============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 26 1.040 9.290 12.400 -21.052 -99.200 -91.000 TRP6 26 1.020 10.578 10.713 -20.012 -99.200 -91.000 PHE 32 1.000 6.884 -1.019 -23.484 -99.200 -91.000 PHE 40 1.000 0.088 -13.734 -13.710 -99.200 -91.000 HIS 52 0.900 13.693 -5.271 -33.888 -99.200 -91.000 TRP 60 1.040 14.589 10.261 -32.016 -99.200 -91.000 TRP6 60 1.020 15.039 10.892 -29.778 -99.200 -91.000 PHE 80 1.000 10.921 -3.900 -17.485 -99.200 -91.000 HIS 81 0.900 12.660 -3.492 -10.538 -99.200 -91.000 PHE 87 1.000 23.483 -14.383 -17.075 -99.200 -91.000 PHE 89 1.000 16.655 -6.324 -21.840 -99.200 -91.000 TYR 101 0.840 28.749 -10.962 -29.629 -99.200 -91.000 TYR 119 0.840 28.050 2.070 -11.147 -99.200 -91.000 TRP 121 1.040 19.052 -0.981 -14.269 -99.200 -91.000 TRP6 121 1.020 19.113 -1.761 -16.502 -99.200 -91.000 TYR 135 0.840 29.180 -2.305 -14.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujkA1 GLU 2 HA 0.00 0.01 0.19 -0.75 4.29 3.74 1ujkA1 GLU 2 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 1ujkA1 GLU 2 HB3 0.00 0.01 0.09 -0.04 1.99 2.04 1ujkA1 GLU 2 HG2 0.00 -0.05 -0.36 -0.04 2.34 1.89 1ujkA1 GLU 2 HG3 0.00 0.01 -0.04 -0.04 2.34 2.27 1ujkA1 PRO 3 HA 0.00 0.08 0.47 -0.51 4.44 4.48 1ujkA1 PRO 3 HB2 0.01 -0.10 0.03 -0.04 2.28 2.18 1ujkA1 PRO 3 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 1ujkA1 PRO 3 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1ujkA1 PRO 3 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1ujkA1 PRO 3 HD2 0.00 0.33 0.17 -0.04 3.68 4.14 1ujkA1 PRO 3 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 1ujkA1 ALA 4 H 0.01 0.27 -0.37 -0.55 8.40 7.77 1ujkA1 ALA 4 HA 0.01 -0.05 0.22 -0.75 4.34 3.77 1ujkA1 ALA 4 HB3 0.01 0.04 -0.07 -0.04 1.41 1.34 1ujkA1 MET 5 H 0.01 0.52 -0.57 -0.55 8.47 7.88 1ujkA1 MET 5 HA 0.01 0.09 0.51 -0.75 4.52 4.38 1ujkA1 MET 5 HB2 0.00 0.14 0.05 -0.04 2.15 2.30 1ujkA1 MET 5 HB3 0.00 -0.05 0.11 -0.04 2.03 2.05 1ujkA1 MET 5 HG2 0.00 -0.02 -0.05 -0.04 2.63 2.52 1ujkA1 MET 5 HG3 0.00 -0.05 -0.05 -0.04 2.56 2.42 1ujkA1 MET 5 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.04 1ujkA1 GLU 6 H 0.01 0.44 -0.42 -0.55 8.60 8.08 1ujkA1 GLU 6 HA 0.00 0.20 0.85 -0.75 4.29 4.58 1ujkA1 GLU 6 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 1ujkA1 GLU 6 HB3 0.00 0.02 0.27 -0.04 1.99 2.24 1ujkA1 GLU 6 HG2 -0.00 -0.24 -0.07 -0.04 2.34 1.99 1ujkA1 GLU 6 HG3 -0.00 0.08 0.04 -0.04 2.34 2.41 1ujkA1 PRO 7 HA 0.01 0.07 0.26 -0.51 4.44 4.27 1ujkA1 PRO 7 HB2 0.00 -0.01 -0.01 -0.04 2.28 2.22 1ujkA1 PRO 7 HB3 0.01 0.03 0.04 -0.04 2.02 2.05 1ujkA1 PRO 7 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1ujkA1 PRO 7 HG3 0.01 0.08 0.01 -0.04 2.03 2.08 1ujkA1 PRO 7 HD2 0.00 0.04 0.18 -0.04 3.68 3.86 1ujkA1 PRO 7 HD3 0.00 0.50 0.07 -0.04 3.65 4.19 1ujkA1 GLU 8 H -0.00 0.03 -0.48 -0.55 8.60 7.61 1ujkA1 GLU 8 HA -0.01 0.17 0.63 -0.75 4.29 4.33 1ujkA1 GLU 8 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 1ujkA1 GLU 8 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 1ujkA1 GLU 8 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 1ujkA1 GLU 8 HG3 -0.01 -0.05 -0.07 -0.04 2.34 2.17 1ujkA1 THR 9 H 0.00 0.60 0.01 -0.55 8.28 8.34 1ujkA1 THR 9 HA -0.02 0.07 0.45 -0.75 4.39 4.14 1ujkA1 THR 9 HB 0.01 -0.15 0.13 -0.04 4.32 4.26 1ujkA1 THR 9 HG23 -0.00 0.02 0.16 -0.04 1.22 1.35 1ujkA1 LEU 10 H -0.02 0.16 0.15 -0.55 8.37 8.12 1ujkA1 LEU 10 HA 0.03 0.14 0.39 -0.75 4.35 4.16 1ujkA1 LEU 10 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1ujkA1 LEU 10 HB3 0.09 0.04 -0.01 -0.04 1.64 1.72 1ujkA1 LEU 10 HG -0.14 -0.01 0.04 -0.04 1.64 1.49 1ujkA1 LEU 10 HD13 -0.16 -0.01 0.02 -0.04 0.93 0.73 1ujkA1 LEU 10 HD23 -0.65 0.02 -0.09 -0.04 0.89 0.13 1ujkA1 GLU 11 H 0.05 0.03 -0.28 -0.55 8.60 7.85 1ujkA1 GLU 11 HA 0.08 0.11 0.32 -0.75 4.29 4.04 1ujkA1 GLU 11 HB2 0.03 -0.05 -0.15 -0.04 2.09 1.88 1ujkA1 GLU 11 HB3 0.03 0.05 -0.17 -0.04 1.99 1.85 1ujkA1 GLU 11 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 1ujkA1 GLU 11 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 1ujkA1 ALA 12 H 0.03 0.12 -0.30 -0.55 8.40 7.71 1ujkA1 ALA 12 HA 0.02 0.05 0.36 -0.75 4.34 4.01 1ujkA1 ALA 12 HB3 0.02 0.04 -0.13 -0.04 1.41 1.30 1ujkA1 ARG 13 H 0.07 0.58 -0.30 -0.55 8.46 8.26 1ujkA1 ARG 13 HA 0.05 0.03 0.39 -0.75 4.34 4.06 1ujkA1 ARG 13 HB2 0.25 -0.00 0.09 -0.04 1.90 2.20 1ujkA1 ARG 13 HB3 0.21 -0.05 -0.04 -0.04 1.80 1.88 1ujkA1 ARG 13 HG2 0.05 -0.05 -0.01 -0.04 1.67 1.61 1ujkA1 ARG 13 HG3 0.04 0.24 -0.16 -0.04 1.67 1.75 1ujkA1 ARG 13 HD2 -0.03 -0.07 -0.17 -0.04 3.22 2.91 1ujkA1 ARG 13 HD3 0.03 -0.08 -0.37 -0.04 3.22 2.77 1ujkA1 ILE 14 H 0.15 0.68 -0.11 -0.55 8.25 8.41 1ujkA1 ILE 14 HA -0.26 -0.01 0.38 -0.75 4.18 3.54 1ujkA1 ILE 14 HB -0.14 0.04 0.08 -0.04 1.89 1.84 1ujkA1 ILE 14 HG12 -0.22 -0.00 -0.10 -0.04 1.49 1.12 1ujkA1 ILE 14 HG13 -0.60 -0.04 -0.01 -0.04 1.21 0.52 1ujkA1 ILE 14 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 1ujkA1 ILE 14 HD13 -0.24 0.00 -0.17 -0.04 0.88 0.44 1ujkA1 ASN 15 H -0.00 0.49 -0.32 -0.55 8.53 8.15 1ujkA1 ASN 15 HA -0.05 0.03 0.35 -0.75 4.76 4.34 1ujkA1 ASN 15 HB2 -0.00 0.14 0.10 -0.04 2.88 3.08 1ujkA1 ASN 15 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.68 1ujkA1 ASN 15 HD21 0.01 -0.10 -0.11 -0.04 7.03 6.79 1ujkA1 ASN 15 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.63 1ujkA1 ARG 16 H -0.03 0.41 -0.31 -0.55 8.46 7.98 1ujkA1 ARG 16 HA -0.04 0.05 0.62 -0.75 4.34 4.22 1ujkA1 ARG 16 HB2 -0.02 0.16 0.21 -0.04 1.90 2.21 1ujkA1 ARG 16 HB3 -0.02 -0.11 0.03 -0.04 1.80 1.65 1ujkA1 ARG 16 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 1ujkA1 ARG 16 HG3 -0.00 0.19 0.05 -0.04 1.67 1.87 1ujkA1 ARG 16 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ujkA1 ARG 16 HD3 0.01 0.03 -0.00 -0.04 3.22 3.21 1ujkA1 ALA 17 H -0.09 0.67 0.05 -0.55 8.40 8.49 1ujkA1 ALA 17 HA -0.16 -0.06 0.37 -0.75 4.34 3.73 1ujkA1 ALA 17 HB3 -0.19 -0.01 -0.08 -0.04 1.41 1.09 1ujkA1 THR 18 H -0.17 0.33 -0.58 -0.55 8.28 7.31 1ujkA1 THR 18 HA -0.39 0.14 0.89 -0.75 4.39 4.28 1ujkA1 THR 18 HB -0.25 0.05 0.17 -0.04 4.32 4.25 1ujkA1 THR 18 HG23 -0.26 -0.04 -0.28 -0.04 1.22 0.60 1ujkA1 ASN 19 H -0.15 0.29 -0.25 -0.55 8.53 7.88 1ujkA1 ASN 19 HA -0.07 0.08 