============================================================================= 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 1.000 159.138 321.026 197.315 -99.200 -91.000 PHE 26 1.000 153.124 316.072 196.315 -99.200 -91.000 TRP 32 1.040 160.333 305.641 185.737 -99.200 -91.000 TRP6 32 1.020 158.683 304.122 184.919 -99.200 -91.000 TYR 35 0.840 163.802 310.199 180.548 -99.200 -91.000 HIS 36 0.900 161.061 306.101 181.534 -99.200 -91.000 TYR 40 0.840 155.277 304.686 179.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag1Z1 ILE 1 HA 0.00 -0.09 0.22 -0.75 4.18 3.56 3ag1Z1 ILE 1 HB 0.00 -0.02 0.05 -0.04 1.89 1.87 3ag1Z1 ILE 1 HG12 0.00 -0.01 -0.17 -0.04 1.49 1.26 3ag1Z1 ILE 1 HG13 0.00 0.04 0.00 -0.04 1.21 1.21 3ag1Z1 ILE 1 HG23 0.00 -0.01 -0.01 -0.04 0.93 0.86 3ag1Z1 ILE 1 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 3ag1Z1 THR 2 H 0.00 0.09 0.11 -0.55 8.28 7.94 3ag1Z1 THR 2 HA 0.00 0.18 0.88 -0.75 4.39 4.70 3ag1Z1 THR 2 HB 0.00 0.03 0.03 -0.04 4.32 4.34 3ag1Z1 THR 2 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 3ag1Z1 ALA 3 H 0.00 0.22 0.14 -0.55 8.40 8.21 3ag1Z1 ALA 3 HA 0.00 0.12 0.83 -0.75 4.34 4.54 3ag1Z1 ALA 3 HB3 0.00 0.02 -0.05 -0.04 1.41 1.34 3ag1Z1 LYS 4 H 0.00 0.08 0.11 -0.55 8.42 8.05 3ag1Z1 LYS 4 HA 0.00 0.09 0.59 -0.75 4.32 4.25 3ag1Z1 LYS 4 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 3ag1Z1 LYS 4 HB3 0.00 0.09 0.06 -0.04 1.79 1.90 3ag1Z1 LYS 4 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 3ag1Z1 LYS 4 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 3ag1Z1 LYS 4 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 3ag1Z1 LYS 4 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3ag1Z1 LYS 4 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3ag1Z1 LYS 4 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 3ag1Z1 PRO 5 HA 0.00 0.01 0.42 -0.51 4.44 4.36 3ag1Z1 PRO 5 HB2 0.00 0.10 -0.04 -0.04 2.28 2.30 3ag1Z1 PRO 5 HB3 0.00 -0.01 0.09 -0.04 2.02 2.07 3ag1Z1 PRO 5 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 3ag1Z1 PRO 5 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 3ag1Z1 PRO 5 HD2 0.00 0.08 0.16 -0.04 3.68 3.88 3ag1Z1 PRO 5 HD3 0.00 0.12 0.21 -0.04 3.65 3.94 3ag1Z1 ALA 6 H 0.00 0.06 0.11 -0.55 8.40 8.02 3ag1Z1 ALA 6 HA 0.00 0.04 0.37 -0.75 4.34 3.99 3ag1Z1 ALA 6 HB3 0.00 -0.00 -0.01 -0.04 1.41 1.36 3ag1Z1 LYS 7 H 0.00 0.11 0.15 -0.55 8.42 8.13 3ag1Z1 LYS 7 HA 0.00 0.16 0.70 -0.75 4.32 4.43 3ag1Z1 LYS 7 