============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 18 1.000 139.749 363.093 202.348 -99.200 -91.000 HIS 19 0.900 140.667 358.225 203.047 -99.200 -91.000 PHE 24 1.000 130.464 359.445 193.492 -99.200 -91.000 PHE 30 1.000 137.647 352.873 184.880 -99.200 -91.000 PHE 33 1.000 141.836 355.319 180.747 -99.200 -91.000 TYR 34 0.840 136.387 349.793 179.005 -99.200 -91.000 PHE 36 1.000 140.035 359.586 174.826 -99.200 -91.000 TYR 46 0.840 133.950 347.482 164.606 -99.200 -91.000 PHE 49 1.000 136.774 348.323 157.491 -99.200 -91.000 TYR 50 0.840 131.670 347.959 158.226 -99.200 -91.000 TYR 53 0.840 133.804 347.078 153.255 -99.200 -91.000 PHE 59 1.000 134.911 338.906 144.952 -99.200 -91.000 PHE 68 1.000 137.532 335.427 147.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag1V1 THR 2 HA -0.00 -0.08 0.16 -0.75 4.39 3.71 3ag1V1 THR 2 HB -0.00 0.10 -0.09 -0.04 4.32 4.28 3ag1V1 THR 2 HG23 -0.00 -0.04 0.05 -0.04 1.22 1.19 3ag1V1 ALA 3 H -0.00 0.03 0.06 -0.55 8.40 7.94 3ag1V1 ALA 3 HA -0.00 0.04 0.42 -0.75 4.34 4.04 3ag1V1 ALA 3 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 3ag1V1 LEU 4 H -0.00 0.07 0.18 -0.55 8.37 8.06 3ag1V1 LEU 4 HA -0.00 0.07 0.65 -0.75 4.35 4.31 3ag1V1 LEU 4 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.65 3ag1V1 LEU 4 HB3 -0.00 0.06 0.09 -0.04 1.64 1.74 3ag1V1 LEU 4 HG -0.00 0.03 0.11 -0.04 1.64 1.73 3ag1V1 LEU 4 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 3ag1V1 LEU 4 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 3ag1V1 ALA 5 H -0.00 0.11 0.12 -0.55 8.40 8.07 3ag1V1 ALA 5 HA -0.00 0.11 0.74 -0.75 4.34 4.43 3ag1V1 ALA 5 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 3ag1V1 LYS 6 H -0.00 0.08 0.10 -0.55 8.42 8.04 3ag1V1 LYS 6 HA -0.00 0.12 0.42 -0.75 4.32 4.10 3ag1V1 LYS 6 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.92 3ag1V1 LYS 6 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.82 3ag1V1 LYS 6 HG2 -0.00 0.26 -0.22 -0.04 1.46 1.45 3ag1V1 LYS 6 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.43 3ag1V1 LYS 6 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 3ag1V1 LYS 6 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 3ag1V1 LYS 6 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3ag1V1 LYS 6 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 3ag1V1 PRO 7 HA -0.01 0.04 0.58 -0.51 4.44 4.55 3ag1V1 PRO 7 HB2 -0.01 0.09 0.07 -0.04 2.28 2.39 3ag1V1 PRO 7 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 3ag1V1 PRO 7 HG2 -0.00 0.01 -0.05 -0.04 2.03 1.94 3ag1V1 PRO 7 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 3ag1V1 PRO 7 HD2 -0.00 0.01 0.18 -0.04 3.68 3.83 3ag1V1 PRO 7 HD3 -0.00 0.30 0.23 -0.04 3.65 4.13 3ag1V1 GLN 8 H -0.01 0.09 0.12 -0.55 8.47 8.13 3ag1V1 GLN 8 HA -0.00 0.06 0.72 -0.75 4.36 4.38 3ag1V1 GLN 8 HB2 -0.01 0.01 0.16 -0.04 2.15 2.27 3ag1V1 GLN 8 HB3 -0.00 -0.00 -0.06 -0.04 2.02 1.92 3ag1V1 GLN 8 HG2 -0.00 0.04 0.10 -0.04 2.40 2.49 3ag1V1 GLN 8 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 3ag1V1 GLN 8 HE21 0.00 0.42 0.11 -0.04 6.97 7.46 3ag1V1 GLN 