0.44 -0.75 4.76 4.45 1ujkA1 ASN 19 HB2 -0.05 0.23 0.34 -0.04 2.88 3.36 1ujkA1 ASN 19 HB3 -0.03 -0.13 0.16 -0.04 2.79 2.76 1ujkA1 ASN 19 HD21 0.00 -0.05 0.01 -0.04 7.03 6.96 1ujkA1 ASN 19 HD22 -0.01 0.09 0.03 -0.04 7.74 7.81 1ujkA1 PRO 20 HA 0.13 0.07 0.34 -0.51 4.44 4.47 1ujkA1 PRO 20 HB2 0.06 0.01 0.03 -0.04 2.28 2.33 1ujkA1 PRO 20 HB3 0.10 -0.05 0.11 -0.04 2.02 2.14 1ujkA1 PRO 20 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1ujkA1 PRO 20 HG3 -0.02 0.05 0.14 -0.04 2.03 2.15 1ujkA1 PRO 20 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 1ujkA1 PRO 20 HD3 -0.05 0.23 0.24 -0.04 3.65 4.03 1ujkA1 LEU 21 H 0.06 0.02 -0.49 -0.55 8.37 7.42 1ujkA1 LEU 21 HA 0.11 0.15 0.56 -0.75 4.35 4.41 1ujkA1 LEU 21 HB2 0.04 -0.01 -0.02 -0.04 1.64 1.62 1ujkA1 LEU 21 HB3 0.05 -0.01 0.04 -0.04 1.64 1.67 1ujkA1 LEU 21 HG 0.04 -0.04 -0.06 -0.04 1.64 1.54 1ujkA1 LEU 21 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1ujkA1 LEU 21 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 1ujkA1 ASN 22 H 0.15 0.49 -0.26 -0.55 8.53 8.37 1ujkA1 ASN 22 HA 0.12 -0.07 0.41 -0.75 4.76 4.46 1ujkA1 ASN 22 HB2 0.22 0.10 -0.00 -0.04 2.88 3.15 1ujkA1 ASN 22 HB3 0.18 0.14 0.00 -0.04 2.79 3.07 1ujkA1 ASN 22 HD21 -0.11 0.44 0.13 -0.04 7.03 7.46 1ujkA1 ASN 22 HD22 -0.19 -0.02 -0.10 -0.04 7.74 7.40 1ujkA1 LYS 23 H 0.10 0.06 0.22 -0.55 8.42 8.24 1ujkA1 LYS 23 HA -0.01 0.14 0.53 -0.75 4.32 4.23 1ujkA1 LYS 23 HB2 0.04 -0.05 0.08 -0.04 1.87 1.90 1ujkA1 LYS 23 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 1ujkA1 LYS 23 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 1ujkA1 LYS 23 HG3 0.04 0.06 0.11 -0.04 1.46 1.63 1ujkA1 LYS 23 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 1ujkA1 LYS 23 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1ujkA1 LYS 23 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1ujkA1 LYS 23 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1ujkA1 GLU 24 H 0.16 0.16 -0.05 -0.55 8.60 8.32 1ujkA1 GLU 24 HA 0.17 0.15 0.52 -0.75 4.29 4.37 1ujkA1 GLU 24 HB2 0.12 -0.05 0.11 -0.04 2.09 2.23 1ujkA1 GLU 24 HB3 0.06 0.09 -0.13 -0.04 1.99 1.97 1ujkA1 GLU 24 HG2 0.08 -0.11 -0.10 -0.04 2.34 2.17 1ujkA1 GLU 24 HG3 0.09 0.12 -0.29 -0.04 2.34 2.23 1ujkA1 LEU 25 H 0.17 0.12 0.09 -0.55 8.37 8.21 1ujkA1 LEU 25 HA -0.16 0.12 0.39 -0.75 4.35 3.95 1ujkA1 LEU 25 HB2 -0.19 -0.03 0.12 -0.04 1.64 1.51 1ujkA1 LEU 25 HB3 -0.98 -0.01 -0.03 -0.04 1.64 0.58 1ujkA1 LEU 25 HG 0.20 -0.01 0.06 -0.04 1.64 1.84 1ujkA1 LEU 25 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1ujkA1 LEU 25 HD23 -0.30 0.03 -0.01 -0.04 0.89 0.57 1ujkA1 ASP 26 H -0.26 0.29 0.14 -0.55 8.40 8.02 1ujkA1 ASP 26 HA -0.02 0.15 0.73 -0.75 4.63 4.74 1ujkA1 ASP 26 HB2 -0.05 0.15 0.11 -0.04 2.71 2.88 1ujkA1 ASP 26 HB3 -0.12 0.07 0.23 -0.04 2.70 2.84 1ujkA1 TRP 27 H 0.04 0.40 -0.11 -0.55 7.97 7.75 1ujkA1 TRP 27 HA 0.01 0.05 0.31 -0.75 4.62 4.24 1ujkA1 TRP 27 HB2 0.02 0.03 0.07 -0.04 3.23 3.31 1ujkA1 TRP 27 HB3 0.02 0.03 0.00 -0.04 3.23 3.24 1ujkA1 TRP 27 HD1 0.04 0.06 0.02 -0.04 7.22 7.29 1ujkA1 TRP 27 HE1 0.05 0.02 -0.00 -0.04 10.20 10.23 1ujkA1 TRP 27 HE3 0.02 -0.08 0.01 -0.04 7.59 7.50 1ujkA1 TRP 27 HZ2 0.05 0.02 -0.02 -0.04 7.44 7.45 1ujkA1 TRP 27 HZ3 0.03 0.04 -0.04 -0.04 7.13 7.12 1ujkA1 TRP 27 HH2 0.04 0.05 -0.03 -0.04 7.19 7.21 1ujkA1 ALA 28 H 0.15 0.11 -0.30 -0.55 8.40 7.81 1ujkA1 ALA 28 HA 0.11 0.10 0.41 -0.75 4.34 4.21 1ujkA1 ALA 28 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 1ujkA1 SER 29 H 0.02 0.21 -0.14 -0.55 8.46 8.01 1ujkA1 SER 29 HA 0.03 0.09 0.50 -0.75 4.49 4.36 1ujkA1 SER 29 HB2 -0.05 0.11 0.07 -0.04 3.95 4.04 1ujkA1 SER 29 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1ujkA1 ILE 30 H -0.03 0.43 -0.08 -0.55 8.25 8.02 1ujkA1 ILE 30 HA -0.04 0.06 0.40 -0.75 4.18 3.85 1ujkA1 ILE 30 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 1ujkA1 ILE 30 HG12 -0.28 0.06 -0.00 -0.04 1.49 1.23 1ujkA1 ILE 30 HG13 -0.28 0.12 -0.03 -0.04 1.21 0.99 1ujkA1 ILE 30 HG23 0.00 0.00 -0.16 -0.04 0.93 0.73 1ujkA1 ILE 30 HD13 -0.89 -0.02 -0.14 -0.04 0.88 -0.21 1ujkA1 ASN 31 H 0.17 0.67 -0.03 -0.55 8.53 8.80 1ujkA1 ASN 31 HA 0.12 0.05 0.43 -0.75 4.76 4.60 1ujkA1 ASN 31 HB2 0.12 0.08 0.10 -0.04 2.88 3.14 1ujkA1 ASN 31 HB3 0.08 -0.03 0.03 -0.04 2.79 2.82 1ujkA1 ASN 31 HD21 0.19 -0.06 -0.01 -0.04 7.03 7.11 1ujkA1 ASN 31 HD22 0.18 -0.00 -0.05 -0.04 7.74 7.82 1ujkA1 GLY 32 H 0.08 0.36 -0.40 -0.55 8.43 7.92 1ujkA1 GLY 32 HA2 0.02 -0.00 0.40 -0.51 4.01 3.91 1ujkA1 GLY 32 HA3 0.04 0.11 0.31 -0.51 4.01 3.96 1ujkA1 PHE 33 H 0.16 0.50 -0.30 -0.55 8.34 8.15 1ujkA1 PHE 33 HA -0.06 0.00 0.44 -0.75 4.62 4.25 1ujkA1 PHE 33 HB2 -0.05 0.03 0.02 -0.04 3.15 3.11 1ujkA1 PHE 33 HB3 -0.06 0.18 0.16 -0.04 3.06 3.29 1ujkA1 PHE 33 HD2 -0.09 0.01 -0.12 -0.04 7.28 7.04 1ujkA1 PHE 33 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.22 1ujkA1 PHE 33 HZ -0.02 -0.00 0.03 -0.04 7.32 7.29 1ujkA1 CYS 34 H 0.11 0.45 -0.09 -0.55 8.50 8.42 1ujkA1 CYS 34 HA -0.23 0.00 0.37 -0.75 4.58 3.97 1ujkA1 CYS 34 HB2 -0.00 0.10 0.09 -0.04 2.97 3.12 1ujkA1 CYS 34 HB3 -0.10 -0.02 0.04 -0.04 2.97 2.85 1ujkA1 GLU 35 H -0.06 0.47 -0.32 -0.55 8.60 8.14 1ujkA1 GLU 35 HA -0.10 0.03 0.48 -0.75 4.29 3.95 1ujkA1 GLU 35 HB2 -0.05 0.08 0.16 -0.04 2.09 2.25 1ujkA1 GLU 35 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.83 1ujkA1 GLU 35 HG2 -0.03 -0.06 0.00 -0.04 2.34 2.20 1ujkA1 GLU 35 HG3 -0.01 0.30 0.07 -0.04 2.34 2.66 1ujkA1 GLN 36 H -0.13 0.70 0.01 -0.55 8.47 8.51 1ujkA1 GLN 36 HA -0.12 -0.01 0.37 -0.75 4.36 3.85 1ujkA1 GLN 36 HB2 -0.10 0.06 0.15 -0.04 2.15 2.22 1ujkA1 GLN 36 HB3 -0.22 0.05 0.12 -0.04 2.02 1.93 1ujkA1 GLN 36 HG2 -0.10 0.13 -0.00 -0.04 2.40 2.38 1ujkA1 GLN 36 HG3 -0.15 -0.14 -0.09 -0.04 2.39 1.97 1ujkA1 GLN 36 HE21 -0.06 -0.04 0.01 -0.04 6.97 6.84 1ujkA1 GLN 36 HE22 -0.07 -0.11 0.02 -0.04 7.69 7.48 1ujkA1 LEU 37 H -0.34 0.47 -0.51 -0.55 8.37 7.44 1ujkA1 LEU 37 HA -0.31 -0.08 0.34 -0.75 4.35 3.53 1ujkA1 LEU 37 HB2 -0.63 0.19 0.10 -0.04 1.64 1.26 1ujkA1 LEU 37 HB3 -0.36 0.31 0.07 -0.04 1.64 1.62 1ujkA1 LEU 37 HG -0.28 -0.07 -0.12 -0.04 1.64 1.13 1ujkA1 LEU 37 HD13 -0.80 0.00 -0.04 -0.04 0.93 0.04 1ujkA1 LEU 37 HD23 -0.15 -0.02 -0.20 -0.04 0.89 0.48 1ujkA1 ASN 38 H -0.18 0.49 -0.32 -0.55 8.53 7.98 1ujkA1 ASN 38 HA -0.13 0.09 0.70 -0.75 4.76 4.67 1ujkA1 ASN 38 HB2 -0.12 0.15 0.12 -0.04 2.88 2.99 1ujkA1 ASN 38 HB3 -0.11 -0.07 0.20 -0.04 2.79 2.77 1ujkA1 ASN 38 HD21 -0.10 -0.12 0.01 -0.04 7.03 6.78 1ujkA1 ASN 38 HD22 -0.09 -0.01 0.05 -0.04 7.74 7.64 1ujkA1 GLU 39 H -0.14 0.44 -0.37 -0.55 8.60 7.99 1ujkA1 GLU 39 HA -0.13 0.15 0.79 -0.75 4.29 4.34 1ujkA1 GLU 39 HB2 -0.11 0.16 0.17 -0.04 2.09 2.27 1ujkA1 GLU 39 HB3 -0.09 -0.09 0.03 -0.04 1.99 1.80 1ujkA1 GLU 39 HG2 -0.09 -0.01 -0.01 -0.04 2.34 2.18 1ujkA1 GLU 39 HG3 -0.10 0.10 -0.00 -0.04 2.34 2.29 1ujkA1 ASP 40 H -0.12 0.22 0.08 -0.55 8.40 8.02 1ujkA1 ASP 40 HA -0.18 0.25 0.96 -0.75 4.63 4.91 1ujkA1 ASP 40 HB2 -0.06 -0.01 0.05 -0.04 2.71 2.65 1ujkA1 ASP 40 HB3 -0.02 -0.13 0.10 -0.04 2.70 2.62 1ujkA1 PHE 41 H -0.02 0.19 0.17 -0.55 8.34 8.13 1ujkA1 PHE 41 HA -0.03 0.14 0.47 -0.75 4.62 4.44 1ujkA1 PHE 41 HB2 -0.02 -0.04 0.16 -0.04 3.15 3.21 1ujkA1 PHE 41 HB3 -0.02 0.04 0.02 -0.04 3.06 3.06 1ujkA1 PHE 41 HD2 -0.02 -0.01 0.07 -0.04 7.28 7.28 1ujkA1 PHE 41 HE2 -0.02 0.01 0.02 -0.04 7.38 7.35 1ujkA1 PHE 41 HZ -0.02 0.01 0.01 -0.04 7.32 7.29 1ujkA1 GLU 42 H 0.09 0.05 -0.14 -0.55 8.60 8.05 1ujkA1 GLU 42 HA 0.05 0.18 0.63 -0.75 4.29 4.40 1ujkA1 GLU 42 HB2 0.03 -0.02 0.04 -0.04 2.09 2.11 1ujkA1 GLU 42 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 1ujkA1 GLU 42 HG2 0.06 -0.05 -0.03 -0.04 2.34 2.28 1ujkA1 GLU 42 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1ujkA1 GLY 43 H -0.01 0.34 -0.66 -0.55 8.43 7.56 1ujkA1 GLY 43 HA2 -0.06 -0.07 0.42 -0.51 4.01 3.79 1ujkA1 GLY 43 HA3 -0.08 0.34 0.43 -0.51 4.01 4.18 1ujkA1 PRO 44 HA 0.12 0.02 0.42 -0.51 4.44 4.49 1ujkA1 PRO 44 HB2 0.03 0.08 -0.01 -0.04 2.28 2.34 1ujkA1 PRO 44 HB3 0.11 -0.03 -0.11 -0.04 2.02 1.95 1ujkA1 PRO 44 HG2 0.02 -0.03 -0.02 -0.04 2.03 1.96 1ujkA1 PRO 44 HG3 0.02 0.02 -0.04 -0.04 2.03 1.98 1ujkA1 PRO 44 HD2 0.02 0.25 0.01 -0.04 3.68 3.91 1ujkA1 PRO 44 HD3 -0.04 0.37 0.25 -0.04 3.65 4.18 1ujkA1 PRO 45 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1ujkA1 PRO 45 HB2 0.02 0.06 0.00 -0.04 2.28 2.33 1ujkA1 PRO 45 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1ujkA1 PRO 45 HG2 0.02 0.05 0.06 -0.04 2.03 2.12 1ujkA1 PRO 45 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 1ujkA1 PRO 45 HD2 0.02 0.08 -0.53 -0.04 3.68 3.21 1ujkA1 PRO 45 HD3 0.03 0.16 0.02 -0.04 3.65 3.82 1ujkA1 LEU 46 H 0.02 0.50 -0.21 -0.55 8.37 8.14 1ujkA1 LEU 46 HA 0.04 0.02 0.47 -0.75 4.35 4.13 1ujkA1 LEU 46 HB2 0.01 0.22 0.19 -0.04 1.64 2.02 1ujkA1 LEU 46 HB3 0.00 0.06 0.09 -0.04 1.64 1.75 1ujkA1 LEU 46 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1ujkA1 LEU 46 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1ujkA1 LEU 46 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1ujkA1 ALA 47 H 0.03 0.62 -0.07 -0.55 8.40 8.44 1ujkA1 ALA 47 HA 0.27 -0.02 0.40 -0.75 4.34 4.24 1ujkA1 ALA 47 HB3 0.08 0.05 0.08 -0.04 1.41 1.57 1ujkA1 THR 48 H 0.07 0.55 -0.12 -0.55 8.28 8.23 1ujkA1 THR 48 HA -0.11 0.03 0.39 -0.75 4.39 3.94 1ujkA1 THR 48 HB -0.33 -0.03 -0.03 -0.04 4.32 3.90 1ujkA1 THR 48 HG23 -0.51 0.03 -0.10 -0.04 1.22 0.59 1ujkA1 ARG 49 H 0.09 0.36 -0.38 -0.55 8.46 7.97 1ujkA1 ARG 49 HA 0.14 0.03 0.41 -0.75 4.34 4.17 1ujkA1 ARG 49 HB2 0.07 0.24 0.23 -0.04 1.90 2.40 1ujkA1 ARG 49 HB3 0.07 0.01 0.07 -0.04 1.80 1.91 1ujkA1 ARG 49 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.66 1ujkA1 ARG 49 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 1ujkA1 ARG 49 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1ujkA1 ARG 49 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 1ujkA1 LEU 50 H 0.13 0.59 -0.07 -0.55 8.37 8.47 1ujkA1 LEU 50 HA 0.11 0.02 0.43 -0.75 4.35 4.16 1ujkA1 LEU 50 HB2 0.19 0.10 0.11 -0.04 1.64 1.99 1ujkA1 LEU 50 HB3 0.10 -0.04 -0.03 -0.04 1.64 1.63 1ujkA1 LEU 50 HG 0.11 0.28 0.06 -0.04 1.64 2.05 1ujkA1 LEU 50 HD13 0.15 -0.03 -0.21 -0.04 0.93 0.80 1ujkA1 LEU 50 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 1ujkA1 LEU 51 H 0.16 0.68 -0.08 -0.55 8.37 8.58 1ujkA1 LEU 51 HA 0.04 -0.01 0.38 -0.75 4.35 4.00 1ujkA1 LEU 51 HB2 0.18 0.05 0.13 -0.04 1.64 1.96 1ujkA1 LEU 51 HB3 0.23 -0.02 -0.07 -0.04 1.64 1.74 1ujkA1 LEU 51 HG 0.09 0.05 0.02 -0.04 1.64 1.77 1ujkA1 LEU 51 HD13 0.25 -0.03 -0.16 -0.04 0.93 0.96 1ujkA1 LEU 51 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.72 1ujkA1 ALA 52 H 0.31 0.61 -0.23 -0.55 8.40 8.53 1ujkA1 ALA 52 HA 0.16 -0.01 0.33 -0.75 4.34 4.06 1ujkA1 ALA 52 HB3 0.20 0.03 0.11 -0.04 1.41 1.71 1ujkA1 HIS 53 H 0.20 0.37 -0.27 -0.55 8.41 8.17 1ujkA1 HIS 53 HA 0.02 0.05 0.41 -0.75 4.63 4.37 1ujkA1 HIS 53 HB2 0.03 0.00 0.09 -0.04 3.26 3.35 1ujkA1 HIS 53 HB3 0.03 0.09 0.13 -0.04 3.20 3.41 1ujkA1 HIS 53 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 1ujkA1 HIS 53 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 1ujkA1 LYS 54 H 0.05 0.50 -0.07 -0.55 8.42 8.35 1ujkA1 LYS 54 HA -0.17 -0.01 0.34 -0.75 4.32 3.72 1ujkA1 LYS 54 HB2 -0.05 0.06 0.10 -0.04 1.87 1.94 1ujkA1 LYS 54 HB3 -0.10 -0.00 -0.02 -0.04 1.79 1.63 1ujkA1 LYS 54 HG2 0.04 0.14 0.03 -0.04 1.46 1.63 1ujkA1 LYS 54 HG3 -0.08 -0.05 -0.08 -0.04 1.46 1.21 1ujkA1 LYS 54 HD2 -0.08 0.03 -0.05 -0.04 1.69 1.55 1ujkA1 LYS 54 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1ujkA1 LYS 54 HE2 0.05 -0.02 -0.10 -0.04 2.99 2.88 1ujkA1 LYS 54 HE3 -0.04 0.02 -0.24 -0.04 2.99 2.69 1ujkA1 ILE 55 H 0.00 0.63 -0.25 -0.55 8.25 8.09 1ujkA1 ILE 55 HA -0.03 -0.01 0.46 -0.75 4.18 3.85 1ujkA1 ILE 55 HB 0.03 0.13 0.05 -0.04 1.89 2.06 1ujkA1 ILE 55 HG12 0.05 -0.06 -0.10 -0.04 1.49 1.34 1ujkA1 ILE 55 HG13 0.06 0.11 -0.03 -0.04 1.21 1.31 1ujkA1 ILE 55 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 1ujkA1 ILE 55 HD13 0.23 -0.04 -0.18 -0.04 0.88 0.85 1ujkA1 GLN 56 H -0.07 0.36 -0.43 -0.55 8.47 7.78 1ujkA1 GLN 56 HA -0.04 0.10 0.61 -0.75 4.36 4.28 1ujkA1 GLN 56 HB2 -0.06 0.06 0.10 -0.04 2.15 2.21 1ujkA1 GLN 56 HB3 -0.03 -0.09 0.14 -0.04 2.02 2.00 1ujkA1 GLN 56 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.25 1ujkA1 GLN 56 HG3 -0.03 0.17 0.01 -0.04 2.39 2.50 1ujkA1 GLN 56 HE21 -0.04 -0.11 0.03 -0.04 6.97 6.80 1ujkA1 GLN 56 HE22 -0.06 0.31 0.10 -0.04 7.69 7.99 1ujkA1 SER 57 H -0.11 0.34 -0.59 -0.55 8.46 