============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 6 0.840 10.216 11.227 5.874 -99.200 -91.000 TYR 17 0.840 15.568 9.134 9.559 -99.200 -91.000 PHE 24 1.000 4.794 12.733 3.000 -99.200 -91.000 TRP 28 1.040 10.929 11.725 1.173 -99.200 -91.000 TRP6 28 1.020 9.237 11.104 -0.361 -99.200 -91.000 HIS 31 0.900 15.729 13.691 6.385 -99.200 -91.000 PHE 32 1.000 18.246 9.955 -0.110 -99.200 -91.000 HIS 40 0.900 19.824 11.675 7.734 -99.200 -91.000 PHE 49 1.000 24.598 8.500 0.560 -99.200 -91.000 HIS 52 0.900 25.452 -1.208 2.869 -99.200 -91.000 PHE 56 1.000 20.095 4.092 2.309 -99.200 -91.000 TYR 66 0.840 4.942 18.757 10.648 -99.200 -91.000 PHE 77 1.000 1.076 2.879 14.728 -99.200 -91.000 TRP 78 1.040 3.504 4.911 10.626 -99.200 -91.000 TRP6 78 1.020 3.068 2.898 9.460 -99.200 -91.000 TYR 89 0.840 19.415 2.518 8.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ln0B1 MET 1 HA 0.04 -0.03 0.18 -0.75 4.52 3.96 1ln0B1 MET 1 HB2 0.03 -0.15 0.07 -0.04 2.15 2.06 1ln0B1 MET 1 HB3 0.04 0.04 0.03 -0.04 2.03 2.10 1ln0B1 MET 1 HG2 0.08 0.05 -0.09 -0.04 2.63 2.63 1ln0B1 MET 1 HG3 0.11 0.09 -0.15 -0.04 2.56 2.56 1ln0B1 MET 1 HE3 0.04 0.02 -0.05 -0.04 2.10 2.07 1ln0B1 LYS 2 H 0.01 0.12 0.11 -0.55 8.42 8.10 1ln0B1 LYS 2 HA 0.22 0.20 0.78 -0.75 4.32 4.76 1ln0B1 LYS 2 HB2 -0.06 0.08 0.16 -0.04 1.87 2.01 1ln0B1 LYS 2 HB3 -0.07 -0.23 0.26 -0.04 1.79 1.71 1ln0B1 LYS 2 HG2 0.05 0.07 -0.05 -0.04 1.46 1.48 1ln0B1 LYS 2 HG3 0.02 0.02 -0.02 -0.04 1.46 1.43 1ln0B1 LYS 2 HD2 -0.03 0.02 0.04 -0.04 1.69 1.68 1ln0B1 LYS 2 HD3 -0.03 -0.11 0.04 -0.04 1.68 1.54 1ln0B1 LYS 2 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 1ln0B1 LYS 2 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1ln0B1 SER 3 H -0.02 0.11 -0.26 -0.55 8.46 7.74 1ln0B1 SER 3 HA -0.56 0.18 0.79 -0.75 4.49 4.15 1ln0B1 SER 3 HB2 0.04 -0.02 0.22 -0.04 3.95 4.15 1ln0B1 SER 3 HB3 -0.08 0.12 0.17 -0.04 3.93 4.10 1ln0B1 GLY 4 H -0.13 0.42 0.33 -0.55 8.43 8.51 1ln0B1 GLY 4 HA2 0.09 0.01 0.37 -0.51 4.01 3.96 1ln0B1 GLY 4 HA3 0.29 0.29 1.16 -0.51 4.01 5.24 1ln0B1 ILE 5 H 0.21 0.55 0.36 -0.55 8.25 8.82 1ln0B1 ILE 5 HA 0.10 0.21 1.08 -0.75 4.18 4.81 1ln0B1 ILE 5 HB 0.02 -0.02 0.14 -0.04 1.89 1.99 1ln0B1 ILE 5 HG12 0.28 0.04 -0.32 -0.04 1.49 1.45 1ln0B1 ILE 5 HG13 0.07 0.02 -0.08 -0.04 1.21 1.17 1ln0B1 ILE 5 HG23 -0.17 0.02 -0.07 -0.04 0.93 0.67 1ln0B1 ILE 5 HD13 0.10 -0.04 -0.19 -0.04 0.88 0.71 1ln0B1 TYR 6 H -0.29 0.79 0.44 -0.55 8.29 8.69 1ln0B1 TYR 6 HA 0.00 0.03 1.05 -0.75 4.56 4.88 1ln0B1 TYR 6 HB2 0.51 0.09 0.03 -0.04 3.06 3.65 1ln0B1 TYR 6 HB3 0.47 -0.05 -0.26 -0.04 2.98 3.10 1ln0B1 TYR 6 HD2 0.38 0.05 -0.38 -0.04 7.15 7.16 1ln0B1 TYR 6 HE2 0.18 0.04 -0.42 -0.04 6.85 6.60 1ln0B1 GLN 7 H 0.27 0.61 0.36 -0.55 8.47 9.17 1ln0B1 GLN 7 HA 0.13 0.31 1.01 -0.75 4.36 5.06 1ln0B1 GLN 7 HB2 0.06 -0.01 -0.07 -0.04 2.15 2.09 1ln0B1 GLN 7 HB3 -0.05 -0.02 -0.20 -0.04 2.02 1.71 1ln0B1 GLN 7 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 1ln0B1 GLN 7 HG3 0.03 -0.01 -0.29 -0.04 2.39 2.08 1ln0B1 GLN 7 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.86 1ln0B1 GLN 7 HE22 -0.02 -0.02 -0.14 -0.04 7.69 7.46 1ln0B1 ILE 8 H 0.28 0.55 0.31 -0.55 8.25 8.84 1ln0B1 ILE 8 HA 0.08 0.18 0.77 -0.75 4.18 4.45 1ln0B1 ILE 8 HB 0.17 -0.06 0.17 -0.04 1.89 2.12 1ln0B1 ILE 8 HG12 0.07 0.02 -0.12 -0.04 1.49 1.41 1ln0B1 ILE 8 HG13 0.45 -0.02 -0.23 -0.04 1.21 1.37 1ln0B1 ILE 8 HG23 0.05 0.00 -0.20 -0.04 0.93 0.75 1ln0B1 ILE 8 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.60 1ln0B1 LYS 9 H 0.12 0.68 0.21 -0.55 8.42 8.88 1ln0B1 LYS 9 HA 0.26 0.27 1.11 -0.75 4.32 5.20 1ln0B1 LYS 9 HB2 0.08 -0.03 -0.15 -0.04 1.87 1.72 1ln0B1 LYS 9 HB3 0.04 0.03 0.05 -0.04 1.79 1.86 1ln0B1 LYS 9 HG2 0.03 -0.04 -0.74 -0.04 1.46 0.67 1ln0B1 LYS 9 HG3 0.07 0.15 -0.28 -0.04 1.46 1.36 1ln0B1 LYS 9 HD2 0.02 0.01 -0.11 -0.04 1.69 1.56 1ln0B1 LYS 9 HD3 -0.00 -0.05 -0.14 -0.04 1.68 1.45 1ln0B1 LYS 9 HE2 -0.01 -0.02 -0.16 -0.04 2.99 2.75 1ln0B1 LYS 9 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1ln0B1 ASN 10 H 0.26 0.82 0.21 -0.55 8.53 