============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 1 1.000 93.366 354.631 219.260 -99.200 -91.000 PHE 12 1.000 76.953 346.834 225.644 -99.200 -91.000 HIS 21 0.900 66.930 344.295 220.308 -99.200 -91.000 TYR 32 0.840 63.755 347.838 217.229 -99.200 -91.000 TYR 45 0.840 58.136 351.705 196.274 -99.200 -91.000 TYR 48 0.840 52.091 351.560 194.225 -99.200 -91.000 TRP 52 1.040 52.242 350.442 187.954 -99.200 -91.000 TRP6 52 1.020 53.966 349.820 186.445 -99.200 -91.000 PHE 55 1.000 45.496 344.228 188.009 -99.200 -91.000 HIS 57 0.900 50.048 349.382 184.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag1J1 PHE 1 HA 0.00 -0.06 0.17 -0.75 4.62 3.98 3ag1J1 PHE 1 HB2 0.00 -0.02 -0.03 -0.04 3.15 3.07 3ag1J1 PHE 1 HB3 0.01 -0.02 0.06 -0.04 3.06 3.07 3ag1J1 PHE 1 HD2 0.00 -0.01 0.04 -0.04 7.28 7.27 3ag1J1 PHE 1 HE2 0.00 0.00 0.01 -0.04 7.38 7.36 3ag1J1 PHE 1 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 3ag1J1 GLU 2 H 0.17 0.12 0.13 -0.55 8.60 8.47 3ag1J1 GLU 2 HA 0.07 0.26 1.00 -0.75 4.29 4.87 3ag1J1 GLU 2 HB2 0.03 0.03 -0.06 -0.04 2.09 2.04 3ag1J1 GLU 2 HB3 0.05 -0.04 -0.08 -0.04 1.99 1.88 3ag1J1 GLU 2 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 3ag1J1 GLU 2 HG3 0.03 0.08 0.09 -0.04 2.34 2.50 3ag1J1 ASN 3 H 0.04 0.22 0.13 -0.55 8.53 8.37 3ag1J1 ASN 3 HA 0.04 0.12 0.59 -0.75 4.76 4.75 3ag1J1 ASN 3 HB2 0.03 0.10 0.11 -0.04 2.88 3.08 3ag1J1 ASN 3 HB3 0.03 0.03 0.24 -0.04 2.79 3.05 3ag1J1 ASN 3 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 3ag1J1 ASN 3 HD22 0.02 0.08 0.04 -0.04 7.74 7.83 3ag1J1 ARG 4 H 0.05 0.34 0.18 -0.55 8.46 8.47 3ag1J1 ARG 4 HA 0.03 0.22 0.94 -0.75 4.34 4.78 3ag1J1 ARG 4 HB2 0.05 0.05 0.10 -0.04 1.90 2.06 3ag1J1 ARG 4 HB3 0.04 -0.04 0.19 -0.04 1.80 1.94 3ag1J1 ARG 4 HG2 0.05 0.00 -0.33 -0.04 1.67 1.36 3ag1J1 ARG 4 HG3 0.05 0.05 -0.01 -0.04 1.67 1.72 3ag1J1 ARG 4 HD2 0.03 -0.04 0.01 -0.04 3.22 3.17 3ag1J1 ARG 4 HD3 0.03 0.02 -0.14 -0.04 3.22 3.09 3ag1J1 VAL 5 H 0.03 0.16 -0.27 -0.55 8.24 7.61 3ag1J1 VAL 5 HA 0.04 0.10 0.41 -0.75 4.13 3.93 3ag1J1 VAL 5 HB 0.02 0.03 0.07 -0.04 2.12 2.20 3ag1J1 VAL 5 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 3ag1J1 VAL 5 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 3ag1J1 ALA 6 H 0.03 0.15 -0.16 -0.55 8.40 7.88 3ag1J1 ALA 6 HA 0.03 0.08 0.28 -0.75 4.34 3.98 3ag1J1 ALA 6 