04 2.03 2.22 2jopA49 PRO 94 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2jopA49 PRO 94 HD2 0.03 0.16 0.18 -0.04 3.68 4.01 2jopA49 PRO 94 HD3 0.04 0.13 0.15 -0.04 3.65 3.93 2jopA49 PHE 95 H 0.27 0.53 0.25 -0.55 8.34 8.83 2jopA49 PHE 95 HA 0.05 0.18 0.66 -0.75 4.62 4.75 2jopA49 PHE 95 HB2 0.08 0.01 0.06 -0.04 3.15 3.26 2jopA49 PHE 95 HB3 0.11 -0.07 0.28 -0.04 3.06 3.34 2jopA49 PHE 95 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 2jopA49 PHE 95 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 2jopA49 PHE 95 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 2jopA49 LEU 96 H 0.21 0.24 0.21 -0.55 8.37 8.49 2jopA49 LEU 96 HA -0.04 0.13 0.57 -0.75 4.35 4.26 2jopA49 LEU 96 HB2 -0.17 0.00 0.05 -0.04 1.64 1.49 2jopA49 LEU 96 HB3 -0.41 0.14 -0.12 -0.04 1.64 1.21 2jopA49 LEU 96 HG -0.72 -0.10 -0.06 -0.04 1.64 0.72 2jopA49 LEU 96 HD13 -0.08 -0.01 -0.33 -0.04 0.93 0.47 2jopA49 LEU 96 HD23 -0.57 0.02 -0.09 -0.04 0.89 0.21 2jopA49 LYS 97 H 0.02 0.20 0.12 -0.55 8.42 8.20 2jopA49 LYS 97 HA 0.30 0.08 0.73 -0.75 4.32 4.68 2jopA49 LYS 97 HB2 0.14 0.01 0.02 -0.04 1.87 2.00 2jopA49 LYS 97 HB3 0.07 0.03 0.17 -0.04 1.79 2.02 2jopA49 LYS 97 HG2 0.19 -0.16 -0.08 -0.04 1.46 1.37 2jopA49 LYS 97 HG3 0.26 0.17 0.09 -0.04 1.46 1.94 2jopA49 LYS 97 HD2 0.07 0.03 -0.02 -0.04 1.69 1.73 2jopA49 LYS 97 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 2jopA49 LYS 97 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 2jopA49 LYS 97 HE3 0.05 0.03 -0.09 -0.04 2.99 2.93 2jopA49 THR 98 H -0.25 0.19 0.24 -0.55 8.28 7.92 2jopA49 THR 98 HA -0.03 0.21 0.53 -0.75 4.39 4.35 2jopA49 THR 98 HB -0.08 0.05 -0.05 -0.04 4.32 4.20 2jopA49 THR 98 HG23 -0.23 -0.01 -0.05 -0.04 1.22 0.89 2jopA49 TYR 99 H 0.14 0.02 0.11 -0.55 8.29 8.01 2jopA49 TYR 99 HA 0.05 0.09 0.43 -0.75 4.56 4.37 2jopA49 TYR 99 HB2 0.03 0.08 0.05 -0.04 3.06 3.17 2jopA49 TYR 99 HB3 0.03 -0.04 0.03 -0.04 2.98 2.96 2jopA49 TYR 99 HD2 0.05 -0.01 0.05 -0.04 7.15 7.21 2jopA49 TYR 99 HE2 0.10 0.23 0.09 -0.04 6.85 7.22 2jopA49 THR 100 H 0.18 0.14 0.24 -0.55 8.28 8.30 2jopA49 THR 100 HA 0.08 0.29 0.77 -0.75 4.39 4.77 2jopA49 THR 100 HB 0.05 -0.09 0.06 -0.04 4.32 4.31 2jopA49 THR 100 HG23 0.04 0.08 -0.07 -0.04 1.22 1.22 2jopA49 PRO 101 HA 0.12 0.13 0.48 -0.51 4.44 4.66 2jopA49 PRO 101 HB2 0.08 0.00 0.17 -0.04 2.28 2.50 2jopA49 PRO 101 HB3 0.11 0.26 0.17 -0.04 2.02 2.51 2jopA49 PRO 101 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 