============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 7 1.040 -5.240 -0.839 -18.773 -99.200 -91.000 TRP6 7 1.020 -5.360 -3.191 -18.326 -99.200 -91.000 TYR 8 0.840 -1.373 -6.523 -19.047 -99.200 -91.000 PHE 9 1.000 4.111 -0.937 -18.140 -99.200 -91.000 PHE 24 1.000 8.406 6.173 -21.838 -99.200 -91.000 PHE 31 1.000 -2.145 5.953 -10.655 -99.200 -91.000 TYR 43 0.840 -2.752 -9.044 -13.694 -99.200 -91.000 TRP 50 1.040 8.549 15.315 -9.864 -99.200 -91.000 TRP6 50 1.020 7.272 17.233 -9.244 -99.200 -91.000 HIS 57 0.900 10.267 9.573 -5.189 -99.200 -91.000 HIS 60 0.900 5.436 -0.419 -6.971 -99.200 -91.000 TYR 61 0.840 -2.025 1.896 -5.491 -99.200 -91.000 TYR 71 0.840 -8.204 -10.116 -12.216 -99.200 -91.000 TYR 72 0.840 -9.889 -8.015 -3.864 -99.200 -91.000 PHE 79 1.000 -14.687 -2.925 -11.211 -99.200 -91.000 HIS 88 0.900 -16.522 1.138 -10.901 -99.200 -91.000 TYR 89 0.840 -10.150 0.489 -9.361 -99.200 -91.000 HIS 105 0.900 -6.176 7.273 -22.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aouF20 SER 1 HA 0.29 -0.02 0.02 -0.75 4.49 4.02 1aouF20 SER 1 HB2 0.04 0.05 -0.01 -0.04 3.95 3.99 1aouF20 SER 1 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 1aouF20 ILE 2 H -0.21 0.06 -0.05 -0.55 8.25 7.50 1aouF20 ILE 2 HA 0.00 0.09 0.37 -0.75 4.18 3.89 1aouF20 ILE 2 HB -0.51 -0.23 0.14 -0.04 1.89 1.24 1aouF20 ILE 2 HG12 -0.06 -0.07 0.06 -0.04 1.49 1.37 1aouF20 ILE 2 HG13 -0.21 0.14 0.05 -0.04 1.21 1.14 1aouF20 ILE 2 HG23 0.33 -0.02 -0.01 -0.04 0.93 1.18 1aouF20 ILE 2 HD13 -1.61 -0.01 0.01 -0.04 0.88 -0.78 1aouF20 GLN 3 H -0.28 -0.06 -0.07 -0.55 8.47 7.51 1aouF20 GLN 3 HA 0.17 0.23 0.68 -0.75 4.36 4.69 1aouF20 GLN 3 HB2 0.93 0.03 0.06 -0.04 2.15 3.12 1aouF20 GLN 3 HB3 -0.78 -0.20 0.19 -0.04 2.02 1.19 1aouF20 GLN 3 HG2 0.37 -0.05 0.06 -0.04 2.40 2.73 1aouF20 GLN 3 HG3 -0.01 -0.01 -0.13 -0.04 2.39 2.20 1aouF20 GLN 3 HE21 0.35 -0.03 0.00 -0.04 6.97 7.24 1aouF20 GLN 3 HE22 0.15 0.07 -0.01 -0.04 7.69 7.86 1aouF20 ALA 4 H -0.28 -0.11 0.02 -0.55 8.40 7.49 1aouF20 ALA 4 HA -0.06 0.22 0.48 -0.75 4.34 4.23 1aouF20 ALA 4 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1aouF20 GLU 5 H -0.17 -0.04 0.19 -0.55 8.60 8.03 1aouF20 GLU 5 HA -0.30 0.29 0.41 -0.75 4.29 3.94 1aouF20 GLU 5 HB2 -0.85 -0.02 0.18 -0.04 2.09 1.36 1aouF20 GLU 5 HB3 -0.44 0.24 -0.01 -0.04 1.99 1.74 1aouF20 GLU 5 HG2 -0.18 -0.13 -0.23 -0.04 2.34 1.76 1aouF20 GLU 5 HG3 -0.24 0.02 -0.13 -0.04 2.34 1.95 1aouF20 GLU 6 H -0.22 -0.15 0.24 -0.55 8.60 7.92 1aouF20 GLU 6 HA 0.09 0.31 0.88 -0.75 4.29 4.82 1aouF20 GLU 6 HB2 0.21 -0.09 0.20 -0.04 2.09 2.37 1aouF20 GLU 6 HB3 0.16 0.10 0.11 -0.04 1.99 2.31 1aouF20 GLU 6 HG2 0.05 0.14 -0.06 -0.04 2.34 2.43 1aouF20 GLU 6 HG3 -0.01 -0.33 0.05 -0.04 2.34 2.00 1aouF20 TRP 7 H -0.44 -0.07 0.23 -0.55 7.97 7.14 1aouF20 TRP 7 HA 0.08 0.70 1.09 -0.75 4.62 5.73 1aouF20 TRP 7 HB2 0.03 0.02 0.12 -0.04 3.23 3.37 1aouF20 TRP 7 HB3 0.07 0.06 0.09 -0.04 3.23 3.41 1aouF20 TRP 7 HD1 0.09 0.09 0.06 -0.04 7.22 7.42 1aouF20 TRP 7 HE1 0.04 0.08 0.03 -0.04 10.20 10.31 1aouF20 TRP 7 HE3 0.00 0.06 -0.29 -0.04 7.59 7.32 1aouF20 TRP 7 HZ2 -0.05 0.10 -0.07 -0.04 7.44 7.38 1aouF20 TRP 7 HZ3 -0.26 -0.00 -0.06 -0.04 7.13 6.76 1aouF20 TRP 7 HH2 -0.29 -0.03 -0.06 -0.04 7.19 6.78 1aouF20 TYR 8 H -0.44 0.00 -0.06 -0.55 8.29 7.24 1aouF20 TYR 8 HA -0.12 -0.00 0.74 -0.75 4.56 4.42 1aouF20 TYR 8 HB2 -0.34 0.14 -0.02 -0.04 3.06 2.80 1aouF20 TYR 8 HB3 -2.66 -0.14 -0.10 -0.04 2.98 0.04 1aouF20 TYR 8 HD2 -0.33 -0.08 -0.11 -0.04 7.15 6.58 1aouF20 TYR 8 HE2 0.09 0.11 -0.08 -0.04 6.85 6.93 1aouF20 PHE 9 H -0.26 0.44 0.13 -0.55 8.34 8.10 1aouF20 PHE 9 HA -0.48 0.25 0.80 -0.75 4.62 4.45 1aouF20 PHE 9 HB2 -0.25 0.03 0.12 -0.04 3.15 3.01 1aouF20 PHE 9 HB3 -0.25 0.01 -0.05 -0.04 3.06 2.73 1aouF20 PHE 9 HD2 -0.22 -0.19 -0.54 -0.04 7.28 6.30 1aouF20 PHE 9 HE2 -0.14 0.10 -0.23 -0.04 7.38 7.07 1aouF20 PHE 9 HZ -0.18 0.09 -0.10 -0.04 7.32 7.09 1aouF20 GLY 10 H -0.50 0.07 0.02 -0.55 8.43 7.47 1aouF20 GLY 10 HA2 -0.24 0.05 0.26 -0.51 4.01 3.57 1aouF20 GLY 10 HA3 -0.18 0.23 0.76 -0.51 4.01 4.31 1aouF20 LYS 11 H -0.03 0.28 0.00 -0.55 8.42 8.12 1aouF20 LYS 11 HA -0.01 0.04 1.01 -0.75 4.32 4.61 1aouF20 LYS 11 HB2 -0.01 0.02 0.24 -0.04 1.87 2.08 1aouF20 LYS 11 HB3 -0.02 0.07 0.13 -0.04 1.79 1.93 1aouF20 LYS 11 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 1aouF20 LYS 11 HG3 0.03 -0.17 -0.26 -0.04 1.46 1.02 1aouF20 