============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 14 0.840 1.745 -2.908 -5.353 -99.200 -91.000 TYR 20 0.840 6.961 5.937 -3.805 -99.200 -91.000 TRP 44 1.040 -13.546 6.467 -0.407 -99.200 -91.000 TRP6 44 1.020 -12.486 4.634 -1.449 -99.200 -91.000 PHE 58 1.000 7.854 27.341 -14.241 -99.200 -91.000 PHE 65 1.000 13.334 12.491 -11.845 -99.200 -91.000 TRP 72 1.040 3.756 14.889 -17.647 -99.200 -91.000 TRP6 72 1.020 3.353 13.434 -15.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3cA12 MET 1 HA -0.00 -0.12 0.18 -0.75 4.52 3.81 2h3cA12 MET 1 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 2h3cA12 MET 1 HB3 -0.00 -0.02 -0.07 -0.04 2.03 1.89 2h3cA12 MET 1 HG2 -0.00 0.01 0.03 -0.04 2.63 2.63 2h3cA12 MET 1 HG3 -0.00 0.01 0.01 -0.04 2.56 2.53 2h3cA12 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 2h3cA12 LYS 2 H -0.00 0.03 0.02 -0.55 8.42 7.92 2h3cA12 LYS 2 HA -0.00 -0.08 0.39 -0.75 4.32 3.87 2h3cA12 LYS 2 HB2 -0.00 0.29 -0.10 -0.04 1.87 2.02 2h3cA12 LYS 2 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.70 2h3cA12 LYS 2 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 2h3cA12 LYS 2 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.37 2h3cA12 LYS 2 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 2h3cA12 LYS 2 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 2h3cA12 LYS 2 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 2h3cA12 LYS 2 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2h3cA12 GLN 3 H -0.01 0.09 0.10 -0.55 8.47 8.11 2h3cA12 GLN 3 HA -0.01 0.18 0.76 -0.75 4.36 4.54 2h3cA12 GLN 3 HB2 -0.01 0.04 -0.01 -0.04 2.15 2.14 2h3cA12 GLN 3 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 2h3cA12 GLN 3 HG2 -0.01 -0.01 -0.11 -0.04 2.40 2.23 2h3cA12 GLN 3 HG3 -0.01 -0.03 -0.61 -0.04 2.39 1.70 2h3cA12 GLN 3 HE21 -0.01 -0.04 -0.12 -0.04 6.97 6.76 2h3cA12 GLN 3 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2h3cA12 ARG 4 H -0.01 0.23 0.12 -0.55 8.46 8.25 2h3cA12 ARG 4 HA -0.01 0.06 0.49 -0.75 4.34 4.12 2h3cA12 ARG 4 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 2h3cA12 ARG 4 HB3 -0.01 -0.02 0.13 -0.04 1.80 1.85 2h3cA12 ARG 4 HG2 -0.02 -0.04 -0.16 -0.04 1.67 1.42 2h3cA12 ARG 4 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.58 2h3cA12 ARG 4 HD2 -0.01 0.02 0.00 -0.04 3.22 3.18 2h3cA12 ARG 4 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.10 2h3cA12 ILE 5 H -0.02 0.27 0.22 -0.55 8.25 8.17 2h3cA12 ILE 5 HA -0.02 0.15 0.82 -0.75 4.18 4.37 2h3cA12 ILE 5 HB -0.02 0.01 0.01 -0.04 1.89 1.86 2h3cA12 ILE 5 HG12 -0.01 0.01 0.16 -0.04 1.49 1.61 2h3cA12 ILE 5 HG13 -0.02 -0.06 -0.12 -0.04 1.21 0.97 2h3cA12 ILE 5 HG23 -0.01 0.06 -0.05 -0.04 0.93 0.89 2h3cA12 ILE 5 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2h3cA12 THR 6 H -0.02 0.27 0.09 -0.55 8.28 8.07 2h3cA12 THR 6 HA -0.05 0.18 1.03 -0.75 4.39 4.79 2h3cA12 THR 6 HB -0.05 0.02 -0.05 -0.04 4.32 4.20 2h3cA12 THR 6 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.95 