============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 5 1.000 47.934 50.803 14.508 -99.200 -91.000 TRP 18 1.040 48.401 49.089 22.987 -99.200 -91.000 TRP6 18 1.020 50.638 49.849 22.896 -99.200 -91.000 TRP 19 1.040 50.142 47.519 26.188 -99.200 -91.000 TRP6 19 1.020 52.298 48.497 26.340 -99.200 -91.000 PHE 21 1.000 48.915 42.596 17.286 -99.200 -91.000 TYR 24 0.840 54.704 38.658 16.357 -99.200 -91.000 TYR 27 0.840 60.793 45.481 10.139 -99.200 -91.000 HIS 46 0.900 50.967 51.189 11.168 -99.200 -91.000 TYR 50 0.840 51.562 55.531 11.167 -99.200 -91.000 TYR 66 0.840 42.645 57.728 12.728 -99.200 -91.000 TYR 68 0.840 38.608 54.843 15.074 -99.200 -91.000 PHE 99 1.000 49.201 44.695 13.144 -99.200 -91.000 TYR 104 0.840 50.796 37.379 19.047 -99.200 -91.000 TYR 109 0.840 55.318 39.526 23.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owsB1 ASN 1 HA -0.10 0.28 0.04 -0.75 4.76 4.22 1owsB1 ASN 1 HB2 -0.10 0.08 0.07 -0.04 2.88 2.88 1owsB1 ASN 1 HB3 -0.13 0.06 -0.50 -0.04 2.79 2.18 1owsB1 ASN 1 HD21 -0.13 -0.02 -0.02 -0.04 7.03 6.82 1owsB1 ASN 1 HD22 -0.13 0.18 -0.17 -0.04 7.74 7.58 1owsB1 ILE 2 H -0.05 0.44 0.19 -0.55 8.25 8.28 1owsB1 ILE 2 HA 0.14 0.05 0.41 -0.75 4.18 4.02 1owsB1 ILE 2 HB 0.04 0.03 0.11 -0.04 1.89 2.03 1owsB1 ILE 2 HG12 -0.25 0.01 -0.41 -0.04 1.49 0.80 1owsB1 ILE 2 HG13 -0.31 -0.06 -0.04 -0.04 1.21 0.76 1owsB1 ILE 2 HG23 -0.06 -0.01 0.21 -0.04 0.93 1.03 1owsB1 ILE 2 HD13 -0.23 0.02 -0.01 -0.04 0.88 0.61 1owsB1 LYS 3 H -0.11 0.19 -0.20 -0.55 8.42 7.75 1owsB1 LYS 3 HA -0.19 0.06 0.44 -0.75 4.32 3.88 1owsB1 LYS 3 HB2 -0.09 0.02 0.08 -0.04 1.87 1.84 1owsB1 LYS 3 HB3 -0.07 0.04 -0.06 -0.04 1.79 1.67 1owsB1 LYS 3 HG2 -0.05 0.04 0.02 -0.04 1.46 1.43 1owsB1 LYS 3 HG3 -0.08 0.00 0.04 -0.04 1.46 1.38 1owsB1 LYS 3 HD2 -0.16 -0.07 -0.08 -0.04 1.69 1.34 1owsB1 LYS 3 HD3 -0.09 0.04 0.03 -0.04 1.68 1.62 1owsB1 LYS 3 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.86 1owsB1 LYS 3 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.89 1owsB1 GLN 4 H -0.13 0.25 -0.31 -0.55 8.47 7.74 1owsB1 GLN 4 HA -0.02 0.03 0.41 -0.75 4.36 4.03 1owsB1 GLN 4 HB2 -0.42 0.35 0.09 -0.04 2.15 2.12 1owsB1 GLN 4 HB3 -0.36 -0.07 -0.01 -0.04 2.02 1.54 1owsB1 GLN 4 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 1owsB1 GLN 4 HG3 -0.19 -0.08 0.01 -0.04 2.39 2.08 1owsB1 GLN 4 HE21 -0.07 0.57 0.17 -0.04 6.97 7.60 1owsB1 GLN 4 HE22 0.12 -0.08 0.04 -0.04 7.69 7.73 1owsB1 PHE 5 H 0.11 0.42 -0.17 -0.55 8.34 8.15 1owsB1 PHE 5 HA -0.07 0.02 0.43 -0.75 4.62 4.25 1owsB1 PHE 5 HB2 0.08 0.07 0.00 -0.04 3.15 3.26 1owsB1 PHE 5 HB3 -0.04 0.03 0.13 -0.04 3.06 3.14 1owsB1 PHE 5 HD2 -0.06 -0.01 -0.02 -0.04 7.28 7.15 1owsB1 PHE 5 HE2 -0.20 0.05 -0.03 -0.04 7.38 7.16 1owsB1 PHE 5 HZ -0.49 0.00 -0.10 -0.04 7.32 6.69 1owsB1 ASN 6 H -0.16 0.75 -0.09 -0.55 8.53 8.47 1owsB1 ASN 6 HA -0.36 -0.03 0.36 -0.75 4.76 3.97 1owsB1 ASN 6 HB2 -0.31 0.19 0.17 -0.04 2.88 2.89 1owsB1 ASN 6 HB3 -0.44 -0.11 0.03 -0.04 2.79 2.22 1owsB1 ASN 6 HD21 -2.02 -0.01 -0.03 -0.04 7.03 4.93 1owsB1 ASN 6 HD22 -1.35 -0.03 0.01 -0.04 7.74 6.33 1owsB1 ASN 7 H -0.06 0.37 -0.37 -0.55 8.53 7.91 1owsB1 ASN 7 HA 0.05 0.02 0.46 -0.75 4.76 4.53 1owsB1 ASN 7 HB2 0.12 0.11 0.09 -0.04 2.88 3.15 1owsB1 ASN 7 HB3 0.14 -0.04 -0.02 -0.04 2.79 2.84 1owsB1 ASN 7 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 1owsB1 ASN 7 HD22 0.04 0.05 -0.02 -0.04 7.74 7.77 1owsB1 MET 8 H -0.05 0.51 -0.15 -0.55 8.47 8.24 1owsB1 MET 8 HA 0.09 -0.04 0.29 -0.75 4.52 4.12 1owsB1 MET 8 HB2 -0.00 0.12 0.18 -0.04 2.15 2.41 1owsB1 MET 8 HB3 -0.01 -0.03 -0.11 -0.04 2.03 1.84 1owsB1 MET 8 HG2 -0.13 -0.08 -0.07 -0.04 2.63 2.31 1owsB1 MET 8 HG3 -0.27 0.18 -0.08 -0.04 2.56 2.35 1owsB1 MET 8 HE3 -0.15 -0.00 -0.12 -0.04 2.10 1.79 1owsB1 ILE 9 H -0.21 0.61 -0.25 -0.55 8.25 7.85 1owsB1 ILE 9 HA -0.07 -0.01 0.31 -0.75 4.18 3.65 1owsB1 ILE 9 HB -0.06 0.28 0.11 -0.04 1.89 2.18 1owsB1 ILE 9 HG12 -0.26 -0.04 -0.04 -0.04 1.49 1.12 1owsB1 ILE 9 HG13 -0.85 0.14 0.01 -0.04 1.21 0.47 1owsB1 ILE 9 HG23 0.17 -0.01 -0.32 -0.04 0.93 0.73 1owsB1 