============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 8 0.900 84.992 315.102 209.353 -99.200 -91.000 TRP 15 1.040 89.480 306.794 210.881 -99.200 -91.000 TRP6 15 1.020 89.744 307.490 208.641 -99.200 -91.000 PHE 17 1.000 79.578 302.813 209.761 -99.200 -91.000 PHE 20 1.000 85.670 295.274 208.331 -99.200 -91.000 TRP 35 1.040 89.392 289.721 188.252 -99.200 -91.000 TRP6 35 1.020 91.184 290.048 186.635 -99.200 -91.000 HIS 37 0.900 83.686 296.093 181.466 -99.200 -91.000 HIS 40 0.900 93.484 286.607 177.049 -99.200 -91.000 PHE 46 1.000 106.175 292.998 163.532 -99.200 -91.000 TYR 49 0.840 104.031 301.590 163.023 -99.200 -91.000 HIS 50 0.900 112.481 301.069 160.782 -99.200 -91.000 HIS 51 0.900 107.158 304.478 166.429 -99.200 -91.000 PHE 59 1.000 115.929 293.678 176.340 -99.200 -91.000 TRP 61 1.040 116.347 288.967 180.109 -99.200 -91.000 TRP6 61 1.020 116.614 291.238 180.699 -99.200 -91.000 HIS 66 0.900 112.718 286.233 173.290 -99.200 -91.000 PHE 68 1.000 113.259 290.325 184.317 -99.200 -91.000 PHE 69 1.000 107.520 291.107 184.675 -99.200 -91.000 HIS 70 0.900 108.298 287.536 174.305 -99.200 -91.000 TYR 81 0.840 102.257 289.510 167.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag1T1 ALA 1 HA -0.02 -0.07 0.20 -0.75 4.34 3.70 3ag1T1 ALA 1 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 3ag1T1 SER 2 H -0.03 0.12 0.07 -0.55 8.46 8.08 3ag1T1 SER 2 HA -0.06 0.19 0.68 -0.75 4.49 4.55 3ag1T1 SER 2 HB2 -0.05 0.01 0.06 -0.04 3.95 3.94 3ag1T1 SER 2 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.84 3ag1T1 ALA 3 H -0.02 0.05 -0.20 -0.55 8.40 7.69 3ag1T1 ALA 3 HA -0.02 0.05 0.30 -0.75 4.34 3.93 3ag1T1 ALA 3 HB3 -0.02 0.06 0.04 -0.04 1.41 1.45 3ag1T1 ALA 4 H -0.03 0.08 0.08 -0.55 8.40 7.99 3ag1T1 ALA 4 HA -0.02 0.02 0.10 -0.75 4.34 3.68 3ag1T1 ALA 4 HB3 -0.02 0.06 0.31 -0.04 1.41 1.72 3ag1T1 LYS 5 H -0.03 0.21 0.12 -0.55 8.42 8.16 3ag1T1 LYS 5 HA -0.04 0.16 0.62 -0.75 4.32 4.31 3ag1T1 LYS 5 HB2 -0.08 0.00 0.01 -0.04 1.87 1.76 3ag1T1 LYS 5 HB3 -0.11 -0.04 0.11 -0.04 1.79 1.71 3ag1T1 LYS 5 HG2 -0.08 0.12 -0.19 -0.04 1.46 1.28 3ag1T1 LYS 5 HG3 -0.06 -0.11 -0.42 -0.04 1.46 0.83 3ag1T1 LYS 5 HD2 -0.09 0.00 -0.11 -0.04 1.69 1.45 3ag1T1 LYS 5 HD3 -0.16 -0.04 -0.07 -0.04 1.68 1.37 3ag1T1 LYS 5 HE2 -0.08 0.04 -0.08 -0.04 2.99 2.84 3ag1T1 LYS 5 HE3 -0.09 0.01 -0.07 -0.04 2.99 2.80 3ag1T1 GLY 6 H -0.06 0.03 0.09 -0.55 8.43 7.95 3ag1T1 GLY 6 HA2 -0.00 0.27 0.82 -0.51 4.01 4.59 3ag1T1 GLY 6 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 3ag1T1 ASP 7 H -0.04 0.07 0.13 -0.55 8.40 8.02 3ag1T1 ASP 7 HA 0.01 0.04 0.17 -0.75 4.63 4.09 3ag1T1 ASP 7 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 3ag1T1 ASP 7 HB3 -0.11 0.00 0.10 -0.04 2.70 2.66 3ag1T1 HIS 8 H -0.01 0.13 0.12 -0.55 8.41 8.11 3ag1T1 HIS 8 HA -0.02 -0.03 0.28 -0.75 4.63 4.11 3ag1T1 HIS 8 HB2 -0.02 0.11 0.09 -0.04 3.26 3.40 3ag1T1 HIS 8 HB3 -0.00 0.03 0.02 -0.04 3.20 3.20 3ag1T1 HIS 8 HD2 0.02 0.00 0.06 -0.04 6.97 7.00 3ag1T1 HIS 8 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 3ag1T1 GLY 9 H 0.05 0.71 0.63 -0.55 8.43 9.27 3ag1T1 GLY 9 HA2 0.05 0.09 0.52 -0.51 4.01 4.17 3ag1T1 GLY 9 HA3 0.03 0.01 0.37 -0.51 4.01 3.91 3ag1T1 GLY 10 H 0.01 0.13 -0.07 -0.55 8.43 7.97 3ag1T1 GLY 10 HA2 0.03 0.22 0.44 -0.51 4.01 4.19 3ag1T1 GLY 10 