============================================================================= 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. PHE 17 1.000 47.283 22.695 24.827 -99.200 -91.000 HIS 21 0.900 48.931 22.182 14.004 -99.200 -91.000 TYR 24 0.840 42.499 32.041 6.511 -99.200 -91.000 TYR 29 0.840 38.691 41.089 8.092 -99.200 -91.000 PHE 33 1.000 31.626 30.096 9.983 -99.200 -91.000 TRP 34 1.040 38.411 25.244 14.270 -99.200 -91.000 TRP6 34 1.020 39.194 23.197 13.372 -99.200 -91.000 TYR 35 0.840 29.818 24.439 11.013 -99.200 -91.000 TYR 38 0.840 30.055 15.805 19.157 -99.200 -91.000 PHE 45 1.000 28.696 28.288 14.842 -99.200 -91.000 PHE 47 1.000 35.864 27.716 18.002 -99.200 -91.000 PHE 61 1.000 36.873 21.236 21.547 -99.200 -91.000 TYR 65 0.840 40.045 35.947 10.727 -99.200 -91.000 PHE 72 1.000 39.237 29.730 13.379 -99.200 -91.000 HIS 73 0.900 47.299 26.654 13.427 -99.200 -91.000 TYR 87 0.840 36.666 18.126 17.169 -99.200 -91.000 TYR 88 0.840 34.231 17.721 8.589 -99.200 -91.000 PHE 100 1.000 31.742 22.505 6.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ac6A1 ASP 1 HA 0.03 0.27 0.39 -0.75 4.63 4.56 1ac6A1 ASP 1 HB2 0.00 -0.05 0.02 -0.04 2.71 2.64 1ac6A1 ASP 1 HB3 0.01 -0.01 0.00 -0.04 2.70 2.67 1ac6A1 SER 2 H 0.05 0.37 0.28 -0.55 8.46 8.61 1ac6A1 SER 2 HA 0.01 0.10 0.46 -0.75 4.49 4.31 1ac6A1 SER 2 HB2 0.02 0.01 0.02 -0.04 3.95 3.96 1ac6A1 SER 2 HB3 0.02 0.14 0.04 -0.04 3.93 4.09 1ac6A1 VAL 3 H 0.02 0.28 0.13 -0.55 8.24 8.12 1ac6A1 VAL 3 HA 0.06 0.27 0.90 -0.75 4.13 4.61 1ac6A1 VAL 3 HB -0.01 0.06 -0.28 -0.04 2.12 1.85 1ac6A1 VAL 3 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 1ac6A1 VAL 3 HG23 -0.08 0.00 -0.38 -0.04 0.95 0.46 1ac6A1 THR 4 H 0.08 0.63 0.24 -0.55 8.28 8.69 1ac6A1 THR 4 HA 0.07 0.08 0.76 -0.75 4.39 4.55 1ac6A1 THR 4 HB 0.07 -0.01 0.09 -0.04 4.32 4.43 1ac6A1 THR 4 HG23 0.06 0.00 -0.08 -0.04 1.22 1.16 1ac6A1 GLN 5 H 0.10 0.12 0.13 -0.55 8.47 8.28 1ac6A1 GLN 5 HA 0.20 0.22 0.84 -0.75 4.36 4.86 1ac6A1 GLN 5 HB2 0.28 0.10 0.19 -0.04 2.15 2.69 1ac6A1 GLN 5 HB3 0.18 -0.05 0.08 -0.04 2.02 2.19 1ac6A1 GLN 5 HG2 0.11 -0.17 0.05 -0.04 2.40 2.34 1ac6A1 GLN 5 HG3 0.13 0.17 -0.22 -0.04 2.39 2.42 1ac6A1 GLN 5 HE21 0.32 0.33 0.05 -0.04 6.97 7.63 1ac6A1 GLN 5 HE22 0.28 0.13 -0.05 -0.04 7.69 8.01 1ac6A1 THR 6 H 0.22 0.32 0.18 -0.55 8.28 8.45 1ac6A1 THR 6 HA 0.10 0.01 0.46 -0.75 4.39 4.21 1ac6A1 THR 6 HB 0.14 -0.03 0.19 -0.04 4.32 4.58 1ac6A1 THR 6 HG23 0.08 0.04 -0.15 -0.04 1.22 1.15 1ac6A1 GLU 7 H 0.06 0.06 0.25 -0.55 8.60 8.42 1ac6A1 GLU 7 HA 0.06 0.22 0.67 -0.75 4.29 4.48 1ac6A1 GLU 7 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 1ac6A1 GLU 7 HB3 0.05 0.02 0.13 -0.04 1.99 2.15 1ac6A1 GLU 7 HG2 0.04 -0.01 0.16 -0.04 2.34 2.49 1ac6A1 GLU 7 HG3 0.03 -0.01 0.01 -0.04 2.34 2.34 1ac6A1 GLY 8 H 0.03 0.19 0.20 -0.55 8.43 8.31 1ac6A1 GLY 8 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 1ac6A1 GLY 8 HA3 0.03 0.05 0.54 -0.51 4.01 4.11 1ac6A1 GLN 9 H 0.03 0.20 0.28 -0.55 8.47 8.44 1ac6A1 GLN 9 HA 0.03 0.28 1.04 -0.75 4.36 4.96 1ac6A1 GLN 9 HB2 0.02 -0.04 -0.08 -0.04 2.15 2.00 1ac6A1 GLN 9 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 1ac6A1 GLN 9 HG2 0.02 -0.06 -0.29 -0.04 2.40 2.04 1ac6A1 GLN 9 HG3 0.02 0.18 0.03 -0.04 2.39 2.58 1ac6A1 GLN 9 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.89 1ac6A1 GLN 9 HE22 0.02 -0.03 -0.10 -0.04 7.69 7.54 1ac6A1 VAL 10 H 0.03 0.64 0.24 -0.55 8.24 8.59 1ac6A1 VAL 10 HA 0.02 0.11 0.77 -0.75 4.13 4.27 1ac6A1 VAL 10 HB 0.00 -0.03 0.11 -0.04 2.12 2.16 1ac6A1 VAL 10 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.87 1ac6A1 VAL 10 HG23 0.03 0.01 -0.24 -0.04 0.95 0.70 1ac6A1 ALA 11 H 0.01 0.18 0.10 -0.55 8.40 8.15 1ac6A1 ALA 11 HA 0.02 0.35 1.18 -0.75 4.34 5.13 1ac6A1 ALA 11 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 1ac6A1 LEU 12 H 0.01 0.43 0.20 -0.55 8.37 8.46 1ac6A1 LEU 12 HA 0.01 0.19 0.96 -0.75 4.35 4.75 1ac6A1 LEU 12 HB2 -0.00 -0.03 -0.12 -0.04 1.64 1.44 1ac6A1 LEU 12 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 1ac6A1 LEU 12 HG 0.00 0.04 -0.14 -0.04 1.64 1.51 1ac6A1 LEU 12 HD13 0.01 -0.03 -0.32 -0.04 0.93 0.55 1ac6A1 LEU 12 