ILE 9 HD13 -0.38 -0.04 -0.06 -0.04 0.88 0.37 1owsB1 GLU 10 H 0.04 0.29 -0.27 -0.55 8.60 8.12 1owsB1 GLU 10 HA 0.09 0.22 0.14 -0.75 4.29 3.98 1owsB1 GLU 10 HB2 0.09 -0.00 0.14 -0.04 2.09 2.27 1owsB1 GLU 10 HB3 0.07 -0.03 -0.07 -0.04 1.99 1.92 1owsB1 GLU 10 HG2 0.08 0.15 0.16 -0.04 2.34 2.69 1owsB1 GLU 10 HG3 0.13 -0.09 0.14 -0.04 2.34 2.47 1owsB1 CYS 11 H 0.06 0.45 -0.37 -0.55 8.50 8.09 1owsB1 CYS 11 HA 0.06 -0.05 0.38 -0.75 4.58 4.21 1owsB1 CYS 11 HB2 0.10 -0.02 0.04 -0.04 2.97 3.05 1owsB1 CYS 11 HB3 0.07 0.24 0.08 -0.04 2.97 3.32 1owsB1 THR 12 H 0.04 0.34 -0.16 -0.55 8.28 7.94 1owsB1 THR 12 HA 0.03 0.12 0.67 -0.75 4.39 4.46 1owsB1 THR 12 HB 0.02 -0.03 0.09 -0.04 4.32 4.35 1owsB1 THR 12 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 1owsB1 VAL 13 H 0.06 0.41 -0.23 -0.55 8.24 7.93 1owsB1 VAL 13 HA 0.06 0.15 0.81 -0.75 4.13 4.40 1owsB1 VAL 13 HB 0.18 0.01 0.03 -0.04 2.12 2.29 1owsB1 VAL 13 HG13 0.12 -0.05 -0.05 -0.04 0.97 0.95 1owsB1 VAL 13 HG23 0.13 0.02 -0.27 -0.04 0.95 0.79 1owsB1 PRO 14 HA 0.05 0.10 0.54 -0.51 4.44 4.62 1owsB1 PRO 14 HB2 0.02 -0.07 0.02 -0.04 2.28 2.21 1owsB1 PRO 14 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 1owsB1 PRO 14 HG2 0.03 -0.07 0.03 -0.04 2.03 1.98 1owsB1 PRO 14 HG3 0.04 0.28 0.11 -0.04 2.03 2.42 1owsB1 PRO 14 HD2 0.03 0.02 -0.00 -0.04 3.68 3.69 1owsB1 PRO 14 HD3 0.04 0.10 -0.87 -0.04 3.65 2.89 1owsB1 ALA 15 H 0.02 0.12 -0.27 -0.55 8.40 7.72 1owsB1 ALA 15 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1owsB1 ALA 15 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1owsB1 ARG 17 H 0.02 0.48 -0.57 -0.55 8.46 7.85 1owsB1 ARG 17 HA -0.08 0.11 0.81 -0.75 4.34 4.42 1owsB1 ARG 17 HB2 0.03 0.10 -0.07 -0.04 1.90 1.92 1owsB1 ARG 17 HB3 -0.15 -0.06 0.07 -0.04 1.80 1.62 1owsB1 ARG 17 HG2 -0.31 -0.02 -0.02 -0.04 1.67 1.28 1owsB1 ARG 17 HG3 -0.14 -0.03 -0.42 -0.04 1.67 1.04 1owsB1 ARG 17 HD2 -0.07 0.06 -0.10 -0.04 3.22 3.06 1owsB1 ARG 17 HD3 -0.57 -0.04 -0.08 -0.04 3.22 2.49 1owsB1 SER 18 H -0.06 0.10 0.16 -0.55 8.46 8.11 1owsB1 SER 18 HA 0.16 0.29 0.82 -0.75 4.49 5.00 1owsB1 SER 18 HB2 0.21 -0.04 0.13 -0.04 3.95 4.21 1owsB1 SER 18 HB3 0.09 0.14 -0.02 -0.04 3.93 4.10 1owsB1 TRP 19 H 0.45 0.24 0.13 -0.55 7.97 8.24 1owsB1 TRP 19 HA 0.24 0.14 0.36 -0.75 4.62 4.60 1owsB1 TRP 19 HB2 -0.14 0.04 0.05 -0.04 3.23 3.14 1owsB1 TRP 19 HB3 -0.12 0.14 0.19 -0.04 3.23 3.40 1owsB1 TRP 19 HD1 -0.06 0.03 0.08 -0.04 7.22 7.23 1owsB1 TRP 19 HE1 -0.23 0.04 -0.00 -0.04 10.20 9.97 1owsB1 TRP 19 HE3 -0.22 0.00 -0.20 -0.04 7.59 7.13 1owsB1 TRP 19 HZ2 -1.02 0.02 -0.02 -0.04 7.44 6.38 1owsB1 TRP 19 HZ3 -0.35 0.07 -0.04 -0.04 7.13 6.77 1owsB1 TRP 19 HH2 -0.91 0.04 -0.02 -0.04 7.19 6.25 1owsB1 TRP 20 H -0.63 0.08 -0.31 -0.55 7.97 6.57 1owsB1 TRP 20 HA -1.07 0.07 0.35 -0.75 4.62 3.21 1owsB1 TRP 20 HB2 -0.47 -0.01 0.00 -0.04 3.23 2.71 1owsB1 TRP 20 HB3 -0.40 0.07 -0.04 -0.04 3.23 2.82 1owsB1 TRP 20 HD1 -0.33 -0.01 0.01 -0.04 7.22 6.85 1owsB1 TRP 20 HE1 0.23 0.02 -0.00 -0.04 10.20 10.41 1owsB1 TRP 20 HE3 -0.44 -0.03 0.05 -0.04 7.59 7.12 1owsB1 TRP 20 HZ2 0.29 0.01 -0.01 -0.04 7.44 7.69 1owsB1 TRP 20 HZ3 -0.06 0.04 -0.01 -0.04 7.13 7.05 1owsB1 TRP 20 HH2 0.15 0.02 -0.01 -0.04 7.19 7.31 1owsB1 ASP 21 H -0.17 0.40 -0.39 -0.55 8.40 7.70 1owsB1 ASP 21 HA -0.16 0.07 0.40 -0.75 4.63 4.18 1owsB1 ASP 21 HB2 -0.74 0.16 0.03 -0.04 2.71 2.11 1owsB1 ASP 21 HB3 -0.53 -0.01 0.01 -0.04 2.70 2.14 1owsB1 PHE 22 H -0.03 0.54 -0.40 -0.55 8.34 7.90 1owsB1 PHE 22 HA 0.04 0.11 0.73 -0.75 4.62 4.75 1owsB1 PHE 22 HB2 -0.01 0.13 0.02 -0.04 3.15 3.24 1owsB1 PHE 22 HB3 -0.25 -0.08 0.04 -0.04 3.06 2.73 1owsB1 PHE 22 HD2 -0.33 -0.04 -0.05 -0.04 7.28 6.81 1owsB1 PHE 22 HE2 -0.15 0.03 -0.17 -0.04 7.38 7.05 1owsB1 PHE 22 HZ -0.02 0.08 -0.16 -0.04 7.32 7.18 1owsB1 ALA 23 H 0.07 0.16 -0.18 -0.55 8.40 7.90 1owsB1 ALA 23 HA 0.24 0.02 0.32 -0.75 4.34 4.16 1owsB1 ALA 23 HB3 -0.16 -0.00 0.07 -0.04 1.41 1.27 1owsB1 ASP 24 H 0.23 0.12 -0.41 -0.55 8.40 7.79 1owsB1 ASP 24 HA 0.07 0.29 0.80 -0.75 4.63 5.04 1owsB1 ASP 24 HB2 0.05 -0.01 -0.16 -0.04 2.71 2.55 