============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 6 0.840 41.779 7.416 78.868 -99.200 -91.000 TYR 22 0.840 40.650 23.009 67.634 -99.200 -91.000 TYR 33 0.840 51.079 12.003 66.363 -99.200 -91.000 HIS 47 0.900 32.229 18.711 95.551 -99.200 -91.000 PHE 50 1.000 35.138 22.185 83.937 -99.200 -91.000 HIS 52 0.900 37.236 26.261 80.456 -99.200 -91.000 PHE 60 1.000 46.113 10.875 71.325 -99.200 -91.000 TYR 67 0.840 54.847 15.956 75.035 -99.200 -91.000 TRP 69 1.040 46.712 14.992 68.269 -99.200 -91.000 TRP6 69 1.020 45.573 16.172 69.963 -99.200 -91.000 TYR 70 0.840 48.633 20.596 72.959 -99.200 -91.000 HIS 71 0.900 53.930 19.556 72.905 -99.200 -91.000 TYR 75 0.840 46.231 20.203 68.451 -99.200 -91.000 PHE 89 1.000 43.424 21.096 74.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lo3P1 SER -1 HA 0.01 -0.11 0.24 -0.75 4.49 3.87 3lo3P1 SER -1 HB2 0.02 0.11 -0.05 -0.04 3.95 3.98 3lo3P1 SER -1 HB3 0.01 -0.04 0.07 -0.04 3.93 3.94 3lo3P1 ASN 0 H 0.01 0.03 0.12 -0.55 8.53 8.14 3lo3P1 ASN 0 HA 0.01 0.16 0.74 -0.75 4.76 4.93 3lo3P1 ASN 0 HB2 0.01 -0.03 0.17 -0.04 2.88 2.99 3lo3P1 ASN 0 HB3 0.01 -0.00 0.09 -0.04 2.79 2.85 3lo3P1 ASN 0 HD21 -0.01 -0.08 0.03 -0.04 7.03 6.93 3lo3P1 ASN 0 HD22 0.01 0.29 0.11 -0.04 7.74 8.10 3lo3P1 ALA 1 H 0.02 0.14 0.12 -0.55 8.40 8.14 3lo3P1 ALA 1 HA 0.04 0.18 0.74 -0.75 4.34 4.54 3lo3P1 ALA 1 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 3lo3P1 THR 2 H 0.04 0.23 -0.06 -0.55 8.28 7.94 3lo3P1 THR 2 HA -0.04 0.12 0.25 -0.75 4.39 3.97 3lo3P1 THR 2 HB -0.14 -0.02 -0.09 -0.04 4.32 4.02 3lo3P1 THR 2 HG23 -0.17 0.03 -0.06 -0.04 1.22 0.98 3lo3P1 ALA 3 H -0.07 0.63 0.21 -0.55 8.40 8.62 3lo3P1 ALA 3 HA 0.14 0.20 0.98 -0.75 4.34 4.90 3lo3P1 ALA 3 HB3 0.06 0.01 -0.16 -0.04 1.41 1.29 3lo3P1 TYR 4 H 0.24 0.64 0.39 -0.55 8.29 9.01 3lo3P1 TYR 4 HA 0.10 0.29 1.07 -0.75 4.56 5.26 3lo3P1 TYR 4 HB2 0.03 -0.06 0.06 -0.04 3.06 3.05 3lo3P1 TYR 4 HB3 0.02 0.04 0.05 -0.04 2.98 3.04 3lo3P1 TYR 4 HD2 0.01 0.03 -0.11 -0.04 7.15 7.04 3lo3P1 TYR 4 HE2 -0.00 0.03 -0.13 -0.04 6.85 6.71 3lo3P1 ILE 5 H 0.16 0.40 0.31 -0.55 8.25 8.58 3lo3P1 ILE 5 HA 0.11 0.29 1.08 -0.75 4.18 4.91 3lo3P1 ILE 5 HB 0.17 -0.11 0.09 -0.04 1.89 1.99 3lo3P1 ILE 5 HG12 0.13 0.05 -0.09 -0.04 1.49 1.53 3lo3P1 ILE 5 HG13 0.16 -0.09 -0.34 -0.04 1.21 0.90 3lo3P1 ILE 5 HG23 0.21 0.01 -0.21 -0.04 0.93 0.89 3lo3P1 ILE 5 HD13 0.32 0.04 -0.08 -0.04 0.88 1.11 3lo3P1 ILE 6 H 0.03 0.73 0.36 -0.55 8.25 8.82 3lo3P1 ILE 6 HA -0.03 0.28 1.20 -0.75 4.18 4.87 3lo3P1 ILE 6 HB 0.00 -0.07 0.16 -0.04 1.89 1.94 3lo3P1 ILE 6 HG12 -0.01 0.05 -0.07 -0.04 1.49 1.41 3lo3P1 ILE 6 HG13 0.04 -0.08 -0.34 -0.04 1.21 0.78 3lo3P1 ILE 6 HG23 -0.02 0.00 -0.11 -0.04 0.93 0.76 3lo3P1 ILE 6 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 3lo3P1 VAL 7 H -0.13 0.65 0.43 -0.55 8.24 8.64 3lo3P1 VAL 7 HA -0.34 0.49 1.29 -0.75 4.13 4.81 3lo3P1 VAL 7 HB -0.95 0.05 0.05 -0.04 2.12 1.23 3lo3P1 VAL 7 HG13 -0.56 0.02 -0.16 -0.04 0.97 0.23 3lo3P1 VAL 7 HG23 -0.11 -0.04 -0.12 -0.04 0.95 0.63 3lo3P1 GLY 8 H -0.11 0.37 0.31 -0.55 8.43 8.45 3lo3P1 GLY 8 HA2 0.10 0.32 1.07 -0.51 4.01 4.99 3lo3P1 GLY 8 HA3 0.15 -0.04 0.40 -0.51 4.01 4.01 3lo3P1 LEU 9 H -0.02 0.56 0.25 -0.55 8.37 8.62 3lo3P1 LEU 9 HA -0.31 0.42 1.20 -0.75 4.35 4.90 3lo3P1 LEU 9 HB2 0.02 0.09 -0.12 -0.04 1.64 1.59 3lo3P1 LEU 9 HB3 -0.01 -0.07 -0.25 -0.04 1.64 1.26 3lo3P1 LEU 9 HG 0.06 0.01 -0.21 -0.04 1.64 1.47 3lo3P1 LEU 9 HD13 0.02 0.01 -0.28 -0.04 0.93 0.64 3lo3P1 LEU 9 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 3lo3P1 THR 10 H 0.04 0.69 0.18 -0.55 8.28 8.65 3lo3P1 THR 10 HA 0.10 0.01 0.87 -0.75 4.39 4.62 3lo3P1 THR 10 HB 0.17 0.10 0.18 -0.04 4.32 