============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 23 1.000 34.139 318.031 204.259 -99.200 -91.000 PHE 26 1.000 40.043 323.097 202.632 -99.200 -91.000 TRP 32 1.040 31.539 333.440 192.642 -99.200 -91.000 TRP6 32 1.020 33.217 334.943 191.928 -99.200 -91.000 TYR 35 0.840 27.781 328.928 188.115 -99.200 -91.000 HIS 36 0.900 30.569 332.984 188.625 -99.200 -91.000 TYR 40 0.840 36.088 334.300 185.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag1M1 ILE 1 HA 0.00 -0.08 0.21 -0.75 4.18 3.56 3ag1M1 ILE 1 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 3ag1M1 ILE 1 HG12 0.00 0.02 -0.20 -0.04 1.49 1.27 3ag1M1 ILE 1 HG13 0.00 -0.01 0.07 -0.04 1.21 1.23 3ag1M1 ILE 1 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 3ag1M1 ILE 1 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 3ag1M1 THR 2 H 0.00 0.11 0.14 -0.55 8.28 7.98 3ag1M1 THR 2 HA 0.00 0.19 0.79 -0.75 4.39 4.63 3ag1M1 THR 2 HB 0.00 0.00 0.07 -0.04 4.32 4.35 3ag1M1 THR 2 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 3ag1M1 ALA 3 H 0.00 0.31 0.18 -0.55 8.40 8.34 3ag1M1 ALA 3 HA 0.00 0.11 0.81 -0.75 4.34 4.51 3ag1M1 ALA 3 HB3 0.00 0.02 -0.11 -0.04 1.41 1.28 3ag1M1 LYS 4 H 0.00 0.09 0.12 -0.55 8.42 8.07 3ag1M1 LYS 4 HA 0.00 0.10 0.63 -0.75 4.32 4.30 3ag1M1 LYS 4 HB2 0.00 0.03 0.00 -0.04 1.87 1.86 3ag1M1 LYS 4 HB3 0.00 0.05 0.12 -0.04 1.79 1.92 3ag1M1 LYS 4 HG2 0.00 -0.02 -0.00 -0.04 1.46 1.40 3ag1M1 LYS 4 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 3ag1M1 LYS 4 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 3ag1M1 LYS 4 HD3 0.00 -0.02 0.00 -0.04 1.68 1.63 3ag1M1 LYS 4 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3ag1M1 LYS 4 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3ag1M1 PRO 5 HA 0.00 0.03 0.62 -0.51 4.44 4.58 3ag1M1 PRO 5 HB2 0.00 0.10 -0.08 -0.04 2.28 2.25 3ag1M1 PRO 5 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 3ag1M1 PRO 5 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 3ag1M1 PRO 5 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 3ag1M1 PRO 5 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 3ag1M1 PRO 5 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 3ag1M1 ALA 6 H 0.00 0.06 0.09 -0.55 8.40 8.00 3ag1M1 ALA 6 HA 0.00 0.00 0.27 -0.75 4.34 3.86 3ag1M1 ALA 6 HB3 0.00 0.00 -0.03 -0.04 1.41 1.34 3ag1M1 LYS 7 H 0.00 0.09 0.13 -0.55 8.42 8.09 3ag1M1 LYS 7 HA 0.00 0.17 0.69 -0.75 4.32 4.43 3ag1M1 LYS 7 HB2 0.00 -0.06 0.11 -0.04 1.87 1.88 3ag1M1 LYS 7 HB3 0.00 0.01 -0.03 -0.04 1.79 1.74 3ag1M1 LYS 7 HG2 0.00 0.02 0.07 -0.04 1.46 1.51 3ag1M1 LYS 7 HG3 0.00 0.05 0.04 -0.04 1.46 1.51 3ag1M1 LYS 7 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3ag1M1 LYS 7 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3ag1M1 LYS 7 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3ag1M1 LYS 7 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3ag1M1 THR 8 H 0.00 0.01 -0.14 -0.55 8.28 7.60 3ag1M1 THR 8 HA 0.00 