HA3 0.02 0.00 0.18 -0.51 4.01 3.70 3ag1T1 GLY 12 HA2 0.13 0.04 0.23 -0.51 4.01 3.90 3ag1T1 GLY 12 HA3 0.09 -0.02 0.11 -0.51 4.01 3.68 3ag1T1 ALA 13 H 0.10 0.17 0.12 -0.55 8.40 8.24 3ag1T1 ALA 13 HA 0.19 0.09 0.46 -0.75 4.34 4.32 3ag1T1 ALA 13 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 3ag1T1 ARG 14 H 0.08 0.13 -0.10 -0.55 8.46 8.01 3ag1T1 ARG 14 HA 0.07 0.05 0.24 -0.75 4.34 3.95 3ag1T1 ARG 14 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 3ag1T1 ARG 14 HB3 0.04 0.05 0.09 -0.04 1.80 1.93 3ag1T1 ARG 14 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.58 3ag1T1 ARG 14 HG3 0.00 -0.01 0.08 -0.04 1.67 1.71 3ag1T1 ARG 14 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 3ag1T1 ARG 14 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 3ag1T1 THR 15 H 0.06 0.27 -0.35 -0.55 8.28 7.71 3ag1T1 THR 15 HA 0.06 0.02 0.40 -0.75 4.39 4.11 3ag1T1 THR 15 HB -0.18 0.26 0.01 -0.04 4.32 4.38 3ag1T1 THR 15 HG23 -0.45 -0.03 -0.13 -0.04 1.22 0.56 3ag1T1 TRP 16 H 0.18 0.48 0.03 -0.55 7.97 8.12 3ag1T1 TRP 16 HA -0.03 0.05 0.58 -0.75 4.62 4.46 3ag1T1 TRP 16 HB2 -0.02 0.06 0.13 -0.04 3.23 3.36 3ag1T1 TRP 16 HB3 -0.04 -0.02 0.04 -0.04 3.23 3.16 3ag1T1 TRP 16 HD1 -0.02 0.31 -0.03 -0.04 7.22 7.44 3ag1T1 TRP 16 HE1 -0.05 0.03 -0.06 -0.04 10.20 10.07 3ag1T1 TRP 16 HE3 -0.05 -0.05 0.05 -0.04 7.59 7.50 3ag1T1 TRP 16 HZ2 -0.07 0.02 -0.04 -0.04 7.44 7.32 3ag1T1 TRP 16 HZ3 -0.04 0.00 -0.02 -0.04 7.13 7.03 3ag1T1 TRP 16 HH2 -0.04 0.02 -0.03 -0.04 7.19 7.10 3ag1T1 ARG 17 H 0.16 0.55 -0.21 -0.55 8.46 8.41 3ag1T1 ARG 17 HA -0.04 0.05 0.53 -0.75 4.34 4.13 3ag1T1 ARG 17 HB2 0.10 0.05 0.07 -0.04 1.90 2.07 3ag1T1 ARG 17 HB3 0.12 0.10 0.12 -0.04 1.80 2.11 3ag1T1 ARG 17 HG2 0.09 -0.06 0.01 -0.04 1.67 1.67 3ag1T1 ARG 17 HG3 0.11 -0.01 0.01 -0.04 1.67 1.75 3ag1T1 ARG 17 HD2 0.13 -0.01 -0.03 -0.04 3.22 3.27 3ag1T1 ARG 17 HD3 0.22 0.02 -0.13 -0.04 3.22 3.29 3ag1T1 PHE 18 H 0.21 0.59 0.03 -0.55 8.34 8.61 3ag1T1 PHE 18 HA 0.07 0.01 0.52 -0.75 4.62 4.47 3ag1T1 PHE 18 HB2 -0.01 0.13 0.22 -0.04 3.15 3.45 3ag1T1 PHE 18 HB3 -0.09 0.18 0.22 -0.04 3.06 3.33 3ag1T1 PHE 18 HD2 -0.01 -0.04 0.10 -0.04 7.28 7.29 3ag1T1 PHE 18 HE2 -0.01 -0.00 0.02 -0.04 7.38 7.35 3ag1T1 PHE 18 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 3ag1T1 LEU 19 H -0.04 0.44 -0.31 -0.55 8.37 7.91 3ag1T1 LEU 19 HA -0.21 0.03 0.38 -0.75 4.35 3.79 3ag1T1 LEU 19 HB2 -0.15 0.12 0.15 -0.04 1.64 1.72 3ag1T1 LEU 19 HB3 -0.14 -0.05 0.00 -0.04 1.64 1.41 3ag1T1 LEU 19 HG -0.44 0.18 0.05 -0.04 1.64 1.38 3ag1T1 LEU 19 HD13 -0.94 -0.02 -0.05 -0.04 0.93 -0.11 3ag1T1 LEU 19 HD23 -0.33 -0.02 -0.03 -0.04 0.89 0.46 3ag1T1 THR 20 H -0.02 0.53 -0.12 -0.55 8.28 8.12 3ag1T1 THR 20 HA -0.05 -0.02 0.63 -0.75 4.39 4.19 3ag1T1 THR 20 HB -0.49 0.10 0.24 -0.04 4.32 4.13 3ag1T1 THR 20 HG23 -0.35 -0.02 -0.02 -0.04 1.22 0.79 3ag1T1 PHE 21 H 0.04 0.52 -0.09 -0.55 8.34 8.26 3ag1T1 PHE 21 HA 0.05 0.07 0.59 -0.75 4.62 4.58 3ag1T1 PHE 21 HB2 0.10 0.08 0.09 -0.04 3.15 3.38 3ag1T1 PHE 21 HB3 0.06 -0.00 0.04 -0.04 3.06 3.11 3ag1T1 PHE 21 HD2 0.05 0.02 -0.03 -0.04 7.28 7.27 3ag1T1 PHE 21 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.34 3ag1T1 PHE 21 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 3ag1T1 GLY 22 H 0.15 0.45 0.01 -0.55 8.43 8.49 3ag1T1 GLY 22 HA2 0.12 0.16 0.80 -0.51 4.01 4.59 3ag1T1 GLY 22 HA3 0.09 0.03 0.38 -0.51 4.01 4.00 3ag1T1 LEU 23 H 0.00 0.21 -0.13 -0.55 8.37 7.91 3ag1T1 LEU 23 HA -0.02 0.23 0.99 -0.75 4.35 4.79 3ag1T1 LEU 23 HB2 -0.10 0.01 -0.13 -0.04 1.64 1.38 3ag1T1 LEU 23 HB3 -0.09 0.07 0.13 -0.04 1.64 1.72 3ag1T1 LEU 23 HG -0.03 -0.00 -0.31 -0.04 1.64 1.25 3ag1T1 LEU 23 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.83 3ag1T1 LEU 23 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 3ag1T1 ALA 24 H -0.01 0.50 0.25 -0.55 8.40 8.61 3ag1T1 ALA 24 HA 0.00 0.05 0.38 -0.75 4.34 4.02 3ag1T1 ALA 24 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 3ag1T1 LEU 25 H 0.04 0.68 0.19 -0.55 8.37 8.72 3ag1T1 LEU 25 HA 0.04 -0.00 0.41 -0.75 4.35 4.04 3ag1T1 LEU 25 HB2 0.15 0.11 0.16 -0.04 1.64 2.02 3ag1T1 LEU 25 HB3 0.11 -0.05 0.03 -0.04 1.64 1.68 3ag1T1 LEU 25 HG 0.02 0.18 0.13 -0.04 1.64 1.93 3ag1T1 LEU 25 HD13 0.24 -0.02 -0.01 -0.04 0.93 1.10 3ag1T1 LEU 25 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 3ag1T1 PRO 26 HA 0.03 0.00 0.48 -0.51 4.44 4.45 3ag1T1 PRO 26 HB2 0.02 0.13 -0.11 -0.04 2.28 2.27 3ag1T1 PRO 26 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 3ag1T1 PRO 26 HG2 0.05 0.16 -0.30 -0.04 2.03 1.90 3ag1T1 PRO 26 HG3 0.07 0.02 -0.01 -0.04 2.03 2.07 3ag1T1 PRO 26 HD2 0.05 -0.13 -0.80 -0.04 3.68 2.76 3ag1T1 PRO 26 HD3 0.11 0.14 -0.11 -0.04 3.65 3.75 3ag1T1 SER 27 H 0.01 0.48 -0.43 -0.55 8.46 7.97 3ag1T1 SER 27 HA -0.01 0.01 0.39 -0.75 4.49 4.13 3ag1T1 SER 27 HB2 -0.00 0.23 0.21 -0.04 3.95 4.35 3ag1T1 SER 27 HB3 -0.02 -0.09 -0.11 -0.04 3.93 3.67 3ag1T1 VAL 28 H 0.01 0.47 -0.02 -0.55 8.24 8.15 3ag1T1 VAL 28 HA -0.02 0.02 0.58 -0.75 4.13 3.96 3ag1T1 VAL 28 HB 0.02 0.13 0.19 -0.04 2.12 2.42 3ag1T1 VAL 28 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3ag1T1 VAL 28 HG23 0.00 0.03 0.04 -0.04 0.95 0.98 3ag1T1 ALA 29 H 0.02 0.58 -0.07 -0.55 8.40 8.38 3ag1T1 ALA 29 HA 0.02 -0.03 0.47 -0.75 4.34 4.05 3ag1T1 ALA 29 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3ag1T1 LEU 30 H -0.01 0.60 -0.16 -0.55 8.37 8.26 3ag1T1 LEU 30 HA -0.01 -0.00 0.33 -0.75 4.35 3.91 3ag1T1 LEU 30 HB2 -0.02 0.15 0.23 -0.04 1.64 1.97 3ag1T1 LEU 30 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.51 3ag1T1 LEU 30 HG -0.00 0.09 0.05 -0.04 1.64 1.74 3ag1T1 LEU 30 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 3ag1T1 LEU 30 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 3ag1T1 CYS 31 H -0.04 0.63 -0.02 -0.55 8.50 8.52 3ag1T1 CYS 31 HA -0.10 -0.01 0.50 -0.75 4.58 4.21 3ag1T1 CYS 31 HB2 -0.07 0.07 0.17 -0.04 2.97 3.10 3ag1T1 CYS 31 HB3 -0.11 -0.06 0.03 -0.04 2.97 2.79 3ag1T1 THR 32 H -0.06 0.58 -0.23 -0.55 8.28 8.02 3ag1T1 THR 32 HA -0.27 -0.00 0.43 -0.75 4.39 3.80 3ag1T1 THR 32 HB 0.02 0.05 0.18 -0.04 4.32 4.53 3ag1T1 THR 32 HG23 0.15 -0.02 -0.06 -0.04 1.22 1.25 3ag1T1 LEU 33 H -0.01 0.56 0.02 -0.55 8.37 8.40 3ag1T1 LEU 33 HA 0.05 -0.02 0.41 -0.75 4.35 4.04 3ag1T1 LEU 33 HB2 -0.00 0.29 0.26 -0.04 1.64 2.15 3ag1T1 LEU 33 HB3 -0.02 0.09 0.15 -0.04 1.64 1.82 3ag1T1 LEU 33 HG 0.02 -0.04 -0.00 -0.04 1.64 1.57 3ag1T1 LEU 33 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3ag1T1 LEU 33 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 3ag1T1 ASN 34 H -0.09 0.67 -0.05 -0.55 8.53 8.51 3ag1T1 ASN 34 HA -0.15 -0.00 0.28 -0.75 4.76 