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.59 1ac6A1 SER 13 H 0.00 0.16 0.20 -0.55 8.46 8.28 1ac6A1 SER 13 HA 0.01 0.11 0.92 -0.75 4.49 4.77 1ac6A1 SER 13 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 1ac6A1 SER 13 HB3 0.00 0.07 0.18 -0.04 3.93 4.14 1ac6A1 GLU 14 H 0.00 0.39 0.27 -0.55 8.60 8.72 1ac6A1 GLU 14 HA -0.01 0.18 0.47 -0.75 4.29 4.18 1ac6A1 GLU 14 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 1ac6A1 GLU 14 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 1ac6A1 GLU 14 HG2 0.01 -0.12 -0.06 -0.04 2.34 2.13 1ac6A1 GLU 14 HG3 0.00 0.18 0.12 -0.04 2.34 2.60 1ac6A1 GLU 15 H -0.02 0.53 0.21 -0.55 8.60 8.77 1ac6A1 GLU 15 HA -0.03 -0.03 0.30 -0.75 4.29 3.78 1ac6A1 GLU 15 HB2 -0.00 0.16 0.15 -0.04 2.09 2.35 1ac6A1 GLU 15 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 1ac6A1 GLU 15 HG2 -0.01 -0.12 -0.62 -0.04 2.34 1.55 1ac6A1 GLU 15 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 1ac6A1 ASP 16 H -0.01 0.34 -0.55 -0.55 8.40 7.63 1ac6A1 ASP 16 HA 0.03 0.07 0.47 -0.75 4.63 4.44 1ac6A1 ASP 16 HB2 -0.01 0.15 0.07 -0.04 2.71 2.88 1ac6A1 ASP 16 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1ac6A1 PHE 17 H 0.14 0.10 0.19 -0.55 8.34 8.21 1ac6A1 PHE 17 HA -0.09 0.29 0.69 -0.75 4.62 4.76 1ac6A1 PHE 17 HB2 -0.05 0.04 0.14 -0.04 3.15 3.23 1ac6A1 PHE 17 HB3 -0.05 -0.08 0.13 -0.04 3.06 3.02 1ac6A1 PHE 17 HD2 -0.07 0.00 -0.23 -0.04 7.28 6.94 1ac6A1 PHE 17 HE2 -0.07 -0.02 -0.06 -0.04 7.38 7.19 1ac6A1 PHE 17 HZ -0.06 -0.04 -0.08 -0.04 7.32 7.11 1ac6A1 LEU 18 H -0.49 0.76 0.29 -0.55 8.37 8.39 1ac6A1 LEU 18 HA -0.04 0.16 0.84 -0.75 4.35 4.56 1ac6A1 LEU 18 HB2 -0.17 -0.01 -0.14 -0.04 1.64 1.28 1ac6A1 LEU 18 HB3 -0.33 -0.02 0.05 -0.04 1.64 1.30 1ac6A1 LEU 18 HG -0.24 0.02 -0.41 -0.04 1.64 0.96 1ac6A1 LEU 18 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.59 1ac6A1 LEU 18 HD23 -0.23 -0.00 -0.20 -0.04 0.89 0.42 1ac6A1 THR 19 H -0.05 0.24 0.07 -0.55 8.28 7.99 1ac6A1 THR 19 HA -0.13 0.44 0.81 -0.75 4.39 4.76 1ac6A1 THR 19 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1ac6A1 THR 19 HG23 -0.32 -0.02 -0.17 -0.04 1.22 0.67 1ac6A1 ILE 20 H -0.27 0.64 0.25 -0.55 8.25 8.32 1ac6A1 ILE 20 HA -0.09 0.15 0.92 -0.75 4.18 4.41 1ac6A1 ILE 20 HB -0.42 -0.04 0.11 -0.04 1.89 1.51 1ac6A1 ILE 20 HG12 -0.05 0.05 0.01 -0.04 1.49 1.46 1ac6A1 ILE 20 HG13 -0.20 -0.05 -0.24 -0.04 1.21 0.69 1ac6A1 ILE 20 HG23 0.23 -0.00 -0.13 -0.04 0.93 0.99 1ac6A1 ILE 20 HD13 -0.25 0.01 -0.07 -0.04 0.88 0.53 1ac6A1 HIS 21 H 0.13 0.14 0.15 -0.55 8.41 8.28 1ac6A1 HIS 21 HA 0.24 0.14 0.90 -0.75 4.63 5.15 1ac6A1 HIS 21 HB2 0.03 -0.03 0.07 -0.04 3.26 3.29 1ac6A1 HIS 21 HB3 -0.03 0.05 0.03 -0.04 3.20 3.20 1ac6A1 HIS 21 HD2 -1.00 0.01 -0.04 -0.04 6.97 5.89 1ac6A1 HIS 21 HE1 -0.05 0.06 -0.06 -0.04 7.75 7.66 1ac6A1 CYS 22 H 0.81 0.20 0.11 -0.55 8.50 9.08 1ac6A1 CYS 22 HA 0.27 0.29 0.74 -0.75 4.58 5.13 1ac6A1 CYS 22 HB2 0.39 0.04 -0.14 -0.04 2.97 3.22 1ac6A1 CYS 22 HB3 0.46 0.03 -0.12 -0.04 2.97 3.30 1ac6A1 ASN 23 H 0.18 0.65 0.39 -0.55 8.53 9.21 1ac6A1 ASN 23 HA 0.16 0.27 1.07 -0.75 4.76 5.51 1ac6A1 ASN 23 HB2 0.11 -0.07 0.10 -0.04 2.88 2.98 1ac6A1 ASN 23 HB3 0.02 0.09 0.11 -0.04 2.79 2.97 1ac6A1 ASN 23 HD21 0.33 -0.03 -0.06 -0.04 7.03 7.23 1ac6A1 ASN 23 HD22 0.28 -0.14 -0.24 -0.04 7.74 7.59 1ac6A1 TYR 24 H -0.25 0.68 0.36 -0.55 8.29 8.53 1ac6A1 TYR 24 HA -0.01 0.22 0.90 -0.75 4.56 4.92 1ac6A1 TYR 24 HB2 -0.06 0.01 0.05 -0.04 3.06 3.02 1ac6A1 TYR 24 HB3 -0.06 -0.06 -0.29 -0.04 2.98 2.52 1ac6A1 TYR 24 HD2 -0.05 -0.07 -0.34 -0.04 7.15 6.66 1ac6A1 TYR 24 HE2 -0.06 0.03 -0.26 -0.04 6.85 6.51 1ac6A1 SER 25 H 0.14 0.44 0.20 -0.55 8.46 8.70 1ac6A1 SER 25 HA -0.06 0.14 0.70 -0.75 4.49 4.51 1ac6A1 SER 25 HB2 -0.03 0.08 -0.09 -0.04 3.95 3.87 1ac6A1 SER 25 HB3 0.02 -0.05 0.08 -0.04 3.93 3.93 1ac6A1 ALA 26 H 0.10 0.37 0.15 -0.55 8.40 8.48 1ac6A1 ALA 26 HA 0.06 0.12 0.69 -0.75 4.34 4.46 1ac6A1 ALA 26 HB3 0.12 0.02 -0.08 -0.04 1.41 1.42 1ac6A1 SER 27 H 0.05 0.12 0.18 -0.55 8.46 8.26 1ac6A1 SER 27 HA 0.04 0.19 0.82 -0.75 4.49 4.79 1ac6A1 SER 27 HB2 0.03 0.02 0.09 -0.04 3.95 4.04 1ac6A1 SER 27 HB3 0.03 -0.01 0.03 -0.04 3.93 3.93 1ac6A1 GLY 28 H 0.04 