2h3cA12 VAL 7 H -0.08 0.21 0.05 -0.55 8.24 7.87 2h3cA12 VAL 7 HA -0.03 0.19 0.82 -0.75 4.13 4.35 2h3cA12 VAL 7 HB -0.02 0.08 -0.01 -0.04 2.12 2.12 2h3cA12 VAL 7 HG13 -0.06 -0.01 0.09 -0.04 0.97 0.95 2h3cA12 VAL 7 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.67 2h3cA12 THR 8 H -0.04 0.28 0.05 -0.55 8.28 8.03 2h3cA12 THR 8 HA -0.08 0.05 0.46 -0.75 4.39 4.07 2h3cA12 THR 8 HB -0.02 0.07 0.17 -0.04 4.32 4.49 2h3cA12 THR 8 HG23 -0.03 0.02 0.00 -0.04 1.22 1.16 2h3cA12 VAL 9 H -0.14 0.46 0.36 -0.55 8.24 8.36 2h3cA12 VAL 9 HA 0.01 0.02 0.46 -0.75 4.13 3.87 2h3cA12 VAL 9 HB 0.12 -0.37 0.26 -0.04 2.12 2.08 2h3cA12 VAL 9 HG13 -0.03 0.11 0.06 -0.04 0.97 1.06 2h3cA12 VAL 9 HG23 -0.38 0.02 0.08 -0.04 0.95 0.63 2h3cA12 ASP 10 H 0.11 -0.04 0.10 -0.55 8.40 8.02 2h3cA12 ASP 10 HA 0.09 -0.01 0.31 -0.75 4.63 4.27 2h3cA12 ASP 10 HB2 0.03 -0.06 -0.08 -0.04 2.71 2.56 2h3cA12 ASP 10 HB3 0.01 0.46 0.45 -0.04 2.70 3.59 2h3cA12 SER 11 H 0.05 -0.16 -0.57 -0.55 8.46 7.23 2h3cA12 SER 11 HA 0.03 0.29 0.89 -0.75 4.49 4.95 2h3cA12 SER 11 HB2 0.03 -0.09 0.08 -0.04 3.95 3.93 2h3cA12 SER 11 HB3 0.03 0.05 -0.01 -0.04 3.93 3.95 2h3cA12 ASP 12 H 0.05 0.08 0.07 -0.55 8.40 8.05 2h3cA12 ASP 12 HA 0.06 0.14 0.35 -0.75 4.63 4.43 2h3cA12 ASP 12 HB2 0.09 0.09 0.06 -0.04 2.71 2.91 2h3cA12 ASP 12 HB3 0.07 0.11 0.11 -0.04 2.70 2.95 2h3cA12 SER 13 H 0.10 -0.04 0.04 -0.55 8.46 8.02 2h3cA12 SER 13 HA 0.06 0.13 0.30 -0.75 4.49 4.23 2h3cA12 SER 13 HB2 0.08 -0.04 -0.17 -0.04 3.95 3.78 2h3cA12 SER 13 HB3 0.06 -0.03 0.20 -0.04 3.93 4.12 2h3cA12 TYR 14 H 0.18 0.01 0.12 -0.55 8.29 8.05 2h3cA12 TYR 14 HA -0.01 0.20 0.58 -0.75 4.56 4.58 2h3cA12 TYR 14 HB2 -0.01 0.11 0.13 -0.04 3.06 3.25 2h3cA12 TYR 14 HB3 -0.00 -0.18 0.22 -0.04 2.98 2.98 2h3cA12 TYR 14 HD2 -0.02 -0.05 0.02 -0.04 7.15 7.06 2h3cA12 TYR 14 HE2 -0.04 0.04 -0.02 -0.04 6.85 6.79 2h3cA12 GLN 15 H 0.05 0.05 0.00 -0.55 8.47 8.03 2h3cA12 GLN 15 HA -0.56 0.07 0.34 -0.75 4.36 3.45 2h3cA12 GLN 15 HB2 -0.07 0.14 -0.10 -0.04 2.15 2.08 2h3cA12 GLN 15 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 2h3cA12 GLN 15 HG2 0.08 -0.11 0.03 -0.04 2.40 2.36 2h3cA12 GLN 15 HG3 0.01 -0.13 -0.04 -0.04 2.39 2.19 2h3cA12 GLN 15 HE21 0.05 -0.05 -0.14 -0.04 6.97 6.78 2h3cA12 GLN 15 HE22 0.03 0.10 -0.05 -0.04 7.69 7.74 2h3cA12 LEU 16 H -0.08 0.11 -0.38 -0.55 8.37 7.48 2h3cA12 LEU 16 HA -0.03 0.10 0.26 -0.75 4.35 3.92 2h3cA12 LEU 16 HB2 -0.00 0.02 -0.01 -0.04 1.64 1.61 2h3cA12 LEU 16 HB3 0.02 0.05 -0.12 -0.04 1.64 1.55 2h3cA12 LEU 16 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 2h3cA12 LEU 16 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 2h3cA12 LEU 16 HD23 0.09 0.00 -0.02 -0.04 0.89 0.91 2h3cA12 LEU 17 H -0.22 0.27 -0.55 -0.55 8.37 7.31 2h3cA12 LEU 17 HA -0.38 0.11 0.61 -0.75 4.35 3.94 2h3cA12 LEU 17 HB2 -0.18 0.10 0.25 -0.04 1.64 1.77 2h3cA12 LEU 17 HB3 -0.30 0.07 0.18 -0.04 1.64 1.54 2h3cA12 LEU 17 HG -0.03 0.02 0.08 -0.04 1.64 1.66 2h3cA12 LEU 17 