0.22 0.64 -0.75 4.39 4.50 3ag1M1 THR 8 HB 0.00 0.04 0.08 -0.04 4.32 4.40 3ag1M1 THR 8 HG23 0.00 -0.00 -0.13 -0.04 1.22 1.05 3ag1M1 PRO 9 HA -0.00 -0.04 0.24 -0.51 4.44 4.13 3ag1M1 PRO 9 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.15 3ag1M1 PRO 9 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 3ag1M1 PRO 9 HG2 -0.00 0.03 -0.01 -0.04 2.03 2.00 3ag1M1 PRO 9 HG3 -0.00 0.12 -0.04 -0.04 2.03 2.07 3ag1M1 PRO 9 HD2 -0.00 0.09 0.00 -0.04 3.68 3.73 3ag1M1 PRO 9 HD3 -0.00 0.30 -0.47 -0.04 3.65 3.44 3ag1M1 THR 10 H -0.00 0.16 0.14 -0.55 8.28 8.03 3ag1M1 THR 10 HA -0.00 0.10 0.80 -0.75 4.39 4.53 3ag1M1 THR 10 HB -0.00 -0.03 0.16 -0.04 4.32 4.41 3ag1M1 THR 10 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.06 3ag1M1 SER 11 H -0.00 0.12 0.07 -0.55 8.46 8.11 3ag1M1 SER 11 HA -0.01 0.18 0.28 -0.75 4.49 4.18 3ag1M1 SER 11 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 3ag1M1 SER 11 HB3 -0.00 0.12 0.07 -0.04 3.93 4.07 3ag1M1 PRO 12 HA -0.01 0.11 0.46 -0.51 4.44 4.48 3ag1M1 PRO 12 HB2 -0.01 -0.00 0.14 -0.04 2.28 2.37 3ag1M1 PRO 12 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 3ag1M1 PRO 12 HG2 -0.01 0.09 0.11 -0.04 2.03 2.18 3ag1M1 PRO 12 HG3 -0.01 0.09 0.12 -0.04 2.03 2.20 3ag1M1 PRO 12 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 3ag1M1 PRO 12 HD3 -0.01 0.19 0.24 -0.04 3.65 4.02 3ag1M1 LYS 13 H -0.01 0.13 -0.17 -0.55 8.42 7.82 3ag1M1 LYS 13 HA -0.01 0.10 0.27 -0.75 4.32 3.92 3ag1M1 LYS 13 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 3ag1M1 LYS 13 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 3ag1M1 LYS 13 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 3ag1M1 LYS 13 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 3ag1M1 LYS 13 HD2 -0.01 -0.03 -0.23 -0.04 1.69 1.39 3ag1M1 LYS 13 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 3ag1M1 LYS 13 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3ag1M1 LYS 13 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.89 3ag1M1 GLU 14 H -0.01 0.05 -0.26 -0.55 8.60 7.83 3ag1M1 GLU 14 HA -0.01 0.07 0.44 -0.75 4.29 4.04 3ag1M1 GLU 14 HB2 -0.01 0.05 0.09 -0.04 2.09 2.18 3ag1M1 GLU 14 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 3ag1M1 GLU 14 HG2 -0.00 0.05 0.03 -0.04 2.34 2.37 3ag1M1 GLU 14 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.27 3ag1M1 GLN 15 H -0.01 0.60 -0.18 -0.55 8.47 8.33 3ag1M1 GLN 15 HA -0.02 0.01 0.54 -0.75 4.36 4.14 3ag1M1 GLN 15 HB2 -0.02 0.09 0.13 -0.04 2.15 2.31 3ag1M1 GLN 15 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.96 3ag1M1 GLN 15 HG2 -0.01 -0.04 0.00 -0.04 2.40 2.31 3ag1M1 GLN 15 HG3 -0.01 0.07 -0.12 -0.04 2.39 2.28 3ag1M1 GLN 15 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 3ag1M1 GLN 15 HE22 -0.01 0.29 -0.17 -0.04 7.69 7.76 3ag1M1 ALA 16 H -0.03 0.56 -0.10 -0.55 8.40 8.28 3ag1M1 ALA 16 HA -0.06 -0.00 0.31 -0.75 4.34 3.83 3ag1M1 ALA 16 HB3 -0.03 0.03 0.14 -0.04 1.41 1.50 3ag1M1 ILE 17 H -0.02 