============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 32.149 -40.832 6.871 -99.200 -91.000 HIS 5 0.900 31.183 -45.394 5.271 -99.200 -91.000 HIS 10 0.900 31.030 -52.609 4.758 -99.200 -91.000 PHE 12 1.000 30.245 -58.355 8.581 -99.200 -91.000 PHE 25 1.000 39.232 -52.193 12.593 -99.200 -91.000 TRP 32 1.040 27.934 -54.131 25.406 -99.200 -91.000 TRP6 32 1.020 29.692 -52.717 25.834 -99.200 -91.000 TRP 34 1.040 24.989 -56.581 16.176 -99.200 -91.000 TRP6 34 1.020 24.152 -55.973 14.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h5oA4 TYR 1 HA -0.10 -0.08 0.18 -0.75 4.56 3.80 1h5oA4 TYR 1 HB2 -0.07 0.00 0.04 -0.04 3.06 2.99 1h5oA4 TYR 1 HB3 -0.04 0.01 -0.04 -0.04 2.98 2.86 1h5oA4 TYR 1 HD2 -0.11 0.01 -0.06 -0.04 7.15 6.94 1h5oA4 TYR 1 HE2 -0.19 0.01 -0.05 -0.04 6.85 6.58 1h5oA4 LYS 2 H -0.84 0.08 0.07 -0.55 8.42 7.18 1h5oA4 LYS 2 HA -0.06 0.31 0.88 -0.75 4.32 4.69 1h5oA4 LYS 2 HB2 -0.15 -0.07 0.03 -0.04 1.87 1.64 1h5oA4 LYS 2 HB3 -0.06 -0.13 0.09 -0.04 1.79 1.65 1h5oA4 LYS 2 HG2 -0.05 0.16 -0.16 -0.04 1.46 1.37 1h5oA4 LYS 2 HG3 -0.12 0.01 -0.23 -0.04 1.46 1.09 1h5oA4 LYS 2 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1h5oA4 LYS 2 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.66 1h5oA4 LYS 2 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1h5oA4 LYS 2 HE3 -0.01 -0.12 -0.02 -0.04 2.99 2.81 1h5oA4 GLN 3 H -0.04 0.24 0.12 -0.55 8.47 8.25 1h5oA4 GLN 3 HA -0.01 0.18 0.40 -0.75 4.36 4.17 1h5oA4 GLN 3 HB2 -0.01 0.11 0.09 -0.04 2.15 2.29 1h5oA4 GLN 3 HB3 -0.03 -0.08 0.01 -0.04 2.02 1.88 1h5oA4 GLN 3 HG2 -0.04 0.07 -0.04 -0.04 2.40 2.35 1h5oA4 GLN 3 HG3 -0.08 -0.04 -0.23 -0.04 2.39 2.00 1h5oA4 GLN 3 HE21 -0.07 -0.05 -0.02 -0.04 6.97 6.78 1h5oA4 GLN 3 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 1h5oA4 CYS 4 H -0.05 0.10 -0.06 -0.55 8.50 7.95 1h5oA4 CYS 4 HA -0.13 0.16 0.38 -0.75 4.58 4.23 1h5oA4 CYS 4 HB2 -0.02 -0.09 0.02 -0.04 2.97 2.84 1h5oA4 CYS 4 HB3 -0.03 0.05 -0.10 -0.04 2.97 2.85 1h5oA4 HIS 5 H -0.05 -0.02 -0.48 -0.55 8.41 7.32 1h5oA4 HIS 5 HA -0.16 0.10 0.52 -0.75 4.63 4.34 1h5oA4 HIS 5 HB2 -0.27 -0.08 0.05 -0.04 3.26 2.93 1h5oA4 HIS 5 HB3 -0.66 0.05 -0.01 -0.04 3.20 2.54 1h5oA4 HIS 5 HD2 -0.11 -0.03 0.02 -0.04 6.97 6.80 1h5oA4 HIS 5 HE1 0.08 0.02 -0.00 -0.04 7.75 7.80 1h5oA4 LYS 6 H -0.02 0.17 -0.43 -0.55 8.42 7.59 1h5oA4 LYS 6 HA 0.33 0.05 0.41 -0.75 4.32 4.37 1h5oA4 LYS 6 HB2 0.20 0.11 0.12 -0.04 1.87 2.26 1h5oA4 LYS 6 HB3 0.05 0.07 0.11 -0.04 1.79 1.98 1h5oA4 LYS 6 HG2 0.08 0.01 -0.06 -0.04 1.46 1.44 1h5oA4 LYS 6 HG3 0.19 -0.02 0.04 -0.04 1.46 1.63 1h5oA4 LYS 6 HD2 0.13 0.00 -0.05 -0.04 1.69 1.73 1h5oA4 LYS 6 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 1h5oA4 LYS 6 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1h5oA4 LYS 6 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1h5oA4 LYS 7 H -0.03 0.16 -0.28 -0.55 8.42 7.72 1h5oA4 LYS 7 HA -0.01 0.12 0.71 -0.75 4.32 4.38 1h5oA4 LYS 7 HB2 -0.18 -0.04 0.05 -0.04 1.87 1.66 1h5oA4 LYS 7 HB3 -0.08 0.02 -0.05 -0.04 1.79 1.64 1h5oA4 LYS 7 HG2 -0.06 0.02 -0.04 -0.04 1.46 1.33 1h5oA4 LYS 7 HG3 -0.11 0.02 -0.02 -0.04 1.46 1.30 1h5oA4 LYS 7 HD2 -0.48 -0.04 -0.05 -0.04 1.69 1.08 1h5oA4 LYS 7 HD3 -0.19 0.02 -0.04 -0.04 1.68 1.43 1h5oA4 LYS 7 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.75 1h5oA4 LYS 7 HE3 -0.16 -0.02 -0.04 -0.04 2.99 2.72 1h5oA4 GLY 8 H -0.07 0.37 -0.05 -0.55 8.43 8.13 1h5oA4 GLY 8 HA2 -0.02 0.16 0.83 -0.51 4.01 4.47 1h5oA4 GLY 8 HA3 -0.12 0.02 0.29 -0.51 4.01 3.70 1h5oA4 GLY 9 H -0.27 0.26 0.17 -0.55 8.43 8.05 1h5oA4 GLY 9 HA2 0.05 0.04 0.20 -0.51 4.01 3.78 1h5oA4 GLY 9 HA3 -0.05 0.13 0.54 -0.51 4.01 4.12 1h5oA4 HIS 10 H 0.15 0.46 0.20 -0.55 8.41 8.68 1h5oA4 HIS 10 HA -0.05 0.11 0.88 -0.75 4.63 4.81 1h5oA4 HIS 10 HB2 -0.07 0.06 0.01 -0.04 3.26 3.23 1h5oA4 HIS 10 HB3 -0.23 0.02 0.07 -0.04 3.20 3.02 1h5oA4 HIS 10 HD2 0.07 0.04 -0.08 -0.04 6.97 6.96 1h5oA4 HIS 10 HE1 -0.09 0.00 -0.05 -0.04 7.75 7.57 1h5oA4 CYS 11 H 0.01 0.11 0.13 -0.55 8.50 8.20 1h5oA4 CYS 11 HA 0.11 0.13 0.57 -0.75 4.58 4.63 1h5oA4 CYS 11 HB2 0.18 0.00 0.10 -0.04 2.97 3.21 1h5oA4 CYS 11 HB3 0.42 0.02 -0.09 -0.04 2.97 3.28 1h5oA4 PHE 12 H 0.12 0.75 0.47 -0.55 8.34 9.13 1h5oA4 PHE 12 HA -0.39 0.12 0.82 -0.75 4.62 4.43 1h5oA4 PHE 12 HB2 -0.13 0.04 0.12 -0.04 3.15 3.14 1h5oA4 PHE 12 HB3 -0.21 0.05 0.04 -0.04 3.06 2.90 1h5oA4 PHE 12 HD2 -0.08 -0.05 -0.00 -0.04 7.28 7.11 1h5oA4 PHE 12 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 1h5oA4 PHE 12 HZ -0.04 -0.03 -0.05 -0.04 7.32 7.15 1h5oA4 PRO 13 HA -1.35 0.02 0.46 -0.51 4.44 3.06 1h5oA4 PRO 13 HB2 -0.30 -0.09 0.02 -0.04 2.28 1.87 1h5oA4 PRO 13 HB3 -0.43 -0.01 0.16 -0.04 2.02 1.71 1h5oA4 PRO 13 HG2 -0.38 0.05 0.08 -0.04 2.03 1.73 1h5oA4 PRO 13 HG3 -1.29 0.03 0.08 -0.04 2.03 0.80 1h5oA4 PRO 13 HD2 -0.26 0.15 0.18 -0.04 3.68 3.72 1h5oA4 PRO 13 HD3 -0.82 0.17 0.19 -0.04 3.65 3.15 1h5oA4 LYS 14 H -0.10 0.14 0.30 -0.55 8.42 8.21 1h5oA4 LYS 14 HA -0.06 0.19 0.61 -0.75 4.32 4.30 1h5oA4 LYS 14 HB2 0.01 0.19 0.12 -0.04 1.87 2.14 1h5oA4 LYS 14 HB3 0.02 -0.14 0.21 -0.04 1.79 1.84 1h5oA4 LYS 14 HG2 -0.02 -0.00 -0.23 -0.04 1.46 1.16 1h5oA4 LYS 14 HG3 -0.04 0.04 -0.01 -0.04 1.46 1.41 1h5oA4 LYS 14 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1h5oA4 LYS 14 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.61 1h5oA4 LYS 14 HE2 0.04 -0.02 0.04 -0.04 2.99 3.00 1h5oA4 LYS 14 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1h5oA4 GLU 15 H -0.04 0.01 0.07 -0.55 8.60 8.09 1h5oA4 GLU 15 HA -0.03 0.09 0.31 -0.75 4.29 3.91 1h5oA4 GLU 15 HB2 -0.02 0.03 0.05 -0.04 2.09 2.10 1h5oA4 GLU 15 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.03 1h5oA4 GLU 15 HG2 -0.04 -0.10 0.08 -0.04 2.34 2.23 1h5oA4 GLU 15 HG3 -0.04 0.06 -0.14 -0.04 2.34 2.17 1h5oA4 LYS 16 H -0.10 -0.04 -0.47 -0.55 8.42 7.25 1h5oA4 LYS 16 HA -0.07 0.07 0.62 -0.75 4.32 4.19 1h5oA4 LYS 16 HB2 -0.10 0.02 -0.02 -0.04 1.87 1.73 1h5oA4 LYS 16 HB3 -0.07 0.05 -0.02 -0.04 1.79 1.70 1h5oA4 LYS 16 HG2 -0.09 -0.12 -0.04 -0.04 1.46 1.17 1h5oA4 LYS 16 HG3 -0.07 0.01 -0.01 -0.04 1.46 1.35 1h5oA4 LYS 16 HD2 -0.04 0.06 -0.17 -0.04 1.69 1.50 1h5oA4 LYS 16 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1h5oA4 LYS 16 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1h5oA4 LYS 16 HE3 -0.05 0.05 0.01 -0.04 2.99 2.96 1h5oA4 ILE 17 H -0.08 0.07 