0.11 0.18 -0.55 8.43 8.22 1ac6A1 GLY 28 HA2 0.06 0.02 0.34 -0.51 4.01 3.93 1ac6A1 GLY 28 HA3 0.08 0.06 0.66 -0.51 4.01 4.30 1ac6A1 TYR 29 H 0.17 0.12 0.04 -0.55 8.29 8.07 1ac6A1 TYR 29 HA 0.09 0.19 0.76 -0.75 4.56 4.84 1ac6A1 TYR 29 HB2 0.02 -0.07 -0.06 -0.04 3.06 2.90 1ac6A1 TYR 29 HB3 0.01 -0.01 0.22 -0.04 2.98 3.16 1ac6A1 TYR 29 HD2 0.04 0.06 -0.02 -0.04 7.15 7.19 1ac6A1 TYR 29 HE2 -0.28 -0.04 0.00 -0.04 6.85 6.49 1ac6A1 PRO 30 HA 0.04 0.09 0.51 -0.51 4.44 4.58 1ac6A1 PRO 30 HB2 -0.11 0.13 -0.15 -0.04 2.28 2.12 1ac6A1 PRO 30 HB3 0.02 -0.09 -0.10 -0.04 2.02 1.81 1ac6A1 PRO 30 HG2 0.02 0.02 -0.15 -0.04 2.03 1.88 1ac6A1 PRO 30 HG3 0.09 -0.00 -0.17 -0.04 2.03 1.91 1ac6A1 PRO 30 HD2 0.27 0.18 -0.13 -0.04 3.68 3.97 1ac6A1 PRO 30 HD3 0.14 0.17 -0.43 -0.04 3.65 3.50 1ac6A1 ALA 31 H 0.00 0.49 0.37 -0.55 8.40 8.71 1ac6A1 ALA 31 HA -0.07 0.21 0.85 -0.75 4.34 4.57 1ac6A1 ALA 31 HB3 -0.10 -0.03 0.11 -0.04 1.41 1.35 1ac6A1 LEU 32 H -0.42 0.60 0.34 -0.55 8.37 8.35 1ac6A1 LEU 32 HA -0.50 0.24 1.00 -0.75 4.35 4.33 1ac6A1 LEU 32 HB2 -1.27 -0.05 0.09 -0.04 1.64 0.37 1ac6A1 LEU 32 HB3 -1.94 0.05 0.02 -0.04 1.64 -0.27 1ac6A1 LEU 32 HG -1.09 0.05 -0.43 -0.04 1.64 0.13 1ac6A1 LEU 32 HD13 -1.42 -0.02 -0.18 -0.04 0.93 -0.73 1ac6A1 LEU 32 HD23 -1.13 0.02 -0.15 -0.04 0.89 -0.41 1ac6A1 PHE 33 H -0.17 0.64 0.23 -0.55 8.34 8.48 1ac6A1 PHE 33 HA -0.01 0.28 1.03 -0.75 4.62 5.16 1ac6A1 PHE 33 HB2 -0.12 -0.08 -0.21 -0.04 3.15 2.70 1ac6A1 PHE 33 HB3 0.12 -0.01 -0.01 -0.04 3.06 3.12 1ac6A1 PHE 33 HD2 0.16 0.04 -0.33 -0.04 7.28 7.11 1ac6A1 PHE 33 HE2 0.10 -0.02 -0.20 -0.04 7.38 7.22 1ac6A1 PHE 33 HZ 0.04 0.02 -0.14 -0.04 7.32 7.19 1ac6A1 TRP 34 H -0.05 0.44 0.25 -0.55 7.97 8.06 1ac6A1 TRP 34 HA 0.03 0.25 0.72 -0.75 4.62 4.86 1ac6A1 TRP 34 HB2 -1.28 -0.07 -0.07 -0.04 3.23 1.77 1ac6A1 TRP 34 HB3 -0.48 0.01 -0.02 -0.04 3.23 2.69 1ac6A1 TRP 34 HD1 -0.38 -0.08 -0.31 -0.04 7.22 6.40 1ac6A1 TRP 34 HE1 -0.40 0.48 -0.05 -0.04 10.20 10.19 1ac6A1 TRP 34 HE3 0.08 0.06 -0.04 -0.04 7.59 7.65 1ac6A1 TRP 34 HZ2 0.08 0.04 -0.14 -0.04 7.44 7.39 1ac6A1 TRP 34 HZ3 0.12 -0.05 -0.54 -0.04 7.13 6.62 1ac6A1 TRP 34 HH2 0.08 -0.01 -0.19 -0.04 7.19 7.03 1ac6A1 TYR 35 H 0.37 0.56 0.29 -0.55 8.29 8.95 1ac6A1 TYR 35 HA -0.04 0.14 0.91 -0.75 4.56 4.82 1ac6A1 TYR 35 HB2 0.24 -0.02 -0.04 -0.04 3.06 3.20 1ac6A1 TYR 35 HB3 0.13 0.03 -0.13 -0.04 2.98 2.96 1ac6A1 TYR 35 HD2 0.04 -0.06 -0.59 -0.04 7.15 6.49 1ac6A1 TYR 35 HE2 -0.05 0.02 -0.17 -0.04 6.85 6.60 1ac6A1 VAL 36 H -0.04 0.74 0.33 -0.55 8.24 8.73 1ac6A1 VAL 36 HA -0.48 0.24 1.06 -0.75 4.13 4.20 1ac6A1 VAL 36 HB -0.52 -0.01 -0.03 -0.04 2.12 1.51 1ac6A1 VAL 36 HG13 -1.22 -0.00 -0.11 -0.04 0.97 -0.40 1ac6A1 VAL 36 HG23 -0.24 0.03 -0.16 -0.04 0.95 0.53 1ac6A1 GLN 37 H -0.48 0.51 0.15 -0.55 8.47 8.10 1ac6A1 GLN 37 HA -0.11 0.25 0.82 -0.75 4.36 4.57 1ac6A1 GLN 37 HB2 0.14 -0.08 -0.26 -0.04 2.15 1.91 1ac6A1 GLN 37 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1ac6A1 GLN 37 HG2 0.01 -0.03 -0.21 -0.04 2.40 2.13 1ac6A1 GLN 37 HG3 0.02 0.10 -0.43 -0.04 2.39 2.04 1ac6A1 GLN 37 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 1ac6A1 GLN 37 HE22 0.00 0.34 0.13 -0.04 7.69 8.13 1ac6A1 TYR 38 H -0.21 0.15 -0.06 -0.55 8.29 7.63 1ac6A1 TYR 38 HA -0.04 0.13 0.58 -0.75 4.56 4.48 1ac6A1 TYR 38 HB2 -0.01 -0.03 -0.06 -0.04 3.06 2.92 1ac6A1 TYR 38 HB3 -0.00 0.09 0.02 -0.04 2.98 3.05 1ac6A1 TYR 38 HD2 -0.01 0.10 -0.04 -0.04 7.15 7.17 1ac6A1 TYR 38 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 1ac6A1 PRO 39 HA 0.04 -0.03 0.33 -0.51 4.44 4.27 1ac6A1 PRO 39 HB2 0.05 0.01 0.08 -0.04 2.28 2.38 1ac6A1 PRO 39 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 1ac6A1 PRO 39 HG2 0.07 0.03 0.09 -0.04 2.03 2.17 1ac6A1 PRO 39 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 1ac6A1 PRO 39 HD2 0.14 0.08 0.15 -0.04 3.68 4.01 1ac6A1 PRO 39 HD3 0.18 0.25 0.31 -0.04 3.65 4.35 1ac6A1 GLY 40 H 0.03 0.11 0.19 -0.55 8.43 8.22 1ac6A1 GLY 40 HA2 0.02 -0.03 0.33 -0.51 4.01 3.82 1ac6A1 GLY 40 HA3 0.03 0.10 0.63 -0.51 4.01 4.26 1ac6A1 GLU 41 H 0.04 0.32 0.07 -0.55 8.60 8.48 1ac6A1 GLU 41 HA 0.03 0.15 0.87 -0.75 4.29 4.58 1ac6A1 GLU 41 HB2 0.09 0.07 -0.06 -0.04 2.09 2.15 1ac6A1 GLU 41 HB3 0.07 -0.10 0.12 -0.04 1.99 2.04 1ac6A1 GLU 41 HG2 0.06 0.06 -0.38 -0.04 2.34 2.04 1ac6A1 GLU 41 HG3 0.10 0.12 -0.59 -0.04 2.34 1.93 1ac6A1 GLY 42 H 0.03 0.09 0.13 -0.55 8.43 8.14 1ac6A1 GLY 42 HA2 -0.02 0.15 0.73 -0.51 4.01 4.37 1ac6A1 GLY 42 HA3 -0.00 0.02 0.32 -0.51 4.01 3.83 1ac6A1 PRO 43 HA 0.09 0.20 0.36 -0.51 4.44 4.58 1ac6A1 PRO 43 HB2 0.05 -0.03 -0.05 -0.04 2.28 2.21 1ac6A1 PRO 43 HB3 0.08 -0.01 -0.09 -0.04 2.02 1.95 1ac6A1 PRO 43 HG2 -0.55 0.03 -0.00 -0.04 2.03 1.46 1ac6A1 PRO 43 HG3 -0.21 0.07 -0.02 -0.04 2.03 1.82 1ac6A1 PRO 43 HD2 -0.11 0.07 0.16 -0.04 3.68 3.76 1ac6A1 PRO 43 HD3 -0.12 0.12 0.20 -0.04 3.65 3.81 1ac6A1 GLN 44 H 0.11 0.65 0.40 -0.55 8.47 9.09 1ac6A1 GLN 44 HA 0.15 0.13 0.95 -0.75 4.36 4.84 1ac6A1 GLN 44 HB2 0.09 -0.03 0.11 -0.04 2.15 2.28 1ac6A1 GLN 44 HB3 0.10 0.09 -0.05 -0.04 2.02 2.12 1ac6A1 GLN 44 HG2 0.02 0.06 0.12 -0.04 2.40 2.56 1ac6A1 GLN 44 HG3 0.05 0.05 -0.23 -0.04 2.39 2.21 1ac6A1 GLN 44 HE21 0.28 -0.01 -0.02 -0.04 6.97 7.17 1ac6A1 GLN 44 HE22 0.26 0.04 -0.02 -0.04 7.69 7.94 1ac6A1 PHE 45 H 0.02 0.14 0.12 -0.55 8.34 8.06 1ac6A1 PHE 45 HA -1.22 -0.00 0.52 -0.75 4.62 3.17 1ac6A1 PHE 45 HB2 -0.37 0.00 0.09 -0.04 3.15 2.83 1ac6A1 PHE 45 HB3 -0.15 0.02 0.10 -0.04 3.06 2.98 1ac6A1 PHE 45 HD2 -0.19 0.01 -0.19 -0.04 7.28 6.87 1ac6A1 PHE 45 HE2 0.37 0.01 -0.19 -0.04 7.38 7.53 1ac6A1 PHE 45 HZ 0.11 -0.05 -0.24 -0.04 7.32 7.11 1ac6A1 LEU 46 H -0.80 0.45 0.45 -0.55 8.37 7.92 1ac6A1 LEU 46 HA -0.12 0.14 0.76 -0.75 4.35 4.37 1ac6A1 LEU 46 HB2 -0.21 -0.07 -0.17 -0.04 1.64 1.15 1ac6A1 LEU 46 HB3 -0.42 0.07 0.01 -0.04 1.64 1.26 1ac6A1 LEU 46 HG 0.10 -0.02 -0.21 -0.04 1.64 1.47 1ac6A1 LEU 46 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 1ac6A1 LEU 46 HD23 -0.35 -0.01 -0.20 -0.04 0.89 0.29 1ac6A1 PHE 47 H -0.79 0.35 0.30 -0.55 8.34 7.65 1ac6A1 PHE 47 HA -0.23 0.11 0.37 -0.75 4.62 4.13 1ac6A1 PHE 47 HB2 0.05 -0.07 0.07 -0.04 3.15 3.16 1ac6A1 PHE 47 HB3 0.00 0.24 -0.19 -0.04 3.06 3.07 1ac6A1 PHE 47 HD2 0.13 0.07 -0.50 -0.04 7.28 6.93 1ac6A1 PHE 47 HE2 0.07 0.02 -0.33 -0.04 7.38 7.09 1ac6A1 PHE 47 HZ -0.23 0.06 -0.49 -0.04 7.32 6.62 1ac6A1 ARG 48 H 0.32 0.25 0.20 -0.55 8.46 8.68 1ac6A1 ARG 48 HA -0.10 0.35 0.97 -0.75 4.34 4.80 1ac6A1 ARG 48 HB2 0.24 -0.01 -0.16 -0.04 1.90 1.93 1ac6A1 ARG 48 HB3 0.21 -0.04 0.02 -0.04 1.80 1.95 1ac6A1 ARG 48 HG2 -0.22 -0.02 -0.32 -0.04 1.67 1.07 1ac6A1 ARG 48 HG3 -0.97 0.03 -0.09 -0.04 1.67 0.60 1ac6A1 ARG 48 HD2 0.08 -0.01 -0.10 -0.04 3.22 3.15 1ac6A1 ARG 48 HD3 -0.02 -0.04 -0.13 -0.04 3.22 2.99 1ac6A1 ALA 49 H -0.16 0.72 0.30 -0.55 8.40 8.72 1ac6A1 ALA 49 HA 0.11 0.07 0.71 -0.75 4.34 4.48 1ac6A1 ALA 49 HB3 0.31 0.02 0.05 -0.04 1.41 1.75 1ac6A1 SER 50 H -0.02 0.10 0.13 -0.55 8.46 8.12 1ac6A1 SER 50 HA -0.08 0.22 1.09 -0.75 4.49 4.97 1ac6A1 SER 50 HB2 -0.17 0.05 0.04 -0.04 3.95 3.84 1ac6A1 SER 50 HB3 -0.10 -0.00 0.01 -0.04 3.93 3.79 1ac6A1 ARG 51 H -0.13 -0.02 0.11 -0.55 8.46 7.86 1ac6A1 ARG 51 HA -0.52 0.29 0.96 -0.75 4.34 4.31 1ac6A1 ARG 51 HB2 -0.11 -0.06 0.06 -0.04 1.90 1.75 1ac6A1 ARG 51 HB3 -0.09 0.09 0.07 -0.04 1.80 1.83 1ac6A1 ARG 51 HG2 -0.15 0.04 0.00 -0.04 1.67 1.52 1ac6A1 ARG 51 HG3 -0.30 0.07 -0.36 -0.04 1.67 1.03 1ac6A1 ARG 51 HD2 -0.11 0.00 -0.06 -0.04 3.22 3.01 1ac6A1 ARG 51 HD3 -0.08 -0.04 -0.01 -0.04 3.22 3.05 1ac6A1 ASP 52 H -0.04 0.17 0.14 -0.55 8.40 8.12 1ac6A1 ASP 52 HA -0.33 0.04 0.48 -0.75 4.63 4.07 1ac6A1 ASP 52 HB2 -0.08 0.06 0.12 -0.04 2.71 2.78 1ac6A1 ASP 52 HB3 -0.02 0.02 0.16 -0.04 2.70 2.82 1ac6A1 LYS 53 H 0.18 0.71 0.37 -0.55 8.42 9.12 1ac6A1 LYS 53 HA 0.12 0.08 0.37 -0.75 4.32 4.14 1ac6A1 LYS 53 HB2 0.03 0.29 0.26 -0.04 1.87 2.41 1ac6A1 LYS 53 HB3 0.05 -0.04 0.19 -0.04 1.79 1.94 1ac6A1 LYS 53 HG2 0.07 -0.00 0.06 -0.04 1.46 1.55 1ac6A1 LYS 53 HG3 0.07 -0.13 -0.16 -0.04 1.46 1.20 1ac6A1 LYS 53 HD2 0.03 0.04 -0.02 -0.04 1.69 1.69 1ac6A1 LYS 53 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1ac6A1 LYS 53 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1ac6A1 LYS 53 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 1ac6A1 GLU 54 H 0.04 0.46 -0.31 -0.55 8.60 8.25 1ac6A1 GLU 54 HA 0.05 