9.28 1ln0B1 ASN 10 HA -0.63 0.11 0.51 -0.75 4.76 3.99 1ln0B1 ASN 10 HB2 0.30 0.06 0.05 -0.04 2.88 3.24 1ln0B1 ASN 10 HB3 0.15 -0.06 0.22 -0.04 2.79 3.05 1ln0B1 ASN 10 HD21 -0.19 0.07 -0.03 -0.04 7.03 6.85 1ln0B1 ASN 10 HD22 0.20 0.03 -0.04 -0.04 7.74 7.90 1ln0B1 THR 11 H -0.23 0.87 0.36 -0.55 8.28 8.73 1ln0B1 THR 11 HA -0.06 0.06 0.36 -0.75 4.39 4.00 1ln0B1 THR 11 HB -0.07 -0.02 0.12 -0.04 4.32 4.31 1ln0B1 THR 11 HG23 -0.06 0.02 0.00 -0.04 1.22 1.14 1ln0B1 LEU 12 H -0.20 -0.02 -0.45 -0.55 8.37 7.15 1ln0B1 LEU 12 HA -0.11 0.19 0.69 -0.75 4.35 4.37 1ln0B1 LEU 12 HB2 -0.29 -0.07 0.05 -0.04 1.64 1.29 1ln0B1 LEU 12 HB3 -0.20 0.05 -0.00 -0.04 1.64 1.44 1ln0B1 LEU 12 HG -0.23 -0.06 -0.01 -0.04 1.64 1.30 1ln0B1 LEU 12 HD13 -0.33 0.02 -0.01 -0.04 0.93 0.58 1ln0B1 LEU 12 HD23 -0.11 0.02 -0.03 -0.04 0.89 0.73 1ln0B1 ASN 13 H -0.09 0.02 -0.01 -0.55 8.53 7.91 1ln0B1 ASN 13 HA -0.04 0.28 0.91 -0.75 4.76 5.15 1ln0B1 ASN 13 HB2 -0.02 0.05 0.15 -0.04 2.88 3.02 1ln0B1 ASN 13 HB3 -0.05 0.04 -0.05 -0.04 2.79 2.69 1ln0B1 ASN 13 HD21 0.14 0.00 -0.02 -0.04 7.03 7.11 1ln0B1 ASN 13 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1ln0B1 ASN 14 H -0.03 0.33 0.05 -0.55 8.53 8.34 1ln0B1 ASN 14 HA 0.01 0.05 0.28 -0.75 4.76 4.35 1ln0B1 ASN 14 HB2 -0.01 0.26 0.00 -0.04 2.88 3.10 1ln0B1 ASN 14 HB3 0.00 -0.05 0.12 -0.04 2.79 2.82 1ln0B1 ASN 14 HD21 -0.02 -0.00 -0.16 -0.04 7.03 6.81 1ln0B1 ASN 14 HD22 -0.01 0.08 -0.26 -0.04 7.74 7.50 1ln0B1 LYS 15 H 0.03 -0.06 -0.44 -0.55 8.42 7.39 1ln0B1 LYS 15 HA -0.04 0.20 0.55 -0.75 4.32 4.28 1ln0B1 LYS 15 HB2 0.00 -0.16 0.04 -0.04 1.87 1.71 1ln0B1 LYS 15 HB3 -0.50 0.01 0.05 -0.04 1.79 1.31 1ln0B1 LYS 15 HG2 -0.10 0.25 0.08 -0.04 1.46 1.64 1ln0B1 LYS 15 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1ln0B1 LYS 15 HD2 -0.02 -0.11 -0.06 -0.04 1.69 1.46 1ln0B1 LYS 15 HD3 -0.25 0.05 -0.15 -0.04 1.68 1.29 1ln0B1 LYS 15 HE2 -0.04 0.06 -0.01 -0.04 2.99 2.96 1ln0B1 LYS 15 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1ln0B1 VAL 16 H -0.01 0.24 0.29 -0.55 8.24 8.21 1ln0B1 VAL 16 HA 0.34 0.31 1.22 -0.75 4.13 5.25 1ln0B1 VAL 16 HB 0.14 -0.10 -0.07 -0.04 2.12 2.05 1ln0B1 VAL 16 HG13 0.08 0.05 -0.23 -0.04 0.97 0.84 1ln0B1 VAL 16 HG23 0.06 -0.01 -0.16 -0.04 0.95 0.80 1ln0B1 TYR 17 H 0.34 0.52 0.31 -0.55 8.29 8.91 1ln0B1 TYR 17 HA 0.17 0.05 0.84 -0.75 4.56 4.87 1ln0B1 TYR 17 HB2 0.19 0.01 0.00 -0.04 3.06 3.22 1ln0B1 TYR 17 HB3 0.11 -0.02 0.19 -0.04 2.98 3.21 1ln0B1 TYR 17 HD2 0.16 -0.02 -0.30 -0.04 7.15 6.94 1ln0B1 TYR 17 HE2 0.20 -0.04 -0.13 -0.04 6.85 6.84 1ln0B1 VAL 18 H -0.28 0.15 0.11 -0.55 8.24 7.66 1ln0B1 VAL 18 HA -0.12 0.31 1.04 -0.75 4.13 4.61 1ln0B1 VAL 18 HB -0.11 -0.07 0.07 -0.04 2.12 1.98 1ln0B1 VAL 18 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 1ln0B1 VAL 18 HG23 0.03 0.01 -0.19 -0.04 0.95 0.75 1ln0B1 GLY 19 H -0.63 0.62 0.33 -0.55 8.43 8.20 1ln0B1 GLY 19 HA2 -0.20 0.15 0.70 -0.51 4.01 4.15 1ln0B1 GLY 19 HA3 -0.35 0.02 0.24 -0.51 4.01 3.41 1ln0B1 SER 20 H 0.05 0.25 0.20 -0.55 8.46 8.41 1ln0B1 SER 20 HA 0.09 0.30 1.05 -0.75 4.49 5.18 1ln0B1 SER 20 HB2 0.02 0.01 -0.01 -0.04 3.95 3.93 1ln0B1 SER 20 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 1ln0B1 ALA 21 H 0.16 0.62 0.31 -0.55 8.40 8.95 1ln0B1 ALA 21 HA 0.18 0.13 0.63 -0.75 4.34 4.53 1ln0B1 ALA 21 HB3 -0.02 0.01 -0.18 -0.04 1.41 1.18 1ln0B1 LYS 22 H -0.25 0.17 0.17 -0.55 8.42 7.96 1ln0B1 LYS 22 HA -0.12 0.07 0.69 -0.75 4.32 4.21 1ln0B1 LYS 22 HB2 -0.27 0.01 0.09 -0.04 1.87 1.66 1ln0B1 LYS 22 HB3 -0.25 0.03 0.10 -0.04 1.79 1.64 1ln0B1 LYS 22 HG2 -1.64 -0.02 0.00 -0.04 1.46 -0.24 1ln0B1 LYS 22 HG3 -0.73 0.01 0.07 -0.04 1.46 0.77 1ln0B1 LYS 22 HD2 -0.31 0.01 0.05 -0.04 1.69 1.40 1ln0B1 LYS 22 HD3 -0.54 0.02 0.02 -0.04 1.68 1.15 1ln0B1 LYS 22 HE2 -0.24 0.01 0.02 -0.04 2.99 2.74 1ln0B1 LYS 22 HE3 -0.21 -0.01 0.02 -0.04 2.99 2.75 1ln0B1 ASP 23 H -0.25 0.02 -0.04 -0.55 8.40 7.59 1ln0B1 ASP 23 HA -0.29 0.41 0.80 -0.75 4.63 4.79 1ln0B1 ASP 23 HB2 -0.15 0.11 -0.11 -0.04 2.71 2.53 1ln0B1 ASP 23 HB3 -0.16 -0.06 0.12 -0.04 2.70 2.56 1ln0B1 PHE 24 H -0.53 