============================================================================= 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 0.900 107.754 319.052 209.360 -99.200 -91.000 TRP 15 1.040 102.194 327.257 210.867 -99.200 -91.000 TRP6 15 1.020 101.685 326.670 208.574 -99.200 -91.000 PHE 17 1.000 112.119 331.204 209.066 -99.200 -91.000 PHE 20 1.000 105.732 338.904 208.361 -99.200 -91.000 TRP 35 1.040 100.086 345.112 189.635 -99.200 -91.000 TRP6 35 1.020 98.240 344.413 188.256 -99.200 -91.000 HIS 37 0.900 104.718 339.154 181.932 -99.200 -91.000 HIS 40 0.900 94.922 349.419 179.088 -99.200 -91.000 PHE 46 1.000 81.168 343.069 166.474 -99.200 -91.000 TYR 49 0.840 83.074 334.623 165.345 -99.200 -91.000 HIS 50 0.900 74.532 335.129 164.133 -99.200 -91.000 HIS 51 0.900 80.517 331.610 168.994 -99.200 -91.000 PHE 59 1.000 72.858 341.811 179.907 -99.200 -91.000 TRP 61 1.040 72.812 346.191 183.843 -99.200 -91.000 TRP6 61 1.020 72.626 343.902 184.440 -99.200 -91.000 HIS 66 0.900 75.548 349.617 176.923 -99.200 -91.000 PHE 68 1.000 75.997 344.836 187.836 -99.200 -91.000 PHE 69 1.000 80.968 344.383 187.699 -99.200 -91.000 HIS 70 0.900 80.120 348.100 177.538 -99.200 -91.000 TYR 81 0.840 85.478 346.293 169.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag3G1 ALA 1 HA -0.01 -0.01 0.15 -0.75 4.34 3.71 3ag3G1 ALA 1 HB3 -0.00 -0.04 0.06 -0.04 1.41 1.38 3ag3G1 SER 2 H -0.01 0.07 0.09 -0.55 8.46 8.06 3ag3G1 SER 2 HA -0.02 0.17 0.59 -0.75 4.49 4.48 3ag3G1 SER 2 HB2 -0.03 -0.00 -0.06 -0.04 3.95 3.82 3ag3G1 SER 2 HB3 -0.03 -0.03 -0.04 -0.04 3.93 3.80 3ag3G1 ALA 3 H -0.01 0.08 -0.03 -0.55 8.40 7.89 3ag3G1 ALA 3 HA -0.01 0.06 0.37 -0.75 4.34 4.01 3ag3G1 ALA 3 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 3ag3G1 ALA 4 H -0.03 0.08 -0.01 -0.55 8.40 7.90 3ag3G1 ALA 4 HA -0.02 0.04 0.19 -0.75 4.34 3.80 3ag3G1 ALA 4 HB3 -0.02 0.04 0.27 -0.04 1.41 1.66 3ag3G1 LYS 5 H -0.04 -0.12 0.08 -0.55 8.42 7.79 3ag3G1 LYS 5 HA -0.06 0.17 0.64 -0.75 4.32 4.32 3ag3G1 LYS 5 HB2 -0.11 -0.04 0.15 -0.04 1.87 1.83 3ag3G1 LYS 5 HB3 -0.14 0.01 0.13 -0.04 1.79 1.75 3ag3G1 LYS 5 HG2 -0.06 0.09 -0.21 -0.04 1.46 1.23 3ag3G1 LYS 5 HG3 -0.07 -0.04 -0.09 -0.04 1.46 1.23 3ag3G1 LYS 5 HD2 -0.10 -0.00 -0.04 -0.04 1.69 1.50 3ag3G1 LYS 5 HD3 -0.16 -0.03 -0.02 -0.04 1.68 1.42 3ag3G1 LYS 5 HE2 -0.05 0.03 -0.07 -0.04 2.99 2.86 3ag3G1 LYS 5 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 3ag3G1 GLY 6 H -0.09 -0.03 0.12 -0.55 8.43 7.88 3ag3G1 GLY 6 HA2 -0.01 0.19 0.81 -0.51 4.01 4.49 3ag3G1 GLY 6 HA3 -0.03 0.06 0.11 -0.51 4.01 3.64 3ag3G1 ASP 7 H -0.12 