7.56 1ujkA1 SER 57 HA -0.12 0.08 0.47 -0.75 4.49 4.17 1ujkA1 SER 57 HB2 -0.15 0.03 0.12 -0.04 3.95 3.90 1ujkA1 SER 57 HB3 -0.08 0.09 0.10 -0.04 3.93 4.00 1ujkA1 PRO 58 HA -0.00 0.17 0.46 -0.51 4.44 4.55 1ujkA1 PRO 58 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 1ujkA1 PRO 58 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1ujkA1 PRO 58 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1ujkA1 PRO 58 HG3 -0.00 0.13 0.11 -0.04 2.03 2.22 1ujkA1 PRO 58 HD2 -0.02 0.01 0.22 -0.04 3.68 3.84 1ujkA1 PRO 58 HD3 -0.05 0.22 0.28 -0.04 3.65 4.06 1ujkA1 GLN 59 H -0.01 0.11 -0.31 -0.55 8.47 7.71 1ujkA1 GLN 59 HA 0.04 0.11 0.72 -0.75 4.36 4.47 1ujkA1 GLN 59 HB2 0.01 0.01 0.19 -0.04 2.15 2.32 1ujkA1 GLN 59 HB3 0.06 -0.04 0.09 -0.04 2.02 2.09 1ujkA1 GLN 59 HG2 0.03 0.04 0.01 -0.04 2.40 2.44 1ujkA1 GLN 59 HG3 0.01 -0.01 0.00 -0.04 2.39 2.36 1ujkA1 GLN 59 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 1ujkA1 GLN 59 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1ujkA1 GLU 60 H 0.05 0.27 0.18 -0.55 8.60 8.56 1ujkA1 GLU 60 HA 0.05 0.15 0.29 -0.75 4.29 4.03 1ujkA1 GLU 60 HB2 0.05 0.09 0.18 -0.04 2.09 2.38 1ujkA1 GLU 60 HB3 0.09 -0.03 0.14 -0.04 1.99 2.16 1ujkA1 GLU 60 HG2 0.12 -0.01 -0.19 -0.04 2.34 2.22 1ujkA1 GLU 60 HG3 0.06 -0.02 0.06 -0.04 2.34 2.39 1ujkA1 TRP 61 H 0.26 0.12 -0.10 -0.55 7.97 7.71 1ujkA1 TRP 61 HA -0.03 0.02 0.38 -0.75 4.62 4.24 1ujkA1 TRP 61 HB2 -0.02 -0.02 0.09 -0.04 3.23 3.24 1ujkA1 TRP 61 HB3 -0.03 0.02 0.04 -0.04 3.23 3.22 1ujkA1 TRP 61 HD1 -0.03 0.20 -0.00 -0.04 7.22 7.35 1ujkA1 TRP 61 HE1 -0.04 0.36 -0.10 -0.04 10.20 10.37 1ujkA1 TRP 61 HE3 -0.03 -0.06 0.03 -0.04 7.59 7.49 1ujkA1 TRP 61 HZ2 -0.06 -0.07 -0.45 -0.04 7.44 6.82 1ujkA1 TRP 61 HZ3 -0.04 -0.02 -0.07 -0.04 7.13 6.96 1ujkA1 TRP 61 HH2 -0.07 -0.10 -0.10 -0.04 7.19 6.88 1ujkA1 GLU 62 H 0.05 0.20 -0.30 -0.55 8.60 8.00 1ujkA1 GLU 62 HA -0.30 0.25 0.49 -0.75 4.29 3.98 1ujkA1 GLU 62 HB2 -0.05 -0.12 0.15 -0.04 2.09 2.03 1ujkA1 GLU 62 HB3 -0.06 0.12 0.18 -0.04 1.99 2.18 1ujkA1 GLU 62 HG2 -0.12 0.04 -0.08 -0.04 2.34 2.15 1ujkA1 GLU 62 HG3 -0.14 0.18 0.09 -0.04 2.34 2.44 1ujkA1 ALA 63 H -0.04 0.39 -0.03 -0.55 8.40 8.17 1ujkA1 ALA 63 HA -0.08 0.15 0.39 -0.75 4.34 4.05 1ujkA1 ALA 63 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1ujkA1 ILE 64 H -0.01 0.69 -0.08 -0.55 8.25 8.30 1ujkA1 ILE 64 HA -0.00 0.01 0.40 -0.75 4.18 3.83 1ujkA1 ILE 64 HB 0.21 0.07 0.10 -0.04 1.89 2.23 1ujkA1 ILE 64 HG12 0.11 0.24 0.01 -0.04 1.49 1.80 1ujkA1 ILE 64 HG13 0.20 -0.08 -0.09 -0.04 1.21 1.20 1ujkA1 ILE 64 HG23 0.17 -0.02 -0.16 -0.04 0.93 0.88 1ujkA1 ILE 64 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.76 1ujkA1 GLN 65 H -0.49 0.61 -0.14 -0.55 8.47 7.90 1ujkA1 GLN 65 HA -0.44 -0.05 0.45 -0.75 4.36 3.57 1ujkA1 GLN 65 HB2 -0.59 0.13 0.21 -0.04 2.15 1.85 1ujkA1 GLN 65 HB3 -0.56 0.13 0.18 -0.04 2.02 1.74 1ujkA1 GLN 65 HG2 -1.48 -0.18 -0.00 -0.04 2.40 0.70 1ujkA1 GLN 65 HG3 -2.09 0.25 0.11 -0.04 2.39 0.62 1ujkA1 GLN 65 HE21 -0.75 0.33 -0.49 -0.04 6.97 6.02 1ujkA1 GLN 65 HE22 -1.45 0.12 -0.36 -0.04 7.69 5.96 1ujkA1 ALA 66 H -0.23 0.58 -0.25 -0.55 8.40 7.96 1ujkA1 ALA 66 HA -0.19 -0.03 0.36 -0.75 4.34 3.72 1ujkA1 ALA 66 HB3 -0.10 0.06 -0.00 -0.04 1.41 1.33 1ujkA1 LEU 67 H -0.06 0.58 -0.23 -0.55 8.37 8.12 1ujkA1 LEU 67 HA 0.09 -0.00 0.45 -0.75 4.35 4.13 1ujkA1 LEU 67 HB2 0.00 0.15 0.15 -0.04 1.64 1.90 1ujkA1 LEU 67 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 1ujkA1 LEU 67 HG 0.02 0.18 0.05 -0.04 1.64 1.85 1ujkA1 LEU 67 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1ujkA1 LEU 67 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.88 1ujkA1 THR 68 H -0.09 0.47 -0.28 -0.55 8.28 7.84 1ujkA1 THR 68 HA 0.05 0.02 0.47 -0.75 4.39 4.17 1ujkA1 THR 68 HB -0.24 0.20 0.18 -0.04 4.32 4.42 1ujkA1 THR 68 HG23 -0.20 -0.04 -0.06 -0.04 1.22 0.88 1ujkA1 VAL 69 H -0.12 0.56 -0.16 -0.55 8.24 7.97 1ujkA1 VAL 69 HA -0.04 -0.03 0.42 -0.75 4.13 3.72 1ujkA1 VAL 69 HB -0.18 0.19 0.16 -0.04 2.12 2.24 1ujkA1 VAL 69 HG13 -0.33 -0.02 -0.10 -0.04 0.97 0.48 1ujkA1 VAL 69 HG23 -0.28 0.05 -0.02 -0.04 0.95 0.66 1ujkA1 LEU 70 H 0.07 0.63 -0.12 -0.55 8.37 8.40 1ujkA1 LEU 70 HA 0.26 -0.03 0.36 -0.75 4.35 4.19 1ujkA1 LEU 70 HB2 0.25 0.01 0.07 -0.04 1.64 1.93 1ujkA1 LEU 70 HB3 0.25 0.11 0.16 -0.04 1.64 2.12 1ujkA1 LEU 70 HG 0.63 0.01 -0.28 -0.04 1.64 1.97 1ujkA1 LEU 70 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.02 1ujkA1 LEU 70 HD23 0.60 0.00 -0.06 -0.04 0.89 1.39 1ujkA1 GLU 71 H 0.21 0.66 -0.17 -0.55 8.60 8.76 1ujkA1 GLU 71 HA 0.45 0.01 0.37 -0.75 4.29 4.36 1ujkA1 GLU 71 HB2 0.17 0.02 0.10 -0.04 2.09 2.34 1ujkA1 GLU 71 HB3 0.17 0.07 0.16 -0.04 1.99 2.36 1ujkA1 GLU 71 HG2 0.20 -0.00 -0.30 -0.04 2.34 2.19 1ujkA1 GLU 71 HG3 0.18 -0.02 -0.01 -0.04 2.34 2.45 1ujkA1 THR 72 H 0.18 0.52 -0.30 -0.55 8.28 8.14 1ujkA1 THR 72 HA 0.20 0.03 0.41 -0.75 4.39 4.28 1ujkA1 THR 72 HB 0.16 0.09 0.13 -0.04 4.32 4.66 1ujkA1 THR 72 HG23 0.23 -0.04 -0.13 -0.04 1.22 1.24 1ujkA1 CYS 73 H 0.12 0.67 -0.02 -0.55 8.50 8.72 1ujkA1 CYS 73 HA -0.05 -0.01 0.45 -0.75 4.58 4.22 1ujkA1 CYS 73 HB2 -0.20 0.09 0.09 -0.04 2.97 2.90 1ujkA1 CYS 73 HB3 -0.85 -0.07 0.04 -0.04 2.97 2.04 1ujkA1 MET 74 H 0.30 0.54 -0.23 -0.55 8.47 8.54 1ujkA1 MET 74 HA 0.40 -0.02 0.40 -0.75 4.52 4.55 1ujkA1 MET 74 HB2 0.36 0.13 0.08 -0.04 2.15 2.69 1ujkA1 MET 74 HB3 -0.06 -0.04 -0.03 -0.04 2.03 1.87 1ujkA1 MET 74 HG2 0.19 0.03 0.00 -0.04 2.63 2.81 1ujkA1 MET 74 HG3 -0.74 -0.04 -0.06 -0.04 2.56 1.68 1ujkA1 MET 74 HE3 -1.41 0.01 -0.01 -0.04 2.10 0.64 1ujkA1 LYS 75 H 0.21 0.27 -0.46 -0.55 8.42 7.88 1ujkA1 LYS 75 HA 0.16 0.02 0.44 -0.75 4.32 4.19 1ujkA1 LYS 75 HB2 0.14 0.19 0.18 -0.04 1.87 2.34 1ujkA1 LYS 75 HB3 0.10 -0.12 0.04 -0.04 1.79 1.77 1ujkA1 LYS 75 HG2 0.14 -0.06 0.03 -0.04 1.46 1.53 1ujkA1 LYS 75 HG3 0.20 0.19 0.05 -0.04 1.46 1.87 1ujkA1 LYS 75 HD2 0.15 -0.02 -0.07 -0.04 1.69 1.70 1ujkA1 LYS 75 HD3 0.09 -0.06 -0.00 -0.04 1.68 1.67 1ujkA1 LYS 75 HE2 0.08 -0.06 -0.03 -0.04 2.99 2.94 1ujkA1 LYS 75 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1ujkA1 SER 76 H 0.12 0.31 -0.52 -0.55 8.46 7.83 1ujkA1 SER 76 HA 0.04 -0.00 0.53 -0.75 4.49 4.31 1ujkA1 SER 76 HB2 -0.03 0.31 0.18 -0.04 3.95 4.38 1ujkA1 SER 76 HB3 -0.04 -0.16 0.05 -0.04 3.93 3.73 1ujkA1 CYS 77 H 0.00 0.08 0.12 -0.55 8.50 8.15 1ujkA1 CYS 77 HA 0.10 0.28 0.51 -0.75 4.58 4.71 1ujkA1 CYS 77 HB2 0.04 0.01 0.16 -0.04 2.97 3.13 1ujkA1 CYS 77 HB3 0.03 0.04 0.11 -0.04 2.97 3.12 1ujkA1 GLY 78 H -0.19 0.24 -0.55 -0.55 8.43 7.39 1ujkA1 GLY 78 HA2 -0.12 0.08 0.67 -0.51 4.01 4.12 1ujkA1 GLY 78 HA3 -0.16 -0.00 0.28 -0.51 4.01 3.61 1ujkA1 LYS 79 H -0.09 0.18 0.21 -0.55 8.42 8.17 1ujkA1 LYS 79 HA -0.08 0.16 0.42 -0.75 4.32 4.07 1ujkA1 LYS 79 HB2 -0.02 0.09 0.15 -0.04 1.87 2.05 1ujkA1 LYS 79 HB3 -0.03 -0.04 0.13 -0.04 1.79 1.81 1ujkA1 LYS 79 HG2 -0.01 -0.04 -0.11 -0.04 1.46 1.26 1ujkA1 LYS 79 HG3 0.02 0.04 0.04 -0.04 1.46 1.51 1ujkA1 LYS 79 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1ujkA1 LYS 79 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1ujkA1 LYS 79 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1ujkA1 LYS 79 HE3 -0.00 0.00 0.05 -0.04 2.99 3.00 1ujkA1 ARG 80 H -0.05 0.11 -0.03 -0.55 8.46 7.94 1ujkA1 ARG 80 HA -0.02 0.08 0.37 -0.75 4.34 4.02 1ujkA1 ARG 80 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.92 1ujkA1 ARG 80 HB3 0.02 0.06 0.02 -0.04 1.80 1.85 1ujkA1 ARG 80 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 1ujkA1 ARG 80 HG3 -0.00 -0.05 0.09 -0.04 1.67 1.67 1ujkA1 ARG 80 HD2 0.11 0.04 0.05 -0.04 3.22 3.38 1ujkA1 ARG 80 HD3 0.08 0.00 0.02 -0.04 3.22 3.29 1ujkA1 PHE 81 H 0.02 0.14 -0.25 -0.55 8.34 7.70 1ujkA1 PHE 81 HA -0.13 0.03 0.44 -0.75 4.62 4.20 1ujkA1 PHE 81 HB2 -0.14 -0.02 0.03 -0.04 3.15 2.97 1ujkA1 PHE 81 HB3 -0.20 0.18 0.01 -0.04 3.06 3.00 1ujkA1 PHE 81 HD2 -0.10 0.06 -0.15 -0.04 7.28 7.05 1ujkA1 PHE 81 HE2 -0.09 0.02 -0.12 -0.04 7.38 7.15 1ujkA1 PHE 81 HZ -0.09 0.01 -0.07 -0.04 7.32 7.12 1ujkA1 HIS 82 H -0.14 0.34 -0.20 -0.55 8.41 7.86 1ujkA1 HIS 82 HA -0.37 0.06 0.40 -0.75 4.63 3.95 1ujkA1 HIS 82 HB2 -0.10 0.06 0.16 -0.04 3.26 3.35 1ujkA1 HIS 82 HB3 -0.16 -0.05 0.01 -0.04 3.20 2.96 1ujkA1 HIS 82 HD2 -0.08 -0.17 0.02 -0.04 6.97 6.69 1ujkA1 HIS 82 HE1 -0.00 -0.08 -0.06 -0.04 7.75 7.55 1ujkA1 ASP 83 H -0.06 0.54 -0.22 -0.55 8.40 8.12 1ujkA1 ASP 83 HA -0.10 0.03 0.42 -0.75 4.63 4.23 1ujkA1 ASP 83 HB2 -0.05 0.11 0.13 -0.04 2.71 2.86 1ujkA1 ASP 83 HB3 -0.06 -0.06 -0.01 -0.04 2.70 2.52 1ujkA1 GLU 84 H -0.20 0.42 -0.19 -0.55 8.60 8.08 1ujkA1 GLU 84 HA -0.12 0.01 0.42 -0.75 4.29 3.85 1ujkA1 GLU 84 HB2 -0.30 0.10 0.13 -0.04 2.09 1.98 1ujkA1 GLU 84 HB3 -0.21 -0.04 -0.11 -0.04 1.99 1.59 1ujkA1 GLU 84 HG2 -0.06 0.16 -0.01 -0.04 2.34 2.40 1ujkA1 GLU 84 HG3 -0.03 -0.15 -0.30 -0.04 2.34 1.81 1ujkA1 VAL 85 H -0.56 0.60 -0.08 -0.55 8.24 7.65 1ujkA1 VAL 85 HA -0.42 -0.00 0.50 -0.75 4.13 3.45 1ujkA1 VAL 85 HB -0.69 0.14 0.09 -0.04 2.12 1.62 1ujkA1 VAL 85 HG13 -0.46 -0.02 -0.09 -0.04 0.97 0.36 1ujkA1 VAL 85 HG23 -1.28 0.02 0.00 -0.04 0.95 -0.35 1ujkA1 GLY 86 H -0.24 0.35 -0.44 -0.55 8.43 7.56 1ujkA1 GLY 86 HA2 -0.12 0.02 0.40 -0.51 4.01 3.80 1ujkA1 GLY 86 HA3 -0.16 0.02 0.35 -0.51 4.01 3.71 1ujkA1 LYS 87 H -0.07 0.33 -0.84 -0.55 8.42 7.28 1ujkA1 LYS 87 HA -0.22 0.16 0.93 -0.75 4.32 4.43 1ujkA1 LYS 87 HB2 -0.02 0.18 0.14 -0.04 1.87 2.13 1ujkA1 LYS 87 HB3 -0.01 -0.21 0.09 -0.04 1.79 1.62 1ujkA1 LYS 87 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.32 1ujkA1 LYS 87 HG3 -0.09 0.42 -0.05 -0.04 1.46 1.70 1ujkA1 LYS 87 HD2 -0.04 0.02 0.05 -0.04 1.69 1.67 1ujkA1 LYS 87 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.57 1ujkA1 LYS 87 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1ujkA1 LYS 87 HE3 -0.05 0.07 -0.14 -0.04 2.99 2.82 1ujkA1 PHE 88 H -0.20 0.22 0.15 -0.55 8.34 7.96 1ujkA1 PHE 88 HA 0.02 0.06 0.37 -0.75 4.62 4.32 1ujkA1 PHE 88 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1ujkA1 PHE 88 HB3 0.00 0.04 0.04 -0.04 3.06 3.10 1ujkA1 PHE 88 HD2 0.02 -0.01 0.01 -0.04 7.28 7.25 1ujkA1 PHE 88 HE2 0.02 0.04 0.01 -0.04 7.38 7.41 1ujkA1 PHE 88 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 1ujkA1 ARG 89 H 0.11 0.05 -0.33 -0.55 8.46 7.74 1ujkA1 ARG 89 HA 0.09 0.07 0.35 -0.75 4.34 4.10 1ujkA1 ARG 89 HB2 0.07 -0.02 0.07 -0.04 1.90 1.98 1ujkA1 ARG 89 HB3 0.08 0.02 0.03 -0.04 1.80 1.88 1ujkA1 ARG 89 HG2 0.10 0.05 -0.20 -0.04 1.67 1.57 1ujkA1 ARG 89 HG3 0.07 0.01 0.03 -0.04 1.67 1.73 1ujkA1 ARG 89 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.21 1ujkA1 ARG 89 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 1ujkA1 PHE 90 H 0.17 0.28 -0.25 -0.55 8.34 7.99 1ujkA1 PHE 90 HA 0.02 0.15 0.77 -0.75 4.62 4.81 1ujkA1 PHE 90 HB2 -0.03 -0.03 0.04 -0.04 3.15 3.08 1ujkA1 PHE 90 HB3 -0.06 0.18 0.22 -0.04 3.06 3.37 1ujkA1 PHE 90 HD2 -0.01 0.12 0.01 -0.04 7.28 7.36 1ujkA1 PHE 90 HE2 0.09 0.00 -0.05 -0.04 7.38 7.39 1ujkA1 PHE 90 HZ 0.12 0.01 -0.10 -0.04 7.32 7.31 1ujkA1 LEU 91 H 0.12 0.64 0.16 -0.55 8.37 8.75 1ujkA1 LEU 91 HA -0.07 0.05 0.37 -0.75 4.35 3.94 1ujkA1 LEU 91 HB2 0.19 -0.09 -0.01 -0.04 1.64 1.70 1ujkA1 LEU 91 HB3 0.15 -0.04 -0.02 -0.04 1.64 1.70 1ujkA1 LEU 91 HG 0.10 0.32 0.05 -0.04 1.64 2.07 1ujkA1 LEU 91 HD13 -0.06 -0.04 -0.41 -0.04 0.93 0.38 1ujkA1 LEU 91 HD23 0.21 -0.02 -0.01 -0.04 0.89 1.03 1ujkA1 ASN 92 H 0.05 0.61 -0.28 -0.55 8.53 8.37 1ujkA1 ASN 92 HA -0.04 -0.00 0.43 -0.75 4.76 4.40 1ujkA1 ASN 92 HB2 -0.01 0.17 0.04 -0.04 2.88 3.05 1ujkA1 ASN 92 HB3 -0.08 -0.04 -0.01 -0.04 2.79 2.62 1ujkA1 ASN 92 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.83 1ujkA1 ASN 92 HD22 0.01 0.02 -0.06 -0.04 7.74 7.66 1ujkA1 GLU 93 H -0.16 0.41 -0.33 -0.55 8.60 7.98 1ujkA1 GLU 93 HA -0.12 0.03 0.44 -0.75 4.29 3.88 1ujkA1 GLU 93 HB2 -0.35 0.16 0.14 -0.04 2.09 2.00 1ujkA1 GLU 93 HB3 -0.11 0.00 0.05 -0.04 1.99 1.90 1ujkA1 GLU 93 HG2 -0.05 0.17 0.15 -0.04 2.34 2.58 1ujkA1 GLU 93 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 1ujkA1 LEU 94 H -0.26 0.32 -0.25 -0.55 8.37 7.63 1ujkA1 LEU 94 HA -0.11 0.10 0.51 -0.75 4.35 4.10 1ujkA1 LEU 94 HB2 -0.07 0.13 0.12 -0.04 1.64 1.78 1ujkA1 LEU 94 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 1ujkA1 LEU 94 HG -0.64 0.08 -0.03 -0.04 1.64 1.01 1ujkA1 LEU 94 HD13 0.25 -0.01 -0.04 -0.04 0.93 1.09 1ujkA1 LEU 94 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.72 1ujkA1 ILE 95 H -0.08 0.48 -0.10 -0.55 8.25 7.99 1ujkA1 ILE 95 HA -0.01 0.01 0.38 -0.75 4.18 3.81 1ujkA1 ILE 95 