============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 -35.521 93.417 248.768 -99.200 -91.000 HIS 15 0.900 -15.135 88.270 263.284 -99.200 -91.000 TRP 35 1.040 -32.548 74.749 240.094 -99.200 -91.000 TRP6 35 1.020 -30.835 73.142 240.350 -99.200 -91.000 HIS 47 0.900 -18.696 77.037 241.379 -99.200 -91.000 TRP 49 1.040 -16.885 80.544 252.177 -99.200 -91.000 TRP6 49 1.020 -19.237 80.798 252.287 -99.200 -91.000 HIS 85 0.900 -35.267 77.338 247.923 -99.200 -91.000 TRP 90 1.040 -24.034 88.434 248.106 -99.200 -91.000 TRP6 90 1.020 -24.904 86.361 247.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ofuY1 PRO 43 HA 0.01 -0.09 0.20 -0.51 4.44 4.05 1ofuY1 PRO 43 HB2 0.01 0.07 -0.12 -0.04 2.28 2.20 1ofuY1 PRO 43 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 1ofuY1 PRO 43 HG2 0.01 -0.01 0.01 -0.04 2.03 1.99 1ofuY1 PRO 43 HG3 0.01 -0.04 -0.00 -0.04 2.03 1.95 1ofuY1 PRO 43 HD2 0.00 -0.03 0.01 -0.04 3.68 3.62 1ofuY1 PRO 43 HD3 0.00 -0.02 0.02 -0.04 3.65 3.60 1ofuY1 ALA 44 H 0.02 0.08 0.05 -0.55 8.40 7.99 1ofuY1 ALA 44 HA 0.02 0.03 0.30 -0.75 4.34 3.94 1ofuY1 ALA 44 HB3 0.03 0.08 0.00 -0.04 1.41 1.48 1ofuY1 ALA 45 H 0.03 0.20 0.30 -0.55 8.40 8.38 1ofuY1 ALA 45 HA 0.06 0.07 0.49 -0.75 4.34 4.21 1ofuY1 ALA 45 HB3 0.04 0.00 -0.02 -0.04 1.41 1.40 1ofuY1 PHE 46 H 0.18 0.14 0.21 -0.55 8.34 8.31 1ofuY1 PHE 46 HA -0.02 0.29 1.02 -0.75 4.62 5.16 1ofuY1 PHE 46 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.10 1ofuY1 PHE 46 HB3 -0.01 -0.04 0.14 -0.04 3.06 3.10 1ofuY1 PHE 46 HD2 -0.02 -0.02 -0.16 -0.04 7.28 7.04 1ofuY1 PHE 46 HE2 -0.03 -0.06 -0.14 -0.04 7.38 7.11 1ofuY1 PHE 46 HZ -0.04 -0.05 -0.09 -0.04 7.32 7.09 1ofuY1 SER 47 H -0.70 0.63 0.44 -0.55 8.46 8.29 1ofuY1 SER 47 HA -0.24 0.13 0.82 -0.75 4.49 4.45 1ofuY1 SER 47 HB2 -0.24 0.01 0.05 -0.04 3.95 3.73 1ofuY1 SER 47 HB3 -0.17 -0.03 0.07 -0.04 3.93 3.76 1ofuY1 GLU 48 H -0.21 0.27 0.19 -0.55 8.60 8.31 1ofuY1 GLU 48 HA -0.33 0.25 0.98 -0.75 4.29 4.43 1ofuY1 GLU 48 HB2 -0.12 -0.01 -0.15 -0.04 2.09 1.76 1ofuY1 GLU 48 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 1ofuY1 GLU 48 HG2 -0.04 -0.03 -0.35 -0.04 2.34 1.88 1ofuY1 GLU 48 HG3 -0.07 0.12 -0.07 -0.04 2.34 2.27 1ofuY1 LEU 49 H -0.17 0.83 0.38 -0.55 8.37 8.86 1ofuY1 LEU 49 HA -0.07 0.14 0.99 -0.75 4.35 4.66 1ofuY1 LEU 49 HB2 -0.10 0.01 -0.06 -0.04 1.64 1.45 1ofuY1 LEU 49 HB3 -0.13 -0.00 0.11 -0.04 1.64 1.57 1ofuY1 LEU 49 HG -0.03 0.03 -0.01 -0.04 1.64 1.59 1ofuY1 LEU 49 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1ofuY1 LEU 49 HD23 -0.02 -0.02 -0.40 -0.04 0.89 0.41 1ofuY1 SER 50 H -0.02 0.24 0.18 -0.55 8.46 8.31 1ofuY1 SER 50 HA -0.01 0.26 1.08 -0.75 4.49 5.07 1ofuY1 SER 50 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 1ofuY1 SER 50 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 1ofuY1 LEU 51 H 0.02 0.72 0.32 -0.55 8.37 8.89 1ofuY1 LEU 51 HA 0.03 0.15 0.91 -0.75 4.35 4.67 1ofuY1 LEU 51 HB2 0.05 -0.03 0.11 -0.04 1.64 1.72 1ofuY1 LEU 51 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.58 1ofuY1 LEU 51 HG 0.02 -0.04 -0.41 -0.04 1.64 1.17 1ofuY1 LEU 51 HD13 0.07 0.03 -0.09 -0.04 0.93 0.90 1ofuY1 LEU 51 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 1ofuY1 SER 52 H 0.03 0.24 0.14 -0.55 8.46 8.32 1ofuY1 SER 52 HA 0.02 0.48 0.93 -0.75 4.49 5.16 1ofuY1 SER 52 HB2 0.02 -0.01 -0.12 -0.04 3.95 3.80 1ofuY1 SER 52 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 1ofuY1 GLY 53 H 0.01 0.50 0.19 -0.55 8.43 8.58 1ofuY1 GLY 53 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 1ofuY1 GLY 53 HA3 0.03 0.14 0.71 -0.51 4.01 4.38 1ofuY1 LEU 54 H -0.16 0.13 0.14 -0.55 8.37 7.94 1ofuY1 LEU 54 HA -0.10 0.17 0.51 -0.75 4.35 4.17 1ofuY1 LEU 54 HB2 -0.76 -0.05 0.17 -0.04 1.64 0.95 1ofuY1 LEU 54 HB3 -0.24 -0.04 0.09 -0.04 1.64 1.41 1ofuY1 LEU 54 HG -0.33 0.04 0.07 -0.04 1.64 1.38 1ofuY1 LEU 54 HD13 -0.10 0.02 0.05 -0.04 0.93 0.87 1ofuY1 LEU 54 HD23 -0.17 0.00 0.05 -0.04 0.89 0.73 1ofuY1 PRO 55 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1ofuY1 PRO 55 HB2 -0.03 0.06 0.00 -0.04 2.28 2.27 1ofuY1 PRO 55 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1ofuY1 PRO 55 HG2 -0.03 -0.05 0.12 -0.04 2.03 2.03 1ofuY1 PRO 55 HG3 -0.03 0.10 0.11 -0.04 2.03 2.17 1ofuY1 PRO 55 HD2 -0.07 0.07 0.28 -0.04 3.68 3.92 1ofuY1 PRO 55 HD3 -0.04 0.20 0.25 -0.04 3.65 4.02 1ofuY1 GLY 56 H -0.00 0.13 -0.18 -0.55 8.43 7.83 1ofuY1 GLY 56 HA2 0.08 0.10 0.41 -0.51 4.01 4.09 1ofuY1 GLY 56 HA3 0.10 0.08 0.26 -0.51 4.01 3.94 1ofuY1 HIS 57 H 0.13 0.11 -0.29 -0.55 8.41 7.82 1ofuY1 HIS 57 HA 0.05 0.08 0.42 -0.75 4.63 4.43 1ofuY1 HIS 57 HB2 0.02 0.08 0.07 -0.04 3.26 3.40 1ofuY1 HIS 57 HB3 0.03 0.06 -0.03 -0.04 3.20 3.22 1ofuY1 HIS 57 HD2 0.03 -0.09 -0.13 -0.04 6.97 6.74 1ofuY1 HIS 57 HE1 0.02 