============================================================================= 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. HIS 13 0.900 4.571 -17.882 26.891 -99.200 -91.000 TYR 15 0.840 3.835 -19.631 15.636 -99.200 -91.000 HIS 19 0.900 2.570 -25.222 9.051 -99.200 -91.000 PHE 25 1.000 5.720 -14.520 18.193 -99.200 -91.000 TRP 40 1.040 -3.455 -20.955 13.562 -99.200 -91.000 TRP6 40 1.020 -1.504 -21.066 14.949 -99.200 -91.000 TRP 41 1.040 -6.358 -13.574 15.138 -99.200 -91.000 TRP6 41 1.020 -6.703 -12.794 17.378 -99.200 -91.000 PHE 53 1.000 -0.160 -15.943 7.638 -99.200 -91.000 PHE 56 1.000 -6.380 -17.506 20.078 -99.200 -91.000 PHE 58 1.000 1.592 -19.512 21.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h92A12 GLY 1 HA2 -0.02 -0.03 0.08 -0.51 4.01 3.53 1h92A12 GLY 1 HA3 -0.02 -0.06 0.22 -0.51 4.01 3.64 1h92A12 SER 2 H -0.02 0.10 0.12 -0.55 8.46 8.11 1h92A12 SER 2 HA -0.01 0.20 0.74 -0.75 4.49 4.66 1h92A12 SER 2 HB2 -0.02 0.01 0.20 -0.04 3.95 4.10 1h92A12 SER 2 HB3 -0.02 -0.15 0.06 -0.04 3.93 3.78 1h92A12 PRO 3 HA -0.01 0.14 0.32 -0.51 4.44 4.38 1h92A12 PRO 3 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 1h92A12 PRO 3 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1h92A12 PRO 3 HG2 -0.01 0.00 0.01 -0.04 2.03 2.00 1h92A12 PRO 3 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1h92A12 PRO 3 HD2 -0.01 0.03 0.24 -0.04 3.68 3.89 1h92A12 PRO 3 HD3 -0.01 0.27 0.26 -0.04 3.65 4.13 1h92A12 LEU 4 H -0.02 -0.01 -0.61 -0.55 8.37 7.19 1h92A12 LEU 4 HA -0.01 0.04 0.34 -0.75 4.35 3.96 1h92A12 LEU 4 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 1h92A12 LEU 4 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 1h92A12 LEU 4 HG -0.02 0.01 -0.09 -0.04 1.64 1.51 1h92A12 LEU 4 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.94 1h92A12 LEU 4 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 1h92A12 GLN 5 H -0.02 0.41 -0.31 -0.55 8.47 8.00 1h92A12 GLN 5 HA -0.03 0.14 0.85 -0.75 4.36 4.57 1h92A12 GLN 5 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 1h92A12 GLN 5 HB3 -0.04 -0.04 -0.00 -0.04 2.02 1.90 1h92A12 GLN 5 HG2 -0.03 0.07 -0.12 -0.04 2.40 2.28 1h92A12 GLN 5 HG3 -0.03 -0.13 -0.48 -0.04 2.39 1.71 1h92A12 GLN 5 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1h92A12 GLN 5 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.57 1h92A12 ASP 6 H -0.03 0.15 -0.01 -0.55 8.40 7.96 1h92A12 ASP 6 HA -0.02 0.20 0.77 -0.75 4.63 4.82 1h92A12 ASP 6 HB2 -0.02 0.09 -0.23 -0.04 2.71 2.51 1h92A12 ASP 6 HB3 -0.02 -0.03 0.16 -0.04 2.70 2.78 1h92A12 ASN 7 H -0.04 0.23 -0.07 -0.55 8.53 8.10 1h92A12 ASN 7 HA -0.03 0.11 0.68 -0.75 4.76 4.76 1h92A12 ASN 7 HB2 -0.06 -0.01 0.08 -0.04 2.88 2.85 1h92A12 ASN 7 HB3 -0.06 0.02 0.23 -0.04 2.79 2.95 1h92A12 ASN 7 HD21 -0.14 0.03 -0.02 -0.04 7.03 6.86 1h92A12 ASN 7 HD22 -0.10 -0.00 -0.05 -0.04 7.74 7.55 1h92A12 LEU 8 H -0.01 0.24 0.26 -0.55 8.37 8.31 1h92A12 LEU 8 HA -0.01 0.19 1.00 -0.75 4.35 4.78 1h92A12 LEU 8 HB2 -0.01 0.00 0.15 -0.04 1.64 1.74 1h92A12 LEU 8 HB3 -0.01 0.01 0.04 -0.04 1.64 1.63 1h92A12 LEU 8 HG -0.01 0.01 -0.17 -0.04 1.64 1.42 1h92A12 LEU 8 HD13 -0.01 -0.04 -0.36 -0.04 0.93 0.48 1h92A12 LEU 8 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1h92A12 VAL 9 H -0.01 0.63 0.41 -0.55 8.24 8.72 1h92A12 VAL 9 HA 0.01 0.11 0.95 -0.75 4.13 4.45 1h92A12 VAL 9 HB 0.04 0.02 0.05 -0.04 2.12 2.19 1h92A12 VAL 9 HG13 0.04 -0.02 -0.41 -0.04 0.97 0.54 1h92A12 VAL 9 HG23 -0.00 -0.03 -0.19 -0.04 0.95 0.69 1h92A12 ILE 10 H 0.02 0.27 0.24 -0.55 8.25 8.23 1h92A12 ILE 10 HA -0.01 0.19 0.85 -0.75 4.18 4.45 1h92A12 ILE 10 HB 0.02 -0.02 0.00 -0.04 1.89 1.86 1h92A12 ILE 10 HG12 0.01 -0.04 -0.10 -0.04 1.49 1.31 1h92A12 ILE 10 HG13 0.01 0.02 -0.07 -0.04 1.21 1.14 1h92A12 ILE 10 HG23 0.02 0.04 -0.13 -0.04 0.93 0.81 1h92A12 ILE 10 HD13 0.00 0.05 -0.33 -0.04 0.88 0.56 1h92A12 ALA 11 H 0.00 0.47 -0.01 -0.55 8.40 8.32 1h92A12 ALA 11 HA 0.07 0.24 0.64 -0.75 4.34 4.54 1h92A12 ALA 11 HB3 0.14 -0.03 0.05 -0.04 1.41 1.53 1h92A12 LEU 12 H 0.21 1.06 0.39 -0.55 8.37 9.49 1h92A12 LEU 12 HA 0.01 0.00 0.44 -0.75 4.35 4.04 1h92A12 LEU 12 HB2 0.34 0.03 0.06 -0.04 1.64 2.03 1h92A12 LEU 12 HB3 0.32 -0.04 0.03 -0.04 1.64 1.92 1h92A12 LEU 12 HG 0.08 -0.05 -0.07 -0.04 1.64 1.56 1h92A12 LEU 12 HD13 0.11 0.01 -0.29 -0.04 0.93 0.72 1h92A12 LEU 12 HD23 0.12 0.00 -0.11 -0.04 0.89 0.87 1h92A12 HIS 13 H 0.31 0.26 -0.18 -0.55 8.41 8.26 1h92A12 HIS 13 HA -0.04 0.05 0.59 -0.75 4.63 4.47 1h92A12 HIS 13 HB2 -0.43 -0.07 -0.09 -0.04 3.26 2.63 1h92A12 HIS 13 HB3 -0.40 0.07 -0.03 -0.04 3.20 2.79 1h92A12 HIS 13 HD2 -0.12 -0.05 0.04 -0.04 6.97 6.79 1h92A12 HIS 13 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 1h92A12 SER 14 H -0.04 0.04 0.06 -0.55 8.46 7.97 1h92A12 SER 14 HA -0.22 0.15 0.18 -0.75 4.49 3.84 1h92A12 SER 14 HB2 -0.12 0.31 0.22 -0.04 3.95 4.31 1h92A12 SER 14 HB3 -0.06 -0.27 0.24 -0.04 3.93 3.80 1h92A12 TYR 15 H -0.97 0.36 0.01 -0.55 8.29 7.15 1h92A12 TYR 15 HA -0.14 0.12 0.77 -0.75 4.56 4.56 1h92A12 TYR 15 HB2 -0.54 0.00 0.05 -0.04 3.06 2.53 1h92A12 TYR 15 HB3 -0.73 0.09 0.24 -0.04 2.98 2.54 1h92A12 TYR 15 HD2 0.33 0.07 -0.20 -0.04 7.15 7.30 