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 3ag1J1 GLU 7 H 0.03 0.16 -0.33 -0.55 8.60 7.92 3ag1J1 GLU 7 HA 0.01 0.09 0.28 -0.75 4.29 3.92 3ag1J1 GLU 7 HB2 0.03 0.09 0.01 -0.04 2.09 2.18 3ag1J1 GLU 7 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 3ag1J1 GLU 7 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 3ag1J1 GLU 7 HG3 0.02 -0.09 0.06 -0.04 2.34 2.30 3ag1J1 LYS 8 H 0.06 0.33 -0.10 -0.55 8.42 8.16 3ag1J1 LYS 8 HA 0.10 0.04 0.61 -0.75 4.32 4.32 3ag1J1 LYS 8 HB2 0.11 0.11 0.16 -0.04 1.87 2.21 3ag1J1 LYS 8 HB3 0.27 -0.01 0.05 -0.04 1.79 2.05 3ag1J1 LYS 8 HG2 0.08 0.10 0.08 -0.04 1.46 1.67 3ag1J1 LYS 8 HG3 0.10 -0.02 0.02 -0.04 1.46 1.52 3ag1J1 LYS 8 HD2 0.26 0.00 0.07 -0.04 1.69 1.98 3ag1J1 LYS 8 HD3 0.08 -0.01 -0.02 -0.04 1.68 1.69 3ag1J1 LYS 8 HE2 0.09 0.00 0.01 -0.04 2.99 3.05 3ag1J1 LYS 8 HE3 0.09 -0.01 0.00 -0.04 2.99 3.04 3ag1J1 GLN 9 H 0.07 0.54 -0.05 -0.55 8.47 8.49 3ag1J1 GLN 9 HA 0.11 0.04 0.45 -0.75 4.36 4.21 3ag1J1 GLN 9 HB2 0.04 0.07 0.08 -0.04 2.15 2.30 3ag1J1 GLN 9 HB3 0.04 -0.01 -0.00 -0.04 2.02 2.01 3ag1J1 GLN 9 HG2 0.04 -0.02 -0.01 -0.04 2.40 2.38 3ag1J1 GLN 9 HG3 0.05 0.24 -0.02 -0.04 2.39 2.61 3ag1J1 GLN 9 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.89 3ag1J1 GLN 9 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 3ag1J1 LYS 10 H 0.03 0.43 -0.22 -0.55 8.42 8.10 3ag1J1 LYS 10 HA 0.01 0.06 0.45 -0.75 4.32 4.08 3ag1J1 LYS 10 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 3ag1J1 LYS 10 HB3 0.00 0.11 0.20 -0.04 1.79 2.06 3ag1J1 LYS 10 HG2 -0.03 0.03 -0.21 -0.04 1.46 1.21 3ag1J1 LYS 10 HG3 -0.02 -0.03 -0.08 -0.04 1.46 1.30 3ag1J1 LYS 10 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3ag1J1 LYS 10 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 3ag1J1 LYS 10 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.90 3ag1J1 LYS 10 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3ag1J1 LEU 11 H -0.04 0.48 0.01 -0.55 8.37 8.27 3ag1J1 LEU 11 HA -0.14 0.00 0.53 -0.75 4.35 4.00 3ag1J1 LEU 11 HB2 -0.16 -0.02 0.18 -0.04 1.64 1.59 3ag1J1 LEU 11 HB3 -0.24 0.04 0.24 -0.04 1.64 1.64 3ag1J1 LEU 11 HG -0.94 0.07 -0.26 -0.04 1.64 0.46 3ag1J1 LEU 11 HD13 -0.21 -0.01 0.09 -0.04 0.93 0.76 3ag1J1 LEU 11 HD23 -0.43 -0.02 0.05 -0.04 0.89 0.45 3ag1J1 PHE 12 H 0.04 0.66 -0.15 -0.55 8.34 8.34 3ag1J1 PHE 12 HA -0.01 0.07 