============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 7 1.040 17.332 6.231 -0.182 -99.200 -91.000 TRP6 7 1.020 19.045 5.431 -1.590 -99.200 -91.000 HIS 12 0.900 14.742 -1.558 8.410 -99.200 -91.000 PHE 21 1.000 -4.646 6.691 1.413 -99.200 -91.000 TRP 32 1.040 -0.760 -0.512 -0.445 -99.200 -91.000 TRP6 32 1.020 1.101 0.934 -0.328 -99.200 -91.000 PHE 42 1.000 -9.649 -1.929 3.672 -99.200 -91.000 PHE 49 1.000 -3.578 -11.108 -3.464 -99.200 -91.000 PHE 55 1.000 4.621 -7.776 1.307 -99.200 -91.000 TYR 76 0.840 6.580 -1.907 -3.210 -99.200 -91.000 TYR 81 0.840 -10.220 2.080 -7.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t6wA12 ARG 1 HA 0.06 -0.16 0.23 -0.75 4.34 3.72 1t6wA12 ARG 1 HB2 0.09 -0.01 0.12 -0.04 1.90 2.05 1t6wA12 ARG 1 HB3 0.08 0.15 0.07 -0.04 1.80 2.05 1t6wA12 ARG 1 HG2 0.05 0.01 0.04 -0.04 1.67 1.72 1t6wA12 ARG 1 HG3 0.05 -0.06 0.06 -0.04 1.67 1.68 1t6wA12 ARG 1 HD2 0.04 -0.02 0.04 -0.04 3.22 3.23 1t6wA12 ARG 1 HD3 0.05 0.02 0.04 -0.04 3.22 3.29 1t6wA12 ASP 2 H 0.06 0.03 0.12 -0.55 8.40 8.06 1t6wA12 ASP 2 HA 0.07 0.11 0.47 -0.75 4.63 4.52 1t6wA12 ASP 2 HB2 0.06 -0.08 0.09 -0.04 2.71 2.75 1t6wA12 ASP 2 HB3 0.06 -0.03 0.12 -0.04 2.70 2.80 1t6wA12 SER 3 H 0.06 -0.10 -0.13 -0.55 8.46 7.74 1t6wA12 SER 3 HA 0.06 0.16 0.45 -0.75 4.49 4.41 1t6wA12 SER 3 HB2 0.04 0.00 -0.01 -0.04 3.95 3.94 1t6wA12 SER 3 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 1t6wA12 GLY 4 H 0.05 0.05 0.24 -0.55 8.43 8.22 1t6wA12 GLY 4 HA2 0.03 -0.05 0.53 -0.51 4.01 4.01 1t6wA12 GLY 4 HA3 0.03 0.05 0.61 -0.51 4.01 4.19 1t6wA12 THR 5 H 0.02 0.04 0.26 -0.55 8.28 8.04 1t6wA12 THR 5 HA -0.08 -0.03 0.52 -0.75 4.39 4.05 1t6wA12 THR 5 HB 0.01 0.06 0.07 -0.04 4.32 4.42 1t6wA12 THR 5 HG23 -0.35 -0.02 -0.07 -0.04 1.22 0.74 1t6wA12 VAL 6 H -0.19 0.17 0.23 -0.55 8.24 7.90 1t6wA12 VAL 6 HA 0.05 0.25 0.96 -0.75 4.13 4.64 1t6wA12 VAL 6 HB -0.01 0.23 0.09 -0.04 2.12 2.38 1t6wA12 VAL 6 HG13 -0.05 -0.08 -0.09 -0.04 0.97 0.72 1t6wA12 VAL 6 HG23 0.06 0.01 0.10 -0.04 0.95 1.07 1t6wA12 TRP 7 H 0.27 0.24 0.18 -0.55 7.97 8.12 1t6wA12 TRP 7 HA 0.03 0.19 1.09 -0.75 4.62 5.18 1t6wA12 TRP 7 HB2 0.02 0.01 0.15 -0.04 3.23 3.37 1t6wA12 TRP 7 HB3 0.01 -0.00 0.05 -0.04 3.23 3.25 1t6wA12 TRP 7 HD1 0.02 0.10 -0.08 -0.04 7.22 7.22 1t6wA12 TRP 7 HE1 0.02 0.03 -0.11 -0.04 10.20 10.10 1t6wA12 TRP 7 HE3 0.02 0.01 0.02 -0.04 7.59 7.60 1t6wA12 TRP 7 HZ2 0.02 -0.00 -0.05 -0.04 7.44 7.37 1t6wA12 TRP 7 HZ3 0.02 -0.03 -0.03 -0.04 7.13 7.04 1t6wA12 TRP 7 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.12 1t6wA12 GLY 8 H 0.16 0.51 0.38 -0.55 8.43 8.94 1t6wA12 GLY 8 HA2 0.16 0.17 0.75 -0.51 4.01 4.58 1t6wA12 GLY 8 HA3 0.16 0.05 0.28 -0.51 4.01 3.99 1t6wA12 ALA 9 H 0.26 0.27 0.15 -0.55 8.40 8.53 1t6wA12 ALA 9 HA 0.07 0.23 1.05 -0.75 4.34 4.94 1t6wA12 ALA 9 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 1t6wA12 LEU 10 H 0.06 0.62 0.04 -0.55 8.37 8.54 1t6wA12 LEU 10 HA 0.05 -0.12 0.18 -0.75 4.35 3.71 1t6wA12 LEU 10 HB2 0.04 0.04 -0.12 -0.04 1.64 1.55 1t6wA12 LEU 10 HB3 0.03 0.07 0.01 -0.04 1.64 1.71 1t6wA12 LEU 10 HG 0.02 0.32 -0.10 -0.04 1.64 1.85 1t6wA12 LEU 10 HD13 0.03 -0.06 -0.26 -0.04 0.93 0.60 1t6wA12 LEU 10 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1t6wA12 GLY 11 H 0.02 0.37 0.22 -0.55 8.43 8.50 1t6wA12 GLY 11 HA2 0.00 -0.01 0.36 -0.51 4.01 3.85 1t6wA12 GLY 11 HA3 0.03 0.13 0.64 -0.51 4.01 4.29 1t6wA12 HIS 12 H 0.12 0.41 -0.13 -0.55 8.41 8.26 1t6wA12 HIS 12 HA -0.01 0.19 0.95 -0.75 4.63 5.00 1t6wA12 HIS 12 HB2 0.00 -0.02 0.04 -0.04 3.26 3.24 1t6wA12 HIS 12 HB3 0.01 0.18 0.08 -0.04 3.20 3.43 1t6wA12 HIS 12 HD2 0.00 -0.03 0.07 -0.04 6.97 6.97 1t6wA12 HIS 12 HE1 0.02 -0.06 0.03 -0.04 7.75 7.70 1t6wA12 GLY 13 H -0.55 0.04 0.15 -0.55 8.43 7.52 1t6wA12 GLY 13 HA2 -0.27 0.27 0.29 -0.51 4.01 3.79 1t6wA12 GLY 13 HA3 -0.36 -0.03 0.36 -0.51 4.01 3.47 1t6wA12 ILE 14 H -0.19 0.25 0.12 -0.55 8.25 7.88 1t6wA12 ILE 14 HA -0.07 -0.00 0.36 -0.75 