============================================================================= 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 81.862 310.377 210.508 -99.200 -91.000 TRP 15 1.040 86.783 302.032 210.544 -99.200 -91.000 TRP6 15 1.020 87.105 302.720 208.271 -99.200 -91.000 PHE 17 1.000 76.827 298.092 209.306 -99.200 -91.000 PHE 20 1.000 83.075 290.581 207.345 -99.200 -91.000 TRP 35 1.040 86.355 285.552 188.113 -99.200 -91.000 TRP6 35 1.020 88.173 286.700 187.045 -99.200 -91.000 HIS 37 0.900 81.247 292.265 180.858 -99.200 -91.000 HIS 40 0.900 90.935 282.927 176.052 -99.200 -91.000 PHE 46 1.000 103.279 290.463 163.021 -99.200 -91.000 TYR 49 0.840 101.430 299.086 162.741 -99.200 -91.000 HIS 50 0.900 109.718 298.644 160.697 -99.200 -91.000 HIS 51 0.900 104.358 301.679 166.479 -99.200 -91.000 PHE 59 1.000 112.969 290.427 175.731 -99.200 -91.000 TRP 61 1.040 113.327 285.651 179.125 -99.200 -91.000 TRP6 61 1.020 113.669 287.849 179.866 -99.200 -91.000 HIS 66 0.900 109.806 282.927 172.198 -99.200 -91.000 PHE 68 1.000 110.590 286.706 183.441 -99.200 -91.000 PHE 69 1.000 105.662 287.166 183.799 -99.200 -91.000 HIS 70 0.900 105.423 284.497 173.322 -99.200 -91.000 TYR 81 0.840 99.329 286.963 166.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag3T1 ALA 1 HA -0.01 -0.05 0.18 -0.75 4.34 3.71 3ag3T1 ALA 1 HB3 -0.01 -0.05 0.05 -0.04 1.41 1.36 3ag3T1 SER 2 H -0.02 0.14 0.06 -0.55 8.46 8.09 3ag3T1 SER 2 HA -0.03 0.20 0.59 -0.75 4.49 4.49 3ag3T1 SER 2 HB2 -0.03 0.02 0.02 -0.04 3.95 3.92 3ag3T1 SER 2 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.81 3ag3T1 ALA 3 H -0.01 0.09 -0.13 -0.55 8.40 7.80 3ag3T1 ALA 3 HA -0.02 0.06 0.35 -0.75 4.34 3.97 3ag3T1 ALA 3 HB3 -0.03 0.04 0.06 -0.04 1.41 1.45 3ag3T1 ALA 4 H -0.04 0.07 -0.01 -0.55 8.40 7.88 3ag3T1 ALA 4 HA -0.03 0.02 0.10 -0.75 4.34 3.69 3ag3T1 ALA 4 HB3 -0.02 0.07 0.29 -0.04 1.41 1.71 3ag3T1 LYS 5 H -0.04 0.08 -0.02 -0.55 8.42 7.88 3ag3T1 LYS 5 HA -0.07 0.20 0.68 -0.75 4.32 4.38 3ag3T1 LYS 5 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 3ag3T1 LYS 5 HB3 -0.14 -0.01 0.10 -0.04 1.79 1.69 3ag3T1 LYS 5 HG2 -0.08 0.15 -0.26 -0.04 1.46 1.23 3ag3T1 LYS 5 HG3 -0.07 -0.08 -0.23 -0.04 1.46 1.04 3ag3T1 LYS 5 HD2 -0.12 -0.01 -0.06 -0.04 1.69 1.46 3ag3T1 LYS 5 HD3 -0.18 -0.03 -0.04 -0.04 1.68 1.39 3ag3T1 LYS 5 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 3ag3T1 LYS 5 HE3 -0.06 0.01 -0.07 -0.04 2.99 2.83 3ag3T1 GLY 6 H -0.09 0.01 0.12 -0.55 8.43 7.92 3ag3T1 GLY 6 HA2 -0.02 0.12 0.58 -0.51 4.01 4.18 3ag3T1 GLY 6 HA3 -0.04 0.11 0.20 -0.51 4.01 3.77 3ag3T1 ASP 7 H -0.11 0.03 0.13 -0.55 8.40 7.91 3ag3T1 ASP 7 HA -0.04 0.05 0.27 -0.75 4.63 4.15 3ag3T1 ASP 7 HB2 -0.14 0.04 0.16 -0.04 2.71 2.72 3ag3T1 ASP 7 HB3 -0.19 -0.02 0.19 -0.04 2.70 2.63 3ag3T1 HIS 8 H -0.16 0.06 0.09 -0.55 8.41 7.86 3ag3T1 HIS 8 HA -0.03 -0.06 0.30 -0.75 4.63 4.09 3ag3T1 HIS 8 HB2 -0.03 0.19 -0.12 -0.04 3.26 3.25 3ag3T1 HIS 8 HB3 -0.02 0.04 0.05 -0.04 3.20 3.23 3ag3T1 HIS 8 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 3ag3T1 HIS 8 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.66 3ag3T1 GLY 9 H 0.03 0.47 -0.22 -0.55 8.43 8.16 3ag3T1 GLY 9 HA2 0.03 0.05 0.46 -0.51 4.01 4.04 3ag3T1 GLY 9 HA3 0.01 -0.02 0.27 -0.51 4.01 3.77 3ag3T1 GLY 10 H -0.01 0.10 -0.29 -0.55 8.43 7.68 3ag3T1 GLY 10 HA2 0.01 0.21 0.15 -0.51 4.01 3.87 3ag3T1 GLY 10 HA3 0.01 0.04 0.17 -0.51 4.01 3.73 3ag3T1 GLY 12 HA2 0.14 0.06 0.25 -0.51 4.01 3.95 3ag3T1 GLY 12 HA3 0.09 -0.03 0.21 -0.51 4.01 3.77 3ag3T1 ALA 13 H 0.10 0.18 0.15 -0.55 8.40 8.28 3ag3T1 ALA 13 HA 0.19 0.10 0.40 -0.75 4.34 4.28 3ag3T1 ALA 13 HB3 0.07 0.02 0.11 -0.04 1.41 1.58 3ag3T1 ARG 14 H 0.08 0.12 -0.03 -0.55 8.46 8.08 3ag3T1 ARG 14 HA 0.08 0.08 0.48 -0.75 4.34 4.23 3ag3T1 ARG 14 HB2 0.05 0.01 0.10 -0.04 1.90 2.03 3ag3T1 ARG 14 HB3 0.06 0.03 0.01 -0.04 1.80 1.86 3ag3T1 ARG 14 HG2 0.07 0.01 -0.13 -0.04 1.67 1.58 3ag3T1 ARG 14 HG3 0.04 0.00 0.06 -0.04 1.67 1.73 3ag3T1 ARG 14 HD2 0.03 0.00 0.01 -0.04 3.22 3.21 3ag3T1 ARG 14 HD3 0.04 0.02 -0.02 -0.04 3.22 3.21 3ag3T1 THR 15 H 0.05 0.21 -0.24 -0.55 8.28 7.76 3ag3T1 THR 15 HA 0.03 0.04 0.59 -0.75 4.39 4.31 3ag3T1 THR 15 HB -0.17 0.25 0.08 -0.04 4.32 4.44 3ag3T1 THR 15 HG23 -0.51 -0.03 -0.11 -0.04 1.22 0.53 3ag3T1 TRP 16 H 0.18 0.52 -0.05 -0.55 7.97 8.07 3ag3T1 TRP 16 HA -0.02 0.04 0.51 -0.75 4.62 4.40 3ag3T1 TRP 16 HB2 -0.02 0.05 0.14 -0.04 3.23 3.36 3ag3T1 TRP 16 HB3 -0.03 -0.03 0.05 -0.04 3.23 3.18 3ag3T1 TRP 16 HD1 -0.03 0.26 0.01 -0.04 7.22 7.43 3ag3T1 TRP 16 HE1 -0.05 0.01 -0.03 -0.04 10.20 10.08 3ag3T1 TRP 16 HE3 -0.04 -0.04 0.05 -0.04 7.59 7.51 3ag3T1 TRP 16 HZ2 -0.04 0.02 -0.03 -0.04 7.44 7.35 3ag3T1 TRP 16 HZ3 -0.04 0.00 -0.01 -0.04 7.13 7.04 3ag3T1 TRP 16 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.12 3ag3T1 ARG 17 H 0.16 0.58 -0.13 -0.55 8.46 8.52 3ag3T1 ARG 17 HA -0.00 0.06 0.57 -0.75 4.34 4.21 3ag3T1 ARG 17 HB2 0.10 0.03 0.12 -0.04 1.90 2.12 3ag3T1 ARG 17 HB3 0.12 0.13 0.16 -0.04 1.80 2.17 3ag3T1 ARG 17 HG2 0.27 -0.07 -0.02 -0.04 1.67 1.81 3ag3T1 ARG 17 HG3 0.20 -0.00 0.03 -0.04 1.67 1.86 3ag3T1 ARG 17 HD2 0.11 0.02 0.03 -0.04 3.22 3.33 3ag3T1 ARG 17 HD3 0.14 0.01 -0.12 -0.04 3.22 3.21 3ag3T1 PHE 18 H 0.19 0.45 -0.21 -0.55 8.34 8.21 3ag3T1 PHE 18 HA 0.06 0.03 0.47 -0.75 4.62 4.42 3ag3T1 PHE 18 HB2 -0.02 0.16 0.24 -0.04 3.15 3.49 3ag3T1 PHE 18 HB3 -0.10 0.16 0.24 -0.04 3.06 3.33 3ag3T1 PHE 18 HD2 -0.02 -0.05 0.05 -0.04 7.28 7.22 3ag3T1 PHE 18 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 3ag3T1 PHE 18 HZ -0.02 0.02 0.00 -0.04 7.32 7.28 3ag3T1 LEU 19 H -0.01 0.47 -0.18 -0.55 8.37 8.10 3ag3T1 LEU 19 HA -0.05 0.04 0.35 -0.75 4.35 3.93 3ag3T1 LEU 19 HB2 -0.16 0.12 0.16 -0.04 1.64 1.72 3ag3T1 LEU 19 HB3 -0.12 -0.04 0.00 -0.04 1.64 1.44 3ag3T1 LEU 19 HG -0.39 0.03 0.03 -0.04 1.64 1.27 3ag3T1 LEU 19 HD13 -1.08 -0.01 -0.06 -0.04 0.93 -0.26 3ag3T1 LEU 19 HD23 -0.26 -0.01 -0.01 -0.04 0.89 0.57 3ag3T1 THR 20 H 0.02 0.47 -0.22 -0.55 8.28 8.00 3ag3T1 THR 20 HA -0.04 -0.03 0.51 -0.75 4.39 4.08 3ag3T1 THR 20 HB -0.38 0.12 0.29 -0.04 4.32 4.31 3ag3T1 THR 20 HG23 -0.42 -0.02 -0.05 -0.04 1.22 0.70 3ag3T1 PHE 21 H -0.01 0.67 -0.01 -0.55 8.34 8.44 3ag3T1 PHE 21 HA 0.03 0.06 0.51 -0.75 4.62 4.47 3ag3T1 PHE 21 HB2 0.02 0.08 0.10 -0.04 3.15 3.31 3ag3T1 PHE 21 HB3 0.01 -0.01 0.09 -0.04 3.06 3.10 3ag3T1 PHE 21 HD2 0.01 0.02 -0.00 -0.04 7.28 7.27 3ag3T1 PHE 21 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 3ag3T1 PHE 21 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.28 3ag3T1 GLY 22 H 0.18 0.32 -0.23 -0.55 8.43 8.15 3ag3T1 GLY 22 HA2 0.15 