0.63 0.12 -0.55 8.34 8.01 1ln0B1 PHE 24 HA -0.84 0.03 0.26 -0.75 4.62 3.32 1ln0B1 PHE 24 HB2 -0.65 -0.02 0.10 -0.04 3.15 2.53 1ln0B1 PHE 24 HB3 -1.97 0.02 -0.11 -0.04 3.06 0.95 1ln0B1 PHE 24 HD2 -0.20 -0.05 -0.13 -0.04 7.28 6.86 1ln0B1 PHE 24 HE2 0.14 0.11 -0.53 -0.04 7.38 7.06 1ln0B1 PHE 24 HZ 0.07 0.07 -0.50 -0.04 7.32 6.92 1ln0B1 GLU 25 H -0.32 0.17 -0.06 -0.55 8.60 7.84 1ln0B1 GLU 25 HA -0.12 0.09 0.36 -0.75 4.29 3.87 1ln0B1 GLU 25 HB2 -0.08 -0.04 0.05 -0.04 2.09 1.98 1ln0B1 GLU 25 HB3 0.00 0.07 -0.03 -0.04 1.99 1.99 1ln0B1 GLU 25 HG2 -0.09 -0.05 0.06 -0.04 2.34 2.22 1ln0B1 GLU 25 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1ln0B1 LYS 26 H -0.16 0.09 -0.27 -0.55 8.42 7.53 1ln0B1 LYS 26 HA -0.03 0.09 0.43 -0.75 4.32 4.06 1ln0B1 LYS 26 HB2 -0.11 0.04 0.09 -0.04 1.87 1.84 1ln0B1 LYS 26 HB3 -0.06 0.03 0.01 -0.04 1.79 1.73 1ln0B1 LYS 26 HG2 -0.04 0.05 0.01 -0.04 1.46 1.43 1ln0B1 LYS 26 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.30 1ln0B1 LYS 26 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 1ln0B1 LYS 26 HD3 -0.06 0.03 0.00 -0.04 1.68 1.61 1ln0B1 LYS 26 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1ln0B1 LYS 26 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.89 1ln0B1 ALA 27 H -0.24 0.52 -0.17 -0.55 8.40 7.97 1ln0B1 ALA 27 HA 0.05 0.04 0.48 -0.75 4.34 4.15 1ln0B1 ALA 27 HB3 -0.20 0.00 0.04 -0.04 1.41 1.21 1ln0B1 TRP 28 H -0.24 0.73 0.00 -0.55 7.97 7.92 1ln0B1 TRP 28 HA 0.03 -0.01 0.35 -0.75 4.62 4.23 1ln0B1 TRP 28 HB2 -0.01 0.09 0.08 -0.04 3.23 3.35 1ln0B1 TRP 28 HB3 0.03 -0.02 -0.02 -0.04 3.23 3.19 1ln0B1 TRP 28 HD1 -0.52 -0.04 -0.16 -0.04 7.22 6.45 1ln0B1 TRP 28 HE1 -0.78 -0.03 -0.17 -0.04 10.20 9.19 1ln0B1 TRP 28 HE3 -0.03 0.03 -0.10 -0.04 7.59 7.45 1ln0B1 TRP 28 HZ2 -0.21 -0.00 -0.37 -0.04 7.44 6.82 1ln0B1 TRP 28 HZ3 -0.04 0.04 -0.11 -0.04 7.13 6.98 1ln0B1 TRP 28 HH2 -0.19 0.00 -0.15 -0.04 7.19 6.80 1ln0B1 LYS 29 H 0.17 0.52 -0.22 -0.55 8.42 8.33 1ln0B1 LYS 29 HA 0.17 0.04 0.41 -0.75 4.32 4.19 1ln0B1 LYS 29 HB2 0.09 -0.00 0.08 -0.04 1.87 2.00 1ln0B1 LYS 29 HB3 0.06 0.07 0.15 -0.04 1.79 2.03 1ln0B1 LYS 29 HG2 0.04 0.01 -0.23 -0.04 1.46 1.25 1ln0B1 LYS 29 HG3 0.07 -0.04 -0.03 -0.04 1.46 1.42 1ln0B1 LYS 29 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1ln0B1 LYS 29 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 1ln0B1 LYS 29 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1ln0B1 LYS 29 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 1ln0B1 ARG 30 H 0.11 0.43 -0.25 -0.55 8.46 8.21 1ln0B1 ARG 30 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1ln0B1 ARG 30 HB2 0.02 0.04 0.15 -0.04 1.90 2.06 1ln0B1 ARG 30 HB3 0.09 0.14 0.23 -0.04 1.80 2.23 1ln0B1 ARG 30 HG2 -0.05 -0.02 0.00 -0.04 1.67 1.56 1ln0B1 ARG 30 HG3 -0.16 -0.03 -0.23 -0.04 1.67 1.22 1ln0B1 ARG 30 HD2 -0.06 -0.05 0.11 -0.04 3.22 3.18 1ln0B1 ARG 30 HD3 -0.04 0.01 0.03 -0.04 3.22 3.19 1ln0B1 HIS 31 H 0.31 0.61 -0.06 -0.55 8.41 8.73 1ln0B1 HIS 31 HA -0.06 -0.01 0.43 -0.75 4.63 4.23 1ln0B1 HIS 31 HB2 0.15 0.10 0.12 -0.04 3.26 3.59 1ln0B1 HIS 31 HB3 -0.08 -0.04 -0.04 -0.04 3.20 2.99 1ln0B1 HIS 31 HD2 0.11 0.25 0.04 -0.04 6.97 7.32 1ln0B1 HIS 31 HE1 0.21 -0.01 -0.04 -0.04 7.75 7.88 1ln0B1 PHE 32 H 0.32 0.59 -0.19 -0.55 8.34 8.50 1ln0B1 PHE 32 HA -0.17 0.01 0.54 -0.75 4.62 4.25 1ln0B1 PHE 32 HB2 0.02 0.17 0.12 -0.04 3.15 3.42 1ln0B1 PHE 32 HB3 -0.03 -0.00 0.01 -0.04 3.06 3.01 1ln0B1 PHE 32 HD2 0.00 0.10 0.01 -0.04 7.28 7.35 1ln0B1 PHE 32 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.25 1ln0B1 PHE 32 HZ 0.02 -0.05 -0.16 -0.04 7.32 7.09 1ln0B1 LYS 33 H 0.07 0.44 -0.28 -0.55 8.42 8.10 1ln0B1 LYS 33 HA 0.02 0.04 0.45 -0.75 4.32 4.08 1ln0B1 LYS 33 HB2 0.03 0.23 0.21 -0.04 1.87 2.30 1ln0B1 LYS 33 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 1ln0B1 LYS 33 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 1ln0B1 LYS 33 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1ln0B1 LYS 33 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1ln0B1 LYS 33 HD3 0.05 0.05 0.00 -0.04 1.68 1.74 1ln0B1 LYS 