0.04 0.02 -0.04 7.75 7.78 1ofuY1 CYS 58 H 0.10 0.49 -0.24 -0.55 8.50 8.30 1ofuY1 CYS 58 HA 0.08 0.05 0.27 -0.75 4.58 4.23 1ofuY1 CYS 58 HB2 0.03 0.08 0.02 -0.04 2.97 3.06 1ofuY1 CYS 58 HB3 0.05 -0.02 -0.08 -0.04 2.97 2.88 1ofuY1 LEU 59 H 0.07 0.41 -0.30 -0.55 8.37 8.00 1ofuY1 LEU 59 HA 0.02 0.04 0.40 -0.75 4.35 4.05 1ofuY1 LEU 59 HB2 0.10 0.10 0.15 -0.04 1.64 1.95 1ofuY1 LEU 59 HB3 0.18 -0.00 -0.07 -0.04 1.64 1.70 1ofuY1 LEU 59 HG -0.13 0.07 0.00 -0.04 1.64 1.54 1ofuY1 LEU 59 HD13 -0.17 -0.03 -0.07 -0.04 0.93 0.62 1ofuY1 LEU 59 HD23 -0.73 -0.02 -0.10 -0.04 0.89 0.01 1ofuY1 THR 60 H 0.17 0.49 -0.06 -0.55 8.28 8.33 1ofuY1 THR 60 HA 0.23 0.05 0.43 -0.75 4.39 4.35 1ofuY1 THR 60 HB 0.13 0.03 0.13 -0.04 4.32 4.57 1ofuY1 THR 60 HG23 0.04 0.03 -0.05 -0.04 1.22 1.20 1ofuY1 LEU 61 H 0.12 0.42 -0.36 -0.55 8.37 8.00 1ofuY1 LEU 61 HA 0.06 0.07 0.52 -0.75 4.35 4.25 1ofuY1 LEU 61 HB2 0.08 0.09 0.07 -0.04 1.64 1.84 1ofuY1 LEU 61 HB3 0.06 -0.04 0.00 -0.04 1.64 1.62 1ofuY1 LEU 61 HG 0.04 0.03 0.00 -0.04 1.64 1.67 1ofuY1 LEU 61 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.84 1ofuY1 LEU 61 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1ofuY1 LEU 62 H 0.17 0.29 -0.35 -0.55 8.37 7.93 1ofuY1 LEU 62 HA 0.12 0.02 0.45 -0.75 4.35 4.20 1ofuY1 LEU 62 HB2 0.14 0.07 0.09 -0.04 1.64 1.90 1ofuY1 LEU 62 HB3 0.25 0.16 0.17 -0.04 1.64 2.18 1ofuY1 LEU 62 HG 0.31 -0.05 -0.22 -0.04 1.64 1.64 1ofuY1 LEU 62 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.97 1ofuY1 LEU 62 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 1ofuY1 ALA 63 H 0.33 0.41 -0.10 -0.55 8.40 8.50 1ofuY1 ALA 63 HA 0.26 -0.06 0.30 -0.75 4.34 4.09 1ofuY1 ALA 63 HB3 0.05 0.07 0.08 -0.04 1.41 1.56 1ofuY1 PRO 64 HA 0.02 0.08 0.47 -0.51 4.44 4.49 1ofuY1 PRO 64 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 1ofuY1 PRO 64 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1ofuY1 PRO 64 HG2 0.05 0.12 -0.01 -0.04 2.03 2.14 1ofuY1 PRO 64 HG3 0.03 0.01 0.04 -0.04 2.03 2.07 1ofuY1 PRO 64 HD2 0.10 0.06 -0.60 -0.04 3.68 3.20 1ofuY1 PRO 64 HD3 0.05 0.14 0.06 -0.04 3.65 3.86 1ofuY1 ILE 65 H 0.08 0.46 -0.25 -0.55 8.25 7.99 1ofuY1 ILE 65 HA 0.03 0.06 0.49 -0.75 4.18 4.00 1ofuY1 ILE 65 HB 0.07 0.16 0.14 -0.04 1.89 2.22 1ofuY1 ILE 65 HG12 0.02 -0.03 -0.01 -0.04 1.49 1.43 1ofuY1 ILE 65 HG13 0.04 0.05 0.03 -0.04 1.21 1.28 1ofuY1 ILE 65 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1ofuY1 ILE 65 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1ofuY1 LEU 66 H 0.13 0.44 -0.05 -0.55 8.37 8.34 1ofuY1 LEU 66 HA 0.12 0.03 0.38 -0.75 4.35 4.12 1ofuY1 LEU 66 HB2 0.22 0.09 0.02 -0.04 1.64 1.94 1ofuY1 LEU 66 HB3 0.20 -0.02 -0.08 -0.04 1.64 1.70 1ofuY1 LEU 66 HG 0.25 0.06 -0.09 -0.04 1.64 1.82 1ofuY1 LEU 66 HD13 0.49 -0.01 -0.12 -0.04 0.93 1.24 1ofuY1 LEU 66 HD23 0.19 -0.01 -0.10 -0.04 0.89 0.94 1ofuY1 ARG 67 H 0.06 0.68 -0.16 -0.55 8.46 8.49 1ofuY1 ARG 67 HA 0.02 -0.04 0.30 -0.75 4.34 3.87 1ofuY1 ARG 67 HB2 -0.02 0.15 0.03 -0.04 1.90 2.02 1ofuY1 ARG 67 HB3 0.01 -0.01 0.12 -0.04 1.80 1.87 1ofuY1 ARG 67 HG2 -0.01 -0.07 -0.15 -0.04 1.67 1.41 1ofuY1 ARG 67 HG3 -0.02 0.05 -0.14 -0.04 1.67 1.52 1ofuY1 ARG 67 HD2 -0.04 -0.09 -0.03 -0.04 3.22 3.02 1ofuY1 ARG 67 HD3 -0.07 0.49 0.07 -0.04 3.22 3.68 1ofuY1 GLU 68 H 0.03 0.52 -0.22 -0.55 8.60 8.38 1ofuY1 GLU 68 HA 0.01 0.01 0.34 -0.75 4.29 3.89 1ofuY1 GLU 68 HB2 0.01 0.05 0.15 -0.04 2.09 2.25 1ofuY1 GLU 68 HB3 0.02 0.07 0.21 -0.04 1.99 2.24 1ofuY1 GLU 68 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.21 1ofuY1 GLU 68 HG3 -0.01 -0.01 -0.26 -0.04 2.34 2.02 1ofuY1 LEU 69 H 0.05 0.70 -0.12 -0.55 8.37 8.45 1ofuY1 LEU 69 HA 0.02 -0.03 0.40 -0.75 4.35 3.99 1ofuY1 LEU 69 HB2 0.10 0.07 0.15 -0.04 1.64 1.92 1ofuY1 LEU 69 HB3 0.17 -0.05 -0.02 -0.04 1.64 1.70 1ofuY1 LEU 69 HG 0.03 0.14 0.05 -0.04 1.64 1.82 1ofuY1 LEU 69 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 1ofuY1 LEU 69 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.84 1ofuY1 SER 70 H 0.09 0.57 -0.27 -0.55 8.46 8.29 1ofuY1 SER 70 HA 0.17 0.04 0.39 -0.75 4.49 4.34 1ofuY1 SER 70 HB2 0.09 -0.04 0.15 -0.04 3.95 4.11 1ofuY1 SER 70 HB3 0.09 0.06 0.13 -0.04 3.93 4.17 1ofuY1 GLU 71 H 0.03 0.42 -0.60 -0.55 8.60 7.91 1ofuY1 GLU 71 HA 0.03 0.14 0.85 -0.75 4.29 4.55 1ofuY1 GLU 71 HB2 -0.00 0.09 0.08 -0.04 2.09 2.21 1ofuY1 GLU 71 HB3 -0.00 -0.10 0.14 -0.04 1.99 1.99 1ofuY1 GLU 71 HG2 0.02 0.12 -0.06 -0.04 2.34 2.37 1ofuY1 GLU 71 HG3 0.00 -0.07 -0.02 -0.04 2.34 2.21 1ofuY1 GLU 72 H -0.04 0.47 -0.17 -0.55 8.60 8.31 1ofuY1 GLU 72 HA -0.12 -0.10 0.36 -0.75 4.29 3.68 1ofuY1 GLU 72 HB2 -0.72 0.20 0.15 -0.04 2.09 1.67 1ofuY1 GLU 72 HB3 -0.52 -0.15 0.01 -0.04 1.99 1.29 1ofuY1 GLU 72 HG2 -0.20 0.07 0.15 -0.04 2.34 2.31 1ofuY1 GLU 72 HG3 -0.59 -0.04 0.06 -0.04 2.34 1.73 1ofuY1 GLN 73 H -0.09 0.03 0.18 -0.55 8.47 8.05 1ofuY1 GLN 73 HA -0.04 0.12 0.42 -0.75 4.36 4.11 1ofuY1 GLN 73 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.13 1ofuY1 GLN 73 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 1ofuY1 GLN 73 HG2 -0.03 0.05 0.07 -0.04 2.40 2.45 1ofuY1 GLN 73 HG3 -0.04 0.00 0.11 -0.04 2.39 2.42 1ofuY1 GLN 73 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 1ofuY1 GLN 73 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 1ofuY1 ASP 74 H -0.10 -0.01 -0.19 -0.55 8.40 7.55 1ofuY1 ASP 74 HA -0.01 -0.02 0.41 -0.75 4.63 4.26 1ofuY1 ASP 74 HB2 -0.03 -0.03 0.09 -0.04 2.71 2.70 1ofuY1 ASP 74 HB3 -0.05 -0.01 0.11 -0.04 2.70 2.70 1ofuY1 ALA 75 H -0.02 0.06 0.22 -0.55 8.40 8.12 1ofuY1 ALA 75 HA -0.04 0.16 0.37 -0.75 4.34 4.08 1ofuY1 ALA 75 HB3 -0.05 -0.02 0.21 -0.04 1.41 1.50 1ofuY1 ARG 76 H 0.11 0.86 0.38 -0.55 8.46 9.26 1ofuY1 ARG 76 HA -0.18 0.14 0.80 -0.75 4.34 4.34 1ofuY1 ARG 76 HB2 0.13 -0.07 -0.14 -0.04 1.90 1.77 1ofuY1 ARG 76 HB3 0.03 0.02 -0.03 -0.04 1.80 1.77 1ofuY1 ARG 76 HG2 -0.03 0.06 -0.03 -0.04 1.67 1.63 1ofuY1 ARG 76 HG3 0.01 -0.14 -0.52 -0.04 1.67 0.98 1ofuY1 ARG 76 HD2 0.05 -0.06 -0.58 -0.04 3.22 2.59 1ofuY1 ARG 76 HD3 0.03 0.06 -0.10 -0.04 3.22 3.17 1ofuY1 TRP 77 H 0.07 0.47 0.35 -0.55 7.97 8.31 1ofuY1 TRP 77 HA -0.06 0.26 0.59 -0.75 4.62 4.66 1ofuY1 TRP 77 HB2 -0.08 -0.06 -0.06 -0.04 3.23 2.99 1ofuY1 TRP 77 HB3 -0.06 -0.01 -0.15 -0.04 3.23 2.97 1ofuY1 TRP 77 HD1 -0.02 0.07 -0.04 -0.04 7.22 7.19 1ofuY1 TRP 77 HE1 -0.00 -0.04 -0.03 -0.04 10.20 10.09 1ofuY1 TRP 77 HE3 -0.01 0.10 -0.58 -0.04 7.59 7.06 1ofuY1 TRP 77 HZ2 0.00 -0.06 -0.03 -0.04 7.44 7.31 1ofuY1 TRP 77 HZ3 0.00 0.03 -0.33 -0.04 7.13 6.80 1ofuY1 TRP 77 HH2 0.01 -0.04 -0.04 -0.04 7.19 7.08 1ofuY1 LEU 78 H 0.25 0.58 0.39 -0.55 8.37 9.04 1ofuY1 LEU 78 HA -0.22 0.10 0.83 -0.75 4.35 4.30 1ofuY1 LEU 78 HB2 0.19 0.13 0.01 -0.04 1.64 1.93 1ofuY1 LEU 78 HB3 0.14 0.04 0.27 -0.04 1.64 2.05 1ofuY1 LEU 78 HG 0.10 -0.10 -0.27 -0.04 1.64 1.33 1ofuY1 LEU 78 HD13 0.11 0.03 -0.06 -0.04 0.93 0.97 1ofuY1 LEU 78 HD23 0.14 -0.04 -0.12 -0.04 0.89 0.84 1ofuY1 THR 79 H -0.02 0.73 0.28 -0.55 8.28 8.72 1ofuY1 THR 79 HA -0.03 0.30 1.23 -0.75 4.39 5.14 1ofuY1 THR 79 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1ofuY1 THR 79 HG23 -0.03 -0.03 -0.23 -0.04 1.22 0.89 1ofuY1 LEU 80 H 0.04 0.70 0.42 -0.55 8.37 8.98 1ofuY1 LEU 80 HA 0.29 0.15 0.92 -0.75 4.35 4.95 1ofuY1 LEU 80 HB2 0.10 -0.07 0.19 -0.04 1.64 1.82 1ofuY1 LEU 80 HB3 0.39 0.00 0.02 -0.04 1.64 2.01 1ofuY1 LEU 80 HG 0.12 0.08 -0.09 -0.04 1.64 1.70 1ofuY1 LEU 80 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.95 1ofuY1 LEU 80 HD23 0.30 0.01 -0.19 -0.04 0.89 0.97 1ofuY1 ILE 81 H 0.34 0.85 0.28 -0.55 8.25 9.17 1ofuY1 ILE 81 HA 0.09 0.21 1.18 -0.75 4.18 4.90 1ofuY1 ILE 81 HB 0.13 0.00 0.02 -0.04 1.89 2.00 1ofuY1 ILE 81 HG12 0.04 0.02 -0.26 -0.04 1.49 1.25 1ofuY1 ILE 81 HG13 0.07 0.01 -0.43 -0.04 1.21 0.81 1ofuY1 ILE 81 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 1ofuY1 ILE 81 HD13 0.03 -0.04 -0.30 -0.04 0.88 0.53 1ofuY1 ALA 82 H 0.04 0.82 0.29 -0.55 8.40 9.00 1ofuY1 ALA 82 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1ofuY1 ALA 82 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 1ofuY1 PRO 83 HA -1.22 0.09 0.42 -0.51 4.44 3.23 1ofuY1 PRO 83 HB2 -1.13 0.02 -0.02 -0.04 2.28 1.12 1ofuY1 PRO 83 HB3 -1.87 0.00 -0.05 -0.04 2.02 0.07 1ofuY1 PRO 83 HG2 -0.32 0.07 -0.11 -0.04 2.03 1.63 1ofuY1 PRO 83 HG3 -0.28 0.03 -0.08 -0.04 2.03 1.67 1ofuY1 PRO 83 HD2 -0.11 0.06 0.03 -0.04 3.68 3.62 1ofuY1 PRO 83 HD3 -0.07 0.07 -0.38 -0.04 3.65 3.23 1ofuY1 PRO 84 HA -0.22 0.10 0.45 -0.51 4.44 4.26 1ofuY1 PRO 84 HB2 -0.23 -0.13 0.05 -0.04 2.28 1.92 1ofuY1 PRO 84 HB3 -0.19 0.10 0.14 -0.04 2.02 2.02 1ofuY1 PRO 84 HG2 -0.51 -0.09 0.03 -0.04 2.03 1.41 1ofuY1 PRO 84 HG3 -0.34 0.07 0.04 -0.04 2.03 1.76 1ofuY1 PRO 84 HD2 -1.94 0.11 0.17 -0.04 3.68 1.98 1ofuY1 PRO 84 HD3 -1.01 0.20 0.19 -0.04 3.65 2.99 1ofuY1 ALA 85 H -0.14 0.14 0.14 -0.55 8.40 7.99 1ofuY1 ALA 85 HA -0.12 0.13 0.24 -0.75 4.34 3.84 1ofuY1 ALA 85 HB3 -0.08 0.00 0.06 -0.04 1.41 1.35 1ofuY1 SER 86 H -0.20 -0.01 -0.51 -0.55 8.46 7.20 1ofuY1 SER 86 HA -0.16 0.03 0.35 -0.75 4.49 3.96 1ofuY1 SER 86 HB2 -0.19 -0.04 0.01 -0.04 3.95 3.69 1ofuY1 SER 86 HB3 -0.34 0.04 -0.07 -0.04 3.93 3.51 1ofuY1 LEU 87 H -0.36 0.47 -0.33 -0.55 8.37 7.60 1ofuY1 LEU 87 HA -0.37 0.03 0.55 -0.75 4.35 3.80 1ofuY1 LEU 87 HB2 -0.46 0.12 0.03 -0.04 1.64 1.29 1ofuY1 LEU 87 HB3 -0.18 0.00 0.03 -0.04 1.64 1.45 1ofuY1 LEU 87 HG -0.81 0.00 -0.09 -0.04 1.64 0.70 1ofuY1 LEU 87 HD13 -0.59 -0.04 -0.11 -0.04 0.93 0.15 1ofuY1 LEU 87 HD23 -0.30 0.00 -0.07 -0.04 0.89 0.48 1ofuY1 THR 88 H 0.05 0.35 0.06 -0.55 8.28 