8 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 3ag1V1 MET 9 H -0.00 0.03 0.17 -0.55 8.47 8.12 3ag1V1 MET 9 HA -0.00 0.21 0.83 -0.75 4.52 4.81 3ag1V1 MET 9 HB2 -0.00 0.01 0.01 -0.04 2.15 2.12 3ag1V1 MET 9 HB3 -0.00 -0.03 0.06 -0.04 2.03 2.02 3ag1V1 MET 9 HG2 -0.00 -0.01 -0.07 -0.04 2.63 2.50 3ag1V1 MET 9 HG3 -0.00 0.13 -0.51 -0.04 2.56 2.14 3ag1V1 MET 9 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 3ag1V1 ARG 10 H 0.00 0.10 0.13 -0.55 8.46 8.13 3ag1V1 ARG 10 HA 0.00 0.15 0.91 -0.75 4.34 4.65 3ag1V1 ARG 10 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 3ag1V1 ARG 10 HB3 0.00 0.02 0.07 -0.04 1.80 1.85 3ag1V1 ARG 10 HG2 0.00 0.09 -0.08 -0.04 1.67 1.63 3ag1V1 ARG 10 HG3 0.00 -0.14 -0.17 -0.04 1.67 1.32 3ag1V1 ARG 10 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 3ag1V1 ARG 10 HD3 0.00 0.01 0.01 -0.04 3.22 3.19 3ag1V1 GLY 11 H 0.00 0.19 0.18 -0.55 8.43 8.25 3ag1V1 GLY 11 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 3ag1V1 GLY 11 HA3 0.01 0.17 0.30 -0.51 4.01 3.97 3ag1V1 LEU 12 H 0.01 0.15 -0.24 -0.55 8.37 7.74 3ag1V1 LEU 12 HA 0.01 0.16 0.42 -0.75 4.35 4.19 3ag1V1 LEU 12 HB2 0.01 -0.02 0.03 -0.04 1.64 1.61 3ag1V1 LEU 12 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 3ag1V1 LEU 12 HG 0.00 -0.09 -0.42 -0.04 1.64 1.10 3ag1V1 LEU 12 HD13 0.00 0.05 -0.06 -0.04 0.93 0.88 3ag1V1 LEU 12 HD23 0.00 0.05 -0.12 -0.04 0.89 0.78 3ag1V1 LEU 13 H 0.01 0.08 -0.10 -0.55 8.37 7.81 3ag1V1 LEU 13 HA 0.02 0.15 0.46 -0.75 4.35 4.23 3ag1V1 LEU 13 HB2 0.01 0.05 0.09 -0.04 1.64 1.74 3ag1V1 LEU 13 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 3ag1V1 LEU 13 HG 0.01 -0.01 -0.10 -0.04 1.64 1.49 3ag1V1 LEU 13 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 3ag1V1 LEU 13 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 3ag1V1 ALA 14 H 0.02 0.04 -0.21 -0.55 8.40 7.70 3ag1V1 ALA 14 HA 0.02 0.07 0.25 -0.75 4.34 3.93 3ag1V1 ALA 14 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3ag1V1 ARG 15 H 0.03 0.31 -0.37 -0.55 8.46 7.88 3ag1V1 ARG 15 HA 0.05 0.04 0.45 -0.75 4.34 4.13 3ag1V1 ARG 15 HB2 0.02 -0.01 0.08 -0.04 1.90 1.95 3ag1V1 ARG 15 HB3 0.02 0.13 0.18 -0.04 1.80 2.09 3ag1V1 ARG 15 HG2 0.03 0.04 -0.22 -0.04 1.67 1.47 3ag1V1 ARG 15 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.60 3ag1V1 ARG 15 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3ag1V1 ARG 15 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 3ag1V1 ARG 16 H 0.06 0.46 -0.13 -0.55 8.46 8.30 3ag1V1 ARG 16 HA 0.22 0.05 0.57 -0.75 4.34 4.43 3ag1V1 ARG 16 HB2 0.08 0.02 0.14 -0.04 1.90 2.11 3ag1V1 ARG 16 HB3 0.06 0.08 0.22 -0.04 1.80 2.11 3ag1V1 ARG 16 HG2 0.03 -0.02 -0.20 -0.04 1.67 1.43 3ag1V1 ARG 16 HG3 0.16 -0.02 0.06 -0.04 1.67 1.83 3ag1V1 ARG 16 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3ag1V1 ARG 16 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 3ag1V1 LEU 17 H 0.08 0.53 -0.12 -0.55 8.37 8.30 3ag1V1 LEU 17 HA 0.08 0.01 0.39 -0.75 4.35 4.08 3ag1V1 LEU 17 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 3ag1V1 LEU 17 HB3 0.04 0.09 0.11 -0.04 