0.37 -0.27 -0.55 8.25 7.78 3ag1M1 ILE 17 HA -0.02 0.01 0.19 -0.75 4.18 3.61 3ag1M1 ILE 17 HB -0.01 0.13 0.19 -0.04 1.89 2.15 3ag1M1 ILE 17 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 3ag1M1 ILE 17 HG13 -0.01 0.01 0.04 -0.04 1.21 1.20 3ag1M1 ILE 17 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 3ag1M1 ILE 17 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 3ag1M1 GLY 18 H -0.01 0.58 0.03 -0.55 8.43 8.48 3ag1M1 GLY 18 HA2 0.01 0.01 0.50 -0.51 4.01 4.01 3ag1M1 GLY 18 HA3 0.00 0.05 0.33 -0.51 4.01 3.89 3ag1M1 LEU 19 H -0.05 0.86 -0.06 -0.55 8.37 8.58 3ag1M1 LEU 19 HA -0.07 -0.01 0.52 -0.75 4.35 4.03 3ag1M1 LEU 19 HB2 -0.12 0.04 0.11 -0.04 1.64 1.62 3ag1M1 LEU 19 HB3 -0.19 0.09 0.13 -0.04 1.64 1.63 3ag1M1 LEU 19 HG -0.69 -0.02 -0.07 -0.04 1.64 0.81 3ag1M1 LEU 19 HD13 -0.27 -0.02 0.09 -0.04 0.93 0.69 3ag1M1 LEU 19 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.64 3ag1M1 SER 20 H -0.07 0.55 -0.11 -0.55 8.46 8.28 3ag1M1 SER 20 HA -0.08 -0.01 0.29 -0.75 4.49 3.93 3ag1M1 SER 20 HB2 -0.02 0.11 0.18 -0.04 3.95 4.17 3ag1M1 SER 20 HB3 -0.00 -0.07 -0.00 -0.04 3.93 3.82 3ag1M1 VAL 21 H 0.02 0.62 -0.05 -0.55 8.24 8.28 3ag1M1 VAL 21 HA 0.05 -0.00 0.34 -0.75 4.13 3.77 3ag1M1 VAL 21 HB 0.04 0.08 0.16 -0.04 2.12 2.36 3ag1M1 VAL 21 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.86 3ag1M1 VAL 21 HG23 0.02 0.05 0.06 -0.04 0.95 1.03 3ag1M1 THR 22 H 0.10 0.47 -0.25 -0.55 8.28 8.05 3ag1M1 THR 22 HA 0.19 0.01 0.47 -0.75 4.39 4.30 3ag1M1 THR 22 HB 0.25 0.10 0.18 -0.04 4.32 4.81 3ag1M1 THR 22 HG23 0.27 -0.02 -0.11 -0.04 1.22 1.31 3ag1M1 PHE 23 H 0.41 0.70 0.02 -0.55 8.34 8.93 3ag1M1 PHE 23 HA 0.05 0.00 0.50 -0.75 4.62 4.42 3ag1M1 PHE 23 HB2 0.03 0.16 0.21 -0.04 3.15 3.51 3ag1M1 PHE 23 HB3 0.03 -0.06 0.04 -0.04 3.06 3.03 3ag1M1 PHE 23 HD2 -0.01 -0.04 0.03 -0.04 7.28 7.23 3ag1M1 PHE 23 HE2 -0.04 -0.02 0.01 -0.04 7.38 7.29 3ag1M1 PHE 23 HZ -0.05 -0.01 0.00 -0.04 7.32 7.22 3ag1M1 LEU 24 H 0.19 0.57 -0.17 -0.55 8.37 8.42 3ag1M1 LEU 24 HA 0.13 -0.02 0.39 -0.75 4.35 4.10 3ag1M1 LEU 24 HB2 0.08 0.12 0.09 -0.04 1.64 1.89 3ag1M1 LEU 24 HB3 0.07 -0.07 0.04 -0.04 1.64 1.63 3ag1M1 LEU 24 HG 0.10 0.17 0.09 -0.04 1.64 1.96 3ag1M1 LEU 24 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3ag1M1 LEU 24 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 3ag1M1 SER 25 H 0.15 0.51 -0.19 -0.55 8.46 8.39 3ag1M1 SER 25 HA 0.02 0.01 0.60 -0.75 4.49 4.38 3ag1M1 SER 25 HB2 -0.07 -0.07 0.08 -0.04 3.95 3.86 3ag1M1 SER 25 HB3 0.02 -0.00 0.14 -0.04 3.93 4.05 3ag1M1 PHE 26 H 0.32 0.33 -0.27 -0.55 8.34 8.17 3ag1M1 PHE 26 HA 0.00 0.09 0.70 -0.75 4.62 4.66 3ag1M1 PHE 26 HB2 -0.06 0.13 0.20 -0.04 3.15 3.38 3ag1M1 PHE 26 HB3 -0.05 -0.05 -0.02 -0.04 3.06 2.89 3ag1M1 PHE 26 HD2 -0.01 0.17 0.05 -0.04 7.28 7.45 3ag1M1 PHE 26 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 3ag1M1 PHE 26 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 3ag1M1 LEU 27 H 0.16 0.43 0.09 -0.55 