============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 10.040 1.132 20.661 -99.200 -91.000 PHE 29 1.000 1.643 -7.274 27.974 -99.200 -91.000 HIS 35 0.900 16.988 -3.275 14.584 -99.200 -91.000 HIS 46 0.900 15.520 1.201 17.700 -99.200 -91.000 TRP 48 1.040 8.570 -2.289 25.576 -99.200 -91.000 TRP6 48 1.020 8.054 -3.204 27.683 -99.200 -91.000 TYR 72 0.840 23.930 3.082 24.322 -99.200 -91.000 HIS 83 0.900 16.497 -5.123 31.191 -99.200 -91.000 PHE 97 1.000 5.758 -6.292 31.864 -99.200 -91.000 TYR 108 0.840 3.197 1.426 36.082 -99.200 -91.000 PHE 110 1.000 5.377 1.622 24.479 -99.200 -91.000 PHE 111 1.000 11.911 4.439 29.121 -99.200 -91.000 HIS 117 0.900 17.847 4.967 19.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3in0B1 ALA 1 HA -0.04 -0.06 0.16 -0.75 4.34 3.64 3in0B1 ALA 1 HB3 -0.09 -0.06 0.03 -0.04 1.41 1.26 3in0B1 GLU 2 H -0.06 0.09 0.07 -0.55 8.60 8.16 3in0B1 GLU 2 HA -0.02 0.07 0.72 -0.75 4.29 4.30 3in0B1 GLU 2 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 3in0B1 GLU 2 HB3 -0.05 -0.01 0.17 -0.04 1.99 2.06 3in0B1 GLU 2 HG2 -0.06 0.02 -0.13 -0.04 2.34 2.12 3in0B1 GLU 2 HG3 -0.03 -0.01 -0.19 -0.04 2.34 2.06 3in0B1 CYS 3 H 0.02 0.16 0.26 -0.55 8.50 8.40 3in0B1 CYS 3 HA 0.18 -0.04 0.43 -0.75 4.58 4.39 3in0B1 CYS 3 HB2 -0.10 0.14 0.04 -0.04 2.97 3.01 3in0B1 CYS 3 HB3 -0.05 0.31 0.43 -0.04 2.97 3.62 3in0B1 SER 4 H -0.21 0.38 -0.43 -0.55 8.46 7.65 3in0B1 SER 4 HA -0.93 0.20 0.70 -0.75 4.49 3.71 3in0B1 SER 4 HB2 -0.32 -0.06 -0.04 -0.04 3.95 3.49 3in0B1 SER 4 HB3 -0.30 0.11 -0.30 -0.04 3.93 3.41 3in0B1 VAL 5 H -0.54 0.58 0.28 -0.55 8.24 8.02 3in0B1 VAL 5 HA -0.15 0.21 0.86 -0.75 4.13 4.30 3in0B1 VAL 5 HB 0.14 -0.01 -0.17 -0.04 2.12 2.03 3in0B1 VAL 5 HG13 -0.28 0.01 -0.08 -0.04 0.97 0.59 3in0B1 VAL 5 HG23 -0.10 0.03 -0.09 -0.04 0.95 0.75 3in0B1 ASP 6 H -0.13 0.21 0.15 -0.55 8.40 8.09 3in0B1 ASP 6 HA -0.17 0.28 1.06 -0.75 4.63 5.05 3in0B1 ASP 6 HB2 -0.07 -0.02 -0.04 -0.04 2.71 2.54 3in0B1 ASP 6 HB3 -0.08 0.02 0.06 -0.04 2.70 2.65 3in0B1 ILE 7 H -0.14 1.00 0.48 -0.55 8.25 9.04 3in0B1 ILE 7 HA -0.08 0.13 0.92 -0.75 4.18 4.39 3in0B1 ILE 7 HB -0.30 0.01 -0.33 -0.04 1.89 1.23 3in0B1 ILE 7 HG12 -0.14 0.05 -0.18 -0.04 1.49 1.17 3in0B1 ILE 7 HG13 -0.18 -0.03 -0.09 -0.04 1.21 0.87 3in0B1 ILE 7 HG23 -0.27 0.02 -0.21 -0.04 0.93 0.42 3in0B1 ILE 7 HD13 -0.81 0.01 -0.22 -0.04 0.88 -0.19 3in0B1 GLN 8 H 0.03 0.06 0.20 -0.55 8.47 8.22 3in0B1 GLN 8 HA 0.07 0.30 0.97 -0.75 4.36 4.95 3in0B1 GLN 8 HB2 0.07 -0.16 0.20 -0.04 2.15 2.23 3in0B1 GLN 8 HB3 0.08 0.05 -0.09 -0.04 2.02 2.02 3in0B1 GLN 8 HG2 0.05 0.07 -0.04 -0.04 2.40 2.44 3in0B1 GLN 8 HG3 0.03 -0.01 -0.08 -0.04 2.39 2.30 3in0B1 GLN 8 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 3in0B1 GLN 8 HE22 0.05 0.02 -0.04 -0.04 7.69 7.67 3in0B1 GLY 9 H 0.12 0.75 0.37 -0.55 8.43 9.13 3in0B1 GLY 9 HA2 0.14 0.46 0.99 -0.51 4.01 5.09 3in0B1 GLY 9 HA3 0.20 -0.02 0.33 -0.51 4.01 4.01 3in0B1 ASN 10 H 0.05 0.27 0.13 -0.55 8.53 8.43 3in0B1 ASN 10 HA 0.02 0.50 1.12 -0.75 4.76 5.65 3in0B1 ASN 10 HB2 0.08 -0.15 0.09 -0.04 2.88 2.86 3in0B1 ASN 10 HB3 0.07 0.04 -0.16 -0.04 2.79 2.69 3in0B1 ASN 10 HD21 0.03 0.04 -0.10 -0.04 7.03 6.96 3in0B1 ASN 10 HD22 0.05 0.03 -0.09 -0.04 7.74 7.69 3in0B1 ASP 11 H 0.08 0.09 0.09 -0.55 8.40 8.11 3in0B1 ASP 11 HA 0.08 0.21 0.42 -0.75 4.63 4.59 3in0B1 ASP 11 HB2 0.05 -0.09 0.14 -0.04 2.71 2.77 3in0B1 ASP 11 HB3 0.04 0.03 -0.04 -0.04 2.70 2.68 3in0B1 GLN 12 H 0.03 0.02 -0.18 -0.55 8.47 7.79 3in0B1 GLN 12 HA -0.01 0.30 0.87 -0.75 4.36 4.77 3in0B1 GLN 12 HB2 0.00 -0.07 0.02 -0.04 2.15 2.06 3in0B1 GLN 12 HB3 -0.02 0.06 0.13 -0.04 2.02 2.15 3in0B1 GLN 12 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.33 3in0B1 GLN 12 HG3 -0.00 0.08 -0.04 -0.04 2.39 2.39 3in0B1 GLN 12 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3in0B1 GLN 12 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 3in0B1 MET 13 H 0.08 0.30 -0.56 -0.55 8.47 7.74 3in0B1 MET 13 HA 0.02 0.09 0.21 -0.75 4.52 4.08 3in0B1 MET 13 HB2 -0.20 0.01 -0.21 -0.04 2.15 1.71 3in0B1 MET 13 HB3 -0.15 0.26 -0.05 -0.04 2.03 2.05 3in0B1 MET 13 HG2 -0.29 -0.04 0.21 -0.04 2.63 2.47 3in0B1 MET 13 HG3 -0.71 -0.01 0.04 -0.04 2.56 1.84 3in0B1 MET 13 HE3 -0.09 -0.01 0.09 -0.04 2.10 2.05 3in0B1 GLN 14 H -0.08 -0.02 -0.11 -0.55 8.47 7.71 3in0B1 GLN 14 HA -0.24 0.32 0.84 -0.75 4.36 4.53 3in0B1 GLN 14 HB2 0.00 0.05 -0.12 -0.04 2.15 2.04 3in0B1 GLN 14 HB3 -0.05 0.15 -0.08 -0.04 2.02 2.00 3in0B1 GLN 14 HG2 -0.03 0.15 -0.49 -0.04 2.40 1.99 3in0B1 GLN 14 HG3 -0.00 -0.23 -0.20 -0.04 2.39 1.92 3in0B1 GLN 14 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.85 3in0B1 GLN 14 HE22 -0.00 0.10 -0.08 -0.04 7.69 7.67 3in0B1 PHE 15 H 0.06 0.31 0.19 -0.55 8.34 8.36 3in0B1 PHE 15 HA 0.02 0.68 1.01 -0.75 4.62 5.58 3in0B1 PHE 15 HB2 0.10 0.10 0.20 -0.04 3.15 3.51 3in0B1 PHE 15 HB3 0.19 -0.05 0.03 -0.04 3.06 3.19 3in0B1 PHE 15 HD2 0.12 0.15 -0.11 -0.04 7.28 7.40 3in0B1 PHE 15 HE2 0.12 0.00 -0.23 -0.04 7.38 7.23 3in0B1 PHE 15 HZ 0.17 0.28 -0.07 -0.04 7.32 7.65 3in0B1 ASN 16 H 0.17 0.32 0.30 -0.55 8.53 8.77 3in0B1 ASN 16 HA 0.09 0.09 0.44 -0.75 4.76 4.63 3in0B1 ASN 16 HB2 0.05 0.02 0.22 -0.04 2.88 3.13 3in0B1 ASN 16 HB3 0.07 -0.01 0.16 -0.04 2.79 2.97 3in0B1 ASN 16 HD21 -0.01 0.16 -0.02 -0.04 7.03 7.12 3in0B1 ASN 16 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 3in0B1 THR 17 H 0.21 0.26 -0.71 -0.55 8.28 7.50 3in0B1 THR 17 HA 0.11 0.07 0.36 -0.75 4.39 4.18 3in0B1 THR 17 HB 0.04 0.15 0.12 -0.04 4.32 4.59 3in0B1 THR 17 HG23 -0.03 -0.02 -0.23 -0.04 1.22 0.89 3in0B1 ASN 18 H 0.17 0.07 0.18 -0.55 8.53 8.40 3in0B1 ASN 18 HA 0.32 0.34 1.01 -0.75 4.76 5.68 3in0B1 ASN 18 HB2 0.09 0.08 0.20 -0.04 2.88 3.22 3in0B1 ASN 18 HB3 0.12 0.00 -0.02 -0.04 2.79 2.86 3in0B1 ASN 18 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.00 3in0B1 ASN 18 HD22 0.05 0.04 0.04 -0.04 7.74 7.82 3in0B1 ALA 19 H 0.21 0.09 0.10 -0.55 8.40 8.25 3in0B1 ALA 19 HA 0.36 0.27 0.96 -0.75 4.34 5.17 3in0B1 ALA 19 HB3 0.12 0.01 -0.02 -0.04 1.41 1.48 3in0B1 ILE 20 H 0.30 0.64 0.28 -0.55 8.25 8.92 3in0B1 ILE 20 HA 0.01 0.22 0.99 -0.75 4.18 4.64 3in0B1 ILE 20 HB 0.08 -0.02 0.01 -0.04 1.89 1.92 3in0B1 ILE 20 HG12 -0.25 0.05 -0.19 -0.04 1.49 1.05 3in0B1 ILE 20 HG13 -0.66 -0.02 -0.38 -0.04 1.21 0.11 3in0B1 ILE 20 HG23 -0.08 -0.02 -0.33 -0.04 0.93 0.45 3in0B1 ILE 20 HD13 -0.33 0.00 -0.25 -0.04 0.88 0.26 3in0B1 THR 21 H -0.01 0.28 0.12 -0.55 8.28 8.11 3in0B1 THR 21 HA -0.02 0.15 0.96 -0.75 4.39 4.73 3in0B1 THR 21 HB 0.01 0.02 0.06 -0.04 4.32 4.38 3in0B1 THR 21 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 3in0B1 VAL 22 H -0.10 0.38 0.02 -0.55 8.24 7.99 3in0B1 VAL 22 HA -0.36 0.18 0.86 -0.75 4.13 4.05 3in0B1 VAL 22 HB -0.15 -0.06 -0.12 -0.04 2.12 1.76 3in0B1 VAL 22 HG13 -0.19 0.03 -0.29 -0.04 0.97 0.48 3in0B1 VAL 22 HG23 -0.85 0.00 -0.28 -0.04 0.95 -0.22 3in0B1 ASP 23 H -0.01 0.18 0.16 -0.55 8.40 8.18 3in0B1 ASP 23 HA -0.00 0.07 0.60 -0.75 4.63 4.54 3in0B1 ASP 23 HB2 0.02 0.10 0.18 -0.04 2.71 2.98 3in0B1 ASP 23 HB3 0.03 -0.05 0.22 -0.04 2.70 2.85 3in0B1 LYS 24 H 0.00 0.29 0.14 -0.55 8.42 8.31 3in0B1 LYS 24 HA 0.01 0.19 0.40 -0.75 4.32 4.16 3in0B1 LYS 24 HB2 0.01 0.05 0.08 -0.04 1.87 1.98 3in0B1 LYS 24 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.72 3in0B1 LYS 24 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 3in0B1 LYS 24 HG3 0.02 0.04 -0.15 -0.04 1.46 1.33 3in0B1 LYS 24 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 3in0B1 LYS 24 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 3in0B1 LYS 24 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3in0B1 LYS 24 HE3 0.02 0.02 -0.01 -0.04 2.99 2.99 3in0B1 SER 25 H 0.01 -0.06 -0.37 -0.55 8.46 7.49 3in0B1 SER 25 HA 0.00 0.12 0.48 -0.75 4.49 4.33 3in0B1 SER 25 HB2 0.00 -0.08 0.03 -0.04 3.95 3.86 3in0B1 SER 25 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 3in0B1 CYS 26 H 0.01 -0.01 -0.26 -0.55 8.50 7.69 3in0B1 CYS 26 HA -0.00 -0.05 0.43 -0.75 4.58 4.20 3in0B1 CYS 26 HB2 0.02 0.39 0.15 -0.04 2.97 3.50 3in0B1 CYS 26 HB3 0.04 0.17 -0.04 -0.04 2.97 3.10 3in0B1 LYS 27 H -0.01 0.12 0.27 -0.55 8.42 8.24 3in0B1 LYS 27 HA -0.01 0.12 0.56 -0.75 4.32 4.24 3in0B1 LYS 27 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.98 3in0B1 LYS 27 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 3in0B1 LYS 27 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 3in0B1 LYS 27 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.48 3in0B1 LYS 27 HD2 0.00 0.07 -0.01 -0.04 1.69 1.71 3in0B1 LYS 27 HD3 -0.01 0.08 0.12 -0.04 1.68 1.83 3in0B1 LYS 27 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 3in0B1 LYS 27 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 3in0B1 GLN 28 H -0.04 0.13 -0.04 -0.55 8.47 7.97 3in0B1 GLN 28 HA -0.10 0.21 0.90 -0.75 4.36 4.61 3in0B1 GLN 28 HB2 -0.06 -0.07 -0.06 -0.04 2.15 1.92 3in0B1 GLN 28 HB3 -0.11 0.04 -0.13 -0.04 2.02 1.78 3in0B1 GLN 28 HG2 -0.05 -0.00 -0.15 -0.04 2.40 2.15 3in0B1 GLN 28 HG3 -0.06 0.04 -0.25 -0.04 2.39 2.08 3in0B1 GLN 28 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 3in0B1 GLN 28 HE22 -0.01 -0.01 -0.09 -0.04 7.69 7.54 3in0B1 PHE 29 H -0.40 0.44 0.24 -0.55 8.34 8.07 3in0B1 PHE 29 HA -0.30 0.36 0.96 -0.75 4.62 4.89 3in0B1 PHE 29 HB2 -0.38 0.01 -0.18 -0.04 3.15 2.56 3in0B1 PHE 29 HB3 -1.25 -0.02 -0.04 -0.04 3.06 1.71 3in0B1 PHE 29 HD2 -0.20 -0.04 -0.21 -0.04 7.28 6.79 3in0B1 PHE 29 HE2 -0.16 -0.01 -0.17 -0.04 7.38 7.00 3in0B1 PHE 29 HZ -0.14 0.03 -0.24 -0.04 7.32 6.94 3in0B1 THR 30 H -0.89 0.61 0.28 -0.55 8.28 7.73 3in0B1 THR 30 HA -0.31 0.33 1.29 -0.75 4.39 4.95 3in0B1 THR 30 HB -0.37 0.05 0.14 -0.04 4.32 4.10 3in0B1 THR 30 HG23 -0.22 -0.02 -0.29 -0.04 1.22 0.64 3in0B1 VAL 31 H -0.25 0.95 0.39 -0.55 8.24 8.78 3in0B1 VAL 31 HA -0.49 0.28 1.05 -0.75 4.13 4.22 3in0B1 VAL 31 HB -0.58 -0.02 0.07 -0.04 2.12 1.56 3in0B1 VAL 31 HG13 -0.95 -0.01 -0.24 -0.04 0.97 -0.27 3in0B1 VAL 31 HG23 -1.22 -0.01 -0.26 -0.04 0.95 -0.58 3in0B1 ASN 32 H -0.28 0.73 0.28 -0.55 8.53 8.71 3in0B1 ASN 32 HA -0.13 0.13 1.11 -0.75 4.76 5.11 3in0B1 ASN 32 HB2 -0.13 -0.07 0.12 -0.04 2.88 2.76 3in0B1 ASN 32 HB3 -0.09 0.03 -0.01 -0.04 2.79 2.68 3in0B1 ASN 32 HD21 -0.21 0.00 -0.20 -0.04 7.03 6.58 3in0B1 ASN 32 HD22 -0.21 0.07 -0.31 -0.04 7.74 7.25 3in0B1 LEU 33 H -0.06 0.90 0.47 -0.55 8.37 9.13 3in0B1 LEU 33 HA -0.05 0.30 1.10 -0.75 4.35 4.94 3in0B1 LEU 33 HB2 -0.04 -0.08 -0.12 -0.04 1.64 1.36 3in0B1 LEU 33 HB3 0.05 0.04 0.13 -0.04 1.64 1.82 3in0B1 LEU 33 HG 0.12 0.10 -0.26 -0.04 1.64 1.56 3in0B1 LEU 33 HD13 0.15 -0.01 -0.33 -0.04 0.93 0.70 3in0B1 LEU 33 HD23 0.22 -0.05 -0.29 -0.04 0.89 0.74 3in0B1 SER 34 H 0.04 0.62 0.44 -0.55 8.46 9.02 3in0B1 SER 34 HA 0.09 0.21 0.98 -0.75 4.49 5.01 3in0B1 SER 34 HB2 0.06 0.08 0.05 -0.04 3.95 4.09 3in0B1 SER 34 HB3 0.02 -0.06 -0.15 -0.04 3.93 3.70 3in0B1 HIS 35 H 0.18 0.53 0.10 -0.55 8.41 8.68 3in0B1 HIS 35 HA 0.13 0.42 1.00 -0.75 4.63 5.43 3in0B1 HIS 35 HB2 0.10 -0.08 -0.19 -0.04 3.26 3.05 3in0B1 HIS 35 HB3 0.06 0.00 0.01 -0.04 3.20 3.23 3in0B1 HIS 35 HD2 0.05 0.42 -0.06 -0.04 6.97 7.34 3in0B1 HIS 35 HE1 -0.01 -0.10 -0.31 -0.04 7.75 7.29 3in0B1 PRO 36 HA 0.11 0.08 0.61 -0.51 4.44 4.73 3in0B1 PRO 36 HB2 0.08 -0.06 0.07 -0.04 2.28 2.32 3in0B1 PRO 36 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 3in0B1 PRO 36 HG2 0.09 -0.09 -0.12 -0.04 2.03 1.87 3in0B1 PRO 36 HG3 0.08 -0.01 -0.06 -0.04 2.03 1.99 3in0B1 PRO 36 HD2 0.08 0.77 0.21 -0.04 3.68 4.70 3in0B1 PRO 36 HD3 0.10 0.14 -0.09 -0.04 3.65 3.77 3in0B1 GLY 37 H 0.07 0.04 0.16 -0.55 8.43 8.15 3in0B1 GLY 37 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 3in0B1 GLY 37 HA3 0.08 0.02 0.40 -0.51 4.01 4.00 3in0B1 ASN 38 H 0.04 0.09 0.20 -0.55 8.53 8.31 3in0B1 ASN 38 HA -0.02 0.22 0.99 -0.75 4.76 5.20 3in0B1 ASN 38 HB2 0.01 0.02 -0.00 -0.04 2.88 2.87 3in0B1 ASN 38 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 3in0B1 ASN 38 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.92 3in0B1 ASN 38 HD22 0.00 0.04 -0.08 -0.04 7.74 7.66 3in0B1 LEU 39 H -0.05 0.07 0.07 -0.55 8.37 7.91 3in0B1 LEU 39 HA -0.02 0.01 0.35 -0.75 4.35 3.94 3in0B1 LEU 39 HB2 0.05 0.13 0.08 -0.04 1.64 1.86 3in0B1 LEU 39 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.59 3in0B1 LEU 39 HG 0.03 0.18 0.10 -0.04 1.64 1.90 3in0B1 LEU 39 HD13 0.03 0.00 -0.01 -0.04 0.93 0.92 3in0B1 LEU 39 HD23 0.01 -0.04 0.00 -0.04 0.89 0.82 3in0B1 PRO 40 HA -0.07 0.13 0.69 -0.51 4.44 4.68 3in0B1 PRO 40 HB2 0.00 -0.19 0.04 -0.04 2.28 2.09 3in0B1 PRO 40 HB3 -0.01 0.11 0.18 -0.04 2.02 2.25 3in0B1 PRO 40 HG2 -0.00 0.10 0.07 -0.04 2.03 2.16 3in0B1 PRO 40 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 3in0B1 PRO 40 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 3in0B1 PRO 40 HD3 -0.02 0.14 0.19 -0.04 3.65 3.93 3in0B1 LYS 41 H -0.01 0.19 0.16 -0.55 8.42 8.21 3in0B1 LYS 41 HA 0.06 0.24 0.28 -0.75 4.32 4.16 3in0B1 LYS 41 HB2 0.09 0.06 -0.23 -0.04 1.87 1.75 3in0B1 LYS 41 HB3 0.04 -0.04 -0.09 -0.04 1.79 1.67 3in0B1 LYS 41 HG2 0.05 -0.00 -0.42 -0.04 1.46 1.05 3in0B1 LYS 41 HG3 0.07 0.06 -0.19 -0.04 1.46 1.36 3in0B1 LYS 41 HD2 0.02 -0.09 0.02 -0.04 1.69 1.60 3in0B1 LYS 41 HD3 0.02 0.03 -0.06 -0.04 1.68 1.64 3in0B1 LYS 41 HE2 0.06 0.01 -0.17 -0.04 2.99 2.85 3in0B1 LYS 41 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 3in0B1 ASN 42 H 0.02 -0.02 -0.37 -0.55 8.53 7.63 3in0B1 ASN 42 HA 0.08 0.15 0.52 -0.75 4.76 4.75 3in0B1 ASN 42 HB2 0.04 0.05 0.07 -0.04 2.88 3.00 3in0B1 ASN 42 HB3 0.03 -0.02 0.03 -0.04 2.79 2.78 3in0B1 ASN 42 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 3in0B1 ASN 42 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3in0B1 VAL 43 H 0.03 0.13 -0.39 -0.55 8.24 7.46 3in0B1 VAL 43 HA 0.04 0.20 0.88 -0.75 4.13 4.49 3in0B1 VAL 43 HB 0.02 0.03 0.03 -0.04 2.12 2.15 3in0B1 VAL 43 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 3in0B1 VAL 43 HG23 0.01 -0.04 -0.07 -0.04 0.95 0.82 3in0B1 MET 44 H 0.04 0.39 -0.12 -0.55 8.47 8.23 3in0B1 MET 44 HA 0.08 0.13 0.38 -0.75 4.52 4.35 3in0B1 MET 44 HB2 0.02 0.07 -0.18 -0.04 2.15 2.01 3in0B1 MET 44 HB3 0.05 -0.04 0.00 -0.04 2.03 2.00 3in0B1 MET 44 HG2 -0.04 0.01 0.07 -0.04 2.63 2.63 3in0B1 MET 44 HG3 -0.49 0.02 -0.05 -0.04 2.56 2.00 3in0B1 MET 44 HE3 0.02 0.07 0.08 -0.04 2.10 2.23 3in0B1 GLY 45 H 0.05 0.24 -0.05 -0.55 8.43 8.12 3in0B1 GLY 45 HA2 0.14 0.17 0.54 -0.51 4.01 4.36 3in0B1 GLY 45 HA3 0.10 0.02 0.33 -0.51 4.01 3.95 3in0B1 HIS 46 H 0.24 0.43 0.27 -0.55 8.41 8.80 3in0B1 HIS 46 HA 0.18 0.15 0.93 -0.75 4.63 5.13 3in0B1 HIS 46 HB2 0.02 0.05 -0.01 -0.04 3.26 3.29 3in0B1 HIS 46 HB3 0.22 0.01 -0.04 -0.04 3.20 3.35 3in0B1 HIS 46 HD2 -0.28 -0.10 -0.39 -0.04 6.97 6.15 3in0B1 HIS 46 HE1 -0.45 -0.04 -0.11 -0.04 7.75 7.10 3in0B1 ASN 47 H 0.33 0.17 0.15 -0.55 8.53 8.64 3in0B1 ASN 47 HA 0.27 0.24 0.47 -0.75 4.76 5.00 3in0B1 ASN 47 HB2 0.21 -0.05 -0.10 -0.04 2.88 2.90 3in0B1 ASN 47 HB3 0.19 0.12 -0.25 -0.04 2.79 2.81 3in0B1 ASN 47 HD21 0.09 0.01 -0.16 -0.04 7.03 6.93 3in0B1 ASN 47 HD22 0.10 0.12 -0.24 -0.04 7.74 7.69 3in0B1 TRP 48 H 0.33 0.17 0.07 -0.55 7.97 7.99 3in0B1 TRP 48 HA 0.12 0.22 0.63 -0.75 4.62 4.83 3in0B1 TRP 48 HB2 -0.07 0.05 -0.19 -0.04 3.23 2.98 3in0B1 TRP 48 HB3 -0.01 -0.09 0.03 -0.04 3.23 3.13 3in0B1 TRP 48 HD1 -0.38 0.06 -0.21 -0.04 7.22 6.65 3in0B1 TRP 48 HE1 -0.74 0.00 -0.26 -0.04 10.20 9.16 3in0B1 TRP 48 HE3 -0.03 -0.09 -0.30 -0.04 7.59 7.13 3in0B1 TRP 48 HZ2 -0.06 -0.02 -0.26 -0.04 7.44 7.05 3in0B1 TRP 48 HZ3 -0.22 -0.04 -0.31 -0.04 7.13 6.52 3in0B1 TRP 48 HH2 -0.29 -0.00 -0.25 -0.04 7.19 6.61 3in0B1 VAL 49 H -0.70 0.61 0.26 -0.55 8.24 7.86 3in0B1 VAL 49 HA -0.40 0.23 1.12 -0.75 4.13 4.33 3in0B1 VAL 49 HB -1.10 -0.02 -0.01 -0.04 2.12 0.95 3in0B1 VAL 49 HG13 -0.26 0.02 -0.07 -0.04 0.97 0.62 3in0B1 VAL 49 HG23 -0.10 0.03 -0.24 -0.04 0.95 0.61 3in0B1 LEU 50 H -0.64 0.54 0.29 -0.55 8.37 8.01 3in0B1 LEU 50 HA -0.66 0.32 0.91 -0.75 4.35 4.17 3in0B1 LEU 50 HB2 -1.09 -0.02 -0.11 -0.04 1.64 0.38 3in0B1 LEU 50 HB3 -0.56 -0.07 0.07 -0.04 1.64 1.04 3in0B1 LEU 50 HG -0.31 0.01 -0.25 -0.04 1.64 1.05 3in0B1 LEU 50 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.72 3in0B1 LEU 50 HD23 -0.59 -0.00 -0.21 -0.04 0.89 0.05 3in0B1 SER 51 H -0.06 0.50 0.35 -0.55 8.46 8.70 3in0B1 SER 51 HA -0.03 0.06 0.31 -0.75 4.49 4.08 3in0B1 SER 51 HB2 0.09 -0.12 0.13 -0.04 3.95 4.00 3in0B1 SER 51 HB3 -0.01 0.17 0.31 -0.04 3.93 4.37 3in0B1 THR 52 H 0.15 0.18 0.20 -0.55 8.28 8.26 3in0B1 THR 52 HA 0.21 0.50 0.84 -0.75 4.39 5.18 3in0B1 THR 52 HB 0.02 -0.07 0.24 -0.04 4.32 4.47 3in0B1 THR 52 HG23 0.15 0.06 0.13 -0.04 1.22 1.51 3in0B1 ALA 53 H -0.00 0.35 0.12 -0.55 8.40 8.32 3in0B1 ALA 53 HA -0.00 0.12 0.46 -0.75 4.34 4.17 3in0B1 ALA 53 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 3in0B1 ALA 54 H -0.01 0.07 -0.17 -0.55 8.40 7.74 3in0B1 ALA 54 HA -0.02 0.10 0.35 -0.75 4.34 4.02 3in0B1 ALA 54 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 3in0B1 ASP 55 H 0.03 0.14 -0.17 -0.55 8.40 7.85 3in0B1 ASP 55 HA -0.00 0.19 0.78 -0.75 4.63 4.84 3in0B1 ASP 55 HB2 0.05 0.09 -0.05 -0.04 2.71 2.76 3in0B1 ASP 55 HB3 0.02 -0.04 0.08 -0.04 2.70 2.72 3in0B1 MET 56 H -0.01 0.35 -0.45 -0.55 8.47 7.82 3in0B1 MET 56 HA 0.08 0.04 0.14 -0.75 4.52 4.03 3in0B1 MET 56 HB2 -0.10 0.03 -0.04 -0.04 2.15 2.00 3in0B1 MET 56 HB3 -0.10 0.16 0.10 -0.04 2.03 2.15 3in0B1 MET 56 HG2 -0.28 0.00 -0.23 -0.04 2.63 2.08 3in0B1 MET 56 HG3 -0.68 -0.06 -0.74 -0.04 2.56 1.04 3in0B1 MET 56 HE3 -0.86 0.00 -0.10 -0.04 2.10 1.10 3in0B1 GLN 57 H -0.11 0.17 -0.53 -0.55 8.47 7.46 3in0B1 GLN 57 HA -0.21 0.18 0.67 -0.75 4.36 4.25 3in0B1 GLN 57 HB2 -0.10 0.08 0.04 -0.04 2.15 2.13 3in0B1 GLN 57 HB3 -0.08 0.01 -0.05 -0.04 2.02 1.86 3in0B1 GLN 57 HG2 -0.13 0.05 -0.06 -0.04 2.40 2.21 3in0B1 GLN 57 HG3 -0.09 0.01 -0.02 -0.04 2.39 2.25 3in0B1 GLN 57 HE21 -0.10 -0.02 0.03 -0.04 6.97 6.84 3in0B1 GLN 57 HE22 -0.08 -0.01 0.02 -0.04 7.69 7.58 3in0B1 GLY 58 H -0.04 0.25 0.03 -0.55 8.43 8.13 3in0B1 GLY 58 HA2 -0.02 0.06 0.56 -0.51 4.01 4.10 3in0B1 GLY 58 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 3in0B1 VAL 59 H -0.00 0.38 -0.43 -0.55 8.24 7.64 3in0B1 VAL 59 HA 0.04 0.07 0.53 -0.75 4.13 4.02 3in0B1 VAL 59 HB 0.16 0.12 -0.13 -0.04 2.12 2.22 3in0B1 VAL 59 HG13 0.19 0.01 -0.34 -0.04 0.97 0.80 3in0B1 VAL 59 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.80 3in0B1 VAL 60 H -0.02 0.20 -0.34 -0.55 8.24 7.53 3in0B1 VAL 60 HA 0.08 0.17 0.55 -0.75 4.13 4.18 3in0B1 VAL 60 HB -0.12 0.12 0.23 -0.04 2.12 2.31 3in0B1 VAL 60 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 3in0B1 VAL 60 HG23 -0.13 0.03 0.01 -0.04 0.95 0.81 3in0B1 THR 61 H -0.02 0.41 -0.02 -0.55 8.28 8.10 3in0B1 THR 61 HA -0.01 0.08 0.46 -0.75 4.39 4.16 3in0B1 THR 61 HB -0.01 0.01 0.06 -0.04 4.32 4.34 3in0B1 THR 61 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 3in0B1 ASP 62 H 0.01 0.31 -0.41 -0.55 8.40 7.76 3in0B1 ASP 62 HA 0.01 0.09 0.39 -0.75 4.63 4.36 3in0B1 ASP 62 HB2 0.01 0.35 0.17 -0.04 2.71 3.20 3in0B1 ASP 62 HB3 0.01 -0.05 0.02 -0.04 2.70 2.64 3in0B1 GLY 63 H 0.04 0.07 -1.10 -0.55 8.43 6.89 3in0B1 GLY 63 HA2 0.05 0.07 0.26 -0.51 4.01 3.87 3in0B1 GLY 63 HA3 0.08 0.32 0.05 -0.51 4.01 3.94 3in0B1 MET 64 H 0.06 0.71 0.10 -0.55 8.47 8.80 3in0B1 MET 64 HA 0.28 -0.01 0.34 -0.75 4.52 4.37 3in0B1 MET 64 HB2 -0.01 -0.08 0.16 -0.04 2.15 2.17 3in0B1 MET 64 HB3 -0.04 0.12 0.15 -0.04 2.03 2.21 3in0B1 MET 64 HG2 0.02 0.05 0.22 -0.04 2.63 2.88 3in0B1 MET 64 HG3 0.01 -0.03 -0.08 -0.04 2.56 2.42 3in0B1 MET 64 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 3in0B1 ALA 65 H 0.06 0.23 -0.80 -0.55 8.40 7.34 3in0B1 ALA 65 HA 0.05 0.10 0.70 -0.75 4.34 4.43 3in0B1 ALA 65 