============================================================================= 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 -97.003 -8.460 -33.763 -99.200 -91.000 TRP6 4 1.020 -95.129 -8.570 -35.198 -99.200 -91.000 TYR 5 0.840 -102.497 -9.476 -33.064 -99.200 -91.000 PHE 9 1.000 -97.283 -5.017 -27.201 -99.200 -91.000 TYR 27 0.840 -94.013 -1.049 -21.109 -99.200 -91.000 TRP 32 1.040 -90.109 0.249 -23.349 -99.200 -91.000 TRP6 32 1.020 -91.355 0.532 -25.330 -99.200 -91.000 HIS 33 0.900 -89.152 -8.433 -22.417 -99.200 -91.000 TRP 40 1.040 -93.509 -14.384 -29.694 -99.200 -91.000 TRP6 40 1.020 -92.412 -12.296 -29.756 -99.200 -91.000 TRP 47 1.040 -89.918 -14.725 -40.286 -99.200 -91.000 TRP6 47 1.020 -91.547 -14.819 -38.588 -99.200 -91.000 PHE 71 1.000 -80.861 -2.443 -38.600 -99.200 -91.000 TYR 75 0.840 -80.129 -9.385 -31.334 -99.200 -91.000 TYR 84 0.840 -87.138 -19.641 -28.301 -99.200 -91.000 PHE 90 1.000 -95.159 -9.412 -29.136 -99.200 -91.000 HIS 95 0.900 -82.298 -12.297 -21.273 -99.200 -91.000 HIS 102 0.900 -75.228 -12.062 -37.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA41 ARG 25 H -0.03 0.00 -0.01 -0.55 8.46 7.86 2jopA41 ARG 25 HA -0.02 -0.01 0.19 -0.75 4.34 3.75 2jopA41 ARG 25 HB2 0.00 -0.16 0.06 -0.04 1.90 1.76 2jopA41 ARG 25 HB3 0.00 0.03 -0.03 -0.04 1.80 1.76 2jopA41 ARG 25 HG2 0.00 0.02 0.03 -0.04 1.67 1.67 2jopA41 ARG 25 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2jopA41 ARG 25 HD2 0.01 0.00 0.01 -0.04 3.22 3.21 2jopA41 ARG 25 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2jopA41 LEU 26 H -0.04 0.09 -0.01 -0.55 8.37 7.87 2jopA41 LEU 26 HA -0.12 0.20 0.88 -0.75 4.35 4.56 2jopA41 LEU 26 HB2 0.08 0.03 -0.00 -0.04 1.64 1.71 2jopA41 LEU 26 HB3 0.16 0.05 0.03 -0.04 1.64 1.84 2jopA41 LEU 26 HG 0.03 -0.10 -0.28 -0.04 1.64 1.24 2jopA41 LEU 26 HD13 0.06 0.04 0.05 -0.04 0.93 1.04 2jopA41 LEU 26 HD23 0.05 0.09 -0.03 -0.04 0.89 0.96 2jopA41 SER 27 H -0.57 0.27 0.14 -0.55 8.46 7.75 2jopA41 SER 27 HA -0.87 0.23 0.94 -0.75 4.49 4.03 2jopA41 SER 27 HB2 -0.87 -0.09 0.18 -0.04 3.95 3.13 2jopA41 SER 27 HB3 -0.51 0.12 -0.07 -0.04 3.93 3.43 2jopA41 TRP 28 H -0.84 0.15 0.13 -0.55 7.97 6.86 2jopA41 TRP 28 HA -1.06 0.19 0.30 -0.75 4.62 3.29 2jopA41 TRP 28 HB2 -0.15 0.06 0.04 -0.04 3.23 3.14 2jopA41 TRP 28 HB3 -0.62 -0.01 0.03 -0.04 3.23 2.59 2jopA41 TRP 28 HD1 -0.12 -0.22 0.06 -0.04 7.22 6.89 2jopA41 TRP 28 HE1 0.15 0.02 -0.10 -0.04 10.20 10.23 2jopA41 TRP 28 HE3 0.10 0.01 -0.05 -0.04 7.59 7.61 2jopA41 TRP 28 HZ2 0.09 0.00 -0.06 -0.04 7.44 7.43 2jopA41 TRP 28 HZ3 0.02 0.01 -0.04 -0.04 7.13 7.09 2jopA41 TRP 28 HH2 0.00 0.05 -0.03 -0.04 7.19 7.17 2jopA41 TYR 29 H -0.35 -0.06 -0.46 -0.55 8.29 6.87 2jopA41 TYR 29 HA -0.18 0.21 0.71 -0.75 4.56 4.54 2jopA41 TYR 29 HB2 -0.11 0.00 0.16 -0.04 3.06 3.06 2jopA41 TYR 29 HB3 -0.25 0.12 0.06 -0.04 2.98 2.87 2jopA41 TYR 29 HD2 0.15 -0.01 -0.10 -0.04 7.15 7.15 2jopA41 TYR 29 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 2jopA41 ASP 30 H -0.42 0.26 -0.32 -0.55 8.40 7.37 2jopA41 ASP 30 HA -0.06 0.12 0.63 -0.75 4.63 4.56 2jopA41 ASP 30 HB2 -0.17 0.18 0.20 -0.04 2.71 2.88 2jopA41 ASP 30 HB3 -0.03 -0.07 0.02 -0.04 2.70 2.59 2jopA41 PRO 31 HA 0.02 0.12 0.25 -0.51 4.44 4.32 2jopA41 PRO 31 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 2jopA41 PRO 31 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 2jopA41 PRO 31 HG2 0.01 0.02 0.11 -0.04 2.03 2.14 2jopA41 PRO 31 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 2jopA41 PRO 31 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 2jopA41 PRO 31 HD3 0.02 0.19 0.33 -0.04 3.65 4.14 2jopA41 ASP 32 H 0.03 0.05 -0.19 -0.55 8.40 7.75 2jopA41 ASP 32 HA 0.02 0.16 0.42 -0.75 4.63 4.48 2jopA41 ASP 32 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 2jopA41 ASP 32 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 2jopA41 PHE 33 H 0.13 0.24 -0.64 -0.55 8.34 7.51 2jopA41 PHE 33 HA -0.06 -0.00 0.50 -0.75 4.62 4.30 2jopA41 PHE 33 HB2 -0.15 -0.17 0.09 -0.04 3.15 2.88 2jopA41 PHE 33 HB3 -0.12 0.21 0.11 -0.04 3.06 3.21 2jopA41 PHE 33 HD2 -0.14 -0.01 -0.16 -0.04 7.28 6.93 2jopA41 PHE 33 HE2 -0.17 -0.09 -0.15 -0.04 7.38 6.93 2jopA41 PHE 33 HZ -0.12 -0.08 -0.35 -0.04 7.32 6.73 2jopA41 GLN 34 H -0.38 0.14 0.23 -0.55 8.47 7.91 2jopA41 GLN 34 HA 0.02 0.15 0.56 -0.75 4.36 4.33 2jopA41 GLN 34 HB2 -0.05 0.07 0.12 -0.04 2.15 2.25 2jopA41 GLN 34 HB3 -0.24 -0.08 0.20 -0.04 2.02 1.86 2jopA41 GLN 34 HG2 0.53 -0.02 -0.17 -0.04 2.40 2.69 