8.37 8.51 3ag1M1 LEU 27 HA 0.10 0.06 0.47 -0.75 4.35 4.23 3ag1M1 LEU 27 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 3ag1M1 LEU 27 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 3ag1M1 LEU 27 HG 0.04 0.17 0.14 -0.04 1.64 1.95 3ag1M1 LEU 27 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3ag1M1 LEU 27 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3ag1M1 LEU 28 H 0.08 0.60 0.04 -0.55 8.37 8.55 3ag1M1 LEU 28 HA 0.09 0.01 0.38 -0.75 4.35 4.08 3ag1M1 LEU 28 HB2 0.04 0.15 0.15 -0.04 1.64 1.94 3ag1M1 LEU 28 HB3 0.04 -0.06 -0.00 -0.04 1.64 1.58 3ag1M1 LEU 28 HG 0.06 0.04 0.14 -0.04 1.64 1.84 3ag1M1 LEU 28 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 3ag1M1 LEU 28 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 3ag1M1 PRO 29 HA 0.11 0.08 0.57 -0.51 4.44 4.69 3ag1M1 PRO 29 HB2 0.04 0.04 0.04 -0.04 2.28 2.36 3ag1M1 PRO 29 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3ag1M1 PRO 29 HG2 -0.03 0.19 0.09 -0.04 2.03 2.25 3ag1M1 PRO 29 HG3 -0.02 -0.01 0.06 -0.04 2.03 2.01 3ag1M1 PRO 29 HD2 0.05 0.21 -0.38 -0.04 3.68 3.52 3ag1M1 PRO 29 HD3 0.03 0.13 0.06 -0.04 3.65 3.82 3ag1M1 ALA 30 H 0.10 0.33 -0.15 -0.55 8.40 8.14 3ag1M1 ALA 30 HA 0.13 0.03 0.45 -0.75 4.34 4.20 3ag1M1 ALA 30 HB3 0.09 0.04 0.08 -0.04 1.41 1.57 3ag1M1 GLY 31 H 0.13 0.56 -0.16 -0.55 8.43 8.42 3ag1M1 GLY 31 HA2 0.12 -0.03 0.46 -0.51 4.01 4.05 3ag1M1 GLY 31 HA3 0.13 0.11 0.31 -0.51 4.01 4.05 3ag1M1 TRP 32 H 0.36 0.55 -0.21 -0.55 7.97 8.13 3ag1M1 TRP 32 HA 0.16 -0.01 0.40 -0.75 4.62 4.42 3ag1M1 TRP 32 HB2 0.07 0.08 0.16 -0.04 3.23 3.50 3ag1M1 TRP 32 HB3 0.10 0.11 0.18 -0.04 3.23 3.59 3ag1M1 TRP 32 HD1 0.12 -0.02 0.01 -0.04 7.22 7.29 3ag1M1 TRP 32 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.11 3ag1M1 TRP 32 HE3 0.11 0.06 -0.13 -0.04 7.59 7.59 3ag1M1 TRP 32 HZ2 -0.17 -0.01 -0.02 -0.04 7.44 7.19 3ag1M1 TRP 32 HZ3 0.04 -0.00 -0.04 -0.04 7.13 7.08 3ag1M1 TRP 32 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 3ag1M1 VAL 33 H 0.41 0.51 -0.09 -0.55 8.24 8.51 3ag1M1 VAL 33 HA 0.22 0.00 0.33 -0.75 4.13 3.93 3ag1M1 VAL 33 HB 0.20 0.08 0.19 -0.04 2.12 2.55 3ag1M1 VAL 33 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.95 3ag1M1 VAL 33 HG23 0.32 0.02 0.05 -0.04 0.95 1.30 3ag1M1 LEU 34 H 0.14 0.70 -0.03 -0.55 8.37 8.64 3ag1M1 LEU 34 HA 0.05 -0.00 0.42 -0.75 4.35 4.06 3ag1M1 LEU 34 HB2 0.09 0.24 0.19 -0.04 1.64 2.12 3ag1M1 LEU 34 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.56 3ag1M1 LEU 34 HG 0.03 -0.04 0.02 -0.04 1.64 1.61 3ag1M1 LEU 34 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.93 3ag1M1 LEU 34 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 3ag1M1 TYR 35 H 0.11 0.74 -0.12 -0.55 8.29 8.47 3ag1M1 TYR 35 HA -0.17 -0.02 0.55 -0.75 4.56 4.17 3ag1M1 TYR 35 HB2 -0.12 0.05 0.16 -0.04 3.06 3.10 3ag1M1 TYR 35 HB3 -0.37 0.17 0.18 -0.04 2.98 2.91 3ag1M1 TYR 35 HD2 -0.92 0.02 -0.09 -0.04 7.15 6.12 3ag1M1 TYR 35 HE2 -0.23 -0.03 -0.01 -0.04 