0.08 0.49 -0.75 4.29 4.14 1ac6A1 GLU 54 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 1ac6A1 GLU 54 HB3 0.06 0.05 0.21 -0.04 1.99 2.27 1ac6A1 GLU 54 HG2 0.09 0.06 -0.31 -0.04 2.34 2.13 1ac6A1 GLU 54 HG3 0.03 0.06 0.03 -0.04 2.34 2.43 1ac6A1 LYS 55 H 0.05 0.17 0.21 -0.55 8.42 8.29 1ac6A1 LYS 55 HA 0.10 0.27 1.08 -0.75 4.32 5.01 1ac6A1 LYS 55 HB2 0.03 -0.02 -0.01 -0.04 1.87 1.83 1ac6A1 LYS 55 HB3 0.00 -0.04 0.20 -0.04 1.79 1.90 1ac6A1 LYS 55 HG2 -0.11 0.21 -0.51 -0.04 1.46 1.02 1ac6A1 LYS 55 HG3 -0.06 -0.07 -0.21 -0.04 1.46 1.09 1ac6A1 LYS 55 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.58 1ac6A1 LYS 55 HD3 -0.08 -0.01 -0.12 -0.04 1.68 1.43 1ac6A1 LYS 55 HE2 -0.07 0.00 -0.12 -0.04 2.99 2.76 1ac6A1 LYS 55 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1ac6A1 GLY 56 H 0.15 0.37 0.23 -0.55 8.43 8.64 1ac6A1 GLY 56 HA2 -0.03 0.09 0.56 -0.51 4.01 4.12 1ac6A1 GLY 56 HA3 0.09 -0.00 0.17 -0.51 4.01 3.76 1ac6A1 SER 57 H -0.26 0.24 0.22 -0.55 8.46 8.11 1ac6A1 SER 57 HA -0.94 0.14 0.48 -0.75 4.49 3.41 1ac6A1 SER 57 HB2 -0.17 -0.02 0.08 -0.04 3.95 3.79 1ac6A1 SER 57 HB3 -0.28 0.06 0.08 -0.04 3.93 3.75 1ac6A1 SER 58 H 0.01 0.56 0.18 -0.55 8.46 8.66 1ac6A1 SER 58 HA 0.08 0.01 0.46 -0.75 4.49 4.29 1ac6A1 SER 58 HB2 0.24 0.11 -0.02 -0.04 3.95 4.24 1ac6A1 SER 58 HB3 0.31 -0.04 -0.03 -0.04 3.93 4.14 1ac6A1 ARG 59 H 0.10 0.18 0.16 -0.55 8.46 8.35 1ac6A1 ARG 59 HA 0.10 0.04 0.34 -0.75 4.34 4.07 1ac6A1 ARG 59 HB2 0.42 0.14 0.01 -0.04 1.90 2.43 1ac6A1 ARG 59 HB3 0.23 0.02 0.17 -0.04 1.80 2.18 1ac6A1 ARG 59 HG2 0.13 0.00 0.03 -0.04 1.67 1.79 1ac6A1 ARG 59 HG3 0.16 -0.05 -0.21 -0.04 1.67 1.53 1ac6A1 ARG 59 HD2 0.21 0.01 -0.05 -0.04 3.22 3.35 1ac6A1 ARG 59 HD3 0.14 -0.00 -0.02 -0.04 3.22 3.30 1ac6A1 GLY 60 H 0.03 0.05 -0.26 -0.55 8.43 7.71 1ac6A1 GLY 60 HA2 -0.10 -0.01 0.28 -0.51 4.01 3.66 1ac6A1 GLY 60 HA3 -0.16 0.14 0.64 -0.51 4.01 4.12 1ac6A1 PHE 61 H 0.21 0.40 -0.37 -0.55 8.34 8.02 1ac6A1 PHE 61 HA -0.14 0.33 0.84 -0.75 4.62 4.90 1ac6A1 PHE 61 HB2 0.19 0.22 0.10 -0.04 3.15 3.62 1ac6A1 PHE 61 HB3 0.19 -0.05 -0.04 -0.04 3.06 3.12 1ac6A1 PHE 61 HD2 -0.11 0.04 -0.09 -0.04 7.28 7.08 1ac6A1 PHE 61 HE2 -0.21 -0.02 -0.10 -0.04 7.38 7.02 1ac6A1 PHE 61 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 1ac6A1 GLU 62 H -0.08 0.41 0.33 -0.55 8.60 8.71 1ac6A1 GLU 62 HA -0.79 0.17 0.53 -0.75 4.29 3.45 1ac6A1 GLU 62 HB2 -0.23 0.12 0.07 -0.04 2.09 2.00 1ac6A1 GLU 62 HB3 -0.22 -0.01 -0.17 -0.04 1.99 1.56 1ac6A1 GLU 62 HG2 -0.17 -0.01 -0.02 -0.04 2.34 2.11 1ac6A1 GLU 62 HG3 -0.12 -0.03 -0.25 -0.04 2.34 1.90 1ac6A1 ALA 63 H -0.35 0.63 0.18 -0.55 8.40 8.32 1ac6A1 ALA 63 HA -0.13 0.25 0.58 -0.75 4.34 4.29 1ac6A1 ALA 63 HB3 -0.40 -0.02 -0.27 -0.04 1.41 0.68 1ac6A1 THR 64 H 0.00 0.23 0.08 -0.55 8.28 8.04 1ac6A1 THR 64 HA 0.17 0.23 0.94 -0.75 4.39 4.98 1ac6A1 THR 64 HB 0.09 -0.04 -0.00 -0.04 4.32 4.33 1ac6A1 THR 64 HG23 0.11 0.02 -0.24 -0.04 1.22 1.08 1ac6A1 TYR 65 H 0.40 0.69 0.14 -0.55 8.29 8.97 1ac6A1 TYR 65 HA 0.33 0.12 0.51 -0.75 4.56 4.77 1ac6A1 TYR 65 HB2 0.14 0.08 0.17 -0.04 3.06 3.41 1ac6A1 TYR 65 HB3 0.12 -0.23 0.39 -0.04 2.98 3.22 1ac6A1 TYR 65 HD2 0.02 -0.11 -0.40 -0.04 7.15 6.61 1ac6A1 TYR 65 HE2 0.02 0.11 -0.16 -0.04 6.85 6.78 1ac6A1 ASN 66 H 0.26 0.66 0.30 -0.55 8.53 9.20 1ac6A1 ASN 66 HA 0.21 0.07 0.90 -0.75 4.76 5.18 1ac6A1 ASN 66 HB2 0.12 0.11 -0.03 -0.04 2.88 3.04 1ac6A1 ASN 66 HB3 0.10 0.02 0.21 -0.04 2.79 3.08 1ac6A1 ASN 66 HD21 0.07 0.02 -0.00 -0.04 7.03 7.08 1ac6A1 ASN 66 HD22 0.08 0.08 -0.01 -0.04 7.74 7.85 1ac6A1 LYS 67 H 0.21 0.17 0.10 -0.55 8.42 8.36 1ac6A1 LYS 67 HA 0.23 0.21 0.63 -0.75 4.32 4.64 1ac6A1 LYS 67 HB2 0.28 -0.03 0.05 -0.04 1.87 2.12 1ac6A1 LYS 67 HB3 0.09 0.02 0.03 -0.04 1.79 1.89 1ac6A1 LYS 67 HG2 0.27 0.04 0.06 -0.04 1.46 1.80 1ac6A1 LYS 67 HG3 0.11 0.03 0.02 -0.04 1.46 1.57 1ac6A1 LYS 67 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 1ac6A1 LYS 67 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1ac6A1 LYS 67 HE2 0.03 0.02 0.07 -0.04 2.99 3.07 1ac6A1 LYS 67 HE3 0.03 0.06 0.04 -0.04 2.99 3.08 1ac6A1 GLU 68 H 0.08 0.04 0.01 -0.55 8.60 8.19 1ac6A1 GLU 68 HA 0.02 0.16 0.52 -0.75 4.29 