33 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1ln0B1 LYS 33 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1ln0B1 ASP 34 H -0.09 0.49 -0.18 -0.55 8.40 8.07 1ln0B1 ASP 34 HA -0.10 0.07 0.31 -0.75 4.63 4.15 1ln0B1 ASP 34 HB2 -0.21 0.11 0.10 -0.04 2.71 2.67 1ln0B1 ASP 34 HB3 -0.19 -0.06 -0.49 -0.04 2.70 1.93 1ln0B1 LEU 35 H -0.28 0.47 -0.19 -0.55 8.37 7.83 1ln0B1 LEU 35 HA -0.38 -0.08 0.40 -0.75 4.35 3.55 1ln0B1 LEU 35 HB2 -0.83 0.08 0.14 -0.04 1.64 0.99 1ln0B1 LEU 35 HB3 -1.84 0.03 -0.05 -0.04 1.64 -0.26 1ln0B1 LEU 35 HG -0.49 0.06 0.03 -0.04 1.64 1.20 1ln0B1 LEU 35 HD13 -1.38 -0.02 -0.12 -0.04 0.93 -0.63 1ln0B1 LEU 35 HD23 -0.66 -0.03 -0.11 -0.04 0.89 0.05 1ln0B1 GLU 36 H -0.22 0.55 -0.23 -0.55 8.60 8.16 1ln0B1 GLU 36 HA 0.09 0.03 0.37 -0.75 4.29 4.02 1ln0B1 GLU 36 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 1ln0B1 GLU 36 HB3 0.07 -0.05 0.07 -0.04 1.99 2.04 1ln0B1 GLU 36 HG2 0.20 -0.07 0.04 -0.04 2.34 2.47 1ln0B1 GLU 36 HG3 0.02 0.36 0.16 -0.04 2.34 2.84 1ln0B1 LYS 37 H -0.08 0.24 -0.54 -0.55 8.42 7.49 1ln0B1 LYS 37 HA 0.00 0.14 0.73 -0.75 4.32 4.44 1ln0B1 LYS 37 HB2 -0.02 0.00 0.03 -0.04 1.87 1.83 1ln0B1 LYS 37 HB3 -0.05 0.00 0.08 -0.04 1.79 1.78 1ln0B1 LYS 37 HG2 -0.02 0.00 0.02 -0.04 1.46 1.42 1ln0B1 LYS 37 HG3 -0.01 -0.01 0.09 -0.04 1.46 1.49 1ln0B1 LYS 37 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1ln0B1 LYS 37 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 1ln0B1 LYS 37 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.91 1ln0B1 LYS 37 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1ln0B1 GLY 38 H -0.07 0.37 -0.32 -0.55 8.43 7.86 1ln0B1 GLY 38 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1ln0B1 GLY 38 HA3 0.00 0.08 0.51 -0.51 4.01 4.10 1ln0B1 CYS 39 H -0.08 0.61 -0.09 -0.55 8.50 8.40 1ln0B1 CYS 39 HA -0.04 0.27 0.94 -0.75 4.58 4.99 1ln0B1 CYS 39 HB2 -0.07 -0.02 -0.02 -0.04 2.97 2.83 1ln0B1 CYS 39 HB3 -0.07 -0.07 0.12 -0.04 2.97 2.91 1ln0B1 HIS 40 H -0.04 0.12 -0.27 -0.55 8.41 7.68 1ln0B1 HIS 40 HA -0.21 0.04 0.39 -0.75 4.63 4.09 1ln0B1 HIS 40 HB2 -0.33 0.03 -0.06 -0.04 3.26 2.86 1ln0B1 HIS 40 HB3 -0.22 0.05 -0.03 -0.04 3.20 2.96 1ln0B1 HIS 40 HD2 -0.36 0.23 0.07 -0.04 6.97 6.86 1ln0B1 HIS 40 HE1 -0.62 0.04 -0.02 -0.04 7.75 7.11 1ln0B1 SER 41 H -0.77 0.10 0.14 -0.55 8.46 7.38 1ln0B1 SER 41 HA -0.09 0.14 0.30 -0.75 4.49 4.08 1ln0B1 SER 41 HB2 -0.03 0.02 0.07 -0.04 3.95 3.97 1ln0B1 SER 41 HB3 -0.20 0.04 0.13 -0.04 3.93 3.86 1ln0B1 SER 42 H 0.63 0.01 -0.41 -0.55 8.46 8.14 1ln0B1 SER 42 HA 0.16 0.22 0.94 -0.75 4.49 5.06 1ln0B1 SER 42 HB2 0.43 0.05 0.08 -0.04 3.95 4.47 1ln0B1 SER 42 HB3 0.17 -0.08 0.14 -0.04 3.93 4.12 1ln0B1 ILE 43 H 0.08 0.28 0.14 -0.55 8.25 8.20 1ln0B1 ILE 43 HA 0.03 0.13 0.38 -0.75 4.18 3.97 1ln0B1 ILE 43 HB 0.04 0.09 0.09 -0.04 1.89 2.06 1ln0B1 ILE 43 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.42 1ln0B1 ILE 43 HG13 0.03 0.02 0.08 -0.04 1.21 1.30 1ln0B1 ILE 43 HG23 0.06 0.01 0.00 -0.04 0.93 0.96 1ln0B1 ILE 43 HD13 0.03 0.02 0.00 -0.04 0.88 0.88 1ln0B1 LYS 44 H 0.12 0.10 -0.24 -0.55 8.42 7.84 1ln0B1 LYS 44 HA 0.13 0.12 0.45 -0.75 4.32 4.26 1ln0B1 LYS 44 HB2 0.23 0.07 0.09 -0.04 1.87 2.22 1ln0B1 LYS 44 HB3 0.29 0.09 0.00 -0.04 1.79 2.13 1ln0B1 LYS 44 HG2 0.11 0.03 0.01 -0.04 1.46 1.57 1ln0B1 LYS 44 HG3 0.10 -0.14 -0.00 -0.04 1.46 1.38 1ln0B1 LYS 44 HD2 0.07 -0.03 -0.00 -0.04 1.69 1.69 1ln0B1 LYS 44 HD3 0.12 -0.02 -0.12 -0.04 1.68 1.61 1ln0B1 LYS 44 HE2 0.11 -0.00 0.10 -0.04 2.99 3.16 1ln0B1 LYS 44 HE3 0.06 -0.07 0.03 -0.04 2.99 2.96 1ln0B1 LEU 45 H 0.05 0.12 -0.19 -0.55 8.37 7.79 1ln0B1 LEU 45 HA -0.60 0.09 0.40 -0.75 4.35 3.48 1ln0B1 LEU 45 HB2 -0.25 0.01 0.07 -0.04 1.64 1.43 1ln0B1 LEU 45 HB3 -0.54 0.06 0.08 -0.04 1.64 1.21 1ln0B1 LEU 45 HG -0.92 0.01 -0.20 -0.04 1.64 0.49 1ln0B1 LEU 45 HD13 -0.92 -0.00 -0.06 -0.04 0.93 -0.10 1ln0B1 LEU 45 HD23 -1.40 -0.02 -0.07 -0.04 0.89 -0.64 1ln0B1 GLN 46 H -0.10 0.54 -0.16 -0.55 8.47 8.20 1ln0B1 GLN 46 HA -0.15 -0.01 0.35 -0.75 4.36 3.80 1ln0B1 GLN 46 HB2 -0.04 0.01 0.02 -0.04 2.15 2.10 1ln0B1 GLN 