1.64 1.84 3ag1V1 LEU 17 HG 0.03 -0.02 -0.19 -0.04 1.64 1.42 3ag1V1 LEU 17 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3ag1V1 LEU 17 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 3ag1V1 ARG 18 H 0.08 0.58 -0.02 -0.55 8.46 8.54 3ag1V1 ARG 18 HA 0.04 0.00 0.45 -0.75 4.34 4.07 3ag1V1 ARG 18 HB2 0.07 0.09 0.17 -0.04 1.90 2.19 3ag1V1 ARG 18 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.78 3ag1V1 ARG 18 HG2 0.01 0.00 0.06 -0.04 1.67 1.70 3ag1V1 ARG 18 HG3 0.03 0.05 0.08 -0.04 1.67 1.79 3ag1V1 ARG 18 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 3ag1V1 ARG 18 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 3ag1V1 PHE 19 H 0.23 0.45 -0.28 -0.55 8.34 8.19 3ag1V1 PHE 19 HA -0.03 0.03 0.49 -0.75 4.62 4.35 3ag1V1 PHE 19 HB2 -0.02 0.01 0.13 -0.04 3.15 3.23 3ag1V1 PHE 19 HB3 0.02 0.12 0.22 -0.04 3.06 3.38 3ag1V1 PHE 19 HD2 -0.27 0.01 0.03 -0.04 7.28 7.01 3ag1V1 PHE 19 HE2 -0.16 -0.00 -0.01 -0.04 7.38 7.17 3ag1V1 PHE 19 HZ -0.09 0.00 -0.01 -0.04 7.32 7.18 3ag1V1 HIS 20 H 0.23 0.55 -0.00 -0.55 8.41 8.64 3ag1V1 HIS 20 HA -0.36 0.02 0.46 -0.75 4.63 4.00 3ag1V1 HIS 20 HB2 0.00 0.11 0.14 -0.04 3.26 3.48 3ag1V1 HIS 20 HB3 -0.05 -0.06 0.00 -0.04 3.20 3.05 3ag1V1 HIS 20 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.88 3ag1V1 HIS 20 HE1 0.28 -0.01 0.03 -0.04 7.75 8.00 3ag1V1 ILE 21 H 0.05 0.80 0.02 -0.55 8.25 8.57 3ag1V1 ILE 21 HA 0.03 -0.01 0.58 -0.75 4.18 4.02 3ag1V1 ILE 21 HB 0.01 0.22 0.14 -0.04 1.89 2.22 3ag1V1 ILE 21 HG12 0.02 0.01 0.03 -0.04 1.49 1.51 3ag1V1 ILE 21 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 3ag1V1 ILE 21 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 3ag1V1 ILE 21 HD13 0.02 -0.01 0.03 -0.04 0.88 0.88 3ag1V1 VAL 22 H -0.06 0.42 -0.28 -0.55 8.24 7.77 3ag1V1 VAL 22 HA -0.04 0.00 0.46 -0.75 4.13 3.80 3ag1V1 VAL 22 HB -0.10 0.17 0.21 -0.04 2.12 2.36 3ag1V1 VAL 22 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 3ag1V1 VAL 22 HG23 -0.06 0.05 0.10 -0.04 0.95 1.00 3ag1V1 GLY 23 H -0.24 0.40 -0.02 -0.55 8.43 8.03 3ag1V1 GLY 23 HA2 -0.11 -0.02 0.43 -0.51 4.01 3.80 3ag1V1 GLY 23 HA3 -0.22 0.07 0.32 -0.51 4.01 3.68 3ag1V1 ALA 24 H -0.01 0.69 0.02 -0.55 8.40 8.56 3ag1V1 ALA 24 HA 0.01 -0.03 0.50 -0.75 4.34 4.06 3ag1V1 ALA 24 HB3 0.03 0.02 0.10 -0.04 1.41 1.53 3ag1V1 PHE 25 H 0.19 0.47 -0.34 -0.55 8.34 8.11 3ag1V1 PHE 25 HA -0.01 -0.02 0.54 -0.75 4.62 4.37 3ag1V1 PHE 25 HB2 -0.01 -0.04 0.11 -0.04 3.15 3.17 3ag1V1 PHE 25 HB3 -0.02 0.22 0.28 -0.04 3.06 3.50 3ag1V1 PHE 25 HD2 -0.01 0.03 0.08 -0.04 7.28 7.34 3ag1V1 PHE 25 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 3ag1V1 PHE 25 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 3ag1V1 MET 26 H 0.28 0.61 0.13 -0.55 8.47 8.93 3ag1V1 MET 26 HA -0.22 -0.06 0.28 -0.75 4.52 3.77 3ag1V1 MET 26 HB2 0.01 0.12 0.05 -0.04 2.15 2.29 3ag1V1 MET 26 HB3 -0.00 -0.06 -0.01 -0.04 2.03 1.92 3ag1V1 MET 26 HG2 0.16 0.28 -0.02 -0.04 2.63 3.01 3ag1V1 MET 26 HG3 0.05 -0.04 -0.04 -0.04 2.56 2.49 3ag1V1 MET 26 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.13 3ag1V1 VAL 27 