HD13 -0.09 0.08 0.13 -0.04 0.93 1.01 2h3cA12 LEU 17 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 2h3cA12 LYS 18 H -0.60 0.41 0.12 -0.55 8.42 7.80 2h3cA12 LYS 18 HA -0.30 -0.32 0.33 -0.75 4.32 3.27 2h3cA12 LYS 18 HB2 -0.16 0.05 0.03 -0.04 1.87 1.75 2h3cA12 LYS 18 HB3 -0.45 -0.04 0.04 -0.04 1.79 1.30 2h3cA12 LYS 18 HG2 -1.97 -0.09 -0.11 -0.04 1.46 -0.76 2h3cA12 LYS 18 HG3 -0.52 0.33 0.17 -0.04 1.46 1.40 2h3cA12 LYS 18 HD2 -0.07 0.04 -0.10 -0.04 1.69 1.51 2h3cA12 LYS 18 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.65 2h3cA12 LYS 18 HE2 -0.08 -0.15 0.01 -0.04 2.99 2.73 2h3cA12 LYS 18 HE3 -0.15 0.15 -0.07 -0.04 2.99 2.88 2h3cA12 ALA 19 H -0.28 0.57 -0.46 -0.55 8.40 7.68 2h3cA12 ALA 19 HA -0.09 0.01 0.36 -0.75 4.34 3.86 2h3cA12 ALA 19 HB3 -0.06 0.05 0.01 -0.04 1.41 1.36 2h3cA12 TYR 20 H -0.21 0.37 -0.39 -0.55 8.29 7.52 2h3cA12 TYR 20 HA -0.07 0.43 0.62 -0.75 4.56 4.79 2h3cA12 TYR 20 HB2 -0.05 -0.13 -0.27 -0.04 3.06 2.57 2h3cA12 TYR 20 HB3 -0.05 -0.10 -0.02 -0.04 2.98 2.77 2h3cA12 TYR 20 HD2 -0.03 0.05 -0.28 -0.04 7.15 6.86 2h3cA12 TYR 20 HE2 -0.01 -0.01 -0.09 -0.04 6.85 6.70 2h3cA12 ASP 21 H -0.31 0.11 -0.06 -0.55 8.40 7.59 2h3cA12 ASP 21 HA -0.07 0.04 0.31 -0.75 4.63 4.16 2h3cA12 ASP 21 HB2 0.03 0.19 0.25 -0.04 2.71 3.14 2h3cA12 ASP 21 HB3 0.11 -0.01 0.35 -0.04 2.70 3.11 2h3cA12 VAL 22 H -0.32 0.12 -0.02 -0.55 8.24 7.47 2h3cA12 VAL 22 HA -0.06 0.18 0.68 -0.75 4.13 4.18 2h3cA12 VAL 22 HB -0.11 0.22 -0.30 -0.04 2.12 1.88 2h3cA12 VAL 22 HG13 -1.20 0.03 -0.07 -0.04 0.97 -0.31 2h3cA12 VAL 22 HG23 0.03 -0.04 0.03 -0.04 0.95 0.93 2h3cA12 ASN 23 H -0.03 0.28 -0.01 -0.55 8.53 8.23 2h3cA12 ASN 23 HA 0.11 0.13 0.53 -0.75 4.76 4.77 2h3cA12 ASN 23 HB2 0.03 -0.00 0.26 -0.04 2.88 3.13 2h3cA12 ASN 23 HB3 0.10 0.07 0.18 -0.04 2.79 3.09 2h3cA12 ASN 23 HD21 0.09 0.01 0.05 -0.04 7.03 7.13 2h3cA12 ASN 23 HD22 0.03 0.09 0.02 -0.04 7.74 7.84 2h3cA12 ILE 24 H -0.01 0.87 -0.38 -0.55 8.25 8.18 2h3cA12 ILE 24 HA 0.01 -0.02 0.30 -0.75 4.18 3.71 2h3cA12 ILE 24 HB 0.02 0.05 0.07 -0.04 1.89 1.99 2h3cA12 ILE 24 HG12 0.10 0.02 -0.03 -0.04 1.49 1.53 2h3cA12 ILE 24 HG13 0.13 -0.04 -0.17 -0.04 1.21 1.08 2h3cA12 ILE 24 HG23 0.03 0.01 0.08 -0.04 0.93 1.01 2h3cA12 ILE 24 HD13 0.03 0.07 -0.20 -0.04 0.88 0.74 2h3cA12 SER 25 H 0.01 0.38 -0.81 -0.55 8.46 7.50 2h3cA12 SER 25 HA 0.01 0.12 0.40 -0.75 4.49 4.25 2h3cA12 SER 25 HB2 0.01 0.08 0.08 -0.04 3.95 4.08 2h3cA12 SER 25 HB3 0.01 0.06 0.11 -0.04 3.93 4.06 2h3cA12 GLY 26 H 0.01 0.05 -0.18 -0.55 8.43 7.77 2h3cA12 GLY 26 HA2 0.01 0.18 0.59 -0.51 4.01 4.28 2h3cA12 GLY 26 HA3 0.02 0.08 0.24 -0.51 4.01 3.84 2h3cA12 LEU 27 H 0.02 -0.07 -0.29 -0.55 8.37 7.48 2h3cA12 LEU 27 HA 0.03 0.10 0.34 -0.75 4.35 4.07 2h3cA12 LEU 27 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 2h3cA12 LEU 27 HB3 0.02 -0.08 0.17 -0.04 1.64 1.71 2h3cA12 LEU 27 HG 0.06 0.03 0.04 -0.04 1.64 1.72 2h3cA12 LEU 27 HD13 0.02 0.01 -0.07 -0.04 0.93 0.86 2h3cA12 LEU 27 HD23 0.04 0.01 0.03 -0.04 0.89 0.94 2h3cA12 VAL 28 H 0.01 0.46 0.04 -0.55 8.24 8.20 2h3cA12 VAL 28 HA -0.00 0.01 0.37 -0.75 4.13 3.75 2h3cA12 VAL 28 HB 0.00 0.30 0.14 -0.04 2.12 2.53 2h3cA12 VAL 28 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 2h3cA12 VAL 28 HG23 0.01 -0.03 0.03 -0.04 0.95 0.92 2h3cA12 SER 29 H -0.00 0.37 -0.08 -0.55 8.46 8.21 2h3cA12 SER 29 HA -0.01 0.01 0.36 -0.75 4.49 4.09 2h3cA12 SER 29 HB2 0.00 0.04 0.15 -0.04 3.95 4.10 2h3cA12 SER 29 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2h3cA12 THR 30 H 0.00 0.68 -0.28 -0.55 8.28 8.13 2h3cA12 THR 30 HA -0.00 0.02 0.53 -0.75 4.39 4.18 2h3cA12 THR 30 HB 0.01 0.15 0.20 -0.04 4.32 4.63 2h3cA12 THR 30 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 2h3cA12 THR 31 H 0.00 0.91 0.14 -0.55 8.28 8.79 2h3cA12 THR 31 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 2h3cA12 THR 31 HB -0.01 0.20 0.21 -0.04 4.32 4.68 2h3cA12 THR 31 HG23 -0.03 -0.04 -0.08 -0.04 1.22 1.03 2h3cA12 MET 32 H -0.01 0.88 -0.20 -0.55 8.47 8.58 2h3cA12 MET 32 HA -0.03 -0.03 0.35 -0.75 4.52 4.06 2h3cA12 MET 32 HB2 -0.01 0.13 0.16 -0.04 2.15 2.39 2h3cA12 MET 32 HB3 -0.02 -0.04 -0.04 -0.04 2.03 1.89 2h3cA12 MET 32 HG2 -0.03 -0.07 -0.05 -0.04 2.63 2.43 2h3cA12 MET 32 HG3 -0.02 -0.01 -0.50 -0.04 2.56 1.99 2h3cA12 MET 32 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.94 2h3cA12 GLN 33 H -0.01 0.68 0.01 -0.55 8.47 8.60 2h3cA12 GLN 33 HA -0.01 -0.01 0.37 -0.75 4.36 3.96 2h3cA12 GLN 33 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.22 2h3cA12 GLN 33 HB3 -0.01 0.16 0.28 -0.04 2.02 2.40 2h3cA12 GLN 33 HG2 -0.01 0.02 -0.12 -0.04 2.40 2.26 2h3cA12 GLN 33 HG3 -0.01 -0.06 -0.15 -0.04 2.39 2.14 2h3cA12 GLN 33 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.90 2h3cA12 GLN 33 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 2h3cA12 ASN 34 H -0.01 0.50 -0.36 -0.55 8.53 8.11 2h3cA12 ASN 34 HA -0.01 0.03 0.49 -0.75 4.76 4.52 2h3cA12 ASN 34 HB2 -0.01 0.15 0.20 -0.04 2.88 3.18 2h3cA12 ASN 34 HB3 -0.02 -0.02 0.04 -0.04 2.79 2.75 2h3cA12 ASN 34 HD21 -0.00 -0.00 -0.00 -0.04 7.03 6.98 2h3cA12 ASN 34 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 2h3cA12 GLU 35 H -0.03 0.64 0.10 -0.55 8.60 8.77 2h3cA12 GLU 35 HA -0.03 0.01 0.42 -0.75 4.29 3.93 2h3cA12 GLU 35 HB2 -0.05 0.14 0.15 -0.04 2.09 2.28 2h3cA12 GLU 35 HB3 -0.07 -0.06 0.08 -0.04 1.99 1.90 2h3cA12 GLU 35 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.24 2h3cA12 GLU 35 HG3 -0.09 -0.06 0.03 -0.04 2.34 2.18 2h3cA12 ALA 36 H -0.02 0.31 -0.66 -0.55 8.40 7.48 2h3cA12 ALA 36 HA -0.02 0.04 0.62 -0.75 4.34 4.22 2h3cA12 ALA 36 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.31 2h3cA12 ARG 37 H -0.01 0.54 0.03 -0.55 8.46 8.46 2h3cA12 ARG 37 HA -0.01 0.04 0.54 -0.75 4.34 4.16 2h3cA12 ARG 37 HB2 -0.01 0.21 0.34 -0.04 1.90 2.40 2h3cA12 ARG 37 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 2h3cA12 ARG 37 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.67 2h3cA12 ARG 37 