1h92A12 TYR 15 HE2 0.40 -0.10 -0.04 -0.04 6.85 7.07 1h92A12 GLU 16 H -1.43 0.14 0.11 -0.55 8.60 6.87 1h92A12 GLU 16 HA -0.24 0.26 0.90 -0.75 4.29 4.45 1h92A12 GLU 16 HB2 -0.39 -0.04 0.10 -0.04 2.09 1.72 1h92A12 GLU 16 HB3 -0.25 -0.00 -0.09 -0.04 1.99 1.60 1h92A12 GLU 16 HG2 -0.15 -0.01 -0.07 -0.04 2.34 2.07 1h92A12 GLU 16 HG3 -0.18 0.16 -0.16 -0.04 2.34 2.12 1h92A12 PRO 17 HA 0.12 0.04 0.32 -0.51 4.44 4.41 1h92A12 PRO 17 HB2 0.02 0.02 0.09 -0.04 2.28 2.38 1h92A12 PRO 17 HB3 0.10 0.08 -0.12 -0.04 2.02 2.04 1h92A12 PRO 17 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1h92A12 PRO 17 HG3 0.01 0.02 0.06 -0.04 2.03 2.09 1h92A12 PRO 17 HD2 -0.10 0.13 0.14 -0.04 3.68 3.80 1h92A12 PRO 17 HD3 -0.04 0.15 0.10 -0.04 3.65 3.83 1h92A12 SER 18 H -0.15 0.41 0.28 -0.55 8.46 8.45 1h92A12 SER 18 HA -0.27 0.10 0.42 -0.75 4.49 3.98 1h92A12 SER 18 HB2 -0.45 -0.01 0.10 -0.04 3.95 3.55 1h92A12 SER 18 HB3 -0.25 0.05 0.07 -0.04 3.93 3.75 1h92A12 HIS 19 H -0.04 0.04 -0.44 -0.55 8.41 7.43 1h92A12 HIS 19 HA -0.02 0.14 0.70 -0.75 4.63 4.70 1h92A12 HIS 19 HB2 -0.06 -0.05 -0.10 -0.04 3.26 3.01 1h92A12 HIS 19 HB3 -0.05 0.06 -0.05 -0.04 3.20 3.12 1h92A12 HIS 19 HD2 -0.05 -0.02 0.04 -0.04 6.97 6.90 1h92A12 HIS 19 HE1 -0.11 -0.02 -0.07 -0.04 7.75 7.50 1h92A12 ASP 20 H 0.09 0.14 0.08 -0.55 8.40 8.16 1h92A12 ASP 20 HA 0.06 -0.00 0.41 -0.75 4.63 4.35 1h92A12 ASP 20 HB2 0.06 0.01 0.15 -0.04 2.71 2.89 1h92A12 ASP 20 HB3 0.05 0.03 0.07 -0.04 2.70 2.81 1h92A12 GLY 21 H 0.09 0.10 0.31 -0.55 8.43 8.39 1h92A12 GLY 21 HA2 0.21 0.19 0.89 -0.51 4.01 4.79 1h92A12 GLY 21 HA3 0.09 0.03 0.37 -0.51 4.01 4.00 1h92A12 ASP 22 H 0.14 0.07 0.25 -0.55 8.40 8.32 1h92A12 ASP 22 HA 0.27 -0.03 1.02 -0.75 4.63 5.13 1h92A12 ASP 22 HB2 0.19 -0.06 0.10 -0.04 2.71 2.90 1h92A12 ASP 22 HB3 0.41 0.06 0.02 -0.04 2.70 3.15 1h92A12 LEU 23 H 0.25 0.51 0.08 -0.55 8.37 8.66 1h92A12 LEU 23 HA 0.17 0.16 0.82 -0.75 4.35 4.75 1h92A12 LEU 23 HB2 0.13 -0.02 -0.28 -0.04 1.64 1.44 1h92A12 LEU 23 HB3 0.33 0.09 -0.04 -0.04 1.64 1.98 1h92A12 LEU 23 HG 0.37 -0.14 -0.21 -0.04 1.64 1.61 1h92A12 LEU 23 HD13 0.12 0.01 -0.13 -0.04 0.93 0.89 1h92A12 LEU 23 HD23 0.10 0.00 -0.24 -0.04 0.89 0.71 1h92A12 GLY 24 H 0.14 0.19 -0.01 -0.55 8.43 8.20 1h92A12 GLY 24 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 1h92A12 GLY 24 HA3 0.03 0.02 0.41 -0.51 4.01 3.96 1h92A12 PHE 25 H 0.32 0.18 -0.62 -0.55 8.34 7.67 1h92A12 PHE 25 HA 0.07 -0.01 0.27 -0.75 4.62 4.19 1h92A12 PHE 25 HB2 0.07 0.01 0.04 -0.04 3.15 3.23 1h92A12 PHE 25 HB3 0.08 -0.03 -0.02 -0.04 3.06 3.05 1h92A12 PHE 25 HD2 0.12 