HB -0.10 0.15 0.17 -0.04 1.89 2.07 1ujkA1 ILE 95 HG12 0.03 -0.03 -0.00 -0.04 1.49 1.45 1ujkA1 ILE 95 HG13 0.01 0.26 0.06 -0.04 1.21 1.51 1ujkA1 ILE 95 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.76 1ujkA1 ILE 95 HD13 0.04 -0.04 -0.07 -0.04 0.88 0.77 1ujkA1 LYS 96 H -0.16 0.49 -0.28 -0.55 8.42 7.91 1ujkA1 LYS 96 HA -0.31 -0.03 0.40 -0.75 4.32 3.63 1ujkA1 LYS 96 HB2 -0.13 0.21 0.08 -0.04 1.87 1.99 1ujkA1 LYS 96 HB3 -0.12 -0.07 0.03 -0.04 1.79 1.59 1ujkA1 LYS 96 HG2 -0.72 -0.08 0.02 -0.04 1.46 0.64 1ujkA1 LYS 96 HG3 -0.33 0.28 0.08 -0.04 1.46 1.45 1ujkA1 LYS 96 HD2 -0.12 0.03 0.00 -0.04 1.69 1.56 1ujkA1 LYS 96 HD3 -0.11 -0.02 -0.01 -0.04 1.68 1.49 1ujkA1 LYS 96 HE2 -0.17 -0.03 -0.05 -0.04 2.99 2.70 1ujkA1 LYS 96 HE3 -0.15 -0.01 -0.15 -0.04 2.99 2.63 1ujkA1 VAL 97 H -0.05 0.30 -0.48 -0.55 8.24 7.46 1ujkA1 VAL 97 HA 0.01 0.04 0.43 -0.75 4.13 3.86 1ujkA1 VAL 97 HB -0.02 0.10 0.09 -0.04 2.12 2.25 1ujkA1 VAL 97 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1ujkA1 VAL 97 HG23 -0.03 0.07 -0.02 -0.04 0.95 0.92 1ujkA1 VAL 98 H 0.00 0.34 -0.10 -0.55 8.24 7.93 1ujkA1 VAL 98 HA 0.02 0.15 0.68 -0.75 4.13 4.22 1ujkA1 VAL 98 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1ujkA1 VAL 98 HG13 0.01 -0.01 -0.00 -0.04 0.97 0.93 1ujkA1 VAL 98 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1ujkA1 SER 99 H 0.06 0.50 -0.09 -0.55 8.46 8.38 1ujkA1 SER 99 HA 0.06 0.18 0.60 -0.75 4.49 4.58 1ujkA1 SER 99 HB2 0.34 0.01 0.15 -0.04 3.95 4.41 1ujkA1 SER 99 HB3 0.24 -0.15 0.03 -0.04 3.93 4.00 1ujkA1 PRO 100 HA 0.01 -0.07 0.33 -0.51 4.44 4.20 1ujkA1 PRO 100 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 1ujkA1 PRO 100 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1ujkA1 PRO 100 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 1ujkA1 PRO 100 HG3 0.01 0.11 0.03 -0.04 2.03 2.14 1ujkA1 PRO 100 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 1ujkA1 PRO 100 HD3 0.02 0.36 0.37 -0.04 3.65 4.37 1ujkA1 LYS 101 H -0.01 0.06 -0.44 -0.55 8.42 7.47 1ujkA1 LYS 101 HA -0.17 0.10 0.41 -0.75 4.32 3.90 1ujkA1 LYS 101 HB2 -0.38 -0.02 -0.04 -0.04 1.87 1.38 1ujkA1 LYS 101 HB3 -0.50 0.01 0.05 -0.04 1.79 1.32 1ujkA1 LYS 101 HG2 -0.11 0.03 -0.01 -0.04 1.46 1.33 1ujkA1 LYS 101 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 1ujkA1 LYS 101 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1ujkA1 LYS 101 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.52 1ujkA1 LYS 101 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1ujkA1 LYS 101 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1ujkA1 TYR 102 H 0.10 0.36 -0.44 -0.55 8.29 7.76 1ujkA1 TYR 102 HA -0.00 0.20 0.96 -0.75 4.56 4.97 1ujkA1 TYR 102 HB2 -0.01 0.13 0.35 -0.04 3.06 3.49 1ujkA1 TYR 102 HB3 -0.00 0.00 0.12 -0.04 2.98 3.06 1ujkA1 TYR 102 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 1ujkA1 TYR 102 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 1ujkA1 LEU 103 H 0.18 0.63 0.28 -0.55 8.37 8.91 1ujkA1 LEU 103 HA 0.05 0.12 0.74 -0.75 4.35 4.51 1ujkA1 LEU 103 HB2 0.04 0.14 0.06 -0.04 1.64 1.84 1ujkA1 LEU 103 HB3 0.03 -0.03 0.06 -0.04 1.64 1.65 1ujkA1 LEU 103 HG 0.08 -0.07 -0.07 -0.04 1.64 1.54 1ujkA1 LEU 103 HD13 0.01 0.00 -0.10 -0.04 0.93 0.79 1ujkA1 LEU 103 HD23 0.04 0.01 -0.10 -0.04 0.89 0.81 1ujkA1 GLY 104 H 0.08 0.45 -0.16 -0.55 8.43 8.26 1ujkA1 GLY 104 HA2 0.03 0.26 0.17 -0.51 4.01 3.97 1ujkA1 GLY 104 HA3 0.04 -0.06 -0.47 -0.51 4.01 3.01 1ujkA1 SER 105 H 0.02 0.21 -0.32 -0.55 8.46 7.82 1ujkA1 SER 105 HA 0.01 0.08 0.46 -0.75 4.49 4.28 1ujkA1 SER 105 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 1ujkA1 SER 105 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 1ujkA1 ARG 106 H 0.02 0.58 -0.49 -0.55 8.46 8.01 1ujkA1 ARG 106 HA 0.01 0.13 0.88 -0.75 4.34 4.61 1ujkA1 ARG 106 HB2 0.02 0.08 0.06 -0.04 1.90 2.02 1ujkA1 ARG 106 HB3 0.01 -0.07 0.17 -0.04 1.80 1.87 1ujkA1 ARG 106 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 1ujkA1 ARG 106 HG3 0.01 -0.06 -0.40 -0.04 1.67 1.19 1ujkA1 ARG 106 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1ujkA1 ARG 106 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1ujkA1 THR 107 H 0.01 0.39 -0.06 -0.55 8.28 8.08 1ujkA1 THR 107 HA 0.01 0.10 0.96 -0.75 4.39 4.71 1ujkA1 THR 107 HB 0.01 0.10 0.08 -0.04 4.32 4.48 1ujkA1 THR 107 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1ujkA1 SER 108 H 0.02 0.10 0.16 -0.55 8.46 8.19 1ujkA1 SER 108 HA 0.01 0.14 0.42 -0.75 4.49 4.31 1ujkA1 SER 108 HB2 0.02 -0.06 0.18 -0.04 3.95 4.04 1ujkA1 SER 108 HB3 0.02 0.12 0.18 -0.04 3.93 4.21 1ujkA1 GLU 109 H 0.01 0.16 0.21 -0.55 8.60 8.43 1ujkA1 GLU 109 HA 0.01 0.20 0.47 -0.75 4.29 4.21 1ujkA1 GLU 109 HB2 0.01 0.04 0.19 -0.04 2.09 2.28 1ujkA1 GLU 109 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 1ujkA1 GLU 109 HG2 0.00 0.02 0.04 -0.04 2.34 2.35 1ujkA1 GLU 109 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1ujkA1 LYS 110 H 0.02 0.06 -0.08 -0.55 8.42 7.86 1ujkA1 LYS 110 HA 0.02 0.09 0.37 -0.75 4.32 4.05 1ujkA1 LYS 110 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1ujkA1 LYS 110 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 1ujkA1 LYS 110 HG2 0.05 0.03 -0.23 -0.04 1.46 1.28 1ujkA1 LYS 110 HG3 0.04 0.02 0.01 -0.04 1.46 1.48 1ujkA1 LYS 110 HD2 0.03 0.00 -0.01 -0.04 1.69 1.68 1ujkA1 LYS 110 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.64 1ujkA1 LYS 110 HE2 0.11 0.01 -0.06 -0.04 2.99 3.01 1ujkA1 LYS 110 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1ujkA1 VAL 111 H 0.02 0.06 -0.31 -0.55 8.24 7.46 1ujkA1 VAL 111 HA 0.03 0.06 0.40 -0.75 4.13 3.87 1ujkA1 VAL 111 HB 0.02 0.07 0.06 -0.04 2.12 2.23 1ujkA1 VAL 111 HG13 0.01 0.04 -0.16 -0.04 0.97 0.82 1ujkA1 VAL 111 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.92 1ujkA1 LYS 112 H 0.01 0.50 -0.14 -0.55 8.42 8.24 1ujkA1 LYS 112 HA 0.01 0.04 0.33 -0.75 4.32 3.94 1ujkA1 LYS 112 HB2 0.01 -0.00 0.14 -0.04 1.87 1.97 1ujkA1 LYS 112 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 1ujkA1 LYS 112 HG2 0.01 0.00 -0.10 -0.04 1.46 1.33 1ujkA1 LYS 112 HG3 0.01 0.10 -0.06 -0.04 1.46 1.46 1ujkA1 LYS 112 HD2 0.01 -0.02 0.10 -0.04 1.69 1.74 1ujkA1 LYS 112 HD3 0.02 0.12 0.12 -0.04 1.68 1.90 1ujkA1 LYS 112 HE2 0.01 0.20 -0.18 -0.04 2.99 2.98 1ujkA1 LYS 112 HE3 0.01 -0.16 -0.01 -0.04 2.99 2.78 1ujkA1 ASN 113 H 0.01 0.70 -0.14 -0.55 8.53 8.55 1ujkA1 ASN 113 HA 0.00 0.02 0.42 -0.75 4.76 4.45 1ujkA1 ASN 113 HB2 0.01 0.10 0.13 -0.04 2.88 3.08 1ujkA1 ASN 113 HB3 0.00 -0.07 -0.01 -0.04 2.79 2.67 1ujkA1 ASN 113 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 1ujkA1 ASN 113 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 1ujkA1 LYS 114 H 0.01 0.45 -0.27 -0.55 8.42 8.06 1ujkA1 LYS 114 HA -0.01 -0.01 0.41 -0.75 4.32 3.96 1ujkA1 LYS 114 HB2 0.02 0.07 0.13 -0.04 1.87 2.05 1ujkA1 LYS 114 HB3 0.01 0.15 0.14 -0.04 1.79 2.05 1ujkA1 LYS 114 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 1ujkA1 LYS 114 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.25 1ujkA1 LYS 114 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.67 1ujkA1 LYS 114 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1ujkA1 LYS 114 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1ujkA1 LYS 114 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 1ujkA1 ILE 115 H -0.00 0.53 -0.17 -0.55 8.25 8.05 1ujkA1 ILE 115 HA -0.05 -0.00 0.42 -0.75 4.18 3.80 1ujkA1 ILE 115 HB 0.00 0.18 0.15 -0.04 1.89 2.18 1ujkA1 ILE 115 HG12 0.03 -0.07 0.02 -0.04 1.49 1.42 1ujkA1 ILE 115 HG13 0.01 0.11 0.05 -0.04 1.21 1.35 1ujkA1 ILE 115 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1ujkA1 ILE 115 HD13 0.00 0.01 -0.05 -0.04 0.88 0.79 1ujkA1 LEU 116 H 0.00 0.54 -0.14 -0.55 8.37 8.23 1ujkA1 LEU 116 HA 0.10 -0.01 0.37 -0.75 4.35 4.06 1ujkA1 LEU 116 HB2 0.03 0.11 0.13 -0.04 1.64 1.86 1ujkA1 LEU 116 HB3 0.11 -0.08 0.01 -0.04 1.64 1.64 1ujkA1 LEU 116 HG 0.02 0.30 0.08 -0.04 1.64 2.00 1ujkA1 LEU 116 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1ujkA1 LEU 116 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.78 1ujkA1 GLU 117 H -0.03 0.59 -0.20 -0.55 8.60 8.42 1ujkA1 GLU 117 HA -0.03 -0.01 0.41 -0.75 4.29 3.91 1ujkA1 GLU 117 HB2 -0.06 0.13 0.14 -0.04 2.09 2.26 1ujkA1 GLU 117 HB3 -0.05 -0.07 0.01 -0.04 1.99 1.84 1ujkA1 GLU 117 HG2 -0.03 -0.08 0.02 -0.04 2.34 2.21 1ujkA1 GLU 117 HG3 -0.02 0.46 0.08 -0.04 2.34 2.82 1ujkA1 LEU 118 H -0.22 0.58 -0.16 -0.55 8.37 8.02 1ujkA1 LEU 118 HA -0.58 0.01 0.43 -0.75 4.35 3.45 1ujkA1 LEU 118 HB2 -0.51 0.10 0.17 -0.04 1.64 1.36 1ujkA1 LEU 118 HB3 -1.34 -0.05 -0.02 -0.04 1.64 0.18 1ujkA1 LEU 118 HG -0.14 0.21 0.07 -0.04 1.64 1.74 1ujkA1 LEU 118 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 1ujkA1 LEU 118 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1ujkA1 LEU 119 H -0.38 0.70 -0.05 -0.55 8.37 8.08 1ujkA1 LEU 119 HA -0.26 -0.01 0.34 -0.75 4.35 3.66 1ujkA1 LEU 119 HB2 0.05 0.11 0.15 -0.04 1.64 1.90 1ujkA1 LEU 119 HB3 0.11 -0.06 -0.04 -0.04 1.64 1.61 1ujkA1 LEU 119 HG -0.04 0.13 0.03 -0.04 1.64 1.73 1ujkA1 LEU 119 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 1ujkA1 LEU 119 HD23 0.28 -0.02 -0.02 -0.04 0.89 1.09 1ujkA1 TYR 120 H -0.20 0.63 -0.19 -0.55 8.29 7.98 1ujkA1 TYR 120 HA -0.84 -0.02 0.35 -0.75 4.56 3.30 1ujkA1 TYR 120 HB2 -0.32 0.03 0.10 -0.04 3.06 2.83 1ujkA1 TYR 120 HB3 -0.22 0.13 0.14 -0.04 2.98 2.98 1ujkA1 TYR 120 HD2 -0.24 0.02 -0.09 -0.04 7.15 6.80 1ujkA1 TYR 120 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.73 1ujkA1 SER 121 H -0.25 0.60 -0.15 -0.55 8.46 8.11 1ujkA1 SER 121 HA -0.18 -0.03 0.37 -0.75 4.49 3.89 1ujkA1 SER 121 HB2 -0.06 -0.07 0.07 -0.04 3.95 3.85 1ujkA1 SER 121 HB3 -0.12 0.06 0.14 -0.04 3.93 3.96 1ujkA1 TRP 122 H -0.35 0.54 -0.31 -0.55 7.97 7.31 1ujkA1 TRP 122 HA -0.12 0.02 0.53 -0.75 4.62 4.29 1ujkA1 TRP 122 HB2 -0.08 0.11 0.06 -0.04 3.23 3.27 1ujkA1 TRP 122 HB3 -0.10 -0.06 0.02 -0.04 3.23 3.05 1ujkA1 TRP 122 HD1 -0.06 -0.02 -0.19 -0.04 7.22 6.91 1ujkA1 TRP 122 HE1 0.04 0.01 -0.08 -0.04 10.20 10.13 1ujkA1 TRP 122 HE3 0.01 -0.02 -0.08 -0.04 7.59 7.47 1ujkA1 TRP 122 HZ2 0.11 -0.00 -0.17 -0.04 7.44 7.33 1ujkA1 TRP 122 HZ3 0.13 -0.03 -0.09 -0.04 7.13 7.10 1ujkA1 TRP 122 HH2 0.18 -0.03 -0.11 -0.04 7.19 7.19 1ujkA1 THR 123 H -0.18 0.51 -0.13 -0.55 8.28 7.92 1ujkA1 THR 123 HA -0.04 0.00 0.28 -0.75 4.39 3.88 1ujkA1 THR 123 HB -0.13 -0.08 0.02 -0.04 4.32 4.10 1ujkA1 THR 123 HG23 -0.18 0.07 -0.11 -0.04 1.22 0.95 1ujkA1 VAL 124 H -0.29 0.31 -0.41 -0.55 8.24 7.30 1ujkA1 VAL 124 HA -0.15 0.09 0.63 -0.75 4.13 3.94 1ujkA1 VAL 124 HB -0.23 0.07 0.11 -0.04 2.12 2.02 1ujkA1 VAL 124 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 1ujkA1 VAL 124 HG23 -0.57 0.01 -0.05 -0.04 0.95 0.30 1ujkA1 GLY 125 H -0.05 0.65 0.10 -0.55 8.43 8.58 1ujkA1 GLY 125 HA2 -0.02 0.04 0.53 -0.51 4.01 4.05 1ujkA1 GLY 125 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1ujkA1 LEU 126 H -0.01 0.56 -0.21 -0.55 8.37 8.17 1ujkA1 LEU 126 HA -0.06 0.14 0.85 -0.75 4.35 4.53 1ujkA1 LEU 126 HB2 -0.10 0.08 0.19 -0.04 1.64 1.77 1ujkA1 LEU 126 HB3 -0.15 -0.15 0.15 -0.04 1.64 1.45 1ujkA1 LEU 126 HG -0.13 -0.04 -0.36 -0.04 1.64 1.07 1ujkA1 LEU 126 HD13 -0.67 0.01 -0.00 -0.04 0.93 0.23 1ujkA1 LEU 126 HD23 -0.22 0.04 -0.01 -0.04 0.89 0.66 1ujkA1 PRO 127 HA -0.02 0.14 0.32 -0.51 4.44 4.37 1ujkA1 PRO 127 HB2 -0.02 -0.06 -0.05 -0.04 2.28 2.11 1ujkA1 PRO 127 HB3 -0.02 0.01 0.07 -0.04 2.02 2.05 1ujkA1 PRO 127 HG2 -0.02 -0.01 0.00 -0.04 2.03 1.96 1ujkA1 PRO 127 HG3 -0.04 0.25 -0.03 -0.04 2.03 2.17 1ujkA1 PRO 127 HD2 -0.02 0.03 -0.06 -0.04 3.68 3.59 1ujkA1 PRO 127 HD3 -0.03 0.15 -0.90 -0.04 3.65 2.82 1ujkA1 GLU 128 H -0.03 0.12 -0.49 -0.55 8.60 7.65 1ujkA1 GLU 128 HA -0.02 0.10 0.50 -0.75 4.29 4.12 1ujkA1 GLU 128 HB2 -0.02 0.03 -0.00 -0.04 2.09 2.06 1ujkA1 GLU 128 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.97 1ujkA1 GLU 128 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 1ujkA1 GLU 128 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1ujkA1 GLU 129 H -0.04 0.66 -0.31 -0.55 8.60 8.35 1ujkA1 GLU 129 HA -0.07 0.08 0.67 -0.75 4.29 4.22 1ujkA1 GLU 129 HB2 -0.06 0.19 0.22 -0.04 2.09 2.39 1ujkA1 GLU 129 HB3 -0.10 -0.10 0.18 -0.04 1.99 1.93 1ujkA1 GLU 129 HG2 -0.09 -0.04 -0.02 -0.04 2.34 2.14 1ujkA1 GLU 129 HG3 -0.17 0.05 0.03 -0.04 2.34 2.20 1ujkA1 VAL 130 H -0.03 0.46 -0.21 -0.55 8.24 7.90 1ujkA1 VAL 130 HA 0.00 0.14 0.33 -0.75 4.13 3.85 1ujkA1 VAL 130 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 1ujkA1 VAL 