8.19 1ofuY1 THR 88 HA 0.07 0.19 0.45 -0.75 4.39 4.34 1ofuY1 THR 88 HB 0.07 -0.08 0.16 -0.04 4.32 4.43 1ofuY1 THR 88 HG23 0.00 0.08 0.03 -0.04 1.22 1.30 1ofuY1 HIS 89 H 0.25 0.20 0.15 -0.55 8.41 8.46 1ofuY1 HIS 89 HA 0.06 0.15 0.37 -0.75 4.63 4.45 1ofuY1 HIS 89 HB2 0.02 -0.04 0.12 -0.04 3.26 3.32 1ofuY1 HIS 89 HB3 0.02 0.06 0.01 -0.04 3.20 3.25 1ofuY1 HIS 89 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1ofuY1 HIS 89 HE1 -0.02 0.04 0.02 -0.04 7.75 7.75 1ofuY1 GLU 90 H 0.15 0.05 -0.23 -0.55 8.60 8.01 1ofuY1 GLU 90 HA 0.07 0.14 0.44 -0.75 4.29 4.19 1ofuY1 GLU 90 HB2 0.09 -0.05 0.08 -0.04 2.09 2.17 1ofuY1 GLU 90 HB3 0.08 0.06 -0.09 -0.04 1.99 2.00 1ofuY1 GLU 90 HG2 0.05 -0.00 0.00 -0.04 2.34 2.35 1ofuY1 GLU 90 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1ofuY1 TRP 91 H 0.28 0.07 -0.21 -0.55 7.97 7.56 1ofuY1 TRP 91 HA 0.01 0.06 0.39 -0.75 4.62 4.33 1ofuY1 TRP 91 HB2 -0.00 -0.00 0.16 -0.04 3.23 3.34 1ofuY1 TRP 91 HB3 -0.01 0.09 0.12 -0.04 3.23 3.39 1ofuY1 TRP 91 HD1 0.01 -0.02 -0.01 -0.04 7.22 7.16 1ofuY1 TRP 91 HE1 0.02 -0.02 -0.10 -0.04 10.20 10.06 1ofuY1 TRP 91 HE3 -0.01 0.05 -0.32 -0.04 7.59 7.27 1ofuY1 TRP 91 HZ2 0.04 0.13 -0.12 -0.04 7.44 7.44 1ofuY1 TRP 91 HZ3 0.05 0.03 -0.14 -0.04 7.13 7.03 1ofuY1 TRP 91 HH2 0.06 -0.01 -0.10 -0.04 7.19 7.10 1ofuY1 LEU 92 H 0.29 0.50 -0.28 -0.55 8.37 8.33 1ofuY1 LEU 92 HA 0.01 0.03 0.28 -0.75 4.35 3.91 1ofuY1 LEU 92 HB2 0.06 0.08 0.02 -0.04 1.64 1.77 1ofuY1 LEU 92 HB3 0.06 0.01 -0.11 -0.04 1.64 1.55 1ofuY1 LEU 92 HG 0.36 0.04 -0.16 -0.04 1.64 1.84 1ofuY1 LEU 92 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1ofuY1 LEU 92 HD23 0.39 -0.01 -0.11 -0.04 0.89 1.12 1ofuY1 ARG 93 H 0.00 0.37 -0.29 -0.55 8.46 7.99 1ofuY1 ARG 93 HA -0.04 0.11 0.49 -0.75 4.34 4.14 1ofuY1 ARG 93 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 1ofuY1 ARG 93 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.73 1ofuY1 ARG 93 HG2 0.00 -0.00 0.01 -0.04 1.67 1.63 1ofuY1 ARG 93 HG3 0.03 0.22 0.07 -0.04 1.67 1.95 1ofuY1 ARG 93 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 1ofuY1 ARG 93 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.20 1ofuY1 ARG 94 H -0.13 0.55 -0.10 -0.55 8.46 8.24 1ofuY1 ARG 94 HA -0.12 0.04 0.46 -0.75 4.34 3.97 1ofuY1 ARG 94 HB2 -0.25 0.06 0.15 -0.04 1.90 1.82 1ofuY1 ARG 94 HB3 -0.18 -0.05 0.03 -0.04 1.80 1.57 1ofuY1 ARG 94 HG2 -0.06 -0.03 0.03 -0.04 1.67 1.57 1ofuY1 ARG 94 HG3 -0.04 0.12 0.04 -0.04 1.67 1.75 1ofuY1 ARG 94 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.08 1ofuY1 ARG 94 HD3 -0.05 0.00 0.00 -0.04 3.22 3.13 1ofuY1 ALA 95 H -0.50 0.44 -0.34 -0.55 8.40 7.45 1ofuY1 ALA 95 HA -0.46 0.01 0.42 -0.75 4.34 3.57 1ofuY1 ALA 95 HB3 -0.94 -0.01 0.05 -0.04 1.41 0.47 1ofuY1 GLY 96 H -0.17 0.32 -0.92 -0.55 8.43 7.11 1ofuY1 GLY 96 HA2 -0.07 0.05 0.26 -0.51 4.01 3.74 1ofuY1 GLY 96 HA3 -0.08 -0.00 0.34 -0.51 4.01 3.76 1ofuY1 LEU 97 H -0.09 0.28 -0.19 -0.55 8.37 7.82 1ofuY1 LEU 97 HA -0.00 0.09 0.36 -0.75 4.35 4.05 1ofuY1 LEU 97 HB2 0.01 -0.04 -0.19 -0.04 1.64 1.37 1ofuY1 LEU 97 HB3 0.05 0.01 -0.06 -0.04 1.64 1.59 1ofuY1 LEU 97 HG -0.03 0.15 -0.03 -0.04 1.64 1.70 1ofuY1 LEU 97 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.86 1ofuY1 LEU 97 HD23 -0.00 0.01 -0.37 -0.04 0.89 0.49 1ofuY1 ASN 98 H 0.04 0.19 0.08 -0.55 8.53 8.29 1ofuY1 ASN 98 HA 0.02 0.05 0.51 -0.75 4.76 4.59 1ofuY1 ASN 98 HB2 0.03 0.08 0.03 -0.04 2.88 2.98 1ofuY1 ASN 98 HB3 0.07 0.16 0.18 -0.04 2.79 3.15 1ofuY1 ASN 98 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1ofuY1 ASN 98 HD22 0.03 0.18 0.04 -0.04 7.74 7.94 1ofuY1 ARG 99 H 0.03 0.26 0.21 -0.55 8.46 8.40 1ofuY1 ARG 99 HA 0.04 0.07 0.30 -0.75 4.34 4.00 1ofuY1 ARG 99 HB2 0.03 -0.02 0.04 -0.04 1.90 1.92 1ofuY1 ARG 99 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 1ofuY1 ARG 99 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1ofuY1 ARG 99 HG3 0.01 0.20 0.14 -0.04 1.67 1.98 1ofuY1 ARG 99 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1ofuY1 ARG 99 HD3 0.02 -0.05 0.02 -0.04 3.22 3.16 1ofuY1 GLU 100 H 0.07 0.06 -0.44 -0.55 8.60 7.74 1ofuY1 GLU 100 HA 0.14 0.20 0.86 -0.75 4.29 4.74 1ofuY1 GLU 100 HB2 0.04 0.04 -0.01 -0.04 2.09 2.12 1ofuY1 GLU 100 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 1ofuY1 GLU 100 HG2 0.04 -0.10 -0.09 -0.04 2.34 2.16 1ofuY1 GLU 100 HG3 0.03 0.01 -0.01 -0.04 2.34 2.32 1ofuY1 ARG 101 H 0.15 0.40 -0.14 -0.55 8.46 8.32 1ofuY1 ARG 101 HA 0.21 0.22 0.96 -0.75 4.34 4.97 1ofuY1 ARG 101 HB2 0.13 0.15 0.18 -0.04 1.90 2.32 1ofuY1 ARG 101 HB3 0.11 0.10 0.22 -0.04 1.80 2.19 1ofuY1 ARG 101 HG2 -0.02 0.04 -0.29 -0.04 1.67 1.35 1ofuY1 ARG 101 HG3 0.05 -0.22 -0.16 -0.04 1.67 1.29 1ofuY1 ARG 101 HD2 -0.01 -0.10 -0.04 -0.04 3.22 3.04 1ofuY1 ARG 101 HD3 0.04 0.12 