0.16 0.58 -0.51 4.01 4.38 3ag3T1 GLY 22 HA3 0.25 0.03 0.32 -0.51 4.01 4.10 3ag3T1 LEU 23 H 0.06 0.29 0.01 -0.55 8.37 8.17 3ag3T1 LEU 23 HA 0.02 0.19 0.94 -0.75 4.35 4.74 3ag3T1 LEU 23 HB2 -0.04 -0.02 -0.06 -0.04 1.64 1.48 3ag3T1 LEU 23 HB3 -0.02 0.09 0.21 -0.04 1.64 1.87 3ag3T1 LEU 23 HG -0.01 0.00 -0.22 -0.04 1.64 1.37 3ag3T1 LEU 23 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 3ag3T1 LEU 23 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 3ag3T1 ALA 24 H 0.02 0.53 0.30 -0.55 8.40 8.70 3ag3T1 ALA 24 HA 0.01 0.03 0.31 -0.75 4.34 3.93 3ag3T1 ALA 24 HB3 0.01 0.02 0.20 -0.04 1.41 1.60 3ag3T1 LEU 25 H 0.03 0.69 0.17 -0.55 8.37 8.71 3ag3T1 LEU 25 HA 0.02 -0.01 0.54 -0.75 4.35 4.14 3ag3T1 LEU 25 HB2 0.12 0.13 0.13 -0.04 1.64 1.99 3ag3T1 LEU 25 HB3 0.08 -0.04 0.03 -0.04 1.64 1.67 3ag3T1 LEU 25 HG -0.03 0.10 0.04 -0.04 1.64 1.71 3ag3T1 LEU 25 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 3ag3T1 LEU 25 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 3ag3T1 PRO 26 HA 0.02 0.02 0.56 -0.51 4.44 4.53 3ag3T1 PRO 26 HB2 0.02 0.11 -0.10 -0.04 2.28 2.27 3ag3T1 PRO 26 HB3 0.02 -0.01 0.00 -0.04 2.02 1.99 3ag3T1 PRO 26 HG2 0.06 0.19 -0.20 -0.04 2.03 2.05 3ag3T1 PRO 26 HG3 0.06 0.00 -0.00 -0.04 2.03 2.04 3ag3T1 PRO 26 HD2 0.05 -0.12 -0.82 -0.04 3.68 2.75 3ag3T1 PRO 26 HD3 0.10 0.16 -0.16 -0.04 3.65 3.70 3ag3T1 SER 27 H 0.00 0.69 -0.17 -0.55 8.46 8.44 3ag3T1 SER 27 HA -0.02 0.01 0.61 -0.75 4.49 4.33 3ag3T1 SER 27 HB2 -0.01 0.13 0.17 -0.04 3.95 4.19 3ag3T1 SER 27 HB3 -0.02 -0.08 0.04 -0.04 3.93 3.82 3ag3T1 VAL 28 H -0.02 0.51 -0.05 -0.55 8.24 8.12 3ag3T1 VAL 28 HA -0.07 -0.00 0.37 -0.75 4.13 3.68 3ag3T1 VAL 28 HB -0.02 0.10 0.20 -0.04 2.12 2.36 3ag3T1 VAL 28 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 3ag3T1 VAL 28 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 3ag3T1 ALA 29 H -0.02 0.65 -0.13 -0.55 8.40 8.35 3ag3T1 ALA 29 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 3ag3T1 ALA 29 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 3ag3T1 LEU 30 H -0.03 0.64 -0.11 -0.55 8.37 8.32 3ag3T1 LEU 30 HA -0.04 -0.00 0.41 -0.75 4.35 3.97 3ag3T1 LEU 30 HB2 -0.04 0.10 0.19 -0.04 1.64 1.86 3ag3T1 LEU 30 HB3 -0.04 -0.06 -0.06 -0.04 1.64 1.43 3ag3T1 LEU 30 HG -0.01 0.04 0.06 -0.04 1.64 1.68 3ag3T1 LEU 30 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 3ag3T1 LEU 30 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 3ag3T1 CYS 31 H -0.08 0.78 0.01 -0.55 8.50 8.66 3ag3T1 CYS 31 HA -0.12 0.00 0.59 -0.75 4.58 4.30 3ag3T1 CYS 31 HB2 -0.13 0.07 0.10 -0.04 2.97 2.97 3ag3T1 CYS 31 HB3 -0.14 -0.06 0.07 -0.04 2.97 2.81 3ag3T1 THR 32 H -0.17 0.50 -0.32 -0.55 8.28 7.74 3ag3T1 THR 32 HA -0.63 -0.01 0.36 -0.75 4.39 3.35 3ag3T1 THR 32 HB -0.18 0.12 0.18 -0.04 4.32 4.40 3ag3T1 THR 32 HG23 -0.44 -0.03 -0.05 -0.04 1.22 0.66 3ag3T1 LEU 33 H -0.11 0.56 -0.02 -0.55 8.37 8.26 3ag3T1 LEU 33 HA 0.02 0.04 0.55 -0.75 4.35 4.21 3ag3T1 LEU 33 HB2 -0.02 0.06 0.17 -0.04 1.64 1.81 3ag3T1 LEU 33 HB3 -0.04 0.10 0.21 -0.04 1.64 1.86 3ag3T1 LEU 33 HG 0.01 -0.03 0.01 -0.04 1.64 1.58 3ag3T1 LEU 33 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 3ag3T1 LEU 33 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 3ag3T1 ASN 34 H -0.09 0.61 0.06 -0.55 8.53 8.57 3ag3T1 ASN 34 HA -0.13 -0.02 