0.33 -0.75 4.62 4.25 3ag1J1 PHE 12 HB2 -0.00 0.08 0.08 -0.04 3.15 3.26 3ag1J1 PHE 12 HB3 -0.00 -0.06 0.08 -0.04 3.06 3.03 3ag1J1 PHE 12 HD2 -0.01 0.07 0.00 -0.04 7.28 7.31 3ag1J1 PHE 12 HE2 -0.00 -0.08 -0.09 -0.04 7.38 7.16 3ag1J1 PHE 12 HZ 0.00 -0.07 -0.03 -0.04 7.32 7.18 3ag1J1 GLN 13 H 0.04 0.32 -0.47 -0.55 8.47 7.82 3ag1J1 GLN 13 HA 0.05 0.13 0.84 -0.75 4.36 4.62 3ag1J1 GLN 13 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 3ag1J1 GLN 13 HB3 0.02 -0.10 0.14 -0.04 2.02 2.04 3ag1J1 GLN 13 HG2 0.05 -0.05 -0.05 -0.04 2.40 2.31 3ag1J1 GLN 13 HG3 0.07 0.24 0.05 -0.04 2.39 2.71 3ag1J1 GLN 13 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.85 3ag1J1 GLN 13 HE22 0.05 -0.03 0.01 -0.04 7.69 7.67 3ag1J1 GLU 14 H -0.03 0.39 -0.30 -0.55 8.60 8.12 3ag1J1 GLU 14 HA -0.02 -0.04 0.53 -0.75 4.29 4.00 3ag1J1 GLU 14 HB2 -0.06 0.28 0.25 -0.04 2.09 2.51 3ag1J1 GLU 14 HB3 -0.05 -0.09 0.05 -0.04 1.99 1.85 3ag1J1 GLU 14 HG2 -0.03 -0.07 -0.02 -0.04 2.34 2.18 3ag1J1 GLU 14 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 3ag1J1 ASP 15 H -0.01 0.11 0.16 -0.55 8.40 8.11 3ag1J1 ASP 15 HA -0.00 0.13 0.55 -0.75 4.63 4.56 3ag1J1 ASP 15 HB2 -0.00 0.08 0.16 -0.04 2.71 2.90 3ag1J1 ASP 15 HB3 -0.01 -0.02 0.26 -0.04 2.70 2.89 3ag1J1 ASN 16 H -0.02 0.51 0.01 -0.55 8.53 8.49 3ag1J1 ASN 16 HA -0.02 0.18 0.75 -0.75 4.76 4.92 3ag1J1 ASN 16 HB2 -0.03 -0.02 0.15 -0.04 2.88 2.94 3ag1J1 ASN 16 HB3 -0.03 -0.00 -0.06 -0.04 2.79 2.66 3ag1J1 ASN 16 HD21 -0.07 0.11 0.03 -0.04 7.03 7.06 3ag1J1 ASN 16 HD22 -0.06 -0.04 -0.01 -0.04 7.74 7.59 3ag1J1 GLY 17 H -0.01 0.12 -0.17 -0.55 8.43 7.83 3ag1J1 GLY 17 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3ag1J1 GLY 17 HA3 -0.01 0.08 0.35 -0.51 4.01 3.91 3ag1J1 LEU 18 H -0.03 0.06 -0.53 -0.55 8.37 7.32 3ag1J1 LEU 18 HA -0.06 0.10 0.51 -0.75 4.35 4.15 3ag1J1 LEU 18 HB2 -0.04 -0.02 -0.03 -0.04 1.64 1.52 3ag1J1 LEU 18 HB3 -0.08 -0.00 -0.18 -0.04 1.64 1.33 3ag1J1 LEU 18 HG -0.04 0.10 -0.03 -0.04 1.64 1.63 3ag1J1 LEU 18 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.81 3ag1J1 LEU 18 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 3ag1J1 PRO 19 HA -0.00 0.16 0.60 -0.51 4.44 4.69 3ag1J1 PRO 19 HB2 0.11 -0.08 0.05 -0.04 2.28 2.31 3ag1J1 PRO 19 HB3 0.03 0.11 0.12 -0.04 2.02 2.23 3ag1J1 PRO 19 HG2 -0.62 -0.15 -0.01 -0.04 2.03 1.21 3ag1J1 PRO 19 HG3 -0.14 0.09 0.04 -0.04 2.03 1.98 3ag1J1 PRO 19 HD2 -0.15 0.06 0.19 -0.04 3.68 3.74 3ag1J1 PRO 19 HD3 -0.07 0.23 0.20 -0.04 3.65 3.97 3ag1J1 VAL 20 H 0.05 0.18 0.16 -0.55 8.24 8.07 3ag1J1 VAL 20 HA 0.07 0.15 0.23 -0.75 4.13 3.83 3ag1J1 VAL 20 HB 0.04 0.06 0.16 -0.04 2.12 2.33 3ag1J1 VAL 20 HG13 0.06 0.00 0.00 -0.04 0.97 0.99 3ag1J1 VAL 20 HG23 -0.01 0.02 0.02 -0.04 0.95 0.93 3ag1J1 HIS 21 H 0.17 0.08 -0.31 -0.55 8.41 7.79 3ag1J1 HIS 21 HA -0.00 0.13 0.37 -0.75 4.63 4.38 3ag1J1 HIS 21 HB2 -0.03 0.02 0.11 -0.04 3.26 3.32 3ag1J1 HIS 21 HB3 -0.03 -0.00 0.05 -0.04 3.20 3.18 3ag1J1 HIS 21 HD2 -0.06 -0.09 -0.04 -0.04 6.97 6.74 3ag1J1 HIS 21 HE1 -0.47 0.02 -0.05 -0.04 7.75 7.21 3ag1J1 LEU 22 H -0.26 0.56 -0.32 -0.55 8.37 7.81 3ag1J1 LEU 22 HA -0.10 0.08 0.79 -0.75 4.35 4.36 3ag1J1 LEU 22 HB2 -0.29 0.11 -0.01 -0.04 1.64 1.42 3ag1J1 LEU 22 HB3 -0.16 -0.02 0.11 -0.04 1.64 1.54 3ag1J1 LEU 22 HG -1.12 -0.07 -0.24 -0.04 1.64 0.17 3ag1J1 LEU 22 HD13 -0.26 0.01 -0.01 -0.04 0.93 0.63 3ag1J1 LEU 22 HD23 -0.20 0.03 -0.10 -0.04 0.89 0.58 3ag1J1 LYS 23 H 0.02 0.30 -0.13 -0.55 8.42 8.06 3ag1J1 LYS 23 HA -0.04 0.09 0.34 -0.75 4.32 3.96 3ag1J1 LYS 23 HB2 0.08 0.05 -0.11 -0.04 1.87 1.85 3ag1J1 LYS 23 HB3 0.33 0.02 -0.00 -0.04 1.79 2.10 3ag1J1 LYS 23 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 3ag1J1 LYS 23 HG3 -0.03 -0.07 0.06 -0.04 1.46 1.38 3ag1J1 LYS 23 HD2 0.04 0.12 -0.17 -0.04 1.69 1.63 3ag1J1 LYS 23 HD3 0.15 -0.02 0.00 -0.04 1.68 1.77 3ag1J1 LYS 23 HE2 0.04 0.24 -0.06 -0.04 2.99 3.16 3ag1J1 LYS 23 HE3 -0.02 -0.12 0.03 -0.04 2.99 2.85 3ag1J1 GLY 24 H 0.12 0.05 -0.39 -0.55 8.43 7.66 3ag1J1 GLY 24 HA2 -0.23 0.18 0.55 -0.51 4.01 4.00 3ag1J1 GLY 24 HA3 0.19 -0.03 0.23 -0.51 4.01 3.90 3ag1J1 GLY 25 H 0.00 0.28 -0.14 -0.55 8.43 8.02 3ag1J1 GLY 25 HA2 -0.03 0.15 0.11 -0.51 4.01 3.73 3ag1J1 GLY 25 HA3 -0.02 0.16 0.81 -0.51 4.01 4.45 3ag1J1 ALA 26 H -0.00 0.22 0.21 -0.55 8.40 8.29 3ag1J1 ALA 26 HA 0.01 0.14 0.23 -0.75 4.34 3.96 3ag1J1 ALA 26 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 3ag1J1 THR 27 H 0.02 0.12 -0.08 -0.55 8.28 7.80 3ag1J1 THR 27 HA 0.03 0.10 0.53 -0.75 4.39 4.30 3ag1J1 THR 27 HB 0.04 0.03 -0.09 -0.04 4.32 4.26 3ag1J1 THR 27 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 3ag1J1 ASP 28 H 0.04 0.13 -0.36 -0.55 8.40 7.67 3ag1J1 ASP 28 HA 0.08 0.06 0.49 -0.75 