LYS 11 HD2 0.02 0.03 0.03 -0.04 1.69 1.72 1aouF20 LYS 11 HD3 -0.01 0.00 0.07 -0.04 1.68 1.70 1aouF20 LYS 11 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1aouF20 LYS 11 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1aouF20 LEU 12 H -0.01 0.00 -0.08 -0.55 8.37 7.74 1aouF20 LEU 12 HA -0.02 0.21 0.84 -0.75 4.35 4.63 1aouF20 LEU 12 HB2 0.02 0.00 -0.11 -0.04 1.64 1.52 1aouF20 LEU 12 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.52 1aouF20 LEU 12 HG -0.05 0.03 0.05 -0.04 1.64 1.63 1aouF20 LEU 12 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1aouF20 LEU 12 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 1aouF20 GLY 13 H -0.04 0.04 0.11 -0.55 8.43 8.00 1aouF20 GLY 13 HA2 -0.07 0.33 0.78 -0.51 4.01 4.55 1aouF20 GLY 13 HA3 -0.07 0.00 0.35 -0.51 4.01 3.79 1aouF20 ARG 14 H -0.16 0.22 0.13 -0.55 8.46 8.09 1aouF20 ARG 14 HA -0.46 0.16 0.50 -0.75 4.34 3.78 1aouF20 ARG 14 HB2 -1.00 0.09 -0.03 -0.04 1.90 0.92 1aouF20 ARG 14 HB3 -0.53 0.03 0.00 -0.04 1.80 1.26 1aouF20 ARG 14 HG2 -0.17 -0.16 0.07 -0.04 1.67 1.37 1aouF20 ARG 14 HG3 -0.18 0.11 -0.06 -0.04 1.67 1.50 1aouF20 ARG 14 HD2 -0.16 0.01 0.01 -0.04 3.22 3.05 1aouF20 ARG 14 HD3 -0.11 -0.08 0.09 -0.04 3.22 3.09 1aouF20 LYS 15 H -0.11 0.05 -0.08 -0.55 8.42 7.72 1aouF20 LYS 15 HA -0.03 0.19 0.43 -0.75 4.32 4.16 1aouF20 LYS 15 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.86 1aouF20 LYS 15 HB3 -0.03 0.04 -0.05 -0.04 1.79 1.72 1aouF20 LYS 15 HG2 -0.01 0.03 0.01 -0.04 1.46 1.46 1aouF20 LYS 15 HG3 -0.02 0.03 0.02 -0.04 1.46 1.44 1aouF20 LYS 15 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1aouF20 LYS 15 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 1aouF20 LYS 15 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1aouF20 LYS 15 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1aouF20 ASP 16 H -0.05 0.01 -0.26 -0.55 8.40 7.56 1aouF20 ASP 16 HA 0.01 0.15 0.45 -0.75 4.63 4.48 1aouF20 ASP 16 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 1aouF20 ASP 16 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.67 1aouF20 ALA 17 H -0.07 0.17 -0.45 -0.55 8.40 7.51 1aouF20 ALA 17 HA -0.14 0.04 0.23 -0.75 4.34 3.72 1aouF20 ALA 17 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43 1aouF20 GLU 18 H 0.05 0.32 -0.52 -0.55 8.60 7.90 1aouF20 GLU 18 HA 0.02 0.04 0.36 -0.75 4.29 3.96 1aouF20 GLU 18 HB2 0.03 0.06 -0.05 -0.04 2.09 2.09 1aouF20 GLU 18 HB3 0.04 -0.02 0.03 -0.04 1.99 2.01 1aouF20 GLU 18 HG2 0.27 -0.08 -0.02 -0.04 2.34 2.47 1aouF20 GLU 18 HG3 0.05 0.09 0.19 -0.04 2.34 2.64 1aouF20 ARG 19 H 0.02 0.17 -0.49 -0.55 8.46 7.61 1aouF20 ARG 19 HA 0.03 0.02 0.49 -0.75 4.34 4.12 1aouF20 ARG 19 HB2 0.03 -0.03 0.32 -0.04 1.90 2.18 1aouF20 ARG 19 HB3 0.04 0.00 0.05 -0.04 1.80 1.85 1aouF20 ARG 19 HG2 0.01 0.10 0.05 -0.04 1.67 1.80 1aouF20 ARG 19 HG3 0.01 -0.09 -0.03 -0.04 1.67 1.52 1aouF20 ARG 19 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1aouF20 ARG 19 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1aouF20 GLN 20 H 0.07 0.34 0.10 -0.55 8.47 8.43 1aouF20 GLN 20 HA 0.15 -0.02 0.29 -0.75 4.36 4.02 1aouF20 GLN 20 HB2 0.20 -0.04 0.04 -0.04 2.15 2.31 1aouF20 GLN 20 HB3 0.26 0.06 -0.12 -0.04 2.02 2.18 1aouF20 GLN 20 HG2 0.10 -0.02 0.04 -0.04 2.40 2.48 1aouF20 GLN 20 HG3 0.21 -0.03 -0.01 -0.04 2.39 2.51 1aouF20 GLN 20 HE21 -0.13 0.05 -0.05 -0.04 6.97 6.79 1aouF20 GLN 20 HE22 0.75 -0.05 -0.09 -0.04 7.69 8.26 1aouF20 LEU 21 H 0.04 0.24 -0.79 -0.55 8.37 7.31 1aouF20 LEU 21 HA 0.07 0.03 0.44 -0.75 4.35 4.13 1aouF20 LEU 21 HB2 -0.01 0.21 0.15 -0.04 1.64 1.94 1aouF20 LEU 21 HB3 -0.00 -0.01 -0.02 -0.04 1.64 1.56 1aouF20 LEU 21 HG -0.04 0.02 0.01 -0.04 1.64 1.58 1aouF20 LEU 21 HD13 -0.12 -0.04 -0.07 -0.04 0.93 0.65 1aouF20 LEU 21 HD23 -0.16 -0.02 -0.18 -0.04 0.89 0.48 1aouF20 LEU 22 H 0.04 0.41 0.01 -0.55 8.37 8.28 1aouF20 LEU 22 HA 0.05 0.04 0.47 -0.75 4.35 4.16 1aouF20 LEU 22 HB2 0.01 -0.04 0.21 -0.04 1.64 1.78 1aouF20 LEU 22 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1aouF20 LEU 22 HG 0.00 0.23 0.16 -0.04 1.64 1.99 1aouF20 LEU 22 HD13 -0.08 -0.03 -0.12 -0.04 0.93 0.66 1aouF20 LEU 22 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 1aouF20 SER 23 H 0.05 0.23 0.15 -0.55 8.46 8.34 1aouF20 SER 23 HA 0.02 -0.03 0.29 -0.75 4.49 4.02 1aouF20 SER 23 HB2 0.08 -0.02 -0.22 -0.04 3.95 3.76 1aouF20 SER 23 HB3 0.05 -0.02 -0.08 -0.04 3.93 3.83 1aouF20 PHE 24 