0.13 -0.24 -0.04 7.28 7.25 1h92A12 PHE 25 HE2 0.12 0.10 -0.01 -0.04 7.38 7.55 1h92A12 PHE 25 HZ 0.31 -0.05 -0.07 -0.04 7.32 7.48 1h92A12 GLU 26 H 0.23 0.04 0.13 -0.55 8.60 8.45 1h92A12 GLU 26 HA 0.00 0.17 0.84 -0.75 4.29 4.55 1h92A12 GLU 26 HB2 0.07 -0.00 0.04 -0.04 2.09 2.17 1h92A12 GLU 26 HB3 0.03 -0.02 0.15 -0.04 1.99 2.11 1h92A12 GLU 26 HG2 0.00 0.11 -0.04 -0.04 2.34 2.37 1h92A12 GLU 26 HG3 0.06 -0.09 -0.06 -0.04 2.34 2.21 1h92A12 LYS 27 H 0.02 0.11 0.11 -0.55 8.42 8.10 1h92A12 LYS 27 HA 0.08 0.15 0.12 -0.75 4.32 3.92 1h92A12 LYS 27 HB2 -0.08 -0.11 0.09 -0.04 1.87 1.72 1h92A12 LYS 27 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.78 1h92A12 LYS 27 HG2 -0.08 -0.03 -0.16 -0.04 1.46 1.15 1h92A12 LYS 27 HG3 -0.18 0.16 -0.27 -0.04 1.46 1.14 1h92A12 LYS 27 HD2 -0.35 -0.03 0.09 -0.04 1.69 1.36 1h92A12 LYS 27 HD3 -0.13 -0.08 0.01 -0.04 1.68 1.44 1h92A12 LYS 27 HE2 -0.13 -0.08 0.01 -0.04 2.99 2.75 1h92A12 LYS 27 HE3 -0.28 0.11 0.10 -0.04 2.99 2.88 1h92A12 GLY 28 H 0.05 1.15 0.31 -0.55 8.43 9.40 1h92A12 GLY 28 HA2 0.02 0.10 0.56 -0.51 4.01 4.17 1h92A12 GLY 28 HA3 0.02 -0.01 0.31 -0.51 4.01 3.81 1h92A12 GLU 29 H 0.11 0.31 -0.69 -0.55 8.60 7.79 1h92A12 GLU 29 HA 0.05 -0.00 0.39 -0.75 4.29 3.97 1h92A12 GLU 29 HB2 0.18 -0.02 0.04 -0.04 2.09 2.24 1h92A12 GLU 29 HB3 0.20 0.04 0.08 -0.04 1.99 2.27 1h92A12 GLU 29 HG2 0.09 0.06 -0.13 -0.04 2.34 2.31 1h92A12 GLU 29 HG3 0.08 -0.00 0.07 -0.04 2.34 2.44 1h92A12 GLN 30 H 0.02 0.07 0.25 -0.55 8.47 8.26 1h92A12 GLN 30 HA -0.02 0.20 0.71 -0.75 4.36 4.50 1h92A12 GLN 30 HB2 0.00 -0.13 0.19 -0.04 2.15 2.17 1h92A12 GLN 30 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 1h92A12 GLN 30 HG2 0.00 0.04 0.03 -0.04 2.40 2.43 1h92A12 GLN 30 HG3 0.01 0.06 0.15 -0.04 2.39 2.57 1h92A12 GLN 30 HE21 0.00 0.02 0.01 -0.04 6.97 6.97 1h92A12 GLN 30 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 1h92A12 LEU 31 H -0.05 0.70 0.41 -0.55 8.37 8.88 1h92A12 LEU 31 HA -0.05 0.14 0.99 -0.75 4.35 4.68 1h92A12 LEU 31 HB2 -0.19 0.03 -0.12 -0.04 1.64 1.32 1h92A12 LEU 31 HB3 -0.13 0.01 -0.15 -0.04 1.64 1.33 1h92A12 LEU 31 HG -0.10 -0.04 -0.23 -0.04 1.64 1.23 1h92A12 LEU 31 HD13 -0.19 0.05 -0.61 -0.04 0.93 0.14 1h92A12 LEU 31 HD23 -0.63 -0.01 -0.20 -0.04 0.89 0.01 1h92A12 ARG 32 H -0.03 0.75 0.48 -0.55 8.46 9.10 1h92A12 ARG 32 HA -0.02 0.26 1.02 -0.75 4.34 4.85 1h92A12 ARG 32 HB2 -0.02 -0.00 0.01 -0.04 1.90 1.85 1h92A12 ARG 32 HB3 -0.02 -0.04 0.22 -0.04 1.80 1.92 1h92A12 ARG 32 HG2 -0.02 -0.11 -0.36 -0.04 1.67 1.13 1h92A12 ARG 32 HG3 -0.03 0.12 -0.10 -0.04 1.67 1.62 1h92A12 