0.14 -0.55 8.25 7.83 1h5oA4 ILE 17 HA -0.11 0.20 0.58 -0.75 4.18 4.09 1h5oA4 ILE 17 HB -0.07 -0.07 0.09 -0.04 1.89 1.79 1h5oA4 ILE 17 HG12 -0.07 0.06 -0.08 -0.04 1.49 1.36 1h5oA4 ILE 17 HG13 -0.06 0.09 -0.12 -0.04 1.21 1.08 1h5oA4 ILE 17 HG23 -0.08 -0.01 -0.23 -0.04 0.93 0.56 1h5oA4 ILE 17 HD13 -0.05 -0.03 -0.01 -0.04 0.88 0.76 1h5oA4 CYS 18 H -0.17 0.23 0.16 -0.55 8.50 8.17 1h5oA4 CYS 18 HA -0.23 0.12 0.85 -0.75 4.58 4.57 1h5oA4 CYS 18 HB2 -0.33 0.01 -0.03 -0.04 2.97 2.58 1h5oA4 CYS 18 HB3 -0.57 -0.02 -0.03 -0.04 2.97 2.31 1h5oA4 LEU 19 H -0.14 0.14 0.06 -0.55 8.37 7.88 1h5oA4 LEU 19 HA -0.09 0.06 0.61 -0.75 4.35 4.17 1h5oA4 LEU 19 HB2 -0.08 0.01 -0.13 -0.04 1.64 1.39 1h5oA4 LEU 19 HB3 -0.07 -0.00 0.06 -0.04 1.64 1.58 1h5oA4 LEU 19 HG -0.05 0.02 -0.05 -0.04 1.64 1.51 1h5oA4 LEU 19 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 1h5oA4 LEU 19 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1h5oA4 PRO 20 HA -0.06 0.04 0.33 -0.51 4.44 4.24 1h5oA4 PRO 20 HB2 -0.06 -0.03 -0.03 -0.04 2.28 2.12 1h5oA4 PRO 20 HB3 -0.05 -0.00 0.09 -0.04 2.02 2.03 1h5oA4 PRO 20 HG2 -0.07 0.11 0.03 -0.04 2.03 2.06 1h5oA4 PRO 20 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1h5oA4 PRO 20 HD2 -0.07 0.11 0.36 -0.04 3.68 4.04 1h5oA4 PRO 20 HD3 -0.05 0.03 0.18 -0.04 3.65 3.76 1h5oA4 PRO 21 HA -0.09 0.37 0.45 -0.51 4.44 4.67 1h5oA4 PRO 21 HB2 -0.06 0.02 0.02 -0.04 2.28 2.23 1h5oA4 PRO 21 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 1h5oA4 PRO 21 HG2 -0.05 0.01 0.10 -0.04 2.03 2.06 1h5oA4 PRO 21 HG3 -0.05 0.04 0.07 -0.04 2.03 2.06 1h5oA4 PRO 21 HD2 -0.05 0.10 0.20 -0.04 3.68 3.89 1h5oA4 PRO 21 HD3 -0.05 0.11 0.20 -0.04 3.65 3.86 1h5oA4 SER 22 H -0.06 0.11 -0.09 -0.55 8.46 7.87 1h5oA4 SER 22 HA -0.06 0.18 0.72 -0.75 4.49 4.57 1h5oA4 SER 22 HB2 -0.05 -0.01 0.16 -0.04 3.95 4.01 1h5oA4 SER 22 HB3 -0.05 0.01 0.19 -0.04 3.93 4.04 1h5oA4 SER 23 H -0.10 0.39 -0.75 -0.55 8.46 7.45 1h5oA4 SER 23 HA -0.15 0.08 0.69 -0.75 4.49 4.36 1h5oA4 SER 23 HB2 -0.11 0.09 0.01 -0.04 3.95 3.90 1h5oA4 SER 23 HB3 -0.13 0.14 0.16 -0.04 3.93 4.07 1h5oA4 ASP 24 H -0.20 0.20 0.06 -0.55 8.40 7.92 1h5oA4 ASP 24 HA -0.37 0.01 0.73 -0.75 4.63 4.25 1h5oA4 ASP 24 HB2 -0.08 0.05 -0.05 -0.04 2.71 2.59 1h5oA4 ASP 24 HB3 -0.13 0.10 -0.09 -0.04 2.70 2.53 1h5oA4 PHE 25 H -0.12 0.75 0.34 -0.55 8.34 8.76 1h5oA4 PHE 25 HA -0.01 0.15 0.82 -0.75 4.62 4.83 1h5oA4 PHE 25 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 1h5oA4 PHE 25 HB3 0.00 -0.14 0.10 -0.04 3.06 2.98 1h5oA4 PHE 25 HD2 0.00 0.02 -0.06 -0.04 7.28 7.20 1h5oA4 PHE 25 HE2 -0.00 0.04 -0.13 -0.04 7.38 7.25 1h5oA4 PHE 25 HZ -0.00 0.03 -0.11 -0.04 7.32 7.20 1h5oA4 GLY 26 H 0.17 0.08 0.07 -0.55 8.43 8.20 1h5oA4 GLY 26 HA2 0.02 -0.01 0.37 -0.51 4.01 3.87 1h5oA4 GLY 26 HA3 0.01 0.21 0.36 -0.51 4.01 4.07 1h5oA4 LYS 27 H -0.03 0.14 0.10 -0.55 8.42 8.07 1h5oA4 LYS 27 HA 0.03 0.23 0.71 -0.75 4.32 4.53 1h5oA4 LYS 27 HB2 0.00 -0.06 0.22 -0.04 1.87 1.99 1h5oA4 LYS 27 HB3 0.08 0.04 0.04 -0.04 1.79 1.91 1h5oA4 LYS 27 HG2 -0.30 -0.12 0.13 -0.04 1.46 1.13 1h5oA4 LYS 27 HG3 -0.14 0.32 0.14 -0.04 1.46 1.73 1h5oA4 LYS 27 HD2 -0.68 0.14 0.08 -0.04 1.69 1.18 1h5oA4 LYS 27 HD3 -0.23 -0.15 -0.01 -0.04 1.68 1.24 1h5oA4 LYS 27 HE2 -0.17 -0.07 0.11 -0.04 2.99 2.81 1h5oA4 LYS 27 HE3 -0.76 -0.01 0.07 -0.04 2.99 2.25 1h5oA4 MET 28 H 0.07 0.37 0.03 -0.55 8.47 8.39 1h5oA4 MET 28 HA 0.02 0.17 0.41 -0.75 4.52 4.36 1h5oA4 MET 28 HB2 0.05 -0.08 0.12 -0.04 2.15 2.20 1h5oA4 MET 28 HB3 -0.02 -0.09 -0.01 -0.04 2.03 1.87 1h5oA4 MET 28 HG2 -0.00 0.04 -0.17 -0.04 2.63 2.45 1h5oA4 MET 28 HG3 0.09 0.12 -0.25 -0.04 2.56 2.48 1h5oA4 MET 28 HE3 -0.27 -0.01 -0.18 -0.04 2.10 1.59 1h5oA4 ASP 29 H 0.04 0.06 0.09 -0.55 8.40 8.05 1h5oA4 ASP 29 HA 0.02 0.34 0.87 -0.75 4.63 5.10 1h5oA4 ASP 29 HB2 -0.01 0.12 0.19 -0.04 2.71 2.97 1h5oA4 ASP 29 HB3 -0.01 -0.18 -0.01 -0.04 2.70 2.46 1h5oA4 CYS 30 H 0.07 -0.01 -0.09 -0.55 8.50 7.92 1h5oA4 CYS 30 HA -0.01 0.24 0.82 -0.75 4.58 4.88 1h5oA4 CYS 30 HB2 0.19 0.07 -0.04 -0.04 2.97 3.15 1h5oA4 CYS 30 HB3 0.07 -0.10 0.10 -0.04 2.97 3.00 1h5oA4 ARG 31 H -0.14 0.05 0.05 -0.55 8.46 7.87 1h5oA4 ARG 31 HA 0.01 0.20 0.37 -0.75 4.34 4.16 1h5oA4 ARG 31 HB2 -0.08 -0.03 0.15 -0.04 1.90 1.89 1h5oA4 