4.18 3.71 1t6wA12 ILE 14 HB -0.04 0.36 0.24 -0.04 1.89 2.41 1t6wA12 ILE 14 HG12 -0.03 -0.04 -0.21 -0.04 1.49 1.17 1t6wA12 ILE 14 HG13 -0.03 0.00 -0.10 -0.04 1.21 1.05 1t6wA12 ILE 14 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.55 1t6wA12 ILE 14 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 1t6wA12 ASP 15 H -0.03 0.21 0.15 -0.55 8.40 8.18 1t6wA12 ASP 15 HA -0.11 0.43 1.16 -0.75 4.63 5.35 1t6wA12 ASP 15 HB2 -0.04 -0.06 -0.02 -0.04 2.71 2.55 1t6wA12 ASP 15 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.59 1t6wA12 LEU 16 H -0.19 0.46 0.23 -0.55 8.37 8.33 1t6wA12 LEU 16 HA 0.01 0.22 0.71 -0.75 4.35 4.53 1t6wA12 LEU 16 HB2 -0.37 -0.04 0.15 -0.04 1.64 1.34 1t6wA12 LEU 16 HB3 0.38 -0.01 -0.04 -0.04 1.64 1.93 1t6wA12 LEU 16 HG 0.03 -0.00 -0.11 -0.04 1.64 1.52 1t6wA12 LEU 16 HD13 -0.11 0.03 -0.16 -0.04 0.93 0.66 1t6wA12 LEU 16 HD23 -0.91 -0.01 -0.14 -0.04 0.89 -0.21 1t6wA12 ASP 17 H 0.09 0.34 0.10 -0.55 8.40 8.38 1t6wA12 ASP 17 HA 0.18 0.06 0.67 -0.75 4.63 4.78 1t6wA12 ASP 17 HB2 0.08 -0.01 -0.04 -0.04 2.71 2.71 1t6wA12 ASP 17 HB3 0.10 0.02 -0.13 -0.04 2.70 2.64 1t6wA12 ILE 18 H 0.25 0.17 0.08 -0.55 8.25 8.19 1t6wA12 ILE 18 HA 0.04 0.11 0.48 -0.75 4.18 4.06 1t6wA12 ILE 18 HB 0.33 -0.02 0.04 -0.04 1.89 2.20 1t6wA12 ILE 18 HG12 -0.15 -0.02 -0.14 -0.04 1.49 1.14 1t6wA12 ILE 18 HG13 0.29 0.07 0.02 -0.04 1.21 1.55 1t6wA12 ILE 18 HG23 -0.22 0.03 -0.22 -0.04 0.93 0.47 1t6wA12 ILE 18 HD13 -0.81 -0.01 -0.05 -0.04 0.88 -0.03 1t6wA12 PRO 19 HA 0.06 -0.03 0.36 -0.51 4.44 4.32 1t6wA12 PRO 19 HB2 0.03 0.05 0.03 -0.04 2.28 2.34 1t6wA12 PRO 19 HB3 0.04 0.02 0.07 -0.04 2.02 2.10 1t6wA12 PRO 19 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1t6wA12 PRO 19 HG3 0.04 -0.01 0.13 -0.04 2.03 2.15 1t6wA12 PRO 19 HD2 -0.01 0.05 0.15 -0.04 3.68 3.84 1t6wA12 PRO 19 HD3 0.04 0.30 0.34 -0.04 3.65 4.29 1t6wA12 ASN 20 H 0.06 0.08 0.16 -0.55 8.53 8.28 1t6wA12 ASN 20 HA 0.05 -0.01 0.34 -0.75 4.76 4.39 1t6wA12 ASN 20 HB2 0.04 -0.06 -0.09 -0.04 2.88 2.73 1t6wA12 ASN 20 HB3 0.05 0.09 0.15 -0.04 2.79 3.04 1t6wA12 ASN 20 HD21 0.03 -0.02 0.06 -0.04 7.03 7.05 1t6wA12 ASN 20 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 1t6wA12 PHE 21 H 0.12 0.21 -0.03 -0.55 8.34 8.09 1t6wA12 PHE 21 HA -0.00 0.13 0.73 -0.75 4.62 4.72 1t6wA12 PHE 21 HB2 -0.02 0.09 -0.21 -0.04 3.15 2.97 1t6wA12 PHE 21 HB3 0.00 0.08 -0.25 -0.04 3.06 2.85 1t6wA12 PHE 21 HD2 0.02 0.00 -0.08 -0.04 7.28 7.18 1t6wA12 PHE 21 HE2 0.04 0.09 -0.12 -0.04 7.38 7.35 1t6wA12 PHE 21 HZ 0.01 -0.02 -0.19 -0.04 7.32 7.08 1t6wA12 GLN 22 H -0.39 0.21 0.02 -0.55 8.47 7.76 1t6wA12 GLN 22 HA -0.60 0.15 0.70 -0.75 4.36 3.86 1t6wA12 GLN 22 HB2 -0.15 -0.02 -0.04 -0.04 2.15 1.90 1t6wA12 GLN 22 HB3 -0.18 -0.02 -0.10 -0.04 2.02 1.67 1t6wA12 GLN 22 HG2 -0.12 -0.01 -0.03 -0.04 2.40 2.19 1t6wA12 GLN 22 HG3 -0.16 0.30 -0.11 -0.04 2.39 2.37 1t6wA12 GLN 22 HE21 -0.06 -0.01 -0.06 -0.04 6.97 6.79 1t6wA12 GLN 22 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.56 1t6wA12 MET 23 H -0.60 0.20 -0.04 -0.55 8.47 7.49 1t6wA12 MET 23 HA -0.08 0.08 0.51 -0.75 4.52 4.28 1t6wA12 MET 23 HB2 -0.02 -0.00 -0.20 -0.04 2.15 1.89 1t6wA12 MET 23 HB3 -0.12 0.08 0.20 -0.04 2.03 2.14 1t6wA12 MET 23 HG2 0.04 0.04 -0.11 -0.04 2.63 2.57 1t6wA12 MET 23 HG3 -0.05 -0.04 -0.10 -0.04 2.56 2.32 1t6wA12 MET 23 HE3 -0.50 -0.01 -0.08 -0.04 2.10 1.48 1t6wA12 THR 24 H -0.05 0.33 0.19 -0.55 8.28 8.20 1t6wA12 THR 24 HA -0.03 0.27 0.82 -0.75 4.39 4.70 1t6wA12 THR 24 HB -0.01 -0.18 0.16 -0.04 4.32 4.26 1t6wA12 THR 24 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 1t6wA12 ASP 25 H 0.01 0.15 0.15 -0.55 8.40 8.17 1t6wA12 ASP 25 HA 0.05 0.18 0.40 -0.75 4.63 4.50 1t6wA12 ASP 25 HB2 0.03 0.06 0.06 -0.04 2.71 2.82 1t6wA12 ASP 25 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 1t6wA12 ASP 26 H 0.02 -0.01 -0.26 -0.55 8.40 7.61 1t6wA12 ASP 26 HA 0.04 0.06 0.39 -0.75 4.63 4.37 1t6wA12 ASP 26 HB2 0.03 -0.02 0.05 -0.04 2.71 2.72 1t6wA12 ASP 26 HB3 0.04 -0.02 0.01 -0.04 2.70 2.69 1t6wA12 ILE 27 H 0.07 0.27 -0.52 -0.55 8.25 7.51 1t6wA12 ILE 27 HA 0.13 0.05 0.65 -0.75 4.18 4.26 1t6wA12 ILE 27 HB 0.12 0.22 0.11 -0.04 1.89 2.30 1t6wA12 ILE 27 HG12 0.08 -0.17 0.11 -0.04 1.49 1.46 1t6wA12 ILE 27 HG13 0.19 0.03 0.11 -0.04 1.21 1.49 1t6wA12 ILE 27 HG23 0.24 0.00 -0.19 -0.04 0.93 0.94 1t6wA12 ILE 27 HD13 0.21 0.00 -0.07 -0.04 0.88 0.99 1t6wA12 ASP 28 H 0.14 0.47 0.25 -0.55 8.40 8.71 1t6wA12 ASP 28 HA 0.12 0.20 0.87 -0.75 4.63 5.05 1t6wA12 ASP 28 HB2 0.09 -0.10 -0.63 -0.04 2.71 2.03 1t6wA12 ASP 28 HB3 0.11 0.01 -0.10 -0.04 2.70 2.68 1t6wA12 GLU 29 H 0.16 0.29 0.22 -0.55 8.60 8.73 1t6wA12 GLU 29 HA 0.12 0.21 0.82 -0.75 4.29 4.68 1t6wA12 GLU 29 HB2 -0.23 -0.05 0.04 -0.04 2.09 1.81 1t6wA12 GLU 29 HB3 -0.17 0.11 0.12 -0.04 1.99 2.02 1t6wA12 GLU 29 HG2 -0.02 0.14 -0.30 -0.04 2.34 2.12 1t6wA12 GLU 29 HG3 0.04 -0.05 -0.23 -0.04 2.34 2.05 1t6wA12 VAL 30 H 0.12 0.61 0.18 -0.55 8.24 8.60 1t6wA12 VAL 30 HA -0.06 0.18 0.84 -0.75 4.13 4.34 1t6wA12 VAL 30 HB 0.23 -0.06 0.06 -0.04 2.12 2.31 1t6wA12 VAL 30 HG13 -0.12 0.00 -0.11 -0.04 0.97 0.70 1t6wA12 VAL 30 HG23 0.20 0.05 -0.28 -0.04 0.95 0.87 1t6wA12 ARG 31 H -0.17 0.40 0.23 -0.55 8.46 8.36 1t6wA12 ARG 31 HA 0.05 0.14 1.17 -0.75 4.34 4.95 1t6wA12 ARG 31 HB2 -0.10 -0.03 0.10 -0.04 1.90 1.83 1t6wA12 ARG 31 HB3 -0.05 -0.00 0.05 -0.04 1.80 1.75 1t6wA12 ARG 31 HG2 -0.19 -0.01 -0.23 -0.04 1.67 1.19 1t6wA12 ARG 31 HG3 -0.26 0.20 0.10 -0.04 1.67 1.67 1t6wA12 ARG 31 HD2 -0.16 0.00 -0.05 -0.04 3.22 2.96 1t6wA12 ARG 31 HD3 -0.42 0.03 -0.06 -0.04 3.22 2.73 1t6wA12 TRP 32 H 0.25 0.33 0.14 -0.55 7.97 8.13 1t6wA12 TRP 32 HA 0.00 0.27 0.95 -0.75 4.62 5.08 1t6wA12 TRP 32 HB2 -0.00 0.07 0.33 -0.04 3.23 3.58 1t6wA12 TRP 32 HB3 0.02 -0.04 0.08 -0.04 3.23 3.25 1t6wA12 TRP 32 HD1 0.02 0.14 -0.14 -0.04 7.22 7.19 1t6wA12 TRP 32 HE1 -0.00 0.11 -0.32 -0.04 10.20 9.95 1t6wA12 TRP 32 HE3 0.11 0.00 -0.16 -0.04 7.59 7.51 1t6wA12 TRP 32 HZ2 0.00 0.20 0.14 -0.04 7.44 7.74 1t6wA12 TRP 32 HZ3 -0.06 -0.00 -0.15 -0.04 7.13 6.88 1t6wA12 TRP 32 HH2 -0.03 0.12 -0.15 -0.04 7.19 7.08 1t6wA12 GLU 33 H 0.00 0.61 0.17 -0.55 8.60 8.83 1t6wA12 GLU 33 HA 0.03 0.09 0.96 -0.75 4.29 4.62 1t6wA12 GLU 33 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 1t6wA12 GLU 33 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.97 1t6wA12 GLU 33 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1t6wA12 GLU 33 HG3 -0.02 -0.13 -0.20 -0.04 2.34 1.95 1t6wA12 ARG 34 H -0.04 0.65 0.21 -0.55 8.46 8.73 1t6wA12 ARG 34 HA -0.14 0.16 0.96 -0.75 4.34 4.56 1t6wA12 ARG 34 HB2 -0.39 -0.04 -0.21 -0.04 1.90 1.22 1t6wA12 ARG 34 HB3 -0.21 -0.03 0.02 -0.04 1.80 1.54 1t6wA12 ARG 34 HG2 -0.26 -0.04 -0.02 -0.04 1.67 1.30 1t6wA12 ARG 34 HG3 -0.81 0.07 -0.15 -0.04 1.67 0.74 1t6wA12 ARG 34 HD2 -0.60 0.03 -0.19 -0.04 3.22 2.41 1t6wA12 ARG 34 HD3 -0.23 -0.06 -0.13 -0.04 3.22 2.75 1t6wA12 GLY 35 H -0.08 0.20 0.13 -0.55 8.43 8.13 1t6wA12 GLY 35 HA2 -0.05 0.04 0.37 -0.51 4.01 3.86 1t6wA12 GLY 35 HA3 -0.06 0.01 0.45 -0.51 4.01 3.91 1t6wA12 SER 36 H -0.04 0.15 0.20 -0.55 8.46 8.23 1t6wA12 SER 36 HA -0.03 0.20 0.87 -0.75 4.49 4.77 1t6wA12 SER 36 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.00 1t6wA12 SER 36 HB3 -0.02 0.00 0.24 -0.04 3.93 4.11 1t6wA12 THR 37 H -0.04 0.41 -0.22 -0.55 8.28 7.89 1t6wA12 THR 37 HA -0.02 0.10 0.64 -0.75 4.39 4.36 1t6wA12 THR 37 HB -0.02 0.06 -0.03 -0.04 4.32 4.30 1t6wA12 THR 37 HG23 0.05 0.04 0.02 -0.04 1.22 1.29 1t6wA12 LEU 38 H 0.03 0.18 0.15 -0.55 8.37 8.19 1t6wA12 LEU 38 HA 0.04 0.13 0.89 -0.75 4.35 4.66 1t6wA12 LEU 38 HB2 -0.21 0.02 0.06 -0.04 1.64 1.46 1t6wA12 LEU 38 HB3 0.30 0.01 -0.15 -0.04 1.64 1.77 1t6wA12 LEU 38 HG -0.13 0.02 -0.13 -0.04 1.64 1.35 1t6wA12 LEU 38 HD13 -0.51 0.01 -0.08 -0.04 0.93 0.31 1t6wA12 LEU 38 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 1t6wA12 VAL 39 H 0.13 0.32 0.28 -0.55 8.24 8.41 1t6wA12 