0.42 -0.75 4.76 4.27 3ag3T1 ASN 34 HB2 -0.12 0.01 0.13 -0.04 2.88 2.86 3ag3T1 ASN 34 HB3 -0.16 0.09 0.11 -0.04 2.79 2.79 3ag3T1 ASN 34 HD21 -0.34 -0.03 0.03 -0.04 7.03 6.66 3ag3T1 ASN 34 HD22 -0.21 -0.01 0.08 -0.04 7.74 7.56 3ag3T1 SER 35 H -0.20 0.47 -0.43 -0.55 8.46 7.75 3ag3T1 SER 35 HA -0.04 0.02 0.55 -0.75 4.49 4.27 3ag3T1 SER 35 HB2 -0.62 0.12 0.19 -0.04 3.95 3.60 3ag3T1 SER 35 HB3 -0.34 -0.09 -0.11 -0.04 3.93 3.35 3ag3T1 TRP 36 H 0.08 0.66 -0.01 -0.55 7.97 8.16 3ag3T1 TRP 36 HA 0.01 -0.04 0.32 -0.75 4.62 4.16 3ag3T1 TRP 36 HB2 0.00 0.10 0.23 -0.04 3.23 3.52 3ag3T1 TRP 36 HB3 0.00 -0.08 0.21 -0.04 3.23 3.33 3ag3T1 TRP 36 HD1 0.00 -0.03 0.01 -0.04 7.22 7.16 3ag3T1 TRP 36 HE1 -0.00 -0.04 0.00 -0.04 10.20 10.12 3ag3T1 TRP 36 HE3 0.01 0.05 -0.47 -0.04 7.59 7.14 3ag3T1 TRP 36 HZ2 -0.00 -0.03 -0.01 -0.04 7.44 7.36 3ag3T1 TRP 36 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.04 3ag3T1 TRP 36 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 3ag3T1 LEU 37 H 0.26 0.52 -0.74 -0.55 8.37 7.86 3ag3T1 LEU 37 HA 0.15 0.07 0.72 -0.75 4.35 4.52 3ag3T1 LEU 37 HB2 0.14 0.34 -0.22 -0.04 1.64 1.86 3ag3T1 LEU 37 HB3 0.38 0.01 -0.01 -0.04 1.64 1.98 3ag3T1 LEU 37 HG 0.12 -0.05 0.02 -0.04 1.64 1.68 3ag3T1 LEU 37 HD13 0.09 0.00 -0.00 -0.04 0.93 0.97 3ag3T1 LEU 37 HD23 0.13 -0.02 -0.11 -0.04 0.89 0.86 3ag3T1 HIS 38 H 0.33 0.47 0.13 -0.55 8.41 8.79 3ag3T1 HIS 38 HA 0.05 0.12 0.76 -0.75 4.63 4.81 3ag3T1 HIS 38 HB2 0.06 0.03 0.22 -0.04 3.26 3.53 3ag3T1 HIS 38 HB3 0.05 -0.06 0.26 -0.04 3.20 3.41 3ag3T1 HIS 38 HD2 0.03 -0.05 0.06 -0.04 6.97 6.95 3ag3T1 HIS 38 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.67 3ag3T1 SER 39 H 0.18 -0.05 -0.64 -0.55 8.46 7.41 3ag3T1 SER 39 HA 0.13 0.10 0.63 -0.75 4.49 4.60 3ag3T1 SER 39 HB2 -0.01 -0.19 0.14 -0.04 3.95 3.84 3ag3T1 SER 39 HB3 0.24 0.04 0.04 -0.04 3.93 4.21 3ag3T1 GLY 40 H -0.05 0.00 0.06 -0.55 8.43 7.90 3ag3T1 GLY 40 HA2 -0.36 -0.08 0.39 -0.51 4.01 3.45 3ag3T1 GLY 40 HA3 -0.12 0.15 0.39 -0.51 4.01 3.93 3ag3T1 HIS 41 H -0.32 0.06 0.09 -0.55 8.41 7.70 3ag3T1 HIS 41 HA 0.01 -0.02 -0.08 -0.75 4.63 3.78 3ag3T1 HIS 41 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.31 3ag3T1 HIS 41 HB3 -0.01 0.11 -0.01 -0.04 3.20 3.25 3ag3T1 HIS 41 HD2 -0.02 0.02 0.03 -0.04 6.97 6.95 3ag3T1 HIS 41 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 3ag3T1 ARG 42 H 0.10 0.08 0.07 -0.55 8.46 8.16 3ag3T1 ARG 42 HA 0.04 0.08 0.68 -0.75 4.34 4.39 3ag3T1 ARG 42 HB2 0.06 -0.04 0.11 -0.04 1.90 2.00 3ag3T1 ARG 42 HB3 0.05 0.03 -0.06 -0.04 1.80 1.77 3ag3T1 ARG 42 HG2 0.04 -0.03 0.07 -0.04 1.67 1.70 3ag3T1 ARG 42 HG3 0.05 0.11 0.06 -0.04 1.67 1.84 3ag3T1 ARG 42 HD2 0.06 -0.01 0.03 -0.04 3.22 3.26 3ag3T1 ARG 42 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 3ag3T1 GLU 43 H 0.03 0.10 0.13 -0.55 8.60 8.31 3ag3T1 GLU 43 HA 0.01 0.03 0.33 -0.75 4.29 3.91 3ag3T1 GLU 43 HB2 0.01 0.02 0.10 -0.04 2.09 2.19 3ag3T1 GLU 43 HB3 0.01 -0.02 0.16 -0.04 1.99 2.10 3ag3T1 GLU 43 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3ag3T1 GLU 43 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 3ag3T1 ARG 44 H -0.03 0.07 0.18 -0.55 8.46 8.12 3ag3T1 ARG 44 HA 0.04 0.05 0.23 -0.75 4.34 3.90 3ag3T1 ARG 44 HB2 0.02 0.06 0.14 -0.04 1.90 2.08 3ag3T1 ARG 44 HB3 -0.07 -0.01 0.19 -0.04 