2jopA41 GLN 34 HG3 0.14 0.06 0.01 -0.04 2.39 2.55 2jopA41 GLN 34 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.98 2jopA41 GLN 34 HE22 0.12 0.04 -0.03 -0.04 7.69 7.77 2jopA41 ALA 35 H 0.14 0.35 0.28 -0.55 8.40 8.63 2jopA41 ALA 35 HA 0.35 0.15 0.91 -0.75 4.34 4.99 2jopA41 ALA 35 HB3 0.37 -0.01 -0.07 -0.04 1.41 1.66 2jopA41 ARG 36 H 0.32 0.62 0.32 -0.55 8.46 9.17 2jopA41 ARG 36 HA 0.12 0.01 0.29 -0.75 4.34 4.00 2jopA41 ARG 36 HB2 0.04 0.00 0.27 -0.04 1.90 2.18 2jopA41 ARG 36 HB3 0.10 0.20 0.04 -0.04 1.80 2.10 2jopA41 ARG 36 HG2 0.00 0.16 -0.38 -0.04 1.67 1.41 2jopA41 ARG 36 HG3 -0.03 -0.01 -0.04 -0.04 1.67 1.54 2jopA41 ARG 36 HD2 0.27 -0.01 -0.19 -0.04 3.22 3.25 2jopA41 ARG 36 HD3 -0.28 -0.04 -0.18 -0.04 3.22 2.68 2jopA41 LEU 37 H 0.03 0.28 0.18 -0.55 8.37 8.31 2jopA41 LEU 37 HA 0.05 0.13 0.81 -0.75 4.35 4.58 2jopA41 LEU 37 HB2 -0.03 0.14 -0.12 -0.04 1.64 1.59 2jopA41 LEU 37 HB3 -0.06 -0.08 -0.20 -0.04 1.64 1.26 2jopA41 LEU 37 HG 0.02 -0.07 -0.09 -0.04 1.64 1.46 2jopA41 LEU 37 HD13 -0.05 -0.07 -0.32 -0.04 0.93 0.44 2jopA41 LEU 37 HD23 -0.00 0.08 -0.26 -0.04 0.89 0.66 2jopA41 THR 38 H 0.01 0.63 0.22 -0.55 8.28 8.59 2jopA41 THR 38 HA -0.05 0.07 0.37 -0.75 4.39 4.03 2jopA41 THR 38 HB 0.01 0.03 -0.04 -0.04 4.32 4.28 2jopA41 THR 38 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 2jopA41 ARG 39 H -0.06 0.14 0.06 -0.55 8.46 8.06 2jopA41 ARG 39 HA -0.02 0.09 0.43 -0.75 4.34 4.09 2jopA41 ARG 39 HB2 -0.03 0.04 0.10 -0.04 1.90 1.98 2jopA41 ARG 39 HB3 -0.06 0.03 0.07 -0.04 1.80 1.79 2jopA41 ARG 39 HG2 -0.09 -0.02 0.10 -0.04 1.67 1.62 2jopA41 ARG 39 HG3 -0.04 0.00 0.09 -0.04 1.67 1.68 2jopA41 ARG 39 HD2 -0.07 0.01 0.03 -0.04 3.22 3.15 2jopA41 ARG 39 HD3 -0.07 -0.01 0.03 -0.04 3.22 3.13 2jopA41 SER 40 H 0.02 0.67 0.09 -0.55 8.46 8.69 2jopA41 SER 40 HA 0.05 0.20 0.86 -0.75 4.49 4.85 2jopA41 SER 40 HB2 0.19 0.05 0.04 -0.04 3.95 4.19 2jopA41 SER 40 HB3 0.10 -0.08 -0.01 -0.04 3.93 3.90 2jopA41 ASN 41 H 0.07 0.07 0.32 -0.55 8.53 8.45 2jopA41 ASN 41 HA 0.06 0.19 0.83 -0.75 4.76 5.09 2jopA41 ASN 41 HB2 0.22 0.07 0.01 -0.04 2.88 3.13 2jopA41 ASN 41 HB3 0.11 -0.02 0.01 -0.04 2.79 2.85 2jopA41 ASN 41 HD21 0.05 -0.02 0.03 -0.04 7.03 7.06 2jopA41 ASN 41 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 2jopA41 SER 42 H 0.03 0.25 0.40 -0.55 8.46 8.59 2jopA41 SER 42 HA 0.01 0.11 0.65 -0.75 4.49 4.50 2jopA41 SER 42 HB2 0.03 0.23 -0.21 -0.04 3.95 3.96 2jopA41 SER 42 HB3 0.02 0.02 -0.05 -0.04 3.93 3.87 2jopA41 LYS 43 H -0.01 0.22 0.16 -0.55 8.42 8.24 2jopA41 LYS 43 HA -0.02 0.20 0.61 -0.75 4.32 4.36 2jopA41 LYS 43 HB2 -0.01 0.07 0.08 -0.04 1.87 1.97 2jopA41 LYS 43 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 2jopA41 LYS 43 HG2 -0.01 -0.06 0.15 -0.04 1.46 1.51 2jopA41 LYS 43 HG3 -0.01 0.00 0.02 -0.04 1.46 1.44 2jopA41 LYS 43 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 2jopA41 LYS 43 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2jopA41 LYS 43 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 2jopA41 LYS 43 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.92 2jopA41 CYS 44 H -0.00 0.04 -0.19 -0.55 8.50 7.79 2jopA41 CYS 44 HA -0.01 0.15 0.87 -0.75 4.58 4.84 2jopA41 CYS 44 HB2 0.00 0.04 0.07 -0.04 2.97 3.04 2jopA41 CYS 44 HB3 -0.00 0.12 0.21 -0.04 2.97 3.25 2jopA41 GLN 45 H -0.02 0.22 -0.49 -0.55 8.47 7.64 2jopA41 GLN 45 HA -0.09 0.11 0.50 -0.75 4.36 4.12 2jopA41 GLN 45 HB2 0.02 0.21 -0.03 -0.04 2.15 2.30 2jopA41 GLN 45 HB3 0.04 -0.11 -0.05 -0.04 2.02 1.86 2jopA41 GLN 45 HG2 0.08 -0.05 -0.32 -0.04 2.40 2.07 2jopA41 GLN 45 HG3 0.02 0.05 -0.06 -0.04 2.39 2.36 2jopA41 GLN 45 HE21 0.16 -0.01 -0.08 -0.04 6.97 7.00 2jopA41 GLN 45 HE22 0.32 0.02 -0.11 -0.04 7.69 7.87 2jopA41 GLY 46 H -0.37 0.68 0.27 -0.55 8.43 8.47 2jopA41 GLY 46 HA2 -0.66 -0.00 0.39 -0.51 4.01 3.23 2jopA41 GLY 46 HA3 -0.16 0.18 0.58 -0.51 4.01 4.10 2jopA41 GLN 47 H -0.10 0.11 0.17 -0.55 8.47 8.11 2jopA41 GLN 47 HA -0.06 0.10 0.73 -0.75 4.36 4.38 2jopA41 GLN 47 HB2 0.09 -0.04 0.06 -0.04 2.15 2.22 2jopA41 GLN 47 HB3 0.15 0.10 0.07 -0.04 2.02 2.31 2jopA41 GLN 47 HG2 0.13 -0.00 0.02 -0.04 2.40 2.51 2jopA41 GLN 47 HG3 0.14 -0.06 -0.04 -0.04 2.39 2.39 2jopA41 GLN 47 HE21 0.04 -0.08 -0.29 -0.04 6.97 6.59 2jopA41 GLN 47 HE22 0.26 -0.08 -0.02 -0.04 7.69 7.82 2jopA41 LEU 48 H 0.08 0.20 0.22 -0.55 8.37 8.32 2jopA41 LEU 48 HA 0.13 0.17 0.51 -0.75 4.35 4.40 2jopA41 LEU 48 HB2 0.15 0.01 0.07 -0.04 1.64 1.82 2jopA41 LEU 48 HB3 0.17 -0.12 0.17 -0.04 1.64 1.82 2jopA41 