4.73 3lo3P1 THR 10 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 3lo3P1 PRO 11 HA 0.04 0.08 0.36 -0.51 4.44 4.41 3lo3P1 PRO 11 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 3lo3P1 PRO 11 HB3 0.04 -0.03 -0.01 -0.04 2.02 1.98 3lo3P1 PRO 11 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 3lo3P1 PRO 11 HG3 0.05 -0.01 -0.02 -0.04 2.03 2.02 3lo3P1 PRO 11 HD2 0.05 0.11 0.18 -0.04 3.68 3.97 3lo3P1 PRO 11 HD3 0.06 0.09 0.07 -0.04 3.65 3.83 3lo3P1 LYS 12 H 0.02 0.87 0.37 -0.55 8.42 9.13 3lo3P1 LYS 12 HA 0.02 0.13 0.88 -0.75 4.32 4.59 3lo3P1 LYS 12 HB2 0.01 0.15 0.29 -0.04 1.87 2.28 3lo3P1 LYS 12 HB3 0.01 -0.12 0.14 -0.04 1.79 1.78 3lo3P1 LYS 12 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 3lo3P1 LYS 12 HG3 0.02 0.21 -0.49 -0.04 1.46 1.15 3lo3P1 LYS 12 HD2 0.00 -0.13 0.03 -0.04 1.69 1.56 3lo3P1 LYS 12 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 3lo3P1 LYS 12 HE2 -0.01 0.11 -0.14 -0.04 2.99 2.92 3lo3P1 LYS 12 HE3 -0.01 0.08 0.14 -0.04 2.99 3.16 3lo3P1 ASP 13 H 0.01 0.40 0.30 -0.55 8.40 8.56 3lo3P1 ASP 13 HA 0.01 0.13 0.77 -0.75 4.63 4.78 3lo3P1 ASP 13 HB2 0.01 0.12 0.08 -0.04 2.71 2.87 3lo3P1 ASP 13 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 3lo3P1 ALA 14 H 0.02 0.26 0.20 -0.55 8.40 8.33 3lo3P1 ALA 14 HA 0.03 0.11 0.27 -0.75 4.34 3.99 3lo3P1 ALA 14 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 3lo3P1 GLU 15 H 0.02 0.11 -0.06 -0.55 8.60 8.13 3lo3P1 GLU 15 HA 0.02 0.10 0.38 -0.75 4.29 4.04 3lo3P1 GLU 15 HB2 0.01 -0.00 0.12 -0.04 2.09 2.17 3lo3P1 GLU 15 HB3 0.02 0.04 -0.03 -0.04 1.99 1.97 3lo3P1 GLU 15 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 3lo3P1 GLU 15 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 3lo3P1 LYS 16 H 0.02 0.05 -0.23 -0.55 8.42 7.71 3lo3P1 LYS 16 HA 0.03 0.03 0.44 -0.75 4.32 4.07 3lo3P1 LYS 16 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 3lo3P1 LYS 16 HB3 0.01 0.09 -0.07 -0.04 1.79 1.79 3lo3P1 LYS 16 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 3lo3P1 LYS 16 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 3lo3P1 LYS 16 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 3lo3P1 LYS 16 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3lo3P1 LYS 16 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 3lo3P1 LYS 16 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 3lo3P1 LEU 17 H 0.04 0.87 -0.04 -0.55 8.37 8.70 3lo3P1 LEU 17 HA 0.09 -0.04 0.33 -0.75 4.35 3.99 3lo3P1 LEU 17 HB2 0.05 0.20 0.05 -0.04 1.64 1.90 3lo3P1 LEU 17 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 3lo3P1 LEU 17 HG 0.06 0.07 -0.04 -0.04 1.64 1.69 3lo3P1 LEU 17 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 3lo3P1 LEU 17 HD23 0.11 -0.06 0.03 -0.04 0.89 0.93 3lo3P1 GLN 18 H 0.06 0.57 -0.24 -0.55 8.47 8.32 3lo3P1 GLN 18 HA 0.07 0.01 0.53 -0.75 4.36 4.21 3lo3P1 GLN 18 HB2 0.04 -0.06 0.08 -0.04 2.15 2.17 3lo3P1 GLN 18 HB3 0.04 0.14 0.14 -0.04 2.02 2.29 3lo3P1 GLN 18 HG2 0.03 0.03 0.09 -0.04 2.40 2.50 3lo3P1 GLN 18 HG3 0.04 0.05 -0.51 -0.04 2.39 1.92 3lo3P1 GLN 18 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 3lo3P1 GLN 18 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 3lo3P1 GLN 19 H 0.06 0.50 -0.13 -0.55 8.47 8.36 3lo3P1 GLN 19 HA 0.04 -0.00 0.46 -0.75 4.36 4.10 3lo3P1 GLN 19 HB2 0.06 0.15 0.21 -0.04 2.15 2.53 3lo3P1 GLN 19 HB3 0.04 -0.06 0.03 -0.04 2.02 1.99 3lo3P1 GLN 19 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 3lo3P1 GLN 19 HG3 0.03 0.30 0.10 -0.04 2.39 2.78 3lo3P1 GLN 19 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 3lo3P1 GLN 19 HE22 0.02 -0.02 -0.20 -0.04 7.69 7.45 3lo3P1 TYR 20 H 0.18 0.49 -0.13 -0.55 8.29 8.29 