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 2h3cA12 ARG 37 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.14 2h3cA12 ARG 37 HD3 -0.01 0.03 0.02 -0.04 3.22 3.23 2h3cA12 ARG 38 H -0.01 0.67 0.13 -0.55 8.46 8.69 2h3cA12 ARG 38 HA -0.01 0.07 0.45 -0.75 4.34 4.10 2h3cA12 ARG 38 HB2 -0.02 0.07 0.06 -0.04 1.90 1.97 2h3cA12 ARG 38 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.68 2h3cA12 ARG 38 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 2h3cA12 ARG 38 HG3 -0.01 -0.06 0.00 -0.04 1.67 1.56 2h3cA12 ARG 38 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 2h3cA12 ARG 38 HD3 -0.00 0.03 0.04 -0.04 3.22 3.25 2h3cA12 LEU 39 H -0.02 0.01 -0.91 -0.55 8.37 6.91 2h3cA12 LEU 39 HA -0.02 -0.09 0.33 -0.75 4.35 3.81 2h3cA12 LEU 39 HB2 -0.02 0.33 -0.03 -0.04 1.64 1.88 2h3cA12 LEU 39 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2h3cA12 LEU 39 HG -0.02 0.04 0.10 -0.04 1.64 1.72 2h3cA12 LEU 39 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2h3cA12 LEU 39 HD23 -0.01 -0.06 -0.14 -0.04 0.89 0.63 2h3cA12 ARG 40 H -0.02 -0.08 0.09 -0.55 8.46 7.90 2h3cA12 ARG 40 HA -0.00 0.23 0.92 -0.75 4.34 4.74 2h3cA12 ARG 40 HB2 -0.00 -0.00 -0.03 -0.04 1.90 1.82 2h3cA12 ARG 40 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.69 2h3cA12 ARG 40 HG2 0.00 -0.09 -0.01 -0.04 1.67 1.53 2h3cA12 ARG 40 HG3 0.00 0.00 0.11 -0.04 1.67 1.75 2h3cA12 ARG 40 HD2 -0.00 0.12 0.05 -0.04 3.22 3.34 2h3cA12 ARG 40 HD3 -0.00 0.24 -0.08 -0.04 3.22 3.34 2h3cA12 ALA 41 H -0.00 0.01 0.09 -0.55 8.40 7.95 2h3cA12 ALA 41 HA 0.01 -0.13 0.39 -0.75 4.34 3.85 2h3cA12 ALA 41 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2h3cA12 GLU 42 H 0.04 -0.01 0.05 -0.55 8.60 8.14 2h3cA12 GLU 42 HA 0.03 0.26 0.82 -0.75 4.29 4.64 2h3cA12 GLU 42 HB2 0.05 -0.11 0.06 -0.04 2.09 2.05 2h3cA12 GLU 42 HB3 0.05 0.06 0.01 -0.04 1.99 2.07 2h3cA12 GLU 42 HG2 0.03 0.01 -0.01 -0.04 2.34 2.33 2h3cA12 GLU 42 HG3 0.02 0.28 -0.28 -0.04 2.34 2.32 2h3cA12 ARG 43 H 0.10 0.08 0.03 -0.55 8.46 8.13 2h3cA12 ARG 43 HA 0.09 0.03 0.42 -0.75 4.34 4.12 2h3cA12 ARG 43 HB2 0.04 -0.01 0.00 -0.04 1.90 1.89 2h3cA12 ARG 43 HB3 0.04 0.21 0.25 -0.04 1.80 2.27 2h3cA12 ARG 43 HG2 0.05 -0.07 -0.58 -0.04 1.67 1.03 2h3cA12 ARG 43 HG3 0.06 -0.03 0.03 -0.04 1.67 1.68 2h3cA12 ARG 43 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2h3cA12 ARG 43 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2h3cA12 TRP 44 H 0.23 0.19 0.14 -0.55 7.97 7.98 2h3cA12 TRP 44 HA 0.00 0.19 1.00 -0.75 4.62 5.06 2h3cA12 TRP 44 HB2 0.00 -0.08 -0.00 -0.04 3.23 3.11 2h3cA12 TRP 44 HB3 0.00 0.01 0.04 -0.04 3.23 3.24 2h3cA12 TRP 44 HD1 0.01 0.01 0.06 -0.04 7.22 7.25 2h3cA12 TRP 44 HE1 0.01 -0.01 0.03 -0.04 10.20 10.18 2h3cA12 TRP 44 HE3 0.01 -0.07 -0.20 -0.04 7.59 7.28 2h3cA12 TRP 44 HZ2 0.01 -0.04 0.00 -0.04 7.44 7.38 2h3cA12 TRP 44 HZ3 0.01 -0.09 -0.05 -0.04 7.13 6.95 2h3cA12 TRP 44 HH2 0.01 -0.09 -0.01 -0.04 7.19 7.07 2h3cA12 LYS 45 H -0.70 0.14 0.17 -0.55 8.42 7.48 