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3in0B1 SER 66 H 0.07 0.22 -0.23 -0.55 8.46 7.98 3in0B1 SER 66 HA -0.02 0.12 0.77 -0.75 4.49 4.60 3in0B1 SER 66 HB2 -0.04 -0.05 -0.13 -0.04 3.95 3.70 3in0B1 SER 66 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.89 3in0B1 GLY 67 H -0.05 0.07 0.01 -0.55 8.43 7.92 3in0B1 GLY 67 HA2 -0.44 0.10 0.33 -0.51 4.01 3.49 3in0B1 GLY 67 HA3 -0.22 0.07 0.20 -0.51 4.01 3.55 3in0B1 LEU 68 H -0.47 0.20 0.15 -0.55 8.37 7.70 3in0B1 LEU 68 HA -0.56 0.08 0.28 -0.75 4.35 3.40 3in0B1 LEU 68 HB2 -0.04 0.08 0.14 -0.04 1.64 1.77 3in0B1 LEU 68 HB3 -0.11 -0.02 0.13 -0.04 1.64 1.60 3in0B1 LEU 68 HG -0.04 0.02 -0.21 -0.04 1.64 1.37 3in0B1 LEU 68 HD13 0.07 0.00 -0.09 -0.04 0.93 0.87 3in0B1 LEU 68 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 3in0B1 ASP 69 H -0.16 0.11 -0.13 -0.55 8.40 7.68 3in0B1 ASP 69 HA -0.06 0.07 0.37 -0.75 4.63 4.25 3in0B1 ASP 69 HB2 -0.05 0.05 0.03 -0.04 2.71 2.71 3in0B1 ASP 69 HB3 -0.05 -0.02 0.10 -0.04 2.70 2.69 3in0B1 LYS 70 H -0.18 0.36 -0.35 -0.55 8.42 7.70 3in0B1 LYS 70 HA -0.06 0.12 0.70 -0.75 4.32 4.33 3in0B1 LYS 70 HB2 -0.11 0.24 0.07 -0.04 1.87 2.03 3in0B1 LYS 70 HB3 -0.09 -0.08 -0.01 -0.04 1.79 1.56 3in0B1 LYS 70 HG2 -0.04 -0.01 0.12 -0.04 1.46 1.48 3in0B1 LYS 70 HG3 -0.04 0.15 0.20 -0.04 1.46 1.72 3in0B1 LYS 70 HD2 -0.03 -0.02 0.08 -0.04 1.69 1.68 3in0B1 LYS 70 HD3 -0.05 -0.06 -0.10 -0.04 1.68 1.44 3in0B1 LYS 70 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 3in0B1 LYS 70 HE3 -0.02 0.02 0.08 -0.04 2.99 3.02 3in0B1 ASP 71 H -0.12 0.56 -0.50 -0.55 8.40 7.80 3in0B1 ASP 71 HA 0.02 0.01 0.24 -0.75 4.63 4.14 3in0B1 ASP 71 HB2 0.00 0.18 -0.34 -0.04 2.71 2.51 3in0B1 ASP 71 HB3 0.04 -0.02 0.16 -0.04 2.70 2.83 3in0B1 TYR 72 H -0.28 0.30 -0.49 -0.55 8.29 7.26 3in0B1 TYR 72 HA -0.02 0.05 -0.07 -0.75 4.56 3.77 3in0B1 TYR 72 HB2 -0.02 0.05 -0.53 -0.04 3.06 2.53 3in0B1 TYR 72 HB3 -0.02 0.03 -0.26 -0.04 2.98 2.69 3in0B1 TYR 72 HD2 -0.03 0.06 -0.24 -0.04 7.15 6.90 3in0B1 TYR 72 HE2 -0.03 0.10 0.03 -0.04 6.85 6.91 3in0B1 LEU 73 H -0.02 0.44 -0.58 -0.55 8.37 7.66 3in0B1 LEU 73 HA 0.00 0.14 0.72 -0.75 4.35 4.46 3in0B1 LEU 73 HB2 -0.12 0.10 -0.13 -0.04 1.64 1.45 3in0B1 LEU 73 HB3 -0.15 -0.05 -0.21 -0.04 1.64 1.19 3in0B1 LEU 73 HG -0.07 0.09 -0.24 -0.04 1.64 1.38 3in0B1 LEU 73 HD13 -0.50 -0.02 -0.11 -0.04 0.93 0.25 3in0B1 LEU 73 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 3in0B1 LYS 74 H -0.01 0.11 -0.05 -0.55 8.42 7.92 3in0B1 LYS 74 HA -0.01 0.21 0.74 -0.75 4.32 4.50 3in0B1 LYS 74 HB2 0.00 0.09 -0.04 -0.04 1.87 1.88 3in0B1 LYS 74 HB3 -0.00 -0.16 0.07 -0.04 1.79 1.65 3in0B1 LYS 74 HG2 -0.00 0.08 -0.02 -0.04 1.46 1.48 3in0B1 LYS 74 HG3 -0.00 0.09 0.07 -0.04 1.46 1.57 3in0B1 LYS 74 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3in0B1 LYS 74 HD3 0.00 -0.02 0.02 -0.04 1.68 1.63 3in0B1 LYS 74 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.87 3in0B1 LYS 74 HE3 0.00 0.09 -0.08 -0.04 2.99 2.97 3in0B1 PRO 75 HA -0.01 0.00 0.38 -0.51 4.44 4.30 3in0B1 PRO 75 HB2 -0.00 -0.01 0.07 -0.04 2.28 2.30 3in0B1 PRO 75 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 3in0B1 PRO 75 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 3in0B1 PRO 75 HG3 -0.02 0.07 0.13 -0.04 2.03 2.17 3in0B1 PRO 75 HD2 -0.01 0.05 0.27 -0.04 3.68 3.95 3in0B1 PRO 75 HD3 -0.03 0.49 0.40 -0.04 3.65 4.47 3in0B1 ASP 76 H 0.01 0.15 0.14 -0.55 8.40 8.16 3in0B1 ASP 76 HA 0.03 0.03 0.30 -0.75 4.63 4.24 3in0B1 ASP 76 HB2 0.01 0.15 -0.52 -0.04 2.71 2.31 3in0B1 ASP 76 HB3 0.01 -0.03 0.07 -0.04 2.70 2.72 3in0B1 ASP 77 H -0.00 0.44 -0.67 -0.55 8.40 7.62 3in0B1 ASP 77 HA 0.01 -0.07 0.32 -0.75 4.63 4.13 3in0B1 ASP 77 HB2 -0.01 0.39 0.12 -0.04 2.71 3.17 3in0B1 ASP 77 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 3in0B1 SER 78 H 0.01 0.08 0.20 -0.55 8.46 8.21 3in0B1 SER 78 HA 0.02 0.20 0.48 -0.75 4.49 4.44 3in0B1 SER 78 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.89 3in0B1 SER 78 HB3 0.02 0.04 0.13 -0.04 3.93 4.07 3in0B1 ARG 79 H 0.02 -0.02 -0.23 -0.55 8.46 7.67 3in0B1 ARG 79 HA 0.02 0.03 0.28 -0.75 4.34 3.92 3in0B1 ARG 79 HB2 0.03 -0.01 0.00 -0.04 1.90 1.88 3in0B1 ARG 79 HB3 0.04 -0.02 -0.12 -0.04 1.80 1.66 3in0B1 ARG 79 HG2 0.03 -0.06 0.01 -0.04 1.67 1.60 3in0B1 ARG 79 HG3 0.02 -0.00 -0.01 -0.04 1.67 1.64 3in0B1 ARG 79 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 3in0B1 ARG 79 HD3 0.01 0.00 -0.04 -0.04 3.22 3.16 3in0B1 VAL 80 H 0.01 0.11 -0.40 -0.55 8.24 7.41 3in0B1 VAL 80 HA -0.04 0.09 0.49 -0.75 4.13 3.92 3in0B1 VAL 80 HB 0.04 0.10 -0.06 -0.04 2.12 2.16 3in0B1 VAL 80 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 3in0B1 VAL 80 HG23 -0.02 -0.04 -0.07 -0.04 0.95 0.78 3in0B1 ILE 81 H -0.13 0.45 0.30 -0.55 8.25 8.32 3in0B1 ILE 81 HA -0.05 0.20 0.78 -0.75 4.18 4.36 3in0B1 ILE 81 HB -0.27 -0.08 -0.03 -0.04 1.89 1.47 3in0B1 ILE 81 HG12 -0.10 0.06 0.00 -0.04 1.49 1.41 3in0B1 ILE 81 HG13 -0.07 0.11 -0.06 -0.04 1.21 1.15 3in0B1 ILE 81 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.63 3in0B1 ILE 81 HD13 -0.23 -0.04 -0.12 -0.04 0.88 0.45 3in0B1 ALA 82 H -0.17 0.24 0.20 -0.55 8.40 8.12 3in0B1 ALA 82 HA -0.02 0.15 0.40 -0.75 4.34 4.11 3in0B1 ALA 82 HB3 -0.08 0.01 -0.14 -0.04 1.41 1.16 3in0B1 HIS 83 H -0.12 0.23 0.10 -0.55 8.41 8.08 3in0B1 HIS 83 HA 0.12 0.27 0.75 -0.75 4.63 5.01 3in0B1 HIS 83 HB2 0.01 0.08 0.05 -0.04 3.26 3.36 3in0B1 HIS 83 HB3 -0.07 -0.00 -0.14 -0.04 3.20 2.95 3in0B1 HIS 83 HD2 -0.01 -0.02 -0.24 -0.04 6.97 6.66 3in0B1 HIS 83 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.63 3in0B1 THR 84 H 0.35 0.39 0.25 -0.55 8.28 8.71 3in0B1 THR 84 HA 0.12 0.07 0.50 -0.75 4.39 4.32 3in0B1 THR 84 HB 0.14 -0.12 0.15 -0.04 4.32 4.44 3in0B1 THR 84 HG23 0.16 0.00 -0.06 -0.04 1.22 1.28 3in0B1 LYS 85 H 0.12 0.03 0.10 -0.55 8.42 8.12 3in0B1 LYS 85 HA 0.17 0.17 0.69 -0.75 4.32 4.59 3in0B1 LYS 85 HB2 0.09 -0.02 -0.03 -0.04 1.87 1.88 3in0B1 LYS 85 HB3 0.09 0.04 0.10 -0.04 1.79 1.98 3in0B1 LYS 85 HG2 0.10 0.06 -0.02 -0.04 1.46 1.56 3in0B1 LYS 85 HG3 0.07 -0.04 0.06 -0.04 1.46 1.51 3in0B1 LYS 85 HD2 0.06 0.02 0.04 -0.04 1.69 1.76 3in0B1 LYS 85 HD3 0.06 0.01 0.04 -0.04 1.68 1.76 3in0B1 LYS 85 HE2 0.04 -0.01 0.06 -0.04 2.99 3.03 3in0B1 LYS 85 HE3 0.03 -0.02 0.04 -0.04 2.99 3.00 3in0B1 LEU 86 H 0.11 0.12 0.09 -0.55 8.37 8.13 3in0B1 LEU 86 HA 0.16 0.23 0.62 -0.75 4.35 4.61 3in0B1 LEU 86 HB2 0.11 0.04 0.06 -0.04 1.64 1.80 3in0B1 LEU 86 HB3 0.09 -0.07 0.02 -0.04 1.64 1.65 3in0B1 LEU 86 HG 0.15 -0.04 -0.19 -0.04 1.64 1.52 3in0B1 LEU 86 HD13 0.18 0.06 -0.35 -0.04 0.93 0.77 3in0B1 LEU 86 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 3in0B1 ILE 87 H 0.20 0.56 0.21 -0.55 8.25 8.68 3in0B1 ILE 87 HA 0.11 0.10 1.00 -0.75 4.18 4.64 3in0B1 ILE 87 HB 0.16 0.11 -0.27 -0.04 1.89 1.86 3in0B1 ILE 87 HG12 0.20 0.03 -0.11 -0.04 1.49 1.56 3in0B1 ILE 87 HG13 0.27 -0.03 0.13 -0.04 1.21 1.54 3in0B1 ILE 87 HG23 0.11 -0.02 -0.49 -0.04 0.93 0.48 3in0B1 ILE 87 HD13 0.23 0.01 -0.32 -0.04 0.88 0.76 3in0B1 GLY 88 H 0.04 0.07 0.15 -0.55 8.43 8.15 3in0B1 GLY 88 HA2 -0.08 0.08 0.45 -0.51 4.01 3.95 3in0B1 GLY 88 HA3 -0.07 -0.11 0.39 -0.51 4.01 3.71 3in0B1 SER 89 H -0.44 0.47 0.24 -0.55 8.46 8.18 3in0B1 SER 89 HA -0.85 0.21 0.31 -0.75 4.49 3.41 3in0B1 SER 89 HB2 -0.14 0.50 0.02 -0.04 3.95 4.29 3in0B1 SER 89 HB3 -0.30 0.28 0.12 -0.04 3.93 4.00 3in0B1 GLY 90 H 0.01 0.75 0.31 -0.55 8.43 8.96 3in0B1 GLY 90 HA2 0.03 -0.07 0.46 -0.51 4.01 3.91 3in0B1 GLY 90 HA3 -0.01 -0.03 0.66 -0.51 4.01 4.12 3in0B1 GLU 91 H -0.01 0.42 -0.42 -0.55 8.60 8.04 3in0B1 GLU 91 HA 0.03 -0.08 0.28 -0.75 4.29 3.77 3in0B1 GLU 91 HB2 0.06 0.20 0.02 -0.04 2.09 2.33 3in0B1 GLU 91 HB3 0.05 -0.01 0.08 -0.04 1.99 2.07 3in0B1 GLU 91 HG2 0.00 -0.01 0.09 -0.04 2.34 2.39 3in0B1 GLU 91 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 3in0B1 LYS 92 H 0.04 0.14 0.24 -0.55 8.42 8.29 3in0B1 LYS 92 HA 0.08 0.23 0.97 -0.75 4.32 4.84 3in0B1 LYS 92 HB2 0.04 0.05 0.06 -0.04 1.87 1.97 3in0B1 LYS 92 HB3 0.02 -0.10 0.07 -0.04 1.79 1.75 3in0B1 LYS 92 HG2 0.00 -0.12 -0.16 -0.04 1.46 1.14 3in0B1 LYS 92 HG3 0.01 0.16 0.01 -0.04 1.46 1.60 3in0B1 LYS 92 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 3in0B1 LYS 92 HD3 -0.01 -0.07 -0.11 -0.04 1.68 1.45 3in0B1 LYS 92 HE2 -0.04 -0.09 -0.19 -0.04 2.99 2.63 3in0B1 LYS 92 HE3 -0.02 0.16 -0.50 -0.04 2.99 2.58 3in0B1 ASP 93 H 0.05 0.79 0.35 -0.55 8.40 9.04 3in0B1 ASP 93 HA 0.03 0.10 0.76 -0.75 4.63 4.76 3in0B1 ASP 93 HB2 0.09 0.06 -0.17 -0.04 2.71 2.64 3in0B1 ASP 93 HB3 0.09 -0.01 0.08 -0.04 2.70 2.82 3in0B1 SER 94 H -0.00 0.21 0.22 -0.55 8.46 8.34 3in0B1 SER 94 HA -0.07 0.40 1.21 -0.75 4.49 5.27 3in0B1 SER 94 HB2 -0.04 -0.03 0.06 -0.04 3.95 3.89 3in0B1 SER 94 HB3 -0.07 -0.00 -0.11 -0.04 3.93 3.70 3in0B1 VAL 95 H -0.10 0.53 0.31 -0.55 8.24 8.44 3in0B1 VAL 95 HA -0.01 0.18 0.82 -0.75 4.13 4.37 3in0B1 VAL 95 HB 0.06 0.00 -0.26 -0.04 2.12 1.88 3in0B1 VAL 95 HG13 0.19 -0.01 -0.26 -0.04 0.97 0.85 3in0B1 VAL 95 HG23 0.03 0.02 0.03 -0.04 0.95 0.98 3in0B1 THR 96 H 0.02 0.26 0.18 -0.55 8.28 8.19 3in0B1 THR 96 HA -0.11 0.35 0.95 -0.75 4.39 4.83 3in0B1 THR 96 HB -0.03 -0.01 0.04 -0.04 4.32 4.28 3in0B1 THR 96 HG23 -0.11 -0.01 -0.23 -0.04 1.22 0.84 3in0B1 PHE 97 H -0.35 0.53 0.28 -0.55 8.34 8.24 3in0B1 PHE 97 HA 0.01 0.18 0.90 -0.75 4.62 4.96 3in0B1 PHE 97 HB2 0.04 0.10 -0.08 -0.04 3.15 3.17 3in0B1 PHE 97 HB3 0.07 0.04 -0.15 -0.04 3.06 2.98 3in0B1 PHE 97 HD2 0.08 0.03 -0.39 -0.04 7.28 6.96 3in0B1 PHE 97 HE2 0.06 -0.00 -0.27 -0.04 7.38 7.12 3in0B1 PHE 97 HZ 0.19 -0.04 -0.25 -0.04 7.32 7.17 3in0B1 ASP 98 H 0.13 0.20 0.13 -0.55 8.40 8.31 3in0B1 ASP 98 HA 0.02 0.13 0.60 -0.75 4.63 4.63 3in0B1 ASP 98 HB2 0.06 0.05 0.20 -0.04 2.71 2.98 3in0B1 ASP 98 HB3 0.08 -0.03 0.18 -0.04 2.70 2.88 3in0B1 VAL 99 H -0.01 0.64 0.35 -0.55 8.24 8.67 3in0B1 VAL 99 HA 0.10 0.02 0.20 -0.75 4.13 