2jopA49 PRO 101 HG3 0.04 0.03 -0.00 -0.04 2.03 2.06 2jopA49 PRO 101 HD2 0.05 0.13 0.13 -0.04 3.68 3.94 2jopA49 PRO 101 HD3 0.06 0.17 0.17 -0.04 3.65 4.01 2jopA49 GLN 102 H 0.08 0.24 -0.75 -0.55 8.47 7.49 2jopA49 GLN 102 HA 0.02 0.16 0.77 -0.75 4.36 4.55 2jopA49 GLN 102 HB2 0.01 0.08 -0.32 -0.04 2.15 1.88 2jopA49 GLN 102 HB3 0.03 -0.07 -0.10 -0.04 2.02 1.84 2jopA49 GLN 102 HG2 0.02 0.01 -0.14 -0.04 2.40 2.24 2jopA49 GLN 102 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2jopA49 GLN 102 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.92 2jopA49 GLN 102 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2jopA49 SER 103 H 0.07 -0.08 0.13 -0.55 8.46 8.04 2jopA49 SER 103 HA 0.07 0.23 0.96 -0.75 4.49 5.00 2jopA49 SER 103 HB2 0.06 -0.04 0.16 -0.04 3.95 4.09 2jopA49 SER 103 HB3 0.05 0.03 0.09 -0.04 3.93 4.06 2jopA49 SER 104 H 0.11 0.17 0.41 -0.55 8.46 8.60 2jopA49 SER 104 HA 0.16 0.27 0.93 -0.75 4.49 5.10 2jopA49 SER 104 HB2 0.30 0.12 0.04 -0.04 3.95 4.36 2jopA49 SER 104 HB3 0.19 0.00 0.15 -0.04 3.93 4.23 2jopA49 ILE 105 H 0.14 0.73 0.35 -0.55 8.25 8.92 2jopA49 ILE 105 HA 0.03 0.01 1.00 -0.75 4.18 4.45 2jopA49 ILE 105 HB -0.10 -0.01 -0.13 -0.04 1.89 1.61 2jopA49 ILE 105 HG12 0.17 0.01 -0.16 -0.04 1.49 1.47 2jopA49 ILE 105 HG13 0.27 0.10 -0.05 -0.04 1.21 1.48 2jopA49 ILE 105 HG23 0.11 0.01 -0.47 -0.04 0.93 0.55 2jopA49 ILE 105 HD13 0.07 -0.04 -0.29 -0.04 0.88 0.58 2jopA49 ILE 106 H -0.16 0.72 0.07 -0.55 8.25 8.34 2jopA49 ILE 106 HA -0.34 -0.01 0.91 -0.75 4.18 3.99 2jopA49 ILE 106 HB -0.28 0.09 0.12 -0.04 1.89 1.77 2jopA49 ILE 106 HG12 -0.22 0.03 0.01 -0.04 1.49 1.27 2jopA49 ILE 106 HG13 -0.15 -0.04 -0.20 -0.04 1.21 0.77 2jopA49 ILE 106 HG23 -0.79 -0.00 -0.15 -0.04 0.93 -0.05 2jopA49 ILE 106 HD13 -0.14 0.00 0.09 -0.04 0.88 0.79 2jopA49 CYS 107 H -0.78 0.11 0.03 -0.55 8.50 7.31 2jopA49 CYS 107 HA -0.58 0.06 0.92 -0.75 4.58 4.23 2jopA49 CYS 107 HB2 -2.78 -0.04 0.14 -0.04 2.97 0.24 2jopA49 CYS 107 HB3 -0.83 0.46 0.31 -0.04 2.97 2.87 2jopA49 TYR 108 H -0.28 0.18 0.10 -0.55 8.29 7.75 2jopA49 TYR 108 HA -0.41 -0.05 0.69 -0.75 4.56 4.04 2jopA49 TYR 108 HB2 -0.21 0.02 0.03 -0.04 3.06 2.86 2jopA49 TYR 108 HB3 -0.16 0.05 0.10 -0.04 2.98 2.92 2jopA49 TYR 108 HD2 -0.17 0.05 0.01 -0.04 7.15 6.99 2jopA49 TYR 108 HE2 -0.13 0.03 -0.05 -0.04 6.85 6.66 2jopA49 GLY 109 H 0.02 0.30 0.28 -0.55 8.43 8.48 2jopA49 GLY 109 HA2 0.04 0.01 0.27 -0.51 4.01 3.83 2jopA49 GLY 109 HA3 0.07 0.25 0.88 -0.51 4.01 4.70 2jopA49 GLN 110 H 0.14 0.14 0.15 -0.55 8.47 8.35 2jopA49 GLN 110 HA 0.10 0.12 0.55 -0.75 4.36 4.37 2jopA49 GLN 110 HB2 0.08 -0.04 0.10 -0.04 2.15 2.25 2jopA49 GLN 110 HB3 0.06 0.09 -0.01 -0.04 2.02 2.12 2jopA49 GLN 110 HG2 0.05 0.05 0.02 -0.04 2.40 2.48 2jopA49 GLN 110 HG3 0.06 -0.05 0.05 -0.04 2.39 2.40 2jopA49 GLN 110 HE21 0.04 0.02 0.00 -0.04 6.97 6.98 2jopA49 GLN 110 HE22 0.03 0.01 -0.01 -0.04 7.69 7.69 2jopA49 LEU 111 H 0.07 0.19 0.12 -0.55 8.37 8.19 2jopA49 LEU 111 HA -0.23 0.01 0.40 -0.75 4.35 3.78 2jopA49 LEU 111 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 2jopA49 LEU 111 HB3 0.05 0.01 0.17 -0.04 1.64 1.82 2jopA49 LEU 111 HG 0.14 -0.02 -0.23 -0.04 1.64 1.48 2jopA49 LEU 111 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 2jopA49 LEU 111 HD23 0.18 0.02 -0.03 -0.04 0.89 1.02 2jopA49 GLY 112 H -0.63 0.18 0.15 -0.55 8.43 7.58 2jopA49 GLY 112 HA2 -0.08 -0.15 0.37 -0.51 4.01 3.64 2jopA49 GLY 112 HA3 0.15 0.25 0.88 -0.51 4.01 4.78 2jopA49 SER 113 H -0.05 0.65 -0.10 -0.55 8.46 8.42 2jopA49 SER 113 HA 0.05 0.19 0.82 -0.75 4.49 4.80 2jopA49 SER 113 HB2 0.10 -0.04 0.12 -0.04 3.95 4.09 2jopA49 SER 113 HB3 0.07 0.01 0.02 -0.04 3.93 4.00 2jopA49 PHE 114 H 0.23 0.88 0.29 -0.55 8.34 9.19 2jopA49 PHE 114 HA 0.50 0.15 0.56 -0.75 4.62 5.07 2jopA49 PHE 114 HB2 -0.15 0.09 -0.07 -0.04 3.15 2.97 2jopA49 PHE 114 HB3 0.13 -0.01 0.11 -0.04 3.06 3.25 2jopA49 PHE 114 HD2 -0.25 0.05 -0.27 -0.04 7.28 6.78 2jopA49 PHE 114 HE2 -0.89 -0.05 -0.08 -0.04 7.38 6.32 2jopA49 PHE 114 HZ -1.37 0.02 -0.06 -0.04 7.32 5.87 2jopA49 SER 115 H 0.20 0.26 -0.86 -0.55 8.46 7.51 2jopA49 SER 115 HA 0.09 0.12 0.39 -0.75 4.49 4.33 2jopA49 SER 115 HB2 0.06 -0.06 -0.00 -0.04 3.95 3.91 2jopA49 SER 115 HB3 0.07 0.02 -0.02 -0.04 3.93 3.96 2jopA49 ASN 116 H 0.10 0.21 -0.26 -0.55 8.53 8.03 2jopA49 ASN 116 HA -0.03 0.14 0.63 -0.75 4.76 4.75 2jopA49 ASN 116 HB2 -0.04 0.01 0.11 -0.04 2.88 2.92 2jopA49 ASN 116 HB3 -0.00 -0.02 -0.31 -0.04 2.79 2.42 2jopA49 ASN 116 HD21 0.03 -0.14 -0.01 -0.04 7.03 6.86 2jopA49 ASN 116 HD22 -0.06 0.35 0.13 -0.04 7.74 8.12 2jopA49 CYS 117 H -0.10 0.31 0.20 -0.55 8.50 8.36 2jopA49 CYS 117 HA -0.33 -0.03 0.46 -0.75 4.58 3.93 2jopA49 CYS 117 HB2 -0.27 0.18 -0.23 -0.04 2.97 2.60 2jopA49 CYS 117 HB3 -0.28 0.02 -0.18 -0.04 2.97 2.49 2jopA49 SER 118 H -0.21 0.25 0.03 -0.55 8.46 7.98 2jopA49 SER 118 HA -0.03 0.13 0.59 -0.75 4.49 4.42 2jopA49 SER 118 HB2 -0.06 0.03 0.11 -0.04 3.95 3.99 2jopA49 SER 118 HB3 -0.04 0.08 -0.02 -0.04 3.93 3.91 2jopA49 HIS 119 H 0.11 0.14 0.11 -0.55 8.41 8.23 2jopA49 HIS 119 HA 0.01 0.08 0.35 -0.75 4.63 4.31 2jopA49 HIS 119 HB2 0.02 0.11 -0.06 -0.04 3.26 3.29 2jopA49 HIS 119 HB3 0.02 -0.02 0.07 -0.04 3.20 3.23 2jopA49 HIS 119 HD2 0.01 0.22 -0.20 -0.04 6.97 6.96 2jopA49 HIS 119 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 2jopA49 SER 120 H 0.09 0.53 0.28 -0.55 8.46 8.82 2jopA49 SER 120 HA -0.10 -0.10 0.35 -0.75 4.49 3.89 2jopA49 SER 120 HB2 0.03 0.07 -0.31 -0.04 3.95 3.70 2jopA49 SER 120 HB3 0.06 0.01 0.01 -0.04 3.93 3.97 2jopA49 ARG 121 H -0.13 0.12 0.24 -0.55 8.46 8.13 2jopA49 ARG 121 HA -0.08 0.20 0.65 -0.75 4.34 4.35 2jopA49 ARG 121 HB2 -0.16 0.07 0.08 -0.04 1.90 1.85 2jopA49 ARG 121 HB3 -0.05 -0.08 -0.05 -0.04 1.80 1.58 2jopA49 ARG 121 HG2 -0.03 0.05 0.11 -0.04 1.67 1.75 2jopA49 ARG 121 HG3 -0.06 0.01 0.04 -0.04 1.67 1.63 2jopA49 ARG 121 HD2 -0.01 -0.03 -0.13 -0.04 3.22 3.01 2jopA49 ARG 121 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 2jopA49 ASN 122 H -0.07 -0.09 -0.38 -0.55 8.53 7.45 2jopA49 ASN 122 HA -0.09 0.05 0.23 -0.75 4.76 4.20 2jopA49 ASN 122 HB2 -0.05 -0.01 -0.11 -0.04 2.88 2.67 2jopA49 ASN 122 HB3 -0.05 0.20 0.35 -0.04 2.79 3.25 2jopA49 ASN 122 HD21 -0.09 -0.04 -0.01 -0.04 7.03 6.84 2jopA49 ASN 122 HD22 -0.20 -0.01 0.02 -0.04 7.74 7.51 2jopA49 ASP 123 H -0.07 0.09 -0.04 -0.55 8.40 7.82 2jopA49 ASP 123 HA 0.00 0.24 0.83 -0.75 4.63 4.95 2jopA49 ASP 123 HB2 0.02 0.10 -0.21 -0.04 2.71 2.58 2jopA49 ASP 123 HB3 0.04 -0.08 0.06 -0.04 2.70 2.67 2jopA49 MET 124 H 0.04 0.27 -0.04 -0.55 8.47 8.19 2jopA49 MET 124 HA 0.06 0.07 0.32 -0.75 4.52 4.22 2jopA49 MET 124 HB2 0.03 -0.00 -0.20 -0.04 2.15 1.94 2jopA49 MET 124 HB3 0.00 0.14 0.15 -0.04 2.03 2.28 2jopA49 MET 124 HG2 0.03 0.02 -0.05 -0.04 2.63 2.58 2jopA49 MET 124 HG3 0.03 -0.03 -0.10 -0.04 2.56 2.42 2jopA49 MET 124 HE3 0.02 -0.01 0.07 -0.04 2.10 2.14 2jopA49 CYS 125 H -0.04 0.66 -0.50 -0.55 8.50 8.07 2jopA49 CYS 125 HA -0.01 0.04 0.70 -0.75 4.58 4.56 2jopA49 CYS 125 HB2 -0.27 0.03 0.07 -0.04 2.97 2.76 2jopA49 CYS 125 HB3 -0.09 0.09 0.16 -0.04 2.97 3.09 2jopA49 HIS 126 H 0.15 0.33 0.11 -0.55 8.41 8.47 2jopA49 HIS 126 HA -0.05 0.15 0.60 -0.75 4.63 4.58 2jopA49 HIS 126 HB2 0.00 -0.05 0.13 -0.04 3.26 3.30 2jopA49 HIS 126 HB3 0.01 0.05 -0.09 -0.04 3.20 