4.14 3ag1T1 ASN 34 HB2 -0.13 -0.01 0.08 -0.04 2.88 2.78 3ag1T1 ASN 34 HB3 -0.17 0.09 0.12 -0.04 2.79 2.79 3ag1T1 ASN 34 HD21 -0.72 -0.02 -0.01 -0.04 7.03 6.24 3ag1T1 ASN 34 HD22 -0.43 -0.00 0.05 -0.04 7.74 7.33 3ag1T1 SER 35 H -0.22 0.44 -0.44 -0.55 8.46 7.69 3ag1T1 SER 35 HA -0.21 0.05 0.47 -0.75 4.49 4.03 3ag1T1 SER 35 HB2 -0.59 0.21 0.23 -0.04 3.95 3.76 3ag1T1 SER 35 HB3 -1.01 -0.10 -0.07 -0.04 3.93 2.71 3ag1T1 TRP 36 H -0.01 0.67 0.02 -0.55 7.97 8.10 3ag1T1 TRP 36 HA 0.01 -0.01 0.60 -0.75 4.62 4.47 3ag1T1 TRP 36 HB2 0.00 0.06 0.13 -0.04 3.23 3.39 3ag1T1 TRP 36 HB3 0.00 -0.05 0.18 -0.04 3.23 3.32 3ag1T1 TRP 36 HD1 0.00 -0.02 -0.02 -0.04 7.22 7.14 3ag1T1 TRP 36 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.13 3ag1T1 TRP 36 HE3 0.00 0.01 -0.02 -0.04 7.59 7.55 3ag1T1 TRP 36 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 3ag1T1 TRP 36 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 3ag1T1 TRP 36 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 3ag1T1 LEU 37 H 0.16 -0.10 -0.95 -0.55 8.37 6.94 3ag1T1 LEU 37 HA 0.14 0.04 0.55 -0.75 4.35 4.32 3ag1T1 LEU 37 HB2 0.09 0.39 -0.17 -0.04 1.64 1.91 3ag1T1 LEU 37 HB3 0.24 0.02 -0.15 -0.04 1.64 1.71 3ag1T1 LEU 37 HG 0.10 -0.06 0.07 -0.04 1.64 1.71 3ag1T1 LEU 37 HD13 0.08 0.00 0.05 -0.04 0.93 1.02 3ag1T1 LEU 37 HD23 0.07 -0.03 -0.10 -0.04 0.89 0.79 3ag1T1 HIS 38 H 0.21 0.05 0.04 -0.55 8.41 8.16 3ag1T1 HIS 38 HA 0.03 0.16 0.74 -0.75 4.63 4.80 3ag1T1 HIS 38 HB2 -0.02 0.06 0.21 -0.04 3.26 3.47 3ag1T1 HIS 38 HB3 0.01 -0.06 0.25 -0.04 3.20 3.35 3ag1T1 HIS 38 HD2 -0.01 -0.06 0.05 -0.04 6.97 6.90 3ag1T1 HIS 38 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 3ag1T1 SER 39 H 0.22 -0.08 0.06 -0.55 8.46 8.12 3ag1T1 SER 39 HA 0.19 0.10 0.58 -0.75 4.49 4.60 3ag1T1 SER 39 HB2 0.23 -0.16 0.18 -0.04 3.95 4.16 3ag1T1 SER 39 HB3 0.64 0.08 0.15 -0.04 3.93 4.76 3ag1T1 GLY 40 H -0.00 0.01 0.03 -0.55 8.43 7.92 3ag1T1 GLY 40 HA2 -0.13 -0.10 0.37 -0.51 4.01 3.63 3ag1T1 GLY 40 HA3 -0.01 0.13 0.43 -0.51 4.01 4.05 3ag1T1 HIS 41 H -0.26 0.01 0.07 -0.55 8.41 7.69 3ag1T1 HIS 41 HA 0.04 0.00 0.25 -0.75 4.63 4.16 3ag1T1 HIS 41 HB2 0.01 -0.04 0.07 -0.04 3.26 3.27 3ag1T1 HIS 41 HB3 0.01 0.13 -0.02 -0.04 3.20 3.28 3ag1T1 HIS 41 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 3ag1T1 HIS 41 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 3ag1T1 ARG 42 H 0.12 0.08 0.15 -0.55 8.46 8.25 3ag1T1 ARG 42 HA 0.05 0.14 0.83 -0.75 4.34 4.61 3ag1T1 ARG 42 HB2 0.06 -0.03 0.09 -0.04 1.90 1.98 3ag1T1 ARG 42 HB3 0.04 -0.01 0.08 -0.04 1.80 1.87 3ag1T1 ARG 42 HG2 0.03 -0.04 0.06 -0.04 1.67 1.68 3ag1T1 ARG 42 HG3 0.05 0.17 -0.03 -0.04 1.67 1.82 3ag1T1 ARG 42 HD2 0.06 0.00 0.04 -0.04 3.22 3.28 3ag1T1 ARG 42 HD3 0.04 -0.05 0.03 -0.04 3.22 3.20 3ag1T1 GLU 43 H 0.03 0.09 0.09 -0.55 8.60 8.27 3ag1T1 GLU 43 HA 0.01 -0.00 0.30 -0.75 4.29 3.84 3ag1T1 GLU 43 HB2 0.02 -0.04 0.16 -0.04 2.09 2.19 3ag1T1 GLU 43 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 3ag1T1 GLU 43 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 3ag1T1 GLU 43 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 3ag1T1 ARG 44 H -0.03 0.05 0.17 -0.55 8.46 8.08 3ag1T1 ARG 44 HA 0.02 0.09 0.45 -0.75 4.34 4.15 3ag1T1 ARG 44 HB2 -0.06 0.08 0.17 -0.04 1.90 2.05 3ag1T1 ARG 44 HB3 -0.11 -0.05 0.18 -0.04 1.80 1.78 3ag1T1 ARG 44 HG2 -0.17 -0.14 0.06 -0.04 1.67 1.37 3ag1T1 ARG 44 HG3 -0.21 0.07 -0.26 -0.04 1.67 1.23 3ag1T1 ARG 44 HD2 -0.86 0.16 0.09 -0.04 3.22 2.57 3ag1T1 ARG 44 HD3 -0.36 -0.03 0.12 -0.04 3.22 2.91 3ag1T1 PRO 45 HA 0.08 0.03 0.30 -0.51 4.44 4.33 3ag1T1 PRO 45 HB2 0.10 0.06 0.02 -0.04 2.28 2.43 3ag1T1 PRO 45 HB3 0.07 -0.01 0.10 -0.04 2.02 2.15 3ag1T1 PRO 45 HG2 0.14 0.06 0.09 -0.04 2.03 2.27 3ag1T1 PRO 45 HG3 0.09 -0.00 0.11 -0.04 2.03 2.18 3ag1T1 PRO 45 HD2 0.19 0.13 0.20 -0.04 3.68 4.16 3ag1T1 PRO 45 HD3 0.08 0.10 0.25 -0.04 3.65 4.05 3ag1T1 ALA 46 H 0.09 0.03 0.14 -0.55 8.40 8.10 3ag1T1 ALA 46 HA 0.16 0.02 0.32 -0.75 4.34 4.08 3ag1T1 ALA 46 HB3 0.06 0.01 0.06 -0.04 1.41 1.49 3ag1T1 PHE 47 H 0.30 0.07 0.18 -0.55 8.34 8.34 3ag1T1 PHE 47 HA -0.05 0.18 0.86 -0.75 4.62 4.87 3ag1T1 PHE 47 HB2 -0.27 0.02 0.11 -0.04 3.15 2.97 3ag1T1 PHE 47 HB3 -0.01 -0.05 0.17 -0.04 3.06 3.14 3ag1T1 PHE 47 HD2 -0.20 -0.00 -0.09 -0.04 7.28 6.95 3ag1T1 PHE 47 HE2 -0.13 0.04 -0.17 -0.04 7.38 7.09 3ag1T1 PHE 47 HZ -0.12 0.34 -0.13 -0.04 7.32 7.37 3ag1T1 ILE 48 H -0.58 0.29 0.11 -0.55 8.25 7.53 3ag1T1 ILE 48 HA -0.50 0.20 0.69 -0.75 4.18 3.81 3ag1T1 ILE 48 HB -0.75 -0.06 0.09 -0.04 1.89 1.14 3ag1T1 ILE 48 HG12 -0.18 0.07 -0.44 -0.04 1.49 0.90 3ag1T1 ILE 48 HG13 -0.10 0.04 -0.13 -0.04 1.21 0.98 3ag1T1 ILE 48 HG23 -0.85 -0.02 -0.12 -0.04 0.93 -0.09 3ag1T1 ILE 48 HD13 -0.14 -0.01 -0.04 -0.04 0.88 0.65 3ag1T1 PRO 49 HA -0.60 0.20 0.46 -0.51 4.44 3.99 3ag1T1 PRO 49 HB2 -0.18 0.02 0.18 -0.04 2.28 2.26 3ag1T1 PRO 49 HB3 0.05 0.13 0.06 -0.04 2.02 2.21 3ag1T1 PRO 49 HG2 -0.16 -0.01 0.04 -0.04 2.03 1.85 3ag1T1 PRO 49 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 3ag1T1 PRO 49 HD2 -0.34 0.05 0.08 -0.04 3.68 3.43 3ag1T1 PRO 49 HD3 -0.32 0.16 0.05 -0.04 3.65 3.50 3ag1T1 TYR 50 H -0.41 0.49 -0.12 -0.55 8.29 7.70 3ag1T1 TYR 50 HA -0.06 -0.02 0.38 -0.75 4.56 4.11 3ag1T1 TYR 50 HB2 -0.29 0.08 0.12 -0.04 3.06 2.93 3ag1T1 TYR 50 HB3 -0.30 -0.16 0.02 -0.04 2.98 2.50 3ag1T1 TYR 50 HD2 -0.01 0.01 0.05 -0.04 7.15 7.16 3ag1T1 TYR 50 HE2 0.00 0.01 -0.01 -0.04 6.85 6.82 3ag1T1 HIS 51 H 0.34 0.08 0.19 -0.55 8.41 8.47 3ag1T1 HIS 51 HA 0.04 0.28 0.64 -0.75 4.63 4.84 3ag1T1 HIS 51 HB2 0.10 -0.07 0.11 -0.04 3.26 3.37 3ag1T1 HIS 51 HB3 0.06 0.01 0.13 -0.04 3.20 3.35 3ag1T1 HIS 51 HD2 0.05 -0.09 0.06 -0.04 6.97 6.96 3ag1T1 HIS 51 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 3ag1T1 HIS 52 H 0.22 -0.02 -0.22 -0.55 8.41 7.85 3ag1T1 HIS 52 HA 0.05 0.20 0.74 -0.75 4.63 4.87 3ag1T1 HIS 52 HB2 0.01 0.01 0.13 -0.04 3.26 3.37 3ag1T1 HIS 52 HB3 0.03 -0.02 0.02 -0.04 3.20 3.18 3ag1T1 HIS 52 HD2 -0.06 0.00 -0.08 -0.04 6.97 6.79 3ag1T1 HIS 52 HE1 -0.70 0.00 -0.00 -0.04 7.75 7.01 3ag1T1 LEU 53 H -0.19 0.27 -0.43 -0.55 8.37 7.47 3ag1T1 LEU 53 HA -0.08 0.11 0.76 -0.75 4.35 4.39 3ag1T1 LEU 53 HB2 -0.13 0.11 -0.02 -0.04 1.64 1.56 3ag1T1 LEU 53 HB3 -0.07 -0.04 0.09 -0.04 1.64 1.59 3ag1T1 LEU 53 HG -0.90 -0.19 -0.30 -0.04 1.64 0.22 3ag1T1 LEU 53 HD13 -0.13 0.01 0.00 -0.04 0.93 0.77 3ag1T1 LEU 53 HD23 -0.10 0.04 -0.05 -0.04 0.89 0.75 3ag1T1 ARG 54 H 0.02 0.09 0.09 -0.55 8.46 8.10 3ag1T1 ARG 54 HA 0.06 -0.01 0.30 -0.75 4.34 3.94 3ag1T1 ARG 54 HB2 0.03 0.08 -0.32 -0.04 1.90 1.65 3ag1T1 ARG 54 HB3 0.03 -0.03 0.18 -0.04 1.80 1.95 3ag1T1 ARG 