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 3ag1Z1 LYS 7 HB3 0.00 0.01 -0.06 -0.04 1.79 1.70 3ag1Z1 LYS 7 HG2 0.00 0.02 0.09 -0.04 1.46 1.53 3ag1Z1 LYS 7 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 3ag1Z1 LYS 7 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3ag1Z1 LYS 7 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 3ag1Z1 LYS 7 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3ag1Z1 LYS 7 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3ag1Z1 THR 8 H 0.00 0.00 -0.34 -0.55 8.28 7.39 3ag1Z1 THR 8 HA 0.00 0.20 0.67 -0.75 4.39 4.50 3ag1Z1 THR 8 HB 0.00 0.03 0.07 -0.04 4.32 4.37 3ag1Z1 THR 8 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 3ag1Z1 PRO 9 HA -0.00 -0.03 0.23 -0.51 4.44 4.13 3ag1Z1 PRO 9 HB2 -0.00 -0.02 -0.05 -0.04 2.28 2.17 3ag1Z1 PRO 9 HB3 -0.00 0.02 0.04 -0.04 2.02 2.03 3ag1Z1 PRO 9 HG2 -0.00 0.04 -0.00 -0.04 2.03 2.02 3ag1Z1 PRO 9 HG3 -0.00 0.09 -0.00 -0.04 2.03 2.08 3ag1Z1 PRO 9 HD2 -0.00 0.10 -0.01 -0.04 3.68 3.73 3ag1Z1 PRO 9 HD3 -0.00 0.31 -0.47 -0.04 3.65 3.45 3ag1Z1 THR 10 H -0.00 0.16 0.11 -0.55 8.28 8.01 3ag1Z1 THR 10 HA -0.00 0.16 0.93 -0.75 4.39 4.73 3ag1Z1 THR 10 HB -0.00 -0.02 0.19 -0.04 4.32 4.45 3ag1Z1 THR 10 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 3ag1Z1 SER 11 H -0.00 0.16 0.10 -0.55 8.46 8.17 3ag1Z1 SER 11 HA -0.01 0.17 0.25 -0.75 4.49 4.15 3ag1Z1 SER 11 HB2 -0.01 0.09 0.16 -0.04 3.95 4.15 3ag1Z1 SER 11 HB3 -0.00 0.14 0.12 -0.04 3.93 4.14 3ag1Z1 PRO 12 HA -0.01 0.14 0.58 -0.51 4.44 4.63 3ag1Z1 PRO 12 HB2 -0.01 0.01 0.07 -0.04 2.28 2.31 3ag1Z1 PRO 12 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 3ag1Z1 PRO 12 HG2 -0.01 0.07 0.10 -0.04 2.03 2.16 3ag1Z1 PRO 12 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 3ag1Z1 PRO 12 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 3ag1Z1 PRO 12 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 3ag1Z1 LYS 13 H -0.01 0.09 -0.26 -0.55 8.42 7.68 3ag1Z1 LYS 13 HA -0.01 0.14 0.35 -0.75 4.32 4.04 3ag1Z1 LYS 13 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 3ag1Z1 LYS 13 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 3ag1Z1 LYS 13 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 3ag1Z1 LYS 13 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 3ag1Z1 LYS 13 HD2 -0.01 -0.02 -0.15 -0.04 1.69 1.47 3ag1Z1 LYS 13 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.58 3ag1Z1 LYS 13 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3ag1Z1 LYS 13 