1.80 1.87 3ag3T1 ARG 44 HG2 -0.17 -0.14 0.04 -0.04 1.67 1.35 3ag3T1 ARG 44 HG3 -0.27 0.12 -0.28 -0.04 1.67 1.20 3ag3T1 ARG 44 HD2 -0.67 0.10 0.09 -0.04 3.22 2.70 3ag3T1 ARG 44 HD3 -0.29 -0.01 0.11 -0.04 3.22 2.98 3ag3T1 PRO 45 HA 0.07 0.07 0.36 -0.51 4.44 4.43 3ag3T1 PRO 45 HB2 0.12 0.12 0.03 -0.04 2.28 2.51 3ag3T1 PRO 45 HB3 0.08 -0.02 0.10 -0.04 2.02 2.14 3ag3T1 PRO 45 HG2 0.15 0.04 0.07 -0.04 2.03 2.24 3ag3T1 PRO 45 HG3 0.10 -0.00 0.08 -0.04 2.03 2.17 3ag3T1 PRO 45 HD2 0.25 0.11 0.16 -0.04 3.68 4.16 3ag3T1 PRO 45 HD3 0.11 0.07 0.20 -0.04 3.65 3.99 3ag3T1 ALA 46 H 0.08 0.03 0.16 -0.55 8.40 8.13 3ag3T1 ALA 46 HA 0.14 0.02 0.42 -0.75 4.34 4.16 3ag3T1 ALA 46 HB3 0.06 0.00 0.09 -0.04 1.41 1.51 3ag3T1 PHE 47 H 0.33 0.07 0.17 -0.55 8.34 8.36 3ag3T1 PHE 47 HA 0.04 0.15 0.68 -0.75 4.62 4.74 3ag3T1 PHE 47 HB2 0.14 0.02 0.10 -0.04 3.15 3.36 3ag3T1 PHE 47 HB3 0.08 -0.03 0.14 -0.04 3.06 3.21 3ag3T1 PHE 47 HD2 -0.14 0.01 -0.10 -0.04 7.28 7.01 3ag3T1 PHE 47 HE2 -0.12 0.04 -0.22 -0.04 7.38 7.04 3ag3T1 PHE 47 HZ -0.11 0.25 -0.21 -0.04 7.32 7.21 3ag3T1 ILE 48 H -0.63 0.31 0.13 -0.55 8.25 7.52 3ag3T1 ILE 48 HA -0.55 0.17 0.55 -0.75 4.18 3.61 3ag3T1 ILE 48 HB -0.61 -0.03 0.11 -0.04 1.89 1.32 3ag3T1 ILE 48 HG12 -0.24 0.03 -0.02 -0.04 1.49 1.22 3ag3T1 ILE 48 HG13 -0.17 0.03 -0.62 -0.04 1.21 0.41 3ag3T1 ILE 48 HG23 -1.02 -0.02 -0.12 -0.04 0.93 -0.28 3ag3T1 ILE 48 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 3ag3T1 PRO 49 HA -0.50 0.18 0.45 -0.51 4.44 4.06 3ag3T1 PRO 49 HB2 -0.23 0.00 0.19 -0.04 2.28 2.21 3ag3T1 PRO 49 HB3 -0.04 0.15 0.09 -0.04 2.02 2.18 3ag3T1 PRO 49 HG2 -0.21 -0.02 0.04 -0.04 2.03 1.80 3ag3T1 PRO 49 HG3 -0.09 0.05 0.04 -0.04 2.03 1.98 3ag3T1 PRO 49 HD2 -0.39 0.06 0.08 -0.04 3.68 3.39 3ag3T1 PRO 49 HD3 -0.45 0.16 -0.02 -0.04 3.65 3.30 3ag3T1 TYR 50 H -0.39 0.47 -0.19 -0.55 8.29 7.63 3ag3T1 TYR 50 HA -0.10 0.02 0.48 -0.75 4.56 4.21 3ag3T1 TYR 50 HB2 -0.23 0.05 0.09 -0.04 3.06 2.93 3ag3T1 TYR 50 HB3 -0.00 -0.15 0.00 -0.04 2.98 2.78 3ag3T1 TYR 50 HD2 -0.01 0.02 0.04 -0.04 7.15 7.16 3ag3T1 TYR 50 HE2 0.00 0.02 -0.01 -0.04 6.85 6.82 3ag3T1 HIS 51 H 0.29 0.08 0.19 -0.55 8.41 8.42 3ag3T1 HIS 51 HA 0.06 0.29 0.41 -0.75 4.63 4.64 3ag3T1 HIS 51 HB2 0.11 -0.06 0.09 -0.04 3.26 3.36 3ag3T1 HIS 51 HB3 0.06 0.02 0.11 -0.04 3.20 3.34 3ag3T1 HIS 51 HD2 0.07 -0.08 0.08 -0.04 6.97 7.00 3ag3T1 HIS 51 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 3ag3T1 HIS 52 H 0.45 -0.00 -0.17 -0.55 8.41 8.14 3ag3T1 HIS 52 HA 0.05 0.19 0.70 -0.75 4.63 4.81 3ag3T1 HIS 52 HB2 0.01 0.01 0.13 -0.04 3.26 3.37 3ag3T1 HIS 52 HB3 0.02 -0.02 0.05 -0.04 3.20 3.21 3ag3T1 HIS 52 HD2 -0.05 0.00 -0.06 -0.04 6.97 6.82 3ag3T1 HIS 52 HE1 -0.83 0.00 -0.01 -0.04 7.75 6.87 3ag3T1 LEU 53 H -0.12 0.32 -0.47 -0.55 8.37 7.55 3ag3T1 LEU 53 HA -0.09 0.09 0.69 -0.75 4.35 4.28 3ag3T1 LEU 53 HB2 -0.11 0.13 0.01 -0.04 1.64 1.63 3ag3T1 LEU 53 HB3 -0.07 -0.04 0.10 -0.04 1.64 1.59 3ag3T1 LEU 53 HG -0.98 -0.15 -0.24 -0.04 1.64 0.23 3ag3T1 LEU 53 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 3ag3T1 LEU 53 HD23 -0.18 0.06 -0.11 -0.04 0.89 0.62 3ag3T1 ARG 54 H 0.01 0.10 0.08 -0.55 8.46 8.10 3ag3T1 ARG 54 HA 0.06 0.00 0.33 -0.75 4.34 3.97 3ag3T1 ARG 54 HB2 0.03 0.12 -0.62 -0.04 1.90 1.39 3ag3T1 ARG 54 HB3 0.03 -0.04 0.09 -0.04 1.80 