H -0.01 0.53 -0.28 -0.55 8.24 7.93 3ag1V1 VAL 27 HA 0.00 0.00 0.52 -0.75 4.13 3.90 3ag1V1 VAL 27 HB -0.01 0.13 0.19 -0.04 2.12 2.38 3ag1V1 VAL 27 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 3ag1V1 VAL 27 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 3ag1V1 SER 28 H -0.03 0.37 0.08 -0.55 8.46 8.32 3ag1V1 SER 28 HA 0.01 -0.06 0.53 -0.75 4.49 4.21 3ag1V1 SER 28 HB2 -0.09 0.29 0.35 -0.04 3.95 4.46 3ag1V1 SER 28 HB3 -0.06 -0.09 0.13 -0.04 3.93 3.88 3ag1V1 LEU 29 H -0.27 0.38 -0.00 -0.55 8.37 7.93 3ag1V1 LEU 29 HA -0.06 -0.06 0.56 -0.75 4.35 4.04 3ag1V1 LEU 29 HB2 -0.58 0.06 -0.03 -0.04 1.64 1.05 3ag1V1 LEU 29 HB3 -0.23 0.02 -0.11 -0.04 1.64 1.28 3ag1V1 LEU 29 HG -0.15 -0.02 0.06 -0.04 1.64 1.48 3ag1V1 LEU 29 HD13 -0.27 -0.00 0.00 -0.04 0.93 0.62 3ag1V1 LEU 29 HD23 -0.61 -0.00 -0.03 -0.04 0.89 0.21 3ag1V1 GLY 30 H -0.06 0.82 -0.03 -0.55 8.43 8.62 3ag1V1 GLY 30 HA2 0.00 -0.00 0.76 -0.51 4.01 4.26 3ag1V1 GLY 30 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 3ag1V1 PHE 31 H 0.17 1.10 0.26 -0.55 8.34 9.32 3ag1V1 PHE 31 HA 0.05 0.00 0.48 -0.75 4.62 4.40 3ag1V1 PHE 31 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 3ag1V1 PHE 31 HB3 -0.01 0.10 0.18 -0.04 3.06 3.29 3ag1V1 PHE 31 HD2 0.02 0.10 -0.16 -0.04 7.28 7.20 3ag1V1 PHE 31 HE2 0.12 -0.00 -0.03 -0.04 7.38 7.43 3ag1V1 PHE 31 HZ 0.06 -0.01 0.01 -0.04 7.32 7.34 3ag1V1 ALA 32 H 0.24 0.92 0.14 -0.55 8.40 9.16 3ag1V1 ALA 32 HA 0.31 -0.05 0.34 -0.75 4.34 4.19 3ag1V1 ALA 32 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 3ag1V1 THR 33 H 0.02 0.36 -0.21 -0.55 8.28 7.90 3ag1V1 THR 33 HA 0.01 -0.02 0.33 -0.75 4.39 3.96 3ag1V1 THR 33 HB 0.02 0.23 0.09 -0.04 4.32 4.61 3ag1V1 THR 33 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.11 3ag1V1 PHE 34 H -0.11 0.70 -0.74 -0.55 8.34 7.63 3ag1V1 PHE 34 HA -0.00 0.05 0.45 -0.75 4.62 4.36 3ag1V1 PHE 34 HB2 -0.12 0.03 0.06 -0.04 3.15 3.07 3ag1V1 PHE 34 HB3 -0.52 0.21 0.22 -0.04 3.06 2.93 3ag1V1 PHE 34 HD2 -0.13 0.02 -0.07 -0.04 7.28 7.06 3ag1V1 PHE 34 HE2 0.04 -0.00 -0.01 -0.04 7.38 7.36 3ag1V1 PHE 34 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 3ag1V1 TYR 35 H -0.37 0.47 0.18 -0.55 8.29 8.02 3ag1V1 TYR 35 HA -0.26 0.04 0.66 -0.75 4.56 4.25 3ag1V1 TYR 35 HB2 -0.04 0.06 0.16 -0.04 3.06 3.20 3ag1V1 TYR 35 HB3 -0.01 0.06 0.16 -0.04 2.98 3.15 3ag1V1 TYR 35 HD2 0.08 0.03 -0.02 -0.04 7.15 7.20 3ag1V1 TYR 35 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 3ag1V1 LYS 36 H 0.00 0.57 -0.12 -0.55 8.42 8.32 3ag1V1 LYS 36 HA -0.06 -0.13 0.51 -0.75 4.32 3.89 3ag1V1 LYS 36 HB2 0.06 0.03 0.07 -0.04 1.87 1.98 3ag1V1 LYS 36 HB3 0.02 0.12 0.07 -0.04 1.79 1.96 3ag1V1 LYS 36 HG2 0.02 -0.01 0.12 -0.04 1.46 1.54 3ag1V1 LYS 36 HG3 0.03 -0.04 0.04 -0.04 1.46 1.46 3ag1V1 LYS 36 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 3ag1V1 LYS 36 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 3ag1V1 LYS 36 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3ag1V1 LYS 36 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.97 3ag1V1 PHE 37 H -0.26 0.21 -0.51 -0.55 