130 HG13 -0.00 0.06 0.06 -0.04 0.97 1.05 1ujkA1 VAL 130 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 1ujkA1 LYS 131 H -0.11 0.19 -0.23 -0.55 8.42 7.71 1ujkA1 LYS 131 HA -0.07 0.04 0.45 -0.75 4.32 3.99 1ujkA1 LYS 131 HB2 -0.35 0.34 0.09 -0.04 1.87 1.90 1ujkA1 LYS 131 HB3 -1.07 -0.10 -0.03 -0.04 1.79 0.55 1ujkA1 LYS 131 HG2 -0.40 -0.03 0.05 -0.04 1.46 1.04 1ujkA1 LYS 131 HG3 -0.21 -0.03 0.08 -0.04 1.46 1.27 1ujkA1 LYS 131 HD2 -0.33 0.30 0.22 -0.04 1.69 1.83 1ujkA1 LYS 131 HD3 -0.94 -0.24 0.13 -0.04 1.68 0.58 1ujkA1 LYS 131 HE2 -0.03 -0.01 0.05 -0.04 2.99 2.96 1ujkA1 LYS 131 HE3 -0.09 0.03 0.06 -0.04 2.99 2.95 1ujkA1 ILE 132 H -0.04 0.40 -0.24 -0.55 8.25 7.81 1ujkA1 ILE 132 HA 0.11 0.02 0.39 -0.75 4.18 3.95 1ujkA1 ILE 132 HB 0.06 0.23 0.05 -0.04 1.89 2.19 1ujkA1 ILE 132 HG12 0.06 0.00 -0.05 -0.04 1.49 1.47 1ujkA1 ILE 132 HG13 -0.05 -0.08 0.06 -0.04 1.21 1.10 1ujkA1 ILE 132 HG23 0.28 -0.02 -0.12 -0.04 0.93 1.03 1ujkA1 ILE 132 HD13 -0.06 0.02 -0.06 -0.04 0.88 0.74 1ujkA1 ALA 133 H 0.05 0.29 -0.22 -0.55 8.40 7.97 1ujkA1 ALA 133 HA 0.12 0.04 0.40 -0.75 4.34 4.15 1ujkA1 ALA 133 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 1ujkA1 GLU 134 H 0.11 0.48 -0.17 -0.55 8.60 8.47 1ujkA1 GLU 134 HA 0.12 0.02 0.39 -0.75 4.29 4.07 1ujkA1 GLU 134 HB2 0.31 0.10 0.17 -0.04 2.09 2.63 1ujkA1 GLU 134 HB3 0.22 -0.04 0.00 -0.04 1.99 2.13 1ujkA1 GLU 134 HG2 0.12 -0.03 0.02 -0.04 2.34 2.41 1ujkA1 GLU 134 HG3 0.11 0.32 0.07 -0.04 2.34 2.80 1ujkA1 ALA 135 H 0.23 0.55 -0.19 -0.55 8.40 8.45 1ujkA1 ALA 135 HA 0.15 -0.01 0.39 -0.75 4.34 4.13 1ujkA1 ALA 135 HB3 0.23 0.03 0.06 -0.04 1.41 1.69 1ujkA1 TYR 136 H 0.26 0.56 -0.18 -0.55 8.29 8.38 1ujkA1 TYR 136 HA 0.06 -0.00 0.38 -0.75 4.56 4.24 1ujkA1 TYR 136 HB2 0.08 0.10 0.05 -0.04 3.06 3.25 1ujkA1 TYR 136 HB3 0.07 0.08 0.09 -0.04 2.98 3.18 1ujkA1 TYR 136 HD2 0.07 0.01 -0.10 -0.04 7.15 7.10 1ujkA1 TYR 136 HE2 0.13 0.03 -0.03 -0.04 6.85 6.94 1ujkA1 GLN 137 H 0.16 0.67 -0.12 -0.55 8.47 8.63 1ujkA1 GLN 137 HA -0.01 0.02 0.41 -0.75 4.36 4.03 1ujkA1 GLN 137 HB2 0.08 0.11 0.14 -0.04 2.15 2.43 1ujkA1 GLN 137 HB3 0.04 -0.05 0.01 -0.04 2.02 1.99 1ujkA1 GLN 137 HG2 0.15 0.19 0.08 -0.04 2.40 2.79 1ujkA1 GLN 137 HG3 0.09 -0.05 -0.01 -0.04 2.39 2.37 1ujkA1 GLN 137 HE21 0.16 -0.01 -0.04 -0.04 6.97 7.04 1ujkA1 GLN 137 HE22 0.18 0.02 -0.03 -0.04 7.69 7.82 1ujkA1 MET 138 H 0.04 0.47 -0.27 -0.55 8.47 8.16 1ujkA1 MET 138 HA -0.00 0.03 0.45 -0.75 4.52 4.24 1ujkA1 MET 138 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 1ujkA1 MET 138 HB3 0.02 0.16 0.17 -0.04 2.03 2.34 1ujkA1 MET 138 HG2 -0.00 -0.04 -0.18 -0.04 2.63 2.36 1ujkA1 MET 138 HG3 -0.00 -0.02 0.02 -0.04 2.56 2.51 1ujkA1 MET 138 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.00 1ujkA1 LEU 139 H -0.04 0.53 -0.11 -0.55 8.37 8.21 1ujkA1 LEU 139 HA -0.04 0.00 0.39 -0.75 4.35 3.96 1ujkA1 LEU 139 HB2 -0.18 0.20 0.14 -0.04 1.64 1.75 1ujkA1 LEU 139 HB3 -0.09 -0.09 -0.01 -0.04 1.64 1.41 1ujkA1 LEU 139 HG 0.02 0.24 0.08 -0.04 1.64 1.94 1ujkA1 LEU 139 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1ujkA1 LEU 139 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1ujkA1 LYS 140 H -0.18 0.44 -0.32 -0.55 8.42 7.80 1ujkA1 LYS 140 HA -0.13 0.08 0.61 -0.75 4.32 4.12 1ujkA1 LYS 140 HB2 -0.31 -0.01 0.08 -0.04 1.87 1.58 1ujkA1 LYS 140 HB3 -0.10 0.08 0.07 -0.04 1.79 1.80 1ujkA1 LYS 140 HG2 -0.05 -0.00 0.01 -0.04 1.46 1.37 1ujkA1 LYS 140 HG3 -0.10 0.27 0.05 -0.04 1.46 1.64 1ujkA1 LYS 140 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1ujkA1 LYS 140 HD3 -0.06 -0.07 -0.07 -0.04 1.68 1.44 1ujkA1 LYS 140 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1ujkA1 LYS 140 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1ujkA1 LYS 141 H -0.05 0.36 -0.24 -0.55 8.42 7.93 1ujkA1 LYS 141 HA -0.02 0.07 0.56 -0.75 4.32 4.18 1ujkA1 LYS 141 HB2 -0.02 0.11 0.22 -0.04 1.87 2.14 1ujkA1 LYS 141 HB3 -0.01 -0.08 0.07 -0.04 1.79 1.74 1ujkA1 LYS 141 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1ujkA1 LYS 141 HG3 -0.01 0.36 0.11 -0.04 1.46 1.88 1ujkA1 LYS 141 HD2 0.00 -0.04 -0.05 -0.04 1.69 1.57 1ujkA1 LYS 141 HD3 0.00 -0.05 0.00 -0.04 1.68 1.60 1ujkA1 LYS 141 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ujkA1 LYS 141 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 1ujkA1 GLN 142 H -0.03 0.35 -0.16 -0.55 8.47 8.07 1ujkA1 GLN 142 HA -0.01 0.12 0.63 -0.75 4.36 4.34 1ujkA1 GLN 142 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 1ujkA1 GLN 142 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.08 1ujkA1 GLN 142 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.30 1ujkA1 GLN 142 HG3 -0.01 0.32 0.03 -0.04 2.39 2.69 1ujkA1 GLN 142 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1ujkA1 GLN 142 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1ujkA1 GLY 143 H -0.04 0.25 -0.69 -0.55 8.43 7.41 1ujkA1 GLY 143 HA2 -0.03 0.12 0.20 -0.51 4.01 3.79 1ujkA1 GLY 143 HA3 -0.02 0.06 0.47 -0.51 4.01 4.01 1ujkA1 ILE 144 H -0.04 0.21 -0.23 -0.55 8.25 7.65 1ujkA1 ILE 144 HA -0.02 0.06 0.39 -0.75 4.18 3.86 1ujkA1 ILE 144 HB -0.05 -0.04 0.08 -0.04 1.89 1.84 1ujkA1 ILE 144 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.42 1ujkA1 ILE 144 HG13 0.00 -0.09 0.00 -0.04 1.21 1.09 1ujkA1 ILE 144 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1ujkA1 ILE 144 HD13 0.00 0.02 -0.03 -0.04 0.88 0.84 1ujkA1 VAL 145 H -0.10 0.37 -0.24 -0.55 8.24 7.73 1ujkA1 VAL 145 HA -0.06 0.11 0.74 -0.75 4.13 4.16 1ujkA1 VAL 145 HB -0.29 -0.02 -0.07 -0.04 2.12 1.70 1ujkA1 VAL 145 HG13 -0.19 -0.02 -0.16 -0.04 0.97 0.55 1ujkA1 VAL 145 HG23 -0.32 -0.00 -0.16 -0.04 0.95 0.43 1ujkA1 LYS 146 H -0.04 0.13 -0.00 -0.55 8.42 7.96 1ujkA1 LYS 146 HA -0.03 0.15 0.13 -0.75 4.32 3.82 1ujkA1 LYS 146 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 1ujkA1 LYS 146 HB3 -0.02 0.00 0.05 -0.04 1.79 1.77 1ujkA1 LYS 146 HG2 -0.02 0.05 -0.01 -0.04 1.46 1.44 1ujkA1 LYS 146 HG3 -0.02 0.05 0.04 -0.04 1.46 1.48 1ujkA1 LYS 146 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1ujkA1 LYS 146 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1ujkA1 LYS 146 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1ujkA1 LYS 146 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.91