VAL 39 HA -0.13 0.17 1.00 -0.75 4.13 4.41 1t6wA12 VAL 39 HB 0.02 0.20 0.12 -0.04 2.12 2.43 1t6wA12 VAL 39 HG13 -0.91 -0.02 -0.15 -0.04 0.97 -0.16 1t6wA12 VAL 39 HG23 -0.12 -0.01 -0.27 -0.04 0.95 0.51 1t6wA12 ALA 40 H 0.18 0.19 0.21 -0.55 8.40 8.43 1t6wA12 ALA 40 HA 0.09 0.36 0.72 -0.75 4.34 4.75 1t6wA12 ALA 40 HB3 -0.09 0.03 -0.05 -0.04 1.41 1.26 1t6wA12 GLU 41 H 0.25 0.53 0.26 -0.55 8.60 9.10 1t6wA12 GLU 41 HA 0.20 0.25 1.26 -0.75 4.29 5.25 1t6wA12 GLU 41 HB2 0.18 -0.04 0.11 -0.04 2.09 2.29 1t6wA12 GLU 41 HB3 0.09 0.07 0.03 -0.04 1.99 2.13 1t6wA12 GLU 41 HG2 -0.01 0.13 0.02 -0.04 2.34 2.44 1t6wA12 GLU 41 HG3 0.05 -0.19 0.07 -0.04 2.34 2.23 1t6wA12 PHE 42 H 0.27 0.83 0.40 -0.55 8.34 9.30 1t6wA12 PHE 42 HA 0.07 0.14 0.91 -0.75 4.62 4.98 1t6wA12 PHE 42 HB2 0.11 -0.02 -0.02 -0.04 3.15 3.18 1t6wA12 PHE 42 HB3 0.11 -0.01 0.08 -0.04 3.06 3.20 1t6wA12 PHE 42 HD2 0.07 -0.07 -0.20 -0.04 7.28 7.04 1t6wA12 PHE 42 HE2 0.05 0.01 -0.16 -0.04 7.38 7.25 1t6wA12 PHE 42 HZ 0.04 -0.04 -0.06 -0.04 7.32 7.22 1t6wA12 LYS 43 H -1.36 0.28 0.14 -0.55 8.42 6.93 1t6wA12 LYS 43 HA -0.18 0.15 0.79 -0.75 4.32 4.33 1t6wA12 LYS 43 HB2 -0.17 0.01 -0.44 -0.04 1.87 1.23 1t6wA12 LYS 43 HB3 -0.23 0.10 -0.25 -0.04 1.79 1.37 1t6wA12 LYS 43 HG2 -0.10 -0.01 -0.05 -0.04 1.46 1.26 1t6wA12 LYS 43 HG3 -0.09 0.01 0.10 -0.04 1.46 1.43 1t6wA12 LYS 43 HD2 -0.08 -0.00 -0.14 -0.04 1.69 1.43 1t6wA12 LYS 43 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.50 1t6wA12 LYS 43 HE2 -0.11 0.01 -0.07 -0.04 2.99 2.78 1t6wA12 LYS 43 HE3 -0.08 0.05 -0.17 -0.04 2.99 2.75 1t6wA12 ARG 44 H -0.07 0.57 0.28 -0.55 8.46 8.68 1t6wA12 ARG 44 HA 0.02 0.01 0.46 -0.75 4.34 4.08 1t6wA12 ARG 44 HB2 0.06 0.14 0.35 -0.04 1.90 2.41 1t6wA12 ARG 44 HB3 0.01 -0.07 0.30 -0.04 1.80 2.00 1t6wA12 ARG 44 HG2 0.05 -0.05 0.07 -0.04 1.67 1.69 1t6wA12 ARG 44 HG3 0.08 -0.04 0.05 -0.04 1.67 1.72 1t6wA12 ARG 44 HD2 0.10 -0.03 0.14 -0.04 3.22 3.38 1t6wA12 ARG 44 HD3 0.09 -0.06 0.08 -0.04 3.22 3.29 1t6wA12 LYS 45 H -0.16 0.27 0.41 -0.55 8.42 8.38 1t6wA12 LYS 45 HA -0.04 -0.02 0.41 -0.75 4.32 3.92 1t6wA12 LYS 45 HB2 -0.01 -0.03 -0.34 -0.04 1.87 1.45 1t6wA12 LYS 45 HB3 -0.03 0.04 0.23 -0.04 1.79 1.98 1t6wA12 LYS 45 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 1t6wA12 LYS 45 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 1t6wA12 LYS 45 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1t6wA12 LYS 45 HD3 -0.02 0.04 -0.15 -0.04 1.68 1.51 1t6wA12 LYS 45 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1t6wA12 LYS 45 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1t6wA12 MET 46 H -0.11 0.36 -0.83 -0.55 8.47 7.34 1t6wA12 MET 46 HA -0.06 -0.04 0.30 -0.75 4.52 3.97 1t6wA12 MET 46 HB2 -0.11 -0.07 -0.15 -0.04 2.15 1.78 1t6wA12 MET 46 HB3 -0.08 0.09 -0.13 -0.04 2.03 1.88 1t6wA12 MET 46 HG2 -0.04 -0.01 -0.01 -0.04 2.63 2.53 1t6wA12 MET 46 HG3 -0.04 -0.03 0.03 -0.04 2.56 2.48 1t6wA12 MET 46 HE3 -0.02 0.02 0.05 -0.04 2.10 2.11 1t6wA12 LYS 47 H -0.04 0.01 0.15 -0.55 8.42 7.98 1t6wA12 LYS 47 HA -0.04 0.09 0.45 -0.75 4.32 4.07 1t6wA12 LYS 47 HB2 -0.01 -0.08 0.18 -0.04 1.87 1.92 1t6wA12 LYS 47 HB3 0.01 0.10 0.03 -0.04 1.79 1.89 1t6wA12 LYS 47 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.49 1t6wA12 LYS 47 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 1t6wA12 LYS 47 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1t6wA12 LYS 47 HD3 -0.00 0.09 0.11 -0.04 1.68 1.83 1t6wA12 LYS 47 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1t6wA12 LYS 47 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1t6wA12 PRO 48 HA 0.01 0.15 0.51 -0.51 4.44 4.60 1t6wA12 PRO 48 HB2 0.11 -0.10 0.15 -0.04 2.28 2.40 1t6wA12 PRO 48 HB3 -0.00 -0.11 0.28 -0.04 2.02 2.15 1t6wA12 PRO 48 HG2 0.04 -0.05 -0.04 -0.04 2.03 1.95 1t6wA12 PRO 48 HG3 0.07 0.02 0.08 -0.04 2.03 2.16 1t6wA12 PRO 48 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 1t6wA12 PRO 48 HD3 -0.05 0.25 0.24 -0.04 3.65 