8.34 7.23 3ag1V1 PHE 37 HA -0.13 0.01 0.33 -0.75 4.62 4.08 3ag1V1 PHE 37 HB2 -0.10 0.07 0.23 -0.04 3.15 3.31 3ag1V1 PHE 37 HB3 -0.17 0.17 0.06 -0.04 3.06 3.08 3ag1V1 PHE 37 HD2 -0.12 -0.01 -0.00 -0.04 7.28 7.11 3ag1V1 PHE 37 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 3ag1V1 PHE 37 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 3ag1V1 ALA 38 H -0.59 0.72 0.22 -0.55 8.40 8.20 3ag1V1 ALA 38 HA -1.13 0.08 0.49 -0.75 4.34 3.03 3ag1V1 ALA 38 HB3 -1.00 0.02 0.19 -0.04 1.41 0.57 3ag1V1 VAL 39 H -0.51 -0.04 -0.25 -0.55 8.24 6.90 3ag1V1 VAL 39 HA -0.35 0.20 0.95 -0.75 4.13 4.18 3ag1V1 VAL 39 HB -1.31 0.08 0.21 -0.04 2.12 1.05 3ag1V1 VAL 39 HG13 -0.34 -0.00 -0.11 -0.04 0.97 0.47 3ag1V1 VAL 39 HG23 -0.39 -0.00 -0.18 -0.04 0.95 0.33 3ag1V1 ALA 40 H -0.45 0.45 0.22 -0.55 8.40 8.07 3ag1V1 ALA 40 HA -0.10 0.10 0.50 -0.75 4.34 4.09 3ag1V1 ALA 40 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 3ag1V1 GLU 41 H -0.10 0.06 -0.23 -0.55 8.60 7.78 3ag1V1 GLU 41 HA -0.01 0.08 0.46 -0.75 4.29 4.06 3ag1V1 GLU 41 HB2 0.05 0.04 -0.03 -0.04 2.09 2.10 3ag1V1 GLU 41 HB3 0.05 0.03 0.00 -0.04 1.99 2.03 3ag1V1 GLU 41 HG2 0.01 -0.04 -0.09 -0.04 2.34 2.18 3ag1V1 GLU 41 HG3 0.04 0.10 0.01 -0.04 2.34 2.45 3ag1V1 LYS 42 H -0.17 0.10 -0.43 -0.55 8.42 7.37 3ag1V1 LYS 42 HA -0.07 0.03 0.31 -0.75 4.32 3.84 3ag1V1 LYS 42 HB2 -0.29 0.15 -0.13 -0.04 1.87 1.57 3ag1V1 LYS 42 HB3 -0.18 0.08 0.05 -0.04 1.79 1.70 3ag1V1 LYS 42 HG2 -0.11 -0.09 0.01 -0.04 1.46 1.23 3ag1V1 LYS 42 HG3 -0.22 0.02 0.03 -0.04 1.46 1.25 3ag1V1 LYS 42 HD2 -0.23 0.29 0.12 -0.04 1.69 1.83 3ag1V1 LYS 42 HD3 -0.13 -0.06 -0.01 -0.04 1.68 1.44 3ag1V1 LYS 42 HE2 -0.10 -0.05 0.01 -0.04 2.99 2.80 3ag1V1 LYS 42 HE3 -0.16 0.01 0.05 -0.04 2.99 2.85 3ag1V1 ARG 43 H -0.07 0.52 -0.21 -0.55 8.46 8.14 3ag1V1 ARG 43 HA 0.08 0.00 0.41 -0.75 4.34 4.08 3ag1V1 ARG 43 HB2 0.02 -0.01 0.08 -0.04 1.90 1.94 3ag1V1 ARG 43 HB3 -0.03 0.16 0.16 -0.04 1.80 2.05 3ag1V1 ARG 43 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.50 3ag1V1 ARG 43 HG3 0.22 -0.05 -0.01 -0.04 1.67 1.79 3ag1V1 ARG 43 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3ag1V1 ARG 43 HD3 0.11 -0.01 -0.01 -0.04 3.22 3.28 3ag1V1 LYS 44 H 0.01 0.48 -0.08 -0.55 8.42 8.28 3ag1V1 LYS 44 HA 0.05 0.02 0.52 -0.75 4.32 4.15 3ag1V1 LYS 44 HB2 0.01 0.12 0.20 -0.04 1.87 2.16 3ag1V1 LYS 44 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 3ag1V1 LYS 44 HG2 0.02 -0.02 0.07 -0.04 1.46 1.48 3ag1V1 LYS 44 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 3ag1V1 LYS 44 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3ag1V1 LYS 44 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3ag1V1 LYS 44 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3ag1V1 LYS 44 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ag1V1 LYS 45 H 0.03 0.54 -0.19 -0.55 8.42 8.25 3ag1V1 LYS 45 HA 0.05 -0.01 0.51 -0.75 4.32 4.12 3ag1V1 LYS 45 HB2 0.03 0.02 0.11 -0.04 1.87 1.98 3ag1V1 LYS 45 HB3 0.01 0.19 0.19 -0.04 1.79 2.15 3ag1V1 LYS 45 HG2 0.02 0.00 -0.12 -0.04 1.46 1.32 3ag1V1 LYS 45 HG3 0.03 -0.08 