============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 27 1.000 5.951 -0.214 21.605 -99.200 -91.000 PHE 29 1.000 2.937 -5.735 21.134 -99.200 -91.000 TYR 32 0.840 1.909 3.205 19.637 -99.200 -91.000 TYR 33 0.840 -3.458 0.568 13.417 -99.200 -91.000 TYR 35 0.840 2.555 -1.322 10.258 -99.200 -91.000 TRP 36 1.040 6.267 -9.643 11.604 -99.200 -91.000 TRP6 36 1.020 8.376 -10.096 12.590 -99.200 -91.000 TRP 47 1.040 3.342 -4.090 4.939 -99.200 -91.000 TRP6 47 1.020 1.408 -4.663 3.702 -99.200 -91.000 PHE 50 1.000 -2.609 -3.111 9.982 -99.200 -91.000 TYR 59 0.840 -6.036 -4.767 5.803 -99.200 -91.000 TYR 60 0.840 -1.148 -11.581 6.190 -99.200 -91.000 PHE 68 1.000 5.982 -15.199 4.717 -99.200 -91.000 TYR 80 0.840 4.274 -14.690 19.054 -99.200 -91.000 TYR 94 0.840 11.454 -12.399 6.611 -99.200 -91.000 TYR 95 0.840 15.396 -4.950 9.357 -99.200 -91.000 TYR 102 0.840 -2.537 10.765 10.050 -99.200 -91.000 TRP 104 1.040 1.564 2.583 6.853 -99.200 -91.000 TRP6 104 1.020 1.023 0.638 5.626 -99.200 -91.000 PHE 105 1.000 6.607 0.036 7.169 -99.200 -91.000 TYR 107 0.840 9.796 4.793 17.539 -99.200 -91.000 TRP 108 1.040 12.239 0.813 10.470 -99.200 -91.000 TRP6 108 1.020 12.066 -0.448 8.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otuB1 GLN 1 HA 0.00 -0.10 0.23 -0.75 4.36 3.74 2otuB1 GLN 1 HB2 0.02 -0.04 0.04 -0.04 2.15 2.14 2otuB1 GLN 1 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.93 2otuB1 GLN 1 HG2 0.03 0.18 -0.13 -0.04 2.40 2.44 2otuB1 GLN 1 HG3 0.04 -0.05 0.03 -0.04 2.39 2.37 2otuB1 GLN 1 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.95 2otuB1 GLN 1 HE22 0.05 -0.02 0.01 -0.04 7.69 7.68 2otuB1 VAL 2 H -0.10 0.04 0.09 -0.55 8.24 7.72 2otuB1 VAL 2 HA 0.05 0.15 0.61 -0.75 4.13 4.19 2otuB1 VAL 2 HB -0.66 -0.04 0.11 -0.04 2.12 1.49 2otuB1 VAL 2 HG13 -0.41 -0.01 -0.26 -0.04 0.97 0.25 2otuB1 VAL 2 HG23 -0.69 -0.00 -0.07 -0.04 0.95 0.15 2otuB1 GLN 3 H 0.11 0.66 0.34 -0.55 8.47 9.04 2otuB1 GLN 3 HA 0.06 0.15 0.86 -0.75 4.36 4.69 2otuB1 GLN 3 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.09 2otuB1 GLN 3 HB3 0.03 -0.03 -0.10 -0.04 2.02 1.88 2otuB1 GLN 3 HG2 0.04 0.04 -0.06 -0.04 2.40 2.38 2otuB1 GLN 3 HG3 0.03 0.11 -0.41 -0.04 2.39 2.08 2otuB1 GLN 3 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 2otuB1 GLN 3 HE22 0.01 0.08 -0.10 -0.04 7.69 7.64 2otuB1 LEU 4 H 0.08 0.30 0.13 -0.55 8.37 8.33 2otuB1 LEU 4 HA 0.04 0.30 0.83 -0.75 4.35 4.76 2otuB1 LEU 4 HB2 0.10 -0.02 -0.10 -0.04 1.64 1.58 2otuB1 LEU 4 HB3 0.03 -0.06 -0.12 -0.04 1.64 1.45 2otuB1 LEU 4 HG 0.10 -0.04 -0.56 -0.04 1.64 1.10 2otuB1 LEU 4 HD13 0.06 -0.02 -0.47 -0.04 0.93 0.45 2otuB1 LEU 4 HD23 0.18 0.04 -0.15 -0.04 0.89 0.93 2otuB1 GLN 5 H 0.00 0.55 0.19 -0.55 8.47 8.67 2otuB1 GLN 5 HA 0.06 0.05 1.08 -0.75 4.36 4.80 2otuB1 GLN 5 HB2 0.02 0.02 -0.08 -0.04 2.15 2.08 2otuB1 GLN 5 HB3 0.01 -0.02 0.21 -0.04 2.02 2.18 2otuB1 GLN 5 HG2 0.02 -0.02 0.00 -0.04 2.40 2.36 2otuB1 GLN 5 HG3 0.04 0.14 -0.10 -0.04 2.39 2.42 2otuB1 GLN 5 HE21 0.03 -0.00 0.03 -0.04 6.97 6.99 2otuB1 GLN 5 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2otuB1 GLU 6 H 0.10 -0.01 0.20 -0.55 8.60 8.34 2otuB1 GLU 6 HA 0.15 0.33 0.93 -0.75 4.29 4.94 2otuB1 GLU 6 HB2 0.16 -0.03 -0.07 -0.04 2.09 2.10 2otuB1 GLU 6 HB3 0.31 0.08 0.10 -0.04 1.99 2.44 2otuB1 GLU 6 HG2 0.38 0.13 0.03 -0.04 2.34 2.83 2otuB1 GLU 6 HG3 0.09 0.03 0.01 -0.04 2.34 2.43 2otuB1 SER 7 H 0.15 0.59 0.46 -0.55 8.46 9.11 2otuB1 SER 7 HA 0.05 0.07 0.58 -0.75 4.49 4.44 2otuB1 SER 7 HB2 0.03 -0.04 0.16 -0.04 3.95 4.06 2otuB1 SER 7 HB3 0.04 0.14 -0.13 -0.04 3.93 3.94 2otuB1 GLY 8 H 0.01 0.19 0.20 -0.55 8.43 8.28 2otuB1 GLY 8 HA2 -0.01 0.05 0.39 -0.51 4.01 3.92 2otuB1 GLY 8 HA3 -0.02 0.21 0.93 -0.51 4.01 4.62 2otuB1 GLY 9 H -0.01 -0.05 -0.11 -0.55 8.43 7.71 2otuB1 GLY 9 HA2 -0.09 0.07 0.33 -0.51 4.01 3.81 2otuB1 GLY 9 HA3 -0.03 0.06 0.15 -0.51 4.01 3.69 2otuB1 GLY 10 H -0.04 0.26 0.38 -0.55 8.43 8.48 2otuB1 GLY 10 HA2 -0.01 0.01 0.35 -0.51 4.01 3.86 2otuB1 GLY 10 HA3 -0.02 0.13 0.50 -0.51 4.01 4.11 2otuB1 LEU 11 H -0.01 0.15 0.18 -0.55 8.37 8.14 2otuB1 LEU 11 HA -0.01 0.19 0.83 -0.75 4.35 4.62 2otuB1 LEU 11 HB2 -0.01 -0.01 0.17 -0.04 1.64 1.75 2otuB1 LEU 11 HB3 -0.00 0.06 0.07 -0.04 1.64 1.72 2otuB1 LEU 11 HG -0.00 -0.04 0.09 -0.04 1.64 1.64 2otuB1 LEU 11 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 2otuB1 LEU 11 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2otuB1 VAL 12 H -0.01 0.79 0.45 -0.55 8.24 8.92 2otuB1 VAL 12 HA -0.02 0.16 0.82 -0.75 4.13 4.33 2otuB1 VAL 12 HB -0.03 -0.07 0.03 -0.04 2.12 2.01 2otuB1 VAL 12 HG13 -0.05 0.00 -0.34 -0.04 0.97 0.55 2otuB1 VAL 12 HG23 -0.03 -0.00 -0.27 -0.04 0.95 0.61 2otuB1 GLN 13 H -0.01 0.14 0.14 -0.55 8.47 8.19 2otuB1 GLN 13 HA -0.00 0.31 0.97 -0.75 4.36 4.89 2otuB1 GLN 13 HB2 -0.01 -0.00 -0.06 -0.04 2.15 2.04 2otuB1 GLN 13 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2otuB1 GLN 13 HG2 -0.00 0.08 -0.02 -0.04 2.40 2.41 2otuB1 GLN 13 HG3 -0.01 -0.08 -0.04 -0.04 2.39 2.22 2otuB1 GLN 13 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 2otuB1 GLN 13 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.63 2otuB1 PRO 14 HA 0.01 0.10 0.15 -0.51 4.44 4.19 2otuB1 PRO 14 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 2otuB1 PRO 14 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 2otuB1 PRO 14 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 2otuB1 PRO 14 HG3 0.01 -0.01 -0.19 -0.04 2.03 1.80 2otuB1 PRO 14 HD2 0.00 0.10 0.02 -0.04 3.68 3.77 2otuB1 PRO 14 HD3 0.00 0.14 -0.30 -0.04 3.65 3.45 2otuB1 GLY 15 H 0.01 0.73 0.17 -0.55 8.43 8.80 2otuB1 GLY 15 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 2otuB1 GLY 15 HA3 -0.00 0.10 0.57 -0.51 4.01 4.17 2otuB1 GLY 16 H -0.01 0.40 -0.41 -0.55 8.43 7.88 2otuB1 GLY 16 HA2 -0.02 0.13 0.56 -0.51 4.01 4.17 2otuB1 GLY 16 HA3 -0.02 0.00 0.34 -0.51 4.01 3.83 2otuB1 SER 17 H -0.04 0.27 0.24 -0.55 8.46 8.39 2otuB1 SER 17 HA -0.07 0.29 0.74 -0.75 4.49 4.70 2otuB1 SER 17 HB2 -0.07 0.08 0.12 -0.04 3.95 4.03 2otuB1 SER 17 HB3 -0.04 -0.06 -0.08 -0.04 3.93 3.71 2otuB1 LEU 18 H -0.14 0.67 0.39 -0.55 8.37 8.74 2otuB1 LEU 18 HA -0.09 0.07 0.48 -0.75 4.35 4.05 2otuB1 LEU 18 HB2 -0.11 0.06 0.13 -0.04 1.64 1.68 2otuB1 LEU 18 HB3 -0.10 0.07 -0.20 -0.04 1.64 1.37 2otuB1 LEU 18 HG -0.24 -0.01 -0.38 -0.04 1.64 0.97 2otuB1 LEU 18 HD13 -0.14 0.06 -0.13 -0.04 0.93 0.69 2otuB1 LEU 18 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.48 2otuB1 LYS 19 H -0.10 0.25 0.17 -0.55 8.42 8.18 2otuB1 LYS 19 HA -0.20 0.28 1.18 -0.75 4.32 4.83 2otuB1 LYS 19 HB2 -0.10 -0.04 -0.10 -0.04 1.87 1.59 2otuB1 LYS 19 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.76 2otuB1 LYS 19 HG2 0.03 0.09 -0.24 -0.04 1.46 1.30 2otuB1 LYS 19 HG3 -0.07 -0.01 -0.22 -0.04 1.46 1.11 2otuB1 LYS 19 HD2 -0.11 -0.02 -0.09 -0.04 1.69 1.44 2otuB1 LYS 19 HD3 -0.13 -0.01 -0.10 -0.04 1.68 1.40 2otuB1 LYS 19 HE2 -0.41 0.01 -0.14 -0.04 2.99 2.41 2otuB1 LYS 19 HE3 -0.10 -0.01 -0.15 -0.04 2.99 2.69 2otuB1 LEU 20 H -0.29 0.59 0.30 -0.55 8.37 8.43 2otuB1 LEU 20 HA -0.07 0.21 0.92 -0.75 4.35 4.65 2otuB1 LEU 20 HB2 -0.72 -0.09 0.02 -0.04 1.64 0.82 2otuB1 LEU 20 HB3 -0.17 0.05 0.09 -0.04 1.64 1.57 2otuB1 LEU 20 HG -0.57 0.05 -0.06 -0.04 1.64 1.02 2otuB1 LEU 20 HD13 -0.77 -0.01 -0.11 -0.04 0.93 0.01 2otuB1 LEU 20 HD23 -0.24 -0.00 -0.35 -0.04 0.89 0.26 2otuB1 SER 21 H 0.12 0.58 0.40 -0.55 8.46 9.01 2otuB1 SER 21 HA 0.15 0.31 1.03 -0.75 4.49 5.23 2otuB1 SER 21 HB2 0.09 -0.05 0.01 -0.04 3.95 3.95 2otuB1 SER 21 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2otuB1 CYS 22 H -0.08 0.48 0.27 -0.55 8.50 8.62 2otuB1 CYS 22 HA 0.04 0.23 0.74 -0.75 4.58 4.84 2otuB1 CYS 22 HB2 -0.15 -0.01 -0.16 -0.04 2.97 2.61 2otuB1 CYS 22 HB3 -0.14 -0.02 0.08 -0.04 2.97 2.84 2otuB1 ALA 23 H -0.04 0.58 0.27 -0.55 8.40 8.66 2otuB1 ALA 23 HA -0.21 0.23 0.91 -0.75 4.34 4.51 2otuB1 ALA 23 HB3 -0.08 0.00 0.13 -0.04 1.41 1.42 2otuB1 ALA 24 H -0.40 0.71 0.45 -0.55 8.40 8.61 2otuB1 ALA 24 HA -0.07 0.31 1.12 -0.75 4.34 4.94 2otuB1 ALA 24 HB3 -0.31 -0.03 0.03 -0.04 1.41 1.05 2otuB1 SER 25 H -0.06 0.58 0.43 -0.55 8.46 8.86 2otuB1 SER 25 HA -0.27 0.07 0.62 -0.75 4.49 4.15 2otuB1 SER 25 HB2 -0.09 -0.06 0.16 -0.04 3.95 3.92 2otuB1 SER 25 HB3 -0.12 0.13 -0.12 -0.04 3.93 3.78 2otuB1 GLY 26 H -0.08 0.14 0.18 -0.55 8.43 8.12 2otuB1 GLY 26 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2otuB1 GLY 26 HA3 0.06 0.42 0.63 -0.51 4.01 4.61 2otuB1 PHE 27 H -0.26 0.15 -0.23 -0.55 8.34 7.45 2otuB1 PHE 27 HA -0.02 0.13 0.45 -0.75 4.62 4.43 2otuB1 PHE 27 HB2 -0.11 -0.06 0.01 -0.04 3.15 2.96 2otuB1 PHE 27 HB3 -0.19 0.16 -0.25 -0.04 3.06 2.74 2otuB1 PHE 27 HD2 -0.12 0.07 -0.42 -0.04 7.28 6.77 2otuB1 PHE 27 HE2 -0.02 0.08 -0.10 -0.04 7.38 7.30 2otuB1 PHE 27 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 2otuB1 THR 28 H 0.29 0.20 0.04 -0.55 8.28 8.27 2otuB1 THR 28 HA 0.03 0.12 0.61 -0.75 4.39 4.39 2otuB1 THR 28 HB 0.20 0.02 0.19 -0.04 4.32 4.68 2otuB1 THR 28 HG23 0.06 -0.03 -0.05 -0.04 1.22 1.16 2otuB1 PHE 29 H -0.06 0.35 0.16 -0.55 8.34 8.24 2otuB1 PHE 29 HA 0.04 0.07 0.24 -0.75 