4.06 1t6wA12 PHE 49 H 0.17 0.53 0.24 -0.55 8.34 8.73 1t6wA12 PHE 49 HA 0.01 0.18 0.79 -0.75 4.62 4.85 1t6wA12 PHE 49 HB2 -0.00 0.13 -0.13 -0.04 3.15 3.10 1t6wA12 PHE 49 HB3 0.01 -0.12 0.13 -0.04 3.06 3.03 1t6wA12 PHE 49 HD2 0.01 -0.06 -0.14 -0.04 7.28 7.04 1t6wA12 PHE 49 HE2 0.00 0.03 -0.20 -0.04 7.38 7.17 1t6wA12 PHE 49 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 1t6wA12 LEU 50 H -0.26 0.24 -0.01 -0.55 8.37 7.79 1t6wA12 LEU 50 HA -0.15 0.15 0.87 -0.75 4.35 4.47 1t6wA12 LEU 50 HB2 -0.10 0.01 0.09 -0.04 1.64 1.59 1t6wA12 LEU 50 HB3 -0.08 0.01 -0.05 -0.04 1.64 1.48 1t6wA12 LEU 50 HG 0.00 -0.04 -0.11 -0.04 1.64 1.45 1t6wA12 LEU 50 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1t6wA12 LEU 50 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1t6wA12 LYS 51 H -0.23 0.59 0.11 -0.55 8.42 8.34 1t6wA12 LYS 51 HA -0.36 0.01 0.27 -0.75 4.32 3.49 1t6wA12 LYS 51 HB2 -0.01 0.07 0.22 -0.04 1.87 2.10 1t6wA12 LYS 51 HB3 0.02 -0.03 0.19 -0.04 1.79 1.92 1t6wA12 LYS 51 HG2 0.15 -0.07 -0.17 -0.04 1.46 1.33 1t6wA12 LYS 51 HG3 0.11 0.01 0.10 -0.04 1.46 1.65 1t6wA12 LYS 51 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1t6wA12 LYS 51 HD3 0.23 -0.08 -0.05 -0.04 1.68 1.74 1t6wA12 LYS 51 HE2 0.09 0.02 0.08 -0.04 2.99 3.14 1t6wA12 LYS 51 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1t6wA12 SER 52 H 0.11 0.18 -0.27 -0.55 8.46 7.93 1t6wA12 SER 52 HA -0.02 0.15 0.38 -0.75 4.49 4.24 1t6wA12 SER 52 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.95 1t6wA12 SER 52 HB3 0.04 0.33 0.09 -0.04 3.93 4.34 1t6wA12 GLY 53 H -0.03 0.20 0.14 -0.55 8.43 8.19 1t6wA12 GLY 53 HA2 -0.03 0.15 0.41 -0.51 4.01 4.03 1t6wA12 GLY 53 HA3 -0.05 0.05 0.36 -0.51 4.01 3.85 1t6wA12 ALA 54 H -0.15 -0.02 -0.75 -0.55 8.40 6.93 1t6wA12 ALA 54 HA -0.25 0.09 0.46 -0.75 4.34 3.88 1t6wA12 ALA 54 HB3 -0.53 -0.00 0.03 -0.04 1.41 0.86 1t6wA12 PHE 55 H -0.07 0.38 -0.45 -0.55 8.34 7.65 1t6wA12 PHE 55 HA -0.11 0.40 0.98 -0.75 4.62 5.14 1t6wA12 PHE 55 HB2 -0.09 0.01 0.02 -0.04 3.15 3.04 1t6wA12 PHE 55 HB3 -0.15 -0.09 -0.03 -0.04 3.06 2.75 1t6wA12 PHE 55 HD2 -0.09 -0.02 -0.11 -0.04 7.28 7.01 1t6wA12 PHE 55 HE2 -0.00 0.00 -0.13 -0.04 7.38 7.21 1t6wA12 PHE 55 HZ 0.04 -0.00 -0.13 -0.04 7.32 7.20 1t6wA12 GLU 56 H 0.02 0.24 0.18 -0.55 8.60 8.50 1t6wA12 GLU 56 HA -0.00 0.10 0.68 -0.75 4.29 4.31 1t6wA12 GLU 56 HB2 -0.04 0.04 -0.05 -0.04 2.09 1.99 1t6wA12 GLU 56 HB3 -0.03 -0.04 -0.11 -0.04 1.99 1.76 1t6wA12 GLU 56 HG2 -0.02 0.32 0.03 -0.04 2.34 2.63 1t6wA12 GLU 56 HG3 -0.04 -0.01 -0.14 -0.04 2.34 2.11 1t6wA12 ILE 57 H -0.01 0.17 0.04 -0.55 8.25 7.90 1t6wA12 ILE 57 HA -0.12 0.29 0.67 -0.75 4.18 4.26 1t6wA12 ILE 57 HB 0.02 -0.06 0.02 -0.04 1.89 1.83 1t6wA12 ILE 57 HG12 -0.02 0.09 -0.12 -0.04 1.49 1.40 1t6wA12 ILE 57 HG13 0.07 0.11 -0.14 -0.04 1.21 1.21 1t6wA12 ILE 57 HG23 0.06 -0.01 0.08 -0.04 0.93 1.02 1t6wA12 ILE 57 HD13 0.22 -0.01 -0.13 -0.04 0.88 0.91 1t6wA12 LEU 58 H -0.07 0.41 0.20 -0.55 8.37 8.36 1t6wA12 LEU 58 HA -0.03 0.08 0.24 -0.75 4.35 3.88 1t6wA12 LEU 58 HB2 -0.02 0.06 -0.02 -0.04 1.64 1.62 1t6wA12 LEU 58 HB3 0.01 -0.24 -0.05 -0.04 1.64 1.32 1t6wA12 LEU 58 HG -0.02 -0.05 0.04 -0.04 1.64 1.58 1t6wA12 LEU 58 HD13 -0.04 0.04 -0.07 -0.04 0.93 0.82 1t6wA12 LEU 58 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.76 1t6wA12 ALA 59 H -0.02 0.14 0.14 -0.55 8.40 8.11 1t6wA12 ALA 59 HA -0.06 0.19 0.48 -0.75 4.34 4.20 1t6wA12 ALA 59 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1t6wA12 ASN 60 H -0.00 0.00 -0.31 -0.55 8.53 7.67 1t6wA12 ASN 60 HA -0.07 0.22 0.70 -0.75 4.76 4.87 1t6wA12 ASN 60 HB2 -0.05 0.05 0.13 -0.04 2.88 2.97 1t6wA12 ASN 60 HB3 -0.03 0.02 0.01 -0.04 2.79 2.75 1t6wA12 ASN 60 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 1t6wA12 ASN 60 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 1t6wA12 GLY 61 H 0.02 0.36 -0.78 -0.55 8.43 7.49 1t6wA12 GLY 61 HA2 0.18 0.10 0.14 -0.51 4.01 3.93 1t6wA12 GLY 61 HA3 0.48 