6.85 6.54 3ag1M1 HIS 36 H -0.17 0.49 -0.25 -0.55 8.41 7.93 3ag1M1 HIS 36 HA -0.45 0.03 0.67 -0.75 4.63 4.13 3ag1M1 HIS 36 HB2 -0.75 0.13 0.07 -0.04 3.26 2.67 3ag1M1 HIS 36 HB3 -0.95 -0.09 0.12 -0.04 3.20 2.24 3ag1M1 HIS 36 HD2 -0.21 -0.04 0.00 -0.04 6.97 6.67 3ag1M1 HIS 36 HE1 -0.56 -0.05 0.00 -0.04 7.75 7.10 3ag1M1 LEU 37 H -0.22 0.45 -0.44 -0.55 8.37 7.62 3ag1M1 LEU 37 HA -0.01 0.04 0.32 -0.75 4.35 3.95 3ag1M1 LEU 37 HB2 -0.09 0.27 0.17 -0.04 1.64 1.95 3ag1M1 LEU 37 HB3 -0.06 -0.06 -0.15 -0.04 1.64 1.33 3ag1M1 LEU 37 HG 0.06 0.04 0.03 -0.04 1.64 1.72 3ag1M1 LEU 37 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 3ag1M1 LEU 37 HD23 0.13 -0.02 0.02 -0.04 0.89 0.98 3ag1M1 ASP 38 H -0.26 0.20 -0.32 -0.55 8.40 7.46 3ag1M1 ASP 38 HA -0.10 0.05 0.57 -0.75 4.63 4.39 3ag1M1 ASP 38 HB2 -0.19 0.06 0.12 -0.04 2.71 2.66 3ag1M1 ASP 38 HB3 -0.17 0.03 0.05 -0.04 2.70 2.57 3ag1M1 ASN 39 H -0.29 0.13 -0.11 -0.55 8.53 7.73 3ag1M1 ASN 39 HA -0.10 0.08 0.48 -0.75 4.76 4.47 3ag1M1 ASN 39 HB2 -0.43 0.16 -0.06 -0.04 2.88 2.51 3ag1M1 ASN 39 HB3 -0.09 -0.03 0.03 -0.04 2.79 2.66 3ag1M1 ASN 39 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 3ag1M1 ASN 39 HD22 -0.03 0.02 0.02 -0.04 7.74 7.71 3ag1M1 TYR 40 H -0.26 0.27 -0.54 -0.55 8.29 7.22 3ag1M1 TYR 40 HA -0.02 0.15 0.74 -0.75 4.56 4.67 3ag1M1 TYR 40 HB2 -0.02 0.08 0.04 -0.04 3.06 3.11 3ag1M1 TYR 40 HB3 -0.01 -0.05 0.02 -0.04 2.98 2.89 3ag1M1 TYR 40 HD2 -0.03 0.01 -0.09 -0.04 7.15 6.99 3ag1M1 TYR 40 HE2 -0.11 -0.01 -0.07 -0.04 6.85 6.63 3ag1M1 LYS 41 H 0.02 0.30 -0.07 -0.55 8.42 8.12 3ag1M1 LYS 41 HA 0.04 0.01 0.43 -0.75 4.32 4.05 3ag1M1 LYS 41 HB2 -0.02 0.10 0.26 -0.04 1.87 2.17 3ag1M1 LYS 41 HB3 -0.00 -0.07 0.03 -0.04 1.79 1.70 3ag1M1 LYS 41 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 3ag1M1 LYS 41 HG3 0.03 0.17 0.07 -0.04 1.46 1.68 3ag1M1 LYS 41 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 3ag1M1 LYS 41 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 3ag1M1 LYS 41 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3ag1M1 LYS 41 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3ag1M1 LYS 42 H -0.01 0.27 0.04 -0.55 8.42 8.16 3ag1M1 LYS 42 HA 0.01 0.16 1.06 -0.75 4.32 4.79 3ag1M1 LYS 42 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 3ag1M1 LYS 42 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 3ag1M1 LYS 42 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.39 3ag1M1 LYS 42 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.34 3ag1M1 LYS 42 HD2 0.00 0.03 0.04 -0.04 1.69 1.72 3ag1M1 LYS 42 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3ag1M1 LYS 42 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 3ag1M1 LYS 42 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 3ag1M1 SER 43 H 0.02 0.21 -0.21 -0.55 8.46 7.93 3ag1M1 SER 43 HA 0.02 -0.01 0.17 -0.75 4.49 3.91 3ag1M1 SER 43 HB2 0.04 0.24 -0.47 -0.04 3.95 3.72 3ag1M1 SER 43 HB3 0.06 -0.09 0.06 -0.04 3.93 3.92