54 HG2 0.07 0.01 -0.49 -0.04 1.67 1.22 3ag1T1 ARG 54 HG3 0.07 -0.01 -0.02 -0.04 1.67 1.66 3ag1T1 ARG 54 HD2 0.08 0.15 -0.04 -0.04 3.22 3.36 3ag1T1 ARG 54 HD3 0.05 -0.13 0.02 -0.04 3.22 3.13 3ag1T1 ILE 55 H 0.04 -0.03 -0.16 -0.55 8.25 7.55 3ag1T1 ILE 55 HA 0.01 0.16 0.23 -0.75 4.18 3.83 3ag1T1 ILE 55 HB 0.03 -0.06 0.01 -0.04 1.89 1.83 3ag1T1 ILE 55 HG12 0.03 -0.05 -0.26 -0.04 1.49 1.16 3ag1T1 ILE 55 HG13 0.04 -0.03 -0.07 -0.04 1.21 1.11 3ag1T1 ILE 55 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.69 3ag1T1 ILE 55 HD13 0.04 0.03 -0.13 -0.04 0.88 0.78 3ag1T1 ARG 56 H -0.03 0.20 0.01 -0.55 8.46 8.10 3ag1T1 ARG 56 HA -0.18 0.12 0.61 -0.75 4.34 4.13 3ag1T1 ARG 56 HB2 -0.07 -0.00 0.15 -0.04 1.90 1.94 3ag1T1 ARG 56 HB3 -0.14 -0.01 0.00 -0.04 1.80 1.62 3ag1T1 ARG 56 HG2 -0.04 0.13 -0.39 -0.04 1.67 1.34 3ag1T1 ARG 56 HG3 -0.06 -0.05 -0.01 -0.04 1.67 1.52 3ag1T1 ARG 56 HD2 -0.20 0.01 0.08 -0.04 3.22 3.08 3ag1T1 ARG 56 HD3 -0.21 0.11 0.11 -0.04 3.22 3.18 3ag1T1 THR 57 H -0.10 0.12 0.01 -0.55 8.28 7.76 3ag1T1 THR 57 HA -0.05 0.19 0.86 -0.75 4.39 4.63 3ag1T1 THR 57 HB -0.04 0.01 0.10 -0.04 4.32 4.35 3ag1T1 THR 57 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3ag1T1 LYS 58 H -0.19 0.27 0.01 -0.55 8.42 7.96 3ag1T1 LYS 58 HA -0.10 0.15 0.61 -0.75 4.32 4.22 3ag1T1 LYS 58 HB2 -0.08 0.03 -0.10 -0.04 1.87 1.68 3ag1T1 LYS 58 HB3 -0.12 -0.09 -0.02 -0.04 1.79 1.52 3ag1T1 LYS 58 HG2 -0.11 0.25 -0.06 -0.04 1.46 1.50 3ag1T1 LYS 58 HG3 -0.07 -0.00 0.09 -0.04 1.46 1.43 3ag1T1 LYS 58 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 3ag1T1 LYS 58 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.51 3ag1T1 LYS 58 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 3ag1T1 LYS 58 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.85 3ag1T1 PRO 59 HA -0.31 0.17 0.65 -0.51 4.44 4.45 3ag1T1 PRO 59 HB2 -0.12 0.07 -0.02 -0.04 2.28 2.17 3ag1T1 PRO 59 HB3 -0.12 0.06 0.14 -0.04 2.02 2.06 3ag1T1 PRO 59 HG2 -0.08 0.00 0.05 -0.04 2.03 1.96 3ag1T1 PRO 59 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 3ag1T1 PRO 59 HD2 -0.10 0.06 0.18 -0.04 3.68 3.78 3ag1T1 PRO 59 HD3 -0.10 0.13 0.10 -0.04 3.65 3.73 3ag1T1 PHE 60 H -0.33 0.43 0.25 -0.55 8.34 8.14 3ag1T1 PHE 60 HA -0.41 0.08 0.40 -0.75 4.62 3.94 3ag1T1 PHE 60 HB2 -1.04 -0.08 -0.05 -0.04 3.15 1.95 3ag1T1 PHE 60 HB3 -2.40 -0.09 0.01 -0.04 3.06 0.55 3ag1T1 PHE 60 HD2 -0.25 -0.06 -0.25 -0.04 7.28 6.67 3ag1T1 PHE 60 HE2 0.05 0.02 -0.16 -0.04 7.38 7.24 3ag1T1 PHE 60 HZ 0.07 0.02 -0.06 -0.04 7.32 7.31 3ag1T1 SER 61 H -0.30 0.10 0.09 -0.55 8.46 7.81 3ag1T1 SER 61 HA -0.02 0.22 0.38 -0.75 4.49 4.32 3ag1T1 SER 61 HB2 0.35 -0.03 0.15 -0.04 3.95 4.39 3ag1T1 SER 61 HB3 0.13 0.01 0.15 -0.04 3.93 4.19 3ag1T1 TRP 62 H -0.51 0.30 -0.43 -0.55 7.97 6.78 3ag1T1 TRP 62 HA 0.04 0.14 0.53 -0.75 4.62 4.58 3ag1T1 TRP 62 HB2 -0.04 -0.04 0.10 -0.04 3.23 3.22 3ag1T1 TRP 62 HB3 0.06 0.12 -0.09 -0.04 3.23 3.28 3ag1T1 TRP 62 HD1 -0.11 -0.04 -0.31 -0.04 7.22 6.72 3ag1T1 TRP 62 HE1 -0.17 0.23 -0.27 -0.04 10.20 9.94 3ag1T1 TRP 62 HE3 0.19 0.11 -0.28 -0.04 7.59 7.56 3ag1T1 TRP 62 HZ2 -0.37 -0.13 0.01 -0.04 7.44 6.91 3ag1T1 TRP 62 HZ3 0.20 0.05 -0.01 -0.04 7.13 7.33 3ag1T1 TRP 62 HH2 0.13 0.02 0.00 -0.04 7.19 7.30 3ag1T1 GLY 63 H 0.20 0.14 0.14 -0.55 8.43 8.36 3ag1T1 GLY 63 HA2 0.06 0.07 