H 0.20 0.18 -0.34 -0.55 8.34 7.83 1aouF20 PHE 24 HA 0.00 -0.09 0.31 -0.75 4.62 4.09 1aouF20 PHE 24 HB2 0.03 -0.12 0.20 -0.04 3.15 3.22 1aouF20 PHE 24 HB3 0.03 0.13 0.15 -0.04 3.06 3.33 1aouF20 PHE 24 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.09 1aouF20 PHE 24 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 1aouF20 PHE 24 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.20 1aouF20 GLY 25 H 0.15 0.28 -0.45 -0.55 8.43 7.87 1aouF20 GLY 25 HA2 0.02 -0.00 0.33 -0.51 4.01 3.84 1aouF20 GLY 25 HA3 -0.08 0.07 0.85 -0.51 4.01 4.33 1aouF20 ASN 26 H 0.23 0.35 0.19 -0.55 8.53 8.75 1aouF20 ASN 26 HA 0.17 0.10 0.65 -0.75 4.76 4.92 1aouF20 ASN 26 HB2 0.19 0.06 0.20 -0.04 2.88 3.29 1aouF20 ASN 26 HB3 0.11 0.04 -0.01 -0.04 2.79 2.89 1aouF20 ASN 26 HD21 -0.15 0.04 0.00 -0.04 7.03 6.88 1aouF20 ASN 26 HD22 -0.34 -0.05 -0.03 -0.04 7.74 7.28 1aouF20 PRO 27 HA 0.04 0.01 0.46 -0.51 4.44 4.44 1aouF20 PRO 27 HB2 0.02 0.06 0.04 -0.04 2.28 2.36 1aouF20 PRO 27 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 1aouF20 PRO 27 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 1aouF20 PRO 27 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1aouF20 PRO 27 HD2 0.08 0.05 0.21 -0.04 3.68 3.97 1aouF20 PRO 27 HD3 0.06 0.24 0.28 -0.04 3.65 4.19 1aouF20 ARG 28 H 0.14 0.00 0.12 -0.55 8.46 8.17 1aouF20 ARG 28 HA 0.11 0.09 -0.14 -0.75 4.34 3.64 1aouF20 ARG 28 HB2 0.18 0.07 0.21 -0.04 1.90 2.32 1aouF20 ARG 28 HB3 0.21 -0.31 0.25 -0.04 1.80 1.91 1aouF20 ARG 28 HG2 0.12 -0.00 -0.12 -0.04 1.67 1.63 1aouF20 ARG 28 HG3 0.15 0.06 -0.08 -0.04 1.67 1.76 1aouF20 ARG 28 HD2 0.25 0.07 0.03 -0.04 3.22 3.52 1aouF20 ARG 28 HD3 0.30 -0.14 0.11 -0.04 3.22 3.45 1aouF20 GLY 29 H 0.27 0.39 0.20 -0.55 8.43 8.75 1aouF20 GLY 29 HA2 0.46 0.06 0.30 -0.51 4.01 4.32 1aouF20 GLY 29 HA3 0.18 0.18 0.52 -0.51 4.01 4.38 1aouF20 THR 30 H 0.13 0.16 -0.45 -0.55 8.28 7.57 1aouF20 THR 30 HA 0.14 0.08 0.61 -0.75 4.39 4.46 1aouF20 THR 30 HB 0.00 -0.14 0.17 -0.04 4.32 4.30 1aouF20 THR 30 HG23 0.05 0.01 -0.01 -0.04 1.22 1.22 1aouF20 PHE 31 H 0.50 0.44 -0.07 -0.55 8.34 8.65 1aouF20 PHE 31 HA -0.07 0.08 0.67 -0.75 4.62 4.55 1aouF20 PHE 31 HB2 0.06 -0.21 0.10 -0.04 3.15 3.06 1aouF20 PHE 31 HB3 0.01 0.04 0.03 -0.04 3.06 3.11 1aouF20 PHE 31 HD2 0.02 -0.05 -0.37 -0.04 7.28 6.85 1aouF20 PHE 31 HE2 0.13 -0.21 -0.00 -0.04 7.38 7.25 1aouF20 PHE 31 HZ 0.09 -0.12 -0.08 -0.04 7.32 7.17 1aouF20 LEU 32 H -0.13 0.27 0.08 -0.55 8.37 8.05 1aouF20 LEU 32 HA 0.06 0.07 0.73 -0.75 4.35 4.46 1aouF20 LEU 32 HB2 -0.80 -0.19 -0.20 -0.04 1.64 0.41 1aouF20 LEU 32 HB3 -0.39 0.19 -0.32 -0.04 1.64 1.08 1aouF20 LEU 32 HG -0.34 -0.02 -0.08 -0.04 1.64 1.16 1aouF20 LEU 32 HD13 -0.41 -0.07 -0.42 -0.04 0.93 -0.01 1aouF20 LEU 32 HD23 -1.01 0.01 -0.14 -0.04 0.89 -0.30 1aouF20 ILE 33 H -0.09 -0.15 -0.35 -0.55 8.25 7.11 1aouF20 ILE 33 HA 0.00 0.29 1.07 -0.75 4.18 4.79 1aouF20 ILE 33 HB 0.31 -0.11 0.53 -0.04 1.89 2.58 1aouF20 ILE 33 HG12 0.01 0.20 0.32 -0.04 1.49 1.99 1aouF20 ILE 33 HG13 0.25 0.12 -0.03 -0.04 1.21 1.51 1aouF20 ILE 33 HG23 -0.11 -0.04 0.14 -0.04 0.93 0.89 1aouF20 ILE 33 HD13 0.20 -0.07 0.05 -0.04 0.88 1.01 1aouF20 ARG 34 H 0.16 0.39 0.30 -0.55 8.46 8.76 1aouF20 ARG 34 HA 0.14 0.06 0.50 -0.75 4.34 4.28 1aouF20 ARG 34 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.90 1aouF20 ARG 34 HB3 -0.11 0.17 -0.13 -0.04 1.80 1.69 1aouF20 ARG 34 HG2 -0.03 -0.17 -0.50 -0.04 1.67 0.93 1aouF20 ARG 34 HG3 0.01 0.08 -0.51 -0.04 1.67 1.21 1aouF20 ARG 34 HD2 -0.08 -0.05 -0.83 -0.04 3.22 2.22 1aouF20 ARG 34 HD3 -0.12 -0.06 -0.39 -0.04 3.22 2.61 1aouF20 GLU 35 H 0.06 0.13 0.40 -0.55 8.60 8.64 1aouF20 GLU 35 HA -0.20 0.13 0.65 -0.75 4.29 4.11 1aouF20 GLU 35 HB2 -0.07 -0.17 0.25 -0.04 2.09 2.07 1aouF20 GLU 35 HB3 -0.11 0.09 -0.08 -0.04 1.99 1.85 1aouF20 GLU 35 HG2 -0.60 0.14 0.08 -0.04 2.34 1.92 1aouF20 GLU 35 HG3 -0.26 -0.02 0.08 -0.04 2.34 2.10 1aouF20 SER 36 H -0.04 0.39 -0.23 -0.55 8.46 8.03 1aouF20 SER 36 HA -0.02 0.01 0.42 -0.75 4.49 4.14 1aouF20 SER 36 HB2 -0.02 -0.14 0.11 -0.04 3.95 3.86 1aouF20 SER 36 HB3 -0.01 -0.16 0.05 -0.04 3.93 3.76 1aouF20 GLU 37 H -0.04 0.11 0.14 -0.55 8.60 8.27 1aouF20 GLU 37 HA -0.03 0.27 0.54 -0.75 4.29 4.32 1aouF20 GLU 37 HB2 -0.03 -0.12 0.07 -0.04 2.09 1.97 1aouF20 GLU 37 HB3 -0.03 0.06 0.15 -0.04 1.99 2.13 1aouF20 GLU 37 HG2 -0.04 0.13 -0.19 -0.04 2.34 2.21 1aouF20 GLU 37 HG3 -0.03 -0.10 -0.06 -0.04 