46 HB3 -0.01 0.08 0.09 -0.04 2.02 2.15 1ln0B1 GLN 46 HG2 -0.01 0.18 -0.09 -0.04 2.40 2.44 1ln0B1 GLN 46 HG3 0.02 0.00 -0.18 -0.04 2.39 2.19 1ln0B1 GLN 46 HE21 -0.10 0.43 0.21 -0.04 6.97 7.47 1ln0B1 GLN 46 HE22 0.11 -0.03 0.06 -0.04 7.69 7.80 1ln0B1 ARG 47 H 0.01 0.57 -0.19 -0.55 8.46 8.30 1ln0B1 ARG 47 HA 0.03 0.04 0.46 -0.75 4.34 4.12 1ln0B1 ARG 47 HB2 0.06 0.10 0.16 -0.04 1.90 2.18 1ln0B1 ARG 47 HB3 0.03 -0.03 0.01 -0.04 1.80 1.77 1ln0B1 ARG 47 HG2 0.02 -0.03 0.04 -0.04 1.67 1.67 1ln0B1 ARG 47 HG3 0.03 0.03 0.08 -0.04 1.67 1.76 1ln0B1 ARG 47 HD2 0.04 0.01 -0.03 -0.04 3.22 3.19 1ln0B1 ARG 47 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 1ln0B1 SER 48 H 0.03 0.39 -0.34 -0.55 8.46 8.00 1ln0B1 SER 48 HA 0.10 0.02 0.42 -0.75 4.49 4.29 1ln0B1 SER 48 HB2 0.21 0.11 0.11 -0.04 3.95 4.34 1ln0B1 SER 48 HB3 -0.05 0.09 0.14 -0.04 3.93 4.07 1ln0B1 PHE 49 H 0.08 0.59 -0.11 -0.55 8.34 8.34 1ln0B1 PHE 49 HA 0.29 0.09 0.39 -0.75 4.62 4.63 1ln0B1 PHE 49 HB2 -0.39 -0.06 0.06 -0.04 3.15 2.71 1ln0B1 PHE 49 HB3 -0.16 0.13 0.16 -0.04 3.06 3.16 1ln0B1 PHE 49 HD2 -0.03 0.02 -0.16 -0.04 7.28 7.08 1ln0B1 PHE 49 HE2 0.13 0.02 -0.14 -0.04 7.38 7.35 1ln0B1 PHE 49 HZ 0.09 -0.00 -0.10 -0.04 7.32 7.26 1ln0B1 ASN 50 H 0.14 0.67 -0.06 -0.55 8.53 8.73 1ln0B1 ASN 50 HA 0.00 -0.00 0.37 -0.75 4.76 4.38 1ln0B1 ASN 50 HB2 0.02 0.06 0.17 -0.04 2.88 3.09 1ln0B1 ASN 50 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.71 1ln0B1 ASN 50 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.98 1ln0B1 ASN 50 HD22 0.03 -0.04 -0.02 -0.04 7.74 7.66 1ln0B1 LYS 51 H -0.09 0.45 -0.28 -0.55 8.42 7.95 1ln0B1 LYS 51 HA -0.13 0.05 0.57 -0.75 4.32 4.05 1ln0B1 LYS 51 HB2 -0.17 -0.02 0.11 -0.04 1.87 1.75 1ln0B1 LYS 51 HB3 -0.49 0.05 0.20 -0.04 1.79 1.50 1ln0B1 LYS 51 HG2 -0.57 0.00 -0.23 -0.04 1.46 0.62 1ln0B1 LYS 51 HG3 -0.17 -0.04 0.02 -0.04 1.46 1.24 1ln0B1 LYS 51 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.52 1ln0B1 LYS 51 HD3 -0.28 -0.01 -0.02 -0.04 1.68 1.33 1ln0B1 LYS 51 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1ln0B1 LYS 51 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.98 1ln0B1 HIS 52 H -0.19 0.70 0.13 -0.55 8.41 8.50 1ln0B1 HIS 52 HA -0.05 0.13 0.73 -0.75 4.63 4.68 1ln0B1 HIS 52 HB2 -0.04 0.06 0.02 -0.04 3.26 3.26 1ln0B1 HIS 52 HB3 -0.08 -0.10 0.07 -0.04 3.20 3.04 1ln0B1 HIS 52 HD2 0.09 -0.05 0.03 -0.04 6.97 7.00 1ln0B1 HIS 52 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1ln0B1 GLY 53 H -0.17 0.57 -0.09 -0.55 8.43 8.19 1ln0B1 GLY 53 HA2 -0.45 0.08 0.30 -0.51 4.01 3.44 1ln0B1 GLY 53 HA3 -0.14 0.07 0.58 -0.51 4.01 4.00 1ln0B1 ASN 54 H -0.08 0.16 0.10 -0.55 8.53 8.16 1ln0B1 ASN 54 HA 0.43 0.08 0.72 -0.75 4.76 5.23 1ln0B1 ASN 54 HB2 0.24 0.01 0.10 -0.04 2.88 3.19 1ln0B1 ASN 54 HB3 0.10 0.03 0.25 -0.04 2.79 3.12 1ln0B1 ASN 54 HD21 -0.11 -0.01 0.01 -0.04 7.03 6.88 1ln0B1 ASN 54 HD22 0.11 0.01 0.03 -0.04 7.74 7.85 1ln0B1 VAL 55 H -0.02 0.36 0.04 -0.55 8.24 8.07 1ln0B1 VAL 55 HA -0.09 0.22 0.77 -0.75 4.13 4.27 1ln0B1 VAL 55 HB -0.24 -0.11 0.14 -0.04 2.12 1.87 1ln0B1 VAL 55 HG13 -0.10 0.05 -0.21 -0.04 0.97 0.67 1ln0B1 VAL 55 HG23 -0.61 0.01 -0.10 -0.04 0.95 0.21 1ln0B1 PHE 56 H 0.32 0.07 -0.19 -0.55 8.34 7.99 1ln0B1 PHE 56 HA 0.05 0.44 1.08 -0.75 4.62 5.44 1ln0B1 PHE 56 HB2 0.45 -0.03 -0.04 -0.04 3.15 3.50 1ln0B1 PHE 56 HB3 0.19 -0.04 -0.17 -0.04 3.06 3.00 1ln0B1 PHE 56 HD2 0.16 -0.02 -0.25 -0.04 7.28 7.13 1ln0B1 PHE 56 HE2 -0.09 0.15 -0.09 -0.04 7.38 7.31 1ln0B1 PHE 56 HZ -0.05 -0.01 -0.23 -0.04 7.32 6.99 1ln0B1 GLU 57 H 0.10 0.55 0.32 -0.55 8.60 9.03 1ln0B1 GLU 57 HA -0.11 0.15 0.93 -0.75 4.29 4.50 1ln0B1 GLU 57 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.06 1ln0B1 GLU 57 HB3 -0.11 0.06 -0.02 -0.04 1.99 1.88 1ln0B1 GLU 57 HG2 -0.07 0.06 -0.12 -0.04 2.34 2.17 1ln0B1 GLU 57 HG3 -0.05 0.00 -0.25 -0.04 2.34 2.00 1ln0B1 CYS 58 H -0.40 0.16 0.16 -0.55 8.50 7.86 1ln0B1 CYS 58 HA -0.40 0.30 0.96 -0.75 4.58 4.69 1ln0B1 CYS 58 HB2 -1.55 -0.01 0.07 -0.04 2.97 1.44 1ln0B1 CYS 58 HB3 -2.90 -0.03 0.01 -0.04 2.97 0.01 1ln0B1 SER 59 H -0.22 