2h3cA12 LYS 45 HA -0.20 0.14 0.80 -0.75 4.32 4.30 2h3cA12 LYS 45 HB2 -0.20 0.03 0.09 -0.04 1.87 1.75 2h3cA12 LYS 45 HB3 -0.25 -0.02 0.06 -0.04 1.79 1.53 2h3cA12 LYS 45 HG2 -0.53 0.01 -0.46 -0.04 1.46 0.44 2h3cA12 LYS 45 HG3 -0.24 0.07 -0.11 -0.04 1.46 1.14 2h3cA12 LYS 45 HD2 -0.20 -0.00 -0.00 -0.04 1.69 1.45 2h3cA12 LYS 45 HD3 -0.40 -0.06 0.04 -0.04 1.68 1.22 2h3cA12 LYS 45 HE2 -0.19 0.08 -0.07 -0.04 2.99 2.77 2h3cA12 LYS 45 HE3 -0.14 -0.03 -0.01 -0.04 2.99 2.77 2h3cA12 VAL 46 H -0.20 0.14 0.19 -0.55 8.24 7.83 2h3cA12 VAL 46 HA -0.40 0.16 0.89 -0.75 4.13 4.03 2h3cA12 VAL 46 HB -0.03 0.01 -0.02 -0.04 2.12 2.04 2h3cA12 VAL 46 HG13 0.14 -0.00 -0.02 -0.04 0.97 1.05 2h3cA12 VAL 46 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 2h3cA12 GLU 47 H -0.09 0.05 0.10 -0.55 8.60 8.11 2h3cA12 GLU 47 HA -0.03 -0.02 0.37 -0.75 4.29 3.86 2h3cA12 GLU 47 HB2 -0.05 -0.05 -0.25 -0.04 2.09 1.70 2h3cA12 GLU 47 HB3 -0.07 0.11 0.26 -0.04 1.99 2.25 2h3cA12 GLU 47 HG2 -0.03 0.00 0.01 -0.04 2.34 2.29 2h3cA12 GLU 47 HG3 -0.03 0.10 0.02 -0.04 2.34 2.38 2h3cA12 ASN 48 H -0.02 0.18 0.17 -0.55 8.53 8.31 2h3cA12 ASN 48 HA -0.05 0.18 0.95 -0.75 4.76 5.09 2h3cA12 ASN 48 HB2 -0.00 -0.00 0.12 -0.04 2.88 2.95 2h3cA12 ASN 48 HB3 0.00 -0.00 -0.03 -0.04 2.79 2.72 2h3cA12 ASN 48 HD21 0.01 -0.14 0.07 -0.04 7.03 6.93 2h3cA12 ASN 48 HD22 0.02 0.07 0.07 -0.04 7.74 7.86 2h3cA12 GLN 49 H -0.03 0.12 0.17 -0.55 8.47 8.18 2h3cA12 GLN 49 HA -0.02 0.24 0.89 -0.75 4.36 4.72 2h3cA12 GLN 49 HB2 -0.04 -0.01 -0.00 -0.04 2.15 2.06 2h3cA12 GLN 49 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 2h3cA12 GLN 49 HG2 -0.02 0.08 0.01 -0.04 2.40 2.43 2h3cA12 GLN 49 HG3 -0.03 0.00 -0.05 -0.04 2.39 2.27 2h3cA12 GLN 49 HE21 -0.01 0.01 0.22 -0.04 6.97 7.15 2h3cA12 GLN 49 HE22 -0.01 -0.01 0.06 -0.04 7.69 7.69 2h3cA12 GLU 50 H -0.01 0.04 0.11 -0.55 8.60 8.19 2h3cA12 GLU 50 HA -0.00 0.23 0.95 -0.75 4.29 4.71 2h3cA12 GLU 50 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 2h3cA12 GLU 50 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.93 2h3cA12 GLU 50 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2h3cA12 GLU 50 HG3 0.00 -0.01 0.00 -0.04 2.34 2.30 2h3cA12 GLY 51 H 0.00 0.15 0.06 -0.55 8.43 8.10 2h3cA12 GLY 51 HA2 0.02 0.21 0.67 -0.51 4.01 4.39 2h3cA12 GLY 51 HA3 0.02 0.06 0.29 -0.51 4.01 3.86 2h3cA12 MET 52 H 0.00 0.08 0.00 -0.55 8.47 8.01 2h3cA12 MET 52 HA -0.01 0.02 0.48 -0.75 4.52 4.27 2h3cA12 MET 52 HB2 -0.03 0.01 0.16 -0.04 2.15 2.25 2h3cA12 MET 52 HB3 -0.06 0.06 0.06 -0.04 2.03 2.05 2h3cA12 MET 52 HG2 -0.02 -0.10 0.07 -0.04 2.63 2.54 2h3cA12 MET 52 HG3 -0.03 0.03 0.06 -0.04 2.56 2.58 2h3cA12 MET 52 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 2h3cA12 VAL 53 H 0.03 0.15 0.18 -0.55 8.24 8.05 2h3cA12 VAL 53 HA 0.10 0.19 0.79 -0.75 4.13 4.46 2h3cA12 VAL 53 HB 0.14 -0.00 0.18 -0.04 2.12 2.40 2h3cA12 VAL 53 HG13 0.25 -0.00 0.07 -0.04 0.97 1.25 2h3cA12 VAL 53 HG23 0.07 0.07 -0.24 -0.04 0.95 0.81 2h3cA12 GLU 54 