2.34 2.10 1aouF20 THR 38 H -0.02 -0.09 -0.64 -0.55 8.28 6.97 1aouF20 THR 38 HA -0.01 0.17 0.64 -0.75 4.39 4.43 1aouF20 THR 38 HB -0.01 -0.09 0.04 -0.04 4.32 4.22 1aouF20 THR 38 HG23 -0.00 -0.03 -0.10 -0.04 1.22 1.04 1aouF20 THR 39 H -0.01 -0.05 -0.09 -0.55 8.28 7.59 1aouF20 THR 39 HA -0.00 0.29 0.83 -0.75 4.39 4.76 1aouF20 THR 39 HB 0.00 0.02 0.00 -0.04 4.32 4.31 1aouF20 THR 39 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 1aouF20 LYS 40 H -0.00 0.13 0.10 -0.55 8.42 8.10 1aouF20 LYS 40 HA -0.01 0.08 0.32 -0.75 4.32 3.96 1aouF20 LYS 40 HB2 -0.00 -0.01 -0.00 -0.04 1.87 1.81 1aouF20 LYS 40 HB3 -0.00 0.05 0.07 -0.04 1.79 1.86 1aouF20 LYS 40 HG2 0.00 0.03 0.10 -0.04 1.46 1.55 1aouF20 LYS 40 HG3 0.01 -0.07 0.12 -0.04 1.46 1.48 1aouF20 LYS 40 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1aouF20 LYS 40 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 1aouF20 LYS 40 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1aouF20 LYS 40 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1aouF20 GLY 41 H -0.02 -0.16 -0.57 -0.55 8.43 7.14 1aouF20 GLY 41 HA2 -0.05 0.22 0.30 -0.51 4.01 3.97 1aouF20 GLY 41 HA3 -0.05 0.08 0.56 -0.51 4.01 4.09 1aouF20 ALA 42 H -0.04 0.10 0.13 -0.55 8.40 8.04 1aouF20 ALA 42 HA -0.02 0.14 0.62 -0.75 4.34 4.32 1aouF20 ALA 42 HB3 -0.00 0.02 0.24 -0.04 1.41 1.64 1aouF20 TYR 43 H 0.04 0.52 0.30 -0.55 8.29 8.60 1aouF20 TYR 43 HA -0.05 0.19 1.08 -0.75 4.56 5.03 1aouF20 TYR 43 HB2 -0.29 0.03 -0.00 -0.04 3.06 2.76 1aouF20 TYR 43 HB3 -0.17 -0.02 0.14 -0.04 2.98 2.90 1aouF20 TYR 43 HD2 -0.37 0.10 -0.06 -0.04 7.15 6.78 1aouF20 TYR 43 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.85 1aouF20 SER 44 H 0.33 0.13 0.37 -0.55 8.46 8.73 1aouF20 SER 44 HA 0.07 -0.12 0.75 -0.75 4.49 4.43 1aouF20 SER 44 HB2 0.06 0.03 -0.11 -0.04 3.95 3.89 1aouF20 SER 44 HB3 0.03 -0.12 -0.07 -0.04 3.93 3.73 1aouF20 LEU 45 H 0.03 0.15 -0.01 -0.55 8.37 8.00 1aouF20 LEU 45 HA -0.01 0.37 1.14 -0.75 4.35 5.09 1aouF20 LEU 45 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.52 1aouF20 LEU 45 HB3 0.10 -0.05 0.24 -0.04 1.64 1.89 1aouF20 LEU 45 HG 0.08 0.25 0.05 -0.04 1.64 1.97 1aouF20 LEU 45 HD13 0.07 -0.03 -0.01 -0.04 0.93 0.91 1aouF20 LEU 45 HD23 0.03 0.06 -0.16 -0.04 0.89 0.78 1aouF20 SER 46 H -0.12 0.19 -0.00 -0.55 8.46 7.98 1aouF20 SER 46 HA -0.25 0.09 0.70 -0.75 4.49 4.28 1aouF20 SER 46 HB2 0.07 -0.08 0.05 -0.04 3.95 3.94 1aouF20 SER 46 HB3 -0.22 -0.05 0.00 -0.04 3.93 3.63 1aouF20 ILE 47 H -0.50 0.40 0.21 -0.55 8.25 7.81 1aouF20 ILE 47 HA -1.08 0.13 0.61 -0.75 4.18 3.09 1aouF20 ILE 47 HB -1.51 0.14 -0.12 -0.04 1.89 0.35 1aouF20 ILE 47 HG12 -1.53 0.09 -0.29 -0.04 1.49 -0.28 1aouF20 ILE 47 HG13 -0.47 -0.06 -0.13 -0.04 1.21 0.51 1aouF20 ILE 47 HG23 -0.77 -0.00 -0.18 -0.04 0.93 -0.05 1aouF20 ILE 47 HD13 -0.24 -0.05 -0.43 -0.04 0.88 0.11 1aouF20 ARG 48 H -0.45 0.27 -0.20 -0.55 8.46 7.53 1aouF20 ARG 48 HA -0.13 0.18 0.80 -0.75 4.34 4.43 1aouF20 ARG 48 HB2 -0.06 0.05 0.05 -0.04 1.90 1.90 1aouF20 ARG 48 HB3 -0.03 -0.20 0.08 -0.04 1.80 1.62 1aouF20 ARG 48 HG2 0.06 0.30 -0.40 -0.04 1.67 1.59 1aouF20 ARG 48 HG3 0.07 -0.24 -0.66 -0.04 1.67 0.80 1aouF20 ARG 48 HD2 0.06 -0.11 0.09 -0.04 3.22 3.22 1aouF20 ARG 48 HD3 -0.00 -0.06 0.05 -0.04 3.22 3.17 1aouF20 ASP 49 H 0.01 0.59 0.06 -0.55 8.40 8.51 1aouF20 ASP 49 HA 0.12 -0.03 0.70 -0.75 4.63 4.68 1aouF20 ASP 49 HB2 0.02 0.04 -0.28 -0.04 2.71 2.45 1aouF20 ASP 49 HB3 -0.00 -0.03 -0.10 -0.04 2.70 2.52 1aouF20 TRP 50 H 0.34 0.04 0.16 -0.55 7.97 7.96 1aouF20 TRP 50 HA 0.09 0.19 0.82 -0.75 4.62 4.97 1aouF20 TRP 50 HB2 0.02 -0.01 0.10 -0.04 3.23 3.30 1aouF20 TRP 50 HB3 0.03 -0.07 0.12 -0.04 3.23 3.27 1aouF20 TRP 50 HD1 0.01 -0.06 -0.32 -0.04 7.22 6.80 1aouF20 TRP 50 HE1 0.02 -0.04 0.01 -0.04 10.20 10.15 1aouF20 TRP 50 HE3 0.03 -0.02 -0.49 -0.04 7.59 7.07 1aouF20 TRP 50 HZ2 0.02 -0.02 -0.09 -0.04 7.44 7.31 1aouF20 TRP 50 HZ3 0.02 0.03 -0.12 -0.04 7.13 7.02 1aouF20 TRP 50 HH2 0.02 0.02 -0.10 -0.04 7.19 7.09 1aouF20 ASP 51 H -1.80 0.54 0.24 -0.55 8.40 6.83 1aouF20 ASP 51 HA -0.95 0.18 0.76 -0.75 4.63 3.87 1aouF20 ASP 51 HB2 -0.41 0.10 -0.22 -0.04 2.71 2.14 1aouF20 ASP 51 HB3 -0.54 -0.14 -0.09 -0.04 2.70 1.89 1aouF20 ASP 52 H -0.63 0.23 0.07 -0.55 8.40 7.52 1aouF20 ASP 52 HA 0.09 0.13 0.62 -0.75 4.63 4.71 1aouF20 ASP 52 HB2 0.34 -0.00 0.14 -0.04 2.71 3.14 1aouF20 ASP 52 HB3 0.08 0.04 0.23 -0.04 2.70 3.01 1aouF20 