4.24 1ac6A1 GLU 68 HB2 0.05 -0.07 0.13 -0.04 2.09 2.16 1ac6A1 GLU 68 HB3 0.03 0.07 0.02 -0.04 1.99 2.07 1ac6A1 GLU 68 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1ac6A1 GLU 68 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1ac6A1 ALA 69 H 0.05 -0.02 -0.24 -0.55 8.40 7.65 1ac6A1 ALA 69 HA 0.02 0.23 0.66 -0.75 4.34 4.49 1ac6A1 ALA 69 HB3 0.06 -0.00 0.04 -0.04 1.41 1.47 1ac6A1 THR 70 H -0.01 0.04 -0.61 -0.55 8.28 7.15 1ac6A1 THR 70 HA -0.19 0.05 0.39 -0.75 4.39 3.89 1ac6A1 THR 70 HB -1.07 -0.01 0.23 -0.04 4.32 3.42 1ac6A1 THR 70 HG23 -0.20 0.01 -0.00 -0.04 1.22 0.99 1ac6A1 SER 71 H 0.09 0.22 -0.03 -0.55 8.46 8.19 1ac6A1 SER 71 HA 0.18 0.21 1.18 -0.75 4.49 5.30 1ac6A1 SER 71 HB2 -0.19 0.05 0.26 -0.04 3.95 4.03 1ac6A1 SER 71 HB3 0.09 0.13 -0.04 -0.04 3.93 4.07 1ac6A1 PHE 72 H 0.17 0.62 0.19 -0.55 8.34 8.78 1ac6A1 PHE 72 HA 0.06 0.23 0.63 -0.75 4.62 4.79 1ac6A1 PHE 72 HB2 -0.08 0.00 -0.28 -0.04 3.15 2.74 1ac6A1 PHE 72 HB3 0.03 -0.02 0.04 -0.04 3.06 3.07 1ac6A1 PHE 72 HD2 -0.18 0.06 -0.13 -0.04 7.28 6.98 1ac6A1 PHE 72 HE2 0.08 0.02 -0.43 -0.04 7.38 7.01 1ac6A1 PHE 72 HZ 0.42 -0.05 -0.34 -0.04 7.32 7.31 1ac6A1 HIS 73 H -0.31 0.10 0.07 -0.55 8.41 7.73 1ac6A1 HIS 73 HA 0.18 0.12 0.60 -0.75 4.63 4.78 1ac6A1 HIS 73 HB2 0.01 -0.02 0.00 -0.04 3.26 3.21 1ac6A1 HIS 73 HB3 -0.13 0.09 -0.03 -0.04 3.20 3.09 1ac6A1 HIS 73 HD2 0.13 0.02 -0.01 -0.04 6.97 7.07 1ac6A1 HIS 73 HE1 0.22 0.09 -0.03 -0.04 7.75 7.98 1ac6A1 LEU 74 H -0.11 0.60 0.40 -0.55 8.37 8.70 1ac6A1 LEU 74 HA -0.33 0.27 0.69 -0.75 4.35 4.23 1ac6A1 LEU 74 HB2 -1.87 0.04 0.02 -0.04 1.64 -0.22 1ac6A1 LEU 74 HB3 -0.78 -0.13 0.14 -0.04 1.64 0.84 1ac6A1 LEU 74 HG -0.29 0.05 -0.27 -0.04 1.64 1.08 1ac6A1 LEU 74 HD13 -0.75 0.01 -0.12 -0.04 0.93 0.02 1ac6A1 LEU 74 HD23 -0.94 -0.02 -0.13 -0.04 0.89 -0.24 1ac6A1 GLN 75 H -0.19 0.46 0.39 -0.55 8.47 8.58 1ac6A1 GLN 75 HA -0.27 0.38 0.84 -0.75 4.36 4.57 1ac6A1 GLN 75 HB2 -0.12 -0.02 0.00 -0.04 2.15 1.97 1ac6A1 GLN 75 HB3 -0.27 -0.03 0.05 -0.04 2.02 1.72 1ac6A1 GLN 75 HG2 0.04 0.13 0.12 -0.04 2.40 2.66 1ac6A1 GLN 75 HG3 -0.03 -0.08 -0.62 -0.04 2.39 1.63 1ac6A1 GLN 75 HE21 0.16 -0.04 -0.07 -0.04 6.97 6.98 1ac6A1 GLN 75 HE22 0.29 0.03 -0.06 -0.04 7.69 7.90 1ac6A1 LYS 76 H -0.69 0.53 0.20 -0.55 8.42 7.91 1ac6A1 LYS 76 HA -0.51 0.26 0.57 -0.75 4.32 3.89 1ac6A1 LYS 76 HB2 -0.85 0.03 -0.19 -0.04 1.87 0.82 1ac6A1 LYS 76 HB3 -0.56 -0.10 -0.02 -0.04 1.79 1.07 1ac6A1 LYS 76 HG2 -0.49 -0.18 -0.09 -0.04 1.46 0.66 1ac6A1 LYS 76 HG3 -0.70 0.47 -0.04 -0.04 1.46 1.15 1ac6A1 LYS 76 HD2 -2.36 0.01 -0.17 -0.04 1.69 -0.87 1ac6A1 LYS 76 HD3 -0.68 -0.12 -0.15 -0.04 1.68 0.69 1ac6A1 LYS 76 HE2 -0.31 0.03 -0.03 -0.04 2.99 2.64 1ac6A1 LYS 76 HE3 -0.41 0.09 0.08 -0.04 2.99 2.71 1ac6A1 ALA 77 H -0.42 0.22 0.12 -0.55 8.40 7.77 1ac6A1 ALA 77 HA -0.76 0.05 0.56 -0.75 4.34 3.43 1ac6A1 ALA 77 HB3 -0.11 0.01 0.10 -0.04 1.41 1.36 1ac6A1 SER 78 H -0.27 0.04 -0.25 -0.55 8.46 7.43 1ac6A1 SER 78 HA -0.10 0.51 0.55 -0.75 4.49 4.69 1ac6A1 SER 78 HB2 -0.06 -0.07 -0.01 -0.04 3.95 3.76 1ac6A1 SER 78 HB3 -0.06 0.12 -0.16 -0.04 3.93 3.80 1ac6A1 VAL 79 H -0.12 0.80 0.01 -0.55 8.24 8.38 1ac6A1 VAL 79 HA -0.14 0.09 0.44 -0.75 4.13 3.76 1ac6A1 VAL 79 HB -0.14 0.04 -0.12 -0.04 2.12 1.86 1ac6A1 VAL 79 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.58 1ac6A1 VAL 79 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1ac6A1 GLN 80 H -0.00 0.24 0.13 -0.55 8.47 8.29 1ac6A1 GLN 80 HA -0.00 0.12 0.85 -0.75 4.36 4.58 1ac6A1 GLN 80 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 1ac6A1 GLN 80 HB3 -0.02 0.12 -0.16 -0.04 2.02 1.92 1ac6A1 GLN 80 HG2 0.01 0.11 -0.04 -0.04 2.40 2.44 1ac6A1 GLN 80 HG3 0.04 -0.05 -0.13 -0.04 2.39 2.21 1ac6A1 GLN 80 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1ac6A1 GLN 80 HE22 0.01 0.07 -0.04 -0.04 7.69 7.69 1ac6A1 GLU 81 H 0.02 0.17 0.06 -0.55 8.60 8.30 1ac6A1 GLU 81 HA 0.04 0.09 0.24 -0.75 4.29 3.90 1ac6A1 GLU 81 HB2 0.02 -0.00 0.07 -0.04 2.09 2.13 1ac6A1 GLU 81 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 1ac6A1 GLU 81 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1ac6A1 GLU 81 HG3 0.03 0.04 -0.17 -0.04 2.34 2.19 