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3ag1Z1 GLU 14 H -0.01 0.01 -0.20 -0.55 8.60 7.86 3ag1Z1 GLU 14 HA -0.01 0.07 0.35 -0.75 4.29 3.95 3ag1Z1 GLU 14 HB2 -0.01 0.13 0.07 -0.04 2.09 2.24 3ag1Z1 GLU 14 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 3ag1Z1 GLU 14 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 3ag1Z1 GLU 14 HG3 -0.00 -0.13 0.12 -0.04 2.34 2.29 3ag1Z1 GLN 15 H -0.01 0.51 -0.35 -0.55 8.47 8.07 3ag1Z1 GLN 15 HA -0.02 0.02 0.35 -0.75 4.36 3.97 3ag1Z1 GLN 15 HB2 -0.02 0.10 0.11 -0.04 2.15 2.29 3ag1Z1 GLN 15 HB3 -0.03 -0.02 -0.02 -0.04 2.02 1.91 3ag1Z1 GLN 15 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.31 3ag1Z1 GLN 15 HG3 -0.01 0.11 -0.10 -0.04 2.39 2.35 3ag1Z1 GLN 15 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.85 3ag1Z1 GLN 15 HE22 -0.01 0.43 -0.02 -0.04 7.69 8.05 3ag1Z1 ALA 16 H -0.03 0.37 -0.33 -0.55 8.40 7.86 3ag1Z1 ALA 16 HA -0.06 0.02 0.46 -0.75 4.34 4.00 3ag1Z1 ALA 16 HB3 -0.03 0.06 0.14 -0.04 1.41 1.53 3ag1Z1 ILE 17 H -0.02 0.40 -0.19 -0.55 8.25 7.89 3ag1Z1 ILE 17 HA -0.02 0.04 0.50 -0.75 4.18 3.95 3ag1Z1 ILE 17 HB -0.01 0.18 0.18 -0.04 1.89 2.21 3ag1Z1 ILE 17 HG12 -0.01 -0.02 0.02 -0.04 1.49 1.44 3ag1Z1 ILE 17 HG13 -0.01 0.08 0.07 -0.04 1.21 1.30 3ag1Z1 ILE 17 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3ag1Z1 ILE 17 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.78 3ag1Z1 GLY 18 H -0.02 0.50 -0.06 -0.55 8.43 8.30 3ag1Z1 GLY 18 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 3ag1Z1 GLY 18 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 3ag1Z1 LEU 19 H -0.06 0.46 -0.30 -0.55 8.37 7.93 3ag1Z1 LEU 19 HA -0.08 0.03 0.26 -0.75 4.35 3.80 3ag1Z1 LEU 19 HB2 -0.13 0.06 0.10 -0.04 1.64 1.63 3ag1Z1 LEU 19 HB3 -0.18 0.06 0.16 -0.04 1.64 1.64 3ag1Z1 LEU 19 HG -0.67 -0.00 -0.11 -0.04 1.64 0.81 3ag1Z1 LEU 19 HD13 -0.38 -0.01 0.03 -0.04 0.93 0.53 3ag1Z1 LEU 19 HD23 -0.21 -0.00 -0.01 -0.04 0.89 0.62 3ag1Z1 SER 20 H -0.09 0.49 -0.08 -0.55 8.46 8.23 3ag1Z1 SER 20 HA -0.07 -0.01 0.42 -0.75 4.49 4.07 3ag1Z1 SER 20 HB2 -0.02 0.07 0.23 -0.04 3.95 4.20 3ag1Z1 SER 20 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.89 3ag1Z1 VAL 21 H 0.01 0.72 -0.19 -0.55 8.24 8.24 3ag1Z1 VAL 21 HA 0.06 -0.01 0.28 -0.75 4.13 3.70 3ag1Z1 VAL 21 HB 0.04 0.10 0.14 -0.04 2.12 2.35 3ag1Z1 VAL 21 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 3ag1Z1 VAL 21 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 3ag1Z1 THR 22 H 0.10 0.52 -0.17 -0.55 8.28 