3.70 3in0B1 VAL 99 HB -0.01 0.13 -0.02 -0.04 2.12 2.19 3in0B1 VAL 99 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.76 3in0B1 VAL 99 HG23 -0.07 -0.03 -0.25 -0.04 0.95 0.57 3in0B1 SER 100 H 0.03 0.09 -0.30 -0.55 8.46 7.74 3in0B1 SER 100 HA 0.03 0.07 0.30 -0.75 4.49 4.15 3in0B1 SER 100 HB2 0.03 0.01 0.06 -0.04 3.95 4.00 3in0B1 SER 100 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 3in0B1 LYS 101 H 0.06 0.43 -0.49 -0.55 8.42 7.87 3in0B1 LYS 101 HA 0.03 0.03 0.42 -0.75 4.32 4.05 3in0B1 LYS 101 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 3in0B1 LYS 101 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 3in0B1 LYS 101 HG2 0.05 -0.20 0.02 -0.04 1.46 1.29 3in0B1 LYS 101 HG3 0.10 0.22 0.11 -0.04 1.46 1.85 3in0B1 LYS 101 HD2 0.03 0.05 0.07 -0.04 1.69 1.80 3in0B1 LYS 101 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 3in0B1 LYS 101 HE2 0.10 -0.09 0.12 -0.04 2.99 3.08 3in0B1 LYS 101 HE3 0.05 0.12 0.09 -0.04 2.99 3.21 3in0B1 LEU 102 H 0.04 0.44 -0.83 -0.55 8.37 7.48 3in0B1 LEU 102 HA -0.14 0.08 0.76 -0.75 4.35 4.30 3in0B1 LEU 102 HB2 0.06 0.30 0.12 -0.04 1.64 2.07 3in0B1 LEU 102 HB3 0.12 -0.09 0.06 -0.04 1.64 1.70 3in0B1 LEU 102 HG 0.07 0.03 -0.22 -0.04 1.64 1.48 3in0B1 LEU 102 HD13 0.11 -0.04 -0.15 -0.04 0.93 0.81 3in0B1 LEU 102 HD23 -0.76 0.02 -0.17 -0.04 0.89 -0.05 3in0B1 LYS 103 H 0.19 0.15 -0.17 -0.55 8.42 8.05 3in0B1 LYS 103 HA 0.09 0.02 0.23 -0.75 4.32 3.90 3in0B1 LYS 103 HB2 0.13 0.00 0.07 -0.04 1.87 2.03 3in0B1 LYS 103 HB3 0.09 0.00 -0.08 -0.04 1.79 1.76 3in0B1 LYS 103 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 3in0B1 LYS 103 HG3 0.06 0.04 0.04 -0.04 1.46 1.56 3in0B1 LYS 103 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 3in0B1 LYS 103 HD3 0.07 0.01 0.01 -0.04 1.68 1.72 3in0B1 LYS 103 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 3in0B1 LYS 103 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 3in0B1 GLU 104 H 0.06 0.08 0.17 -0.55 8.60 8.36 3in0B1 GLU 104 HA 0.05 0.07 0.46 -0.75 4.29 4.12 3in0B1 GLU 104 HB2 0.03 -0.01 0.21 -0.04 2.09 2.28 3in0B1 GLU 104 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 3in0B1 GLU 104 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 3in0B1 GLU 104 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 3in0B1 GLY 105 H 0.01 0.17 0.17 -0.55 8.43 8.23 3in0B1 GLY 105 HA2 -0.02 -0.05 0.41 -0.51 4.01 3.84 3in0B1 GLY 105 HA3 -0.01 0.16 0.92 -0.51 4.01 4.57 3in0B1 GLU 106 H -0.04 0.23 -0.18 -0.55 8.60 8.06 3in0B1 GLU 106 HA -0.13 0.01 0.31 -0.75 4.29 3.72 3in0B1 GLU 106 HB2 -0.04 0.06 0.09 -0.04 2.09 2.15 3in0B1 GLU 106 HB3 -0.25 0.02 0.00 -0.04 1.99 1.72 3in0B1 GLU 106 HG2 -0.08 -0.04 0.14 -0.04 2.34 2.31 3in0B1 GLU 106 HG3 -0.03 0.03 0.06 -0.04 2.34 2.35 3in0B1 GLN 107 H -0.27 0.02 0.25 -0.55 8.47 7.92 3in0B1 GLN 107 HA -0.32 0.24 0.73 -0.75 4.36 4.25 3in0B1 GLN 107 HB2 -0.13 -0.07 0.21 -0.04 2.15 2.12 3in0B1 GLN 107 HB3 -0.10 -0.08 0.01 -0.04 2.02 1.81 3in0B1 GLN 107 HG2 -0.06 0.04 0.06 -0.04 2.40 2.40 3in0B1 GLN 107 HG3 -0.10 0.12 0.01 -0.04 2.39 2.38 3in0B1 GLN 107 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 3in0B1 GLN 107 HE22 -0.04 0.00 0.00 -0.04 7.69 7.62 3in0B1 TYR 108 H -0.07 0.35 0.32 -0.55 8.29 8.33 3in0B1 TYR 108 HA 0.03 0.21 1.18 -0.75 4.56 5.22 3in0B1 TYR 108 HB2 0.06 0.07 0.06 -0.04 3.06 3.21 3in0B1 TYR 108 HB3 0.02 0.01 -0.01 -0.04 2.98 2.95 3in0B1 TYR 108 HD2 0.03 -0.04 -0.24 -0.04 7.15 6.85 3in0B1 TYR 108 HE2 0.02 0.02 -0.16 -0.04 6.85 6.69 3in0B1 MET 109 H 0.18 0.82 0.35 -0.55 8.47 9.27 3in0B1 MET 109 HA 0.11 0.20 1.19 -0.75 4.52 5.26 3in0B1 MET 109 HB2 0.14 -0.02 -0.03 -0.04 2.15 2.21 3in0B1 MET 109 HB3 0.11 0.09 -0.02 -0.04 2.03 2.17 3in0B1 MET 109 HG2 0.02 -0.20 -0.15 -0.04 2.63 2.26 3in0B1 MET 109 HG3 -0.03 0.01 -0.03 -0.04 2.56 2.47 3in0B1 MET 109 HE3 -0.07 -0.02 -0.11 -0.04 2.10 1.86 3in0B1 PHE 110 H -0.05 0.66 0.19 -0.55 8.34 8.58 3in0B1 PHE 110 HA -0.56 0.32 1.08 -0.75 4.62 4.71 3in0B1 PHE 110 HB2 -0.89 -0.03 -0.14 -0.04 3.15 2.05 3in0B1 PHE 110 HB3 -0.01 -0.09 -0.22 -0.04 3.06 2.70 3in0B1 PHE 110 HD2 0.12 -0.03 -0.51 -0.04 7.28 6.83 3in0B1 PHE 110 HE2 0.09 0.04 -0.33 -0.04 7.38 7.14 3in0B1 PHE 110 HZ 0.14 -0.02 -0.51 -0.04 7.32 6.88 3in0B1 PHE 111 H -0.68 0.37 0.28 -0.55 8.34 7.76 3in0B1 PHE 111 HA 0.18 0.27 0.59 -0.75 4.62 4.91 3in0B1 PHE 111 HB2 -0.04 0.07 0.13 -0.04 3.15 3.28 3in0B1 PHE 111 HB3 -0.11 0.00 0.01 -0.04 3.06 2.93 3in0B1 PHE 111 HD2 -0.09 -0.02 -0.56 -0.04 7.28 6.57 3in0B1 PHE 111 HE2 -0.07 -0.05 -0.21 -0.04 7.38 7.00 3in0B1 PHE 111 HZ -0.07 -0.11 -0.20 -0.04 7.32 6.90 3in0B1 CYS 112 H 0.27 0.54 0.24 -0.55 8.50 9.00 3in0B1 CYS 112 HA 0.22 0.03 0.59 -0.75 4.58 4.67 3in0B1 CYS 112 HB2 0.22 0.17 0.08 -0.04 2.97 3.41 3in0B1 CYS 112 HB3 -0.08 0.04 0.10 -0.04 2.97 2.98 3in0B1 THR 113 H 0.12 0.12 0.01 -0.55 8.28 7.98 3in0B1 THR 113 HA 0.12 0.15 0.80 -0.75 4.39 4.71 3in0B1 THR 113 HB 0.11 -0.04 