0.47 0.34 -0.55 8.46 8.50 1ln0B1 SER 59 HA -0.15 0.04 0.51 -0.75 4.49 4.12 1ln0B1 SER 59 HB2 -0.08 0.03 0.05 -0.04 3.95 3.92 1ln0B1 SER 59 HB3 -0.14 0.12 -0.20 -0.04 3.93 3.66 1ln0B1 ILE 60 H -0.01 0.15 0.11 -0.55 8.25 7.96 1ln0B1 ILE 60 HA -0.14 0.03 0.62 -0.75 4.18 3.95 1ln0B1 ILE 60 HB -0.17 0.03 0.06 -0.04 1.89 1.77 1ln0B1 ILE 60 HG12 -1.98 -0.02 -0.12 -0.04 1.49 -0.67 1ln0B1 ILE 60 HG13 -0.18 -0.09 -0.02 -0.04 1.21 0.88 1ln0B1 ILE 60 HG23 -0.23 0.03 -0.27 -0.04 0.93 0.42 1ln0B1 ILE 60 HD13 -0.30 0.02 -0.04 -0.04 0.88 0.53 1ln0B1 LEU 61 H -0.15 0.59 0.45 -0.55 8.37 8.72 1ln0B1 LEU 61 HA -0.39 0.18 0.78 -0.75 4.35 4.16 1ln0B1 LEU 61 HB2 -0.72 0.01 -0.13 -0.04 1.64 0.77 1ln0B1 LEU 61 HB3 -1.94 -0.01 -0.07 -0.04 1.64 -0.42 1ln0B1 LEU 61 HG -0.29 -0.06 -0.26 -0.04 1.64 0.98 1ln0B1 LEU 61 HD13 -0.52 -0.00 -0.19 -0.04 0.93 0.18 1ln0B1 LEU 61 HD23 -0.50 0.02 -0.10 -0.04 0.89 0.28 1ln0B1 GLU 62 H -0.08 0.40 0.20 -0.55 8.60 8.58 1ln0B1 GLU 62 HA 0.08 0.12 0.55 -0.75 4.29 4.29 1ln0B1 GLU 62 HB2 0.39 0.16 -0.17 -0.04 2.09 2.42 1ln0B1 GLU 62 HB3 0.24 -0.15 0.03 -0.04 1.99 2.07 1ln0B1 GLU 62 HG2 0.17 0.02 -0.38 -0.04 2.34 2.12 1ln0B1 GLU 62 HG3 0.20 0.06 0.02 -0.04 2.34 2.59 1ln0B1 GLU 63 H 0.11 0.19 0.11 -0.55 8.60 8.47 1ln0B1 GLU 63 HA 0.29 0.24 0.87 -0.75 4.29 4.93 1ln0B1 GLU 63 HB2 0.10 -0.06 0.20 -0.04 2.09 2.29 1ln0B1 GLU 63 HB3 0.14 0.09 0.05 -0.04 1.99 2.23 1ln0B1 GLU 63 HG2 0.28 0.08 -0.00 -0.04 2.34 2.66 1ln0B1 GLU 63 HG3 0.08 -0.16 -0.05 -0.04 2.34 2.16 1ln0B1 ILE 64 H 0.13 0.41 0.23 -0.55 8.25 8.47 1ln0B1 ILE 64 HA 0.06 0.18 0.66 -0.75 4.18 4.33 1ln0B1 ILE 64 HB 0.03 0.03 -0.02 -0.04 1.89 1.89 1ln0B1 ILE 64 HG12 0.12 0.02 -0.16 -0.04 1.49 1.44 1ln0B1 ILE 64 HG13 0.04 -0.06 -0.12 -0.04 1.21 1.04 1ln0B1 ILE 64 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 1ln0B1 ILE 64 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 1ln0B1 PRO 65 HA 0.04 0.03 0.43 -0.51 4.44 4.43 1ln0B1 PRO 65 HB2 0.02 -0.05 0.00 -0.04 2.28 2.21 1ln0B1 PRO 65 HB3 0.03 0.05 0.04 -0.04 2.02 2.10 1ln0B1 PRO 65 HG2 0.02 0.06 0.07 -0.04 2.03 2.13 1ln0B1 PRO 65 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 1ln0B1 PRO 65 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 1ln0B1 PRO 65 HD3 0.03 0.21 0.18 -0.04 3.65 4.04 1ln0B1 TYR 66 H 0.12 0.15 0.13 -0.55 8.29 8.15 1ln0B1 TYR 66 HA -0.01 0.09 0.41 -0.75 4.56 4.30 1ln0B1 TYR 66 HB2 -0.06 0.04 0.18 -0.04 3.06 3.18 1ln0B1 TYR 66 HB3 -0.03 0.01 0.24 -0.04 2.98 3.15 1ln0B1 TYR 66 HD2 -0.05 0.09 -0.24 -0.04 7.15 6.91 1ln0B1 TYR 66 HE2 -0.00 -0.01 -0.24 -0.04 6.85 6.56 1ln0B1 GLU 67 H -0.11 0.58 0.20 -0.55 8.60 8.73 1ln0B1 GLU 67 HA 0.01 0.15 0.74 -0.75 4.29 4.44 1ln0B1 GLU 67 HB2 -0.01 0.09 -0.08 -0.04 2.09 2.05 1ln0B1 GLU 67 HB3 -0.04 -0.10 0.15 -0.04 1.99 1.96 1ln0B1 GLU 67 HG2 0.00 0.09 0.02 -0.04 2.34 2.41 1ln0B1 GLU 67 HG3 -0.01 0.07 0.00 -0.04 2.34 2.37 1ln0B1 LYS 68 H 0.01 0.26 0.09 -0.55 8.42 8.23 1ln0B1 LYS 68 HA -0.08 0.07 0.29 -0.75 4.32 3.84 1ln0B1 LYS 68 HB2 0.00 -0.05 0.14 -0.04 1.87 1.92 1ln0B1 LYS 68 HB3 0.00 0.07 0.01 -0.04 1.79 1.83 1ln0B1 LYS 68 HG2 0.08 0.02 0.05 -0.04 1.46 1.58 1ln0B1 LYS 68 HG3 0.05 0.01 0.12 -0.04 1.46 1.60 1ln0B1 LYS 68 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 1ln0B1 LYS 68 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 1ln0B1 LYS 68 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 1ln0B1 LYS 68 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1ln0B1 ASP 69 H -0.02 0.12 -0.09 -0.55 8.40 7.86 1ln0B1 ASP 69 HA -0.02 0.10 0.46 -0.75 4.63 4.41 1ln0B1 ASP 69 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.70 1ln0B1 ASP 69 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 1ln0B1 LEU 70 H -0.04 0.10 -0.14 -0.55 8.37 7.74 1ln0B1 LEU 70 HA -0.03 0.07 0.45 -0.75 4.35 4.09 1ln0B1 LEU 70 HB2 -0.03 -0.01 0.10 -0.04 1.64 1.66 1ln0B1 LEU 70 HB3 -0.05 0.06 0.14 -0.04 1.64 1.76 1ln0B1 LEU 70 HG -0.02 -0.01 -0.19 -0.04 1.64 1.39 1ln0B1 LEU 70 HD13 -0.03 -0.00 0.05 -0.04 0.93 0.91 1ln0B1 LEU 70 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 