LEU 48 HG 0.33 0.01 -0.28 -0.04 1.64 1.66 2jopA41 LEU 48 HD13 0.27 0.06 -0.13 -0.04 0.93 1.09 2jopA41 LEU 48 HD23 0.41 -0.03 -0.05 -0.04 0.89 1.18 2jopA41 GLU 49 H 0.20 0.81 0.42 -0.55 8.60 9.49 2jopA41 GLU 49 HA 0.29 0.21 0.80 -0.75 4.29 4.85 2jopA41 GLU 49 HB2 0.12 -0.07 -0.14 -0.04 2.09 1.96 2jopA41 GLU 49 HB3 0.16 0.06 -0.04 -0.04 1.99 2.13 2jopA41 GLU 49 HG2 0.75 -0.04 -0.34 -0.04 2.34 2.67 2jopA41 GLU 49 HG3 0.30 0.10 -0.28 -0.04 2.34 2.41 2jopA41 VAL 50 H 0.40 0.55 0.11 -0.55 8.24 8.74 2jopA41 VAL 50 HA 0.32 0.21 1.08 -0.75 4.13 4.99 2jopA41 VAL 50 HB 0.63 0.04 -0.11 -0.04 2.12 2.63 2jopA41 VAL 50 HG13 0.56 -0.02 -0.16 -0.04 0.97 1.30 2jopA41 VAL 50 HG23 0.60 -0.00 0.04 -0.04 0.95 1.54 2jopA41 TYR 51 H -0.56 0.62 0.25 -0.55 8.29 8.05 2jopA41 TYR 51 HA -0.87 0.15 0.69 -0.75 4.56 3.78 2jopA41 TYR 51 HB2 -3.12 -0.00 0.03 -0.04 3.06 -0.08 2jopA41 TYR 51 HB3 -1.13 0.03 0.25 -0.04 2.98 2.09 2jopA41 TYR 51 HD2 -1.00 -0.03 -0.17 -0.04 7.15 5.91 2jopA41 TYR 51 HE2 -0.21 0.09 -0.11 -0.04 6.85 6.58 2jopA41 LEU 52 H -0.28 0.64 0.24 -0.55 8.37 8.41 2jopA41 LEU 52 HA -0.28 0.12 0.69 -0.75 4.35 4.13 2jopA41 LEU 52 HB2 0.23 0.08 0.07 -0.04 1.64 1.97 2jopA41 LEU 52 HB3 0.47 0.03 -0.28 -0.04 1.64 1.83 2jopA41 LEU 52 HG 0.59 -0.07 -0.09 -0.04 1.64 2.04 2jopA41 LEU 52 HD13 0.39 0.00 -0.02 -0.04 0.93 1.27 2jopA41 LEU 52 HD23 0.13 0.04 -0.24 -0.04 0.89 0.79 2jopA41 LYS 53 H -0.14 0.21 0.05 -0.55 8.42 7.99 2jopA41 LYS 53 HA -0.07 0.06 0.38 -0.75 4.32 3.94 2jopA41 LYS 53 HB2 0.02 0.05 -0.11 -0.04 1.87 1.80 2jopA41 LYS 53 HB3 0.07 0.13 0.10 -0.04 1.79 2.04 2jopA41 LYS 53 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 2jopA41 LYS 53 HG3 -0.01 -0.00 0.09 -0.04 1.46 1.50 2jopA41 LYS 53 HD2 0.01 0.10 0.00 -0.04 1.69 1.76 2jopA41 LYS 53 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 2jopA41 LYS 53 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 2jopA41 LYS 53 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2jopA41 ASP 54 H -0.29 0.51 -0.94 -0.55 8.40 7.13 2jopA41 ASP 54 HA -0.24 0.03 0.29 -0.75 4.63 3.96 2jopA41 ASP 54 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.68 2jopA41 ASP 54 HB3 -0.06 0.32 0.07 -0.04 2.70 2.99 2jopA41 GLY 55 H -0.17 0.31 0.23 -0.55 8.43 8.25 2jopA41 GLY 55 HA2 -0.13 0.13 0.59 -0.51 4.01 4.09 2jopA41 GLY 55 HA3 -0.71 0.03 0.28 -0.51 4.01 3.10 2jopA41 TRP 56 H 0.21 0.21 0.12 -0.55 7.97 7.96 2jopA41 TRP 56 HA 0.14 0.20 0.56 -0.75 4.62 4.76 2jopA41 TRP 56 HB2 0.02 -0.00 0.16 -0.04 3.23 3.36 2jopA41 TRP 56 HB3 0.04 -0.02 0.00 -0.04 3.23 3.22 2jopA41 TRP 56 HD1 0.01 0.02 0.01 -0.04 7.22 7.21 2jopA41 TRP 56 HE1 -0.38 0.01 -0.05 -0.04 10.20 9.74 2jopA41 TRP 56 HE3 0.08 -0.09 -0.59 -0.04 7.59 6.96 2jopA41 TRP 56 HZ2 -0.28 0.00 -0.07 -0.04 7.44 7.06 2jopA41 TRP 56 HZ3 0.03 0.11 -0.16 -0.04 7.13 7.07 2jopA41 TRP 56 HH2 -0.08 -0.02 -0.22 -0.04 7.19 6.83 2jopA41 HIS 57 H 0.19 0.81 0.14 -0.55 8.41 9.01 2jopA41 HIS 57 HA 0.08 0.05 0.24 -0.75 4.63 4.25 2jopA41 HIS 57 HB2 0.12 0.08 0.17 -0.04 3.26 3.60 2jopA41 HIS 57 HB3 0.00 -0.08 -0.11 -0.04 3.20 2.97 2jopA41 HIS 57 HD2 -0.11 0.05 -0.11 -0.04 6.97 6.74 2jopA41 HIS 57 HE1 -0.04 -0.01 0.04 -0.04 7.75 7.70 2jopA41 MET 58 H 0.13 0.23 0.25 -0.55 8.47 8.54 2jopA41 MET 58 HA 0.15 0.31 0.86 -0.75 4.52 5.09 2jopA41 MET 58 HB2 0.04 -0.09 0.28 -0.04 2.15 2.34 2jopA41 MET 58 HB3 0.10 -0.02 0.07 -0.04 2.03 2.14 2jopA41 MET 58 HG2 0.11 0.00 -0.03 -0.04 2.63 2.67 2jopA41 MET 58 HG3 0.12 0.14 0.09 -0.04 2.56 2.87 2jopA41 MET 58 HE3 0.15 -0.01 -0.04 -0.04 2.10 2.16 2jopA41 VAL 59 H 0.13 0.65 0.40 -0.55 8.24 8.87 2jopA41 VAL 59 HA -0.16 0.36 0.79 -0.75 4.13 4.36 2jopA41 VAL 59 HB -0.10 -0.18 0.13 -0.04 2.12 1.93 2jopA41 VAL 59 HG13 0.17 0.07 -0.05 -0.04 0.97 1.12 2jopA41 VAL 59 HG23 0.17 -0.04 0.00 -0.04 0.95 1.05 2jopA41 CYS 60 H -0.19 0.15 0.27 -0.55 8.50 8.19 2jopA41 CYS 60 HA 0.22 0.28 0.77 -0.75 4.58 5.09 2jopA41 CYS 60 HB2 0.18 -0.06 0.23 -0.04 2.97 3.27 2jopA41 CYS 60 HB3 -0.17 0.14 0.10 -0.04 2.97 3.00 2jopA41 SER 61 H -0.01 0.07 -0.53 -0.55 8.46 7.46 2jopA41 SER 61 HA -0.04 0.06 0.30 -0.75 4.49 4.06 2jopA41 SER 61 HB2 -0.08 0.16 -0.01 -0.04 3.95 3.97 2jopA41 SER 61 HB3 -0.13 0.00 -0.13 -0.04 3.93 3.63 2jopA41 GLN 62 H -0.14 0.70 -0.15 -0.55 8.47 8.33 2jopA41 GLN 62 HA -0.90 0.16 0.55 -0.75 4.36 3.41 2jopA41 GLN 62 HB2 0.29 0.05 0.14 -0.04 2.15 2.59 2jopA41 GLN 62 HB3 -0.18 -0.01 0.08 -0.04 2.02 1.87 2jopA41 GLN 62 HG2 0.07 0.04 -0.19 -0.04 2.40 2.29 2jopA41 GLN 62 