0.09 -0.04 3.22 3.43 1ofuY1 ILE 102 H 0.27 0.16 -0.11 -0.55 8.25 8.02 1ofuY1 ILE 102 HA 0.18 0.29 1.17 -0.75 4.18 5.06 1ofuY1 ILE 102 HB 0.05 -0.03 -0.01 -0.04 1.89 1.86 1ofuY1 ILE 102 HG12 0.12 0.04 -0.04 -0.04 1.49 1.57 1ofuY1 ILE 102 HG13 0.13 0.07 -0.25 -0.04 1.21 1.11 1ofuY1 ILE 102 HG23 0.01 -0.03 -0.23 -0.04 0.93 0.65 1ofuY1 ILE 102 HD13 0.07 -0.04 -0.19 -0.04 0.88 0.67 1ofuY1 LEU 103 H -0.08 0.70 0.38 -0.55 8.37 8.83 1ofuY1 LEU 103 HA -0.36 0.12 0.82 -0.75 4.35 4.18 1ofuY1 LEU 103 HB2 -0.72 0.04 -0.04 -0.04 1.64 0.88 1ofuY1 LEU 103 HB3 -0.38 -0.07 -0.02 -0.04 1.64 1.12 1ofuY1 LEU 103 HG -0.54 -0.04 -0.01 -0.04 1.64 1.01 1ofuY1 LEU 103 HD13 -1.64 0.04 -0.06 -0.04 0.93 -0.78 1ofuY1 LEU 103 HD23 -1.19 -0.00 -0.08 -0.04 0.89 -0.43 1ofuY1 LEU 104 H -0.15 0.22 0.11 -0.55 8.37 8.02 1ofuY1 LEU 104 HA -0.03 0.23 1.04 -0.75 4.35 4.84 1ofuY1 LEU 104 HB2 -0.13 -0.00 -0.06 -0.04 1.64 1.40 1ofuY1 LEU 104 HB3 -0.07 -0.04 0.13 -0.04 1.64 1.62 1ofuY1 LEU 104 HG -0.05 0.02 -0.03 -0.04 1.64 1.54 1ofuY1 LEU 104 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 1ofuY1 LEU 104 HD23 -0.00 0.03 -0.25 -0.04 0.89 0.62 1ofuY1 LEU 105 H -0.01 0.71 0.34 -0.55 8.37 8.87 1ofuY1 LEU 105 HA -0.03 0.16 0.99 -0.75 4.35 4.72 1ofuY1 LEU 105 HB2 -0.01 -0.04 0.02 -0.04 1.64 1.58 1ofuY1 LEU 105 HB3 -0.02 0.02 0.07 -0.04 1.64 1.66 1ofuY1 LEU 105 HG -0.07 0.03 -0.20 -0.04 1.64 1.35 1ofuY1 LEU 105 HD13 -0.05 0.00 -0.09 -0.04 0.93 0.76 1ofuY1 LEU 105 HD23 -0.11 0.03 -0.22 -0.04 0.89 0.55 1ofuY1 GLN 106 H -0.01 0.16 0.18 -0.55 8.47 8.25 1ofuY1 GLN 106 HA -0.01 0.16 0.95 -0.75 4.36 4.70 1ofuY1 GLN 106 HB2 -0.01 0.00 0.08 -0.04 2.15 2.17 1ofuY1 GLN 106 HB3 -0.01 -0.00 -0.00 -0.04 2.02 1.96 1ofuY1 GLN 106 HG2 -0.01 0.02 -0.14 -0.04 2.40 2.23 1ofuY1 GLN 106 HG3 -0.02 -0.00 -0.03 -0.04 2.39 2.30 1ofuY1 GLN 106 HE21 -0.08 0.14 -0.08 -0.04 6.97 6.92 1ofuY1 GLN 106 HE22 -0.02 -0.01 -0.14 -0.04 7.69 7.47 1ofuY1 ALA 107 H -0.01 0.37 0.18 -0.55 8.40 8.39 1ofuY1 ALA 107 HA 0.00 0.11 0.58 -0.75 4.34 4.28 1ofuY1 ALA 107 HB3 0.02 0.01 -0.20 -0.04 1.41 1.19 1ofuY1 LYS 108 H 0.00 0.14 0.12 -0.55 8.42 8.12 1ofuY1 LYS 108 HA -0.01 0.15 0.48 -0.75 4.32 4.19 1ofuY1 LYS 108 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 1ofuY1 LYS 108 HB3 -0.00 0.05 0.11 -0.04 1.79 1.90 1ofuY1 LYS 108 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 1ofuY1 LYS 108 HG3 0.00 -0.09 0.01 -0.04 1.46 1.34 1ofuY1 LYS 108 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1ofuY1 LYS 108 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1ofuY1 LYS 108 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1ofuY1 LYS 108 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1ofuY1 ASP 109 H 0.01 0.05 0.00 -0.55 8.40 7.91 1ofuY1 ASP 109 HA 0.01 0.30 0.54 -0.75 4.63 4.71 1ofuY1 ASP 109 HB2 0.01 -0.06 0.19 -0.04 2.71 2.81 1ofuY1 ASP 109 HB3 0.00 0.24 -0.07 -0.04 2.70 2.83 1ofuY1 ASN 110 H 0.02 0.27 0.16 -0.55 8.53 8.44 1ofuY1 ASN 110 HA 0.04 0.14 0.37 -0.75 4.76 4.55 1ofuY1 ASN 110 HB2 0.02 -0.04 0.16 -0.04 2.88 2.99 1ofuY1 ASN 110 HB3 0.03 0.05 0.00 -0.04 2.79 2.83 1ofuY1 ASN 110 HD21 0.02 0.12 0.11 -0.04 7.03 7.25 1ofuY1 ASN 110 HD22 0.02 -0.07 0.13 -0.04 7.74 7.78 1ofuY1 ALA 111 H 0.01 0.12 -0.15 -0.55 8.40 7.84 1ofuY1 ALA 111 HA 0.01 0.10 0.41 -0.75 4.34 4.11 1ofuY1 ALA 111 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1ofuY1 ALA 112 H 0.01 0.09 -0.27 -0.55 8.40 7.68 1ofuY1 ALA 112 HA 0.01 0.11 0.50 -0.75 4.34 4.21 1ofuY1 ALA 112 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1ofuY1 ALA 113 H 0.03 0.64 -0.04 -0.55 8.40 8.48 1ofuY1 ALA 113 HA 0.04 0.05 0.32 -0.75 4.34 4.00 1ofuY1 ALA 113 HB3 0.06 0.03 -0.05 -0.04 1.41 1.41 1ofuY1 LEU 114 H 0.03 0.54 -0.24 -0.55 8.37 8.15 1ofuY1 LEU 114 HA 0.03 0.03 0.38 -0.75 4.35 4.04 1ofuY1 LEU 114 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1ofuY1 LEU 114 HB3 0.01 0.08 0.09 -0.04 1.64 1.79 1ofuY1 LEU 114 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1ofuY1 LEU 114 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 1ofuY1 LEU 114 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1ofuY1 ALA 115 H 0.02 0.41 -0.13 -0.55 8.40 8.15 1ofuY1 ALA 115 HA 0.01 0.04 0.45 -0.75 4.34 4.08 1ofuY1 ALA 115 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1ofuY1 LEU 116 H 0.02 0.61 -0.16 -0.55 8.37 8.30 1ofuY1 LEU 116 HA 0.01 0.02 0.39 -0.75 4.35 4.02 1ofuY1 LEU 116 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 1ofuY1 LEU 116 HB3 0.03 0.05 -0.04 -0.04 1.64 1.63 1ofuY1 LEU 116 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1ofuY1 LEU 116 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 1ofuY1 LEU 116 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1ofuY1 SER 117 H 0.03 