1ln0B1 ILE 71 H -0.12 0.75 -0.10 -0.55 8.25 8.24 1ln0B1 ILE 71 HA -0.08 0.03 0.35 -0.75 4.18 3.73 1ln0B1 ILE 71 HB -0.28 0.10 -0.01 -0.04 1.89 1.66 1ln0B1 ILE 71 HG12 -0.32 0.05 -0.01 -0.04 1.49 1.18 1ln0B1 ILE 71 HG13 -1.14 -0.06 -0.20 -0.04 1.21 -0.22 1ln0B1 ILE 71 HG23 -0.25 -0.01 -0.22 -0.04 0.93 0.41 1ln0B1 ILE 71 HD13 -0.21 0.02 -0.13 -0.04 0.88 0.51 1ln0B1 ILE 72 H -0.06 0.59 -0.05 -0.55 8.25 8.18 1ln0B1 ILE 72 HA -0.00 -0.03 0.37 -0.75 4.18 3.77 1ln0B1 ILE 72 HB -0.01 0.10 0.16 -0.04 1.89 2.09 1ln0B1 ILE 72 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.44 1ln0B1 ILE 72 HG13 -0.03 0.17 0.12 -0.04 1.21 1.43 1ln0B1 ILE 72 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.75 1ln0B1 ILE 72 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1ln0B1 GLU 73 H -0.01 0.51 -0.22 -0.55 8.60 8.33 1ln0B1 GLU 73 HA 0.02 0.01 0.41 -0.75 4.29 3.98 1ln0B1 GLU 73 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1ln0B1 GLU 73 HB3 -0.02 0.09 0.22 -0.04 1.99 2.25 1ln0B1 GLU 73 HG2 -0.04 0.00 -0.35 -0.04 2.34 1.91 1ln0B1 GLU 73 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.25 1ln0B1 ARG 74 H 0.03 0.69 0.01 -0.55 8.46 8.63 1ln0B1 ARG 74 HA 0.10 0.04 0.48 -0.75 4.34 4.19 1ln0B1 ARG 74 HB2 0.12 0.06 0.10 -0.04 1.90 2.13 1ln0B1 ARG 74 HB3 0.29 -0.04 0.03 -0.04 1.80 2.04 1ln0B1 ARG 74 HG2 -0.01 0.12 0.10 -0.04 1.67 1.84 1ln0B1 ARG 74 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.65 1ln0B1 ARG 74 HD2 -0.20 -0.04 -0.05 -0.04 3.22 2.89 1ln0B1 ARG 74 HD3 -0.18 0.01 -0.02 -0.04 3.22 2.99 1ln0B1 GLU 75 H 0.09 0.76 -0.16 -0.55 8.60 8.74 1ln0B1 GLU 75 HA 0.18 0.02 0.41 -0.75 4.29 4.15 1ln0B1 GLU 75 HB2 0.03 0.07 0.02 -0.04 2.09 2.17 1ln0B1 GLU 75 HB3 0.04 0.01 0.12 -0.04 1.99 2.11 1ln0B1 GLU 75 HG2 0.00 -0.03 -0.20 -0.04 2.34 2.07 1ln0B1 GLU 75 HG3 -0.01 -0.02 -0.16 -0.04 2.34 2.11 1ln0B1 ASN 76 H 0.07 0.67 -0.05 -0.55 8.53 8.68 1ln0B1 ASN 76 HA 0.03 -0.05 0.48 -0.75 4.76 4.47 1ln0B1 ASN 76 HB2 0.04 0.22 0.18 -0.04 2.88 3.29 1ln0B1 ASN 76 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 1ln0B1 ASN 76 HD21 0.01 -0.12 -0.00 -0.04 7.03 6.88 1ln0B1 ASN 76 HD22 0.02 0.12 -0.02 -0.04 7.74 7.81 1ln0B1 PHE 77 H 0.18 0.38 -0.36 -0.55 8.34 7.99 1ln0B1 PHE 77 HA -0.11 0.02 0.43 -0.75 4.62 4.20 1ln0B1 PHE 77 HB2 -0.13 0.06 0.12 -0.04 3.15 3.16 1ln0B1 PHE 77 HB3 -0.16 0.13 0.26 -0.04 3.06 3.25 1ln0B1 PHE 77 HD2 -0.76 0.01 -0.03 -0.04 7.28 6.46 1ln0B1 PHE 77 HE2 -0.79 0.01 -0.04 -0.04 7.38 6.53 1ln0B1 PHE 77 HZ -0.37 0.02 -0.03 -0.04 7.32 6.90 1ln0B1 TRP 78 H 0.29 0.65 -0.04 -0.55 7.97 8.31 1ln0B1 TRP 78 HA -0.21 0.04 0.37 -0.75 4.62 4.07 1ln0B1 TRP 78 HB2 0.03 0.10 0.14 -0.04 3.23 3.45 1ln0B1 TRP 78 HB3 -0.01 -0.04 -0.03 -0.04 3.23 3.11 1ln0B1 TRP 78 HD1 0.16 0.13 -0.01 -0.04 7.22 7.46 1ln0B1 TRP 78 HE1 0.15 -0.03 -0.08 -0.04 10.20 10.19 1ln0B1 TRP 78 HE3 -0.02 -0.04 -0.02 -0.04 7.59 7.47 1ln0B1 TRP 78 HZ2 0.14 0.04 -0.04 -0.04 7.44 7.54 1ln0B1 TRP 78 HZ3 0.03 0.03 -0.05 -0.04 7.13 7.10 1ln0B1 TRP 78 HH2 0.10 0.02 -0.01 -0.04 7.19 7.26 1ln0B1 ILE 79 H 0.09 0.46 -0.30 -0.55 8.25 7.95 1ln0B1 ILE 79 HA 0.02 -0.03 0.37 -0.75 4.18 3.78 1ln0B1 ILE 79 HB -0.00 0.11 0.16 -0.04 1.89 2.11 1ln0B1 ILE 79 HG12 -0.05 -0.09 0.01 -0.04 1.49 1.32 1ln0B1 ILE 79 HG13 0.02 0.25 0.06 -0.04 1.21 1.50 1ln0B1 ILE 79 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.64 1ln0B1 ILE 79 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 1ln0B1 LYS 80 H -0.09 0.59 -0.12 -0.55 8.42 8.24 1ln0B1 LYS 80 HA -0.07 -0.04 0.46 -0.75 4.32 3.91 1ln0B1 LYS 80 HB2 -0.08 -0.02 0.14 -0.04 1.87 1.87 1ln0B1 LYS 80 HB3 -0.20 0.15 0.21 -0.04 1.79 1.91 1ln0B1 LYS 80 HG2 -0.14 0.04 -0.19 -0.04 1.46 1.13 1ln0B1 LYS 80 HG3 -0.08 -0.05 0.05 -0.04 1.46 1.34 1ln0B1 LYS 80 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.57 1ln0B1 LYS 80 HD3 -0.09 0.02 0.00 -0.04 1.68 1.57 1ln0B1 LYS 80 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 1ln0B1 LYS 80 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1ln0B1 GLU 81 H -0.38 0.64 0.01 -0.55 8.60 8.32 1ln0B1 