1.84 3ag3T1 ARG 54 HG2 0.06 0.03 -0.46 -0.04 1.67 1.27 3ag3T1 ARG 54 HG3 0.05 0.01 -0.02 -0.04 1.67 1.67 3ag3T1 ARG 54 HD2 0.06 0.11 -0.07 -0.04 3.22 3.29 3ag3T1 ARG 54 HD3 0.04 -0.13 0.01 -0.04 3.22 3.09 3ag3T1 ILE 55 H 0.03 -0.03 -0.28 -0.55 8.25 7.42 3ag3T1 ILE 55 HA 0.01 0.15 0.50 -0.75 4.18 4.08 3ag3T1 ILE 55 HB 0.03 -0.07 0.03 -0.04 1.89 1.83 3ag3T1 ILE 55 HG12 0.02 -0.08 -0.32 -0.04 1.49 1.08 3ag3T1 ILE 55 HG13 0.03 -0.03 -0.07 -0.04 1.21 1.11 3ag3T1 ILE 55 HG23 -0.01 -0.03 -0.17 -0.04 0.93 0.67 3ag3T1 ILE 55 HD13 0.04 0.03 -0.10 -0.04 0.88 0.81 3ag3T1 ARG 56 H -0.03 0.24 0.07 -0.55 8.46 8.20 3ag3T1 ARG 56 HA -0.18 0.17 0.64 -0.75 4.34 4.21 3ag3T1 ARG 56 HB2 -0.07 -0.00 0.17 -0.04 1.90 1.96 3ag3T1 ARG 56 HB3 -0.14 -0.02 -0.00 -0.04 1.80 1.59 3ag3T1 ARG 56 HG2 -0.04 0.15 -0.53 -0.04 1.67 1.20 3ag3T1 ARG 56 HG3 -0.06 -0.05 -0.02 -0.04 1.67 1.50 3ag3T1 ARG 56 HD2 -0.21 -0.02 0.04 -0.04 3.22 2.99 3ag3T1 ARG 56 HD3 -0.22 0.14 0.11 -0.04 3.22 3.21 3ag3T1 THR 57 H -0.13 0.14 -0.01 -0.55 8.28 7.73 3ag3T1 THR 57 HA -0.06 0.23 0.93 -0.75 4.39 4.73 3ag3T1 THR 57 HB -0.04 0.00 0.11 -0.04 4.32 4.35 3ag3T1 THR 57 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.08 3ag3T1 LYS 58 H -0.22 0.21 0.03 -0.55 8.42 7.88 3ag3T1 LYS 58 HA -0.12 0.15 0.63 -0.75 4.32 4.22 3ag3T1 LYS 58 HB2 -0.09 0.04 -0.18 -0.04 1.87 1.60 3ag3T1 LYS 58 HB3 -0.15 -0.09 -0.09 -0.04 1.79 1.42 3ag3T1 LYS 58 HG2 -0.13 0.21 -0.14 -0.04 1.46 1.36 3ag3T1 LYS 58 HG3 -0.09 0.00 0.07 -0.04 1.46 1.40 3ag3T1 LYS 58 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 3ag3T1 LYS 58 HD3 -0.06 -0.06 -0.05 -0.04 1.68 1.47 3ag3T1 LYS 58 HE2 -0.05 0.04 -0.01 -0.04 2.99 2.93 3ag3T1 LYS 58 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3ag3T1 PRO 59 HA -0.33 0.16 0.58 -0.51 4.44 4.35 3ag3T1 PRO 59 HB2 -0.14 0.03 0.01 -0.04 2.28 2.14 3ag3T1 PRO 59 HB3 -0.14 0.04 0.14 -0.04 2.02 2.02 3ag3T1 PRO 59 HG2 -0.09 0.01 0.05 -0.04 2.03 1.97 3ag3T1 PRO 59 HG3 -0.11 0.04 0.04 -0.04 2.03 1.95 3ag3T1 PRO 59 HD2 -0.11 0.08 0.16 -0.04 3.68 3.76 3ag3T1 PRO 59 HD3 -0.11 0.12 0.15 -0.04 3.65 3.77 3ag3T1 PHE 60 H -0.49 0.54 0.33 -0.55 8.34 8.17 3ag3T1 PHE 60 HA -0.53 0.02 0.49 -0.75 4.62 3.85 3ag3T1 PHE 60 HB2 -1.00 -0.07 -0.01 -0.04 3.15 2.03 3ag3T1 PHE 60 HB3 -2.73 -0.08 -0.04 -0.04 3.06 0.17 3ag3T1 PHE 60 HD2 -0.29 -0.04 -0.19 -0.04 7.28 6.72 3ag3T1 PHE 60 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 3ag3T1 PHE 60 HZ 0.05 0.01 -0.04 -0.04 7.32 7.30 3ag3T1 SER 61 H -0.31 0.10 0.09 -0.55 8.46 7.79 3ag3T1 SER 61 HA -0.04 0.16 0.34 -0.75 4.49 4.19 3ag3T1 SER 61 HB2 0.35 -0.04 0.10 -0.04 3.95 4.31 3ag3T1 SER 61 HB3 0.17 -0.00 0.20 -0.04 3.93 4.26 3ag3T1 TRP 62 H -0.59 0.32 -0.55 -0.55 7.97 6.60 3ag3T1 TRP 62 HA 0.03 0.14 0.42 -0.75 4.62 4.46 3ag3T1 TRP 62 HB2 -0.05 -0.06 0.12 -0.04 3.23 3.19 3ag3T1 TRP 62 HB3 0.06 0.10 -0.01 -0.04 3.23 3.34 3ag3T1 TRP 62 HD1 -0.14 -0.06 -0.29 -0.04 7.22 6.70 3ag3T1 TRP 62 HE1 -0.27 0.32 -0.29 -0.04 10.20 9.93 3ag3T1 TRP 62 HE3 0.18 0.13 -0.35 -0.04 7.59 7.50 3ag3T1 TRP 62 HZ2 -0.65 -0.14 0.00 -0.04 7.44 6.61 3ag3T1 TRP 62 HZ3 0.15 0.04 -0.03 -0.04 7.13 7.25 3ag3T1 TRP 62 HH2 0.04 0.02 0.00 -0.04 7.19 7.21 3ag3T1 GLY 63 H 0.21 0.12 0.11 -0.55 8.43 8.32 3ag3T1 GLY 63 HA2 0.05 0.07 0.35 -0.51 4.01 3.97 3ag3T1 