3lo3P1 TYR 20 HA 0.02 -0.00 0.35 -0.75 4.56 4.18 3lo3P1 TYR 20 HB2 0.01 -0.02 -0.04 -0.04 3.06 2.98 3lo3P1 TYR 20 HB3 0.05 0.14 0.11 -0.04 2.98 3.24 3lo3P1 TYR 20 HD2 0.04 0.04 -0.07 -0.04 7.15 7.11 3lo3P1 TYR 20 HE2 0.11 -0.00 -0.14 -0.04 6.85 6.77 3lo3P1 GLY 21 H 0.17 0.59 -0.09 -0.55 8.43 8.55 3lo3P1 GLY 21 HA2 -0.05 -0.05 0.30 -0.51 4.01 3.70 3lo3P1 GLY 21 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 3lo3P1 ALA 22 H 0.01 0.45 -0.41 -0.55 8.40 7.90 3lo3P1 ALA 22 HA -0.01 -0.02 0.24 -0.75 4.34 3.80 3lo3P1 ALA 22 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3lo3P1 ARG 23 H -0.02 0.48 0.05 -0.55 8.46 8.41 3lo3P1 ARG 23 HA 0.01 0.04 0.48 -0.75 4.34 4.12 3lo3P1 ARG 23 HB2 0.01 0.00 0.02 -0.04 1.90 1.89 3lo3P1 ARG 23 HB3 0.01 -0.06 0.12 -0.04 1.80 1.84 3lo3P1 ARG 23 HG2 0.00 0.33 0.23 -0.04 1.67 2.19 3lo3P1 ARG 23 HG3 0.02 -0.08 0.00 -0.04 1.67 1.58 3lo3P1 ARG 23 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 3lo3P1 ARG 23 HD3 0.01 -0.10 0.01 -0.04 3.22 3.11 3lo3P1 VAL 24 H -0.09 0.45 -0.45 -0.55 8.24 7.60 3lo3P1 VAL 24 HA 0.11 0.04 0.28 -0.75 4.13 3.81 3lo3P1 VAL 24 HB -0.10 0.15 0.09 -0.04 2.12 2.22 3lo3P1 VAL 24 HG13 0.20 -0.03 -0.22 -0.04 0.97 0.89 3lo3P1 VAL 24 HG23 -0.69 0.09 -0.15 -0.04 0.95 0.16 3lo3P1 ALA 25 H 0.00 0.29 -0.02 -0.55 8.40 8.13 3lo3P1 ALA 25 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 3lo3P1 ALA 25 HB3 -0.00 0.04 0.06 -0.04 1.41 1.46 3lo3P1 SER 26 H 0.05 0.25 -0.44 -0.55 8.46 7.77 3lo3P1 SER 26 HA 0.05 0.00 0.40 -0.75 4.49 4.19 3lo3P1 SER 26 HB2 0.04 -0.02 0.09 -0.04 3.95 4.02 3lo3P1 SER 26 HB3 0.06 0.23 0.09 -0.04 3.93 4.27 3lo3P1 THR 27 H 0.20 0.56 -0.13 -0.55 8.28 8.36 3lo3P1 THR 27 HA 0.28 -0.01 0.36 -0.75 4.39 4.26 3lo3P1 THR 27 HB 0.36 -0.13 -0.04 -0.04 4.32 4.47 3lo3P1 THR 27 HG23 0.20 0.04 -0.14 -0.04 1.22 1.29 3lo3P1 LEU 28 H 0.17 0.47 -0.50 -0.55 8.37 7.96 3lo3P1 LEU 28 HA 0.01 0.08 0.44 -0.75 4.35 4.13 3lo3P1 LEU 28 HB2 -0.07 0.19 0.10 -0.04 1.64 1.82 3lo3P1 LEU 28 HB3 -0.28 -0.02 -0.09 -0.04 1.64 1.21 3lo3P1 LEU 28 HG -0.00 0.09 -0.22 -0.04 1.64 1.46 3lo3P1 LEU 28 HD13 -0.27 -0.03 -0.24 -0.04 0.93 0.34 3lo3P1 LEU 28 HD23 -0.90 -0.02 -0.22 -0.04 0.89 -0.29 3lo3P1 ALA 29 H 0.06 0.38 0.03 -0.55 8.40 8.32 3lo3P1 ALA 29 HA -0.02 0.06 0.37 -0.75 4.34 4.00 3lo3P1 ALA 29 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 3lo3P1 LYS 30 H 0.09 0.23 -0.28 -0.55 8.42 7.92 3lo3P1 LYS 30 HA -0.06 0.05 0.38 -0.75 4.32 3.93 3lo3P1 LYS 30 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 3lo3P1 LYS 30 HB3 0.03 0.09 0.00 -0.04 1.79 1.87 3lo3P1 LYS 30 HG2 -0.67 0.02 -0.09 -0.04 1.46 0.69 3lo3P1 LYS 30 HG3 -0.18 -0.01 0.08 -0.04 1.46 1.31 3lo3P1 LYS 30 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 3lo3P1 LYS 30 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 3lo3P1 LYS 30 HE2 -0.35 0.04 -0.04 -0.04 2.99 2.59 3lo3P1 LYS 30 HE3 -0.10 0.00 0.00 -0.04 2.99 2.86 3lo3P1 TYR 31 H 0.22 0.44 -0.51 -0.55 8.29 7.89 3lo3P1 TYR 31 HA 0.16 0.13 0.82 -0.75 4.56 4.91 3lo3P1 TYR 31 HB2 0.42 0.07 0.05 -0.04 3.06 3.56 3lo3P1 TYR 31 HB3 0.42 -0.03 0.08 -0.04 2.98 3.42 3lo3P1 TYR 31 HD2 0.30 0.10 0.01 -0.04 7.15 7.52 3lo3P1 TYR 31 HE2 0.14 -0.07 -0.07 -0.04 6.85 6.81 3lo3P1 SER 32 H 0.05 0.46 -0.19 -0.55 8.46 8.23 3lo3P1 SER 32 HA -0.05 0.02 0.36 -0.75 4.49 4.07 3lo3P1 SER 32 HB2 0.05 0.05 0.07 -0.04 3.95 4.07 3lo3P1 SER 32 HB3 -0.04 -0.04 0.21 -0.04 3.93 4.02 3lo3P1 GLY 33 H -0.18 0.38 -0.12 -0.55 8.43 7.96 3lo3P1 GLY 33 HA2 -1.26 0.28 0.77 -0.51 4.01 3.29 3lo3P1 GLY 33 HA3 -1.04 -0.08 0.20 -0.51 4.01 2.59 3lo3P1 GLU 34 H -0.63 0.30 0.28 -0.55 8.60 8.00 3lo3P1 GLU 34 HA -0.24 0.10 0.61 -0.75 4.29 4.00 