GLU 81 HA -0.24 0.04 0.42 -0.75 4.29 3.75 1ln0B1 GLU 81 HB2 -0.63 0.01 0.10 -0.04 2.09 1.53 1ln0B1 GLU 81 HB3 -0.35 -0.01 -0.02 -0.04 1.99 1.58 1ln0B1 GLU 81 HG2 -1.16 0.05 0.05 -0.04 2.34 1.23 1ln0B1 GLU 81 HG3 -1.38 -0.04 -0.03 -0.04 2.34 0.85 1ln0B1 LEU 82 H -0.02 0.49 -0.28 -0.55 8.37 8.01 1ln0B1 LEU 82 HA 0.03 0.19 0.78 -0.75 4.35 4.60 1ln0B1 LEU 82 HB2 0.08 -0.01 0.04 -0.04 1.64 1.71 1ln0B1 LEU 82 HB3 0.06 -0.02 0.08 -0.04 1.64 1.72 1ln0B1 LEU 82 HG 0.37 0.01 -0.05 -0.04 1.64 1.93 1ln0B1 LEU 82 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.91 1ln0B1 LEU 82 HD23 0.18 0.03 -0.08 -0.04 0.89 0.98 1ln0B1 ASN 83 H -0.05 0.27 -0.44 -0.55 8.53 7.76 1ln0B1 ASN 83 HA -0.04 -0.03 0.38 -0.75 4.76 4.32 1ln0B1 ASN 83 HB2 -0.03 0.09 -0.17 -0.04 2.88 2.73 1ln0B1 ASN 83 HB3 -0.03 0.18 0.04 -0.04 2.79 2.94 1ln0B1 ASN 83 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.96 1ln0B1 ASN 83 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 1ln0B1 SER 84 H -0.02 0.43 -0.13 -0.55 8.46 8.20 1ln0B1 SER 84 HA -0.04 0.22 0.29 -0.75 4.49 4.20 1ln0B1 SER 84 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.00 1ln0B1 SER 84 HB3 0.01 0.09 -0.05 -0.04 3.93 3.93 1ln0B1 LYS 85 H -0.03 0.05 -0.47 -0.55 8.42 7.42 1ln0B1 LYS 85 HA -0.01 0.24 0.60 -0.75 4.32 4.40 1ln0B1 LYS 85 HB2 -0.02 -0.06 -0.06 -0.04 1.87 1.69 1ln0B1 LYS 85 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 1ln0B1 LYS 85 HG2 0.00 0.11 -0.22 -0.04 1.46 1.31 1ln0B1 LYS 85 HG3 -0.00 -0.07 -0.26 -0.04 1.46 1.09 1ln0B1 LYS 85 HD2 -0.01 -0.04 -0.18 -0.04 1.69 1.41 1ln0B1 LYS 85 HD3 -0.01 0.03 -0.12 -0.04 1.68 1.55 1ln0B1 LYS 85 HE2 0.01 0.11 -0.19 -0.04 2.99 2.88 1ln0B1 LYS 85 HE3 0.01 -0.22 -0.30 -0.04 2.99 2.44 1ln0B1 ILE 86 H -0.02 0.01 -0.01 -0.55 8.25 7.68 1ln0B1 ILE 86 HA -0.01 0.11 0.43 -0.75 4.18 3.96 1ln0B1 ILE 86 HB -0.02 0.00 0.11 -0.04 1.89 1.94 1ln0B1 ILE 86 HG12 -0.01 0.03 0.01 -0.04 1.49 1.49 1ln0B1 ILE 86 HG13 -0.01 -0.11 0.04 -0.04 1.21 1.08 1ln0B1 ILE 86 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.80 1ln0B1 ILE 86 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85 1ln0B1 ASN 87 H -0.04 0.40 -0.04 -0.55 8.53 8.31 1ln0B1 ASN 87 HA -0.06 0.20 0.89 -0.75 4.76 5.04 1ln0B1 ASN 87 HB2 -0.03 -0.08 -0.02 -0.04 2.88 2.70 1ln0B1 ASN 87 HB3 -0.04 0.14 0.16 -0.04 2.79 3.01 1ln0B1 ASN 87 HD21 -0.03 -0.01 0.06 -0.04 7.03 7.00 1ln0B1 ASN 87 HD22 -0.03 0.05 0.06 -0.04 7.74 7.78 1ln0B1 GLY 88 H -0.08 0.26 -0.60 -0.55 8.43 7.46 1ln0B1 GLY 88 HA2 -0.34 0.04 0.83 -0.51 4.01 4.03 1ln0B1 GLY 88 HA3 -0.12 -0.06 0.50 -0.51 4.01 3.83 1ln0B1 TYR 89 H 0.02 0.54 0.33 -0.55 8.29 8.63 1ln0B1 TYR 89 HA 0.11 0.22 0.78 -0.75 4.56 4.92 1ln0B1 TYR 89 HB2 0.28 -0.04 -0.03 -0.04 3.06 3.23 1ln0B1 TYR 89 HB3 0.14 -0.21 0.04 -0.04 2.98 2.91 1ln0B1 TYR 89 HD2 0.15 -0.04 -0.47 -0.04 7.15 6.74 1ln0B1 TYR 89 HE2 0.21 0.09 -0.20 -0.04 6.85 6.91 1ln0B1 ASN 90 H 0.05 0.50 0.15 -0.55 8.53 8.68 1ln0B1 ASN 90 HA 0.08 -0.01 0.64 -0.75 4.76 4.71 1ln0B1 ASN 90 HB2 -0.04 0.09 -0.11 -0.04 2.88 2.78 1ln0B1 ASN 90 HB3 -0.05 0.01 0.05 -0.04 2.79 2.76 1ln0B1 ASN 90 HD21 -0.86 0.48 0.17 -0.04 7.03 6.78 1ln0B1 ASN 90 HD22 -0.36 -0.04 0.10 -0.04 7.74 7.41 1ln0B1 ILE 91 H 0.10 0.09 0.20 -0.55 8.25 8.09 1ln0B1 ILE 91 HA 0.06 0.30 0.91 -0.75 4.18 4.70 1ln0B1 ILE 91 HB 0.07 0.02 0.21 -0.04 1.89 2.14 1ln0B1 ILE 91 HG12 0.15 -0.07 0.09 -0.04 1.49 1.62 1ln0B1 ILE 91 HG13 0.08 0.04 -0.18 -0.04 1.21 1.10 1ln0B1 ILE 91 HG23 0.12 0.02 0.00 -0.04 0.93 1.03 1ln0B1 ILE 91 HD13 0.09 -0.02 0.08 -0.04 0.88 0.99 1ln0B1 ALA 92 H 0.02 0.18 0.04 -0.55 8.40 8.09 1ln0B1 ALA 92 HA 0.02 0.06 0.32 -0.75 4.34 3.98 1ln0B1 ALA 92 HB3 0.03 0.06 0.04 -0.04 1.41 1.51 1ln0B1 ASP 93 H 0.01 0.13 0.12 -0.55 8.40 8.12 1ln0B1 ASP 93 HA 0.00 0.07 0.50 -0.75 4.63 4.45 1ln0B1 ASP 93 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1ln0B1 ASP 93 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 1ln0B1 ALA 94 H 0.01 0.11 0.03 -0.55 8.40 8.00 1ln0B1 ALA 94 HA 0.02 0.12 0.12 -0.75 4.34 3.84 1ln0B1 ALA 94 HB3 0.02 0.01 0.05 -0.04 1.41 1.44