ARG 32 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.06 1h92A12 ARG 32 HD3 -0.02 -0.02 -0.10 -0.04 3.22 3.03 1h92A12 ILE 33 H -0.02 0.64 0.22 -0.55 8.25 8.54 1h92A12 ILE 33 HA 0.02 0.17 0.73 -0.75 4.18 4.34 1h92A12 ILE 33 HB -0.07 -0.03 0.17 -0.04 1.89 1.92 1h92A12 ILE 33 HG12 0.09 0.03 -0.22 -0.04 1.49 1.34 1h92A12 ILE 33 HG13 0.01 0.00 -0.18 -0.04 1.21 1.00 1h92A12 ILE 33 HG23 -0.15 0.01 -0.17 -0.04 0.93 0.57 1h92A12 ILE 33 HD13 0.04 -0.00 -0.20 -0.04 0.88 0.68 1h92A12 LEU 34 H -0.01 0.31 0.26 -0.55 8.37 8.38 1h92A12 LEU 34 HA -0.04 0.06 0.49 -0.75 4.35 4.10 1h92A12 LEU 34 HB2 -0.02 -0.03 -0.09 -0.04 1.64 1.46 1h92A12 LEU 34 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 1h92A12 LEU 34 HG -0.03 -0.04 -0.16 -0.04 1.64 1.38 1h92A12 LEU 34 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.60 1h92A12 LEU 34 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.74 1h92A12 GLU 35 H 0.01 0.61 0.13 -0.55 8.60 8.79 1h92A12 GLU 35 HA -0.06 0.18 0.89 -0.75 4.29 4.55 1h92A12 GLU 35 HB2 0.06 0.04 -0.14 -0.04 2.09 2.01 1h92A12 GLU 35 HB3 0.16 -0.25 0.21 -0.04 1.99 2.07 1h92A12 GLU 35 HG2 0.07 -0.07 0.00 -0.04 2.34 2.29 1h92A12 GLU 35 HG3 0.04 0.08 0.06 -0.04 2.34 2.47 1h92A12 GLN 36 H -0.21 0.19 0.01 -0.55 8.47 7.91 1h92A12 GLN 36 HA -1.66 0.20 0.84 -0.75 4.36 2.98 1h92A12 GLN 36 HB2 -0.77 0.03 -0.18 -0.04 2.15 1.18 1h92A12 GLN 36 HB3 -0.57 -0.01 0.13 -0.04 2.02 1.52 1h92A12 GLN 36 HG2 -1.45 0.01 0.06 -0.04 2.40 0.98 1h92A12 GLN 36 HG3 -3.97 0.03 -0.00 -0.04 2.39 -1.59 1h92A12 GLN 36 HE21 -0.49 0.02 -0.01 -0.04 6.97 6.44 1h92A12 GLN 36 HE22 -0.28 -0.02 -0.00 -0.04 7.69 7.35 1h92A12 SER 37 H 0.16 0.16 -0.07 -0.55 8.46 8.17 1h92A12 SER 37 HA 0.11 0.16 0.94 -0.75 4.49 4.94 1h92A12 SER 37 HB2 0.07 -0.01 0.04 -0.04 3.95 4.01 1h92A12 SER 37 HB3 0.03 -0.02 -0.06 -0.04 3.93 3.83 1h92A12 GLY 38 H 0.13 0.08 0.12 -0.55 8.43 8.21 1h92A12 GLY 38 HA2 0.11 0.06 0.48 -0.51 4.01 4.15 1h92A12 GLY 38 HA3 0.04 -0.00 0.34 -0.51 4.01 3.88 1h92A12 GLU 39 H -0.03 0.08 0.16 -0.55 8.60 8.26 1h92A12 GLU 39 HA -0.63 0.10 0.44 -0.75 4.29 3.45 1h92A12 GLU 39 HB2 -0.23 -0.03 0.13 -0.04 2.09 1.92 1h92A12 GLU 39 HB3 -0.46 -0.01 0.06 -0.04 1.99 1.54 1h92A12 GLU 39 HG2 -0.25 0.05 0.01 -0.04 2.34 2.10 1h92A12 GLU 39 HG3 -0.10 -0.06 0.08 -0.04 2.34 2.22 1h92A12 TRP 40 H 0.13 -0.00 -0.05 -0.55 7.97 7.50 1h92A12 TRP 40 HA -0.12 0.03 0.71 -0.75 4.62 4.49 1h92A12 TRP 40 HB2 -0.03 -0.02 0.06 -0.04 3.23 3.20 1h92A12 TRP 40 HB3 0.02 0.04 -0.08 -0.04 3.23 3.17 1h92A12 TRP 40 HD1 -0.05 -0.03 0.01 -0.04 7.22 7.11 1h92A12 TRP 