ARG 31 HB3 -0.28 0.06 0.07 -0.04 1.80 1.61 1h5oA4 ARG 31 HG2 -0.62 -0.00 -0.06 -0.04 1.67 0.95 1h5oA4 ARG 31 HG3 -0.09 -0.19 -0.20 -0.04 1.67 1.16 1h5oA4 ARG 31 HD2 -0.61 0.01 -0.08 -0.04 3.22 2.51 1h5oA4 ARG 31 HD3 -0.28 0.03 -0.00 -0.04 3.22 2.93 1h5oA4 TRP 32 H 0.23 0.12 0.14 -0.55 7.97 7.92 1h5oA4 TRP 32 HA 0.03 0.16 0.39 -0.75 4.62 4.45 1h5oA4 TRP 32 HB2 0.00 0.03 0.15 -0.04 3.23 3.37 1h5oA4 TRP 32 HB3 0.01 -0.08 0.16 -0.04 3.23 3.28 1h5oA4 TRP 32 HD1 0.03 -0.03 -0.07 -0.04 7.22 7.11 1h5oA4 TRP 32 HE1 0.03 0.00 -0.03 -0.04 10.20 10.16 1h5oA4 TRP 32 HE3 0.02 0.01 0.04 -0.04 7.59 7.61 1h5oA4 TRP 32 HZ2 0.02 0.00 0.00 -0.04 7.44 7.42 1h5oA4 TRP 32 HZ3 0.02 0.02 0.03 -0.04 7.13 7.16 1h5oA4 TRP 32 HH2 0.02 0.00 0.02 -0.04 7.19 7.19 1h5oA4 ARG 33 H 0.22 0.03 -0.05 -0.55 8.46 8.10 1h5oA4 ARG 33 HA -0.08 0.23 0.59 -0.75 4.34 4.33 1h5oA4 ARG 33 HB2 0.24 -0.03 0.09 -0.04 1.90 2.15 1h5oA4 ARG 33 HB3 0.17 -0.03 0.20 -0.04 1.80 2.10 1h5oA4 ARG 33 HG2 0.11 0.08 -0.03 -0.04 1.67 1.79 1h5oA4 ARG 33 HG3 0.37 -0.07 -0.04 -0.04 1.67 1.89 1h5oA4 ARG 33 HD2 0.17 -0.02 0.03 -0.04 3.22 3.36 1h5oA4 ARG 33 HD3 0.14 0.00 0.03 -0.04 3.22 3.35 1h5oA4 TRP 34 H 0.22 0.30 -0.78 -0.55 7.97 7.16 1h5oA4 TRP 34 HA 0.00 0.12 0.83 -0.75 4.62 4.82 1h5oA4 TRP 34 HB2 0.02 -0.11 -0.08 -0.04 3.23 3.02 1h5oA4 TRP 34 HB3 0.02 0.09 -0.13 -0.04 3.23 3.16 1h5oA4 TRP 34 HD1 0.02 0.03 -0.67 -0.04 7.22 6.56 1h5oA4 TRP 34 HE1 0.03 0.01 -0.03 -0.04 10.20 10.16 1h5oA4 TRP 34 HE3 -0.01 -0.03 -0.19 -0.04 7.59 7.32 1h5oA4 TRP 34 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 1h5oA4 TRP 34 HZ3 -0.04 0.04 -0.08 -0.04 7.13 7.01 1h5oA4 TRP 34 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 1h5oA4 LYS 35 H 0.10 0.75 0.26 -0.55 8.42 8.98 1h5oA4 LYS 35 HA 0.09 0.25 0.84 -0.75 4.32 4.75 1h5oA4 LYS 35 HB2 0.03 0.34 0.16 -0.04 1.87 2.35 1h5oA4 LYS 35 HB3 -0.01 -0.05 -0.21 -0.04 1.79 1.48 1h5oA4 LYS 35 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.43 1h5oA4 LYS 35 HG3 0.02 -0.06 -0.16 -0.04 1.46 1.21 1h5oA4 LYS 35 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.52 1h5oA4 LYS 35 