1owsB1 ASP 24 HB3 -0.19 -0.04 0.15 -0.04 2.70 2.58 1owsB1 TYR 25 H 0.22 0.64 -0.07 -0.55 8.29 8.52 1owsB1 TYR 25 HA -0.02 0.14 1.16 -0.75 4.56 5.09 1owsB1 TYR 25 HB2 0.08 0.20 0.00 -0.04 3.06 3.30 1owsB1 TYR 25 HB3 0.06 -0.04 0.11 -0.04 2.98 3.08 1owsB1 TYR 25 HD2 -0.21 -0.01 -0.25 -0.04 7.15 6.64 1owsB1 TYR 25 HE2 -0.48 -0.16 -0.05 -0.04 6.85 6.12 1owsB1 GLY 26 H -0.50 0.79 0.34 -0.55 8.43 8.52 1owsB1 GLY 26 HA2 -0.17 0.07 0.38 -0.51 4.01 3.78 1owsB1 GLY 26 HA3 0.06 -0.16 0.51 -0.51 4.01 3.91 1owsB1 CYS 27 H 0.14 0.01 0.19 -0.55 8.50 8.29 1owsB1 CYS 27 HA -0.06 0.21 0.67 -0.75 4.58 4.64 1owsB1 CYS 27 HB2 0.06 -0.05 -0.01 -0.04 2.97 2.92 1owsB1 CYS 27 HB3 -0.27 0.38 0.22 -0.04 2.97 3.26 1owsB1 TYR 28 H 0.21 0.22 -0.27 -0.55 8.29 7.90 1owsB1 TYR 28 HA 0.07 0.14 0.76 -0.75 4.56 4.78 1owsB1 TYR 28 HB2 0.11 -0.05 0.02 -0.04 3.06 3.09 1owsB1 TYR 28 HB3 0.10 0.06 -0.22 -0.04 2.98 2.88 1owsB1 TYR 28 HD2 0.06 -0.06 -0.07 -0.04 7.15 7.04 1owsB1 TYR 28 HE2 0.03 -0.01 -0.22 -0.04 6.85 6.62 1owsB1 CYS 29 H 0.30 0.05 0.11 -0.55 8.50 8.41 1owsB1 CYS 29 HA 0.26 -0.04 0.36 -0.75 4.58 4.40 1owsB1 CYS 29 HB2 0.28 -0.08 0.28 -0.04 2.97 3.40 1owsB1 CYS 29 HB3 0.22 0.28 0.19 -0.04 2.97 3.63 1owsB1 GLY 30 H 0.22 0.07 0.30 -0.55 8.43 8.47 1owsB1 GLY 30 HA2 0.20 -0.07 0.48 -0.51 4.01 4.11 1owsB1 GLY 30 HA3 0.15 0.16 0.68 -0.51 4.01 4.48 1owsB1 SER 31 H 0.12 0.51 0.03 -0.55 8.46 8.58 1owsB1 SER 31 HA 0.10 0.08 0.65 -0.75 4.49 4.57 1owsB1 SER 31 HB2 0.06 0.03 -0.15 -0.04 3.95 3.85 1owsB1 SER 31 HB3 0.02 -0.12 0.16 -0.04 3.93 3.95 1owsB1 GLY 33 H -0.01 0.15 0.11 -0.55 8.43 8.14 1owsB1 GLY 33 HA2 -0.03 0.03 0.52 -0.51 4.01 4.02 1owsB1 GLY 33 HA3 0.11 0.04 0.42 -0.51 4.01 4.07 1owsB1 SER 34 H -1.08 0.27 0.15 -0.55 8.46 7.25 1owsB1 SER 34 HA -0.12 -0.04 0.39 -0.75 4.49 3.96 1owsB1 SER 34 HB2 -0.08 0.03 0.36 -0.04 3.95 4.22 1owsB1 SER 34 HB3 -0.15 -0.08 -0.29 -0.04 3.93 3.38 1owsB1 GLY 35 H -0.05 0.05 0.16 -0.55 8.43 8.05 1owsB1 GLY 35 HA2 -0.01 -0.08 0.22 -0.51 4.01 3.63 1owsB1 GLY 35 HA3 -0.07 0.08 0.53 -0.51 4.01 4.05 1owsB1 SER 36 H 0.03 0.17 0.15 -0.55 8.46 8.26 1owsB1 SER 36 HA 0.14 0.18 0.87 -0.75 4.49 4.93 1owsB1 SER 36 HB2 0.05 -0.05 0.03 -0.04 3.95 3.94 1owsB1 SER 36 HB3 0.04 0.02 0.16 -0.04 3.93 4.11 1owsB1 PRO 37 HA 0.25 -0.09 0.35 -0.51 4.44 4.45 1owsB1 PRO 37 HB2 0.05 0.03 -0.03 -0.04 2.28 2.29 1owsB1 PRO 37 HB3 0.03 -0.02 -0.10 -0.04 2.02 1.89 1owsB1 PRO 37 HG2 -0.04 0.02 0.06 -0.04 2.03 2.04 1owsB1 PRO 37 HG3 -0.16 0.06 0.06 -0.04 2.03 1.95 1owsB1 PRO 37 HD2 0.08 0.07 0.19 -0.04 3.68 3.99 1owsB1 PRO 37 HD3 0.22 0.32 0.25 -0.04 3.65 4.40 1owsB1 THR 38 H 0.14 -0.09 0.22 -0.55 8.28 8.00 1owsB1 THR 38 HA 0.05 0.31 0.84 -0.75 4.39 4.83 1owsB1 THR 38 HB 0.05 -0.18 0.21 -0.04 4.32 4.36 1owsB1 THR 38 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 1owsB1 ASP 39 H 0.11 0.04 0.12 -0.55 8.40 8.12 1owsB1 ASP 39 HA 0.06 0.24 0.39 -0.75 4.63 4.56 1owsB1 ASP 39 HB2 0.09 -0.12 0.25 -0.04 2.71 2.89 1owsB1 ASP 39 HB3 0.07 0.24 0.10 -0.04 2.70 3.07 1owsB1 ASP 40 H 0.06 0.24 0.17 -0.55 8.40 8.33 1owsB1 ASP 40 HA 0.04 0.12 0.44 -0.75 4.63 4.48 1owsB1 ASP 40 HB2 0.05 -0.01 0.23 -0.04 2.71 2.95 1owsB1 ASP 40 HB3 0.04 0.09 0.07 -0.04 2.70 2.86 1owsB1 LEU 41 H 0.07 0.19 0.00 -0.55 8.37 8.08 1owsB1 LEU 41 HA 0.07 0.17 0.40 -0.75 4.35 4.24 1owsB1 LEU 41 HB2 -0.08 0.26 0.08 -0.04 1.64 1.86 1owsB1 LEU 41 HB3 -0.09 -0.14 0.11 -0.04 1.64 1.48 1owsB1 LEU 41 HG -0.55 -0.06 -0.22 -0.04 1.64 0.77 1owsB1 LEU 41 HD13 -0.16 0.03 -0.01 -0.04 0.93 0.75 1owsB1 LEU 41 HD23 -1.20 0.03 -0.06 -0.04 0.89 -0.39 1owsB1 ASP 42 H 0.21 0.06 -0.19 -0.55 8.40 7.93 1owsB1 ASP 42 HA 0.24 0.09 0.37 -0.75 4.63 4.57 1owsB1 ASP 42 HB2 0.29 0.09 0.17 -0.04 2.71 3.21 1owsB1 ASP 42 HB3 0.16 -0.11 0.17 -0.04 2.70 2.88 1owsB1 ARG 43 H 0.08 0.33 -0.93 -0.55 8.46 7.38 1owsB1 ARG 43 HA -0.07 0.05 0.71 -0.75 4.34 4.27 1owsB1 ARG 43 HB2 0.03 0.12 0.21 -0.04 1.90 2.21 1owsB1 ARG 43 HB3 0.01 0.06 0.07 -0.04 1.80 1.90 1owsB1 ARG 43 HG2 -0.02 0.00 -0.00 -0.04 1.67 1.61 1owsB1 ARG 43 HG3 -0.06 -0.06 