4.62 4.22 2otuB1 PHE 29 HB2 -0.36 0.10 0.12 -0.04 3.15 2.96 2otuB1 PHE 29 HB3 -0.12 -0.03 0.16 -0.04 3.06 3.03 2otuB1 PHE 29 HD2 -0.06 -0.02 -0.05 -0.04 7.28 7.11 2otuB1 PHE 29 HE2 -0.01 -0.03 -0.23 -0.04 7.38 7.07 2otuB1 PHE 29 HZ -0.06 -0.00 -0.38 -0.04 7.32 6.83 2otuB1 ARG 30 H 0.10 0.08 -0.12 -0.55 8.46 7.96 2otuB1 ARG 30 HA -0.14 0.22 0.39 -0.75 4.34 4.05 2otuB1 ARG 30 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 2otuB1 ARG 30 HB3 0.05 -0.03 0.10 -0.04 1.80 1.88 2otuB1 ARG 30 HG2 0.03 -0.07 -0.08 -0.04 1.67 1.51 2otuB1 ARG 30 HG3 -0.00 0.04 -0.32 -0.04 1.67 1.34 2otuB1 ARG 30 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 2otuB1 ARG 30 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 2otuB1 ASP 31 H 0.09 0.43 -0.50 -0.55 8.40 7.88 2otuB1 ASP 31 HA -0.11 0.10 0.72 -0.75 4.63 4.58 2otuB1 ASP 31 HB2 0.02 0.16 0.08 -0.04 2.71 2.93 2otuB1 ASP 31 HB3 -0.30 -0.05 0.11 -0.04 2.70 2.42 2otuB1 TYR 32 H 0.08 0.52 -0.08 -0.55 8.29 8.27 2otuB1 TYR 32 HA -0.17 0.17 1.25 -0.75 4.56 5.05 2otuB1 TYR 32 HB2 0.04 0.03 0.02 -0.04 3.06 3.12 2otuB1 TYR 32 HB3 -0.07 0.14 0.03 -0.04 2.98 3.04 2otuB1 TYR 32 HD2 0.04 0.07 -0.06 -0.04 7.15 7.16 2otuB1 TYR 32 HE2 0.01 -0.07 -0.01 -0.04 6.85 6.73 2otuB1 TYR 33 H -0.04 0.08 0.19 -0.55 8.29 7.96 2otuB1 TYR 33 HA -0.33 0.07 0.51 -0.75 4.56 4.06 2otuB1 TYR 33 HB2 -0.03 -0.04 0.08 -0.04 3.06 3.04 2otuB1 TYR 33 HB3 -0.36 0.07 0.03 -0.04 2.98 2.68 2otuB1 TYR 33 HD2 -0.05 -0.03 -0.01 -0.04 7.15 7.02 2otuB1 TYR 33 HE2 -0.02 -0.04 0.01 -0.04 6.85 6.77 2otuB1 MET 34 H -0.51 0.57 0.35 -0.55 8.47 8.34 2otuB1 MET 34 HA -0.09 0.26 1.00 -0.75 4.52 4.93 2otuB1 MET 34 HB2 -0.21 -0.02 0.02 -0.04 2.15 1.90 2otuB1 MET 34 HB3 -0.13 -0.03 0.04 -0.04 2.03 1.88 2otuB1 MET 34 HG2 -0.24 0.16 -0.42 -0.04 2.63 2.09 2otuB1 MET 34 HG3 -0.11 -0.07 -0.12 -0.04 2.56 2.22 2otuB1 MET 34 HE3 0.12 -0.01 -0.11 -0.04 2.10 2.06 2otuB1 TYR 35 H 0.04 0.48 0.35 -0.55 8.29 8.62 2otuB1 TYR 35 HA 0.21 0.25 1.05 -0.75 4.56 5.31 2otuB1 TYR 35 HB2 0.27 -0.07 -0.13 -0.04 3.06 3.09 2otuB1 TYR 35 HB3 0.64 0.04 0.07 -0.04 2.98 3.69 2otuB1 TYR 35 HD2 0.49 0.11 -0.17 -0.04 7.15 7.54 2otuB1 TYR 35 HE2 -0.34 -0.02 -0.12 -0.04 6.85 6.33 2otuB1 TRP 36 H 0.53 0.49 0.36 -0.55 7.97 8.80 2otuB1 TRP 36 HA 0.16 0.36 1.01 -0.75 4.62 5.40 2otuB1 TRP 36 HB2 0.16 -0.08 0.05 -0.04 3.23 3.32 2otuB1 TRP 36 HB3 0.20 0.02 -0.07 -0.04 3.23 3.35 2otuB1 TRP 36 HD1 0.11 -0.03 -0.22 -0.04 7.22 7.04 2otuB1 TRP 36 HE1 0.07 0.18 -0.42 -0.04 10.20 9.99 2otuB1 TRP 36 HE3 0.21 0.08 -0.30 -0.04 7.59 7.53 2otuB1 TRP 36 HZ2 0.01 0.06 -0.58 -0.04 7.44 6.89 2otuB1 TRP 36 HZ3 0.11 -0.00 -0.34 -0.04 7.13 6.86 2otuB1 TRP 36 HH2 0.03 0.09 -0.35 -0.04 7.19 6.91 2otuB1 VAL 37 H 0.32 0.79 0.34 -0.55 8.24 9.14 2otuB1 VAL 37 HA 0.14 0.06 0.96 -0.75 4.13 4.54 2otuB1 VAL 37 HB -0.16 0.01 -0.05 -0.04 2.12 1.87 2otuB1 VAL 37 HG13 0.12 0.01 -0.23 -0.04 0.97 0.83 2otuB1 VAL 37 HG23 -0.80 -0.03 -0.26 -0.04 0.95 -0.19 2otuB1 ARG 38 H 0.09 0.66 0.33 -0.55 8.46 8.98 2otuB1 ARG 38 HA -0.00 0.32 1.23 -0.75 4.34 5.13 2otuB1 ARG 38 HB2 -0.68 0.05 -0.08 -0.04 1.90 1.14 2otuB1 ARG 38 HB3 -0.66 -0.07 -0.15 -0.04 1.80 0.88 2otuB1 ARG 38 HG2 -0.02 0.06 -0.00 -0.04 1.67 1.66 2otuB1 ARG 38 HG3 -0.08 -0.03 -0.25 -0.04 1.67 1.28 2otuB1 ARG 38 HD2 -0.18 0.10 -0.20 -0.04 3.22 2.90 2otuB1 ARG 38 HD3 0.03 -0.04 -0.15 -0.04 3.22 3.03 2otuB1 GLN 39 H -0.03 0.60 0.29 -0.55 8.47 8.78 2otuB1 GLN 39 HA 0.07 0.35 0.95 -0.75 4.36 4.98 2otuB1 GLN 39 HB2 0.24 -0.03 -0.15 -0.04 2.15 2.17 2otuB1 GLN 39 HB3 0.19 -0.07 0.11 -0.04 2.02 2.20 2otuB1 GLN 39 HG2 0.06 0.10 -0.24 -0.04 2.40 2.28 2otuB1 GLN 39 HG3 0.06 0.05 -0.42 -0.04 2.39 2.05 2otuB1 GLN 39 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.83 2otuB1 GLN 39 HE22 0.01 0.31 -0.06 -0.04 7.69 7.91 2otuB1 THR 40 H 0.03 0.53 0.18 -0.55 8.28 8.46 2otuB1 THR 40 HA 0.01 0.28 0.61 -0.75 4.39 4.53 2otuB1 THR 40 HB 0.02 0.08 0.19 -0.04 4.32 4.57 2otuB1 THR 40 HG23 0.02 0.07 0.00 -0.04 1.22 1.27 2otuB1 PRO 41 HA 0.02 0.11 0.44 -0.51 4.44 4.51 2otuB1 PRO 41 HB2 0.02 -0.00 0.05 -0.04 2.28 2.31 2otuB1 PRO 41 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2otuB1 PRO 41 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 2otuB1 PRO 41 HG3 0.03 0.03 0.01 -0.04 2.03 2.05 2otuB1 PRO 41 HD2 0.03 0.07 0.23 -0.04 3.68 3.97 2otuB1 PRO 41 HD3 0.03 0.41 0.23 -0.04 3.65 4.28 2otuB1 GLU 42 H 0.02 0.08 -0.34 -0.55 8.60 7.81 2otuB1 GLU 42 HA 0.01 0.17 0.57 -0.75 4.29 4.29 2otuB1 GLU 42 HB2 0.02 -0.06 0.02 -0.04 2.09 2.03 2otuB1 GLU 42 