0.02 0.15 -0.55 8.40 7.90 3ag3G1 ASP 7 HA -0.05 0.04 0.26 -0.75 4.63 4.13 3ag3G1 ASP 7 HB2 -0.18 0.03 0.15 -0.04 2.71 2.67 3ag3G1 ASP 7 HB3 -0.24 -0.01 0.17 -0.04 2.70 2.58 3ag3G1 HIS 8 H -0.27 0.09 0.16 -0.55 8.41 7.85 3ag3G1 HIS 8 HA -0.04 -0.07 0.35 -0.75 4.63 4.12 3ag3G1 HIS 8 HB2 -0.03 0.13 -0.03 -0.04 3.26 3.29 3ag3G1 HIS 8 HB3 -0.02 0.01 0.12 -0.04 3.20 3.27 3ag3G1 HIS 8 HD2 -0.00 -0.00 0.04 -0.04 6.97 6.96 3ag3G1 HIS 8 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.62 3ag3G1 GLY 9 H 0.02 0.53 -0.01 -0.55 8.43 8.43 3ag3G1 GLY 9 HA2 0.03 0.06 0.50 -0.51 4.01 4.09 3ag3G1 GLY 9 HA3 0.01 0.00 0.28 -0.51 4.01 3.80 3ag3G1 GLY 10 H -0.03 -0.00 -0.46 -0.55 8.43 7.39 3ag3G1 GLY 10 HA2 0.02 0.16 0.15 -0.51 4.01 3.83 3ag3G1 GLY 10 HA3 0.01 0.05 0.17 -0.51 4.01 3.73 3ag3G1 GLY 12 HA2 0.15 0.07 0.26 -0.51 4.01 3.97 3ag3G1 GLY 12 HA3 0.09 -0.04 0.17 -0.51 4.01 3.73 3ag3G1 ALA 13 H 0.10 0.17 0.15 -0.55 8.40 8.27 3ag3G1 ALA 13 HA 0.18 0.10 0.24 -0.75 4.34 4.11 3ag3G1 ALA 13 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 3ag3G1 ARG 14 H 0.08 0.10 -0.08 -0.55 8.46 8.01 3ag3G1 ARG 14 HA 0.09 0.07 0.39 -0.75 4.34 4.13 3ag3G1 ARG 14 HB2 0.05 0.01 0.11 -0.04 1.90 2.03 3ag3G1 ARG 14 HB3 0.06 0.04 0.05 -0.04 1.80 1.91 3ag3G1 ARG 14 HG2 0.08 0.01 -0.10 -0.04 1.67 1.62 3ag3G1 ARG 14 HG3 0.05 -0.00 0.07 -0.04 1.67 1.74 3ag3G1 ARG 14 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 3ag3G1 ARG 14 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 3ag3G1 THR 15 H 0.05 0.21 -0.21 -0.55 8.28 7.78 3ag3G1 THR 15 HA 0.02 0.02 0.54 -0.75 4.39 4.23 3ag3G1 THR 15 HB -0.17 0.27 0.09 -0.04 4.32 4.46 3ag3G1 THR 15 HG23 -0.55 -0.04 -0.12 -0.04 1.22 0.47 3ag3G1 TRP 16 H 0.22 0.53 -0.03 -0.55 7.97 8.14 3ag3G1 TRP 16 HA -0.02 0.04 0.48 -0.75 4.62 4.37 3ag3G1 TRP 16 HB2 -0.01 0.06 0.11 -0.04 3.23 3.34 3ag3G1 TRP 16 HB3 -0.03 -0.03 0.02 -0.04 3.23 3.15 3ag3G1 TRP 16 HD1 -0.02 0.23 -0.01 -0.04 7.22 7.38 3ag3G1 TRP 16 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.08 3ag3G1 TRP 16 HE3 -0.04 -0.05 0.05 -0.04 7.59 7.51 3ag3G1 TRP 16 HZ2 -0.04 0.01 -0.03 -0.04 7.44 7.34 3ag3G1 TRP 16 HZ3 -0.03 0.00 -0.01 -0.04 7.13 7.04 3ag3G1 TRP 16 HH2 -0.03 0.02 -0.02 -0.04 7.19 7.12 3ag3G1 ARG 17 H 0.17 0.68 -0.07 -0.55 8.46 8.68 3ag3G1 ARG 17 HA -0.00 0.03 0.61 -0.75 4.34 4.22 3ag3G1 ARG 17 HB2 0.10 0.01 0.11 -0.04 1.90 2.08 3ag3G1 ARG 17 HB3 0.12 0.10 0.13 -0.04 1.80 2.11 3ag3G1 ARG 17 HG2 0.31 -0.07 -0.02 -0.04 1.67 1.84 3ag3G1 ARG 17 HG3 0.25 -0.00 0.02 -0.04 1.67 1.90 3ag3G1 ARG 17 HD2 0.11 0.04 0.01 -0.04 3.22 3.34 3ag3G1 