0.09 -0.04 1.67 1.60 1owsB1 ARG 43 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 1owsB1 ARG 43 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.08 1owsB1 CYS 44 H 0.09 0.54 0.22 -0.55 8.50 8.79 1owsB1 CYS 44 HA -0.00 0.02 0.38 -0.75 4.58 4.22 1owsB1 CYS 44 HB2 0.42 0.15 0.16 -0.04 2.97 3.67 1owsB1 CYS 44 HB3 -0.03 -0.01 -0.03 -0.04 2.97 2.86 1owsB1 CYS 45 H 0.20 0.32 -0.43 -0.55 8.50 8.03 1owsB1 CYS 45 HA 0.25 0.06 0.41 -0.75 4.58 4.54 1owsB1 CYS 45 HB2 0.20 0.02 0.00 -0.04 2.97 3.16 1owsB1 CYS 45 HB3 0.26 0.01 -0.11 -0.04 2.97 3.09 1owsB1 GLN 46 H -0.10 0.25 -0.24 -0.55 8.47 7.84 1owsB1 GLN 46 HA -0.33 0.05 0.44 -0.75 4.36 3.76 1owsB1 GLN 46 HB2 -0.72 0.04 0.21 -0.04 2.15 1.64 1owsB1 GLN 46 HB3 -0.23 0.09 0.25 -0.04 2.02 2.09 1owsB1 GLN 46 HG2 -0.19 -0.03 -0.19 -0.04 2.40 1.94 1owsB1 GLN 46 HG3 -0.50 -0.01 0.04 -0.04 2.39 1.88 1owsB1 GLN 46 HE21 -0.03 0.01 0.03 -0.04 6.97 6.95 1owsB1 GLN 46 HE22 -0.10 0.01 0.01 -0.04 7.69 7.57 1owsB1 THR 47 H -0.08 0.51 -0.04 -0.55 8.28 8.12 1owsB1 THR 47 HA -0.07 0.03 0.44 -0.75 4.39 4.04 1owsB1 THR 47 HB -0.06 -0.02 0.08 -0.04 4.32 4.28 1owsB1 THR 47 HG23 -0.06 0.06 0.02 -0.04 1.22 1.20 1owsB1 HIS 48 H 0.00 0.36 -0.39 -0.55 8.41 7.84 1owsB1 HIS 48 HA -0.26 0.04 0.42 -0.75 4.63 4.07 1owsB1 HIS 48 HB2 -0.23 0.09 0.11 -0.04 3.26 3.19 1owsB1 HIS 48 HB3 -0.14 0.11 0.14 -0.04 3.20 3.27 1owsB1 HIS 48 HD2 -0.55 0.04 -0.15 -0.04 6.97 6.26 1owsB1 HIS 48 HE1 -0.93 -0.02 -0.10 -0.04 7.75 6.65 1owsB1 ASP 49 H -0.08 0.59 -0.11 -0.55 8.40 8.25 1owsB1 ASP 49 HA -0.30 -0.02 0.41 -0.75 4.63 3.96 1owsB1 ASP 49 HB2 -0.00 0.14 0.18 -0.04 2.71 2.99 1owsB1 ASP 49 HB3 0.02 -0.06 0.06 -0.04 2.70 2.68 1owsB1 ASN 50 H -0.08 0.46 -0.18 -0.55 8.53 8.18 1owsB1 ASN 50 HA -0.03 0.00 0.35 -0.75 4.76 4.33 1owsB1 ASN 50 HB2 -0.06 0.06 0.19 -0.04 2.88 3.03 1owsB1 ASN 50 HB3 -0.04 -0.04 -0.01 -0.04 2.79 2.66 1owsB1 ASN 50 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.83 1owsB1 ASN 50 HD22 -0.06 -0.06 -0.08 -0.04 7.74 7.51 1owsB1 CYS 51 H -0.12 0.77 -0.17 -0.55 8.50 8.44 1owsB1 CYS 51 HA -0.04 -0.03 0.40 -0.75 4.58 4.15 1owsB1 CYS 51 HB2 -0.09 0.12 0.19 -0.04 2.97 3.15 1owsB1 CYS 51 HB3 -0.18 0.13 0.20 -0.04 2.97 3.07 1owsB1 TYR 52 H -0.18 0.61 -0.10 -0.55 8.29 8.07 1owsB1 TYR 52 HA -0.14 -0.05 0.41 -0.75 4.56 4.03 1owsB1 TYR 52 HB2 -0.23 0.20 0.22 -0.04 3.06 3.20 1owsB1 TYR 52 HB3 -0.14 -0.06 -0.00 -0.04 2.98 2.74 1owsB1 TYR 52 HD2 -0.21 0.00 -0.02 -0.04 7.15 6.88 1owsB1 TYR 52 HE2 -0.13 0.02 -0.05 -0.04 6.85 6.65 1owsB1 GLY 53 H 0.02 0.65 -0.14 -0.55 8.43 8.42 1owsB1 GLY 53 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 1owsB1 GLY 53 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1owsB1 ALA 54 H -0.00 0.53 -0.22 -0.55 8.40 8.16 1owsB1 ALA 54 HA -0.01 0.03 0.54 -0.75 4.34 4.14 1owsB1 ALA 54 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1owsB1 GLY 55 H 0.01 0.51 -0.06 -0.55 8.43 8.34 1owsB1 GLY 55 HA2 -0.02 0.00 0.47 -0.51 4.01 3.96 1owsB1 GLY 55 HA3 -0.02 0.01 0.31 -0.51 4.01 3.79 1owsB1 GLY 56 H -0.02 0.53 -0.13 -0.55 8.43 8.26 1owsB1 GLY 56 HA2 -0.05 0.21 0.49 -0.51 4.01 4.16 1owsB1 GLY 56 HA3 -0.04 -0.01 0.31 -0.51 4.01 3.77 1owsB1 GLY 57 H -0.02 0.24 -0.61 -0.55 8.43 7.50 1owsB1 GLY 57 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1owsB1 GLY 57 HA3 -0.01 0.04 0.25 -0.51 4.01 3.78 1owsB1 SER 58 H -0.02 0.44 -0.64 -0.55 8.46 7.69 1owsB1 SER 58 HA -0.01 -0.04 0.59 -0.75 4.49 4.27 1owsB1 SER 58 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.97 1owsB1 SER 58 HB3 -0.02 0.21 0.23 -0.04 3.93 4.30 1owsB1 THR 59 H -0.01 0.10 0.18 -0.55 8.28 8.00 1owsB1 THR 59 HA -0.02 0.04 0.33 -0.75 4.39 4.00 1owsB1 THR 59 HB -0.01 -0.04 0.04 -0.04 4.32 4.26 1owsB1 THR 59 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 1owsB1 GLY 60 H -0.02 0.12 0.15 -0.55 8.43 8.13 1owsB1 GLY 60 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 1owsB1 GLY 60 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.82 1owsB1 CYS 61 H -0.03 0.58 -0.43 -0.55 8.50 8.07 1owsB1 CYS 61 HA -0.04 -0.05 