MET 53 H -0.44 0.14 -0.61 -0.55 8.47 7.01 1aouF20 MET 53 HA -0.06 0.14 0.48 -0.75 4.52 4.33 1aouF20 MET 53 HB2 -0.07 0.02 0.16 -0.04 2.15 2.21 1aouF20 MET 53 HB3 -0.10 0.07 -0.30 -0.04 2.03 1.65 1aouF20 MET 53 HG2 -0.21 0.01 -0.34 -0.04 2.63 2.05 1aouF20 MET 53 HG3 -0.12 0.03 -0.05 -0.04 2.56 2.38 1aouF20 MET 53 HE3 -0.28 0.02 -0.35 -0.04 2.10 1.46 1aouF20 LYS 54 H -0.20 -0.01 0.17 -0.55 8.42 7.83 1aouF20 LYS 54 HA -0.01 0.08 0.44 -0.75 4.32 4.07 1aouF20 LYS 54 HB2 0.10 -0.00 0.06 -0.04 1.87 1.99 1aouF20 LYS 54 HB3 -0.09 0.21 -0.00 -0.04 1.79 1.88 1aouF20 LYS 54 HG2 -0.29 -0.28 -0.05 -0.04 1.46 0.81 1aouF20 LYS 54 HG3 0.03 0.16 -0.17 -0.04 1.46 1.44 1aouF20 LYS 54 HD2 -0.21 0.00 -0.26 -0.04 1.69 1.19 1aouF20 LYS 54 HD3 -0.29 -0.01 -0.14 -0.04 1.68 1.20 1aouF20 LYS 54 HE2 -0.70 0.03 -0.08 -0.04 2.99 2.20 1aouF20 LYS 54 HE3 -0.22 0.02 -0.05 -0.04 2.99 2.70 1aouF20 GLY 55 H -0.36 0.06 0.34 -0.55 8.43 7.92 1aouF20 GLY 55 HA2 0.31 0.01 0.40 -0.51 4.01 4.22 1aouF20 GLY 55 HA3 0.06 0.28 1.06 -0.51 4.01 4.90 1aouF20 ASP 56 H 0.23 0.12 0.19 -0.55 8.40 8.40 1aouF20 ASP 56 HA 0.39 -0.08 0.58 -0.75 4.63 4.77 1aouF20 ASP 56 HB2 0.12 0.05 0.07 -0.04 2.71 2.92 1aouF20 ASP 56 HB3 0.29 0.03 0.11 -0.04 2.70 3.08 1aouF20 HIS 57 H 0.12 0.13 0.02 -0.55 8.41 8.14 1aouF20 HIS 57 HA -0.01 0.08 0.48 -0.75 4.63 4.43 1aouF20 HIS 57 HB2 -0.06 0.21 -0.08 -0.04 3.26 3.29 1aouF20 HIS 57 HB3 -0.06 -0.09 0.15 -0.04 3.20 3.15 1aouF20 HIS 57 HD2 -0.03 -0.08 0.09 -0.04 6.97 6.91 1aouF20 HIS 57 HE1 -0.08 -0.06 -0.21 -0.04 7.75 7.36 1aouF20 VAL 58 H 0.08 0.27 0.24 -0.55 8.24 8.29 1aouF20 VAL 58 HA -0.15 0.24 0.78 -0.75 4.13 4.25 1aouF20 VAL 58 HB -0.06 0.09 -0.15 -0.04 2.12 1.96 1aouF20 VAL 58 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.82 1aouF20 VAL 58 HG23 -0.27 0.05 -0.18 -0.04 0.95 0.51 1aouF20 LYS 59 H -0.45 0.42 0.34 -0.55 8.42 8.18 1aouF20 LYS 59 HA -0.53 0.17 0.76 -0.75 4.32 3.96 1aouF20 LYS 59 HB2 -0.17 0.03 -0.15 -0.04 1.87 1.54 1aouF20 LYS 59 HB3 -0.17 -0.00 -0.00 -0.04 1.79 1.57 1aouF20 LYS 59 HG2 0.08 0.01 0.04 -0.04 1.46 1.55 1aouF20 LYS 59 HG3 -0.06 -0.03 0.19 -0.04 1.46 1.52 1aouF20 LYS 59 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.67 1aouF20 LYS 59 HD3 -0.08 0.06 -0.15 -0.04 1.68 1.47 1aouF20 LYS 59 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.86 1aouF20 LYS 59 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1aouF20 HIS 60 H -0.12 0.27 0.17 -0.55 8.41 8.17 1aouF20 HIS 60 HA -0.33 0.18 0.63 -0.75 4.63 4.36 1aouF20 HIS 60 HB2 -0.02 -0.02 -0.12 -0.04 3.26 3.07 1aouF20 HIS 60 HB3 -0.09 -0.06 -0.12 -0.04 3.20 2.89 1aouF20 HIS 60 HD2 -0.01 0.04 -0.10 -0.04 6.97 6.85 1aouF20 HIS 60 HE1 -0.08 -0.01 -0.13 -0.04 7.75 7.48 1aouF20 TYR 61 H -0.12 0.49 0.01 -0.55 8.29 8.12 1aouF20 TYR 61 HA 0.06 0.19 0.96 -0.75 4.56 5.01 1aouF20 TYR 61 HB2 0.06 -0.03 0.21 -0.04 3.06 3.27 1aouF20 TYR 61 HB3 0.07 0.05 0.04 -0.04 2.98 3.11 1aouF20 TYR 61 HD2 0.10 0.14 -0.39 -0.04 7.15 6.96 1aouF20 TYR 61 HE2 0.16 -0.00 -0.07 -0.04 6.85 6.90 1aouF20 LYS 62 H 0.15 0.20 0.04 -0.55 8.42 8.25 1aouF20 LYS 62 HA 0.06 -0.03 0.48 -0.75 4.32 4.08 1aouF20 LYS 62 HB2 0.05 -0.04 0.13 -0.04 1.87 1.97 1aouF20 LYS 62 HB3 0.05 0.03 0.15 -0.04 1.79 1.98 1aouF20 LYS 62 HG2 0.02 0.20 0.05 -0.04 1.46 1.69 1aouF20 LYS 62 HG3 0.02 -0.09 0.02 -0.04 1.46 1.37 1aouF20 LYS 62 HD2 -0.01 0.01 -0.37 -0.04 1.69 1.27 1aouF20 LYS 62 HD3 -0.01 0.01 -0.26 -0.04 1.68 1.38 1aouF20 LYS 62 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1aouF20 LYS 62 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1aouF20 ILE 63 H 0.05 0.24 0.02 -0.55 8.25 8.02 1aouF20 ILE 63 HA -0.05 0.13 0.50 -0.75 4.18 4.01 1aouF20 ILE 63 HB 0.05 -0.21 -0.35 -0.04 1.89 1.34 1aouF20 ILE 63 HG12 -0.02 -0.00 -0.16 -0.04 1.49 1.26 1aouF20 ILE 63 HG13 0.01 0.06 -0.24 -0.04 1.21 1.01 1aouF20 ILE 63 HG23 -0.11 -0.03 -0.19 -0.04 0.93 0.56 1aouF20 ILE 63 HD13 -0.16 -0.00 -0.07 -0.04 0.88 0.61 1aouF20 ARG 64 H -0.37 0.41 0.13 -0.55 8.46 8.08 1aouF20 ARG 64 HA -0.08 0.11 0.82 -0.75 4.34 4.44 1aouF20 ARG 64 HB2 -0.56 0.15 0.09 -0.04 1.90 1.54 1aouF20 ARG 64 HB3 -0.89 -0.01 -0.01 -0.04 1.80 0.85 1aouF20 ARG 64 HG2 0.05 0.02 0.01 -0.04 1.67 1.71 1aouF20 ARG 64 HG3 0.02 -0.08 0.11 -0.04 1.67 1.68 1aouF20 ARG 64 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.17 1aouF20 ARG 64 HD3 -0.06 0.05 -0.22 -0.04 3.22 2.95 1aouF20 LYS 65 