HB3 0.01 0.03 0.14 -0.04 1.99 2.14 2otuB1 GLU 42 HG2 0.01 0.01 0.01 -0.04 2.34 2.34 2otuB1 GLU 42 HG3 0.01 0.05 -0.03 -0.04 2.34 2.33 2otuB1 LYS 43 H 0.02 0.51 -0.68 -0.55 8.42 7.72 2otuB1 LYS 43 HA 0.03 0.11 0.18 -0.75 4.32 3.88 2otuB1 LYS 43 HB2 0.01 0.19 0.12 -0.04 1.87 2.15 2otuB1 LYS 43 HB3 0.00 -0.06 0.13 -0.04 1.79 1.82 2otuB1 LYS 43 HG2 0.01 0.05 -0.43 -0.04 1.46 1.05 2otuB1 LYS 43 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 2otuB1 LYS 43 HD2 0.02 0.03 -0.04 -0.04 1.69 1.67 2otuB1 LYS 43 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 2otuB1 LYS 43 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2otuB1 LYS 43 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 2otuB1 ARG 44 H 0.02 -0.05 -0.34 -0.55 8.46 7.54 2otuB1 ARG 44 HA 0.03 0.12 0.59 -0.75 4.34 4.32 2otuB1 ARG 44 HB2 0.03 -0.10 0.04 -0.04 1.90 1.82 2otuB1 ARG 44 HB3 0.03 0.08 -0.04 -0.04 1.80 1.83 2otuB1 ARG 44 HG2 0.02 0.05 -0.03 -0.04 1.67 1.67 2otuB1 ARG 44 HG3 0.02 0.01 -0.10 -0.04 1.67 1.56 2otuB1 ARG 44 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.14 2otuB1 ARG 44 HD3 0.03 0.02 -0.01 -0.04 3.22 3.21 2otuB1 LEU 45 H 0.05 0.13 0.21 -0.55 8.37 8.21 2otuB1 LEU 45 HA 0.09 0.33 0.94 -0.75 4.35 4.95 2otuB1 LEU 45 HB2 0.09 -0.05 0.11 -0.04 1.64 1.75 2otuB1 LEU 45 HB3 0.15 -0.03 -0.04 -0.04 1.64 1.68 2otuB1 LEU 45 HG 0.02 0.08 -0.05 -0.04 1.64 1.64 2otuB1 LEU 45 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2otuB1 LEU 45 HD23 0.10 0.01 -0.15 -0.04 0.89 0.82 2otuB1 GLU 46 H 0.11 0.65 0.30 -0.55 8.60 9.11 2otuB1 GLU 46 HA 0.16 0.08 0.78 -0.75 4.29 4.55 2otuB1 GLU 46 HB2 0.07 0.04 -0.18 -0.04 2.09 1.98 2otuB1 GLU 46 HB3 0.06 -0.00 -0.02 -0.04 1.99 1.99 2otuB1 GLU 46 HG2 0.08 0.16 -0.40 -0.04 2.34 2.14 2otuB1 GLU 46 HG3 0.12 -0.05 0.03 -0.04 2.34 2.40 2otuB1 TRP 47 H 0.39 0.13 0.12 -0.55 7.97 8.07 2otuB1 TRP 47 HA 0.11 0.06 0.66 -0.75 4.62 4.70 2otuB1 TRP 47 HB2 0.32 0.00 0.07 -0.04 3.23 3.59 2otuB1 TRP 47 HB3 0.21 -0.02 0.13 -0.04 3.23 3.51 2otuB1 TRP 47 HD1 0.57 0.03 0.01 -0.04 7.22 7.80 2otuB1 TRP 47 HE1 0.74 0.19 -0.38 -0.04 10.20 10.72 2otuB1 TRP 47 HE3 0.21 -0.03 -0.08 -0.04 7.59 7.65 2otuB1 TRP 47 HZ2 0.37 0.01 -0.29 -0.04 7.44 7.50 2otuB1 TRP 47 HZ3 0.20 -0.03 -0.23 -0.04 7.13 7.03 2otuB1 TRP 47 HH2 0.25 -0.04 -0.41 -0.04 7.19 6.94 2otuB1 VAL 48 H -0.10 0.58 0.46 -0.55 8.24 8.63 2otuB1 VAL 48 HA -0.26 0.13 0.89 -0.75 4.13 4.14 2otuB1 VAL 48 HB 0.25 0.01 -0.14 -0.04 2.12 2.20 2otuB1 VAL 48 HG13 0.37 -0.01 -0.17 -0.04 0.97 1.12 2otuB1 VAL 48 HG23 0.12 0.02 -0.17 -0.04 0.95 0.88 2otuB1 ALA 49 H -0.16 0.33 0.36 -0.55 8.40 8.38 2otuB1 ALA 49 HA -0.23 0.28 0.72 -0.75 4.34 4.35 2otuB1 ALA 49 HB3 0.27 0.03 -0.06 -0.04 1.41 1.60 2otuB1 PHE 50 H 0.20 0.50 0.40 -0.55 8.34 8.88 2otuB1 PHE 50 HA 0.10 0.28 1.02 -0.75 4.62 5.27 2otuB1 PHE 50 HB2 0.47 0.01 -0.05 -0.04 3.15 3.53 2otuB1 PHE 50 HB3 0.51 -0.05 0.07 -0.04 3.06 3.55 2otuB1 PHE 50 HD2 -0.33 -0.05 -0.22 -0.04 7.28 6.65 2otuB1 PHE 50 HE2 -0.59 -0.04 -0.20 -0.04 7.38 6.51 2otuB1 PHE 50 HZ -1.08 -0.07 -0.12 -0.04 7.32 6.02 2otuB1 ILE 51 H -1.00 0.61 0.34 -0.55 8.25 7.64 2otuB1 ILE 51 HA -0.59 0.33 0.91 -0.75 4.18 4.07 2otuB1 ILE 51 HB -0.16 -0.00 -0.15 -0.04 1.89 1.54 2otuB1 ILE 51 HG12 -0.22 0.11 -0.07 -0.04 1.49 1.27 2otuB1 ILE 51 HG13 -0.20 0.10 0.07 -0.04 1.21 1.15 2otuB1 ILE 51 HG23 -0.22 0.03 -0.08 -0.04 0.93 0.62 2otuB1 ILE 51 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.68 2otuB1 SER 52 H -0.51 0.46 0.22 -0.55 8.46 8.08 2otuB1 SER 52 HA -0.64 0.10 0.54 -0.75 4.49 3.74 2otuB1 SER 52 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 2otuB1 SER 52 HB3 -0.13 0.10 0.12 -0.04 3.93 3.97 2otuB1 ASN 53 H 0.22 0.11 0.04 -0.55 8.53 8.36 2otuB1 ASN 53 HA -0.12 0.38 0.20 -0.75 4.76 4.46 2otuB1 ASN 53 HB2 -0.08 0.48 -0.15 -0.04 2.88 3.10 2otuB1 ASN 53 HB3 -0.04 -0.05 -0.41 -0.04 2.79 2.24 2otuB1 ASN 53 HD21 -0.02 -0.08 -0.00 -0.04 7.03 6.88 2otuB1 ASN 53 HD22 -0.05 0.29 0.01 -0.04 7.74 7.96 2otuB1 GLY 54 H -0.03 -0.04 -0.15 -0.55 8.43 7.67 2otuB1 GLY 54 HA2 -0.04 0.22 0.76 -0.51 4.01 4.44 2otuB1 GLY 54 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.79 2otuB1 GLY 55 H -0.10 0.33 -0.48 -0.55 8.43 7.64 2otuB1 GLY 55 HA2 -0.09 0.09 0.22 -0.51 4.01 3.72 2otuB1 GLY 55 HA3 -0.03 0.14 0.51 -0.51 4.01 4.12 2otuB1 GLY 56 H -0.05 -0.10 -0.31 -0.55 8.43 7.43 2otuB1 GLY 56 HA2 -0.02 0.13 0.30 -0.51 4.01 3.91 2otuB1 GLY 56 HA3 -0.02 -0.03 0.24 -0.51 4.01 3.69 2otuB1 SER 57 H -0.09 -0.06 -0.06 -0.55 8.46 7.71 2otuB1 SER 57 HA -0.10 0.28 0.99 -0.75 4.49 4.90 2otuB1 SER 57 HB2 0.07 -0.12 0.01 -0.04 3.95 3.87 2otuB1 SER 57 HB3 -0.13 0.09 -0.01 -0.04 3.93 3.84 2otuB1 THR 58 H -0.25 0.29 0.22 -0.55 8.28 8.00 2otuB1 THR 58 HA -0.09 0.33 0.93 -0.75 4.39 4.81 2otuB1 THR 58 HB -0.26 0.02 0.15 -0.04 4.32 4.19 2otuB1 THR 58 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.07 2otuB1 TYR 59 H 0.06 0.43 0.36 -0.55 8.29 8.59 2otuB1 TYR 59 HA 0.13 0.16 0.78 -0.75 4.56 4.88 2otuB1 TYR 59 HB2 0.37 -0.07 -0.03 -0.04 3.06 3.29 2otuB1 TYR 59 HB3 0.41 0.02 -0.02 -0.04 2.98 3.35 2otuB1 TYR 59 HD2 -0.09 -0.02 -0.08 -0.04 7.15 6.92 2otuB1 TYR 59 HE2 -0.09 -0.02 -0.06 -0.04 6.85 6.64 2otuB1 TYR 60 H 0.43 0.27 0.20 -0.55 8.29 8.65 2otuB1 TYR 60 HA -0.26 0.21 0.76 -0.75 4.56 4.52 2otuB1 TYR 60 HB2 0.04 -0.08 -0.00 -0.04 3.06 2.98 2otuB1 TYR 60 HB3 -0.07 0.09 0.08 -0.04 2.98 3.03 2otuB1 TYR 60 HD2 0.07 0.05 -0.01 -0.04 7.15 7.21 2otuB1 TYR 60 HE2 0.08 -0.07 -0.11 -0.04 6.85 6.71 2otuB1 PRO 61 HA 0.24 0.11 0.58 -0.51 4.44 4.86 2otuB1 PRO 61 HB2 0.08 -0.10 0.11 -0.04 2.28 2.34 2otuB1 PRO 61 HB3 0.20 0.08 0.10 -0.04 2.02 2.36 2otuB1 PRO 61 HG2 -0.09 -0.20 0.06 -0.04 2.03 1.76 2otuB1 PRO 61 HG3 -0.17 0.35 0.18 -0.04 2.03 2.35 2otuB1 PRO 61 HD2 -0.24 0.38 0.26 -0.04 3.68 4.05 2otuB1 PRO 61 HD3 -1.23 0.10 -0.08 -0.04 3.65 2.40 2otuB1 ASP 62 H 0.10 0.17 0.18 -0.55 8.40 8.30 2otuB1 ASP 62 HA 0.04 0.09 0.40 -0.75 4.63 4.41 2otuB1 ASP 62 HB2 0.05 -0.02 0.15 -0.04 2.71 2.84 2otuB1 ASP 62 HB3 0.02 0.05 0.02 -0.04 2.70 2.75 2otuB1 THR 63 H -0.00 0.06 -0.25 -0.55 8.28 7.53 2otuB1 THR 63 HA -0.05 0.08 0.34 -0.75 4.39 4.00 2otuB1 THR 63 HB -0.07 0.04 -0.00 -0.04 4.32 4.25 2otuB1 THR 63 HG23 0.00 -0.01 0.02 -0.04 1.22 1.19 2otuB1 VAL 64 H -0.13 0.27 -0.33 -0.55 8.24 7.50 2otuB1 VAL 64 HA -0.43 0.25 0.98 -0.75 4.13 4.18 2otuB1 VAL 64 HB -1.33 -0.05 0.10 -0.04 2.12 0.80 2otuB1 VAL 64 HG13 -0.47 -0.01 -0.25 -0.04 0.97 0.19 2otuB1 VAL 64 HG23 -0.10 0.02 -0.05 -0.04 0.95 0.78 2otuB1 LYS 65 H -0.10 0.23 -0.01 -0.55 8.42 7.99 2otuB1 LYS 65 HA -0.28 0.06 0.29 -0.75 4.32 3.64 2otuB1 LYS 65 HB2 0.03 0.08 -0.02 -0.04 1.87 1.92 2otuB1 LYS 65 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.76 2otuB1 LYS 65 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.28 2otuB1 LYS 65 HG3 -0.03 0.03 -0.02 -0.04 1.46 1.40 2otuB1 LYS 65 HD2 0.18 -0.02 -0.00 -0.04 1.69 1.81 2otuB1 LYS 65 HD3 0.23 0.06 -0.05 -0.04 1.68 1.89 2otuB1 LYS 65 HE2 0.08 -0.03 -0.06 -0.04 2.99 2.93 2otuB1 LYS 65 HE3 0.07 -0.01 -0.02 -0.04 2.99 3.00 2otuB1 GLY 66 H -0.11 0.11 -0.11 -0.55 8.43 7.77 2otuB1 GLY 66 HA2 -0.10 0.15 0.61 -0.51 4.01 4.16 2otuB1 GLY 66 HA3 -0.07 -0.04 0.32 -0.51 4.01 3.71 2otuB1 ARG 67 H -0.18 0.43 -0.37 -0.55 8.46 7.79 2otuB1 ARG 67 HA -0.01 0.16 0.96 -0.75 4.34 4.69 2otuB1 ARG 67 HB2 -0.22 -0.01 0.06 -0.04 1.90 1.69 2otuB1 ARG 67 HB3 0.05 0.27 0.03 -0.04 1.80 2.10 2otuB1 ARG 67 HG2 -0.04 0.02 -0.22 -0.04 1.67 1.38 2otuB1 ARG 67 HG3 -0.10 -0.18 -0.28 -0.04 1.67 1.06 2otuB1 ARG 67 HD2 -0.03 0.28 0.03 -0.04 3.22 3.46 2otuB1 ARG 67 HD3 -0.06 -0.09 -0.04 -0.04 3.22 2.99 2otuB1 PHE 68 H -0.10 0.50 0.20 -0.55 8.34 8.39 2otuB1 PHE 68 HA -0.12 0.31 1.02 -0.75 4.62 5.07 2otuB1 PHE 68 HB2 -0.12 0.02 0.05 -0.04 3.15 3.05 2otuB1 PHE 68 HB3 -0.05 -0.05 -0.08 -0.04 3.06 2.84 2otuB1 PHE 68 HD2 -0.04 0.01 -0.36 -0.04 7.28 6.85 2otuB1 PHE 68 HE2 0.07 0.01 -0.13 -0.04 7.38 7.29 2otuB1 PHE 68 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 2otuB1 THR 69 H -0.00 0.55 0.27 -0.55 8.28 8.55 2otuB1 THR 69 HA 0.12 0.19 0.89 -0.75 4.39 4.83 2otuB1 THR 69 HB 0.01 -0.11 0.08 -0.04 4.32 4.26 2otuB1 THR 69 HG23 0.09 0.01 -0.15 -0.04 1.22 1.12 2otuB1 ILE 70 H 0.47 0.19 0.12 -0.55 8.25 8.48 2otuB1 ILE 70 HA 0.23 0.27 0.92 -0.75 4.18 4.85 2otuB1 ILE 70 HB 0.32 -0.05 -0.02 -0.04 1.89 2.10 2otuB1 ILE 70 HG12 0.18 0.01 -0.20 -0.04 1.49 1.44 2otuB1 ILE 70 HG13 0.53 0.18 0.06 -0.04 1.21 1.94 2otuB1 ILE 70 HG23 0.03 0.01 -0.02 -0.04 0.93 0.90 2otuB1 ILE 70 HD13 0.22 -0.04 -0.37 -0.04 0.88 0.64 2otuB1 SER 71 H 0.28 0.50 0.29 -0.55 8.46 8.98 2otuB1 SER 71 HA 0.11 0.17 0.65 -0.75 4.49 4.66 2otuB1 SER 71 HB2 0.12 -0.01 0.07 -0.04 3.95 4.09 2otuB1 SER 71 HB3 0.10 0.07 -0.25 -0.04 3.93 3.81 2otuB1 ARG 72 H 0.15 0.30 0.19 -0.55 8.46 8.56 2otuB1 ARG 72 HA 0.28 0.18 0.76 -0.75 4.34 4.81 2otuB1 ARG 72 HB2 0.29 0.05 -0.01 -0.04 1.90 2.19 2otuB1 ARG 72 HB3 0.13 0.04 -0.18 -0.04 1.80 1.74 2otuB1 ARG 72 HG2 0.04 -0.07 -0.06 -0.04 1.67 1.54 2otuB1 ARG 72 HG3 0.07 -0.08 -0.24 -0.04 1.67 1.37 2otuB1 ARG 72 HD2 -0.12 -0.02 -0.17 -0.04 