0.68 -0.75 4.58 4.41 1owsB1 CYS 61 HB2 -0.03 0.06 0.02 -0.04 2.97 2.98 1owsB1 CYS 61 HB3 -0.04 0.24 0.18 -0.04 2.97 3.31 1owsB1 ALA 62 H -0.07 0.15 0.10 -0.55 8.40 8.04 1owsB1 ALA 62 HA -0.11 0.27 0.89 -0.75 4.34 4.64 1owsB1 ALA 62 HB3 -0.07 0.01 0.03 -0.04 1.41 1.33 1owsB1 PRO 63 HA -0.31 0.09 0.38 -0.51 4.44 4.09 1owsB1 PRO 63 HB2 -1.08 -0.06 0.12 -0.04 2.28 1.22 1owsB1 PRO 63 HB3 -1.94 0.06 0.05 -0.04 2.02 0.15 1owsB1 PRO 63 HG2 -0.40 0.11 0.07 -0.04 2.03 1.78 1owsB1 PRO 63 HG3 -0.33 0.05 0.01 -0.04 2.03 1.72 1owsB1 PRO 63 HD2 -0.22 0.10 0.15 -0.04 3.68 3.67 1owsB1 PRO 63 HD3 -0.16 0.37 -0.18 -0.04 3.65 3.64 1owsB1 LYS 64 H -0.30 0.17 -0.06 -0.55 8.42 7.68 1owsB1 LYS 64 HA -0.10 -0.02 0.38 -0.75 4.32 3.82 1owsB1 LYS 64 HB2 -0.09 0.03 0.02 -0.04 1.87 1.78 1owsB1 LYS 64 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.76 1owsB1 LYS 64 HG2 -0.00 0.05 0.03 -0.04 1.46 1.51 1owsB1 LYS 64 HG3 0.03 -0.01 0.05 -0.04 1.46 1.48 1owsB1 LYS 64 HD2 -0.28 -0.11 0.06 -0.04 1.69 1.32 1owsB1 LYS 64 HD3 -0.09 0.03 0.03 -0.04 1.68 1.61 1owsB1 LYS 64 HE2 0.08 0.03 0.00 -0.04 2.99 3.06 1owsB1 LYS 64 HE3 0.05 0.04 0.01 -0.04 2.99 3.05 1owsB1 SER 65 H -0.13 0.30 -0.52 -0.55 8.46 7.56 1owsB1 SER 65 HA -0.08 0.15 1.06 -0.75 4.49 4.87 1owsB1 SER 65 HB2 -0.06 -0.08 -0.09 -0.04 3.95 3.68 1owsB1 SER 65 HB3 -0.06 0.05 0.01 -0.04 3.93 3.88 1owsB1 ARG 66 H -0.10 0.49 0.17 -0.55 8.46 8.46 1owsB1 ARG 66 HA -0.05 -0.01 0.53 -0.75 4.34 4.05 1owsB1 ARG 66 HB2 -0.06 0.04 -0.02 -0.04 1.90 1.82 1owsB1 ARG 66 HB3 -0.00 -0.01 -0.07 -0.04 1.80 1.67 1owsB1 ARG 66 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 1owsB1 ARG 66 HG3 -0.02 -0.08 -0.13 -0.04 1.67 1.39 1owsB1 ARG 66 HD2 0.03 -0.11 -0.17 -0.04 3.22 2.92 1owsB1 ARG 66 HD3 -0.01 0.10 -0.02 -0.04 3.22 3.24 1owsB1 THR 67 H -0.06 0.10 0.25 -0.55 8.28 8.02 1owsB1 THR 67 HA -0.28 0.19 0.68 -0.75 4.39 4.22 1owsB1 THR 67 HB -0.05 -0.06 0.20 -0.04 4.32 4.36 1owsB1 THR 67 HG23 -0.08 0.00 -0.07 -0.04 1.22 1.03 1owsB1 TYR 68 H -0.76 0.23 0.17 -0.55 8.29 7.38 1owsB1 TYR 68 HA 0.02 0.14 0.87 -0.75 4.56 4.84 1owsB1 TYR 68 HB2 0.04 -0.07 -0.00 -0.04 3.06 2.98 1owsB1 TYR 68 HB3 0.00 -0.00 -0.05 -0.04 2.98 2.89 1owsB1 TYR 68 HD2 0.07 -0.03 -0.32 -0.04 7.15 6.83 1owsB1 TYR 68 HE2 -0.41 -0.01 -0.14 -0.04 6.85 6.24 1owsB1 THR 69 H 0.24 0.15 0.07 -0.55 8.28 8.18 1owsB1 THR 69 HA 0.19 0.21 0.89 -0.75 4.39 4.93 1owsB1 THR 69 HB 0.09 -0.08 0.08 -0.04 4.32 4.38 1owsB1 THR 69 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 1owsB1 TYR 70 H 0.30 0.29 0.16 -0.55 8.29 8.49 1owsB1 TYR 70 HA 0.04 0.19 1.11 -0.75 4.56 5.14 1owsB1 TYR 70 HB2 0.02 0.04 0.03 -0.04 3.06 3.10 1owsB1 TYR 70 HB3 0.10 -0.07 -0.22 -0.04 2.98 2.75 1owsB1 TYR 70 HD2 0.18 0.01 -0.15 -0.04 7.15 7.15 1owsB1 TYR 70 HE2 0.06 -0.00 -0.12 -0.04 6.85 6.75 1owsB1 GLN 71 H 0.09 0.56 0.36 -0.55 8.47 8.92 1owsB1 GLN 71 HA -0.33 0.12 0.74 -0.75 4.36 4.14 1owsB1 GLN 71 HB2 -0.07 -0.01 -0.22 -0.04 2.15 1.81 1owsB1 GLN 71 HB3 -0.03 -0.01 -0.03 -0.04 2.02 1.91 1owsB1 GLN 71 HG2 -0.05 0.06 -0.20 -0.04 2.40 2.17 1owsB1 GLN 71 HG3 -0.10 0.00 0.08 -0.04 2.39 2.34 1owsB1 GLN 71 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 1owsB1 GLN 71 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1owsB1 CYS 72 H -0.11 0.23 0.14 -0.55 8.50 8.21 1owsB1 CYS 72 HA 0.06 0.26 0.87 -0.75 4.58 5.01 1owsB1 CYS 72 HB2 0.14 0.02 -0.07 -0.04 2.97 3.02 1owsB1 CYS 72 HB3 0.02 -0.02 0.09 -0.04 2.97 3.02 1owsB1 SER 73 H 0.02 0.76 0.08 -0.55 8.46 8.77 1owsB1 SER 73 HA 0.00 0.10 0.85 -0.75 4.49 4.69 1owsB1 SER 73 HB2 -0.00 -0.01 -0.17 -0.04 3.95 3.72 1owsB1 SER 73 HB3 0.00 0.06 0.09 -0.04 3.93 4.05 1owsB1 GLN 74 H 0.01 0.16 0.05 -0.55 8.47 8.15 1owsB1 GLN 74 HA 0.01 0.04 0.37 -0.75 4.36 4.04 1owsB1 GLN 74 HB2 0.01 -0.04 0.01 -0.04 2.15 2.08 1owsB1 GLN 74 HB3 0.01 0.11 0.09 -0.04 2.02 2.19 1owsB1 GLN 74 HG2 0.01 0.05 0.07 -0.04 2.40 2.50 1owsB1 GLN 74 HG3 0.01 -0.00 0.05 -0.04 2.39 2.41 1owsB1 GLN 74 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 1owsB1 GLN 74 