1ac6A1 SER 82 H 0.04 0.06 -0.19 -0.55 8.46 7.83 1ac6A1 SER 82 HA 0.05 0.12 0.42 -0.75 4.49 4.33 1ac6A1 SER 82 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 1ac6A1 SER 82 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1ac6A1 ASP 83 H 0.12 0.54 -0.54 -0.55 8.40 7.97 1ac6A1 ASP 83 HA 0.35 0.16 0.78 -0.75 4.63 5.17 1ac6A1 ASP 83 HB2 0.14 0.08 0.02 -0.04 2.71 2.92 1ac6A1 ASP 83 HB3 0.33 -0.04 0.03 -0.04 2.70 2.98 1ac6A1 SER 84 H 0.14 0.48 0.02 -0.55 8.46 8.55 1ac6A1 SER 84 HA 0.13 0.25 0.58 -0.75 4.49 4.69 1ac6A1 SER 84 HB2 0.09 -0.02 0.25 -0.04 3.95 4.23 1ac6A1 SER 84 HB3 0.08 -0.02 0.18 -0.04 3.93 4.13 1ac6A1 ALA 85 H 0.16 0.49 0.51 -0.55 8.40 9.01 1ac6A1 ALA 85 HA -0.00 0.05 0.47 -0.75 4.34 4.10 1ac6A1 ALA 85 HB3 -0.29 0.02 -0.24 -0.04 1.41 0.86 1ac6A1 VAL 86 H -0.25 0.43 0.18 -0.55 8.24 8.06 1ac6A1 VAL 86 HA -0.04 0.32 0.98 -0.75 4.13 4.64 1ac6A1 VAL 86 HB -0.16 0.07 0.16 -0.04 2.12 2.14 1ac6A1 VAL 86 HG13 -0.48 -0.02 -0.26 -0.04 0.97 0.17 1ac6A1 VAL 86 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.72 1ac6A1 TYR 87 H 0.15 0.52 0.33 -0.55 8.29 8.74 1ac6A1 TYR 87 HA 0.04 0.27 1.00 -0.75 4.56 5.13 1ac6A1 TYR 87 HB2 0.05 -0.03 0.13 -0.04 3.06 3.17 1ac6A1 TYR 87 HB3 0.23 0.01 0.00 -0.04 2.98 3.18 1ac6A1 TYR 87 HD2 -0.19 0.03 -0.09 -0.04 7.15 6.86 1ac6A1 TYR 87 HE2 -0.50 0.08 -0.09 -0.04 6.85 6.30 1ac6A1 TYR 88 H 0.38 0.56 0.28 -0.55 8.29 8.97 1ac6A1 TYR 88 HA 0.14 0.06 0.87 -0.75 4.56 4.87 1ac6A1 TYR 88 HB2 0.20 -0.05 -0.05 -0.04 3.06 3.12 1ac6A1 TYR 88 HB3 0.20 0.01 -0.11 -0.04 2.98 3.04 1ac6A1 TYR 88 HD2 0.06 0.04 -0.28 -0.04 7.15 6.93 1ac6A1 TYR 88 HE2 -0.06 0.09 -0.19 -0.04 6.85 6.65 1ac6A1 CYS 89 H -0.15 0.07 0.16 -0.55 8.50 8.03 1ac6A1 CYS 89 HA -1.49 0.25 0.79 -0.75 4.58 3.38 1ac6A1 CYS 89 HB2 -1.18 0.02 -0.00 -0.04 2.97 1.77 1ac6A1 CYS 89 HB3 -0.31 -0.12 0.06 -0.04 2.97 2.57 1ac6A1 ALA 90 H -0.44 0.46 0.17 -0.55 8.40 8.04 1ac6A1 ALA 90 HA -0.37 0.36 0.85 -0.75 4.34 4.42 1ac6A1 ALA 90 HB3 -0.78 -0.04 -0.22 -0.04 1.41 0.33 1ac6A1 LEU 91 H -0.32 0.45 0.27 -0.55 8.37 8.22 1ac6A1 LEU 91 HA -0.06 0.27 0.82 -0.75 4.35 4.62 1ac6A1 LEU 91 HB2 -0.30 0.08 -0.10 -0.04 1.64 1.28 1ac6A1 LEU 91 HB3 -0.17 -0.04 -0.17 -0.04 1.64 1.23 1ac6A1 LEU 91 HG -0.10 0.02 -0.24 -0.04 1.64 1.27 1ac6A1 LEU 91 HD13 -0.05 0.00 -0.22 -0.04 0.93 0.62 1ac6A1 LEU 91 HD23 -0.05 -0.02 -0.41 -0.04 0.89 0.36 1ac6A1 SER 92 H 0.08 0.50 0.18 -0.55 8.46 8.68 1ac6A1 SER 92 HA -0.05 0.29 0.93 -0.75 4.49 4.91 1ac6A1 SER 92 HB2 -0.04 0.00 -0.19 -0.04 3.95 3.69 1ac6A1 SER 92 HB3 0.33 -0.05 0.06 -0.04 3.93 4.23 1ac6A1 GLY 93 H -0.01 0.40 0.08 -0.55 8.43 8.35 1ac6A1 GLY 93 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1ac6A1 GLY 93 HA3 0.02 0.06 0.39 -0.51 4.01 3.98 1ac6A1 GLY 96 H 0.02 0.22 0.10 -0.55 8.43 8.23 1ac6A1 GLY 96 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 1ac6A1 GLY 96 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 1ac6A1 ASN 97 H -0.00 0.19 0.36 -0.55 8.53 8.53 1ac6A1 ASN 97 HA 0.00 0.16 0.75 -0.75 4.76 4.92 1ac6A1 ASN 97 HB2 -0.00 0.01 0.18 -0.04 2.88 3.03 1ac6A1 ASN 97 HB3 0.00 0.06 -0.13 -0.04 2.79 2.68 1ac6A1 ASN 97 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1ac6A1 ASN 97 HD22 -0.01 0.01 0.16 -0.04 7.74 7.86 1ac6A1 ASN 98 H -0.00 0.27 -0.01 -0.55 8.53 8.24 1ac6A1 ASN 98 HA -0.01 -0.01 0.28 -0.75 4.76 4.27 1ac6A1 ASN 98 HB2 -0.00 -0.06 -0.28 -0.04 2.88 2.50 1ac6A1 ASN 98 HB3 -0.01 0.24 0.08 -0.04 2.79 3.06 1ac6A1 ASN 98 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 1ac6A1 ASN 98 HD22 -0.00 -0.02 0.05 -0.04 7.74 7.73 1ac6A1 LYS 99 H -0.03 0.07 -0.20 -0.55 8.42 7.71 1ac6A1 LYS 99 HA -0.04 0.18 0.92 -0.75 4.32 4.62 1ac6A1 LYS 99 HB2 -0.03 0.06 -0.02 -0.04 1.87 1.84 1ac6A1 LYS 99 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.75 1ac6A1 LYS 99 HG2 -0.02 -0.03 -0.08 -0.04 1.46 1.29 1ac6A1 LYS 99 HG3 -0.03 -0.01 -0.09 -0.04 1.46 1.29 1ac6A1 LYS 99 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 1ac6A1 LYS 99 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1ac6A1 LYS 99 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1ac6A1 LYS 99 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1ac6A1 