0.00 0.25 -0.51 4.01 4.23 1t6wA12 ASP 62 H 0.13 -0.06 -0.44 -0.55 8.40 7.48 1t6wA12 ASP 62 HA 0.48 0.30 0.78 -0.75 4.63 5.43 1t6wA12 ASP 62 HB2 0.11 -0.10 -0.15 -0.04 2.71 2.53 1t6wA12 ASP 62 HB3 0.00 -0.04 -0.17 -0.04 2.70 2.46 1t6wA12 LEU 63 H -0.38 0.35 0.18 -0.55 8.37 7.98 1t6wA12 LEU 63 HA -0.61 0.15 0.83 -0.75 4.35 3.97 1t6wA12 LEU 63 HB2 -2.73 0.05 -0.02 -0.04 1.64 -1.10 1t6wA12 LEU 63 HB3 -0.88 -0.08 0.13 -0.04 1.64 0.77 1t6wA12 LEU 63 HG -0.34 0.01 -0.24 -0.04 1.64 1.02 1t6wA12 LEU 63 HD13 -0.78 0.01 -0.15 -0.04 0.93 -0.03 1t6wA12 LEU 63 HD23 -0.43 0.01 -0.15 -0.04 0.89 0.28 1t6wA12 LYS 64 H -0.18 0.39 0.19 -0.55 8.42 8.27 1t6wA12 LYS 64 HA -0.12 0.19 1.03 -0.75 4.32 4.67 1t6wA12 LYS 64 HB2 -0.08 0.05 0.09 -0.04 1.87 1.88 1t6wA12 LYS 64 HB3 -0.07 -0.04 0.11 -0.04 1.79 1.75 1t6wA12 LYS 64 HG2 -0.08 -0.00 -0.02 -0.04 1.46 1.33 1t6wA12 LYS 64 HG3 -0.06 -0.06 -0.06 -0.04 1.46 1.24 1t6wA12 LYS 64 HD2 -0.09 0.09 -0.40 -0.04 1.69 1.25 1t6wA12 LYS 64 HD3 -0.08 -0.02 -0.10 -0.04 1.68 1.45 1t6wA12 LYS 64 HE2 -0.05 -0.03 -0.11 -0.04 2.99 2.75 1t6wA12 LYS 64 HE3 -0.06 0.03 -0.15 -0.04 2.99 2.76 1t6wA12 ILE 65 H -0.10 0.62 0.27 -0.55 8.25 8.49 1t6wA12 ILE 65 HA -0.13 0.26 0.80 -0.75 4.18 4.35 1t6wA12 ILE 65 HB -0.10 -0.01 -0.09 -0.04 1.89 1.65 1t6wA12 ILE 65 HG12 0.09 -0.07 -0.21 -0.04 1.49 1.26 1t6wA12 ILE 65 HG13 -0.10 0.27 -0.01 -0.04 1.21 1.33 1t6wA12 ILE 65 HG23 -0.13 0.00 -0.19 -0.04 0.93 0.58 1t6wA12 ILE 65 HD13 -0.04 -0.02 -0.18 -0.04 0.88 0.61 1t6wA12 LYS 66 H -0.27 0.58 0.24 -0.55 8.42 8.41 1t6wA12 LYS 66 HA -0.12 0.08 0.53 -0.75 4.32 4.05 1t6wA12 LYS 66 HB2 -0.11 -0.02 0.01 -0.04 1.87 1.71 1t6wA12 LYS 66 HB3 -0.16 0.09 0.04 -0.04 1.79 1.72 1t6wA12 LYS 66 HG2 -0.24 -0.02 0.18 -0.04 1.46 1.33 1t6wA12 LYS 66 HG3 -0.13 0.07 -0.20 -0.04 1.46 1.15 1t6wA12 LYS 66 HD2 -0.12 0.10 -0.07 -0.04 1.69 1.55 1t6wA12 LYS 66 HD3 -0.15 -0.09 -0.06 -0.04 1.68 1.34 1t6wA12 LYS 66 HE2 -0.08 -0.04 -0.07 -0.04 2.99 2.77 1t6wA12 LYS 66 HE3 -0.08 0.01 -0.10 -0.04 2.99 2.78 1t6wA12 ASN 67 H -0.18 0.10 -0.05 -0.55 8.53 7.85 1t6wA12 ASN 67 HA -0.07 0.23 0.37 -0.75 4.76 4.53 1t6wA12 ASN 67 HB2 -0.09 -0.09 -0.13 -0.04 2.88 2.52 1t6wA12 ASN 67 HB3 -0.06 -0.01 -0.02 -0.04 2.79 2.67 1t6wA12 ASN 67 HD21 -0.06 0.48 0.05 -0.04 7.03 7.46 1t6wA12 ASN 67 HD22 -0.03 0.03 0.10 -0.04 7.74 7.80 1t6wA12 LEU 68 H -0.04 0.63 0.05 -0.55 8.37 8.46 1t6wA12 LEU 68 HA -0.01 0.03 0.29 -0.75 4.35 3.91 1t6wA12 LEU 68 HB2 0.05 -0.01 0.13 -0.04 1.64 1.77 1t6wA12 LEU 68 HB3 0.05 -0.06 -0.23 -0.04 1.64 1.35 1t6wA12 LEU 68 HG -0.03 0.07 -0.13 -0.04 1.64 1.51 1t6wA12 LEU 68 HD13 0.17 -0.02 -0.11 -0.04 0.93 0.94 1t6wA12 LEU 68 HD23 0.03 -0.03 -0.24 -0.04 0.89 0.61 1t6wA12 THR 69 H 0.04 0.22 0.14 -0.55 8.28 8.14 1t6wA12 THR 69 HA 0.02 0.17 0.71 -0.75 4.39 4.54 1t6wA12 THR 69 HB 0.02 -0.12 0.05 -0.04 4.32 4.23 1t6wA12 THR 69 HG23 -0.01 0.08 -0.14 -0.04 1.22 1.11 1t6wA12 ARG 70 H 0.02 0.21 0.13 -0.55 8.46 8.28 1t6wA12 ARG 70 HA 0.03 0.12 0.41 -0.75 4.34 4.14 1t6wA12 ARG 70 HB2 0.02 0.09 0.02 -0.04 1.90 1.98 1t6wA12 ARG 70 HB3 0.02 0.05 0.14 -0.04 1.80 1.97 1t6wA12 ARG 70 HG2 0.02 0.07 0.11 -0.04 1.67 1.83 1t6wA12 ARG 70 HG3 0.02 -0.22 0.19 -0.04 1.67 1.63 1t6wA12 ARG 70 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 1t6wA12 ARG 70 HD3 0.02 0.06 0.01 -0.04 3.22 3.26 1t6wA12 ASP 71 H 0.03 0.08 -0.07 -0.55 8.40 7.89 1t6wA12 ASP 71 HA 0.03 0.12 0.34 -0.75 4.63 4.35 1t6wA12 ASP 71 HB2 0.05 0.07 -0.02 -0.04 2.71 2.76 1t6wA12 ASP 71 HB3 0.03 0.00 0.08 -0.04 2.70 2.77 1t6wA12 ASP 72 H 0.08 0.08 -0.88 -0.55 8.40 7.13 1t6wA12 ASP 72 HA 0.21 0.07 0.35 -0.75 4.63 4.50 1t6wA12 ASP 72 HB2 0.12 -0.14 0.05 -0.04 2.71 2.69 1t6wA12 ASP 72 HB3 0.12 0.01 -0.07 -0.04 2.70 2.71 1t6wA12 SER 73 H 0.06 0.60 -0.24 -0.55 8.46 8.34 1t6wA12 SER 73 HA 0.07 0.16 0.60 -0.75 4.49 4.57 1t6wA12 SER 73 HB2 0.03 -0.08 0.21 -0.04 3.95 4.07 1t6wA12 SER 73 HB3 0.02 0.00 0.21 -0.04 3.93 