0.35 -0.51 4.01 3.98 3ag1T1 GLY 63 HA3 0.12 0.02 0.34 -0.51 4.01 3.98 3ag1T1 ASP 64 H 0.03 0.10 0.17 -0.55 8.40 8.15 3ag1T1 ASP 64 HA 0.01 0.22 0.67 -0.75 4.63 4.77 3ag1T1 ASP 64 HB2 0.03 0.07 0.19 -0.04 2.71 2.96 3ag1T1 ASP 64 HB3 0.02 0.01 0.11 -0.04 2.70 2.79 3ag1T1 GLY 65 H -0.09 0.55 -0.26 -0.55 8.43 8.08 3ag1T1 GLY 65 HA2 -0.17 0.19 0.35 -0.51 4.01 3.87 3ag1T1 GLY 65 HA3 -0.08 0.12 0.38 -0.51 4.01 3.92 3ag1T1 ASN 66 H 0.08 -0.06 -0.34 -0.55 8.53 7.66 3ag1T1 ASN 66 HA 0.05 0.26 0.96 -0.75 4.76 5.28 3ag1T1 ASN 66 HB2 -0.03 0.10 -0.14 -0.04 2.88 2.77 3ag1T1 ASN 66 HB3 -0.06 -0.05 -0.04 -0.04 2.79 2.60 3ag1T1 ASN 66 HD21 -0.12 -0.05 0.06 -0.04 7.03 6.88 3ag1T1 ASN 66 HD22 -0.14 -0.02 -0.00 -0.04 7.74 7.54 3ag1T1 HIS 67 H 0.13 0.02 0.02 -0.55 8.41 8.03 3ag1T1 HIS 67 HA -0.06 0.26 1.07 -0.75 4.63 5.14 3ag1T1 HIS 67 HB2 -0.01 -0.09 0.05 -0.04 3.26 3.17 3ag1T1 HIS 67 HB3 -0.12 0.13 -0.03 -0.04 3.20 3.13 3ag1T1 HIS 67 HD2 -1.61 0.03 -0.05 -0.04 6.97 5.30 3ag1T1 HIS 67 HE1 -0.08 0.02 -0.05 -0.04 7.75 7.59 3ag1T1 THR 68 H 0.09 0.16 0.09 -0.55 8.28 8.07 3ag1T1 THR 68 HA -0.48 0.11 0.38 -0.75 4.39 3.65 3ag1T1 THR 68 HB 0.13 -0.09 0.09 -0.04 4.32 4.41 3ag1T1 THR 68 HG23 0.14 0.05 -0.00 -0.04 1.22 1.36 3ag1T1 PHE 69 H 0.34 0.14 0.13 -0.55 8.34 8.39 3ag1T1 PHE 69 HA -0.23 0.12 0.13 -0.75 4.62 3.89 3ag1T1 PHE 69 HB2 -0.23 -0.00 0.13 -0.04 3.15 3.00 3ag1T1 PHE 69 HB3 -0.04 -0.00 0.06 -0.04 3.06 3.03 3ag1T1 PHE 69 HD2 -1.79 -0.00 -0.12 -0.04 7.28 5.33 3ag1T1 PHE 69 HE2 -0.67 0.01 -0.02 -0.04 7.38 6.65 3ag1T1 PHE 69 HZ -0.36 0.00 -0.01 -0.04 7.32 6.91 3ag1T1 PHE 70 H 0.40 0.02 -0.20 -0.55 8.34 8.01 3ag1T1 PHE 70 HA 0.04 0.27 0.88 -0.75 4.62 5.05 3ag1T1 PHE 70 HB2 0.10 -0.06 0.04 -0.04 3.15 3.19 3ag1T1 PHE 70 HB3 0.06 0.03 0.16 -0.04 3.06 3.27 3ag1T1 PHE 70 HD2 0.10 -0.03 -0.04 -0.04 7.28 7.27 3ag1T1 PHE 70 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 3ag1T1 PHE 70 HZ 0.06 -0.00 -0.02 -0.04 7.32 7.31 3ag1T1 HIS 71 H 0.24 0.38 -0.55 -0.55 8.41 7.94 3ag1T1 HIS 71 HA 0.13 -0.04 0.37 -0.75 4.63 4.34 3ag1T1 HIS 71 HB2 0.17 -0.07 0.05 -0.04 3.26 3.37 3ag1T1 HIS 71 HB3 0.12 0.04 0.01 -0.04 3.20 3.32 3ag1T1 HIS 71 HD2 0.11 -0.03 -0.18 -0.04 6.97 6.83 3ag1T1 HIS 71 HE1 0.09 0.19 -0.07 -0.04 7.75 7.92 3ag1T1 ASN 72 H -0.21 0.17 0.16 -0.55 8.53 8.10 3ag1T1 ASN 72 HA -0.10 0.23 0.85 -0.75 4.76 4.98 3ag1T1 ASN 72 HB2 0.01 0.16 0.01 -0.04 2.88 3.02 3ag1T1 ASN 72 HB3 -0.03 -0.04 0.18 -0.04 2.79 2.85 3ag1T1 ASN 72 HD21 -0.03 0.00 -0.00 -0.04 7.03 6.96 3ag1T1 ASN 72 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 3ag1T1 PRO 73 HA -0.05 0.15 0.30 -0.51 4.44 4.33 3ag1T1 PRO 73 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 3ag1T1 PRO 73 HB3 0.13 0.02 0.06 -0.04 2.02 2.19 3ag1T1 PRO 73 HG2 0.04 0.05 0.05 -0.04 2.03 2.12 3ag1T1 PRO 73 HG3 0.16 0.04 0.00 -0.04 2.03 2.19 3ag1T1 PRO 73 HD2 -0.04 0.07 0.17 -0.04 3.68 3.83 3ag1T1 PRO 73 HD3 -0.06 0.28 0.14 -0.04 3.65 3.98 3ag1T1 ARG 74 H -0.06 0.06 -0.17 -0.55 8.46 7.74 3ag1T1 ARG 74 HA -0.11 0.11 0.41 -0.75 4.34 4.00 3ag1T1 ARG 74 HB2 -0.09 -0.07 0.08 -0.04 1.90 1.77 3ag1T1 ARG 74 HB3 -0.12 0.04 -0.12 -0.04 1.80 1.56 3ag1T1 ARG 74 HG2 -0.12 0.03 0.05 -0.04 1.67 1.60 3ag1T1 ARG 74 HG3 -0.14 -0.03 0.01 -0.04 1.67 1.47 3ag1T1 ARG 74 HD2 -0.17 0.03 -0.02 -0.04 3.22 