0.57 -0.28 -0.55 8.46 8.24 1ofuY1 SER 117 HA 0.04 0.03 0.32 -0.75 4.49 4.11 1ofuY1 SER 117 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 1ofuY1 SER 117 HB3 0.05 -0.03 -0.08 -0.04 3.93 3.83 1ofuY1 CYS 118 H 0.02 0.49 -0.14 -0.55 8.50 8.33 1ofuY1 CYS 118 HA 0.03 0.04 0.36 -0.75 4.58 4.25 1ofuY1 CYS 118 HB2 0.01 0.08 0.10 -0.04 2.97 3.12 1ofuY1 CYS 118 HB3 0.01 -0.02 0.00 -0.04 2.97 2.93 1ofuY1 GLU 119 H 0.02 0.45 -0.31 -0.55 8.60 8.21 1ofuY1 GLU 119 HA 0.02 0.02 0.40 -0.75 4.29 3.97 1ofuY1 GLU 119 HB2 0.01 0.13 0.13 -0.04 2.09 2.32 1ofuY1 GLU 119 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 1ofuY1 GLU 119 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 1ofuY1 GLU 119 HG3 0.01 0.00 -0.09 -0.04 2.34 2.23 1ofuY1 ALA 120 H 0.02 0.58 -0.10 -0.55 8.40 8.35 1ofuY1 ALA 120 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 1ofuY1 ALA 120 HB3 0.01 0.01 0.01 -0.04 1.41 1.39 1ofuY1 LEU 121 H 0.03 0.40 -0.39 -0.55 8.37 7.86 1ofuY1 LEU 121 HA 0.03 0.05 0.36 -0.75 4.35 4.04 1ofuY1 LEU 121 HB2 0.03 0.03 0.02 -0.04 1.64 1.68 1ofuY1 LEU 121 HB3 0.04 0.03 -0.46 -0.04 1.64 1.20 1ofuY1 LEU 121 HG 0.03 0.01 -0.06 -0.04 1.64 1.59 1ofuY1 LEU 121 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.79 1ofuY1 LEU 121 HD23 0.04 0.00 -0.23 -0.04 0.89 0.65 1ofuY1 ARG 122 H 0.02 0.61 -0.05 -0.55 8.46 8.49 1ofuY1 ARG 122 HA 0.02 0.07 0.38 -0.75 4.34 4.06 1ofuY1 ARG 122 HB2 0.02 0.12 0.19 -0.04 1.90 2.19 1ofuY1 ARG 122 HB3 0.02 0.06 0.20 -0.04 1.80 2.04 1ofuY1 ARG 122 HG2 0.02 0.01 -0.13 -0.04 1.67 1.52 1ofuY1 ARG 122 HG3 0.02 -0.03 0.03 -0.04 1.67 1.64 1ofuY1 ARG 122 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1ofuY1 ARG 122 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1ofuY1 LEU 123 H 0.03 0.58 -0.16 -0.55 8.37 8.27 1ofuY1 LEU 123 HA 0.03 -0.01 0.34 -0.75 4.35 3.95 1ofuY1 LEU 123 HB2 0.04 0.07 0.06 -0.04 1.64 1.76 1ofuY1 LEU 123 HB3 0.04 -0.06 0.00 -0.04 1.64 1.59 1ofuY1 LEU 123 HG 0.03 -0.05 0.01 -0.04 1.64 1.59 1ofuY1 LEU 123 HD13 0.02 0.12 -0.00 -0.04 0.93 1.02 1ofuY1 LEU 123 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1ofuY1 GLY 124 H 0.04 0.39 -0.69 -0.55 8.43 7.63 1ofuY1 GLY 124 HA2 0.04 0.16 0.35 -0.51 4.01 4.05 1ofuY1 GLY 124 HA3 0.04 0.07 0.39 -0.51 4.01 3.99 1ofuY1 ARG 125 H 0.07 0.10 -0.23 -0.55 8.46 7.86 1ofuY1 ARG 125 HA 0.08 0.23 0.78 -0.75 4.34 4.67 1ofuY1 ARG 125 HB2 0.11 0.02 -0.05 -0.04 1.90 1.94 1ofuY1 ARG 125 HB3 0.24 -0.07 -0.05 -0.04 1.80 1.88 1ofuY1 ARG 125 HG2 0.33 -0.08 0.04 -0.04 1.67 1.92 1ofuY1 ARG 125 HG3 0.12 0.06 0.15 -0.04 1.67 1.95 1ofuY1 ARG 125 HD2 0.13 -0.08 -0.01 -0.04 3.22 3.22 1ofuY1 ARG 125 HD3 0.08 -0.02 0.01 -0.04 3.22 3.26 1ofuY1 SER 126 H 0.07 0.20 -0.14 -0.55 8.46 8.05 1ofuY1 SER 126 HA 0.07 0.11 0.98 -0.75 4.49 4.89 1ofuY1 SER 126 HB2 0.03 -0.01 -0.17 -0.04 3.95 3.75 1ofuY1 SER 126 HB3 -0.03 0.11 -0.12 -0.04 3.93 3.85 1ofuY1 HIS 127 H -0.29 0.45 0.12 -0.55 8.41 8.15 1ofuY1 HIS 127 HA 0.03 0.17 0.54 -0.75 4.63 4.62 1ofuY1 HIS 127 HB2 0.02 -0.09 0.10 -0.04 3.26 3.25 1ofuY1 HIS 127 HB3 0.02 0.02 0.05 -0.04 3.20 3.25 1ofuY1 HIS 127 HD2 0.02 0.14 -0.00 -0.04 6.97 7.09 1ofuY1 HIS 127 HE1 0.05 -0.05 -0.01 -0.04 7.75 7.70 1ofuY1 THR 128 H -0.26 0.30 0.03 -0.55 8.28 7.80 1ofuY1 THR 128 HA 0.07 0.29 0.91 -0.75 4.39 4.90 1ofuY1 THR 128 HB 0.14 -0.06 0.03 -0.04 4.32 4.39 1ofuY1 THR 128 HG23 0.03 -0.01 -0.18 -0.04 1.22 1.01 1ofuY1 VAL 129 H 0.01 0.67 0.30 -0.55 8.24 8.67 1ofuY1 VAL 129 HA 0.01 0.26 1.03 -0.75 4.13 4.67 1ofuY1 VAL 129 HB 0.02 -0.03 0.12 -0.04 2.12 2.19 1ofuY1 VAL 129 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1ofuY1 VAL 129 HG23 0.02 0.00 -0.30 -0.04 0.95 0.64 1ofuY1 VAL 130 H 0.02 0.84 0.38 -0.55 8.24 8.94 1ofuY1 VAL 130 HA -0.20 0.35 1.12 -0.75 4.13 4.65 1ofuY1 VAL 130 HB -0.01 -0.10 0.17 -0.04 2.12 2.15 1ofuY1 VAL 130 HG13 -0.97 -0.00 -0.14 -0.04 0.97 -0.19 1ofuY1 VAL 130 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 1ofuY1 SER 131 H -0.25 0.67 0.47 -0.55 8.46 8.80 1ofuY1 SER 131 HA 0.13 0.25 0.87 -0.75 4.49 4.98 1ofuY1 SER 131 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 1ofuY1 SER 131 HB3 0.06 -0.08 0.05 -0.04 3.93 3.92 1ofuY1 TRP 132 H 0.30 0.25 0.04 -0.55 7.97 8.02 1ofuY1 TRP 132 HA 0.00 0.37 0.94 -0.75 4.62 5.17 1ofuY1 TRP 132 HB2 -0.01 0.18 0.13 -0.04 3.23 3.48 1ofuY1 TRP 132 HB3 -0.02 -0.07 0.27 -0.04 3.23 3.37 1ofuY1 TRP 132 HD1 -0.04 -0.06 -0.03 -0.04 7.22 7.06 1ofuY1 TRP 132 HE1 -0.06 -0.04 -0.09 -0.04 10.20 9.97 1ofuY1 TRP 132 HE3 -0.01 0.20 -0.31 -0.04 7.59 7.43 1ofuY1 TRP 132 HZ2 -0.01 -0.02 -0.10 -0.04 7.44 7.27 1ofuY1 TRP 132 HZ3 -0.00 -0.05 -0.05 -0.04 7.13 6.98 1ofuY1 TRP 132 HH2 0.02 0.01 -0.09 -0.04 7.19 7.09 1ofuY1 LEU 133 H 0.05 0.10 -0.12 -0.55 8.37 7.85 1ofuY1 LEU 