4.63 4.50 3ag1J1 ASP 28 HB2 0.02 0.25 0.14 -0.04 2.71 3.08 3ag1J1 ASP 28 HB3 0.03 0.29 0.19 -0.04 2.70 3.17 3ag1J1 ASN 29 H 0.05 0.31 -0.17 -0.55 8.53 8.18 3ag1J1 ASN 29 HA 0.19 0.06 0.49 -0.75 4.76 4.74 3ag1J1 ASN 29 HB2 0.05 0.21 0.17 -0.04 2.88 3.27 3ag1J1 ASN 29 HB3 0.08 -0.01 -0.18 -0.04 2.79 2.64 3ag1J1 ASN 29 HD21 -0.02 0.02 0.04 -0.04 7.03 7.04 3ag1J1 ASN 29 HD22 0.01 0.20 0.13 -0.04 7.74 8.04 3ag1J1 ILE 30 H 0.06 0.36 -0.09 -0.55 8.25 8.03 3ag1J1 ILE 30 HA 0.04 0.06 0.67 -0.75 4.18 4.20 3ag1J1 ILE 30 HB 0.04 0.08 0.20 -0.04 1.89 2.17 3ag1J1 ILE 30 HG12 0.02 -0.01 0.06 -0.04 1.49 1.52 3ag1J1 ILE 30 HG13 0.03 0.14 0.12 -0.04 1.21 1.46 3ag1J1 ILE 30 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 3ag1J1 ILE 30 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3ag1J1 LEU 31 H 0.07 0.64 0.03 -0.55 8.37 8.56 3ag1J1 LEU 31 HA 0.04 0.00 0.52 -0.75 4.35 4.16 3ag1J1 LEU 31 HB2 0.07 0.19 0.21 -0.04 1.64 2.07 3ag1J1 LEU 31 HB3 0.10 0.09 0.12 -0.04 1.64 1.90 3ag1J1 LEU 31 HG 0.05 -0.01 0.03 -0.04 1.64 1.67 3ag1J1 LEU 31 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 3ag1J1 LEU 31 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.88 3ag1J1 TYR 32 H 0.22 0.53 -0.20 -0.55 8.29 8.29 3ag1J1 TYR 32 HA 0.04 -0.01 0.34 -0.75 4.56 4.18 3ag1J1 TYR 32 HB2 0.12 0.05 0.11 -0.04 3.06 3.29 3ag1J1 TYR 32 HB3 0.06 0.05 0.24 -0.04 2.98 3.29 3ag1J1 TYR 32 HD2 0.05 0.02 0.03 -0.04 7.15 7.21 3ag1J1 TYR 32 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.82 3ag1J1 ARG 33 H 0.03 0.53 -0.10 -0.55 8.46 8.36 3ag1J1 ARG 33 HA -0.38 0.02 0.60 -0.75 4.34 3.82 3ag1J1 ARG 33 HB2 -0.02 0.07 0.22 -0.04 1.90 2.13 3ag1J1 ARG 33 HB3 -0.06 -0.05 0.05 -0.04 1.80 1.70 3ag1J1 ARG 33 HG2 -0.07 -0.05 0.06 -0.04 1.67 1.57 3ag1J1 ARG 33 HG3 0.08 0.06 0.11 -0.04 1.67 1.88 3ag1J1 ARG 33 HD2 0.09 -0.03 0.01 -0.04 3.22 3.25 3ag1J1 ARG 33 HD3 0.05 0.01 -0.02 -0.04 3.22 3.23 3ag1J1 VAL 34 H -0.03 0.72 -0.03 -0.55 8.24 8.34 3ag1J1 VAL 34 HA -0.04 0.01 0.58 -0.75 4.13 3.92 3ag1J1 VAL 34 HB -0.00 0.14 0.20 -0.04 2.12 2.41 3ag1J1 VAL 34 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 3ag1J1 VAL 34 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 3ag1J1 THR 35 H -0.05 0.51 -0.17 -0.55 8.28 8.02 3ag1J1 THR 35 HA -0.02 -0.00 0.27 -0.75 4.39 3.89 3ag1J1 THR 35 HB -0.01 0.09 0.15 -0.04 4.32 