40 HE1 -0.00 0.01 -0.03 -0.04 10.20 10.14 1h92A12 TRP 40 HE3 -0.06 0.05 -0.33 -0.04 7.59 7.21 1h92A12 TRP 40 HZ2 0.08 0.01 -0.02 -0.04 7.44 7.47 1h92A12 TRP 40 HZ3 -0.01 0.02 0.00 -0.04 7.13 7.11 1h92A12 TRP 40 HH2 0.29 0.02 0.01 -0.04 7.19 7.47 1h92A12 TRP 41 H 0.34 0.43 0.23 -0.55 7.97 8.41 1h92A12 TRP 41 HA 0.16 0.10 0.87 -0.75 4.62 5.00 1h92A12 TRP 41 HB2 0.12 0.03 0.04 -0.04 3.23 3.38 1h92A12 TRP 41 HB3 0.08 0.21 0.15 -0.04 3.23 3.62 1h92A12 TRP 41 HD1 0.06 0.37 -0.39 -0.04 7.22 7.22 1h92A12 TRP 41 HE1 -0.10 0.12 -0.57 -0.04 10.20 9.60 1h92A12 TRP 41 HE3 0.08 0.01 -0.07 -0.04 7.59 7.56 1h92A12 TRP 41 HZ2 -0.20 -0.01 -0.07 -0.04 7.44 7.12 1h92A12 TRP 41 HZ3 0.09 0.03 -0.01 -0.04 7.13 7.20 1h92A12 TRP 41 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.10 1h92A12 LYS 42 H 0.30 0.31 0.29 -0.55 8.42 8.77 1h92A12 LYS 42 HA 0.16 0.08 0.84 -0.75 4.32 4.65 1h92A12 LYS 42 HB2 0.32 0.00 0.05 -0.04 1.87 2.20 1h92A12 LYS 42 HB3 0.08 -0.08 0.12 -0.04 1.79 1.86 1h92A12 LYS 42 HG2 -0.21 0.08 -0.05 -0.04 1.46 1.24 1h92A12 LYS 42 HG3 -0.81 -0.00 -0.06 -0.04 1.46 0.55 1h92A12 LYS 42 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.61 1h92A12 LYS 42 HD3 -0.04 -0.01 -0.11 -0.04 1.68 1.47 1h92A12 LYS 42 HE2 -0.08 0.02 -0.07 -0.04 2.99 2.82 1h92A12 LYS 42 HE3 -0.22 0.01 -0.09 -0.04 2.99 2.65 1h92A12 ALA 43 H -0.03 0.55 0.35 -0.55 8.40 8.72 1h92A12 ALA 43 HA -0.00 -0.09 1.00 -0.75 4.34 4.49 1h92A12 ALA 43 HB3 0.02 -0.05 -0.08 -0.04 1.41 1.26 1h92A12 GLN 44 H -0.03 0.40 0.46 -0.55 8.47 8.76 1h92A12 GLN 44 HA -0.02 0.22 1.09 -0.75 4.36 4.90 1h92A12 GLN 44 HB2 -0.03 0.03 -0.18 -0.04 2.15 1.93 1h92A12 GLN 44 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 1h92A12 GLN 44 HG2 -0.01 -0.06 -0.36 -0.04 2.40 1.92 1h92A12 GLN 44 HG3 -0.01 0.07 -0.47 -0.04 2.39 1.94 1h92A12 GLN 44 HE21 -0.01 -0.05 -0.22 -0.04 6.97 6.66 1h92A12 GLN 44 HE22 -0.01 0.03 -0.11 -0.04 7.69 7.55 1h92A12 SER 45 H 0.01 1.00 0.39 -0.55 8.46 9.31 1h92A12 SER 45 HA -0.01 0.31 1.02 -0.75 4.49 5.06 1h92A12 SER 45 HB2 0.04 0.08 0.14 -0.04 3.95 4.17 1h92A12 SER 45 HB3 0.03 -0.25 0.32 -0.04 3.93 3.99 1h92A12 LEU 46 H -0.01 0.33 0.14 -0.55 8.37 8.29 1h92A12 LEU 46 HA -0.00 0.11 0.42 -0.75 4.35 4.12 1h92A12 LEU 46 HB2 -0.00 0.01 0.02 -0.04 1.64 1.63 1h92A12 LEU 46 HB3 -0.00 0.05 0.09 -0.04 1.64 1.74 1h92A12 LEU 46 HG -0.01 -0.00 -0.04 -0.04 1.64 1.55 1h92A12 LEU 46 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1h92A12 LEU 46 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.70 1h92A12 THR 47 H 0.01 -0.01 -0.55 -0.55 8.28 7.18 