0.03 -0.04 1.46 1.41 3ag1V1 LYS 45 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.68 3ag1V1 LYS 45 HD3 0.03 0.01 -0.02 -0.04 1.68 1.67 3ag1V1 LYS 45 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3ag1V1 LYS 45 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 3ag1V1 ALA 46 H 0.04 0.74 0.12 -0.55 8.40 8.74 3ag1V1 ALA 46 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 3ag1V1 ALA 46 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 3ag1V1 TYR 47 H 0.22 0.41 -0.44 -0.55 8.29 7.92 3ag1V1 TYR 47 HA 0.04 0.04 0.55 -0.75 4.56 4.43 3ag1V1 TYR 47 HB2 0.04 0.20 0.16 -0.04 3.06 3.43 3ag1V1 TYR 47 HB3 0.13 -0.04 -0.00 -0.04 2.98 3.03 3ag1V1 TYR 47 HD2 0.10 0.14 0.04 -0.04 7.15 7.39 3ag1V1 TYR 47 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.74 3ag1V1 ALA 48 H 0.17 0.48 0.03 -0.55 8.40 8.54 3ag1V1 ALA 48 HA 0.18 0.01 0.41 -0.75 4.34 4.19 3ag1V1 ALA 48 HB3 0.09 0.00 0.15 -0.04 1.41 1.61 3ag1V1 ASP 49 H 0.07 0.82 -0.02 -0.55 8.40 8.73 3ag1V1 ASP 49 HA 0.04 -0.00 0.43 -0.75 4.63 4.34 3ag1V1 ASP 49 HB2 0.03 0.08 0.08 -0.04 2.71 2.86 3ag1V1 ASP 49 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.62 3ag1V1 PHE 50 H 0.10 0.45 -0.22 -0.55 8.34 8.11 3ag1V1 PHE 50 HA -0.15 -0.01 0.40 -0.75 4.62 4.12 3ag1V1 PHE 50 HB2 -0.33 0.17 0.23 -0.04 3.15 3.17 3ag1V1 PHE 50 HB3 -0.52 0.07 0.20 -0.04 3.06 2.76 3ag1V1 PHE 50 HD2 -1.03 0.02 -0.06 -0.04 7.28 6.18 3ag1V1 PHE 50 HE2 -0.62 -0.02 -0.03 -0.04 7.38 6.67 3ag1V1 PHE 50 HZ -0.17 -0.02 -0.02 -0.04 7.32 7.07 3ag1V1 TYR 51 H 0.18 0.54 -0.15 -0.55 8.29 8.31 3ag1V1 TYR 51 HA 0.07 -0.01 0.45 -0.75 4.56 4.32 3ag1V1 TYR 51 HB2 0.12 0.14 0.07 -0.04 3.06 3.36 3ag1V1 TYR 51 HB3 0.11 -0.03 0.08 -0.04 2.98 3.09 3ag1V1 TYR 51 HD2 0.13 0.07 0.02 -0.04 7.15 7.33 3ag1V1 TYR 51 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 3ag1V1 ARG 52 H 0.09 0.32 -0.38 -0.55 8.46 7.93 3ag1V1 ARG 52 HA 0.09 0.02 0.55 -0.75 4.34 4.25 3ag1V1 ARG 52 HB2 0.06 0.04 0.12 -0.04 1.90 2.07 3ag1V1 ARG 52 HB3 0.03 0.10 0.19 -0.04 1.80 2.08 3ag1V1 ARG 52 HG2 0.02 -0.02 -0.13 -0.04 1.67 1.49 3ag1V1 ARG 52 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.64 3ag1V1 ARG 52 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3ag1V1 ARG 52 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.16 3ag1V1 ASN 53 H -0.02 0.27 -0.06 -0.55 8.53 8.17 3ag1V1 ASN 53 HA 0.01 0.41 1.29 -0.75 4.76 5.71 3ag1V1 ASN 53 HB2 -0.04 -0.00 0.09 -0.04 2.88 2.88 3ag1V1 ASN 53 HB3 -0.03 -0.05 0.17 -0.04 2.79 2.84 3ag1V1 ASN 53 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 3ag1V1 ASN 53 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 3ag1V1 TYR 54 H 0.09 0.15 -0.41 -0.55 8.29 7.57 3ag1V1 TYR 54 HA -0.23 -0.03 0.33 -0.75 4.56 3.88 3ag1V1 TYR 54 HB2 -0.34 0.24 0.10 -0.04 3.06 3.02 3ag1V1 TYR 54 HB3 0.12 0.05 0.09 -0.04 2.98 3.20 3ag1V1 TYR 54 HD2 -0.11 0.05 -0.06 -0.04 7.15 6.99 3ag1V1 TYR 54 HE2 0.14 -0.01 -0.04 -0.04 6.85 6.90 3ag1V1 ASP 55 H -0.53 0.21 0.16 -0.55 8.40 7.70 3ag1V1 ASP 55 HA -0.23 0.14 0.75 -0.75 4.63 4.54 3ag1V1 ASP 55 HB2 -0.12 0.22 0.03 -0.04 2.71 2.80 3ag1V1 ASP 55 HB3 -0.17 -0.01 0.22 -0.04 2.70 2.70 3ag1V1 SER 56 H -0.27 0.26 0.09 -0.55 8.46 7.99 3ag1V1 SER 56 HA -0.44 0.12 0.42 -0.75 4.49 3.84 3ag1V1 SER 56 HB2 0.14 0.05 0.04 -0.04 3.95 4.14 3ag1V1 SER 56 HB3 0.14 0.09 0.06 -0.04 3.93 4.17 3ag1V1 MET 57 H -0.07 0.13 -0.00 -0.55 8.47 7.98 3ag1V1 MET 57 HA 0.06 0.12 0.55 -0.75 4.52 4.49 3ag1V1 MET 57 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 3ag1V1 MET 57 HB3 0.03 0.07 -0.05 -0.04 2.03 2.04 3ag1V1 MET 57 HG2 -0.04 -0.02 0.06 -0.04 2.63 2.59 3ag1V1 MET 57 HG3 -0.02 0.06 0.03 -0.04 2.56 2.59 3ag1V1 MET 57 HE3 0.11 -0.00 0.04 -0.04 2.10 2.20 3ag1V1 LYS 58 H -0.05 0.09 -0.23 -0.55 8.42 7.69 3ag1V1 LYS 58 HA 0.02 0.07 0.49 -0.75 4.32 4.15 3ag1V1 LYS 58 HB2 -0.06 -0.05 0.10 -0.04 1.87 1.82 3ag1V1 LYS 58 HB3 -0.10 0.21 0.11 -0.04 1.79 1.97 3ag1V1 LYS 58 HG2 -0.02 -0.01 -0.07 -0.04 1.46 1.31 3ag1V1 LYS 58 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.44 3ag1V1 LYS 58 HD2 -0.06 0.01 0.03 -0.04 1.69 1.64 3ag1V1 LYS 58 HD3 -0.07 0.03 0.01 -0.04 1.68 1.60 3ag1V1 LYS 58 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3ag1V1 LYS 58 HE3 -0.03 0.00 0.00 -0.04 2.99 2.93 3ag1V1 ASP 59 H -0.06 0.39 -0.12 -0.55 8.40 8.06 3ag1V1 ASP 59 HA 0.06 0.05 0.41 -0.75 4.63 4.41 3ag1V1 ASP 59 HB2 -0.00 0.07 0.15 -0.04 2.71 2.89 3ag1V1 ASP 59 HB3 0.16 0.12 0.16 -0.04 2.70 3.10 3ag1V1 PHE 60 H 0.24 0.42 -0.24 -0.55 8.34 8.21 3ag1V1 PHE 60 HA 0.21 0.02 0.39 -0.75 4.62 4.49 3ag1V1 PHE 60 HB2 0.05 0.00 0.12 -0.04 3.15 3.28 3ag1V1 PHE 60 HB3 0.02 0.12 0.25 -0.04 3.06 3.41 3ag1V1 PHE 60 HD2 -0.07 0.04 -0.02 -0.04 7.28 7.19 3ag1V1 PHE 60 HE2 -0.40 -0.00 -0.04 -0.04 7.38 6.89 3ag1V1 PHE 60 HZ -0.11 0.02 -0.04 -0.04 7.32 7.16 3ag1V1 GLU 61 H 0.16 0.58 -0.09 -0.55 8.60 8.70 3ag1V1 GLU 61 HA -0.19 -0.01 0.44 -0.75 4.29 3.78 3ag1V1 GLU 61 HB2 0.11 0.19 0.20 -0.04 2.09 2.55 3ag1V1 GLU 61 HB3 0.02 0.02 0.13 -0.04 1.99 2.11 3ag1V1 GLU 61 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 3ag1V1 GLU 61 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 3ag1V1 GLU 62 H -0.01 0.70 -0.02 -0.55 8.60 8.73 3ag1V1 GLU 62 HA -0.04 -0.00 0.49 -0.75 4.29 3.99 3ag1V1 GLU 62 HB2 0.01 0.13 0.15 -0.04 2.09 2.34 3ag1V1 GLU 62 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 3ag1V1 GLU 62 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3ag1V1 GLU 62 HG3 -0.01 0.09 0.10 -0.04 2.34 2.48 3ag1V1 MET 63 H -0.07 0.33 -0.47 -0.55 8.47 7.71 3ag1V1 MET 63 HA -0.14 0.05 0.37 -0.75 4.52 4.05 3ag1V1 MET 63 HB2 0.14 0.09 0.24 -0.04 2.15 2.58 3ag1V1 MET 63 HB3 -0.42 -0.10 -0.03 -0.04 2.03 1.43 3ag1V1 MET 63 HG2 -0.05 -0.05 0.00 -0.04 2.63 2.49 3ag1V1 MET 63 HG3 0.05 0.23 0.05 -0.04 2.56 2.85 3ag1V1 MET 63 HE3 0.14 -0.01 -0.04 -0.04 2.10 2.15 3ag1V1 ARG 64 H -0.21 0.73 0.19 -0.55 8.46 8.62 3ag1V1 ARG 64 HA 0.10 -0.02 0.60 -0.75 4.34 4.27 3ag1V1 ARG 64 HB2 -0.66 -0.02 0.12 -0.04 1.90 1.30 3ag1V1 ARG 64 HB3 -0.23 0.06 0.11 -0.04 1.80 1.69 3ag1V1 ARG 64 HG2 0.01 -0.01 -0.20 -0.04 1.67 1.42 3ag1V1 ARG 64 HG3 0.10 0.05 -0.12 -0.04 1.67 1.66 