3lo3P1 GLU 34 HB2 -0.16 0.02 0.05 -0.04 2.09 1.96 3lo3P1 GLU 34 HB3 -0.23 0.08 -0.17 -0.04 1.99 1.63 3lo3P1 GLU 34 HG2 -0.17 -0.07 -0.24 -0.04 2.34 1.82 3lo3P1 GLU 34 HG3 -0.13 0.05 -0.61 -0.04 2.34 1.61 3lo3P1 VAL 35 H -0.14 0.17 0.09 -0.55 8.24 7.81 3lo3P1 VAL 35 HA -0.13 0.11 0.71 -0.75 4.13 4.06 3lo3P1 VAL 35 HB -0.07 0.02 0.15 -0.04 2.12 2.17 3lo3P1 VAL 35 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 3lo3P1 VAL 35 HG23 -0.09 -0.00 -0.06 -0.04 0.95 0.76 3lo3P1 LEU 36 H -0.06 0.62 0.45 -0.55 8.37 8.83 3lo3P1 LEU 36 HA -0.03 0.03 0.37 -0.75 4.35 3.96 3lo3P1 LEU 36 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 3lo3P1 LEU 36 HB3 0.03 -0.03 0.11 -0.04 1.64 1.70 3lo3P1 LEU 36 HG 0.03 -0.01 -0.10 -0.04 1.64 1.51 3lo3P1 LEU 36 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 3lo3P1 LEU 36 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.95 3lo3P1 VAL 37 H -0.02 0.18 0.17 -0.55 8.24 8.02 3lo3P1 VAL 37 HA -0.02 0.11 0.37 -0.75 4.13 3.84 3lo3P1 VAL 37 HB -0.01 0.18 -0.06 -0.04 2.12 2.19 3lo3P1 VAL 37 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 3lo3P1 VAL 37 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 3lo3P1 LYS 38 H -0.01 0.28 0.22 -0.55 8.42 8.35 3lo3P1 LYS 38 HA 0.00 0.19 0.97 -0.75 4.32 4.73 3lo3P1 LYS 38 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 3lo3P1 LYS 38 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 3lo3P1 LYS 38 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 3lo3P1 LYS 38 HG3 -0.01 -0.05 -0.17 -0.04 1.46 1.20 3lo3P1 LYS 38 HD2 0.00 0.01 -0.03 -0.04 1.69 1.64 3lo3P1 LYS 38 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 3lo3P1 LYS 38 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 3lo3P1 LYS 38 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.88 3lo3P1 GLY 39 H 0.01 0.37 0.26 -0.55 8.43 8.53 3lo3P1 GLY 39 HA2 0.02 -0.06 0.28 -0.51 4.01 3.74 3lo3P1 GLY 39 HA3 0.01 0.19 0.76 -0.51 4.01 4.46 3lo3P1 SER 40 H 0.02 0.08 0.17 -0.55 8.46 8.19 3lo3P1 SER 40 HA 0.05 0.15 0.86 -0.75 4.49 4.79 3lo3P1 SER 40 HB2 0.04 0.15 0.15 -0.04 3.95 4.24 3lo3P1 SER 40 HB3 0.04 -0.06 0.15 -0.04 3.93 4.02 3lo3P1 VAL 41 H 0.07 0.60 0.35 -0.55 8.24 8.71 3lo3P1 VAL 41 HA 0.00 0.13 0.68 -0.75 4.13 4.19 3lo3P1 VAL 41 HB -0.06 -0.02 -0.07 -0.04 2.12 1.93 3lo3P1 VAL 41 HG13 0.11 0.09 -0.29 -0.04 0.97 0.84 3lo3P1 VAL 41 HG23 0.10 -0.02 -0.35 -0.04 0.95 0.64 3lo3P1 GLU 42 H -0.00 0.21 0.13 -0.55 8.60 8.39 3lo3P1 GLU 42 HA 0.02 0.15 0.67 -0.75 4.29 4.38 3lo3P1 GLU 42 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 3lo3P1 GLU 42 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 3lo3P1 GLU 42 HG2 0.01 0.11 -0.27 -0.04 2.34 2.15 3lo3P1 GLU 42 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 3lo3P1 GLN 43 H 0.03 0.17 0.02 -0.55 8.47 8.14 3lo3P1 GLN 43 HA 0.00 0.02 0.47 -0.75 4.36 4.10 3lo3P1 GLN 43 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 3lo3P1 GLN 43 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 3lo3P1 GLN 43 HG2 0.03 0.10 -0.17 -0.04 2.40 2.32 3lo3P1 GLN 43 HG3 0.02 -0.02 -0.32 -0.04 2.39 2.03 3lo3P1 GLN 43 HE21 0.05 -0.00 -0.15 -0.04 6.97 6.83 3lo3P1 GLN 43 HE22 0.06 -0.05 -0.18 -0.04 7.69 7.47 3lo3P1 LEU 44 H 0.01 0.09 0.20 -0.55 8.37 8.13 3lo3P1 LEU 44 HA 0.03 0.18 0.81 -0.75 4.35 4.61 3lo3P1 LEU 44 HB2 0.03 -0.03 0.08 -0.04 1.64 1.67 3lo3P1 LEU 44 HB3 0.02 -0.01 0.02 -0.04 1.64 1.63 3lo3P1 LEU 44 HG -0.00 0.10 -0.05 -0.04 1.64 1.65 3lo3P1 LEU 44 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 3lo3P1 LEU 44 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3lo3P1 HIS 45 H 0.07 0.13 0.11 -0.55 8.41 8.17 3lo3P1 HIS 45 HA 0.00 0.13 0.49 -0.75 4.63 