H 0.08 0.21 0.13 -0.55 8.42 8.28 1aouF20 LYS 65 HA 0.32 0.15 0.75 -0.75 4.32 4.79 1aouF20 LYS 65 HB2 0.57 0.03 -0.22 -0.04 1.87 2.20 1aouF20 LYS 65 HB3 0.22 -0.00 0.02 -0.04 1.79 1.98 1aouF20 LYS 65 HG2 0.08 0.22 -0.34 -0.04 1.46 1.38 1aouF20 LYS 65 HG3 -0.13 -0.08 -0.09 -0.04 1.46 1.12 1aouF20 LYS 65 HD2 0.40 -0.01 -0.07 -0.04 1.69 1.97 1aouF20 LYS 65 HD3 0.13 0.02 -0.11 -0.04 1.68 1.68 1aouF20 LYS 65 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1aouF20 LYS 65 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 1aouF20 LEU 66 H 0.20 0.37 0.09 -0.55 8.37 8.49 1aouF20 LEU 66 HA 0.13 0.12 0.51 -0.75 4.35 4.36 1aouF20 LEU 66 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.53 1aouF20 LEU 66 HB3 -0.00 -0.14 -0.04 -0.04 1.64 1.42 1aouF20 LEU 66 HG -0.09 0.06 -0.06 -0.04 1.64 1.51 1aouF20 LEU 66 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.87 1aouF20 LEU 66 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.83 1aouF20 ASP 67 H 0.04 0.20 0.19 -0.55 8.40 8.27 1aouF20 ASP 67 HA 0.03 0.16 0.46 -0.75 4.63 4.51 1aouF20 ASP 67 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1aouF20 ASP 67 HB3 0.01 0.05 -0.00 -0.04 2.70 2.72 1aouF20 ASN 68 H -0.00 -0.06 -0.37 -0.55 8.53 7.55 1aouF20 ASN 68 HA -0.02 0.17 0.53 -0.75 4.76 4.69 1aouF20 ASN 68 HB2 -0.04 -0.03 -0.12 -0.04 2.88 2.65 1aouF20 ASN 68 HB3 -0.03 0.06 0.05 -0.04 2.79 2.83 1aouF20 ASN 68 HD21 -0.02 -0.10 0.00 -0.04 7.03 6.87 1aouF20 ASN 68 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1aouF20 GLY 69 H -0.03 0.16 -0.74 -0.55 8.43 7.27 1aouF20 GLY 69 HA2 -0.13 0.04 0.26 -0.51 4.01 3.67 1aouF20 GLY 69 HA3 -0.08 0.20 0.74 -0.51 4.01 4.36 1aouF20 GLY 70 H -0.13 0.16 -0.06 -0.55 8.43 7.86 1aouF20 GLY 70 HA2 -0.09 -0.02 0.02 -0.51 4.01 3.40 1aouF20 GLY 70 HA3 -0.05 0.09 0.14 -0.51 4.01 3.69 1aouF20 TYR 71 H -0.03 0.56 -0.15 -0.55 8.29 8.12 1aouF20 TYR 71 HA 0.08 0.28 0.72 -0.75 4.56 4.89 1aouF20 TYR 71 HB2 0.08 0.14 0.15 -0.04 3.06 3.39 1aouF20 TYR 71 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.95 1aouF20 TYR 71 HD2 0.05 0.03 -0.25 -0.04 7.15 6.95 1aouF20 TYR 71 HE2 0.13 -0.05 -0.01 -0.04 6.85 6.87 1aouF20 TYR 72 H -0.09 0.39 0.18 -0.55 8.29 8.22 1aouF20 TYR 72 HA 0.17 0.20 0.98 -0.75 4.56 5.17 1aouF20 TYR 72 HB2 0.08 0.39 -0.04 -0.04 3.06 3.45 1aouF20 TYR 72 HB3 0.02 -0.17 -0.37 -0.04 2.98 2.43 1aouF20 TYR 72 HD2 0.06 0.08 -0.64 -0.04 7.15 6.61 1aouF20 TYR 72 HE2 0.05 -0.03 -0.24 -0.04 6.85 6.58 1aouF20 ILE 73 H 0.23 0.23 0.17 -0.55 8.25 8.34 1aouF20 ILE 73 HA -0.01 0.17 0.63 -0.75 4.18 4.22 1aouF20 ILE 73 HB 0.21 0.00 0.10 -0.04 1.89 2.16 1aouF20 ILE 73 HG12 0.25 0.02 -0.10 -0.04 1.49 1.62 1aouF20 ILE 73 HG13 0.06 -0.07 -0.20 -0.04 1.21 0.96 1aouF20 ILE 73 HG23 0.10 0.00 -0.15 -0.04 0.93 0.84 1aouF20 ILE 73 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.86 1aouF20 THR 74 H 0.32 0.13 -0.03 -0.55 8.28 8.15 1aouF20 THR 74 HA 0.21 0.21 0.82 -0.75 4.39 4.87 1aouF20 THR 74 HB 0.08 0.11 0.01 -0.04 4.32 4.48 1aouF20 THR 74 HG23 0.17 0.01 -0.10 -0.04 1.22 1.26 1aouF20 THR 75 H 0.14 0.22 0.06 -0.55 8.28 8.16 1aouF20 THR 75 HA -0.53 0.08 0.26 -0.75 4.39 3.46 1aouF20 THR 75 HB -0.20 0.02 0.08 -0.04 4.32 4.19 1aouF20 THR 75 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 1aouF20 ARG 76 H 0.04 -0.03 -0.85 -0.55 8.46 7.07 1aouF20 ARG 76 HA -0.05 0.12 0.53 -0.75 4.34 4.19 1aouF20 ARG 76 HB2 0.00 -0.06 0.01 -0.04 1.90 1.81 1aouF20 ARG 76 HB3 0.01 0.08 -0.05 -0.04 1.80 1.80 1aouF20 ARG 76 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 1aouF20 ARG 76 HG3 -0.03 0.02 0.16 -0.04 1.67 1.78 1aouF20 ARG 76 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1aouF20 ARG 76 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 1aouF20 ALA 77 H 0.04 0.43 -0.30 -0.55 8.40 8.02 1aouF20 ALA 77 HA -0.17 0.09 0.59 -0.75 4.34 4.09 1aouF20 ALA 77 HB3 0.12 0.01 -0.06 -0.04 1.41 1.44 1aouF20 GLN 78 H -0.45 0.21 0.08 -0.55 8.47 7.76 1aouF20 GLN 78 HA 0.11 0.44 0.53 -0.75 4.36 4.69 1aouF20 GLN 78 HB2 -0.06 -0.24 -0.27 -0.04 2.15 1.53 1aouF20 GLN 78 HB3 0.13 0.10 -0.40 -0.04 2.02 1.81 1aouF20 GLN 78 HG2 -0.23 -0.06 -0.13 -0.04 2.40 1.93 1aouF20 GLN 78 HG3 -0.22 0.02 -0.10 -0.04 2.39 2.05 1aouF20 GLN 78 HE21 -0.48 0.01 -0.26 -0.04 6.97 6.20 1aouF20 GLN 78 HE22 -0.50 -0.03 -0.10 -0.04 7.69 7.02 1aouF20 PHE 79 H 0.11 0.29 0.05 -0.55 8.34 8.24 1aouF20 PHE 79 HA -0.02 0.18 0.80 -0.75 