3.22 2.87 2otuB1 ARG 72 HD3 -0.11 -0.03 -0.24 -0.04 3.22 2.80 2otuB1 ASP 73 H 0.23 0.69 0.17 -0.55 8.40 8.95 2otuB1 ASP 73 HA 0.14 0.17 0.86 -0.75 4.63 5.05 2otuB1 ASP 73 HB2 0.25 0.09 -0.02 -0.04 2.71 2.99 2otuB1 ASP 73 HB3 0.22 0.01 0.18 -0.04 2.70 3.07 2otuB1 ASN 74 H 0.13 0.29 0.03 -0.55 8.53 8.43 2otuB1 ASN 74 HA 0.40 0.09 0.45 -0.75 4.76 4.93 2otuB1 ASN 74 HB2 0.08 0.02 0.11 -0.04 2.88 3.05 2otuB1 ASN 74 HB3 0.12 -0.02 0.06 -0.04 2.79 2.91 2otuB1 ASN 74 HD21 -0.05 0.49 0.22 -0.04 7.03 7.64 2otuB1 ASN 74 HD22 0.01 -0.08 0.08 -0.04 7.74 7.71 2otuB1 ALA 75 H 0.07 0.08 -0.17 -0.55 8.40 7.83 2otuB1 ALA 75 HA 0.02 0.11 0.45 -0.75 4.34 4.17 2otuB1 ALA 75 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2otuB1 LYS 76 H 0.03 0.12 -0.35 -0.55 8.42 7.67 2otuB1 LYS 76 HA -0.04 0.20 0.76 -0.75 4.32 4.49 2otuB1 LYS 76 HB2 0.03 0.01 0.06 -0.04 1.87 1.93 2otuB1 LYS 76 HB3 -0.01 0.03 0.09 -0.04 1.79 1.85 2otuB1 LYS 76 HG2 0.01 0.06 -0.05 -0.04 1.46 1.44 2otuB1 LYS 76 HG3 0.04 -0.11 -0.09 -0.04 1.46 1.25 2otuB1 LYS 76 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.73 2otuB1 LYS 76 HD3 0.08 0.03 -0.02 -0.04 1.68 1.72 2otuB1 LYS 76 HE2 0.03 0.02 -0.03 -0.04 2.99 2.96 2otuB1 LYS 76 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 2otuB1 ASN 77 H -0.08 0.17 -0.32 -0.55 8.53 7.76 2otuB1 ASN 77 HA -0.76 -0.05 0.35 -0.75 4.76 3.55 2otuB1 ASN 77 HB2 -0.29 0.19 0.01 -0.04 2.88 2.75 2otuB1 ASN 77 HB3 -0.54 0.05 0.34 -0.04 2.79 2.59 2otuB1 ASN 77 HD21 -0.09 -0.05 -0.01 -0.04 7.03 6.85 2otuB1 ASN 77 HD22 -0.13 0.05 -0.15 -0.04 7.74 7.47 2otuB1 THR 78 H -0.27 0.30 -0.05 -0.55 8.28 7.72 2otuB1 THR 78 HA -0.45 0.37 1.17 -0.75 4.39 4.74 2otuB1 THR 78 HB -0.21 -0.13 -0.03 -0.04 4.32 3.91 2otuB1 THR 78 HG23 -0.64 -0.00 -0.16 -0.04 1.22 0.38 2otuB1 LEU 79 H -0.25 0.62 0.38 -0.55 8.37 8.57 2otuB1 LEU 79 HA 0.09 0.17 0.96 -0.75 4.35 4.82 2otuB1 LEU 79 HB2 0.19 -0.00 -0.01 -0.04 1.64 1.77 2otuB1 LEU 79 HB3 -0.08 -0.06 0.09 -0.04 1.64 1.55 2otuB1 LEU 79 HG 0.40 0.08 -0.18 -0.04 1.64 1.89 2otuB1 LEU 79 HD13 0.10 0.04 -0.04 -0.04 0.93 0.99 2otuB1 LEU 79 HD23 -0.66 -0.03 -0.15 -0.04 0.89 0.01 2otuB1 TYR 80 H 0.34 0.69 0.35 -0.55 8.29 9.12 2otuB1 TYR 80 HA 0.31 0.32 1.03 -0.75 4.56 5.45 2otuB1 TYR 80 HB2 0.10 -0.08 -0.09 -0.04 3.06 2.94 2otuB1 TYR 80 HB3 0.04 0.04 -0.01 -0.04 2.98 3.00 2otuB1 TYR 80 HD2 0.07 0.06 -0.27 -0.04 7.15 6.97 2otuB1 TYR 80 HE2 0.04 -0.04 -0.17 -0.04 6.85 6.64 2otuB1 LEU 81 H -0.03 0.53 0.16 -0.55 8.37 8.48 2otuB1 LEU 81 HA -0.15 0.25 0.80 -0.75 4.35 4.50 2otuB1 LEU 81 HB2 -2.05 0.01 -0.19 -0.04 1.64 -0.63 2otuB1 LEU 81 HB3 -1.22 -0.09 0.06 -0.04 1.64 0.34 2otuB1 LEU 81 HG -0.70 0.06 -0.41 -0.04 1.64 0.55 2otuB1 LEU 81 HD13 -0.11 0.02 -0.22 -0.04 0.93 0.58 2otuB1 LEU 81 HD23 -0.75 -0.02 -0.17 -0.04 0.89 -0.09 2otuB1 GLN 82 H -0.09 0.75 0.26 -0.55 8.47 8.84 2otuB1 GLN 82 HA -0.18 0.08 0.81 -0.75 4.36 4.32 2otuB1 GLN 82 HB2 -0.07 -0.03 0.05 -0.04 2.15 2.06 2otuB1 GLN 82 HB3 -0.06 0.01 0.20 -0.04 2.02 2.14 2otuB1 GLN 82 HG2 -0.06 -0.01 -0.08 -0.04 2.40 2.21 2otuB1 GLN 82 HG3 -0.08 0.03 -0.31 -0.04 2.39 1.99 2otuB1 GLN 82 HE21 -0.09 -0.07 -0.20 -0.04 6.97 6.57 2otuB1 GLN 82 HE22 -0.09 0.02 -0.33 -0.04 7.69 7.25 2otuB1 MET 83 H -0.28 0.76 0.39 -0.55 8.47 8.80 2otuB1 MET 83 HA -0.45 0.17 0.92 -0.75 4.52 4.41 2otuB1 MET 83 HB2 -0.41 -0.03 0.17 -0.04 2.15 1.84 2otuB1 MET 83 HB3 -0.55 -0.01 -0.05 -0.04 2.03 1.38 2otuB1 MET 83 HG2 -1.82 0.01 -0.19 -0.04 2.63 0.58 2otuB1 MET 83 HG3 -0.80 0.03 -0.38 -0.04 2.56 1.38 2otuB1 MET 83 HE3 -0.55 0.00 -0.11 -0.04 2.10 1.40 2otuB1 SER 84 H 0.08 0.62 0.16 -0.55 8.46 8.77 2otuB1 SER 84 HA -0.03 0.13 1.02 -0.75 4.49 4.87 2otuB1 SER 84 HB2 0.01 0.20 0.08 -0.04 3.95 4.19 2otuB1 SER 84 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.90 2otuB1 ARG 85 H -0.00 0.19 0.10 -0.55 8.46 8.19 2otuB1 ARG 85 HA 0.00 0.03 0.32 -0.75 4.34 3.94 2otuB1 ARG 85 HB2 0.01 0.12 -0.15 -0.04 1.90 1.84 2otuB1 ARG 85 HB3 -0.00 -0.05 0.17 -0.04 1.80 1.88 2otuB1 ARG 85 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.68 2otuB1 ARG 85 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 2otuB1 ARG 85 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 2otuB1 ARG 85 HD3 -0.01 0.07 -0.06 -0.04 3.22 3.18 2otuB1 LEU 86 H 0.02 0.48 -0.22 -0.55 8.37 8.10 2otuB1 LEU 86 HA 0.10 0.10 0.18 -0.75 4.35 3.98 2otuB1 LEU 86 HB2 0.01 -0.08 -0.09 -0.04 1.64 1.44 2otuB1 LEU 86 HB3 0.03 0.00 -0.24 -0.04 1.64 1.39 2otuB1 LEU 86 HG -0.01 0.19 -0.37 -0.04 1.64 1.41 2otuB1 LEU 86 HD13 -0.05 -0.05 -0.38 -0.04 0.93 0.42 2otuB1 LEU 86 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.63 2otuB1 LYS 87 H 0.07 0.20 0.14 -0.55 8.42 8.28 2otuB1 LYS 87 HA 0.02 0.17 0.85 -0.75 4.32 4.60 2otuB1 LYS 87 HB2 0.02 0.02 0.06 -0.04 1.87 1.92 2otuB1 LYS 87 HB3 0.01 -0.12 0.09 -0.04 1.79 1.72 2otuB1 LYS 87 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 2otuB1 LYS 87 HG3 -0.00 0.23 -0.10 -0.04 1.46 1.54 2otuB1 LYS 87 HD2 -0.04 0.05 0.01 -0.04 1.69 1.66 2otuB1 LYS 87 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.57 2otuB1 LYS 87 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2otuB1 LYS 87 HE3 -0.04 0.10 -0.00 -0.04 2.99 3.00 2otuB1 SER 88 H 0.02 0.20 0.13 -0.55 8.46 8.26 2otuB1 SER 88 HA 0.03 0.15 0.36 -0.75 4.49 4.27 2otuB1 SER 88 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 2otuB1 SER 88 HB3 0.02 0.07 0.06 -0.04 3.93 4.05 2otuB1 GLU 89 H 0.03 0.04 -0.28 -0.55 8.60 7.83 2otuB1 GLU 89 HA 0.03 0.11 0.39 -0.75 4.29 4.07 2otuB1 GLU 89 HB2 0.01 -0.00 -0.02 -0.04 2.09 2.04 2otuB1 GLU 89 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 2otuB1 GLU 89 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 2otuB1 GLU 89 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 2otuB1 ASP 90 H 0.08 0.53 -0.57 -0.55 8.40 7.89 2otuB1 ASP 90 HA 0.20 0.10 0.48 -0.75 4.63 4.66 2otuB1 ASP 90 HB2 0.15 0.09 -0.02 -0.04 2.71 2.89 2otuB1 ASP 90 HB3 0.33 -0.02 0.01 -0.04 2.70 2.98 2otuB1 THR 91 H 0.08 0.39 -0.25 -0.55 8.28 7.96 2otuB1 THR 91 HA 0.12 0.19 0.55 -0.75 4.39 4.50 2otuB1 THR 91 HB 0.05 0.01 0.23 -0.04 4.32 4.57 2otuB1 THR 91 HG23 0.05 -0.01 -0.01 -0.04 1.22 1.21 2otuB1 ALA 92 H 0.18 0.47 0.45 -0.55 8.40 8.96 2otuB1 ALA 92 HA 0.03 0.03 0.48 -0.75 4.34 4.12 2otuB1 ALA 92 HB3 -0.15 0.04 -0.31 -0.04 1.41 0.95 2otuB1 MET 93 H -0.03 0.68 0.30 -0.55 8.47 8.87 2otuB1 MET 93 HA 0.01 0.06 0.66 -0.75 4.52 4.50 2otuB1 MET 93 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2otuB1 MET 93 HB3 -0.01 -0.01 0.16 -0.04 2.03 2.13 2otuB1 MET 93 HG2 -0.28 0.06 -0.11 -0.04 2.63 2.26 2otuB1 MET 93 HG3 -0.77 -0.03 -0.33 -0.04 2.56 1.39 2otuB1 MET 93 HE3 0.01 0.01 -0.08 -0.04 2.10 1.99 2otuB1 TYR 94 H 0.17 0.75 0.33 -0.55 8.29 9.00 2otuB1 TYR 94 HA 0.16 0.20 1.02 -0.75 4.56 5.18 2otuB1 TYR 94 HB2 0.01 0.05 0.16 -0.04 3.06 3.23 2otuB1 TYR 94 HB3 0.16 -0.02 -0.08 -0.04 2.98 2.99 2otuB1 TYR 94 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.00 2otuB1 TYR 94 HE2 0.08 0.07 -0.05 -0.04 6.85 6.91 2otuB1 TYR 95 H 0.45 0.89 0.40 -0.55 8.29 9.49 2otuB1 TYR 95 HA 0.28 0.04 1.02 -0.75 4.56 5.15 2otuB1 TYR 95 HB2 0.27 0.03 0.03 -0.04 3.06 3.34 2otuB1 TYR 95 HB3 0.30 0.05 -0.07 -0.04 2.98 3.22 2otuB1 TYR 95 HD2 0.27 0.01 -0.29 -0.04 7.15 7.11 2otuB1 TYR 95 HE2 0.11 0.07 -0.24 -0.04 6.85 6.75 2otuB1 CYS 96 H 0.06 0.03 0.20 -0.55 8.50 8.24 2otuB1 CYS 96 HA -0.69 0.37 1.04 -0.75 4.58 4.55 2otuB1 CYS 96 HB2 -0.48 0.08 0.03 -0.04 2.97 2.56 2otuB1 CYS 96 HB3 -1.51 0.03 0.01 -0.04 2.97 1.46 2otuB1 ALA 97 H -0.17 0.51 0.31 -0.55 8.40 8.50 2otuB1 ALA 97 HA -0.12 0.27 0.84 -0.75 4.34 4.57 2otuB1 ALA 97 HB3 -0.50 -0.03 -0.15 -0.04 1.41 0.69 2otuB1 ARG 98 H 0.01 0.54 0.35 -0.55 8.46 8.81 2otuB1 ARG 98 HA 0.15 0.22 0.92 -0.75 4.34 4.87 2otuB1 ARG 98 HB2 -0.13 -0.05 -0.13 -0.04 1.90 1.55 2otuB1 ARG 98 HB3 -0.16 -0.05 0.00 -0.04 1.80 1.56 2otuB1 ARG 98 HG2 -0.17 -0.01 0.14 -0.04 1.67 1.59 2otuB1 ARG 98 HG3 -0.21 0.04 0.01 -0.04 1.67 1.48 2otuB1 ARG 98 HD2 -1.74 -0.04 -0.09 -0.04 3.22 1.31 2otuB1 ARG 98 HD3 -1.75 -0.06 -0.11 -0.04 3.22 1.27 2otuB1 GLY 99 H 0.21 0.15 0.17 -0.55 8.43 8.41 2otuB1 GLY 99 HA2 0.07 -0.17 0.62 -0.51 4.01 4.03 2otuB1 GLY 99 HA3 0.14 0.13 0.39 -0.51 4.01 4.16 2otuB1 ARG 100 H 0.06 0.53 0.11 -0.55 8.46 8.61 2otuB1 ARG 100 HA 0.12 0.10 0.61 -0.75 4.34 4.42 2otuB1 ARG 100 HB2 0.08 0.08 -0.21 -0.04 1.90 1.81 2otuB1 ARG 100 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 2otuB1 ARG 100 HG2 0.04 -0.05 -0.11 -0.04 1.67 1.51 2otuB1 ARG 100 HG3 0.11 0.02 0.07 -0.04 1.67 1.83 2otuB1 ARG 100 HD2 0.14 0.04 -0.05 -0.04 3.22 3.31 2otuB1 ARG 100 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 2otuB1 GLY 101 H -0.01 0.18 0.10 -0.55 8.43 8.15 2otuB1 GLY 101 HA2 -0.19 0.06 0.36 -0.51 4.01 3.73 2otuB1 GLY 101 HA3 -0.07 0.01 0.50 -0.51 4.01 3.95 2otuB1 TYR 102 H 0.09 0.12 0.26 -0.55 8.29 8.21 2otuB1 TYR 102 HA 0.05 0.22 0.81 -0.75 4.56 4.88 2otuB1 TYR 102 HB2 0.02 -0.01 0.07 -0.04 3.06 3.10 2otuB1 TYR 102 HB3 0.04 0.00 0.11 -0.04 2.98 3.09 2otuB1 TYR 102 HD2 0.02 0.01 0.01 -0.04 7.15 7.14 2otuB1 TYR 