H -0.16 0.22 -0.08 -0.55 8.60 8.03 2h3cA12 GLU 54 HA -0.05 0.12 0.60 -0.75 4.29 4.21 2h3cA12 GLU 54 HB2 0.04 -0.05 0.08 -0.04 2.09 2.11 2h3cA12 GLU 54 HB3 0.10 0.14 -0.17 -0.04 1.99 2.02 2h3cA12 GLU 54 HG2 -0.12 0.01 -0.10 -0.04 2.34 2.10 2h3cA12 GLU 54 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.26 2h3cA12 VAL 55 H -1.09 0.10 -0.00 -0.55 8.24 6.70 2h3cA12 VAL 55 HA -0.35 0.11 0.36 -0.75 4.13 3.50 2h3cA12 VAL 55 HB -0.61 0.17 -0.14 -0.04 2.12 1.50 2h3cA12 VAL 55 HG13 -1.38 0.00 -0.13 -0.04 0.97 -0.58 2h3cA12 VAL 55 HG23 -0.22 0.01 0.02 -0.04 0.95 0.72 2h3cA12 ALA 56 H -0.12 0.13 0.03 -0.55 8.40 7.89 2h3cA12 ALA 56 HA 0.18 0.15 0.50 -0.75 4.34 4.41 2h3cA12 ALA 56 HB3 0.13 -0.01 0.19 -0.04 1.41 1.68 2h3cA12 ARG 57 H -0.00 0.76 0.22 -0.55 8.46 8.88 2h3cA12 ARG 57 HA 0.06 0.15 0.73 -0.75 4.34 4.53 2h3cA12 ARG 57 HB2 -0.01 0.09 -0.17 -0.04 1.90 1.76 2h3cA12 ARG 57 HB3 0.04 -0.15 0.06 -0.04 1.80 1.71 2h3cA12 ARG 57 HG2 -0.04 -0.16 -0.75 -0.04 1.67 0.68 2h3cA12 ARG 57 HG3 -0.03 0.01 -0.17 -0.04 1.67 1.44 2h3cA12 ARG 57 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 2h3cA12 ARG 57 HD3 0.02 0.30 0.09 -0.04 3.22 3.59 2h3cA12 PHE 58 H 0.17 0.07 0.08 -0.55 8.34 8.12 2h3cA12 PHE 58 HA 0.01 0.18 0.63 -0.75 4.62 4.68 2h3cA12 PHE 58 HB2 0.00 0.03 0.11 -0.04 3.15 3.25 2h3cA12 PHE 58 HB3 -0.00 -0.15 0.21 -0.04 3.06 3.08 2h3cA12 PHE 58 HD2 0.00 -0.08 -0.09 -0.04 7.28 7.07 2h3cA12 PHE 58 HE2 -0.00 0.00 -0.01 -0.04 7.38 7.33 2h3cA12 PHE 58 HZ -0.00 0.02 -0.00 -0.04 7.32 7.29 2h3cA12 ILE 59 H 0.27 0.04 0.09 -0.55 8.25 8.10 2h3cA12 ILE 59 HA 0.15 0.01 0.33 -0.75 4.18 3.91 2h3cA12 ILE 59 HB 0.03 0.08 0.05 -0.04 1.89 2.01 2h3cA12 ILE 59 HG12 0.03 -0.17 -0.49 -0.04 1.49 0.82 2h3cA12 ILE 59 HG13 0.01 0.27 -0.41 -0.04 1.21 1.04 2h3cA12 ILE 59 HG23 0.04 -0.01 0.02 -0.04 0.93 0.93 2h3cA12 ILE 59 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 2h3cA12 GLU 60 H 0.33 -0.02 -0.09 -0.55 8.60 8.28 2h3cA12 GLU 60 HA -0.05 0.02 0.39 -0.75 4.29 3.89 2h3cA12 GLU 60 HB2 0.30 -0.05 0.10 -0.04 2.09 2.41 2h3cA12 GLU 60 HB3 0.10 0.03 0.02 -0.04 1.99 2.09 2h3cA12 GLU 60 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 2h3cA12 GLU 60 HG3 0.07 0.01 -0.01 -0.04 2.34 2.36 2h3cA12 MET 61 H -0.02 -0.01 0.24 -0.55 8.47 8.13 2h3cA12 MET 61 HA 0.01 -0.01 0.38 -0.75 4.52 4.15 2h3cA12 MET 61 HB2 0.01 0.14 -0.44 -0.04 2.15 1.83 2h3cA12 MET 61 HB3 0.01 0.09 -0.05 -0.04 2.03 2.03 2h3cA12 MET 61 HG2 0.01 -0.08 0.10 -0.04 2.63 2.62 2h3cA12 MET 61 HG3 0.02 0.12 0.26 -0.04 2.56 2.92 2h3cA12 MET 61 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2h3cA12 ASN 62 H -0.01 0.12 0.21 -0.55 8.53 8.30 2h3cA12 ASN 62 HA 0.00 0.04 0.31 -0.75 4.76 4.36 2h3cA12 ASN 62 HB2 -0.01 -0.01 -0.40 -0.04 2.88 2.43 2h3cA12 ASN 62 HB3 0.01 0.09 0.24 -0.04 2.79 3.08 2h3cA12 ASN 62 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.92 2h3cA12 ASN 62 HD22 -0.05 0.02 0.01 -0.04 7.74 7.68 2h3cA12 GLY 63 H 0.05 0.01 0.11 -0.55 