4.62 4.82 1aouF20 PHE 79 HB2 0.05 0.06 0.10 -0.04 3.15 3.31 1aouF20 PHE 79 HB3 -0.01 -0.18 -0.14 -0.04 3.06 2.69 1aouF20 PHE 79 HD2 0.10 -0.04 -0.08 -0.04 7.28 7.22 1aouF20 PHE 79 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 1aouF20 PHE 79 HZ -1.34 0.01 -0.02 -0.04 7.32 5.93 1aouF20 GLU 80 H 0.03 0.28 0.08 -0.55 8.60 8.45 1aouF20 GLU 80 HA -0.16 0.03 0.00 -0.75 4.29 3.41 1aouF20 GLU 80 HB2 -0.04 0.02 -0.02 -0.04 2.09 2.01 1aouF20 GLU 80 HB3 -0.04 0.16 0.12 -0.04 1.99 2.19 1aouF20 GLU 80 HG2 0.05 0.07 0.10 -0.04 2.34 2.52 1aouF20 GLU 80 HG3 0.06 -0.25 -0.02 -0.04 2.34 2.09 1aouF20 THR 81 H 0.08 -0.04 -0.57 -0.55 8.28 7.20 1aouF20 THR 81 HA 0.16 0.30 0.97 -0.75 4.39 5.07 1aouF20 THR 81 HB 0.06 0.20 0.01 -0.04 4.32 4.56 1aouF20 THR 81 HG23 0.01 -0.06 -0.05 -0.04 1.22 1.08 1aouF20 LEU 82 H 0.17 0.23 0.21 -0.55 8.37 8.43 1aouF20 LEU 82 HA -0.10 0.20 0.65 -0.75 4.35 4.35 1aouF20 LEU 82 HB2 0.15 -0.01 0.10 -0.04 1.64 1.84 1aouF20 LEU 82 HB3 -0.02 0.07 0.10 -0.04 1.64 1.75 1aouF20 LEU 82 HG -0.06 -0.03 -0.00 -0.04 1.64 1.50 1aouF20 LEU 82 HD13 0.06 0.02 0.06 -0.04 0.93 1.03 1aouF20 LEU 82 HD23 -1.38 0.02 0.04 -0.04 0.89 -0.46 1aouF20 GLN 83 H -0.16 0.10 0.02 -0.55 8.47 7.88 1aouF20 GLN 83 HA -1.16 0.13 0.47 -0.75 4.36 3.05 1aouF20 GLN 83 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 1aouF20 GLN 83 HB3 -0.08 0.05 -0.04 -0.04 2.02 1.91 1aouF20 GLN 83 HG2 -0.19 0.00 0.06 -0.04 2.40 2.24 1aouF20 GLN 83 HG3 0.26 0.01 -0.03 -0.04 2.39 2.59 1aouF20 GLN 83 HE21 0.06 -0.05 -0.04 -0.04 6.97 6.90 1aouF20 GLN 83 HE22 0.03 0.06 -0.04 -0.04 7.69 7.70 1aouF20 GLN 84 H -0.15 -0.02 -0.45 -0.55 8.47 7.30 1aouF20 GLN 84 HA -0.18 0.19 0.46 -0.75 4.36 4.07 1aouF20 GLN 84 HB2 0.03 -0.13 -0.00 -0.04 2.15 2.01 1aouF20 GLN 84 HB3 0.03 0.07 -0.02 -0.04 2.02 2.06 1aouF20 GLN 84 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 1aouF20 GLN 84 HG3 -0.01 0.10 0.00 -0.04 2.39 2.44 1aouF20 GLN 84 HE21 -0.09 0.08 -0.13 -0.04 6.97 6.79 1aouF20 GLN 84 HE22 -0.07 0.05 -0.27 -0.04 7.69 7.36 1aouF20 LEU 85 H -0.19 0.21 -0.37 -0.55 8.37 7.47 1aouF20 LEU 85 HA -0.70 0.12 0.57 -0.75 4.35 3.58 1aouF20 LEU 85 HB2 0.24 0.07 0.08 -0.04 1.64 1.99 1aouF20 LEU 85 HB3 0.13 0.18 0.23 -0.04 1.64 2.13 1aouF20 LEU 85 HG -0.39 0.12 -0.08 -0.04 1.64 1.25 1aouF20 LEU 85 HD13 -0.78 -0.01 -0.12 -0.04 0.93 -0.02 1aouF20 LEU 85 HD23 -0.13 -0.01 0.07 -0.04 0.89 0.78 1aouF20 VAL 86 H -0.56 0.42 -0.20 -0.55 8.24 7.35 1aouF20 VAL 86 HA -0.27 0.07 0.50 -0.75 4.13 3.69 1aouF20 VAL 86 HB -0.56 -0.01 0.11 -0.04 2.12 1.62 1aouF20 VAL 86 HG13 -1.32 -0.05 0.06 -0.04 0.97 -0.38 1aouF20 VAL 86 HG23 -1.02 -0.02 -0.04 -0.04 0.95 -0.17 1aouF20 GLN 87 H -0.35 0.04 -0.88 -0.55 8.47 6.73 1aouF20 GLN 87 HA -0.15 0.09 0.47 -0.75 4.36 4.01 1aouF20 GLN 87 HB2 -0.20 0.16 0.17 -0.04 2.15 2.24 1aouF20 GLN 87 HB3 -0.24 0.21 0.17 -0.04 2.02 2.12 1aouF20 GLN 87 HG2 -0.09 -0.04 -0.02 -0.04 2.40 2.22 1aouF20 GLN 87 HG3 -0.10 0.00 -0.13 -0.04 2.39 2.12 1aouF20 GLN 87 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 1aouF20 GLN 87 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.59 1aouF20 HIS 88 H -0.33 0.33 -0.11 -0.55 8.41 7.75 1aouF20 HIS 88 HA -0.18 0.10 0.54 -0.75 4.63 4.33 1aouF20 HIS 88 HB2 -1.24 0.07 0.15 -0.04 3.26 2.20 1aouF20 HIS 88 HB3 -0.47 0.03 0.04 -0.04 3.20 2.76 1aouF20 HIS 88 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 1aouF20 HIS 88 HE1 0.07 0.00 -0.03 -0.04 7.75 7.75 1aouF20 TYR 89 H 0.21 0.52 -0.10 -0.55 8.29 8.36 1aouF20 TYR 89 HA -0.04 0.23 0.46 -0.75 4.56 4.46 1aouF20 TYR 89 HB2 -0.08 0.06 0.17 -0.04 3.06 3.16 1aouF20 TYR 89 HB3 -0.04 -0.12 0.12 -0.04 2.98 2.89 1aouF20 TYR 89 HD2 0.02 0.06 0.09 -0.04 7.15 7.28 1aouF20 TYR 89 HE2 0.39 -0.04 -0.05 -0.04 6.85 7.12 1aouF20 SER 90 H -0.04 0.09 -0.79 -0.55 8.46 7.18 1aouF20 SER 90 HA -0.02 0.04 0.37 -0.75 4.49 4.13 1aouF20 SER 90 HB2 -0.07 0.15 0.26 -0.04 3.95 4.25 1aouF20 SER 90 HB3 -0.04 -0.04 -0.04 -0.04 3.93 3.76 1aouF20 GLU 91 H -0.12 0.24 -0.30 -0.55 8.60 7.86 1aouF20 GLU 91 HA -0.07 0.12 0.65 -0.75 4.29 4.23 1aouF20 GLU 91 HB2 -0.19 0.03 0.03 -0.04 2.09 1.92 1aouF20 GLU 91 HB3 -0.10 -0.05 0.11 -0.04 1.99 1.91 1aouF20 GLU 91 HG2 -0.07 -0.02 -0.14 -0.04 2.34 2.08 1aouF20 GLU 91 HG3 -0.11 0.15 0.07 -0.04 2.34 2.41 1aouF20 ARG 92 H -0.14 0.20 -0.54 -0.55 8.46 7.42 1aouF20 ARG 92 HA -0.11 0.10 0.76 -0.75 4.34 4.33 1aouF20 ARG 92 