3.02 3ag1T1 ARG 74 HD3 -0.20 -0.02 -0.01 -0.04 3.22 2.96 3ag1T1 VAL 75 H -0.02 0.16 -0.22 -0.55 8.24 7.61 3ag1T1 VAL 75 HA 0.07 0.27 0.99 -0.75 4.13 4.71 3ag1T1 VAL 75 HB 0.06 0.01 0.08 -0.04 2.12 2.23 3ag1T1 VAL 75 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.74 3ag1T1 VAL 75 HG23 0.01 -0.03 -0.04 -0.04 0.95 0.85 3ag1T1 ASN 76 H 0.03 0.58 0.15 -0.55 8.53 8.75 3ag1T1 ASN 76 HA 0.12 0.25 1.03 -0.75 4.76 5.40 3ag1T1 ASN 76 HB2 -0.11 -0.11 0.16 -0.04 2.88 2.78 3ag1T1 ASN 76 HB3 0.13 0.04 0.00 -0.04 2.79 2.92 3ag1T1 ASN 76 HD21 0.07 -0.02 -0.07 -0.04 7.03 6.96 3ag1T1 ASN 76 HD22 0.09 0.15 -0.01 -0.04 7.74 7.93 3ag1T1 PRO 77 HA -0.14 0.03 0.44 -0.51 4.44 4.25 3ag1T1 PRO 77 HB2 -0.45 0.14 -0.15 -0.04 2.28 1.78 3ag1T1 PRO 77 HB3 -1.34 -0.06 -0.10 -0.04 2.02 0.48 3ag1T1 PRO 77 HG2 0.06 0.01 0.01 -0.04 2.03 2.07 3ag1T1 PRO 77 HG3 -0.08 0.06 0.03 -0.04 2.03 1.99 3ag1T1 PRO 77 HD2 0.06 0.03 0.24 -0.04 3.68 3.96 3ag1T1 PRO 77 HD3 0.08 0.30 0.00 -0.04 3.65 3.99 3ag1T1 LEU 78 H -0.14 0.38 0.14 -0.55 8.37 8.20 3ag1T1 LEU 78 HA -0.07 0.15 0.65 -0.75 4.35 4.32 3ag1T1 LEU 78 HB2 -0.15 0.04 0.10 -0.04 1.64 1.59 3ag1T1 LEU 78 HB3 -0.15 0.01 0.19 -0.04 1.64 1.64 3ag1T1 LEU 78 HG -0.07 -0.00 0.04 -0.04 1.64 1.57 3ag1T1 LEU 78 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 3ag1T1 LEU 78 HD23 -0.48 0.05 -0.03 -0.04 0.89 0.38 3ag1T1 PRO 79 HA 0.08 0.13 0.48 -0.51 4.44 4.62 3ag1T1 PRO 79 HB2 -0.01 -0.02 -0.01 -0.04 2.28 2.19 3ag1T1 PRO 79 HB3 0.00 0.15 0.13 -0.04 2.02 2.27 3ag1T1 PRO 79 HG2 -0.04 -0.01 0.09 -0.04 2.03 2.03 3ag1T1 PRO 79 HG3 -0.01 0.17 0.08 -0.04 2.03 2.22 3ag1T1 PRO 79 HD2 -0.09 0.04 0.24 -0.04 3.68 3.83 3ag1T1 PRO 79 HD3 -0.03 0.16 0.19 -0.04 3.65 3.93 3ag1T1 THR 80 H -0.11 0.05 -0.30 -0.55 8.28 7.37 3ag1T1 THR 80 HA -0.06 0.17 0.71 -0.75 4.39 4.46 3ag1T1 THR 80 HB -0.09 -0.01 0.11 -0.04 4.32 4.29 3ag1T1 THR 80 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.09 3ag1T1 GLY 81 H -0.64 0.53 -0.39 -0.55 8.43 7.39 3ag1T1 GLY 81 HA2 -2.52 0.00 0.22 -0.51 4.01 1.20 3ag1T1 GLY 81 HA3 -0.88 0.18 0.83 -0.51 4.01 3.63 3ag1T1 TYR 82 H -0.34 0.10 0.11 -0.55 8.29 7.61 3ag1T1 TYR 82 HA -0.07 0.02 0.55 -0.75 4.56 4.30 3ag1T1 TYR 82 HB2 -0.06 -0.06 0.04 -0.04 3.06 2.95 3ag1T1 TYR 82 HB3 -0.02 0.17 0.03 -0.04 2.98 3.12 3ag1T1 TYR 82 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 3ag1T1 TYR 82 HE2 0.08 -0.01 -0.31 -0.04 6.85 6.57 3ag1T1 GLU 83 H 0.19 0.17 0.17 -0.55 8.60 8.58 3ag1T1 GLU 83 HA 0.05 0.12 0.72 -0.75 4.29 4.43 3ag1T1 GLU 83 HB2 0.15 0.04 0.08 -0.04 2.09 2.31 3ag1T1 GLU 83 HB3 0.09 -0.07 0.04 -0.04 1.99 2.01 3ag1T1 GLU 83 HG2 0.09 0.01 -0.00 -0.04 2.34 2.39 3ag1T1 GLU 83 HG3 0.14 0.00 0.02 -0.04 2.34 2.46 3ag1T1 LYS 84 H 0.04 0.00 0.04 -0.55 8.42 7.94 3ag1T1 LYS 84 HA 0.02 0.11 -0.10 -0.75 4.32 3.60 3ag1T1 LYS 84 HB2 0.01 -0.00 0.06 -0.04 1.87 1.91 3ag1T1 LYS 84 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 3ag1T1 LYS 84 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 3ag1T1 LYS 84 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 3ag1T1 LYS 84 HD2 0.03 0.00 0.29 -0.04 1.69 1.97 3ag1T1 LYS 84 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 3ag1T1 LYS 84 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 3ag1T1 LYS 84 HE3 0.01 0.05 0.02 -0.04 2.99 3.03