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.23 2jopA41 GLN 62 HE21 0.09 0.03 -0.03 -0.04 6.97 7.02 2jopA41 GLN 62 HE22 0.02 -0.03 -0.10 -0.04 7.69 7.55 2jopA41 SER 63 H -0.14 -0.10 -0.78 -0.55 8.46 6.89 2jopA41 SER 63 HA -0.28 0.17 0.33 -0.75 4.49 3.96 2jopA41 SER 63 HB2 -0.46 0.03 -0.10 -0.04 3.95 3.39 2jopA41 SER 63 HB3 -1.02 0.09 0.14 -0.04 3.93 3.10 2jopA41 TRP 64 H -0.51 0.83 -0.14 -0.55 7.97 7.61 2jopA41 TRP 64 HA -0.07 -0.03 -0.31 -0.75 4.62 3.45 2jopA41 TRP 64 HB2 -0.16 0.17 -0.05 -0.04 3.23 3.15 2jopA41 TRP 64 HB3 -0.07 -0.06 -0.75 -0.04 3.23 2.31 2jopA41 TRP 64 HD1 -0.16 0.14 -0.10 -0.04 7.22 7.05 2jopA41 TRP 64 HE1 -0.35 0.47 -0.03 -0.04 10.20 10.26 2jopA41 TRP 64 HE3 -0.50 0.17 -0.43 -0.04 7.59 6.79 2jopA41 TRP 64 HZ2 -1.04 0.03 -0.11 -0.04 7.44 6.28 2jopA41 TRP 64 HZ3 -0.54 -0.03 -0.09 -0.04 7.13 6.43 2jopA41 TRP 64 HH2 -0.82 0.06 -0.09 -0.04 7.19 6.30 2jopA41 GLY 65 H 0.55 0.43 0.11 -0.55 8.43 8.97 2jopA41 GLY 65 HA2 0.20 0.06 0.28 -0.51 4.01 4.03 2jopA41 GLY 65 HA3 0.41 -0.04 0.32 -0.51 4.01 4.19 2jopA41 ARG 66 H 0.58 0.35 -0.22 -0.55 8.46 8.62 2jopA41 ARG 66 HA 0.32 0.04 0.24 -0.75 4.34 4.18 2jopA41 ARG 66 HB2 0.14 0.29 -0.07 -0.04 1.90 2.21 2jopA41 ARG 66 HB3 0.14 -0.05 0.15 -0.04 1.80 1.99 2jopA41 ARG 66 HG2 0.18 -0.11 -0.05 -0.04 1.67 1.64 2jopA41 ARG 66 HG3 0.17 -0.04 -0.37 -0.04 1.67 1.38 2jopA41 ARG 66 HD2 0.17 -0.01 -0.02 -0.04 3.22 3.32 2jopA41 ARG 66 HD3 0.56 -0.09 -0.03 -0.04 3.22 3.62 2jopA41 SER 67 H -0.01 -0.06 -0.44 -0.55 8.46 7.40 2jopA41 SER 67 HA -0.18 0.12 0.23 -0.75 4.49 3.90 2jopA41 SER 67 HB2 -1.37 -0.07 0.02 -0.04 3.95 2.49 2jopA41 SER 67 HB3 -0.56 0.03 0.01 -0.04 3.93 3.37 2jopA41 SER 68 H 0.06 0.09 -0.12 -0.55 8.46 7.95 2jopA41 SER 68 HA 0.08 0.17 0.41 -0.75 4.49 4.40 2jopA41 SER 68 HB2 -0.06 0.15 -0.31 -0.04 3.95 3.69 2jopA41 SER 68 HB3 0.00 -0.02 -0.25 -0.04 3.93 3.62 2jopA41 LYS 69 H 0.14 0.22 0.07 -0.55 8.42 8.29 2jopA41 LYS 69 HA 0.24 0.07 0.85 -0.75 4.32 4.73 2jopA41 LYS 69 HB2 0.11 0.02 0.15 -0.04 1.87 2.11 2jopA41 LYS 69 HB3 0.12 0.02 0.04 -0.04 1.79 1.93 2jopA41 LYS 69 HG2 0.13 0.16 0.05 -0.04 1.46 1.76 2jopA41 LYS 69 HG3 0.11 -0.07 -0.05 -0.04 1.46 1.41 2jopA41 LYS 69 HD2 0.07 -0.02 0.02 -0.04 1.69 1.73 2jopA41 LYS 69 HD3 0.07 -0.00 0.03 -0.04 1.68 1.73 2jopA41 LYS 69 HE2 0.08 -0.02 0.02 -0.04 2.99 3.02 2jopA41 LYS 69 HE3 0.09 0.13 0.07 -0.04 2.99 3.23 2jopA41 GLN 70 H 0.19 0.08 -0.00 -0.55 8.47 8.19 2jopA41 GLN 70 HA 0.13 -0.06 0.18 -0.75 4.36 3.86 2jopA41 GLN 70 HB2 0.11 -0.09 -0.14 -0.04 2.15 1.99 2jopA41 GLN 70 HB3 0.13 0.21 0.19 -0.04 2.02 2.51 2jopA41 GLN 70 HG2 0.13 0.01 -0.22 -0.04 2.40 2.28 2jopA41 GLN 70 HG3 0.10 0.14 -0.22 -0.04 2.39 2.37 2jopA41 GLN 70 HE21 0.06 -0.04 0.05 -0.04 6.97 7.00 2jopA41 GLN 70 HE22 0.07 0.25 0.17 -0.04 7.69 8.15 2jopA41 TRP 71 H 0.28 0.04 -0.07 -0.55 7.97 7.67 2jopA41 TRP 71 HA 0.06 0.08 0.35 -0.75 4.62 4.36 2jopA41 TRP 71 HB2 0.10 0.03 -0.05 -0.04 3.23 3.27 2jopA41 TRP 71 HB3 0.08 -0.00 -0.05 -0.04 3.23 3.21 2jopA41 TRP 71 HD1 0.07 -0.08 -0.64 -0.04 7.22 6.53 2jopA41 TRP 71 HE1 0.07 0.37 0.04 -0.04 10.20 10.63 2jopA41 TRP 71 HE3 0.14 0.10 -0.01 -0.04 7.59 7.78 2jopA41 TRP 71 HZ2 0.07 -0.02 0.09 -0.04 7.44 7.54 2jopA41 TRP 71 HZ3 0.13 -0.01 0.02 -0.04 7.13 7.24 2jopA41 TRP 71 HH2 0.09 -0.12 0.10 -0.04 7.19 7.22 2jopA41 GLU 72 H 0.16 0.11 0.13 -0.55 8.60 8.45 2jopA41 GLU 72 HA 0.12 0.18 0.39 -0.75 4.29 4.22 2jopA41 GLU 72 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 2jopA41 GLU 72 HB3 0.07 0.07 0.09 -0.04 1.99 2.18 2jopA41 GLU 72 HG2 0.05 -0.04 0.12 -0.04 2.34 2.42 2jopA41 GLU 72 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 2jopA41 ASP 73 H 0.18 0.00 -0.20 -0.55 8.40 7.83 2jopA41 ASP 73 HA 0.09 0.32 0.97 -0.75 4.63 5.25 2jopA41 ASP 73 HB2 0.06 0.05 -0.03 -0.04 2.71 2.74 2jopA41 ASP 73 HB3 0.09 -0.05 0.15 -0.04 2.70 2.86 2jopA41 PRO 74 HA 0.19 0.07 0.43 -0.51 4.44 4.63 2jopA41 PRO 74 HB2 0.04 0.38 0.19 -0.04 2.28 2.85 2jopA41 PRO 74 HB3 0.10 -0.10 0.10 -0.04 2.02 2.08 2jopA41 PRO 74 HG2 0.02 0.01 -0.15 -0.04 2.03 1.86 2jopA41 PRO 74 HG3 0.05 0.04 0.06 -0.04 2.03 2.13 2jopA41 PRO 74 HD2 0.05 0.05 0.10 -0.04 3.68 3.84 2jopA41 PRO 74 HD3 0.09 0.35 -0.03 -0.04 3.65 4.03 2jopA41 SER 75 H 0.09 0.20 -0.65 -0.55 8.46 7.55 2jopA41 SER 75 HA -0.08 0.12 0.32 -0.75 4.49 4.11 2jopA41 SER 75 HB2 -0.05 -0.20 0.16 -0.04 3.95 3.82 2jopA41 SER 75 HB3 -0.01 0.08 0.02 -0.04 3.93 3.99 2jopA41 GLN 76 H -0.14 0.18 0.09 -0.55 8.47 8.06 