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1owsB1 GLY 75 H 0.03 0.07 -0.09 -0.55 8.43 7.89 1owsB1 GLY 75 HA2 0.03 0.40 0.22 -0.51 4.01 4.15 1owsB1 GLY 75 HA3 0.02 0.10 0.44 -0.51 4.01 4.06 1owsB1 THR 76 H 0.02 0.33 -0.71 -0.55 8.28 7.37 1owsB1 THR 76 HA 0.01 0.18 1.01 -0.75 4.39 4.84 1owsB1 THR 76 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 1owsB1 THR 76 HG23 0.01 0.17 0.05 -0.04 1.22 1.41 1owsB1 LEU 77 H 0.02 0.18 0.13 -0.55 8.37 8.15 1owsB1 LEU 77 HA 0.07 0.27 0.94 -0.75 4.35 4.88 1owsB1 LEU 77 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 1owsB1 LEU 77 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.60 1owsB1 LEU 77 HG 0.05 0.02 -0.17 -0.04 1.64 1.50 1owsB1 LEU 77 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 1owsB1 LEU 77 HD23 0.21 0.01 -0.08 -0.04 0.89 0.99 1owsB1 THR 78 H 0.09 0.47 0.29 -0.55 8.28 8.59 1owsB1 THR 78 HA 0.01 0.14 0.78 -0.75 4.39 4.56 1owsB1 THR 78 HB 0.02 -0.08 0.00 -0.04 4.32 4.21 1owsB1 THR 78 HG23 0.01 0.02 -0.13 -0.04 1.22 1.08 1owsB1 CYS 79 H -0.00 0.19 0.12 -0.55 8.50 8.27 1owsB1 CYS 79 HA 0.06 0.10 0.92 -0.75 4.58 4.90 1owsB1 CYS 79 HB2 -0.04 0.01 0.08 -0.04 2.97 2.98 1owsB1 CYS 79 HB3 -0.05 0.05 0.05 -0.04 2.97 2.99 1owsB1 SER 80 H 0.06 0.76 0.32 -0.55 8.46 9.06 1owsB1 SER 80 HA 0.02 0.13 0.52 -0.75 4.49 4.40 1owsB1 SER 80 HB2 0.05 0.01 0.02 -0.04 3.95 3.99 1owsB1 SER 80 HB3 0.02 -0.14 0.07 -0.04 3.93 3.84 1owsB1 GLY 81 H 0.01 0.12 0.14 -0.55 8.43 8.16 1owsB1 GLY 81 HA2 0.01 0.16 0.44 -0.51 4.01 4.11 1owsB1 GLY 81 HA3 0.01 0.05 0.34 -0.51 4.01 3.89 1owsB1 GLU 82 H 0.02 0.06 -0.06 -0.55 8.60 8.06 1owsB1 GLU 82 HA 0.01 0.12 0.32 -0.75 4.29 3.99 1owsB1 GLU 82 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 1owsB1 GLU 82 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 1owsB1 GLU 82 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1owsB1 GLU 82 HG3 0.03 -0.04 -0.16 -0.04 2.34 2.12 1owsB1 ASN 83 H 0.02 0.22 -0.98 -0.55 8.53 7.25 1owsB1 ASN 83 HA 0.04 0.03 0.60 -0.75 4.76 4.68 1owsB1 ASN 83 HB2 0.02 0.17 0.04 -0.04 2.88 3.07 1owsB1 ASN 83 HB3 0.05 -0.14 -0.09 -0.04 2.79 2.56 1owsB1 ASN 83 HD21 0.09 0.27 0.19 -0.04 7.03 7.54 1owsB1 ASN 83 HD22 0.03 0.22 0.03 -0.04 7.74 7.97 1owsB1 SER 84 H 0.03 0.10 0.21 -0.55 8.46 8.26 1owsB1 SER 84 HA 0.01 0.17 0.43 -0.75 4.49 4.35 1owsB1 SER 84 HB2 0.00 0.05 0.17 -0.04 3.95 4.13 1owsB1 SER 84 HB3 0.01 0.13 0.18 -0.04 3.93 4.21 1owsB1 ALA 85 H 0.00 0.20 0.17 -0.55 8.40 8.23 1owsB1 ALA 85 HA -0.00 0.11 0.34 -0.75 4.34 4.04 1owsB1 ALA 85 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1owsB1 CYS 86 H -0.00 0.03 -0.37 -0.55 8.50 7.61 1owsB1 CYS 86 HA -0.01 0.16 0.49 -0.75 4.58 4.46 1owsB1 CYS 86 HB2 -0.01 0.15 -0.00 -0.04 2.97 3.06 1owsB1 CYS 86 HB3 -0.00 -0.09 0.02 -0.04 2.97 2.86 1owsB1 ALA 87 H 0.02 0.05 -0.15 -0.55 8.40 7.77 1owsB1 ALA 87 HA 0.10 0.10 0.33 -0.75 4.34 4.11 1owsB1 ALA 87 HB3 0.09 -0.01 0.07 -0.04 1.41 1.52 1owsB1 ALA 88 H 0.01 0.72 -0.23 -0.55 8.40 8.36 1owsB1 ALA 88 HA -0.03 -0.00 0.31 -0.75 4.34 3.86 1owsB1 ALA 88 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.36 1owsB1 THR 89 H -0.01 0.36 -0.37 -0.55 8.28 7.72 1owsB1 THR 89 HA -0.03 0.03 0.42 -0.75 4.39 4.06 1owsB1 THR 89 HB -0.01 0.05 0.16 -0.04 4.32 4.48 1owsB1 THR 89 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1owsB1 THR 90 H -0.00 0.58 -0.05 -0.55 8.28 8.25 1owsB1 THR 90 HA 0.07 -0.01 0.34 -0.75 4.39 4.03 1owsB1 THR 90 HB 0.10 0.07 0.15 -0.04 4.32 4.60 1owsB1 THR 90 HG23 0.13 0.02 -0.14 -0.04 1.22 1.18 1owsB1 CYS 91 H -0.12 0.84 -0.11 -0.55 8.50 8.57 1owsB1 CYS 91 HA -0.98 -0.01 0.29 -0.75 4.58 3.12 1owsB1 CYS 91 HB2 -0.52 0.03 0.02 -0.04 2.97 2.46 1owsB1 CYS 91 HB3 -0.24 0.10 0.08 -0.04 2.97 2.86 1owsB1 ASP 92 H -0.12 0.62 -0.20 -0.55 8.40 8.15 1owsB1 ASP 92 HA -0.11 -0.07 0.32 -0.75 4.63 4.02 1owsB1 ASP 92 HB2 -0.07 0.19 0.17 -0.04 2.71 2.97 1owsB1 ASP 92 HB3 -0.06 0.07 0.07 -0.04 2.70 2.74 1owsB1 CYS 93 H -0.05 0.62 -0.19 -0.55 8.50 8.33 1owsB1 CYS 93 HA -0.06 -0.03 0.36 -0.75 4.58 4.09 1owsB1 CYS 93 HB2 0.08 0.28 0.22 -0.04 2.97 