4.51 3ag1J1 THR 35 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 3ag1J1 MET 36 H -0.20 0.53 -0.12 -0.55 8.47 8.14 3ag1J1 MET 36 HA -0.08 -0.00 0.37 -0.75 4.52 4.05 3ag1J1 MET 36 HB2 -0.46 0.16 0.20 -0.04 2.15 2.01 3ag1J1 MET 36 HB3 -0.33 0.05 0.18 -0.04 2.03 1.88 3ag1J1 MET 36 HG2 -0.21 -0.00 0.02 -0.04 2.63 2.40 3ag1J1 MET 36 HG3 -0.10 -0.04 -0.01 -0.04 2.56 2.36 3ag1J1 MET 36 HE3 0.11 0.01 0.01 -0.04 2.10 2.19 3ag1J1 THR 37 H -0.11 0.60 -0.13 -0.55 8.28 8.10 3ag1J1 THR 37 HA -0.05 -0.02 0.58 -0.75 4.39 4.15 3ag1J1 THR 37 HB -0.05 0.08 0.18 -0.04 4.32 4.49 3ag1J1 THR 37 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 3ag1J1 LEU 38 H -0.04 0.69 -0.01 -0.55 8.37 8.47 3ag1J1 LEU 38 HA -0.02 -0.01 0.56 -0.75 4.35 4.14 3ag1J1 LEU 38 HB2 -0.02 0.15 0.19 -0.04 1.64 1.92 3ag1J1 LEU 38 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.59 3ag1J1 LEU 38 HG -0.02 0.06 0.09 -0.04 1.64 1.73 3ag1J1 LEU 38 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 3ag1J1 LEU 38 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 3ag1J1 CYS 39 H -0.02 0.72 -0.04 -0.55 8.50 8.60 3ag1J1 CYS 39 HA 0.01 0.00 0.47 -0.75 4.58 4.31 3ag1J1 CYS 39 HB2 -0.01 0.07 0.14 -0.04 2.97 3.13 3ag1J1 CYS 39 HB3 0.00 -0.06 0.02 -0.04 2.97 2.89 3ag1J1 LEU 40 H -0.01 0.52 -0.10 -0.55 8.37 8.23 3ag1J1 LEU 40 HA 0.01 0.04 0.43 -0.75 4.35 4.08 3ag1J1 LEU 40 HB2 -0.01 0.07 0.21 -0.04 1.64 1.86 3ag1J1 LEU 40 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 3ag1J1 LEU 40 HG -0.01 0.08 0.10 -0.04 1.64 1.77 3ag1J1 LEU 40 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.85 3ag1J1 LEU 40 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 3ag1J1 GLY 41 H -0.00 0.67 0.05 -0.55 8.43 8.60 3ag1J1 GLY 41 HA2 0.02 0.00 0.46 -0.51 4.01 3.98 3ag1J1 GLY 41 HA3 0.00 0.10 0.36 -0.51 4.01 3.96 3ag1J1 GLY 42 H 0.03 0.71 -0.06 -0.55 8.43 8.55 3ag1J1 GLY 42 HA2 0.13 -0.02 0.48 -0.51 4.01 4.09 3ag1J1 GLY 42 HA3 0.06 0.14 0.32 -0.51 4.01 4.02 3ag1J1 THR 43 H 0.04 0.46 -0.29 -0.55 8.28 7.95 3ag1J1 THR 43 HA 0.04 -0.01 0.36 -0.75 4.39 4.03 3ag1J1 THR 43 HB 0.03 0.10 0.20 -0.04 4.32 4.61 3ag1J1 THR 43 HG23 0.03 -0.03 -0.01 -0.04 1.22 1.17 3ag1J1 LEU 44 H 0.07 0.52 -0.15 -0.55 8.37 8.26 3ag1J1 LEU 44 HA 0.07 -0.01 0.36 -0.75 4.35 4.03 3ag1J1 LEU 44 HB2 0.07 0.17 0.23 -0.04 1.64 2.07 3ag1J1 LEU 44 HB3 0.08 -0.07 0.04 -0.04 1.64 1.65 3ag1J1 LEU 44 HG 0.04 0.19 0.11 -0.04 1.64 1.93 3ag1J1 LEU 44 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 3ag1J1 LEU 44 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3ag1J1 TYR 45 H 0.20 0.71 -0.07 -0.55 8.29 8.59 3ag1J1 TYR 45 HA 0.08 -0.00 0.49 -0.75 4.56 4.37 3ag1J1 TYR 45 HB2 0.00 0.01 0.13 -0.04 3.06 3.17 3ag1J1 TYR 45 HB3 0.02 0.15 0.22 -0.04 2.98 3.33 3ag1J1 TYR 45 HD2 0.01 0.00 0.06 -0.04 7.15 7.17 3ag1J1 TYR 45 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 3ag1J1 SER 46 H 0.06 0.50 -0.21 -0.55 8.46 8.27 3ag1J1 SER 46 HA -0.20 -0.01 0.41 -0.75 4.49 3.93 3ag1J1 SER 46 HB2 -0.04 -0.06 0.10 -0.04 3.95 3.91 3ag1J1 SER 46 HB3 0.00 0.13 0.14 -0.04 3.93 4.16 3ag1J1 LEU 47 H 0.05 0.56 -0.09 -0.55 8.37 8.35 3ag1J1 LEU 47 HA 0.02 0.01 0.60 -0.75 4.35 4.23 3ag1J1 LEU 47 HB2 0.08 0.12 0.16 -0.04 1.64 1.96 3ag1J1 LEU 47 HB3 0.06 -0.05 0.00 -0.04 1.64 1.61 3ag1J1 LEU 47 HG 0.04 0.24 0.09 -0.04 1.64 1.97 3ag1J1 LEU 47 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.90 3ag1J1 LEU 47 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 3ag1J1 TYR 48 H 0.19 0.58 -0.07 -0.55 8.29 8.44 3ag1J1 TYR 48 HA 0.08 0.01 0.67 -0.75 4.56 4.56 3ag1J1 TYR 48 HB2 0.09 -0.01 0.15 -0.04 3.06 3.25 3ag1J1 TYR 48 HB3 0.06 0.20 0.27 -0.04 2.98 3.47 3ag1J1 TYR 48 HD2 0.05 0.03 -0.02 -0.04 7.15 7.16 3ag1J1 TYR 48 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 3ag1J1 CYS 49 H -0.07 0.65 -0.01 -0.55 8.50 8.52 3ag1J1 CYS 49 HA -0.13 -0.00 0.41 -0.75 4.58 4.10 3ag1J1 CYS 49 HB2 -0.17 0.12 0.22 -0.04 2.97 3.09 3ag1J1 CYS 49 HB3 -0.08 -0.04 0.03 -0.04 2.97 2.84 3ag1J1 LEU 50 H -0.03 0.56 -0.12 -0.55 8.37 8.22 3ag1J1 LEU 50 HA 0.01 0.00 0.44 -0.75 4.35 4.05 3ag1J1 LEU 50 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 3ag1J1 LEU 50 HB3 -0.00 0.13 0.18 -0.04 1.64 1.91 3ag1J1 LEU 50 HG -0.02 -0.04 0.02 -0.04 1.64 1.57 3ag1J1 LEU 50 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.80 3ag1J1 LEU 50 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 3ag1J1 GLY 51 H -0.02 0.55 -0.19 -0.55 8.43 8.22 3ag1J1 GLY 51 HA2 0.04 -0.02 0.39 -0.51 4.01 3.92 3ag1J1 GLY 51 HA3 0.04 0.03 0.34 -0.51 4.01 3.90 3ag1J1 TRP 52 H -0.03 0.57 -0.09 -0.55 7.97 7.87 3ag1J1 TRP 52 HA 0.04 -0.01 0.52 -0.75 4.62 4.42 3ag1J1 TRP 52 HB2 -0.52 -0.03 0.10 -0.04 3.23 