4.11 1t6wA12 GLY 74 H 0.09 0.48 0.40 -0.55 8.43 8.85 1t6wA12 GLY 74 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.80 1t6wA12 GLY 74 HA3 -0.03 0.10 0.52 -0.51 4.01 4.09 1t6wA12 THR 75 H -0.06 0.16 0.16 -0.55 8.28 7.99 1t6wA12 THR 75 HA 0.10 0.32 1.20 -0.75 4.39 5.26 1t6wA12 THR 75 HB -0.02 -0.07 0.13 -0.04 4.32 4.31 1t6wA12 THR 75 HG23 0.00 0.00 -0.21 -0.04 1.22 0.98 1t6wA12 TYR 76 H 0.29 0.71 0.29 -0.55 8.29 9.03 1t6wA12 TYR 76 HA 0.07 0.20 0.95 -0.75 4.56 5.02 1t6wA12 TYR 76 HB2 0.18 -0.03 0.03 -0.04 3.06 3.20 1t6wA12 TYR 76 HB3 0.33 0.00 -0.11 -0.04 2.98 3.15 1t6wA12 TYR 76 HD2 0.14 -0.02 -0.25 -0.04 7.15 6.99 1t6wA12 TYR 76 HE2 -0.02 0.09 -0.14 -0.04 6.85 6.74 1t6wA12 ASN 77 H 0.04 0.78 0.37 -0.55 8.53 9.18 1t6wA12 ASN 77 HA -0.06 0.28 1.25 -0.75 4.76 5.49 1t6wA12 ASN 77 HB2 -0.04 0.01 0.12 -0.04 2.88 2.93 1t6wA12 ASN 77 HB3 -0.06 -0.05 -0.01 -0.04 2.79 2.62 1t6wA12 ASN 77 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.88 1t6wA12 ASN 77 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.57 1t6wA12 VAL 78 H -0.23 0.69 0.37 -0.55 8.24 8.51 1t6wA12 VAL 78 HA -0.51 0.44 1.19 -0.75 4.13 4.49 1t6wA12 VAL 78 HB -0.57 -0.08 0.03 -0.04 2.12 1.46 1t6wA12 VAL 78 HG13 -1.43 0.05 -0.04 -0.04 0.97 -0.49 1t6wA12 VAL 78 HG23 -0.82 -0.02 -0.13 -0.04 0.95 -0.06 1t6wA12 THR 79 H -0.28 0.50 0.34 -0.55 8.28 8.29 1t6wA12 THR 79 HA -0.06 0.23 1.10 -0.75 4.39 4.89 1t6wA12 THR 79 HB 0.07 -0.05 0.15 -0.04 4.32 4.45 1t6wA12 THR 79 HG23 0.13 0.01 -0.04 -0.04 1.22 1.28 1t6wA12 VAL 80 H -0.10 0.78 0.29 -0.55 8.24 8.66 1t6wA12 VAL 80 HA -0.02 0.21 0.93 -0.75 4.13 4.49 1t6wA12 VAL 80 HB -0.08 -0.14 0.28 -0.04 2.12 2.14 1t6wA12 VAL 80 HG13 0.16 -0.01 -0.07 -0.04 0.97 1.01 1t6wA12 VAL 80 HG23 -0.71 -0.01 -0.03 -0.04 0.95 0.15 1t6wA12 TYR 81 H 0.22 0.92 0.50 -0.55 8.29 9.37 1t6wA12 TYR 81 HA -0.00 0.09 1.20 -0.75 4.56 5.09 1t6wA12 TYR 81 HB2 0.02 -0.14 0.18 -0.04 3.06 3.08 1t6wA12 TYR 81 HB3 0.01 0.04 0.13 -0.04 2.98 3.12 1t6wA12 TYR 81 HD2 -0.02 -0.14 -0.58 -0.04 7.15 6.37 1t6wA12 TYR 81 HE2 -0.04 -0.03 -0.15 -0.04 6.85 6.60 1t6wA12 SER 82 H 0.05 0.29 0.06 -0.55 8.46 8.31 1t6wA12 SER 82 HA 0.09 0.31 0.81 -0.75 4.49 4.94 1t6wA12 SER 82 HB2 0.03 -0.19 0.12 -0.04 3.95 3.87 1t6wA12 SER 82 HB3 0.04 0.13 0.11 -0.04 3.93 4.17 1t6wA12 THR 83 H 0.05 0.36 0.29 -0.55 8.28 8.43 1t6wA12 THR 83 HA 0.06 0.13 0.46 -0.75 4.39 4.29 1t6wA12 THR 83 HB 0.03 0.01 0.07 -0.04 4.32 4.40 1t6wA12 THR 83 HG23 0.05 0.02 0.01 -0.04 1.22 1.25 1t6wA12 ASN 84 H 0.03 -0.03 -0.32 -0.55 8.53 7.66 1t6wA12 ASN 84 HA 0.02 0.23 0.62 -0.75 4.76 4.87 1t6wA12 ASN 84 HB2 0.01 -0.03 0.05 -0.04 2.88 2.87 1t6wA12 ASN 84 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.69 1t6wA12 ASN 84 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1t6wA12 ASN 84 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 1t6wA12 GLY 85 H 0.06 0.32 -0.58 -0.55 8.43 7.68 1t6wA12 GLY 85 HA2 0.12 0.07 0.28 -0.51 4.01 3.97 1t6wA12 GLY 85 HA3 0.05 0.10 0.45 -0.51 4.01 4.10 1t6wA12 THR 86 H -0.01 -0.13 -0.22 -0.55 8.28 7.37 1t6wA12 THR 86 HA -0.18 0.30 0.76 -0.75 4.39 4.51 1t6wA12 THR 86 HB -0.09 -0.01 -0.02 -0.04 4.32 4.16 1t6wA12 THR 86 HG23 -0.08 0.05 0.01 -0.04 1.22 1.17 1t6wA12 ARG 87 H -0.21 0.21 0.07 -0.55 8.46 7.97 1t6wA12 ARG 87 HA -0.40 0.25 1.08 -0.75 4.34 4.52 1t6wA12 ARG 87 HB2 -0.20 -0.00 0.12 -0.04 1.90 1.78 1t6wA12 ARG 87 HB3 -0.25 0.05 -0.07 -0.04 1.80 1.50 1t6wA12 ARG 87 HG2 -1.17 0.08 -0.26 -0.04 1.67 0.27 1t6wA12 ARG 87 HG3 -0.43 -0.09 -0.13 -0.04 1.67 0.98 1t6wA12 ARG 87 HD2 -0.15 -0.00 -0.04 -0.04 3.22 2.99 1t6wA12 ARG 87 HD3 -0.15 0.01 -0.08 -0.04 3.22 2.96 1t6wA12 ILE 88 H -0.02 0.20 0.12 -0.55 8.25 7.99 1t6wA12 ILE 88 HA -0.01 0.00 0.38 -0.75 4.18 3.80 1t6wA12 ILE 88 HB 0.06 -0.03 -0.02 -0.04 1.89 1.86 1t6wA12 ILE 88 HG12 0.05 -0.14 -0.31 -0.04 1.49 1.06 1t6wA12 ILE 88 HG13 0.09 0.04 -0.20 -0.04 1.21 1.10 1t6wA12 ILE 88 HG23 0.07 0.00 -0.10 -0.04 0.93 