LEU 100 H -0.08 0.13 0.12 -0.55 8.37 8.00 1ac6A1 LEU 100 HA -0.24 0.21 0.70 -0.75 4.35 4.26 1ac6A1 LEU 100 HB2 -0.21 -0.02 0.05 -0.04 1.64 1.43 1ac6A1 LEU 100 HB3 -0.18 0.00 -0.04 -0.04 1.64 1.38 1ac6A1 LEU 100 HG -1.08 0.01 -0.21 -0.04 1.64 0.31 1ac6A1 LEU 100 HD13 -0.75 0.03 -0.27 -0.04 0.93 -0.10 1ac6A1 LEU 100 HD23 -0.56 -0.01 -0.14 -0.04 0.89 0.15 1ac6A1 THR 101 H -0.25 0.58 0.32 -0.55 8.28 8.37 1ac6A1 THR 101 HA -0.05 0.14 0.85 -0.75 4.39 4.58 1ac6A1 THR 101 HB -0.11 -0.06 0.09 -0.04 4.32 4.19 1ac6A1 THR 101 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.96 1ac6A1 PHE 102 H 0.12 0.19 0.15 -0.55 8.34 8.26 1ac6A1 PHE 102 HA -0.17 0.21 1.01 -0.75 4.62 4.92 1ac6A1 PHE 102 HB2 -0.21 0.00 0.05 -0.04 3.15 2.95 1ac6A1 PHE 102 HB3 -0.22 0.12 0.04 -0.04 3.06 2.96 1ac6A1 PHE 102 HD2 -0.33 0.03 -0.18 -0.04 7.28 6.76 1ac6A1 PHE 102 HE2 -0.55 -0.02 -0.16 -0.04 7.38 6.60 1ac6A1 PHE 102 HZ -0.81 -0.01 -0.15 -0.04 7.32 6.31 1ac6A1 GLY 103 H 0.13 0.22 0.20 -0.55 8.43 8.43 1ac6A1 GLY 103 HA2 0.07 0.25 0.72 -0.51 4.01 4.55 1ac6A1 GLY 103 HA3 0.08 -0.11 0.33 -0.51 4.01 3.80 1ac6A1 ALA 104 H 0.11 0.08 0.14 -0.55 8.40 8.18 1ac6A1 ALA 104 HA 0.15 0.17 0.48 -0.75 4.34 4.39 1ac6A1 ALA 104 HB3 0.07 0.01 0.12 -0.04 1.41 1.57 1ac6A1 GLY 105 H 0.11 -0.13 -0.16 -0.55 8.43 7.70 1ac6A1 GLY 105 HA2 -0.20 0.26 0.45 -0.51 4.01 4.01 1ac6A1 GLY 105 HA3 -0.47 0.14 0.56 -0.51 4.01 3.72 1ac6A1 THR 106 H -0.00 0.47 0.31 -0.55 8.28 8.51 1ac6A1 THR 106 HA 0.03 0.30 0.89 -0.75 4.39 4.86 1ac6A1 THR 106 HB 0.11 -0.13 0.10 -0.04 4.32 4.37 1ac6A1 THR 106 HG23 0.05 0.00 -0.30 -0.04 1.22 0.93 1ac6A1 LYS 107 H 0.02 0.70 0.33 -0.55 8.42 8.92 1ac6A1 LYS 107 HA 0.02 0.11 0.70 -0.75 4.32 4.40 1ac6A1 LYS 107 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 1ac6A1 LYS 107 HB3 0.02 -0.10 0.13 -0.04 1.79 1.81 1ac6A1 LYS 107 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1ac6A1 LYS 107 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1ac6A1 LYS 107 HD2 0.03 -0.08 -0.22 -0.04 1.69 1.38 1ac6A1 LYS 107 HD3 0.03 0.14 -0.23 -0.04 1.68 1.58 1ac6A1 LYS 107 HE2 0.03 0.02 -0.11 -0.04 2.99 2.88 1ac6A1 LYS 107 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 1ac6A1 LEU 108 H 0.12 0.80 0.47 -0.55 8.37 9.22 1ac6A1 LEU 108 HA 0.04 0.24 0.96 -0.75 4.35 4.84 1ac6A1 LEU 108 HB2 0.05 -0.04 0.05 -0.04 1.64 1.65 1ac6A1 LEU 108 HB3 0.22 0.06 0.25 -0.04 1.64 2.13 1ac6A1 LEU 108 HG -0.14 -0.06 -0.10 -0.04 1.64 1.30 1ac6A1 LEU 108 HD13 0.07 -0.00 -0.29 -0.04 0.93 0.67 1ac6A1 LEU 108 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 1ac6A1 THR 109 H 0.03 0.55 0.29 -0.55 8.28 8.60 1ac6A1 THR 109 HA 0.05 0.12 1.02 -0.75 4.39 4.83 1ac6A1 THR 109 HB 0.03 0.01 -0.10 -0.04 4.32 4.22 1ac6A1 THR 109 HG23 0.02 0.00 0.05 -0.04 1.22 1.26 1ac6A1 ILE 110 H 0.05 0.19 0.12 -0.55 8.25 8.06 1ac6A1 ILE 110 HA 0.02 0.36 0.74 -0.75 4.18 4.55 1ac6A1 ILE 110 HB 0.04 -0.02 -0.15 -0.04 1.89 1.73 1ac6A1 ILE 110 HG12 0.07 0.04 -0.36 -0.04 1.49 1.19 1ac6A1 ILE 110 HG13 0.05 0.05 -0.40 -0.04 1.21 0.87 1ac6A1 ILE 110 HG23 0.01 -0.04 -0.63 -0.04 0.93 0.23 1ac6A1 ILE 110 HD13 0.01 0.01 -0.40 -0.04 0.88 0.46 1ac6A1 LYS 111 H 0.01 0.40 0.32 -0.55 8.42 8.60 1ac6A1 LYS 111 HA 0.02 0.23 0.98 -0.75 4.32 4.80 1ac6A1 LYS 111 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 1ac6A1 LYS 111 HB3 0.01 0.04 -0.20 -0.04 1.79 1.61 1ac6A1 LYS 111 HG2 0.01 0.06 -0.02 -0.04 1.46 1.47 1ac6A1 LYS 111 HG3 0.01 -0.06 -0.17 -0.04 1.46 1.19 1ac6A1 LYS 111 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.60 1ac6A1 LYS 111 HD3 0.01 0.03 -0.07 -0.04 1.68 1.60 1ac6A1 LYS 111 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1ac6A1 LYS 111 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1ac6A1 PRO 112 HA 0.01 0.11 0.59 -0.51 4.44 4.63 1ac6A1 PRO 112 HB2 0.01 0.06 0.10 -0.04 2.28 2.41 1ac6A1 PRO 112 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 1ac6A1 PRO 112 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1ac6A1 PRO 112 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1ac6A1 PRO 112 HD2 0.01 0.15 0.24 -0.04 3.68 4.04 1ac6A1 PRO 112 HD3 0.01 0.14 0.09 -0.04 3.65 3.86