8.18 3ag1Z1 THR 22 HA 0.19 -0.01 0.34 -0.75 4.39 4.16 3ag1Z1 THR 22 HB 0.21 0.13 0.24 -0.04 4.32 4.87 3ag1Z1 THR 22 HG23 0.28 -0.03 -0.06 -0.04 1.22 1.36 3ag1Z1 PHE 23 H 0.36 0.68 -0.07 -0.55 8.34 8.76 3ag1Z1 PHE 23 HA 0.08 0.01 0.30 -0.75 4.62 4.25 3ag1Z1 PHE 23 HB2 0.03 0.15 0.15 -0.04 3.15 3.44 3ag1Z1 PHE 23 HB3 0.04 -0.07 -0.05 -0.04 3.06 2.94 3ag1Z1 PHE 23 HD2 -0.00 -0.04 -0.01 -0.04 7.28 7.19 3ag1Z1 PHE 23 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.27 3ag1Z1 PHE 23 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 3ag1Z1 LEU 24 H 0.21 0.52 -0.19 -0.55 8.37 8.36 3ag1Z1 LEU 24 HA 0.14 -0.02 0.64 -0.75 4.35 4.35 3ag1Z1 LEU 24 HB2 0.10 0.15 0.17 -0.04 1.64 2.02 3ag1Z1 LEU 24 HB3 0.07 -0.06 0.04 -0.04 1.64 1.65 3ag1Z1 LEU 24 HG 0.11 0.09 0.07 -0.04 1.64 1.87 3ag1Z1 LEU 24 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3ag1Z1 LEU 24 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 3ag1Z1 SER 25 H 0.16 0.57 -0.11 -0.55 8.46 8.52 3ag1Z1 SER 25 HA 0.02 0.00 0.38 -0.75 4.49 4.14 3ag1Z1 SER 25 HB2 -0.04 -0.06 0.13 -0.04 3.95 3.93 3ag1Z1 SER 25 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 3ag1Z1 PHE 26 H 0.31 0.23 -0.37 -0.55 8.34 7.96 3ag1Z1 PHE 26 HA 0.00 0.09 0.68 -0.75 4.62 4.64 3ag1Z1 PHE 26 HB2 -0.07 0.11 0.18 -0.04 3.15 3.33 3ag1Z1 PHE 26 HB3 -0.06 -0.05 -0.04 -0.04 3.06 2.87 3ag1Z1 PHE 26 HD2 -0.01 0.15 0.04 -0.04 7.28 7.42 3ag1Z1 PHE 26 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.31 3ag1Z1 PHE 26 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 3ag1Z1 LEU 27 H 0.16 0.48 0.07 -0.55 8.37 8.53 3ag1Z1 LEU 27 HA 0.10 0.04 0.41 -0.75 4.35 4.15 3ag1Z1 LEU 27 HB2 0.10 0.02 0.15 -0.04 1.64 1.88 3ag1Z1 LEU 27 HB3 0.08 -0.06 0.06 -0.04 1.64 1.67 3ag1Z1 LEU 27 HG 0.05 0.13 0.14 -0.04 1.64 1.93 3ag1Z1 LEU 27 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 3ag1Z1 LEU 27 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 3ag1Z1 LEU 28 H 0.09 0.67 0.04 -0.55 8.37 8.61 3ag1Z1 LEU 28 HA 0.10 -0.00 0.31 -0.75 4.35 4.01 3ag1Z1 LEU 28 HB2 0.04 0.17 0.16 -0.04 1.64 1.98 3ag1Z1 LEU 28 HB3 0.05 -0.05 0.02 -0.04 1.64 1.62 3ag1Z1 LEU 28 HG 0.06 0.06 0.11 -0.04 1.64 1.83 3ag1Z1 LEU 28 HD13 0.03 -0.01 0.00 -0.04 0.93 0.92 3ag1Z1 LEU 28 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.86 3ag1Z1 PRO 29 HA 0.13 0.04 0.39 -0.51 4.44 4.49 3ag1Z1 PRO 29 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 3ag1Z1 PRO 29 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 