0.86 1t6wA12 ILE 88 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1t6wA12 LEU 89 H -0.02 0.21 0.11 -0.55 8.37 8.13 1t6wA12 LEU 89 HA -0.03 0.18 0.78 -0.75 4.35 4.53 1t6wA12 LEU 89 HB2 0.01 0.11 -0.03 -0.04 1.64 1.69 1t6wA12 LEU 89 HB3 -0.00 -0.10 -0.01 -0.04 1.64 1.48 1t6wA12 LEU 89 HG -0.05 -0.01 -0.24 -0.04 1.64 1.29 1t6wA12 LEU 89 HD13 0.02 0.06 -0.05 -0.04 0.93 0.91 1t6wA12 LEU 89 HD23 -0.18 -0.04 -0.30 -0.04 0.89 0.33 1t6wA12 ASN 90 H -0.05 0.23 0.11 -0.55 8.53 8.27 1t6wA12 ASN 90 HA -0.10 0.38 1.20 -0.75 4.76 5.48 1t6wA12 ASN 90 HB2 -0.05 -0.03 -0.01 -0.04 2.88 2.74 1t6wA12 ASN 90 HB3 -0.05 -0.02 0.18 -0.04 2.79 2.86 1t6wA12 ASN 90 HD21 -0.06 0.04 0.08 -0.04 7.03 7.05 1t6wA12 ASN 90 HD22 -0.05 -0.06 -0.14 -0.04 7.74 7.44 1t6wA12 LYS 91 H -0.16 0.50 0.32 -0.55 8.42 8.52 1t6wA12 LYS 91 HA -0.06 0.21 1.04 -0.75 4.32 4.76 1t6wA12 LYS 91 HB2 -0.16 -0.03 0.06 -0.04 1.87 1.69 1t6wA12 LYS 91 HB3 -0.06 -0.01 0.09 -0.04 1.79 1.76 1t6wA12 LYS 91 HG2 -0.08 -0.11 -0.42 -0.04 1.46 0.81 1t6wA12 LYS 91 HG3 -0.07 0.09 -0.08 -0.04 1.46 1.36 1t6wA12 LYS 91 HD2 -0.01 0.07 -0.02 -0.04 1.69 1.68 1t6wA12 LYS 91 HD3 -0.02 -0.04 0.07 -0.04 1.68 1.64 1t6wA12 LYS 91 HE2 -0.04 0.10 -0.16 -0.04 2.99 2.85 1t6wA12 LYS 91 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1t6wA12 ALA 92 H -0.03 0.21 0.21 -0.55 8.40 8.24 1t6wA12 ALA 92 HA -0.02 0.37 1.07 -0.75 4.34 5.01 1t6wA12 ALA 92 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 1t6wA12 LEU 93 H 0.08 0.80 0.37 -0.55 8.37 9.07 1t6wA12 LEU 93 HA 0.04 0.10 1.02 -0.75 4.35 4.76 1t6wA12 LEU 93 HB2 0.11 -0.01 -0.03 -0.04 1.64 1.67 1t6wA12 LEU 93 HB3 0.06 0.25 0.18 -0.04 1.64 2.09 1t6wA12 LEU 93 HG 0.03 -0.06 -0.21 -0.04 1.64 1.36 1t6wA12 LEU 93 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1t6wA12 LEU 93 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.92 1t6wA12 ASP 94 H 0.02 0.10 -0.32 -0.55 8.40 7.65 1t6wA12 ASP 94 HA 0.05 0.28 1.08 -0.75 4.63 5.29 1t6wA12 ASP 94 HB2 -0.04 -0.09 0.15 -0.04 2.71 2.69 1t6wA12 ASP 94 HB3 -0.10 0.02 0.02 -0.04 2.70 2.60 1t6wA12 LEU 95 H 0.04 0.76 0.39 -0.55 8.37 9.02 1t6wA12 LEU 95 HA -0.08 0.16 0.99 -0.75 4.35 4.67 1t6wA12 LEU 95 HB2 0.14 -0.02 -0.16 -0.04 1.64 1.56 1t6wA12 LEU 95 HB3 0.16 0.05 0.09 -0.04 1.64 1.90 1t6wA12 LEU 95 HG -0.10 0.06 -0.09 -0.04 1.64 1.47 1t6wA12 LEU 95 HD13 -0.22 0.00 -0.17 -0.04 0.93 0.50 1t6wA12 LEU 95 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.57 1t6wA12 ARG 96 H -0.22 0.68 0.26 -0.55 8.46 8.62 1t6wA12 ARG 96 HA -0.09 0.12 1.02 -0.75 4.34 4.64 1t6wA12 ARG 96 HB2 -0.27 -0.03 -0.04 -0.04 1.90 1.52 1t6wA12 ARG 96 HB3 -0.29 0.01 0.01 -0.04 1.80 1.49 1t6wA12 ARG 96 HG2 -0.67 -0.05 0.04 -0.04 1.67 0.95 1t6wA12 ARG 96 HG3 -0.98 0.03 0.24 -0.04 1.67 0.92 1t6wA12 ARG 96 HD2 -1.09 -0.02 -0.07 -0.04 3.22 2.00 1t6wA12 ARG 96 HD3 -4.18 -0.00 -0.06 -0.04 3.22 -1.07 1t6wA12 ILE 97 H -0.00 0.20 0.04 -0.55 8.25 7.93 1t6wA12 ILE 97 HA 0.06 0.17 0.60 -0.75 4.18 4.26 1t6wA12 ILE 97 HB 0.04 -0.01 -0.05 -0.04 1.89 1.82 1t6wA12 ILE 97 HG12 0.05 -0.12 -0.24 -0.04 1.49 1.13 1t6wA12 ILE 97 HG13 0.04 0.03 -0.49 -0.04 1.21 0.75 1t6wA12 ILE 97 HG23 0.06 -0.02 -0.52 -0.04 0.93 0.41 1t6wA12 ILE 97 HD13 0.06 0.04 -0.33 -0.04 0.88 0.61 1t6wA12 LEU 98 H 0.11 0.84 0.27 -0.55 8.37 9.04 1t6wA12 LEU 98 HA 0.09 -0.03 0.45 -0.75 4.35 4.11 1t6wA12 LEU 98 HB2 0.12 0.32 0.31 -0.04 1.64 2.35 1t6wA12 LEU 98 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 1t6wA12 LEU 98 HG 0.28 -0.00 0.03 -0.04 1.64 1.90 1t6wA12 LEU 98 HD13 0.15 0.01 -0.01 -0.04 0.93 1.04 1t6wA12 LEU 98 HD23 0.13 -0.03 0.03 -0.04 0.89 0.98 1t6wA12 GLU 99 H 0.05 0.12 0.15 -0.55 8.60 8.39 1t6wA12 GLU 99 HA 0.03 0.08 0.26 -0.75 4.29 3.91 1t6wA12 GLU 99 HB2 0.03 0.01 0.12 -0.04 2.09 2.20 1t6wA12 GLU 99 HB3 0.03 0.03 0.09 -0.04 1.99 2.09 1t6wA12 GLU 99 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 1t6wA12 GLU 99 HG3 0.03 0.01 0.09 -0.04 2.34 2.44