4.51 3lo3P1 HIS 45 HB2 -0.00 0.11 -0.10 -0.04 3.26 3.23 3lo3P1 HIS 45 HB3 -0.01 -0.04 -0.02 -0.04 3.20 3.09 3lo3P1 HIS 45 HD2 0.00 0.05 0.09 -0.04 6.97 7.06 3lo3P1 HIS 45 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 3lo3P1 GLY 46 H -0.46 0.12 0.08 -0.55 8.43 7.63 3lo3P1 GLY 46 HA2 -0.33 0.02 0.29 -0.51 4.01 3.48 3lo3P1 GLY 46 HA3 -0.25 0.09 0.36 -0.51 4.01 3.70 3lo3P1 LYS 47 H -0.04 0.20 0.17 -0.55 8.42 8.20 3lo3P1 LYS 47 HA 0.03 0.19 0.66 -0.75 4.32 4.44 3lo3P1 LYS 47 HB2 -0.02 -0.07 -0.02 -0.04 1.87 1.72 3lo3P1 LYS 47 HB3 -0.01 0.01 -0.09 -0.04 1.79 1.66 3lo3P1 LYS 47 HG2 0.01 0.03 0.09 -0.04 1.46 1.55 3lo3P1 LYS 47 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 3lo3P1 LYS 47 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 3lo3P1 LYS 47 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 3lo3P1 LYS 47 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.97 3lo3P1 LYS 47 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 3lo3P1 PHE 48 H 0.15 0.30 0.08 -0.55 8.34 8.31 3lo3P1 PHE 48 HA -0.00 0.11 0.85 -0.75 4.62 4.82 3lo3P1 PHE 48 HB2 0.01 0.01 -0.08 -0.04 3.15 3.05 3lo3P1 PHE 48 HB3 0.01 0.09 0.06 -0.04 3.06 3.18 3lo3P1 PHE 48 HD2 0.04 0.12 -0.08 -0.04 7.28 7.32 3lo3P1 PHE 48 HE2 0.08 0.03 -0.14 -0.04 7.38 7.30 3lo3P1 PHE 48 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.30 3lo3P1 GLU 49 H -0.39 0.14 0.07 -0.55 8.60 7.87 3lo3P1 GLU 49 HA -0.21 0.09 0.32 -0.75 4.29 3.73 3lo3P1 GLU 49 HB2 -0.51 0.05 -0.03 -0.04 2.09 1.56 3lo3P1 GLU 49 HB3 -0.23 0.00 0.05 -0.04 1.99 1.77 3lo3P1 GLU 49 HG2 -0.19 -0.00 0.06 -0.04 2.34 2.17 3lo3P1 GLU 49 HG3 -0.52 -0.06 0.07 -0.04 2.34 1.79 3lo3P1 HIS 50 H -1.16 -0.07 -0.41 -0.55 8.41 6.23 3lo3P1 HIS 50 HA -0.17 0.27 0.74 -0.75 4.63 4.71 3lo3P1 HIS 50 HB2 -0.74 -0.08 -0.08 -0.04 3.26 2.32 3lo3P1 HIS 50 HB3 -0.05 0.05 -0.01 -0.04 3.20 3.14 3lo3P1 HIS 50 HD2 -0.37 -0.11 -0.10 -0.04 6.97 6.35 3lo3P1 HIS 50 HE1 -0.03 0.01 -0.39 -0.04 7.75 7.29 3lo3P1 LYS 51 H 0.17 0.50 0.31 -0.55 8.42 8.85 3lo3P1 LYS 51 HA 0.12 0.18 0.82 -0.75 4.32 4.69 3lo3P1 LYS 51 HB2 0.09 0.10 0.25 -0.04 1.87 2.27 3lo3P1 LYS 51 HB3 0.07 -0.07 0.12 -0.04 1.79 1.87 3lo3P1 LYS 51 HG2 0.05 0.04 -0.06 -0.04 1.46 1.45 3lo3P1 LYS 51 HG3 0.05 0.03 0.06 -0.04 1.46 1.57 3lo3P1 LYS 51 HD2 0.04 0.04 0.06 -0.04 1.69 1.79 3lo3P1 LYS 51 HD3 0.04 -0.05 0.06 -0.04 1.68 1.69 3lo3P1 LYS 51 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 3lo3P1 LYS 51 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 3lo3P1 ALA 52 H 0.18 0.32 0.33 -0.55 8.40 8.68 3lo3P1 ALA 52 HA 0.10 0.14 0.95 -0.75 4.34 4.77 3lo3P1 ALA 52 HB3 0.06 0.00 -0.18 -0.04 1.41 1.26 3lo3P1 GLN 53 H 0.04 0.66 0.36 -0.55 8.47 8.98 3lo3P1 GLN 53 HA 0.03 0.35 1.15 -0.75 4.36 5.14 3lo3P1 GLN 53 HB2 -0.03 0.00 -0.04 -0.04 2.15 2.04 3lo3P1 GLN 53 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.96 3lo3P1 GLN 53 HG2 0.07 -0.10 -0.60 -0.04 2.40 1.73 3lo3P1 GLN 53 HG3 -0.15 -0.01 -0.17 -0.04 2.39 2.03 3lo3P1 GLN 53 HE21 -0.35 -0.03 -0.10 -0.04 6.97 6.45 3lo3P1 GLN 53 HE22 -0.49 -0.01 -0.11 -0.04 7.69 7.04 3lo3P1 VAL 54 H -0.04 0.54 0.43 -0.55 8.24 8.62 3lo3P1 VAL 54 HA -0.01 0.39 1.00 -0.75 4.13 4.76 3lo3P1 VAL 54 HB -0.03 -0.07 0.09 -0.04 2.12 2.07 3lo3P1 VAL 54 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 3lo3P1 VAL 54 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.78 3lo3P1 ILE 55 H -0.02 0.46 0.31 -0.55 8.25 8.45 3lo3P1 ILE 55 HA -0.00 0.33 1.29 -0.75 4.18 5.04 3lo3P1 ILE 55 HB 0.03 -0.12 0.16 -0.04 1.89 1.93 3lo3P1 ILE 55 HG12 -0.02 0.04 -0.29 -0.04 1.49 1.18 3lo3P1 ILE 55 HG13 -0.02 0.02 -0.10 -0.04 1.21 1.08 3lo3P1 ILE 55 HG23 0.09 0.04 -0.00 -0.04 