3ag1V1 ARG 64 HD2 0.06 0.22 -0.15 -0.04 3.22 3.31 3ag1V1 ARG 64 HD3 0.14 -0.10 -0.08 -0.04 3.22 3.14 3ag1V1 LYS 65 H -0.11 0.56 -0.16 -0.55 8.42 8.15 3ag1V1 LYS 65 HA -0.04 0.00 0.31 -0.75 4.32 3.84 3ag1V1 LYS 65 HB2 -0.05 0.15 0.11 -0.04 1.87 2.04 3ag1V1 LYS 65 HB3 -0.04 -0.00 -0.05 -0.04 1.79 1.65 3ag1V1 LYS 65 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 3ag1V1 LYS 65 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 3ag1V1 LYS 65 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 3ag1V1 LYS 65 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.56 3ag1V1 LYS 65 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3ag1V1 LYS 65 HE3 -0.04 0.29 -0.01 -0.04 2.99 3.18 3ag1V1 ALA 66 H -0.11 0.28 -0.52 -0.55 8.40 7.50 3ag1V1 ALA 66 HA -0.06 0.10 0.65 -0.75 4.34 4.28 3ag1V1 ALA 66 HB3 -0.09 -0.01 0.15 -0.04 1.41 1.42 3ag1V1 GLY 67 H -0.09 0.51 -0.31 -0.55 8.43 7.99 3ag1V1 GLY 67 HA2 -0.04 0.02 0.36 -0.51 4.01 3.84 3ag1V1 GLY 67 HA3 -0.05 0.08 0.59 -0.51 4.01 4.11 3ag1V1 ILE 68 H -0.27 0.26 -0.11 -0.55 8.25 7.57 3ag1V1 ILE 68 HA -0.16 0.09 0.29 -0.75 4.18 3.65 3ag1V1 ILE 68 HB -0.27 -0.04 0.05 -0.04 1.89 1.58 3ag1V1 ILE 68 HG12 -0.70 0.14 -0.01 -0.04 1.49 0.88 3ag1V1 ILE 68 HG13 -1.52 -0.03 -0.14 -0.04 1.21 -0.52 3ag1V1 ILE 68 HG23 -0.18 0.01 -0.00 -0.04 0.93 0.71 3ag1V1 ILE 68 HD13 -0.52 -0.02 -0.07 -0.04 0.88 0.23 3ag1V1 PHE 69 H -0.31 0.09 -0.19 -0.55 8.34 7.38 3ag1V1 PHE 69 HA 0.03 0.06 0.47 -0.75 4.62 4.42 3ag1V1 PHE 69 HB2 0.02 0.33 0.09 -0.04 3.15 3.55 3ag1V1 PHE 69 HB3 0.07 -0.28 0.08 -0.04 3.06 2.89 3ag1V1 PHE 69 HD2 -0.03 0.05 0.01 -0.04 7.28 7.26 3ag1V1 PHE 69 HE2 -0.18 0.01 -0.01 -0.04 7.38 7.16 3ag1V1 PHE 69 HZ 0.13 0.00 -0.02 -0.04 7.32 7.40 3ag1V1 GLN 70 H 0.24 0.03 0.19 -0.55 8.47 8.38 3ag1V1 GLN 70 HA 0.08 0.21 0.66 -0.75 4.36 4.56 3ag1V1 GLN 70 HB2 0.09 0.05 0.11 -0.04 2.15 2.36 3ag1V1 GLN 70 HB3 0.09 -0.05 0.10 -0.04 2.02 2.12 3ag1V1 GLN 70 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.37 3ag1V1 GLN 70 HG3 0.05 0.05 0.06 -0.04 2.39 2.50 3ag1V1 GLN 70 HE21 0.03 -0.01 0.01 -0.04 6.97 6.95 3ag1V1 GLN 70 HE22 0.03 0.04 0.01 -0.04 7.69 7.74 3ag1V1 SER 71 H 0.14 -0.01 0.06 -0.55 8.46 8.11 3ag1V1 SER 71 HA 0.05 0.23 0.59 -0.75 4.49 4.60 3ag1V1 SER 71 HB2 0.01 0.03 0.12 -0.04 3.95 4.08 3ag1V1 SER 71 HB3 0.03 -0.02 0.05 -0.04 3.93 3.95 3ag1V1 ALA 72 H 0.17 0.16 -0.51 -0.55 8.40 7.67 3ag1V1 ALA 72 HA 0.09 0.13 0.67 -0.75 4.34 4.48 3ag1V1 ALA 72 HB3 0.16 0.01 -0.04 -0.04 1.41 1.49 3ag1V1 LYS 73 H 0.07 0.12 -0.08 -0.55 8.42 7.98 3ag1V1 LYS 73 HA 0.06 0.31 0.61 -0.75 4.32 4.54 3ag1V1 LYS 73 HB2 0.03 -0.02 0.04 -0.04 1.87 1.88 3ag1V1 LYS 73 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 3ag1V1 LYS 73 HG2 0.05 -0.05 -0.12 -0.04 1.46 1.30 3ag1V1 LYS 73 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 3ag1V1 LYS 73 HD2 0.08 -0.13 -0.55 -0.04 1.69 1.05 3ag1V1 LYS 73 HD3 0.05 0.06 -0.11 -0.04 1.68 1.64 3ag1V1 LYS 73 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 3ag1V1 LYS 73 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.89