102 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 2otuB1 VAL 103 H 0.09 0.48 0.07 -0.55 8.24 8.32 2otuB1 VAL 103 HA 0.07 0.08 0.61 -0.75 4.13 4.13 2otuB1 VAL 103 HB 0.03 0.08 0.13 -0.04 2.12 2.32 2otuB1 VAL 103 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.62 2otuB1 VAL 103 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 2otuB1 TRP 104 H 0.01 0.15 0.10 -0.55 7.97 7.68 2otuB1 TRP 104 HA -0.32 0.10 0.31 -0.75 4.62 3.96 2otuB1 TRP 104 HB2 -1.54 -0.05 0.07 -0.04 3.23 1.66 2otuB1 TRP 104 HB3 -1.99 0.03 -0.14 -0.04 3.23 1.08 2otuB1 TRP 104 HD1 -0.23 0.09 -0.05 -0.04 7.22 7.00 2otuB1 TRP 104 HE1 -0.20 0.03 -0.02 -0.04 10.20 9.97 2otuB1 TRP 104 HE3 -0.94 -0.00 -0.11 -0.04 7.59 6.50 2otuB1 TRP 104 HZ2 -0.38 0.01 -0.05 -0.04 7.44 6.98 2otuB1 TRP 104 HZ3 -2.00 -0.01 -0.11 -0.04 7.13 4.97 2otuB1 TRP 104 HH2 -0.84 -0.00 -0.08 -0.04 7.19 6.22 2otuB1 PHE 105 H -0.35 0.08 -0.15 -0.55 8.34 7.36 2otuB1 PHE 105 HA -0.26 0.26 0.69 -0.75 4.62 4.55 2otuB1 PHE 105 HB2 0.14 0.01 0.08 -0.04 3.15 3.34 2otuB1 PHE 105 HB3 -1.02 0.07 -0.10 -0.04 3.06 1.97 2otuB1 PHE 105 HD2 -0.17 0.08 -0.27 -0.04 7.28 6.88 2otuB1 PHE 105 HE2 -0.13 0.03 -0.14 -0.04 7.38 7.09 2otuB1 PHE 105 HZ 0.16 -0.01 -0.08 -0.04 7.32 7.34 2otuB1 ALA 106 H 0.03 0.48 0.03 -0.55 8.40 8.39 2otuB1 ALA 106 HA 0.01 0.08 0.57 -0.75 4.34 4.24 2otuB1 ALA 106 HB3 -0.17 0.00 -0.08 -0.04 1.41 1.11 2otuB1 TYR 107 H 0.07 0.57 0.21 -0.55 8.29 8.59 2otuB1 TYR 107 HA 0.19 0.19 0.89 -0.75 4.56 5.08 2otuB1 TYR 107 HB2 -0.11 -0.08 0.06 -0.04 3.06 2.89 2otuB1 TYR 107 HB3 -0.00 0.06 -0.08 -0.04 2.98 2.91 2otuB1 TYR 107 HD2 -0.09 0.06 -0.11 -0.04 7.15 6.98 2otuB1 TYR 107 HE2 -0.07 -0.00 -0.06 -0.04 6.85 6.68 2otuB1 TRP 108 H 0.45 0.25 0.15 -0.55 7.97 8.27 2otuB1 TRP 108 HA 0.07 0.23 1.05 -0.75 4.62 5.22 2otuB1 TRP 108 HB2 -0.04 0.01 0.02 -0.04 3.23 3.18 2otuB1 TRP 108 HB3 -0.11 0.05 0.01 -0.04 3.23 3.14 2otuB1 TRP 108 HD1 -0.02 -0.03 -0.55 -0.04 7.22 6.58 2otuB1 TRP 108 HE1 0.04 0.32 -0.17 -0.04 10.20 10.35 2otuB1 TRP 108 HE3 -0.61 0.02 -0.13 -0.04 7.59 6.83 2otuB1 TRP 108 HZ2 0.03 -0.02 -0.08 -0.04 7.44 7.32 2otuB1 TRP 108 HZ3 -0.28 -0.01 -0.19 -0.04 7.13 6.61 2otuB1 TRP 108 HH2 -0.23 -0.05 -0.13 -0.04 7.19 6.74 2otuB1 GLY 109 H 0.30 0.32 0.24 -0.55 8.43 8.75 2otuB1 GLY 109 HA2 0.19 0.26 0.70 -0.51 4.01 4.64 2otuB1 GLY 109 HA3 0.20 -0.16 0.39 -0.51 4.01 3.93 2otuB1 GLN 110 H 0.17 0.13 0.30 -0.55 8.47 8.52 2otuB1 GLN 110 HA 0.25 0.19 0.70 -0.75 4.36 4.74 2otuB1 GLN 110 HB2 0.11 -0.02 0.20 -0.04 2.15 2.39 2otuB1 GLN 110 HB3 0.11 0.02 0.14 -0.04 2.02 2.26 2otuB1 GLN 110 HG2 0.11 0.01 0.12 -0.04 2.40 2.59 2otuB1 GLN 110 HG3 0.08 -0.01 0.09 -0.04 2.39 2.51 2otuB1 GLN 110 HE21 0.09 -0.00 -0.03 -0.04 6.97 6.99 2otuB1 GLN 110 HE22 0.12 0.02 -0.06 -0.04 7.69 7.72 2otuB1 GLY 111 H 0.18 -0.16 0.00 -0.55 8.43 7.90 2otuB1 GLY 111 HA2 -0.10 0.22 0.40 -0.51 4.01 4.03 2otuB1 GLY 111 HA3 -0.41 0.15 0.46 -0.51 4.01 3.70 2otuB1 THR 112 H 0.02 0.53 0.30 -0.55 8.28 8.58 2otuB1 THR 112 HA 0.03 0.17 0.76 -0.75 4.39 4.59 2otuB1 THR 112 HB 0.08 0.06 -0.30 -0.04 4.32 4.12 2otuB1 THR 112 HG23 0.10 0.05 -0.07 -0.04 1.22 1.25 2otuB1 THR 113 H 0.02 0.17 0.11 -0.55 8.28 8.04 2otuB1 THR 113 HA 0.09 0.24 0.95 -0.75 4.39 4.91 2otuB1 THR 113 HB 0.02 -0.04 0.05 -0.04 4.32 4.31 2otuB1 THR 113 HG23 0.04 0.00 -0.31 -0.04 1.22 0.92 2otuB1 VAL 114 H 0.17 0.74 0.40 -0.55 8.24 9.00 2otuB1 VAL 114 HA -0.02 0.04 1.00 -0.75 4.13 4.39 2otuB1 VAL 114 HB 0.08 0.10 0.18 -0.04 2.12 2.44 2otuB1 VAL 114 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.59 2otuB1 VAL 114 HG23 -0.33 -0.00 -0.13 -0.04 0.95 0.44 2otuB1 THR 115 H 0.00 0.67 0.22 -0.55 8.28 8.63 2otuB1 THR 115 HA 0.04 0.13 0.96 -0.75 4.39 4.76 2otuB1 THR 115 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 2otuB1 THR 115 HG23 0.02 0.00 -0.15 -0.04 1.22 1.05 2otuB1 VAL 116 H 0.04 0.21 0.09 -0.55 8.24 8.02 2otuB1 VAL 116 HA 0.01 0.29 0.76 -0.75 4.13 4.44 2otuB1 VAL 116 HB 0.04 0.02 0.07 -0.04 2.12 2.20 2otuB1 VAL 116 HG13 0.02 -0.03 -0.70 -0.04 0.97 0.22 2otuB1 VAL 116 HG23 0.04 0.02 -0.36 -0.04 0.95 0.61 2otuB1 SER 117 H 0.01 0.75 0.34 -0.55 8.46 9.01 2otuB1 SER 117 HA 0.01 0.09 0.84 -0.75 4.49 4.68 2otuB1 SER 117 HB2 0.01 0.02 -0.21 -0.04 3.95 3.73 2otuB1 SER 117 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 2otuB1 SER 118 H 0.01 0.16 0.08 -0.55 8.46 8.15 2otuB1 SER 118 HA 0.00 0.15 0.35 -0.75 4.49 4.24 2otuB1 SER 118 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 2otuB1 SER 118 HB3 0.00 0.00 0.12 -0.04 3.93 4.02