3ag1Z1 PRO 29 HG2 -0.03 0.16 0.10 -0.04 2.03 2.21 3ag1Z1 PRO 29 HG3 -0.03 -0.02 0.07 -0.04 2.03 2.01 3ag1Z1 PRO 29 HD2 0.03 0.26 -0.22 -0.04 3.68 3.70 3ag1Z1 PRO 29 HD3 0.03 0.10 0.10 -0.04 3.65 3.84 3ag1Z1 ALA 30 H 0.10 0.34 -0.17 -0.55 8.40 8.12 3ag1Z1 ALA 30 HA 0.14 0.03 0.51 -0.75 4.34 4.27 3ag1Z1 ALA 30 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 3ag1Z1 GLY 31 H 0.14 0.65 -0.15 -0.55 8.43 8.52 3ag1Z1 GLY 31 HA2 0.12 -0.04 0.48 -0.51 4.01 4.06 3ag1Z1 GLY 31 HA3 0.13 0.09 0.34 -0.51 4.01 4.06 3ag1Z1 TRP 32 H 0.36 0.63 -0.12 -0.55 7.97 8.28 3ag1Z1 TRP 32 HA 0.19 -0.02 0.39 -0.75 4.62 4.42 3ag1Z1 TRP 32 HB2 0.06 0.06 0.14 -0.04 3.23 3.45 3ag1Z1 TRP 32 HB3 0.08 0.11 0.19 -0.04 3.23 3.57 3ag1Z1 TRP 32 HD1 0.07 -0.02 0.02 -0.04 7.22 7.25 3ag1Z1 TRP 32 HE1 -0.06 -0.02 -0.01 -0.04 10.20 10.07 3ag1Z1 TRP 32 HE3 0.09 0.05 -0.13 -0.04 7.59 7.55 3ag1Z1 TRP 32 HZ2 -0.20 -0.02 -0.02 -0.04 7.44 7.16 3ag1Z1 TRP 32 HZ3 0.05 0.00 -0.05 -0.04 7.13 7.09 3ag1Z1 TRP 32 HH2 -0.02 0.00 -0.03 -0.04 7.19 7.10 3ag1Z1 VAL 33 H 0.38 0.46 -0.16 -0.55 8.24 8.37 3ag1Z1 VAL 33 HA 0.26 0.02 0.17 -0.75 4.13 3.82 3ag1Z1 VAL 33 HB 0.22 0.09 0.17 -0.04 2.12 2.55 3ag1Z1 VAL 33 HG13 0.20 -0.01 -0.12 -0.04 0.97 1.00 3ag1Z1 VAL 33 HG23 0.37 0.02 0.03 -0.04 0.95 1.34 3ag1Z1 LEU 34 H 0.15 0.53 -0.13 -0.55 8.37 8.36 3ag1Z1 LEU 34 HA 0.05 0.00 0.33 -0.75 4.35 3.98 3ag1Z1 LEU 34 HB2 0.09 0.24 0.21 -0.04 1.64 2.15 3ag1Z1 LEU 34 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 3ag1Z1 LEU 34 HG 0.03 -0.04 0.00 -0.04 1.64 1.59 3ag1Z1 LEU 34 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 3ag1Z1 LEU 34 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 3ag1Z1 TYR 35 H 0.12 0.69 0.05 -0.55 8.29 8.60 3ag1Z1 TYR 35 HA -0.17 -0.04 0.55 -0.75 4.56 4.15 3ag1Z1 TYR 35 HB2 -0.12 0.05 0.16 -0.04 3.06 3.11 3ag1Z1 TYR 35 HB3 -0.34 0.17 0.16 -0.04 2.98 2.92 3ag1Z1 TYR 35 HD2 -0.85 0.02 -0.08 -0.04 7.15 6.20 3ag1Z1 TYR 35 HE2 -0.25 -0.02 -0.02 -0.04 6.85 6.52 3ag1Z1 HIS 36 H -0.14 0.51 -0.34 -0.55 8.41 7.90 3ag1Z1 HIS 36 HA -0.43 0.02 0.49 -0.75 4.63 3.96 3ag1Z1 HIS 36 HB2 -0.76 0.17 0.06 -0.04 3.26 2.69 3ag1Z1 HIS 36 HB3 -0.96 -0.10 0.14 -0.04 3.20 2.24 3ag1Z1 HIS 36 HD2 -0.25 -0.04 0.00 -0.04 6.97 6.64 3ag1Z1 HIS 36 HE1 -0.60 -0.05 0.01 -0.04 7.75 7.06 3ag1Z1 LEU 37 H -0.23 0.51 -0.46 -0.55 8.37 7.65 3ag1Z1 LEU 37 HA -0.04 0.07 0.34 -0.75 4.35 3.97 3ag1Z1 LEU 37 HB2 -0.09 0.28 0.18 -0.04 1.64 1.97 3ag1Z1 LEU 37 HB3 -0.04 -0.08 -0.10 -0.04 1.64 1.38 3ag1Z1 LEU 37 HG 0.06 0.04 0.05 -0.04 1.64 1.75 3ag1Z1 LEU 37 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 3ag1Z1 LEU 37 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 3ag1Z1 ASP 38 H -0.25 0.23 -0.17 -0.55 8.40 7.66 3ag1Z1 ASP 38 HA -0.09 0.07 0.60 -0.75 4.63 4.45 3ag1Z1 ASP 38 HB2 -0.20 0.07 0.14 -0.04 2.71 2.68 3ag1Z1 ASP 38 HB3 -0.17 0.04 -0.01 -0.04 2.70 2.52 3ag1Z1 ASN 39 H -0.30 0.16 -0.19 -0.55 8.53 7.65 3ag1Z1 ASN 39 HA -0.10 0.04 0.31 -0.75 4.76 4.25 3ag1Z1 ASN 39 HB2 -0.44 0.18 -0.06 -0.04 2.88 2.53 3ag1Z1 ASN 39 HB3 -0.09 -0.04 0.04 -0.04 2.79 2.67 3ag1Z1 ASN 39 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 3ag1Z1 ASN 39 HD22 -0.02 0.02 0.02 -0.04 7.74 7.71 3ag1Z1 TYR 40 H -0.18 0.14 -0.72 -0.55 8.29 6.98 3ag1Z1 TYR 40 HA -0.01 0.11 0.63 -0.75 4.56 4.53 3ag1Z1 TYR 40 HB2 -0.02 0.11 0.08 -0.04 3.06 3.19 3ag1Z1 TYR 40 HB3 -0.00 -0.05 0.04 -0.04 2.98 2.93 3ag1Z1 TYR 40 HD2 -0.01 0.01 -0.11 -0.04 7.15 6.99 3ag1Z1 TYR 40 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.70 3ag1Z1 LYS 41 H 0.03 0.22 -0.21 -0.55 8.42 7.90 3ag1Z1 LYS 41 HA 0.05 0.06 0.39 -0.75 4.32 4.06 3ag1Z1 LYS 41 HB2 -0.01 0.10 0.28 -0.04 1.87 2.21 3ag1Z1 LYS 41 HB3 0.00 -0.08 0.13 -0.04 1.79 1.80 3ag1Z1 LYS 41 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 3ag1Z1 LYS 41 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 3ag1Z1 LYS 41 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 3ag1Z1 LYS 41 HD3 -0.01 0.07 0.02 -0.04 1.68 1.72 3ag1Z1 LYS 41 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 3ag1Z1 LYS 41 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 3ag1Z1 LYS 42 H -0.01 0.14 0.07 -0.55 8.42 8.08 3ag1Z1 LYS 42 HA 0.01 0.14 0.78 -0.75 4.32 4.49 3ag1Z1 LYS 42 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.90 3ag1Z1 LYS 42 HB3 -0.01 0.00 0.19 -0.04 1.79 1.93 3ag1Z1 LYS 42 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.42 3ag1Z1 LYS 42 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 3ag1Z1 LYS 42 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 3ag1Z1 LYS 42 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3ag1Z1 LYS 42 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 3ag1Z1 LYS 42 HE3 0.01 0.02 -0.24 -0.04 2.99 2.74 3ag1Z1 SER 43 H 0.03 0.79 -0.52 -0.55 8.46 8.22 3ag1Z1 SER 43 HA 0.02 0.03 0.20 -0.75 4.49 3.99 3ag1Z1 SER 43 HB2 0.06 0.32 -0.24 -0.04 3.95 4.04 3ag1Z1 SER 43 HB3 0.05 -0.09 0.04 -0.04 3.93 3.89