0.93 1.02 3lo3P1 ILE 55 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 3lo3P1 LEU 56 H 0.01 0.57 0.34 -0.55 8.37 8.74 3lo3P1 LEU 56 HA -0.16 0.20 1.03 -0.75 4.35 4.67 3lo3P1 LEU 56 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 3lo3P1 LEU 56 HB3 -0.26 0.00 0.02 -0.04 1.64 1.36 3lo3P1 LEU 56 HG -0.46 0.01 -0.11 -0.04 1.64 1.04 3lo3P1 LEU 56 HD13 -0.16 -0.01 -0.26 -0.04 0.93 0.46 3lo3P1 LEU 56 HD23 0.03 0.00 -0.14 -0.04 0.89 0.74 3lo3P1 GLU 57 H -0.40 0.35 0.35 -0.55 8.60 8.35 3lo3P1 GLU 57 HA -0.32 0.27 1.10 -0.75 4.29 4.59 3lo3P1 GLU 57 HB2 -0.19 -0.02 -0.14 -0.04 2.09 1.71 3lo3P1 GLU 57 HB3 -0.23 -0.01 0.12 -0.04 1.99 1.83 3lo3P1 GLU 57 HG2 -0.29 0.03 -0.36 -0.04 2.34 1.68 3lo3P1 GLU 57 HG3 -0.62 0.03 -0.07 -0.04 2.34 1.63 3lo3P1 PHE 58 H 0.00 0.85 0.37 -0.55 8.34 9.01 3lo3P1 PHE 58 HA -0.12 0.47 1.11 -0.75 4.62 5.32 3lo3P1 PHE 58 HB2 -0.06 -0.03 0.06 -0.04 3.15 3.09 3lo3P1 PHE 58 HB3 -0.02 -0.06 0.07 -0.04 3.06 3.01 3lo3P1 PHE 58 HD2 -0.06 0.15 -0.26 -0.04 7.28 7.08 3lo3P1 PHE 58 HE2 -0.30 -0.03 -0.14 -0.04 7.38 6.88 3lo3P1 PHE 58 HZ -1.76 -0.02 -0.10 -0.04 7.32 5.39 3lo3P1 PRO 59 HA -0.02 0.05 0.42 -0.51 4.44 4.39 3lo3P1 PRO 59 HB2 0.05 -0.04 0.04 -0.04 2.28 2.29 3lo3P1 PRO 59 HB3 0.01 -0.00 0.12 -0.04 2.02 2.11 3lo3P1 PRO 59 HG2 0.03 0.04 0.14 -0.04 2.03 2.19 3lo3P1 PRO 59 HG3 -0.02 0.03 0.12 -0.04 2.03 2.11 3lo3P1 PRO 59 HD2 0.17 0.12 0.32 -0.04 3.68 4.25 3lo3P1 PRO 59 HD3 -0.05 0.58 0.44 -0.04 3.65 4.58 3lo3P1 SER 60 H 0.12 0.18 -0.21 -0.55 8.46 8.02 3lo3P1 SER 60 HA 0.04 0.37 0.77 -0.75 4.49 4.91 3lo3P1 SER 60 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 3lo3P1 SER 60 HB3 0.05 0.15 -0.15 -0.04 3.93 3.94 3lo3P1 ARG 61 H 0.04 0.30 0.18 -0.55 8.46 8.42 3lo3P1 ARG 61 HA 0.04 0.10 0.49 -0.75 4.34 4.21 3lo3P1 ARG 61 HB2 0.04 0.19 0.13 -0.04 1.90 2.22 3lo3P1 ARG 61 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 3lo3P1 ARG 61 HG2 0.04 -0.07 -0.10 -0.04 1.67 1.51 3lo3P1 ARG 61 HG3 0.06 -0.02 -0.05 -0.04 1.67 1.62 3lo3P1 ARG 61 HD2 0.02 0.17 0.00 -0.04 3.22 3.37 3lo3P1 ARG 61 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.07 3lo3P1 GLU 62 H 0.04 0.08 -0.17 -0.55 8.60 8.00 3lo3P1 GLU 62 HA 0.05 0.14 0.47 -0.75 4.29 4.19 3lo3P1 GLU 62 HB2 0.06 -0.04 0.08 -0.04 2.09 2.15 3lo3P1 GLU 62 HB3 0.07 0.07 -0.04 -0.04 1.99 2.05 3lo3P1 GLU 62 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3lo3P1 GLU 62 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 3lo3P1 ASP 63 H 0.09 0.06 -0.18 -0.55 8.40 7.82 3lo3P1 ASP 63 HA 0.25 0.07 0.40 -0.75 4.63 4.59 3lo3P1 ASP 63 HB2 0.20 -0.08 0.14 -0.04 2.71 2.93 3lo3P1 ASP 63 HB3 0.40 0.33 0.10 -0.04 2.70 3.48 3lo3P1 ALA 64 H -0.13 0.37 -0.32 -0.55 8.40 7.77 3lo3P1 ALA 64 HA -2.27 0.05 0.35 -0.75 4.34 1.72 3lo3P1 ALA 64 HB3 -0.19 0.02 -0.07 -0.04 1.41 1.13 3lo3P1 TYR 65 H 0.05 0.42 -0.25 -0.55 8.29 7.95 3lo3P1 TYR 65 HA 0.03 0.04 0.46 -0.75 4.56 4.33 3lo3P1 TYR 65 HB2 0.00 0.01 0.08 -0.04 3.06 3.11 3lo3P1 TYR 65 HB3 -0.00 0.02 0.13 -0.04 2.98 3.09 3lo3P1 TYR 65 HD2 0.03 0.02 -0.22 -0.04 7.15 6.93 3lo3P1 TYR 65 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.67 3lo3P1 ASN 66 H 0.08 0.85 -0.02 -0.55 8.53 8.89 3lo3P1 ASN 66 HA 0.11 0.02 0.32 -0.75 4.76 4.46 3lo3P1 ASN 66 HB2 0.14 0.05 0.09 -0.04 2.88 3.12 3lo3P1 ASN 66 HB3 0.31 -0.04 -0.07 -0.04 2.79 2.96 3lo3P1 ASN 66 HD21 0.14 -0.06 -0.10 -0.04 7.03 6.97 3lo3P1 ASN 66 HD22 0.26 -0.00 -0.15 -0.04 7.74 7.81 3lo3P1 TRP 67 H -0.36 0.55 -0.27 -0.55 7.97 7.34 3lo3P1 TRP 67 HA -1.33 -0.01 0.40 -0.75 4.62 2.92 3lo3P1 TRP 67 HB2 -0.31 0.04 0.08 -0.04 3.23 2.99 3lo3P1 TRP 67 HB3 -0.63 0.12 0.12 -0.04 3.23 2.81 3lo3P1 TRP 67 HD1 0.19 0.27 -0.05 -0.04 7.22 7.59 3lo3P1 TRP 67 HE1 0.04 -0.06 -0.38 -0.04 10.20 9.76 3lo3P1 TRP 67 HE3 -0.19 0.14 0.00 -0.04 7.59 7.50 3lo3P1 TRP 67 HZ2 -0.19 -0.01 -0.17 -0.04 7.44 7.03 3lo3P1 TRP 67 HZ3 0.18 -0.02 -0.09 -0.04 7.13 7.16 3lo3P1 TRP 67 HH2 0.07 -0.02 -0.13 -0.04 7.19 7.07 3lo3P1 TYR 68 H -0.02 0.42 -0.12 -0.55 8.29 8.01 3lo3P1 TYR 68 HA -1.68 -0.04 0.21 -0.75 4.56 2.30 3lo3P1 TYR 68 HB2 -0.21 0.00 0.08 -0.04 3.06 2.89 3lo3P1 TYR 68 HB3 -0.44 0.10 0.04 -0.04 2.98 2.64 3lo3P1 TYR 68 HD2 -0.77 0.01 -0.14 -0.04 7.15 6.21 3lo3P1 TYR 68 HE2 -0.66 -0.02 -0.06 -0.04 6.85 6.07 3lo3P1 HIS 69 H -0.22 0.34 -0.63 -0.55 8.41 7.35 3lo3P1 HIS 69 HA -0.24 0.10 0.76 -0.75 4.63 4.50 3lo3P1 HIS 69 HB2 -0.25 0.12 0.06 -0.04 3.26 3.16 3lo3P1 HIS 69 HB3 -0.10 -0.08 0.16 -0.04 3.20 3.15 3lo3P1 HIS 69 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.86 3lo3P1 HIS 69 HE1 -0.30 -0.03 -0.03 -0.04 7.75 7.34 3lo3P1 SER 70 H -0.33 0.77 -0.21 -0.55 8.46 8.15 3lo3P1 SER 70 HA 0.04 0.07 0.67 -0.75 4.49 4.52 3lo3P1 SER 70 HB2 0.27 -0.15 0.18 -0.04 3.95 4.21 3lo3P1 SER 70 HB3 -0.18 0.23 0.22 -0.04 3.93 4.16 3lo3P1 GLU 71 H 0.06 0.13 0.19 -0.55 8.60 8.44 3lo3P1 GLU 71 HA -0.05 0.18 0.42 -0.75 4.29 4.08 3lo3P1 GLU 71 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 3lo3P1 GLU 71 HB3 -0.01 0.04 0.04 -0.04 1.99 2.01 3lo3P1 GLU 71 HG2 0.04 -0.02 0.12 -0.04 2.34 2.44 3lo3P1 GLU 71 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 3lo3P1 GLU 72 H 0.05 0.09 0.07 -0.55 8.60 8.27 3lo3P1 GLU 72 HA 0.01 0.10 0.49 -0.75 4.29 4.13 3lo3P1 GLU 72 HB2 0.10 0.06 -0.05 -0.04 2.09 2.16 3lo3P1 GLU 72 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 3lo3P1 GLU 72 HG2 0.17 0.01 0.04 -0.04 2.34 2.52 3lo3P1 GLU 72 HG3 0.14 0.08 0.02 -0.04 2.34 2.53 3lo3P1 TYR 73 H -0.01 0.06 -0.64 -0.55 8.29 7.15 3lo3P1 TYR 73 HA -0.14 0.16 0.72 -0.75 4.56 4.54 3lo3P1 TYR 73 HB2 -0.55 -0.04 -0.07 -0.04 3.06 2.37 3lo3P1 TYR 73 HB3 -0.68 0.22 0.01 -0.04 2.98 2.49 3lo3P1 TYR 73 HD2 -0.60 0.25 -0.02 -0.04 7.15 6.74 3lo3P1 TYR 73 HE2 -0.64 -0.01 -0.09 -0.04 6.85 6.07 3lo3P1 GLN 74 H -0.23 0.70 0.05 -0.55 8.47 8.44 3lo3P1 GLN 74 HA -0.53 0.01 0.36 -0.75 4.36 3.44 3lo3P1 GLN 74 HB2 -0.16 0.01 0.12 -0.04 2.15 2.08 3lo3P1 GLN 74 HB3 -0.20 -0.09 0.04 -0.04 2.02 1.74 3lo3P1 GLN 74 HG2 -0.32 0.19 0.12 -0.04 2.40 2.35 3lo3P1 GLN 74 HG3 -0.14 0.02 -0.07 -0.04 2.39 2.16 3lo3P1 GLN 74 HE21 -0.38 -0.10 0.01 -0.04 6.97 6.46 3lo3P1 GLN 74 HE22 -0.67 0.39 0.15 -0.04 7.69 7.52 3lo3P1 ALA 75 H -0.18 0.34 -0.73 -0.55 8.40 7.28 3lo3P1 ALA 75 HA -0.12 0.01 0.39 -0.75 4.34 3.86 3lo3P1 ALA 75 HB3 -0.07 0.04 0.03 -0.04 1.41 1.36 3lo3P1 LEU 76 H -0.31 0.81 -0.22 -0.55 8.37 8.10 3lo3P1 LEU 76 HA -0.06 0.05 0.39 -0.75 4.35 3.98 3lo3P1 LEU 76 HB2 -0.20 0.09 0.00 -0.04 1.64 1.49 3lo3P1 LEU 76 HB3 0.19 -0.11 0.05 -0.04 1.64 1.71 3lo3P1 LEU 76 HG -0.10 0.23 0.15 -0.04 1.64 1.88 3lo3P1 LEU 76 HD13 0.02 0.01 -0.18 -0.04 0.93 0.74 3lo3P1 LEU 76 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.71 3lo3P1 ILE 77 H -0.38 0.40 -0.33 -0.55 8.25 7.39 3lo3P1 ILE 77 HA -0.35 -0.01 0.21 -0.75 4.18 3.28 3lo3P1 ILE 77 HB -0.53 0.05 0.08 -0.04 1.89 1.46 3lo3P1 ILE 77 HG12 -0.25 -0.11 -0.00 -0.04 1.49 1.09 3lo3P1 ILE 77 HG13 -0.31 0.02 -0.01 -0.04 1.21 0.86 3lo3P1 ILE 77 HG23 -0.23 0.16 0.09 -0.04 0.93 0.90 3lo3P1 ILE 77 HD13 -0.16 0.01 -0.08 -0.04 0.88 0.61 3lo3P1 SER 78 H -0.15 0.27 -0.16 -0.55 8.46 7.87 3lo3P1 SER 78 HA -0.10 0.05 0.27 -0.75 4.49 3.95 3lo3P1 SER 78 HB2 -0.06 0.00 0.03 -0.04 3.95 3.88 3lo3P1 SER 78 HB3 -0.08 0.03 0.09 -0.04 3.93 3.92 3lo3P1 THR 79 H -0.08 0.25 -0.27 -0.55 8.28 7.63 3lo3P1 THR 79 HA -0.04 0.07 0.57 -0.75 4.39 