3.51 1owsB1 CYS 93 HB3 -0.09 -0.07 0.01 -0.04 2.97 2.79 1owsB1 ASP 94 H -0.09 0.62 -0.11 -0.55 8.40 8.27 1owsB1 ASP 94 HA -0.46 -0.04 0.37 -0.75 4.63 3.74 1owsB1 ASP 94 HB2 -0.14 0.16 0.10 -0.04 2.71 2.78 1owsB1 ASP 94 HB3 0.19 -0.10 -0.02 -0.04 2.70 2.73 1owsB1 ARG 95 H -0.14 0.62 -0.03 -0.55 8.46 8.36 1owsB1 ARG 95 HA -0.06 0.02 0.49 -0.75 4.34 4.04 1owsB1 ARG 95 HB2 -0.04 -0.03 0.01 -0.04 1.90 1.79 1owsB1 ARG 95 HB3 -0.07 -0.05 -0.01 -0.04 1.80 1.63 1owsB1 ARG 95 HG2 -0.12 0.07 -0.08 -0.04 1.67 1.51 1owsB1 ARG 95 HG3 -0.08 0.12 0.03 -0.04 1.67 1.70 1owsB1 ARG 95 HD2 -0.03 -0.07 -0.22 -0.04 3.22 2.86 1owsB1 ARG 95 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.00 1owsB1 LEU 96 H -0.11 0.71 -0.13 -0.55 8.37 8.29 1owsB1 LEU 96 HA -0.10 0.02 0.44 -0.75 4.35 3.96 1owsB1 LEU 96 HB2 -0.11 0.19 0.14 -0.04 1.64 1.81 1owsB1 LEU 96 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.44 1owsB1 LEU 96 HG -0.07 0.14 0.04 -0.04 1.64 1.71 1owsB1 LEU 96 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1owsB1 LEU 96 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1owsB1 ALA 97 H -0.23 0.48 -0.15 -0.55 8.40 7.95 1owsB1 ALA 97 HA -0.48 0.03 0.46 -0.75 4.34 3.60 1owsB1 ALA 97 HB3 -0.62 0.03 0.07 -0.04 1.41 0.85 1owsB1 ALA 98 H -0.19 0.68 -0.07 -0.55 8.40 8.28 1owsB1 ALA 98 HA -0.27 -0.01 0.31 -0.75 4.34 3.61 1owsB1 ALA 98 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 1owsB1 ILE 99 H -0.14 0.56 -0.27 -0.55 8.25 7.84 1owsB1 ILE 99 HA -0.04 0.05 0.44 -0.75 4.18 3.87 1owsB1 ILE 99 HB -0.08 0.06 0.16 -0.04 1.89 1.99 1owsB1 ILE 99 HG12 -0.03 -0.02 0.08 -0.04 1.49 1.49 1owsB1 ILE 99 HG13 -0.05 0.15 0.14 -0.04 1.21 1.41 1owsB1 ILE 99 HG23 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1owsB1 ILE 99 HD13 -0.04 -0.04 -0.03 -0.04 0.88 0.73 1owsB1 CYS 100 H -0.21 0.46 -0.30 -0.55 8.50 7.90 1owsB1 CYS 100 HA -0.04 -0.00 0.47 -0.75 4.58 4.25 1owsB1 CYS 100 HB2 -0.14 0.14 0.19 -0.04 2.97 3.11 1owsB1 CYS 100 HB3 -0.30 0.11 0.20 -0.04 2.97 2.93 1owsB1 PHE 101 H -0.21 0.50 -0.24 -0.55 8.34 7.84 1owsB1 PHE 101 HA -0.12 -0.05 0.44 -0.75 4.62 4.14 1owsB1 PHE 101 HB2 -0.30 0.16 0.11 -0.04 3.15 3.08 1owsB1 PHE 101 HB3 -0.50 -0.04 -0.07 -0.04 3.06 2.40 1owsB1 PHE 101 HD2 -0.46 -0.03 -0.11 -0.04 7.28 6.65 1owsB1 PHE 101 HE2 -0.18 -0.08 -0.14 -0.04 7.38 6.94 1owsB1 PHE 101 HZ -0.03 -0.05 -0.12 -0.04 7.32 7.08 1owsB1 ALA 102 H 0.06 0.39 -0.16 -0.55 8.40 8.15 1owsB1 ALA 102 HA 0.11 0.01 0.35 -0.75 4.34 4.06 1owsB1 ALA 102 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 1owsB1 GLY 103 H 0.04 0.23 -0.35 -0.55 8.43 7.81 1owsB1 GLY 103 HA2 0.04 0.06 0.50 -0.51 4.01 4.09 1owsB1 GLY 103 HA3 0.03 -0.05 0.27 -0.51 4.01 3.75 1owsB1 ALA 104 H 0.08 0.31 -0.19 -0.55 8.40 8.05 1owsB1 ALA 104 HA 0.05 0.02 0.57 -0.75 4.34 4.23 1owsB1 ALA 104 HB3 0.08 -0.05 0.06 -0.04 1.41 1.46 1owsB1 PRO 105 HA 0.09 0.16 0.58 -0.51 4.44 4.76 1owsB1 PRO 105 HB2 0.07 -0.10 0.01 -0.04 2.28 2.22 1owsB1 PRO 105 HB3 0.07 0.06 0.07 -0.04 2.02 2.18 1owsB1 PRO 105 HG2 0.05 -0.02 0.11 -0.04 2.03 2.13 1owsB1 PRO 105 HG3 0.05 0.16 0.07 -0.04 2.03 2.26 1owsB1 PRO 105 HD2 0.06 -0.15 0.28 -0.04 3.68 3.83 1owsB1 PRO 105 HD3 0.05 0.22 0.28 -0.04 3.65 4.16 1owsB1 TYR 106 H 0.18 0.22 0.15 -0.55 8.29 8.28 1owsB1 TYR 106 HA 0.01 0.10 0.83 -0.75 4.56 4.74 1owsB1 TYR 106 HB2 -0.02 0.14 -0.01 -0.04 3.06 3.13 1owsB1 TYR 106 HB3 -0.01 -0.02 0.12 -0.04 2.98 3.03 1owsB1 TYR 106 HD2 -0.11 -0.03 -0.34 -0.04 7.15 6.62 1owsB1 TYR 106 HE2 -0.46 -0.01 -0.20 -0.04 6.85 6.14 1owsB1 ASN 107 H 0.12 0.20 0.06 -0.55 8.53 8.37 1owsB1 ASN 107 HA 0.14 0.20 0.91 -0.75 4.76 5.26 1owsB1 ASN 107 HB2 0.10 0.06 -0.03 -0.04 2.88 2.97 1owsB1 ASN 107 HB3 0.05 -0.06 0.14 -0.04 2.79 2.87 1owsB1 ASN 107 HD21 0.03 0.05 -0.00 -0.04 7.03 7.06 1owsB1 ASN 107 HD22 0.05 0.02 -0.02 -0.04 7.74 7.75 1owsB1 ASP 108 H 0.16 0.26 0.13 -0.55 8.40 8.41 1owsB1 ASP 108 HA 0.26 0.10 0.32 -0.75 4.63 4.57 1owsB1 ASP 108 HB2 0.07 -0.03 0.08 -0.04 2.71 2.79 1owsB1 ASP 108 HB3 0.08 0.06 0.03 -0.04 2.70 2.83 1owsB1 THR 109 H 0.04 0.02 -0.28 -0.55 8.28 7.52 1owsB1 THR 109 HA 0.01 0.13 0.41 -0.75 4.39 4.19 1owsB1 THR 109 HB -0.00 -0.03 -0.01 -0.04 4.32 4.23 1owsB1 THR 109 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 1owsB1 ASN 110 H -0.11 0.43 -0.40 -0.55 8.53 7.90 1owsB1 ASN 110 HA -0.21 0.20 0.81 -0.75 4.76 4.80 1owsB1 ASN 110 HB2 -0.60 0.06 0.11 -0.04 2.88 2.40 1owsB1 ASN 110 HB3 -0.59 -0.15 0.22 -0.04 2.79 2.23 1owsB1 ASN 110 HD21 -0.01 0.07 -0.04 -0.04 7.03 7.01 1owsB1 ASN 110 HD22 0.01 -0.06 0.00 -0.04 7.74 7.65 1owsB1 TYR 111 H -0.03 0.48 -0.31 -0.55 8.29 7.89 1owsB1 TYR 111 HA -0.22 0.13 1.07 -0.75 4.56 4.78 1owsB1 TYR 111 HB2 0.08 -0.05 0.04 -0.04 3.06 3.10 1owsB1 TYR 111 HB3 0.03 0.15 0.18 -0.04 2.98 3.30 1owsB1 TYR 111 HD2 0.09 0.04 -0.09 -0.04 7.15 7.15 1owsB1 TYR 111 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.78 1owsB1 ASN 112 H -0.72 0.66 0.30 -0.55 8.53 8.22 1owsB1 ASN 112 HA -0.42 0.03 0.33 -0.75 4.76 3.94 1owsB1 ASN 112 HB2 -0.73 -0.05 -0.18 -0.04 2.88 1.88 1owsB1 ASN 112 HB3 -0.13 0.22 0.10 -0.04 2.79 2.94 1owsB1 ASN 112 HD21 -0.04 -0.04 0.03 -0.04 7.03 6.93 1owsB1 ASN 112 HD22 -0.00 0.02 0.03 -0.04 7.74 7.74 1owsB1 ILE 113 H -0.21 0.05 -0.36 -0.55 8.25 7.18 1owsB1 ILE 113 HA -0.09 0.15 0.38 -0.75 4.18 3.87 1owsB1 ILE 113 HB -0.09 -0.02 -0.14 -0.04 1.89 1.61 1owsB1 ILE 113 HG12 -0.15 0.01 -0.13 -0.04 1.49 1.18 1owsB1 ILE 113 HG13 -0.09 -0.08 -0.42 -0.04 1.21 0.57 1owsB1 ILE 113 HG23 -0.15 0.01 -0.21 -0.04 0.93 0.55 1owsB1 ILE 113 HD13 -0.10 0.02 -0.29 -0.04 0.88 0.46 1owsB1 ASP 114 H -0.06 0.18 0.06 -0.55 8.40 8.03 1owsB1 ASP 114 HA -0.05 0.10 0.52 -0.75 4.63 4.45 1owsB1 ASP 114 HB2 -0.04 0.09 0.11 -0.04 2.71 2.83 1owsB1 ASP 114 HB3 -0.04 -0.01 0.16 -0.04 2.70 2.78 1owsB1 LEU 115 H -0.05 0.36 0.15 -0.55 8.37 8.28 1owsB1 LEU 115 HA -0.05 0.06 0.27 -0.75 4.35 3.88 1owsB1 LEU 115 HB2 -0.04 -0.02 -0.01 -0.04 1.64 1.53 1owsB1 LEU 115 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 1owsB1 LEU 115 HG -0.05 0.12 0.07 -0.04 1.64 1.74 1owsB1 LEU 115 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 1owsB1 LEU 115 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 1owsB1 LYS 116 H -0.03 0.13 -0.20 -0.55 8.42 7.77 1owsB1 LYS 116 HA -0.03 0.09 0.29 -0.75 4.32 3.92 1owsB1 LYS 116 HB2 -0.02 0.01 0.06 -0.04 1.87 1.87 1owsB1 LYS 116 HB3 -0.02 -0.00 -0.05 -0.04 1.79 1.68 1owsB1 LYS 116 HG2 -0.02 0.03 0.04 -0.04 1.46 1.48 1owsB1 LYS 116 HG3 -0.02 0.01 0.08 -0.04 1.46 1.49 1owsB1 LYS 116 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 1owsB1 LYS 116 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 1owsB1 LYS 116 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1owsB1 LYS 116 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1owsB1 SER 117 H -0.03 0.20 -0.88 -0.55 8.46 7.20 1owsB1 SER 117 HA -0.02 0.21 0.93 -0.75 4.49 4.86 1owsB1 SER 117 HB2 -0.02 0.02 -0.04 -0.04 3.95 3.87 1owsB1 SER 117 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 1owsB1 ARG 118 H -0.03 0.18 0.09 -0.55 8.46 8.14 1owsB1 ARG 118 HA -0.02 0.25 1.03 -0.75 4.34 4.85 1owsB1 ARG 118 HB2 -0.04 -0.01 -0.09 -0.04 1.90 1.72 1owsB1 ARG 118 HB3 -0.03 0.01 0.09 -0.04 1.80 1.84 1owsB1 ARG 118 HG2 -0.03 -0.16 -0.42 -0.04 1.67 1.02 1owsB1 ARG 118 HG3 -0.05 -0.02 -0.16 -0.04 1.67 1.41 1owsB1 ARG 118 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.14 1owsB1 ARG 118 HD3 -0.03 -0.02 -0.09 -0.04 3.22 3.05 1owsB1 CYS 119 H -0.04 0.45 0.12 -0.55 8.50 8.49 1owsB1 CYS 119 HA -0.04 0.18 1.06 -0.75 4.58 5.03 1owsB1 CYS 119 HB2 -0.07 0.01 -0.02 -0.04 2.97 2.85 1owsB1 CYS 119 HB3 -0.13 0.20 0.01 -0.04 2.97 3.01 1owsB1 GLN 120 H -0.02 0.17 -0.27 -0.55 8.47 7.80 1owsB1 GLN 120 HA -0.02 0.15 0.26 -0.75 4.36 3.99 1owsB1 GLN 120 HB2 -0.01 0.03 -0.03 -0.04 2.15 2.10 1owsB1 GLN 120 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 1owsB1 GLN 120 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.34 1owsB1 GLN 120 HG3 -0.02 0.00 -0.05 -0.04 2.39 2.29 1owsB1 GLN 120 HE21 -0.02 0.26 -0.13 -0.04 6.97 7.04 1owsB1 GLN 120 HE22 -0.02 -0.05 -0.15 -0.04 7.69 7.43