2jopA41 GLN 76 HA -0.25 0.07 0.40 -0.75 4.36 3.82 2jopA41 GLN 76 HB2 -0.16 0.28 0.09 -0.04 2.15 2.32 2jopA41 GLN 76 HB3 -0.08 -0.05 0.01 -0.04 2.02 1.86 2jopA41 GLN 76 HG2 0.04 -0.07 -0.31 -0.04 2.40 2.03 2jopA41 GLN 76 HG3 0.23 0.03 -0.12 -0.04 2.39 2.50 2jopA41 GLN 76 HE21 -0.15 0.04 0.01 -0.04 6.97 6.82 2jopA41 GLN 76 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 2jopA41 ALA 77 H -0.76 0.76 -0.65 -0.55 8.40 7.21 2jopA41 ALA 77 HA -0.77 0.18 0.46 -0.75 4.34 3.46 2jopA41 ALA 77 HB3 -0.91 0.04 0.05 -0.04 1.41 0.55 2jopA41 SER 78 H -0.28 0.03 -0.87 -0.55 8.46 6.80 2jopA41 SER 78 HA -0.11 0.09 0.34 -0.75 4.49 4.05 2jopA41 SER 78 HB2 -0.08 0.10 -0.04 -0.04 3.95 3.89 2jopA41 SER 78 HB3 -0.10 0.01 0.05 -0.04 3.93 3.86 2jopA41 LYS 79 H -0.13 0.17 -0.18 -0.55 8.42 7.73 2jopA41 LYS 79 HA -0.04 0.06 0.31 -0.75 4.32 3.90 2jopA41 LYS 79 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.84 2jopA41 LYS 79 HB3 -0.05 0.06 0.04 -0.04 1.79 1.80 2jopA41 LYS 79 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 2jopA41 LYS 79 HG3 0.00 0.00 -0.06 -0.04 1.46 1.37 2jopA41 LYS 79 HD2 0.01 -0.03 -0.50 -0.04 1.69 1.13 2jopA41 LYS 79 HD3 0.02 0.07 -0.08 -0.04 1.68 1.66 2jopA41 LYS 79 HE2 0.01 -0.10 -0.65 -0.04 2.99 2.21 2jopA41 LYS 79 HE3 -0.02 -0.12 -0.08 -0.04 2.99 2.72 2jopA41 VAL 80 H -0.11 0.05 -0.62 -0.55 8.24 7.01 2jopA41 VAL 80 HA 0.02 0.17 0.36 -0.75 4.13 3.92 2jopA41 VAL 80 HB -0.06 0.09 0.18 -0.04 2.12 2.28 2jopA41 VAL 80 HG13 0.09 0.02 -0.18 -0.04 0.97 0.86 2jopA41 VAL 80 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.92 2jopA41 CYS 81 H -0.05 0.36 -0.03 -0.55 8.50 8.23 2jopA41 CYS 81 HA -0.00 0.09 0.28 -0.75 4.58 4.19 2jopA41 CYS 81 HB2 -0.04 0.11 -0.36 -0.04 2.97 2.64 2jopA41 CYS 81 HB3 -0.02 0.04 -0.18 -0.04 2.97 2.77 2jopA41 GLN 82 H -0.03 0.47 -0.27 -0.55 8.47 8.09 2jopA41 GLN 82 HA -0.02 0.03 0.49 -0.75 4.36 4.11 2jopA41 GLN 82 HB2 -0.03 0.05 0.07 -0.04 2.15 2.19 2jopA41 GLN 82 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 2jopA41 GLN 82 HG2 -0.01 0.02 -0.18 -0.04 2.40 2.18 2jopA41 GLN 82 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.32 2jopA41 GLN 82 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2jopA41 GLN 82 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.55 2jopA41 ARG 83 H -0.01 0.46 -0.34 -0.55 8.46 8.03 2jopA41 ARG 83 HA 0.00 0.01 0.51 -0.75 4.34 4.11 2jopA41 ARG 83 HB2 0.01 0.02 0.18 -0.04 1.90 2.07 2jopA41 ARG 83 HB3 0.02 0.18 0.22 -0.04 1.80 2.18 2jopA41 ARG 83 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 2jopA41 ARG 83 HG3 0.01 -0.08 0.14 -0.04 1.67 1.70 2jopA41 ARG 83 HD2 0.03 0.08 0.04 -0.04 3.22 3.33 2jopA41 ARG 83 HD3 0.02 -0.07 0.03 -0.04 3.22 3.16 2jopA41 LEU 84 H 0.00 0.25 -0.34 -0.55 8.37 7.73 2jopA41 LEU 84 HA 0.01 0.15 0.75 -0.75 4.35 4.50 2jopA41 LEU 84 HB2 0.01 -0.00 0.13 -0.04 1.64 1.74 2jopA41 LEU 84 HB3 0.00 -0.07 0.16 -0.04 1.64 1.69 2jopA41 LEU 84 HG 0.02 0.00 0.03 -0.04 1.64 1.64 2jopA41 LEU 84 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2jopA41 LEU 84 HD23 0.01 -0.03 0.08 -0.04 0.89 0.92 2jopA41 ASN 85 H -0.00 0.30 -0.70 -0.55 8.53 7.58 2jopA41 ASN 85 HA -0.00 0.03 0.33 -0.75 4.76 4.36 2jopA41 ASN 85 HB2 -0.00 -0.07 0.19 -0.04 2.88 2.96 2jopA41 ASN 85 HB3 -0.00 0.02 0.02 -0.04 2.79 2.79 2jopA41 ASN 85 HD21 -0.00 0.05 -0.25 -0.04 7.03 6.78 2jopA41 ASN 85 HD22 -0.00 -0.05 -0.13 -0.04 7.74 7.52 2jopA41 CYS 86 H -0.01 0.66 -0.27 -0.55 8.50 8.34 2jopA41 CYS 86 HA -0.00 0.17 0.83 -0.75 4.58 4.82 2jopA41 CYS 86 HB2 -0.01 -0.07 -0.04 -0.04 2.97 2.81 2jopA41 CYS 86 HB3 -0.00 0.02 0.15 -0.04 2.97 3.10 2jopA41 GLY 87 H -0.01 0.07 -0.27 -0.55 8.43 7.67 2jopA41 GLY 87 HA2 -0.01 -0.01 0.19 -0.51 4.01 3.67 2jopA41 GLY 87 HA3 -0.01 0.09 0.55 -0.51 4.01 4.13 2jopA41 ASP 88 H -0.01 0.12 0.09 -0.55 8.40 8.05 2jopA41 ASP 88 HA -0.03 0.09 0.55 -0.75 4.63 4.48 2jopA41 ASP 88 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 2jopA41 ASP 88 HB3 -0.02 0.05 0.10 -0.04 2.70 2.79 2jopA41 PRO 89 HA -0.06 -0.01 0.28 -0.51 4.44 4.14 2jopA41 PRO 89 HB2 -0.12 0.34 -0.15 -0.04 2.28 2.31 2jopA41 PRO 89 HB3 -0.16 -0.07 -0.73 -0.04 2.02 1.02 2jopA41 PRO 89 HG2 -0.06 0.15 -0.11 -0.04 2.03 1.98 2jopA41 PRO 89 HG3 -0.12 -0.23 -0.07 -0.04 2.03 1.57 2jopA41 PRO 89 HD2 -0.04 0.11 0.13 -0.04 3.68 3.84 2jopA41 PRO 89 HD3 -0.07 0.05 0.16 -0.04 3.65 3.75 2jopA41 LEU 90 H -0.03 0.12 0.05 -0.55 8.37 7.96 2jopA41 LEU 90 HA -0.01 0.17 -1.09 -0.75 4.35 2.66 2jopA41 LEU 90 HB2 0.01 -0.05 -0.21 -0.04 1.64 1.34 2jopA41 LEU 90 HB3 -0.01 0.01 -0.28 -0.04 1.64 1.32 2jopA41 LEU 90 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2jopA41 LEU 90 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 2jopA41 LEU 90 HD23 0.09 0.01 -0.14 -0.04 0.89 0.81 2jopA41 SER 91 H 0.01 0.69 0.11 -0.55 8.46 8.73 2jopA41 SER 91 HA 0.04 0.07 0.69 -0.75 4.49 4.53 2jopA41 SER 91 HB2 0.02 0.25 0.14 -0.04 3.95 4.32 2jopA41 SER 91 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 2jopA41 LEU 92 H 0.07 0.20 0.13 -0.55 8.37 8.22 2jopA41 LEU 92 HA 0.02 0.27 0.74 -0.75 4.35 4.62 2jopA41 LEU 92 HB2 0.02 0.01 -0.05 -0.04 1.64 1.58 2jopA41 LEU 92 HB3 0.08 0.11 0.06 -0.04 1.64 1.85 2jopA41 LEU 92 HG -0.03 -0.03 -0.10 -0.04 1.64 1.44 2jopA41 LEU 92 HD13 -0.06 0.07 -0.25 -0.04 0.93 0.64 2jopA41 LEU 92 HD23 -0.44 -0.09 -0.09 -0.04 0.89 0.23 2jopA41 GLY 93 H 0.04 0.58 0.31 -0.55 8.43 8.82 2jopA41 GLY 93 HA2 0.08 0.03 0.33 -0.51 4.01 3.94 2jopA41 GLY 93 HA3 0.08 0.13 0.38 -0.51 4.01 4.09 2jopA41 PRO 94 HA 0.10 0.04 0.69 -0.51 4.44 4.76 2jopA41 PRO 94 HB2 0.08 0.02 0.06 -0.04 2.28 2.40 2jopA41 PRO 94 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 2jopA41 PRO 94 HG2 0.06 0.04 0.17 -0.04 2.03 2.26 2jopA41 PRO 94 HG3 0.06 0.05 0.10 -0.04 2.03 2.20 2jopA41 PRO 94 HD2 0.08 0.15 0.21 -0.04 3.68 4.08 2jopA41 PRO 94 HD3 0.08 0.12 0.17 -0.04 3.65 3.98 2jopA41 PHE 95 H 0.15 0.46 0.24 -0.55 8.34 8.64 2jopA41 PHE 95 HA -0.00 0.17 0.78 -0.75 4.62 4.81 2jopA41 PHE 95 HB2 -0.01 -0.09 -0.07 -0.04 3.15 2.94 2jopA41 PHE 95 HB3 -0.05 0.11 0.05 -0.04 3.06 3.13 2jopA41 PHE 95 HD2 -0.02 0.02 -0.11 -0.04 7.28 7.12 2jopA41 PHE 95 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 2jopA41 PHE 95 HZ -0.00 0.01 -0.17 -0.04 7.32 7.13 2jopA41 LEU 96 H -0.02 0.11 -0.33 -0.55 8.37 7.59 2jopA41 LEU 96 HA -0.02 0.00 0.25 -0.75 4.35 3.82 2jopA41 LEU 96 HB2 -0.27 0.21 -0.12 -0.04 1.64 1.42 2jopA41 LEU 96 HB3 -0.13 -0.11 0.16 -0.04 1.64 1.52 2jopA41 LEU 96 HG -0.34 -0.04 -0.27 -0.04 1.64 0.94 2jopA41 LEU 96 HD13 -0.24 0.01 -0.06 -0.04 0.93 0.60 2jopA41 LEU 96 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 2jopA41 LYS 97 H -0.10 0.14 0.14 -0.55 8.42 8.04 2jopA41 LYS 97 HA -0.36 0.12 0.86 -0.75 4.32 4.18 2jopA41 LYS 97 HB2 -0.11 -0.01 0.01 -0.04 1.87 1.72 2jopA41 LYS 97 HB3 -0.08 0.00 0.16 -0.04 1.79 1.83 2jopA41 LYS 97 HG2 -0.13 0.08 -0.20 -0.04 1.46 1.17 2jopA41 LYS 97 HG3 -0.25 -0.04 -0.00 -0.04 1.46 1.13 2jopA41 LYS 97 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 2jopA41 LYS 97 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 2jopA41 LYS 97 HE2 -0.01 0.07 -0.02 -0.04 2.99 2.99 2jopA41 LYS 97 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 2jopA41 THR 98 H -0.37 -0.02 0.09 -0.55 8.28 7.44 2jopA41 THR 98 HA -0.05 0.26 1.02 -0.75 4.39 4.86 2jopA41 THR 98 HB -0.01 -0.09 0.03 -0.04 4.32 4.21 2jopA41 THR 98 HG23 0.12 -0.03 -0.04 -0.04 1.22 1.23 2jopA41 TYR 99 H -0.49 -0.07 0.13 -0.55 8.29 7.31 2jopA41 TYR 99 HA 0.02 0.27 0.79 -0.75 4.56 4.88 2jopA41 TYR 99 HB2 0.02 -0.14 0.16 -0.04 3.06 3.06 2jopA41 TYR 99 HB3 0.03 0.05 0.01 -0.04 2.98 3.03 2jopA41 TYR 99 HD2 0.00 0.07 -0.36 -0.04 7.15 6.82 2jopA41 TYR 99 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 2jopA41 THR 100 H 0.22 0.15 0.18 -0.55 8.28 8.28 2jopA41 THR 100 HA 0.14 0.30 0.90 -0.75 4.39 4.98 2jopA41 THR 100 HB 0.07 -0.09 0.14 -0.04 4.32 4.40 2jopA41 THR 100 HG23 0.04 -0.04 0.01 -0.04 1.22 1.19 2jopA41 PRO 101 HA -0.00 0.00 0.34 -0.51 4.44 4.27 2jopA41 PRO 101 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 2jopA41 PRO 101 HB3 0.03 0.39 0.20 -0.04 2.02 2.60 2jopA41 PRO 101 HG2 0.05 0.06 0.10 -0.04 2.03 2.19 2jopA41 PRO 101 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 2jopA41 PRO 101 HD2 0.06 0.11 0.22 -0.04 3.68 4.02 2jopA41 PRO 101 HD3 0.11 0.19 0.21 -0.04 3.65 4.12 2jopA41 GLN 102 H 0.02 -0.01 -0.46 -0.55 8.47 7.49 2jopA41 GLN 102 HA -0.12 0.18 0.64 -0.75 4.36 4.30 2jopA41 GLN 102 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.10 2jopA41 GLN 102 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.96 2jopA41 GLN 102 HG2 -0.06 0.03 -0.03 -0.04 2.40 2.30 2jopA41 GLN 102 HG3 -0.14 0.01 0.08 -0.04 2.39 2.30 2jopA41 GLN 102 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.87 2jopA41 GLN 102 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 2jopA41 SER 103 H 0.05 0.16 -0.07 -0.55 8.46 8.05 2jopA41 SER 103 HA 0.08 0.15 0.65 -0.75 4.49 4.62 2jopA41 