1h92A12 THR 47 HA 0.01 0.18 0.60 -0.75 4.39 4.42 1h92A12 THR 47 HB 0.03 -0.05 0.08 -0.04 4.32 4.33 1h92A12 THR 47 HG23 0.02 0.02 -0.00 -0.04 1.22 1.21 1h92A12 THR 48 H 0.02 -0.01 -0.03 -0.55 8.28 7.72 1h92A12 THR 48 HA 0.02 0.26 0.83 -0.75 4.39 4.73 1h92A12 THR 48 HB 0.02 0.04 0.07 -0.04 4.32 4.42 1h92A12 THR 48 HG23 0.03 0.03 -0.30 -0.04 1.22 0.93 1h92A12 GLY 49 H 0.01 0.20 0.12 -0.55 8.43 8.21 1h92A12 GLY 49 HA2 0.01 0.10 0.49 -0.51 4.01 4.09 1h92A12 GLY 49 HA3 0.00 0.03 0.29 -0.51 4.01 3.82 1h92A12 GLN 50 H 0.02 0.03 0.08 -0.55 8.47 8.06 1h92A12 GLN 50 HA 0.01 0.22 0.80 -0.75 4.36 4.64 1h92A12 GLN 50 HB2 0.04 -0.12 0.09 -0.04 2.15 2.12 1h92A12 GLN 50 HB3 0.05 0.02 -0.07 -0.04 2.02 1.98 1h92A12 GLN 50 HG2 0.03 0.04 0.01 -0.04 2.40 2.45 1h92A12 GLN 50 HG3 0.03 0.12 -0.20 -0.04 2.39 2.29 1h92A12 GLN 50 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 1h92A12 GLN 50 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.65 1h92A12 GLU 51 H -0.00 0.23 0.19 -0.55 8.60 8.47 1h92A12 GLU 51 HA -0.03 0.17 1.16 -0.75 4.29 4.83 1h92A12 GLU 51 HB2 -0.03 -0.00 -0.09 -0.04 2.09 1.92 1h92A12 GLU 51 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 1h92A12 GLU 51 HG2 -0.15 0.01 -0.15 -0.04 2.34 2.00 1h92A12 GLU 51 HG3 -0.08 0.06 -0.03 -0.04 2.34 2.25 1h92A12 GLY 52 H -0.08 0.73 0.38 -0.55 8.43 8.92 1h92A12 GLY 52 HA2 0.02 -0.05 0.02 -0.51 4.01 3.49 1h92A12 GLY 52 HA3 -0.21 0.18 0.38 -0.51 4.01 3.84 1h92A12 PHE 53 H 0.03 0.41 0.40 -0.55 8.34 8.62 1h92A12 PHE 53 HA 0.11 0.06 0.70 -0.75 4.62 4.75 1h92A12 PHE 53 HB2 0.02 -0.06 0.14 -0.04 3.15 3.21 1h92A12 PHE 53 HB3 0.08 0.01 -0.02 -0.04 3.06 3.10 1h92A12 PHE 53 HD2 0.08 0.09 -0.11 -0.04 7.28 7.30 1h92A12 PHE 53 HE2 0.05 -0.00 -0.01 -0.04 7.38 7.37 1h92A12 PHE 53 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 1h92A12 ILE 54 H 0.32 0.99 0.46 -0.55 8.25 9.47 1h92A12 ILE 54 HA -0.13 0.14 0.86 -0.75 4.18 4.29 1h92A12 ILE 54 HB 0.15 0.02 -0.02 -0.04 1.89 1.99 1h92A12 ILE 54 HG12 0.08 -0.06 -0.22 -0.04 1.49 1.25 1h92A12 ILE 54 HG13 0.24 0.08 0.03 -0.04 1.21 1.52 1h92A12 ILE 54 HG23 0.12 0.01 -0.37 -0.04 0.93 0.65 1h92A12 ILE 54 HD13 0.12 -0.00 -0.34 -0.04 0.88 0.62 1h92A12 PRO 55 HA -0.38 0.08 0.49 -0.51 4.44 4.13 1h92A12 PRO 55 HB2 -1.03 -0.17 0.07 -0.04 2.28 1.11 1h92A12 PRO 55 HB3 -0.43 0.08 0.13 -0.04 2.02 1.76 1h92A12 PRO 55 HG2 0.17 -0.04 0.07 -0.04 2.03 2.19 1h92A12 PRO 55 HG3 0.68 0.09 0.08 -0.04 2.03 2.84 1h92A12 PRO 55 HD2 0.20 0.15 0.20 -0.04 3.68 4.19 1h92A12 PRO 55 HD3 -1.00 0.15 0.19 -0.04 3.65 2.95 1h92A12 PHE 56 H -0.48 0.28 0.26 -0.55 8.34 7.85 1h92A12 PHE 56 HA -0.28 0.16 0.53 -0.75 4.62 4.27 1h92A12 PHE 56 HB2 -2.11 0.01 0.12 -0.04 3.15 1.13 1h92A12 PHE 56 HB3 -2.06 0.12 0.13 -0.04 3.06 1.21 1h92A12 PHE 56 HD2 -0.73 0.11 0.10 -0.04 7.28 6.72 1h92A12 PHE 56 HE2 -0.42 -0.04 -0.01 -0.04 7.38 6.88 1h92A12 PHE 56 HZ -0.30 -0.03 -0.02 -0.04 7.32 6.94 1h92A12 ASN 57 H -1.15 -0.04 -0.30 -0.55 8.53 6.49 1h92A12 ASN 57 HA -0.64 0.22 0.70 -0.75 4.76 4.28 1h92A12 ASN 57 HB2 -1.26 -0.05 0.04 -0.04 2.88 1.57 1h92A12 ASN 57 HB3 -0.52 0.04 0.02 -0.04 2.79 2.28 1h92A12 ASN 57 HD21 -1.48 0.01 -0.06 -0.04 7.03 5.46 1h92A12 ASN 57 HD22 -0.98 0.11 -0.05 -0.04 7.74 6.77 1h92A12 PHE 58 H -0.48 0.07 -0.20 -0.55 8.34 7.18 1h92A12 PHE 58 HA 0.10 0.13 0.56 -0.75 4.62 4.66 1h92A12 PHE 58 HB2 0.30 0.08 -0.00 -0.04 3.15 3.48 1h92A12 PHE 58 HB3 0.34 0.04 0.12 -0.04 3.06 3.52 1h92A12 PHE 58 HD2 0.17 0.09 -0.27 -0.04 7.28 7.23 1h92A12 PHE 58 HE2 0.06 0.01 -0.06 -0.04 7.38 7.35 1h92A12 PHE 58 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 1h92A12 VAL 59 H 0.03 0.16 -0.70 -0.55 8.24 7.18 1h92A12 VAL 59 HA 0.09 0.34 0.92 -0.75 4.13 4.72 1h92A12 VAL 59 HB 0.06 -0.02 -0.18 -0.04 2.12 1.94 1h92A12 VAL 59 HG13 -0.04 0.05 -0.41 -0.04 0.97 0.53 1h92A12 VAL 59 HG23 0.13 0.11 -0.07 -0.04 0.95 1.07 1h92A12 ALA 60 H 0.06 0.26 0.20 -0.55 8.40 8.38 1h92A12 ALA 60 HA 0.10 0.22 0.87 -0.75 4.34 4.78 1h92A12 ALA 60 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 1h92A12 LYS 61 H 0.07 0.13 0.13 -0.55 8.42 8.20 1h92A12 LYS 61 HA 0.04 0.11 0.57 -0.75 4.32 4.28 1h92A12 LYS 61 HB2 0.04 -0.04 0.17 -0.04 1.87 2.00 1h92A12 LYS 61 HB3 0.02 0.09 0.05 -0.04 1.79 1.91 1h92A12 LYS 61 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 1h92A12 LYS 61 HG3 0.09 -0.03 0.04 -0.04 1.46 1.52 1h92A12 LYS 61 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1h92A12 LYS 61 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1h92A12 LYS 61 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1h92A12 LYS 61 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 1h92A12 ALA 62 H 0.02 0.41 0.40 -0.55 8.40 8.68 1h92A12 ALA 62 HA 0.02 0.01 0.44 -0.75 4.34 4.05 1h92A12 ALA 62 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1h92A12 ASN 63 H 0.01 0.12 0.08 -0.55 8.53 8.19 1h92A12 ASN 63 HA 0.01 0.24 0.64 -0.75 4.76 4.89 1h92A12 ASN 63 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 1h92A12 ASN 63 HB3 0.01 0.01 0.07 -0.04 2.79 2.83 1h92A12 ASN 63 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1h92A12 ASN 63 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71