2.74 3ag1J1 TRP 52 HB3 -0.23 0.11 0.17 -0.04 3.23 3.25 3ag1J1 TRP 52 HD1 -0.11 -0.03 0.02 -0.04 7.22 7.06 3ag1J1 TRP 52 HE1 -0.45 -0.04 -0.00 -0.04 10.20 9.67 3ag1J1 TRP 52 HE3 -0.05 0.10 -0.14 -0.04 7.59 7.46 3ag1J1 TRP 52 HZ2 -0.30 -0.02 -0.00 -0.04 7.44 7.08 3ag1J1 TRP 52 HZ3 0.00 -0.03 -0.03 -0.04 7.13 7.03 3ag1J1 TRP 52 HH2 -0.02 -0.03 -0.00 -0.04 7.19 7.10 3ag1J1 ALA 53 H 0.14 0.50 -0.13 -0.55 8.40 8.37 3ag1J1 ALA 53 HA -0.21 0.08 0.32 -0.75 4.34 3.78 3ag1J1 ALA 53 HB3 0.12 -0.04 0.11 -0.04 1.41 1.57 3ag1J1 SER 54 H -0.10 0.29 -0.56 -0.55 8.46 7.55 3ag1J1 SER 54 HA -0.25 0.01 0.40 -0.75 4.49 3.89 3ag1J1 SER 54 HB2 -0.32 0.16 0.11 -0.04 3.95 3.86 3ag1J1 SER 54 HB3 -0.60 -0.11 0.05 -0.04 3.93 3.23 3ag1J1 PHE 55 H -0.14 0.33 -0.17 -0.55 8.34 7.80 3ag1J1 PHE 55 HA -0.22 0.10 0.82 -0.75 4.62 4.56 3ag1J1 PHE 55 HB2 -0.37 0.05 0.07 -0.04 3.15 2.87 3ag1J1 PHE 55 HB3 -0.30 -0.01 0.11 -0.04 3.06 2.82 3ag1J1 PHE 55 HD2 -0.12 0.12 0.06 -0.04 7.28 7.30 3ag1J1 PHE 55 HE2 -0.05 -0.03 0.00 -0.04 7.38 7.26 3ag1J1 PHE 55 HZ -0.04 -0.06 -0.01 -0.04 7.32 7.17 3ag1J1 PRO 56 HA -0.25 0.11 0.48 -0.51 4.44 4.26 3ag1J1 PRO 56 HB2 -0.12 -0.09 0.02 -0.04 2.28 2.04 3ag1J1 PRO 56 HB3 -0.12 0.04 0.09 -0.04 2.02 1.99 3ag1J1 PRO 56 HG2 -0.10 -0.02 0.10 -0.04 2.03 1.97 3ag1J1 PRO 56 HG3 -0.07 0.03 0.09 -0.04 2.03 2.04 3ag1J1 PRO 56 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 3ag1J1 PRO 56 HD3 -0.07 0.17 0.21 -0.04 3.65 3.93 3ag1J1 HIS 57 H -0.16 0.13 0.10 -0.55 8.41 7.93 3ag1J1 HIS 57 HA -0.09 0.16 0.80 -0.75 4.63 4.74 3ag1J1 HIS 57 HB2 -0.17 -0.02 0.15 -0.04 3.26 3.19 3ag1J1 HIS 57 HB3 0.02 -0.03 0.12 -0.04 3.20 3.26 3ag1J1 HIS 57 HD2 -1.24 -0.02 -0.05 -0.04 6.97 5.62 3ag1J1 HIS 57 HE1 -0.31 -0.08 -0.01 -0.04 7.75 7.30 3ag1J1 LYS 58 H -0.04 0.18 -0.21 -0.55 8.42 7.79 3ag1J1 LYS 58 HA -0.04 0.03 -0.14 -0.75 4.32 3.41 3ag1J1 LYS 58 HB2 -0.01 0.02 0.06 -0.04 1.87 1.90 3ag1J1 LYS 58 HB3 -0.01 0.01 0.03 -0.04 1.79 1.79 3ag1J1 LYS 58 HG2 -0.05 0.04 -0.02 -0.04 1.46 1.38 3ag1J1 LYS 58 HG3 -0.03 0.01 0.00 -0.04 1.46 1.41 3ag1J1 LYS 58 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3ag1J1 LYS 58 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 3ag1J1 LYS 58 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 3ag1J1 LYS 58 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92