4.24 3lo3P1 THR 79 HB -0.01 -0.03 0.08 -0.04 4.32 4.32 3lo3P1 THR 79 HG23 -0.03 0.08 0.05 -0.04 1.22 1.29 3lo3P1 ARG 80 H -0.17 0.54 -0.05 -0.55 8.46 8.23 3lo3P1 ARG 80 HA -0.33 -0.02 0.50 -0.75 4.34 3.74 3lo3P1 ARG 80 HB2 -1.25 -0.03 -0.00 -0.04 1.90 0.58 3lo3P1 ARG 80 HB3 -0.42 0.13 0.13 -0.04 1.80 1.59 3lo3P1 ARG 80 HG2 -0.33 0.05 -0.48 -0.04 1.67 0.87 3lo3P1 ARG 80 HG3 -0.97 -0.05 -0.11 -0.04 1.67 0.51 3lo3P1 ARG 80 HD2 -0.10 -0.03 -0.15 -0.04 3.22 2.89 3lo3P1 ARG 80 HD3 -0.41 -0.01 -0.13 -0.04 3.22 2.64 3lo3P1 ASP 81 H -0.17 0.72 -0.04 -0.55 8.40 8.36 3lo3P1 ASP 81 HA -0.09 0.02 0.35 -0.75 4.63 4.16 3lo3P1 ASP 81 HB2 -0.09 0.13 0.07 -0.04 2.71 2.78 3lo3P1 ASP 81 HB3 -0.06 -0.02 0.01 -0.04 2.70 2.58 3lo3P1 LEU 82 H -0.08 0.10 -0.78 -0.55 8.37 7.07 3lo3P1 LEU 82 HA -0.03 0.08 0.64 -0.75 4.35 4.28 3lo3P1 LEU 82 HB2 -0.03 0.17 0.20 -0.04 1.64 1.94 3lo3P1 LEU 82 HB3 -0.02 -0.13 0.05 -0.04 1.64 1.50 3lo3P1 LEU 82 HG -0.04 0.14 0.04 -0.04 1.64 1.74 3lo3P1 LEU 82 HD13 -0.03 -0.05 -0.01 -0.04 0.93 0.80 3lo3P1 LEU 82 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 3lo3P1 GLY 83 H -0.06 0.48 -0.04 -0.55 8.43 8.27 3lo3P1 GLY 83 HA2 0.01 -0.08 0.36 -0.51 4.01 3.79 3lo3P1 GLY 83 HA3 -0.00 0.01 0.17 -0.51 4.01 3.68 3lo3P1 ASP 85 HA 0.04 -0.07 0.29 -0.75 4.63 4.14 3lo3P1 ASP 85 HB2 0.09 0.04 0.14 -0.04 2.71 2.94 3lo3P1 ASP 85 HB3 0.12 -0.04 -0.01 -0.04 2.70 2.73 3lo3P1 SER 86 H 0.08 0.19 0.18 -0.55 8.46 8.36 3lo3P1 SER 86 HA -0.34 0.39 0.96 -0.75 4.49 4.74 3lo3P1 SER 86 HB2 0.10 -0.11 -0.01 -0.04 3.95 3.88 3lo3P1 SER 86 HB3 0.05 0.03 -0.35 -0.04 3.93 3.62 3lo3P1 GLN 87 H 0.00 0.30 0.30 -0.55 8.47 8.52 3lo3P1 GLN 87 HA 0.18 0.12 0.77 -0.75 4.36 4.68 3lo3P1 GLN 87 HB2 0.11 0.00 0.03 -0.04 2.15 2.26 3lo3P1 GLN 87 HB3 0.15 0.09 -0.11 -0.04 2.02 2.11 3lo3P1 GLN 87 HG2 -0.08 0.14 0.24 -0.04 2.40 2.66 3lo3P1 GLN 87 HG3 0.06 -0.04 0.01 -0.04 2.39 2.38 3lo3P1 GLN 87 HE21 0.38 -0.01 -0.03 -0.04 6.97 7.28 3lo3P1 GLN 87 HE22 0.30 -0.03 -0.04 -0.04 7.69 7.87 3lo3P1 PHE 88 H 0.26 0.22 0.11 -0.55 8.34 8.38 3lo3P1 PHE 88 HA 0.03 0.36 1.07 -0.75 4.62 5.33 3lo3P1 PHE 88 HB2 -0.14 -0.01 0.11 -0.04 3.15 3.06 3lo3P1 PHE 88 HB3 -0.14 0.01 -0.06 -0.04 3.06 2.82 3lo3P1 PHE 88 HD2 0.12 -0.12 -0.43 -0.04 7.28 6.81 3lo3P1 PHE 88 HE2 0.30 -0.00 -0.18 -0.04 7.38 7.46 3lo3P1 PHE 88 HZ 0.33 -0.00 -0.15 -0.04 7.32 7.46 3lo3P1 GLN 89 H 0.03 0.70 0.28 -0.55 8.47 8.93 3lo3P1 GLN 89 HA 0.06 0.14 0.91 -0.75 4.36 4.71 3lo3P1 GLN 89 HB2 0.04 -0.02 0.17 -0.04 2.15 2.29 3lo3P1 GLN 89 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 3lo3P1 GLN 89 HG2 0.06 0.01 -0.03 -0.04 2.40 2.39 3lo3P1 GLN 89 HG3 0.06 0.04 -0.05 -0.04 2.39 2.39 3lo3P1 GLN 89 HE21 0.05 0.01 -0.18 -0.04 6.97 6.81 3lo3P1 GLN 89 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.63 3lo3P1 LEU 90 H 0.05 0.21 0.16 -0.55 8.37 8.24 3lo3P1 LEU 90 HA 0.08 0.24 1.08 -0.75 4.35 5.00 3lo3P1 LEU 90 HB2 0.06 0.02 0.01 -0.04 1.64 1.68 3lo3P1 LEU 90 HB3 0.08 -0.02 0.17 -0.04 1.64 1.82 3lo3P1 LEU 90 HG 0.09 -0.06 -0.37 -0.04 1.64 1.25 3lo3P1 LEU 90 HD13 0.08 0.07 -0.11 -0.04 0.93 0.92 3lo3P1 LEU 90 HD23 0.18 0.00 -0.06 -0.04 0.89 0.97 3lo3P1 ILE 91 H 0.10 0.53 0.23 -0.55 8.25 8.56 3lo3P1 ILE 91 HA 0.06 0.14 0.97 -0.75 4.18 4.59 3lo3P1 ILE 91 HB 0.04 -0.01 0.06 -0.04 1.89 1.94 3lo3P1 ILE 91 HG12 0.15 0.01 0.16 -0.04 1.49 1.77 3lo3P1 ILE 91 HG13 0.10 0.00 -0.26 -0.04 1.21 1.01 3lo3P1 ILE 91 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 3lo3P1 ILE 91 HD13 -0.07 0.00 -0.05 -0.04 0.88 0.72 3lo3P1 GLY 92 H 0.06 0.14 0.04 -0.55 8.43 8.12 3lo3P1 GLY 92 HA2 0.11 0.22 0.27 -0.51 4.01 4.10 3lo3P1 GLY 92 HA3 0.08 0.02 0.26 -0.51 4.01 3.85