0.12 -0.04 4.32 4.46 3in0B1 THR 113 HG23 0.20 -0.01 -0.23 -0.04 1.22 1.14 3in0B1 PRO 114 HA -0.93 0.06 0.53 -0.51 4.44 3.59 3in0B1 PRO 114 HB2 -1.73 0.02 -0.14 -0.04 2.28 0.39 3in0B1 PRO 114 HB3 -0.82 0.02 0.01 -0.04 2.02 1.18 3in0B1 PRO 114 HG2 -0.17 0.49 -0.02 -0.04 2.03 2.29 3in0B1 PRO 114 HG3 -0.13 -0.02 -0.12 -0.04 2.03 1.72 3in0B1 PRO 114 HD2 -0.00 0.04 -0.08 -0.04 3.68 3.60 3in0B1 PRO 114 HD3 0.03 0.02 -0.03 -0.04 3.65 3.64 3in0B1 PRO 115 HA -0.13 -0.01 0.34 -0.51 4.44 4.13 3in0B1 PRO 115 HB2 -0.12 0.03 0.17 -0.04 2.28 2.33 3in0B1 PRO 115 HB3 -0.08 0.03 0.11 -0.04 2.02 2.04 3in0B1 PRO 115 HG2 -0.17 0.02 0.14 -0.04 2.03 1.98 3in0B1 PRO 115 HG3 -0.15 0.10 0.22 -0.04 2.03 2.16 3in0B1 PRO 115 HD2 -0.86 0.12 0.15 -0.04 3.68 3.05 3in0B1 PRO 115 HD3 -1.48 0.10 0.24 -0.04 3.65 2.47 3in0B1 GLY 116 H -0.04 0.13 0.19 -0.55 8.43 8.16 3in0B1 GLY 116 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 3in0B1 GLY 116 HA3 0.02 0.15 0.44 -0.51 4.01 4.11 3in0B1 HIS 117 H 0.12 0.58 -0.19 -0.55 8.41 8.37 3in0B1 HIS 117 HA -0.06 0.10 0.37 -0.75 4.63 4.28 3in0B1 HIS 117 HB2 -0.04 0.23 -0.10 -0.04 3.26 3.32 3in0B1 HIS 117 HB3 -0.07 -0.06 -0.12 -0.04 3.20 2.91 3in0B1 HIS 117 HD2 -0.05 0.08 -0.38 -0.04 6.97 6.58 3in0B1 HIS 117 HE1 -0.04 0.04 -0.18 -0.04 7.75 7.52 3in0B1 SER 118 H 0.02 0.09 -0.09 -0.55 8.46 7.94 3in0B1 SER 118 HA -0.02 0.17 0.19 -0.75 4.49 4.08 3in0B1 SER 118 HB2 -0.15 -0.01 -0.05 -0.04 3.95 3.69 3in0B1 SER 118 HB3 -0.08 0.13 0.06 -0.04 3.93 3.99 3in0B1 ALA 119 H -0.04 0.19 -0.61 -0.55 8.40 7.39 3in0B1 ALA 119 HA -0.06 -0.00 0.35 -0.75 4.34 3.87 3in0B1 ALA 119 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3in0B1 LEU 120 H -0.10 0.31 -0.09 -0.55 8.37 7.94 3in0B1 LEU 120 HA -0.07 0.13 0.96 -0.75 4.35 4.62 3in0B1 LEU 120 HB2 -0.13 0.05 0.20 -0.04 1.64 1.71 3in0B1 LEU 120 HB3 -0.13 0.07 0.13 -0.04 1.64 1.67 3in0B1 LEU 120 HG -0.06 -0.05 0.06 -0.04 1.64 1.55 3in0B1 LEU 120 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 3in0B1 LEU 120 HD23 -0.06 -0.00 0.00 -0.04 0.89 0.79 3in0B1 GLN 121 H -0.15 0.38 0.04 -0.55 8.47 8.19 3in0B1 GLN 121 HA -0.24 0.16 0.87 -0.75 4.36 4.41 3in0B1 GLN 121 HB2 -0.36 0.13 0.04 -0.04 2.15 1.92 3in0B1 GLN 121 HB3 -0.93 -0.13 0.13 -0.04 2.02 1.05 3in0B1 GLN 121 HG2 -1.28 -0.09 -0.25 -0.04 2.40 0.74 3in0B1 GLN 121 HG3 -0.56 0.33 -0.35 -0.04 2.39 1.77 3in0B1 GLN 121 HE21 -2.03 -0.01 -0.14 -0.04 6.97 4.75 3in0B1 GLN 121 HE22 -1.69 0.02 -0.35 -0.04 7.69 5.63 3in0B1 LYS 122 H -0.04 0.34 -0.15 -0.55 8.42 8.01 3in0B1 LYS 122 HA -0.04 0.24 0.95 -0.75 4.32 4.72 3in0B1 LYS 122 HB2 -0.11 -0.10 0.11 -0.04 1.87 1.73 3in0B1 LYS 122 HB3 -0.08 0.31 -0.05 -0.04 1.79 1.93 3in0B1 LYS 122 HG2 -0.09 -0.01 -0.18 -0.04 1.46 1.15 3in0B1 LYS 122 HG3 -0.10 -0.11 -0.15 -0.04 1.46 1.05 3in0B1 LYS 122 HD2 -0.08 -0.13 -0.05 -0.04 1.69 1.38 3in0B1 LYS 122 HD3 -0.08 0.25 -0.03 -0.04 1.68 1.77 3in0B1 LYS 122 HE2 -0.05 -0.11 0.01 -0.04 2.99 2.80 3in0B1 LYS 122 HE3 -0.06 0.35 0.04 -0.04 2.99 3.28 3in0B1 GLY 123 H -0.32 0.27 0.32 -0.55 8.43 8.15 3in0B1 GLY 123 HA2 -0.21 0.05 0.59 -0.51 4.01 3.94 3in0B1 GLY 123 HA3 -0.97 0.10 0.35 -0.51 4.01 2.98 3in0B1 THR 124 H 0.06 0.29 0.33 -0.55 8.28 8.41 3in0B1 THR 124 HA 0.10 0.20 1.09 -0.75 4.39 5.03 3in0B1 THR 124 HB 0.07 0.06 0.12 -0.04 4.32 4.54 3in0B1 THR 124 HG23 0.02 -0.00 0.04 -0.04 1.22 1.23 3in0B1 LEU 125 H 0.22 0.83 0.25 -0.55 8.37 9.12 3in0B1 LEU 125 HA 0.22 0.20 0.88 -0.75 4.35 4.90 3in0B1 LEU 125 HB2 0.39 -0.00 -0.25 -0.04 1.64 1.74 3in0B1 LEU 125 HB3 0.26 -0.04 -0.14 -0.04 1.64 1.69 3in0B1 LEU 125 HG 0.08 -0.04 -0.24 -0.04 1.64 1.40 3in0B1 LEU 125 HD13 0.34 0.00 -0.25 -0.04 0.93 0.98 3in0B1 LEU 125 HD23 0.12 -0.01 -0.35 -0.04 0.89 0.62 3in0B1 THR 126 H 0.07 0.46 0.16 -0.55 8.28 8.43 3in0B1 THR 126 HA 0.10 0.23 1.08 -0.75 4.39 5.06 3in0B1 THR 126 HB 0.04 -0.05 0.21 -0.04 4.32 4.49 3in0B1 THR 126 HG23 0.03 0.01 -0.18 -0.04 1.22 1.03 3in0B1 LEU 127 H 0.15 0.25 0.04 -0.55 8.37 8.27 3in0B1 LEU 127 HA 0.01 -0.01 0.36 -0.75 4.35 3.96 3in0B1 LEU 127 HB2 0.19 0.01 0.09 -0.04 1.64 1.88 3in0B1 LEU 127 HB3 0.09 0.01 0.18 -0.04 1.64 1.89 3in0B1 LEU 127 HG 0.07 -0.03 -0.04 -0.04 1.64 1.60 3in0B1 LEU 127 HD13 0.08 0.15 0.02 -0.04 0.93 1.13 3in0B1 LEU 127 HD23 0.00 -0.03 -0.26 -0.04 0.89 0.57 3in0B1 LYS 128 H -0.01 0.35 0.50 -0.55 8.42 8.71 3in0B1 LYS 128 HA 0.02 0.20 0.79 -0.75 4.32 4.57 3in0B1 LYS 128 HB2 0.01 -0.01 0.00 -0.04 1.87 1.84 3in0B1 LYS 128 HB3 0.02 0.08 -0.09 -0.04 1.79 1.76 3in0B1 LYS 128 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 3in0B1 LYS 128 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 3in0B1 LYS 128 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 3in0B1 LYS 128 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3in0B1 LYS 128 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 3in0B1 LYS 128 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97