GLY 63 HA3 0.11 -0.00 0.32 -0.51 4.01 3.93 3ag3T1 ASP 64 H 0.02 0.09 0.18 -0.55 8.40 8.14 3ag3T1 ASP 64 HA -0.00 0.21 0.49 -0.75 4.63 4.57 3ag3T1 ASP 64 HB2 0.02 0.06 0.21 -0.04 2.71 2.96 3ag3T1 ASP 64 HB3 0.02 0.01 0.09 -0.04 2.70 2.77 3ag3T1 GLY 65 H -0.08 0.41 -0.34 -0.55 8.43 7.88 3ag3T1 GLY 65 HA2 -0.19 0.32 0.41 -0.51 4.01 4.03 3ag3T1 GLY 65 HA3 -0.10 0.13 0.54 -0.51 4.01 4.08 3ag3T1 ASN 66 H 0.08 -0.03 -0.36 -0.55 8.53 7.68 3ag3T1 ASN 66 HA 0.04 0.26 0.85 -0.75 4.76 5.15 3ag3T1 ASN 66 HB2 -0.04 0.08 -0.10 -0.04 2.88 2.78 3ag3T1 ASN 66 HB3 -0.05 -0.04 -0.00 -0.04 2.79 2.66 3ag3T1 ASN 66 HD21 -0.12 -0.05 0.06 -0.04 7.03 6.87 3ag3T1 ASN 66 HD22 -0.15 -0.02 0.00 -0.04 7.74 7.54 3ag3T1 HIS 67 H 0.16 0.07 -0.05 -0.55 8.41 8.05 3ag3T1 HIS 67 HA -0.11 0.22 0.92 -0.75 4.63 4.91 3ag3T1 HIS 67 HB2 -0.01 -0.11 0.04 -0.04 3.26 3.15 3ag3T1 HIS 67 HB3 -0.12 0.13 -0.07 -0.04 3.20 3.10 3ag3T1 HIS 67 HD2 -1.20 0.03 -0.05 -0.04 6.97 5.71 3ag3T1 HIS 67 HE1 -0.08 0.02 -0.05 -0.04 7.75 7.60 3ag3T1 THR 68 H 0.07 0.14 0.09 -0.55 8.28 8.03 3ag3T1 THR 68 HA -0.64 0.12 0.32 -0.75 4.39 3.43 3ag3T1 THR 68 HB -0.01 -0.08 0.08 -0.04 4.32 4.26 3ag3T1 THR 68 HG23 0.09 0.04 0.00 -0.04 1.22 1.31 3ag3T1 PHE 69 H 0.02 0.13 0.11 -0.55 8.34 8.05 3ag3T1 PHE 69 HA -0.66 0.11 0.17 -0.75 4.62 3.48 3ag3T1 PHE 69 HB2 -0.68 -0.01 0.13 -0.04 3.15 2.54 3ag3T1 PHE 69 HB3 -0.99 0.00 0.04 -0.04 3.06 2.07 3ag3T1 PHE 69 HD2 -2.96 -0.00 -0.10 -0.04 7.28 4.18 3ag3T1 PHE 69 HE2 -0.55 0.01 -0.02 -0.04 7.38 6.78 3ag3T1 PHE 69 HZ -0.33 0.00 -0.00 -0.04 7.32 6.95 3ag3T1 PHE 70 H -0.08 0.04 -0.22 -0.55 8.34 7.52 3ag3T1 PHE 70 HA -0.03 0.20 0.65 -0.75 4.62 4.69 3ag3T1 PHE 70 HB2 0.06 -0.04 0.05 -0.04 3.15 3.18 3ag3T1 PHE 70 HB3 0.03 0.03 0.11 -0.04 3.06 3.19 3ag3T1 PHE 70 HD2 0.01 0.05 0.01 -0.04 7.28 7.32 3ag3T1 PHE 70 HE2 0.05 0.01 -0.03 -0.04 7.38 7.36 3ag3T1 PHE 70 HZ 0.14 -0.00 -0.04 -0.04 7.32 7.38 3ag3T1 HIS 71 H 0.16 0.37 -0.38 -0.55 8.41 8.01 3ag3T1 HIS 71 HA 0.08 -0.01 0.30 -0.75 4.63 4.25 3ag3T1 HIS 71 HB2 0.12 -0.04 0.03 -0.04 3.26 3.33 3ag3T1 HIS 71 HB3 0.10 0.03 0.02 -0.04 3.20 3.31 3ag3T1 HIS 71 HD2 0.14 -0.03 -0.19 -0.04 6.97 6.86 3ag3T1 HIS 71 HE1 -0.00 0.28 -0.01 -0.04 7.75 7.98 3ag3T1 ASN 72 H -0.30 0.18 0.15 -0.55 8.53 8.01 3ag3T1 ASN 72 HA -0.12 0.20 0.74 -0.75 4.76 4.83 3ag3T1 ASN 72 HB2 -0.04 0.17 0.02 -0.04 2.88 3.00 3ag3T1 ASN 72 HB3 -0.08 -0.04 0.20 -0.04 2.79 2.83 3ag3T1 ASN 72 HD21 -0.09 0.01 0.00 -0.04 7.03 6.91 3ag3T1 ASN 72 HD22 -0.04 0.06 0.01 -0.04 7.74 7.74 3ag3T1 PRO 73 HA -0.07 0.13 0.37 -0.51 4.44 4.36 3ag3T1 PRO 73 HB2 0.01 0.05 -0.03 -0.04 2.28 2.26 3ag3T1 PRO 73 HB3 0.10 0.05 0.03 -0.04 2.02 2.16 3ag3T1 PRO 73 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 3ag3T1 PRO 73 HG3 0.17 0.03 0.02 -0.04 2.03 2.20 3ag3T1 PRO 73 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 3ag3T1 PRO 73 HD3 -0.05 0.26 -0.00 -0.04 3.65 3.81 3ag3T1 ARG 74 H -0.07 0.04 -0.33 -0.55 8.46 7.54 3ag3T1 ARG 74 HA -0.04 0.12 0.30 -0.75 4.34 3.95 3ag3T1 ARG 74 HB2 -0.10 -0.09 0.06 -0.04 1.90 1.73 3ag3T1 ARG 74 HB3 -0.11 0.06 -0.15 -0.04 1.80 1.56 3ag3T1 ARG 74 HG2 -0.08 0.04 0.03 -0.04 1.67 1.62 3ag3T1 ARG 74 HG3 -0.12 -0.03 0.01 -0.04 1.67 1.50 3ag3T1 ARG 74 HD2 -0.13 0.04 -0.01 -0.04 3.22 3.09 3ag3T1 ARG 74 HD3 -0.15 -0.02 -0.00 -0.04 3.22 3.01 3ag3T1 VAL 75 H -0.03 0.14 -0.19 -0.55 8.24 7.61 3ag3T1 VAL 75 HA 0.17 0.27 1.00 -0.75 4.13 4.82 3ag3T1 VAL 75 HB 0.06 0.01 0.09 -0.04 2.12 2.25 3ag3T1 VAL 75 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.74 3ag3T1 VAL 75 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 3ag3T1 ASN 76 H -0.02 0.54 0.11 -0.55 8.53 8.61 3ag3T1 ASN 76 HA 0.03 0.22 0.92 -0.75 4.76 5.18 3ag3T1 ASN 76 HB2 -0.21 -0.10 0.17 -0.04 2.88 2.70 3ag3T1 ASN 76 HB3 0.10 0.04 0.02 -0.04 2.79 2.90 3ag3T1 ASN 76 HD21 0.05 -0.02 -0.07 -0.04 7.03 6.95 3ag3T1 ASN 76 HD22 0.05 0.21 -0.05 -0.04 7.74 7.91 3ag3T1 PRO 77 HA -0.33 0.02 0.41 -0.51 4.44 4.03 3ag3T1 PRO 77 HB2 -0.78 0.12 -0.21 -0.04 2.28 1.37 3ag3T1 PRO 77 HB3 -1.60 -0.04 -0.10 -0.04 2.02 0.24 3ag3T1 PRO 77 HG2 -0.01 0.01 -0.04 -0.04 2.03 1.94 3ag3T1 PRO 77 HG3 -0.11 0.04 -0.01 -0.04 2.03 1.91 3ag3T1 PRO 77 HD2 -0.04 0.05 0.23 -0.04 3.68 3.87 3ag3T1 PRO 77 HD3 -0.21 0.25 -0.05 -0.04 3.65 3.59 3ag3T1 LEU 78 H -0.25 0.54 0.20 -0.55 8.37 8.32 3ag3T1 LEU 78 HA -0.11 0.16 0.62 -0.75 4.35 4.26 3ag3T1 LEU 78 HB2 -0.18 0.02 0.09 -0.04 1.64 1.52 3ag3T1 LEU 78 HB3 -0.17 0.02 0.16 -0.04 1.64 1.61 3ag3T1 LEU 78 HG -0.15 -0.01 0.07 -0.04 1.64 1.50 3ag3T1 LEU 78 HD13 -0.20 -0.01 -0.02 -0.04 0.93 0.66 3ag3T1 LEU 78 HD23 -0.59 0.02 0.02 -0.04 0.89 0.30 3ag3T1 PRO 79 HA 0.07 0.12 0.39 -0.51 4.44 4.52 3ag3T1 PRO 79 HB2 -0.02 -0.05 0.02 -0.04 2.28 2.19 3ag3T1 PRO 79 HB3 0.00 0.09 0.09 -0.04 2.02 2.17 3ag3T1 PRO 79 HG2 -0.04 0.01 0.08 -0.04 2.03 2.04 3ag3T1 PRO 79 HG3 -0.00 0.20 0.10 -0.04 2.03 2.28 3ag3T1 PRO 79 HD2 -0.09 0.06 0.23 -0.04 3.68 3.84 3ag3T1 PRO 79 HD3 -0.05 0.17 0.23 -0.04 3.65 3.96 3ag3T1 THR 80 H -0.11 0.03 -0.44 -0.55 8.28 7.21 3ag3T1 THR 80 HA 0.03 0.23 0.84 -0.75 4.39 4.73 3ag3T1 THR 80 HB -0.05 -0.00 0.08 -0.04 4.32 4.30 3ag3T1 THR 80 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 3ag3T1 GLY 81 H -0.54 0.48 -0.26 -0.55 8.43 7.57 3ag3T1 GLY 81 HA2 -2.58 0.02 0.10 -0.51 4.01 1.04 3ag3T1 GLY 81 HA3 -0.75 0.23 0.78 -0.51 4.01 3.75 3ag3T1 TYR 82 H -0.24 0.12 0.14 -0.55 8.29 7.75 3ag3T1 TYR 82 HA -0.12 -0.01 0.61 -0.75 4.56 4.29 3ag3T1 TYR 82 HB2 -0.08 -0.05 0.08 -0.04 3.06 2.97 3ag3T1 TYR 82 HB3 -0.05 0.19 0.00 -0.04 2.98 3.09 3ag3T1 TYR 82 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.03 3ag3T1 TYR 82 HE2 0.08 0.01 -0.17 -0.04 6.85 6.73 3ag3T1 GLU 83 H 0.12 0.13 0.17 -0.55 8.60 8.48 3ag3T1 GLU 83 HA 0.03 0.09 0.60 -0.75 4.29 4.25 3ag3T1 GLU 83 HB2 0.14 0.05 0.06 -0.04 2.09 2.30 3ag3T1 GLU 83 HB3 0.09 -0.07 0.02 -0.04 1.99 1.99 3ag3T1 GLU 83 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 3ag3T1 GLU 83 HG3 0.08 0.02 0.09 -0.04 2.34 2.48 3ag3T1 LYS 84 H 0.04 0.00 0.04 -0.55 8.42 7.94 3ag3T1 LYS 84 HA 0.02 0.14 -0.08 -0.75 4.32 3.64 3ag3T1 LYS 84 HB2 0.02 -0.00 0.07 -0.04 1.87 1.91 3ag3T1 LYS 84 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 3ag3T1 LYS 84 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 3ag3T1 LYS 84 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 3ag3T1 LYS 84 HD2 0.03 0.00 0.19 -0.04 1.69 1.87 3ag3T1 LYS 84 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 3ag3T1 LYS 84 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 3ag3T1 LYS 84 HE3 0.01 0.08 0.02 -0.04 2.99 3.05