8.43 8.05 2h3cA12 GLY 63 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 2h3cA12 GLY 63 HA3 0.04 0.27 0.86 -0.51 4.01 4.67 2h3cA12 SER 64 H 0.12 0.01 0.05 -0.55 8.46 8.09 2h3cA12 SER 64 HA 0.19 0.03 0.31 -0.75 4.49 4.26 2h3cA12 SER 64 HB2 0.57 -0.01 0.05 -0.04 3.95 4.52 2h3cA12 SER 64 HB3 0.34 0.38 0.03 -0.04 3.93 4.63 2h3cA12 PHE 65 H 0.12 0.05 0.10 -0.55 8.34 8.06 2h3cA12 PHE 65 HA -0.03 0.21 0.51 -0.75 4.62 4.55 2h3cA12 PHE 65 HB2 -0.01 0.09 -0.18 -0.04 3.15 3.01 2h3cA12 PHE 65 HB3 -0.02 -0.03 0.12 -0.04 3.06 3.09 2h3cA12 PHE 65 HD2 -0.04 -0.03 0.14 -0.04 7.28 7.30 2h3cA12 PHE 65 HE2 -0.04 -0.01 0.02 -0.04 7.38 7.32 2h3cA12 PHE 65 HZ -0.03 0.01 0.01 -0.04 7.32 7.27 2h3cA12 ALA 66 H -0.02 0.04 0.10 -0.55 8.40 7.97 2h3cA12 ALA 66 HA -0.19 0.24 0.75 -0.75 4.34 4.39 2h3cA12 ALA 66 HB3 -0.16 0.01 0.03 -0.04 1.41 1.25 2h3cA12 ASP 67 H 0.05 -0.02 0.17 -0.55 8.40 8.06 2h3cA12 ASP 67 HA 0.07 0.38 -0.01 -0.75 4.63 4.31 2h3cA12 ASP 67 HB2 0.06 -0.06 0.02 -0.04 2.71 2.68 2h3cA12 ASP 67 HB3 0.30 -0.06 0.16 -0.04 2.70 3.05 2h3cA12 GLU 68 H 0.02 -0.10 0.03 -0.55 8.60 8.00 2h3cA12 GLU 68 HA -0.05 0.20 0.58 -0.75 4.29 4.27 2h3cA12 GLU 68 HB2 0.00 0.07 -0.16 -0.04 2.09 1.96 2h3cA12 GLU 68 HB3 0.03 -0.06 -0.09 -0.04 1.99 1.83 2h3cA12 GLU 68 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 2h3cA12 GLU 68 HG3 -0.17 0.26 -0.08 -0.04 2.34 2.32 2h3cA12 ASN 69 H -0.11 0.16 0.09 -0.55 8.53 8.13 2h3cA12 ASN 69 HA 0.06 0.14 0.61 -0.75 4.76 4.81 2h3cA12 ASN 69 HB2 -0.05 0.04 0.04 -0.04 2.88 2.87 2h3cA12 ASN 69 HB3 -0.14 -0.00 0.02 -0.04 2.79 2.62 2h3cA12 ASN 69 HD21 -0.08 -0.01 -0.09 -0.04 7.03 6.81 2h3cA12 ASN 69 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.65 2h3cA12 LYS 70 H -0.05 0.18 0.15 -0.55 8.42 8.14 2h3cA12 LYS 70 HA -1.25 0.10 0.39 -0.75 4.32 2.80 2h3cA12 LYS 70 HB2 0.10 -0.04 0.22 -0.04 1.87 2.11 2h3cA12 LYS 70 HB3 0.28 0.06 0.13 -0.04 1.79 2.22 2h3cA12 LYS 70 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.44 2h3cA12 LYS 70 HG3 0.01 0.16 0.25 -0.04 1.46 1.84 2h3cA12 LYS 70 HD2 -0.17 0.00 0.05 -0.04 1.69 1.54 2h3cA12 LYS 70 HD3 -0.16 -0.06 -0.06 -0.04 1.68 1.35 2h3cA12 LYS 70 HE2 -0.04 0.03 0.08 -0.04 2.99 3.02 2h3cA12 LYS 70 HE3 -0.12 0.00 0.02 -0.04 2.99 2.86 2h3cA12 ASP 71 H -0.97 0.75 -0.22 -0.55 8.40 7.41 2h3cA12 ASP 71 HA -0.43 0.10 0.87 -0.75 4.63 4.42 2h3cA12 ASP 71 HB2 -0.30 0.04 0.10 -0.04 2.71 2.51 2h3cA12 ASP 71 HB3 -0.18 0.02 -0.00 -0.04 2.70 2.49 2h3cA12 TRP 72 H -0.16 0.18 0.02 -0.55 7.97 7.45 2h3cA12 TRP 72 HA 0.01 0.22 0.45 -0.75 4.62 4.54 2h3cA12 TRP 72 HB2 0.01 -0.19 0.14 -0.04 3.23 3.15 2h3cA12 TRP 72 HB3 0.01 0.37 0.18 -0.04 3.23 3.75 2h3cA12 TRP 72 HD1 -0.00 0.02 -0.15 -0.04 7.22 7.05 2h3cA12 TRP 72 HE1 -0.01 0.14 -0.15 -0.04 10.20 10.13 2h3cA12 TRP 72 HE3 0.01 0.39 -0.31 -0.04 7.59 7.64 2h3cA12 TRP 72 HZ2 0.01 0.05 -0.09 -0.04 7.44 7.37 2h3cA12 TRP 72 HZ3 0.02 -0.00 -0.17 -0.04 7.13 6.93 2h3cA12 TRP 72 HH2 0.02 -0.00 -0.13 -0.04 7.19 7.04