SER 103 HB2 0.07 -0.10 0.20 -0.04 3.95 4.08 2jopA41 SER 103 HB3 0.06 0.02 0.09 -0.04 3.93 4.06 2jopA41 SER 104 H 0.01 0.55 0.21 -0.55 8.46 8.68 2jopA41 SER 104 HA -0.02 0.13 0.81 -0.75 4.49 4.65 2jopA41 SER 104 HB2 -0.41 0.20 0.15 -0.04 3.95 3.85 2jopA41 SER 104 HB3 -0.09 -0.10 0.10 -0.04 3.93 3.79 2jopA41 ILE 105 H -0.20 0.83 0.35 -0.55 8.25 8.68 2jopA41 ILE 105 HA -0.25 -0.00 0.93 -0.75 4.18 4.10 2jopA41 ILE 105 HB -0.40 0.15 -0.02 -0.04 1.89 1.58 2jopA41 ILE 105 HG12 -0.18 0.01 -0.17 -0.04 1.49 1.11 2jopA41 ILE 105 HG13 -0.05 0.02 -0.13 -0.04 1.21 1.01 2jopA41 ILE 105 HG23 -0.55 -0.00 -0.36 -0.04 0.93 -0.03 2jopA41 ILE 105 HD13 -0.30 -0.05 -0.28 -0.04 0.88 0.21 2jopA41 ILE 106 H -0.32 0.59 -0.05 -0.55 8.25 7.91 2jopA41 ILE 106 HA -0.48 -0.06 0.87 -0.75 4.18 3.75 2jopA41 ILE 106 HB -0.31 0.10 0.03 -0.04 1.89 1.67 2jopA41 ILE 106 HG12 -0.24 -0.04 0.01 -0.04 1.49 1.17 2jopA41 ILE 106 HG13 -0.26 -0.02 -0.35 -0.04 1.21 0.54 2jopA41 ILE 106 HG23 -0.54 -0.00 -0.10 -0.04 0.93 0.24 2jopA41 ILE 106 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 2jopA41 CYS 107 H -0.98 0.04 0.06 -0.55 8.50 7.07 2jopA41 CYS 107 HA -0.75 0.04 0.79 -0.75 4.58 3.91 2jopA41 CYS 107 HB2 -3.00 -0.02 -0.01 -0.04 2.97 -0.10 2jopA41 CYS 107 HB3 -1.06 0.32 0.33 -0.04 2.97 2.53 2jopA41 TYR 108 H -0.46 0.25 0.19 -0.55 8.29 7.73 2jopA41 TYR 108 HA -0.22 0.13 0.87 -0.75 4.56 4.58 2jopA41 TYR 108 HB2 -0.15 0.02 0.01 -0.04 3.06 2.91 2jopA41 TYR 108 HB3 -0.09 -0.02 0.17 -0.04 2.98 3.01 2jopA41 TYR 108 HD2 -0.13 0.01 -0.06 -0.04 7.15 6.93 2jopA41 TYR 108 HE2 -0.09 -0.02 -0.05 -0.04 6.85 6.65 2jopA41 GLY 109 H 0.15 0.21 0.17 -0.55 8.43 8.41 2jopA41 GLY 109 HA2 0.09 0.03 0.33 -0.51 4.01 3.95 2jopA41 GLY 109 HA3 0.15 0.13 0.89 -0.51 4.01 4.67 2jopA41 GLN 110 H 0.18 0.17 0.18 -0.55 8.47 8.45 2jopA41 GLN 110 HA 0.15 0.25 0.82 -0.75 4.36 4.82 2jopA41 GLN 110 HB2 0.08 -0.03 0.06 -0.04 2.15 2.22 2jopA41 GLN 110 HB3 0.07 0.06 -0.02 -0.04 2.02 2.10 2jopA41 GLN 110 HG2 0.05 0.01 -0.02 -0.04 2.40 2.41 2jopA41 GLN 110 HG3 0.06 0.07 0.01 -0.04 2.39 2.49 2jopA41 GLN 110 HE21 0.04 -0.02 -0.10 -0.04 6.97 6.86 2jopA41 GLN 110 HE22 0.04 0.06 -0.08 -0.04 7.69 7.67 2jopA41 LEU 111 H 0.13 0.18 0.04 -0.55 8.37 8.18 2jopA41 LEU 111 HA -0.24 -0.00 0.31 -0.75 4.35 3.66 2jopA41 LEU 111 HB2 0.29 -0.02 0.14 -0.04 1.64 2.02 2jopA41 LEU 111 HB3 0.16 0.04 0.12 -0.04 1.64 1.92 2jopA41 LEU 111 HG 0.03 -0.01 -0.21 -0.04 1.64 1.41 2jopA41 LEU 111 HD13 -0.47 -0.01 0.01 -0.04 0.93 0.43 2jopA41 LEU 111 HD23 0.67 0.02 -0.03 -0.04 0.89 1.51 2jopA41 GLY 112 H -1.10 0.14 0.11 -0.55 8.43 7.03 2jopA41 GLY 112 HA2 -0.18 -0.13 0.40 -0.51 4.01 3.59 2jopA41 GLY 112 HA3 0.10 0.27 0.88 -0.51 4.01 4.75 2jopA41 SER 113 H -0.32 0.46 -0.11 -0.55 8.46 7.94 2jopA41 SER 113 HA -0.00 0.15 0.72 -0.75 4.49 4.61 2jopA41 SER 113 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 2jopA41 SER 113 HB3 0.15 0.06 0.32 -0.04 3.93 4.42 2jopA41 PHE 114 H 0.21 0.84 0.24 -0.55 8.34 9.07 2jopA41 PHE 114 HA 0.41 0.08 0.48 -0.75 4.62 4.84 2jopA41 PHE 114 HB2 -0.19 0.14 -0.05 -0.04 3.15 3.02 2jopA41 PHE 114 HB3 0.12 -0.02 0.06 -0.04 3.06 3.18 2jopA41 PHE 114 HD2 -0.24 0.13 -0.23 -0.04 7.28 6.89 2jopA41 PHE 114 HE2 -0.81 -0.03 -0.04 -0.04 7.38 6.45 2jopA41 PHE 114 HZ -1.28 0.04 -0.05 -0.04 7.32 5.98 2jopA41 SER 115 H 0.18 0.43 -0.76 -0.55 8.46 7.77 2jopA41 SER 115 HA 0.07 0.12 0.59 -0.75 4.49 4.51 2jopA41 SER 115 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 2jopA41 SER 115 HB3 0.05 -0.09 0.02 -0.04 3.93 3.86 2jopA41 ASN 116 H 0.09 0.23 0.04 -0.55 8.53 8.34 2jopA41 ASN 116 HA -0.06 0.10 0.51 -0.75 4.76 4.56 2jopA41 ASN 116 HB2 -0.01 0.14 -0.11 -0.04 2.88 2.86 2jopA41 ASN 116 HB3 -0.01 -0.05 -0.06 -0.04 2.79 2.62 2jopA41 ASN 116 HD21 -0.03 0.04 0.11 -0.04 7.03 7.11 2jopA41 ASN 116 HD22 -0.03 0.04 0.07 -0.04 7.74 7.77 2jopA41 CYS 117 H -0.17 0.25 0.14 -0.55 8.50 8.17 2jopA41 CYS 117 HA -0.40 0.03 0.79 -0.75 4.58 4.25 2jopA41 CYS 117 HB2 -0.51 0.06 -0.11 -0.04 2.97 2.37 2jopA41 CYS 117 HB3 -0.53 -0.07 -0.00 -0.04 2.97 2.33 2jopA41 SER 118 H -0.38 0.21 -0.01 -0.55 8.46 7.73 2jopA41 SER 118 HA -0.10 0.16 0.61 -0.75 4.49 4.40 2jopA41 SER 118 HB2 0.05 0.01 -0.09 -0.04 3.95 3.88 2jopA41 SER 118 HB3 0.11 0.14 0.05 -0.04 3.93 4.20 2jopA41 HIS 119 H 0.06 0.13 0.14 -0.55 8.41 8.21 2jopA41 HIS 119 HA -0.10 0.13 0.72 -0.75 4.63 4.62 2jopA41 HIS 119 HB2 -0.03 -0.09 0.12 -0.04 3.26 3.22 2jopA41 HIS 119 HB3 -0.04 0.30 0.12 -0.04 3.20 3.53 2jopA41 