133 HA 0.09 0.14 0.87 -0.75 4.35 4.70 1ofuY1 LEU 133 HB2 0.07 -0.02 0.02 -0.04 1.64 1.67 1ofuY1 LEU 133 HB3 0.05 0.05 -0.07 -0.04 1.64 1.63 1ofuY1 LEU 133 HG 0.09 -0.10 -0.12 -0.04 1.64 1.47 1ofuY1 LEU 133 HD13 0.05 0.00 -0.09 -0.04 0.93 0.86 1ofuY1 LEU 133 HD23 0.07 0.02 -0.06 -0.04 0.89 0.87 1ofuY1 GLU 134 H 0.06 0.24 0.07 -0.55 8.60 8.42 1ofuY1 GLU 134 HA 0.04 -0.12 0.31 -0.75 4.29 3.76 1ofuY1 GLU 134 HB2 0.03 -0.03 0.01 -0.04 2.09 2.07 1ofuY1 GLU 134 HB3 0.05 0.16 -0.13 -0.04 1.99 2.02 1ofuY1 GLU 134 HG2 0.07 0.03 -0.07 -0.04 2.34 2.33 1ofuY1 GLU 134 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1ofuY1 PRO 135 HA 0.02 0.11 0.33 -0.51 4.44 4.38 1ofuY1 PRO 135 HB2 0.01 -0.02 -0.07 -0.04 2.28 2.15 1ofuY1 PRO 135 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1ofuY1 PRO 135 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1ofuY1 PRO 135 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1ofuY1 PRO 135 HD2 0.01 0.01 0.27 -0.04 3.68 3.94 1ofuY1 PRO 135 HD3 0.02 0.20 0.40 -0.04 3.65 4.23 1ofuY1 LEU 136 H 0.01 0.29 0.03 -0.55 8.37 8.16 1ofuY1 LEU 136 HA 0.00 0.09 0.71 -0.75 4.35 4.39 1ofuY1 LEU 136 HB2 0.04 0.15 -0.29 -0.04 1.64 1.50 1ofuY1 LEU 136 HB3 0.03 0.02 0.04 -0.04 1.64 1.69 1ofuY1 LEU 136 HG -0.08 0.01 -0.21 -0.04 1.64 1.32 1ofuY1 LEU 136 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.82 1ofuY1 LEU 136 HD23 0.13 0.02 -0.11 -0.04 0.89 0.89 1ofuY1 SER 137 H -0.03 0.11 0.07 -0.55 8.46 8.06 1ofuY1 SER 137 HA -0.03 0.23 0.61 -0.75 4.49 4.54 1ofuY1 SER 137 HB2 -0.03 0.02 0.15 -0.04 3.95 4.06 1ofuY1 SER 137 HB3 -0.02 0.12 0.08 -0.04 3.93 4.07 1ofuY1 ARG 138 H -0.04 0.22 0.18 -0.55 8.46 8.27 1ofuY1 ARG 138 HA -0.09 0.15 0.37 -0.75 4.34 4.02 1ofuY1 ARG 138 HB2 -0.04 0.06 0.14 -0.04 1.90 2.03 1ofuY1 ARG 138 HB3 -0.04 -0.03 0.11 -0.04 1.80 1.80 1ofuY1 ARG 138 HG2 -0.04 0.01 -0.11 -0.04 1.67 1.49 1ofuY1 ARG 138 HG3 -0.06 0.03 0.07 -0.04 1.67 1.67 1ofuY1 ARG 138 HD2 -0.02 0.05 -0.00 -0.04 3.22 3.20 1ofuY1 ARG 138 HD3 -0.02 0.03 0.02 -0.04 3.22 3.20 1ofuY1 ALA 139 H -0.05 0.03 -0.24 -0.55 8.40 7.60 1ofuY1 ALA 139 HA -0.05 0.15 0.43 -0.75 4.34 4.11 1ofuY1 ALA 139 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1ofuY1 ALA 140 H -0.06 0.00 -0.17 -0.55 8.40 7.62 1ofuY1 ALA 140 HA -0.06 0.07 0.37 -0.75 4.34 3.97 1ofuY1 ALA 140 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1ofuY1 ARG 141 H -0.19 0.53 -0.31 -0.55 8.46 7.94 1ofuY1 ARG 141 HA -0.69 0.04 0.34 -0.75 4.34 3.27 1ofuY1 ARG 141 HB2 -0.29 0.09 0.08 -0.04 1.90 1.73 1ofuY1 ARG 141 HB3 -0.65 0.02 -0.07 -0.04 1.80 1.06 1ofuY1 ARG 141 HG2 -1.01 -0.01 -0.08 -0.04 1.67 0.53 1ofuY1 ARG 141 HG3 -0.27 0.05 -0.19 -0.04 1.67 1.21 1ofuY1 ARG 141 HD2 -0.13 -0.05 -0.10 -0.04 3.22 2.90 1ofuY1 ARG 141 HD3 -0.25 0.03 -0.08 -0.04 3.22 2.88 1ofuY1 LYS 142 H -0.15 0.40 -0.24 -0.55 8.42 7.87 1ofuY1 LYS 142 HA -0.09 0.05 0.48 -0.75 4.32 4.01 1ofuY1 LYS 142 HB2 -0.07 0.06 0.17 -0.04 1.87 1.99 1ofuY1 LYS 142 HB3 -0.06 0.08 0.19 -0.04 1.79 1.97 1ofuY1 LYS 142 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 1ofuY1 LYS 142 HG3 -0.03 -0.02 -0.10 -0.04 1.46 1.27 1ofuY1 LYS 142 HD2 -0.04 -0.02 0.10 -0.04 1.69 1.69 1ofuY1 LYS 142 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 1ofuY1 LYS 142 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1ofuY1 LYS 142 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.93 1ofuY1 GLN 143 H -0.08 0.60 -0.06 -0.55 8.47 8.38 1ofuY1 GLN 143 HA -0.03 0.02 0.38 -0.75 4.36 3.98 1ofuY1 GLN 143 HB2 -0.04 0.02 0.10 -0.04 2.15 2.19 1ofuY1 GLN 143 HB3 -0.04 0.09 0.11 -0.04 2.02 2.15 1ofuY1 GLN 143 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.31 1ofuY1 GLN 143 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1ofuY1 GLN 143 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.81 1ofuY1 GLN 143 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.63 1ofuY1 LEU 144 H -0.08 0.62 -0.13 -0.55 8.37 8.23 1ofuY1 LEU 144 HA 0.03 0.01 0.36 -0.75 4.35 3.99 1ofuY1 LEU 144 HB2 -0.09 0.09 0.11 -0.04 1.64 1.70 1ofuY1 LEU 144 HB3 0.17 -0.01 -0.05 -0.04 1.64 1.71 1ofuY1 LEU 144 HG -0.02 0.11 0.02 -0.04 1.64 1.71 1ofuY1 LEU 144 HD13 0.14 -0.03 -0.10 -0.04 0.93 0.90 1ofuY1 LEU 144 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.83 1ofuY1 SER 145 H -0.06 0.48 -0.28 -0.55 8.46 8.06 1ofuY1 SER 145 HA 0.09 0.01 0.35 -0.75 4.49 4.18 1ofuY1 SER 145 HB2 -0.02 0.08 0.18 -0.04 3.95 4.15 1ofuY1 SER 145 HB3 -0.02 0.08 0.21 -0.04 3.93 4.15 1ofuY1 ARG 146 H -0.01 0.70 -0.03 -0.55 8.46 8.57 1ofuY1 ARG 146 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1ofuY1 ARG 146 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.96 1ofuY1 ARG 146 HB3 -0.00 0.08 0.17 -0.04 1.80 2.00 1ofuY1 ARG 146 HG2 0.00 0.02 -0.20 -0.04 1.67 1.46 1ofuY1 ARG 146 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1ofuY1 ARG 146 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 1ofuY1 ARG 146 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1ofuY1 ALA 147 H 0.01 0.57 -0.13 -0.55 8.40 8.30 1ofuY1 ALA 147 HA 0.02 -0.00 0.37 -0.75 4.34 3.97 1ofuY1 ALA 147 HB3 0.02 0.04 0.15 -0.04 1.41 1.58 1ofuY1 ALA 148 H 0.04 0.44 -0.38 -0.55 8.40 7.95 1ofuY1 ALA 148 HA 0.04 0.00 0.25 -0.75 4.34 3.88 1ofuY1 ALA 148 HB3 0.06 0.09 0.00 -0.04 1.41 1.52 1ofuY1 GLN 149 H 0.03 0.47 -0.14 -0.55 8.47 8.28 1ofuY1 GLN 149 HA 0.02 0.01 0.45 -0.75 4.36 4.09 1ofuY1 GLN 149 HB2 0.02 0.06 0.16 -0.04 2.15 2.35 1ofuY1 GLN 149 HB3 0.02 -0.07 0.06 -0.04 2.02 1.98 1ofuY1 GLN 149 HG2 0.02 0.09 0.03 -0.04 2.40 2.51 1ofuY1 GLN 149 HG3 0.03 0.41 0.11 -0.04 2.39 2.89 1ofuY1 GLN 149 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.82 1ofuY1 GLN 149 HE22 0.01 -0.00 -0.25 -0.04 7.69 7.41 1ofuY1 LEU 150 H 0.02 0.47 -0.14 -0.55 8.37 8.18 1ofuY1 LEU 150 HA 0.02 -0.04 0.41 -0.75 4.35 3.98 1ofuY1 LEU 150 HB2 0.02 0.14 0.15 -0.04 1.64 1.91 1ofuY1 LEU 150 HB3 0.02 0.01 0.05 -0.04 1.64 1.67 1ofuY1 LEU 150 HG 0.01 0.10 0.05 -0.04 1.64 1.76 1ofuY1 LEU 150 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1ofuY1 LEU 150 HD23 0.01 -0.02 0.02 -0.04 0.89 0.85 1ofuY1 GLY 151 H 0.03 0.30 -0.35 -0.55 8.43 7.86 1ofuY1 GLY 151 HA2 0.03 0.12 0.61 -0.51 4.01 4.27 1ofuY1 GLY 151 HA3 0.03 0.27 0.36 -0.51 4.01 4.16 1ofuY1 GLN 152 H 0.02 0.31 -0.40 -0.55 8.47 7.85 1ofuY1 GLN 152 HA 0.02 -0.08 0.38 -0.75 4.36 3.93 1ofuY1 GLN 152 HB2 0.02 0.20 -0.15 -0.04 2.15 2.19 1ofuY1 GLN 152 HB3 0.02 -0.11 0.29 -0.04 2.02 2.19 1ofuY1 GLN 152 HG2 0.02 -0.10 0.04 -0.04 2.40 2.31 1ofuY1 GLN 152 HG3 0.02 -0.06 0.09 -0.04 2.39 2.40 1ofuY1 GLN 152 HE21 0.01 -0.02 0.05 -0.04 6.97 6.97 1ofuY1 GLN 152 HE22 0.02 -0.04 0.09 -0.04 7.69 7.71 1ofuY1 ALA 153 H 0.03 0.56 0.02 -0.55 8.40 8.46 1ofuY1 ALA 153 HA 0.06 0.18 0.91 -0.75 4.34 4.73 1ofuY1 ALA 153 HB3 0.05 0.01 -0.11 -0.04 1.41 1.32 1ofuY1 GLN 154 H 0.06 0.71 0.30 -0.55 8.47 9.00 1ofuY1 GLN 154 HA 0.02 0.12 1.07 -0.75 4.36 4.82 1ofuY1 GLN 154 HB2 0.05 0.05 0.22 -0.04 2.15 2.43 1ofuY1 GLN 154 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 1ofuY1 GLN 154 HG2 0.03 0.06 -0.06 -0.04 2.40 2.39 1ofuY1 GLN 154 HG3 0.01 -0.05 -0.03 -0.04 2.39 2.28 1ofuY1 GLN 154 HE21 0.01 0.26 -0.39 -0.04 6.97 6.82 1ofuY1 GLN 154 HE22 0.01 0.00 -0.25 -0.04 7.69 7.42 1ofuY1 SER 155 H 0.02 0.66 0.37 -0.55 8.46 8.97 1ofuY1 SER 155 HA 0.01 0.19 0.96 -0.75 4.49 4.89 1ofuY1 SER 155 HB2 0.10 0.07 -0.02 -0.04 3.95 4.05 1ofuY1 SER 155 HB3 0.16 -0.01 0.09 -0.04 3.93 4.14 1ofuY1 LEU 156 H -0.10 0.69 0.32 -0.55 8.37 8.73 1ofuY1 LEU 156 HA -0.35 0.21 1.02 -0.75 4.35 4.47 1ofuY1 LEU 156 HB2 -0.14 0.03 -0.16 -0.04 1.64 1.32 1ofuY1 LEU 156 HB3 -0.16 0.00 0.02 -0.04 1.64 1.47 1ofuY1 LEU 156 HG -0.28 -0.03 -0.38 -0.04 1.64 0.91 1ofuY1 LEU 156 HD13 -0.21 0.00 -0.18 -0.04 0.93 0.51 1ofuY1 LEU 156 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.60 1ofuY1 ASN 157 H -0.47 0.57 0.36 -0.55 8.53 8.44 1ofuY1 ASN 157 HA -0.27 0.18 1.09 -0.75 4.76 5.01 1ofuY1 ASN 157 HB2 0.10 -0.03 0.04 -0.04 2.88 2.95 1ofuY1 ASN 157 HB3 -0.05 -0.02 0.11 -0.04 2.79 2.78 1ofuY1 ASN 157 HD21 0.04 0.58 0.04 -0.04 7.03 7.65 1ofuY1 ASN 157 HD22 0.06 -0.08 -0.15 -0.04 7.74 7.53 1ofuY1 ILE 158 H -0.54 0.71 0.42 -0.55 8.25 8.30 1ofuY1 ILE 158 HA -0.23 0.35 1.13 -0.75 4.18 4.67 1ofuY1 ILE 158 HB -1.44 0.02 0.10 -0.04 1.89 0.53 1ofuY1 ILE 158 HG12 -0.27 0.01 -0.11 -0.04 1.49 1.08 1ofuY1 ILE 158 HG13 -0.56 -0.03 -0.44 -0.04 1.21 0.13 1ofuY1 ILE 158 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.68 1ofuY1 ILE 158 HD13 -0.35 -0.01 -0.12 -0.04 0.88 0.37 1ofuY1 ARG 159 H -0.06 0.67 0.39 -0.55 8.46 8.91 1ofuY1 ARG 159 HA 0.07 0.13 0.88 -0.75 4.34 4.66 1ofuY1 ARG 159 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 1ofuY1 ARG 159 HB3 0.03 0.02 -0.03 -0.04 1.80 1.77 1ofuY1 ARG 159 HG2 0.03 0.07 -0.13 -0.04 1.67 1.60 1ofuY1 ARG 159 HG3 -0.01 -0.04 -0.50 -0.04 1.67 1.08 1ofuY1 ARG 159 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 1ofuY1 ARG 159 HD3 0.01 -0.01 -0.17 -0.04 3.22 3.01 1ofuY1 LEU 160 H 0.11 0.18 0.15 -0.55 8.37 8.26 1ofuY1 LEU 160 HA 0.05 0.30 0.97 -0.75 4.35 4.91 1ofuY1 LEU 160 HB2 0.06 -0.03 0.02 -0.04 1.64 1.66 1ofuY1 LEU 160 HB3 0.04 -0.02 0.06 -0.04 1.64 1.67 1ofuY1 LEU 160 HG 0.25 -0.02 -0.21 -0.04 1.64 1.62 1ofuY1 LEU 160 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1ofuY1 LEU 160 HD23 0.10 0.03 -0.17 -0.04 0.89 0.81 1ofuY1 GLY 161 H 0.02 0.36 0.14 -0.55 8.43 8.40 1ofuY1 GLY 161 HA2 0.01 0.04 0.19 -0.51 4.01 3.73 1ofuY1 GLY 161 HA3 0.01 0.18 0.47 -0.51 4.01 4.16