HB2 -0.25 -0.04 -0.11 -0.04 1.90 1.46 1aouF20 ARG 92 HB3 -0.15 -0.09 0.05 -0.04 1.80 1.57 1aouF20 ARG 92 HG2 -0.22 0.16 -0.70 -0.04 1.67 0.87 1aouF20 ARG 92 HG3 -0.47 0.31 -0.09 -0.04 1.67 1.37 1aouF20 ARG 92 HD2 -0.67 -0.03 -0.05 -0.04 3.22 2.43 1aouF20 ARG 92 HD3 -0.15 -0.05 -0.05 -0.04 3.22 2.93 1aouF20 ALA 93 H -0.08 0.14 0.10 -0.55 8.40 8.01 1aouF20 ALA 93 HA -0.04 0.16 0.39 -0.75 4.34 4.10 1aouF20 ALA 93 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.34 1aouF20 ALA 94 H -0.12 0.10 -0.14 -0.55 8.40 7.70 1aouF20 ALA 94 HA -0.19 0.04 0.22 -0.75 4.34 3.66 1aouF20 ALA 94 HB3 -0.65 0.02 -0.09 -0.04 1.41 0.64 1aouF20 GLY 95 H -0.02 -0.02 -0.75 -0.55 8.43 7.09 1aouF20 GLY 95 HA2 -0.01 0.02 0.19 -0.51 4.01 3.71 1aouF20 GLY 95 HA3 -0.00 0.19 0.83 -0.51 4.01 4.51 1aouF20 LEU 96 H 0.05 -0.00 -0.20 -0.55 8.37 7.67 1aouF20 LEU 96 HA -0.09 0.22 0.72 -0.75 4.35 4.44 1aouF20 LEU 96 HB2 0.45 -0.22 0.15 -0.04 1.64 1.98 1aouF20 LEU 96 HB3 -0.10 0.02 -0.03 -0.04 1.64 1.49 1aouF20 LEU 96 HG 0.16 -0.10 -0.13 -0.04 1.64 1.52 1aouF20 LEU 96 HD13 0.44 -0.00 -0.07 -0.04 0.93 1.25 1aouF20 LEU 96 HD23 0.33 -0.07 -0.06 -0.04 0.89 1.05 1aouF20 SER 97 H 0.35 0.10 0.08 -0.55 8.46 8.45 1aouF20 SER 97 HA 0.12 0.15 0.56 -0.75 4.49 4.57 1aouF20 SER 97 HB2 0.34 -0.05 0.09 -0.04 3.95 4.28 1aouF20 SER 97 HB3 0.28 0.05 -0.09 -0.04 3.93 4.13 1aouF20 SER 98 H 0.39 0.09 0.02 -0.55 8.46 8.42 1aouF20 SER 98 HA -0.04 0.10 0.59 -0.75 4.49 4.38 1aouF20 SER 98 HB2 -0.48 0.11 -0.06 -0.04 3.95 3.48 1aouF20 SER 98 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 1aouF20 ARG 99 H -0.19 0.08 0.07 -0.55 8.46 7.86 1aouF20 ARG 99 HA -0.09 0.00 0.39 -0.75 4.34 3.89 1aouF20 ARG 99 HB2 -0.07 0.02 0.02 -0.04 1.90 1.83 1aouF20 ARG 99 HB3 -0.08 -0.02 -0.04 -0.04 1.80 1.62 1aouF20 ARG 99 HG2 -0.18 -0.23 0.08 -0.04 1.67 1.29 1aouF20 ARG 99 HG3 -0.11 0.15 -0.12 -0.04 1.67 1.55 1aouF20 ARG 99 HD2 -0.05 0.42 0.04 -0.04 3.22 3.59 1aouF20 ARG 99 HD3 -0.07 -0.16 -0.07 -0.04 3.22 2.89 1aouF20 LEU 100 H -0.03 0.04 0.02 -0.55 8.37 7.85 1aouF20 LEU 100 HA 0.07 -0.00 0.32 -0.75 4.35 3.98 1aouF20 LEU 100 HB2 0.19 -0.11 0.16 -0.04 1.64 1.84 1aouF20 LEU 100 HB3 0.05 -0.05 0.13 -0.04 1.64 1.73 1aouF20 LEU 100 HG -0.06 -0.06 0.08 -0.04 1.64 1.55 1aouF20 LEU 100 HD13 0.02 0.03 -0.14 -0.04 0.93 0.79 1aouF20 LEU 100 HD23 0.00 0.03 -0.31 -0.04 0.89 0.57 1aouF20 VAL 101 H 0.26 0.15 0.19 -0.55 8.24 8.28 1aouF20 VAL 101 HA 0.17 0.04 0.61 -0.75 4.13 4.21 1aouF20 VAL 101 HB 0.12 -0.08 0.00 -0.04 2.12 2.12 1aouF20 VAL 101 HG13 0.10 -0.07 0.14 -0.04 0.97 1.11 1aouF20 VAL 101 HG23 0.36 0.07 -0.25 -0.04 0.95 1.08 1aouF20 VAL 102 H 0.05 0.38 0.25 -0.55 8.24 8.37 1aouF20 VAL 102 HA -0.10 0.06 0.75 -0.75 4.13 4.09 1aouF20 VAL 102 HB -0.07 0.22 -0.09 -0.04 2.12 2.15 1aouF20 VAL 102 HG13 0.00 0.00 0.09 -0.04 0.97 1.02 1aouF20 VAL 102 HG23 -0.02 -0.03 0.09 -0.04 0.95 0.95 1aouF20 PRO 103 HA -0.01 0.18 0.52 -0.51 4.44 4.62 1aouF20 PRO 103 HB2 -0.02 0.06 0.00 -0.04 2.28 2.27 1aouF20 PRO 103 HB3 0.01 0.11 0.05 -0.04 2.02 2.15 1aouF20 PRO 103 HG2 -0.16 -0.17 0.10 -0.04 2.03 1.76 1aouF20 PRO 103 HG3 -0.03 0.10 0.06 -0.04 2.03 2.11 1aouF20 PRO 103 HD2 -0.36 0.10 -0.15 -0.04 3.68 3.22 1aouF20 PRO 103 HD3 -0.04 0.01 0.10 -0.04 3.65 3.68 1aouF20 SER 104 H -0.21 -0.06 0.05 -0.55 8.46 7.70 1aouF20 SER 104 HA 0.00 0.02 0.14 -0.75 4.49 3.91 1aouF20 SER 104 HB2 0.00 0.02 -0.50 -0.04 3.95 3.43 1aouF20 SER 104 HB3 0.03 -0.02 0.16 -0.04 3.93 4.06 1aouF20 HIS 105 H -0.49 -0.01 0.06 -0.55 8.41 7.43 1aouF20 HIS 105 HA 0.03 0.07 0.33 -0.75 4.63 4.31 1aouF20 HIS 105 HB2 0.04 0.08 0.10 -0.04 3.26 3.45 1aouF20 HIS 105 HB3 0.05 -0.00 0.11 -0.04 3.20 3.32 1aouF20 HIS 105 HD2 0.11 -0.05 0.02 -0.04 6.97 7.00 1aouF20 HIS 105 HE1 0.03 0.09 -0.06 -0.04 7.75 7.76 1aouF20 LYS 106 H -0.03 0.05 -0.05 -0.55 8.42 7.84 1aouF20 LYS 106 HA 0.07 0.14 0.11 -0.75 4.32 3.89 1aouF20 LYS 106 HB2 0.06 0.21 -0.43 -0.04 1.87 1.66 1aouF20 LYS 106 HB3 0.01 -0.06 -0.04 -0.04 1.79 1.65 1aouF20 LYS 106 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1aouF20 LYS 106 HG3 0.04 0.11 0.13 -0.04 1.46 1.70 1aouF20 LYS 106 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1aouF20 LYS 106 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1aouF20 LYS 106 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1aouF20 LYS 106 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97