HIS 119 HD2 -0.01 -0.07 -0.00 -0.04 6.97 6.83 2jopA41 HIS 119 HE1 0.02 0.09 -0.08 -0.04 7.75 7.73 2jopA41 SER 120 H 0.00 0.54 0.14 -0.55 8.46 8.60 2jopA41 SER 120 HA -0.10 -0.08 0.38 -0.75 4.49 3.93 2jopA41 SER 120 HB2 -0.10 -0.01 0.07 -0.04 3.95 3.86 2jopA41 SER 120 HB3 -0.16 -0.02 -0.13 -0.04 3.93 3.58 2jopA41 ARG 121 H 0.01 0.05 0.16 -0.55 8.46 8.13 2jopA41 ARG 121 HA 0.03 0.24 0.98 -0.75 4.34 4.84 2jopA41 ARG 121 HB2 0.05 -0.09 0.16 -0.04 1.90 1.98 2jopA41 ARG 121 HB3 0.03 0.03 0.03 -0.04 1.80 1.86 2jopA41 ARG 121 HG2 0.05 0.11 -0.23 -0.04 1.67 1.56 2jopA41 ARG 121 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 2jopA41 ARG 121 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 2jopA41 ARG 121 HD3 0.02 0.19 -0.05 -0.04 3.22 3.34 2jopA41 ASN 122 H 0.06 0.10 0.01 -0.55 8.53 8.15 2jopA41 ASN 122 HA 0.08 0.05 0.45 -0.75 4.76 4.59 2jopA41 ASN 122 HB2 0.05 0.18 -0.15 -0.04 2.88 2.92 2jopA41 ASN 122 HB3 0.05 -0.03 0.07 -0.04 2.79 2.84 2jopA41 ASN 122 HD21 0.04 0.00 -0.04 -0.04 7.03 6.99 2jopA41 ASN 122 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.68 2jopA41 ASP 123 H 0.08 0.14 0.02 -0.55 8.40 8.10 2jopA41 ASP 123 HA 0.08 0.32 0.85 -0.75 4.63 5.13 2jopA41 ASP 123 HB2 0.04 -0.03 0.07 -0.04 2.71 2.75 2jopA41 ASP 123 HB3 0.08 -0.32 0.21 -0.04 2.70 2.63 2jopA41 MET 124 H 0.10 0.17 0.09 -0.55 8.47 8.28 2jopA41 MET 124 HA 0.09 0.23 0.52 -0.75 4.52 4.60 2jopA41 MET 124 HB2 0.15 0.01 -0.05 -0.04 2.15 2.22 2jopA41 MET 124 HB3 0.13 -0.01 -0.00 -0.04 2.03 2.11 2jopA41 MET 124 HG2 0.10 -0.05 -0.07 -0.04 2.63 2.57 2jopA41 MET 124 HG3 0.11 0.09 -0.10 -0.04 2.56 2.61 2jopA41 MET 124 HE3 0.05 0.02 -0.06 -0.04 2.10 2.07 2jopA41 CYS 125 H 0.09 -0.03 -0.36 -0.55 8.50 7.65 2jopA41 CYS 125 HA 0.11 0.21 0.91 -0.75 4.58 5.05 2jopA41 CYS 125 HB2 0.16 -0.09 0.19 -0.04 2.97 3.18 2jopA41 CYS 125 HB3 0.05 0.11 0.16 -0.04 2.97 3.26 2jopA41 HIS 126 H 0.17 0.31 -0.08 -0.55 8.41 8.27 2jopA41 HIS 126 HA 0.05 0.15 0.79 -0.75 4.63 4.86 2jopA41 HIS 126 HB2 0.03 0.03 0.02 -0.04 3.26 3.30 2jopA41 HIS 126 HB3 0.02 0.00 0.13 -0.04 3.20 3.31 2jopA41 HIS 126 HD2 0.02 0.01 -0.01 -0.04 6.97 6.94 2jopA41 HIS 126 HE1 -0.03 -0.04 -0.14 -0.04 7.75 7.50 2jopA41 SER 127 H -0.01 0.28 -0.38 -0.55 8.46 7.80 2jopA41 SER 127 HA -0.52 -0.02 0.27 -0.75 4.49 3.48 2jopA41 SER 127 HB2 -0.35 0.72 0.20 -0.04 3.95 4.49 2jopA41 SER 127 HB3 -0.45 -0.04 0.11 -0.04 3.93 3.50 2jopA41 LEU 128 H 0.08 -0.03 -0.06 -0.55 8.37 7.82 2jopA41 LEU 128 HA 0.07 0.09 0.77 -0.75 4.35 4.53 2jopA41 LEU 128 HB2 0.01 0.18 0.24 -0.04 1.64 2.02 2jopA41 LEU 128 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 2jopA41 LEU 128 HG 0.08 -0.22 0.15 -0.04 1.64 1.61 2jopA41 LEU 128 HD13 0.04 -0.01 0.06 -0.04 0.93 0.99 2jopA41 LEU 128 HD23 0.09 0.04 -0.10 -0.04 0.89 0.88 2jopA41 GLY 129 H 0.07 0.77 0.37 -0.55 8.43 9.10 2jopA41 GLY 129 HA2 -0.08 0.08 0.87 -0.51 4.01 4.36 2jopA41 GLY 129 HA3 -0.14 0.05 0.12 -0.51 4.01 3.53 2jopA41 LEU 130 H -0.14 0.30 0.23 -0.55 8.37 8.22 2jopA41 LEU 130 HA -0.02 0.39 0.76 -0.75 4.35 4.72 2jopA41 LEU 130 HB2 0.01 -0.03 0.03 -0.04 1.64 1.61 2jopA41 LEU 130 HB3 0.02 -0.04 -0.15 -0.04 1.64 1.43 2jopA41 LEU 130 HG 0.00 -0.10 -0.28 -0.04 1.64 1.22 2jopA41 LEU 130 HD13 0.20 -0.02 -0.06 -0.04 0.93 1.01 2jopA41 LEU 130 HD23 0.05 0.05 -0.33 -0.04 0.89 0.62 2jopA41 THR 131 H -0.02 0.46 -0.02 -0.55 8.28 8.15 2jopA41 THR 131 HA -0.06 0.01 0.67 -0.75 4.39 4.26 2jopA41 THR 131 HB -0.06 -0.08 -0.26 -0.04 4.32 3.89 2jopA41 THR 131 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 2jopA41 CYS 132 H -0.02 0.12 -0.05 -0.55 8.50 8.00 2jopA41 CYS 132 HA -0.01 -0.25 0.12 -0.75 4.58 3.68 2jopA41 CYS 132 HB2 -0.01 0.02 0.25 -0.04 2.97 3.20 2jopA41 CYS 132 HB3 -0.01 0.16 -0.07 -0.04 2.97 3.01 2jopA41 LEU 133 H -0.01 0.13 -1.07 -0.55 8.37 6.87 2jopA41 LEU 133 HA -0.00 -0.01 0.20 -0.75 4.35 3.79 2jopA41 LEU 133 HB2 -0.01 -0.17 -0.02 -0.04 1.64 1.39 2jopA41 LEU 133 HB3 -0.00 0.38 0.23 -0.04 1.64 2.20 2jopA41 LEU 133 HG 0.00 0.03 -0.19 -0.04 1.64 1.44 2jopA41 LEU 133 HD13 -0.00 -0.04 0.01 -0.04 0.93 0.86 2jopA41 LEU 133 HD23 -0.00 -0.05 0.04 -0.04 0.89 0.84 2jopA41 GLU 134 H 0.01 0.68 0.06 -0.55 8.60 8.79 2jopA41 GLU 134 HA 0.02 0.20 0.75 -0.75 4.29 4.50 2jopA41 GLU 134 HB2 0.02 -0.02 0.04 -0.04 2.09 2.08 2jopA41 GLU 134 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 2jopA41 GLU 134 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2jopA41 GLU 134 HG3 0.01 0.09 0.09 -0.04 2.34 2.49