3.13 2jopA49 HIS 126 HD2 -0.02 -0.03 -0.24 -0.04 6.97 6.64 2jopA49 HIS 126 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2jopA49 SER 127 H 0.12 0.07 0.02 -0.55 8.46 8.12 2jopA49 SER 127 HA 0.20 0.19 0.31 -0.75 4.49 4.43 2jopA49 SER 127 HB2 0.25 -0.01 -0.37 -0.04 3.95 3.78 2jopA49 SER 127 HB3 0.19 0.10 -0.35 -0.04 3.93 3.83 2jopA49 LEU 128 H 0.03 -0.02 0.03 -0.55 8.37 7.86 2jopA49 LEU 128 HA 0.12 -0.02 0.33 -0.75 4.35 4.02 2jopA49 LEU 128 HB2 0.03 0.04 0.22 -0.04 1.64 1.89 2jopA49 LEU 128 HB3 0.08 0.09 0.02 -0.04 1.64 1.79 2jopA49 LEU 128 HG 0.04 -0.22 0.20 -0.04 1.64 1.62 2jopA49 LEU 128 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2jopA49 LEU 128 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 2jopA49 GLY 129 H 0.17 0.62 0.29 -0.55 8.43 8.96 2jopA49 GLY 129 HA2 0.24 0.13 0.87 -0.51 4.01 4.74 2jopA49 GLY 129 HA3 0.23 -0.01 0.37 -0.51 4.01 4.09 2jopA49 LEU 130 H -0.04 0.31 0.23 -0.55 8.37 8.32 2jopA49 LEU 130 HA 0.01 0.58 0.85 -0.75 4.35 5.04 2jopA49 LEU 130 HB2 0.10 -0.06 0.01 -0.04 1.64 1.65 2jopA49 LEU 130 HB3 0.06 -0.07 -0.09 -0.04 1.64 1.50 2jopA49 LEU 130 HG 0.15 0.07 -0.41 -0.04 1.64 1.42 2jopA49 LEU 130 HD13 0.29 -0.03 -0.05 -0.04 0.93 1.10 2jopA49 LEU 130 HD23 0.12 0.04 -0.22 -0.04 0.89 0.79 2jopA49 THR 131 H -0.05 0.27 0.01 -0.55 8.28 7.96 2jopA49 THR 131 HA -0.14 0.02 0.61 -0.75 4.39 4.13 2jopA49 THR 131 HB -0.15 -0.03 -0.01 -0.04 4.32 4.09 2jopA49 THR 131 HG23 -0.09 0.03 -0.06 -0.04 1.22 1.05 2jopA49 CYS 132 H -0.04 0.10 -0.19 -0.55 8.50 7.83 2jopA49 CYS 132 HA -0.03 -0.27 0.13 -0.75 4.58 3.65 2jopA49 CYS 132 HB2 -0.02 -0.03 0.27 -0.04 2.97 3.15 2jopA49 CYS 132 HB3 -0.02 0.15 -0.06 -0.04 2.97 3.00 2jopA49 LEU 133 H -0.03 0.05 -1.15 -0.55 8.37 6.69 2jopA49 LEU 133 HA -0.02 -0.01 0.16 -0.75 4.35 3.72 2jopA49 LEU 133 HB2 -0.02 0.21 -0.17 -0.04 1.64 1.61 2jopA49 LEU 133 HB3 -0.02 0.06 0.38 -0.04 1.64 2.02 2jopA49 LEU 133 HG -0.02 -0.14 0.07 -0.04 1.64 1.51 2jopA49 LEU 133 HD13 -0.01 -0.04 0.10 -0.04 0.93 0.94 2jopA49 LEU 133 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 2jopA49 GLU 134 H -0.02 0.62 0.19 -0.55 8.60 8.85 2jopA49 GLU 134 HA -0.01 0.17 0.66 -0.75 4.29 4.36 2jopA49 GLU 134 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 2jopA49 GLU 134 HB3 -0.01 0.01 -0.17 -0.04 1.99 1.77 2jopA49 GLU 134 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 2jopA49 GLU 134 HG3 -0.01 0.03 0.06 -0.04 2.34 2.37