HD3 -0.04 -0.07 -0.09 -0.04 1.68 1.44 1h5oA4 LYS 35 HE2 -0.06 -0.04 -0.00 -0.04 2.99 2.85 1h5oA4 LYS 35 HE3 -0.06 0.17 0.06 -0.04 2.99 3.11 1h5oA4 CYS 36 H 0.13 0.47 0.10 -0.55 8.50 8.65 1h5oA4 CYS 36 HA 0.19 0.18 0.84 -0.75 4.58 5.03 1h5oA4 CYS 36 HB2 0.13 -0.17 -0.01 -0.04 2.97 2.88 1h5oA4 CYS 36 HB3 0.26 -0.04 0.11 -0.04 2.97 3.26 1h5oA4 CYS 37 H 0.33 0.36 0.34 -0.55 8.50 8.99 1h5oA4 CYS 37 HA -0.05 0.04 0.85 -0.75 4.58 4.66 1h5oA4 CYS 37 HB2 -0.05 0.04 0.02 -0.04 2.97 2.93 1h5oA4 CYS 37 HB3 -0.11 -0.03 0.09 -0.04 2.97 2.88 1h5oA4 LYS 38 H -0.15 0.49 0.31 -0.55 8.42 8.52 1h5oA4 LYS 38 HA 0.04 0.14 0.75 -0.75 4.32 4.50 1h5oA4 LYS 38 HB2 0.12 -0.02 -0.16 -0.04 1.87 1.77 1h5oA4 LYS 38 HB3 -0.15 -0.01 -0.05 -0.04 1.79 1.54 1h5oA4 LYS 38 HG2 0.02 -0.05 -0.28 -0.04 1.46 1.11 1h5oA4 LYS 38 HG3 0.07 -0.07 0.09 -0.04 1.46 1.51 1h5oA4 LYS 38 HD2 0.22 0.14 -0.03 -0.04 1.69 1.97 1h5oA4 LYS 38 HD3 0.13 -0.05 -0.11 -0.04 1.68 1.61 1h5oA4 LYS 38 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 1h5oA4 LYS 38 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 1h5oA4 LYS 39 H -0.00 0.57 0.04 -0.55 8.42 8.48 1h5oA4 LYS 39 HA -0.07 0.23 0.71 -0.75 4.32 4.44 1h5oA4 LYS 39 HB2 -0.02 -0.16 0.07 -0.04 1.87 1.73 1h5oA4 LYS 39 HB3 -0.04 0.00 0.05 -0.04 1.79 1.76 1h5oA4 LYS 39 HG2 -0.09 0.18 -0.16 -0.04 1.46 1.34 1h5oA4 LYS 39 HG3 -0.07 -0.05 -0.13 -0.04 1.46 1.18 1h5oA4 LYS 39 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 1h5oA4 LYS 39 HD3 -0.05 0.01 0.05 -0.04 1.68 1.65 1h5oA4 LYS 39 HE2 -0.12 -0.01 0.06 -0.04 2.99 2.87 1h5oA4 LYS 39 HE3 -0.13 -0.03 -0.02 -0.04 2.99 2.76 1h5oA4 GLY 40 H -0.00 0.11 -0.10 -0.55 8.43 7.89 1h5oA4 GLY 40 HA2 -0.01 0.07 0.36 -0.51 4.01 3.92 1h5oA4 GLY 40 HA3 -0.00 0.13 0.43 -0.51 4.01 4.06 1h5oA4 SER 41 H 0.00 0.19 0.03 -0.55 8.46 8.14 1h5oA4 SER 41 HA 0.02 0.19 0.78 -0.75 4.49 4.72 1h5oA4 SER 41 HB2 0.01 0.01 0.20 -0.04 3.95 4.12 1h5oA4 SER 41 HB3 0.01 0.03 0.18 -0.04 3.93 4.11 1h5oA4 GLY 42 H 0.03 0.48 -0.65 -0.55 8.43 7.74 1h5oA4 GLY 42 HA2 0.05 0.15 0.29 -0.51 4.01 3.99 1h5oA4 GLY 42 HA3 0.07 0.11 0.17 -0.51 4.01 3.85