ARG 17 HD3 0.16 -0.01 -0.13 -0.04 3.22 3.21 3ag3G1 PHE 18 H 0.19 0.49 -0.15 -0.55 8.34 8.32 3ag3G1 PHE 18 HA 0.07 0.01 0.50 -0.75 4.62 4.44 3ag3G1 PHE 18 HB2 -0.02 0.16 0.22 -0.04 3.15 3.46 3ag3G1 PHE 18 HB3 -0.09 0.16 0.23 -0.04 3.06 3.32 3ag3G1 PHE 18 HD2 -0.02 -0.04 0.02 -0.04 7.28 7.20 3ag3G1 PHE 18 HE2 -0.02 0.01 0.00 -0.04 7.38 7.34 3ag3G1 PHE 18 HZ -0.02 0.02 0.00 -0.04 7.32 7.28 3ag3G1 LEU 19 H 0.00 0.54 -0.08 -0.55 8.37 8.28 3ag3G1 LEU 19 HA -0.04 0.02 0.48 -0.75 4.35 4.05 3ag3G1 LEU 19 HB2 -0.09 0.12 0.16 -0.04 1.64 1.78 3ag3G1 LEU 19 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.47 3ag3G1 LEU 19 HG -0.41 0.12 0.09 -0.04 1.64 1.39 3ag3G1 LEU 19 HD13 -1.16 -0.02 -0.03 -0.04 0.93 -0.32 3ag3G1 LEU 19 HD23 -0.27 -0.02 0.01 -0.04 0.89 0.57 3ag3G1 THR 20 H 0.03 0.50 -0.23 -0.55 8.28 8.02 3ag3G1 THR 20 HA -0.03 -0.02 0.47 -0.75 4.39 4.05 3ag3G1 THR 20 HB -0.42 0.11 0.26 -0.04 4.32 4.23 3ag3G1 THR 20 HG23 -0.39 -0.02 -0.05 -0.04 1.22 0.72 3ag3G1 PHE 21 H 0.01 0.67 0.02 -0.55 8.34 8.49 3ag3G1 PHE 21 HA 0.04 0.08 0.72 -0.75 4.62 4.70 3ag3G1 PHE 21 HB2 0.03 0.08 0.12 -0.04 3.15 3.34 3ag3G1 PHE 21 HB3 0.01 -0.01 0.06 -0.04 3.06 3.08 3ag3G1 PHE 21 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 3ag3G1 PHE 21 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 3ag3G1 PHE 21 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.28 3ag3G1 GLY 22 H 0.21 0.44 -0.13 -0.55 8.43 8.41 3ag3G1 GLY 22 HA2 0.15 0.10 0.62 -0.51 4.01 4.37 3ag3G1 GLY 22 HA3 0.26 0.04 0.32 -0.51 4.01 4.12 3ag3G1 LEU 23 H 0.07 0.30 0.03 -0.55 8.37 8.22 3ag3G1 LEU 23 HA 0.03 0.20 0.87 -0.75 4.35 4.70 3ag3G1 LEU 23 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.53 3ag3G1 LEU 23 HB3 -0.01 0.11 0.19 -0.04 1.64 1.89 3ag3G1 LEU 23 HG 0.00 0.01 -0.38 -0.04 1.64 1.22 3ag3G1 LEU 23 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 3ag3G1 LEU 23 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 3ag3G1 ALA 24 H 0.03 0.59 0.29 -0.55 8.40 8.76 3ag3G1 ALA 24 HA 0.02 0.03 0.39 -0.75 4.34 4.02 3ag3G1 ALA 24 HB3 0.02 0.03 0.20 -0.04 1.41 1.61 3ag3G1 LEU 25 H 0.04 0.68 0.16 -0.55 8.37 8.70 3ag3G1 LEU 25 HA 0.03 -0.00 0.42 -0.75 4.35 4.04 3ag3G1 LEU 25 HB2 0.14 0.12 0.17 -0.04 1.64 2.03 3ag3G1 LEU 25 HB3 0.10 -0.05 0.06 -0.04 1.64 1.71 3ag3G1 LEU 25 HG -0.03 0.08 0.05 -0.04 1.64 1.70 3ag3G1 LEU 25 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.01 3ag3G1 LEU 25 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 3ag3G1 PRO 26 HA 0.03 0.01 0.47 -0.51 4.44 4.44 3ag3G1 PRO 26 HB2 0.03 0.10 -0.13 -0.04 2.28 2.24 3ag3G1 PRO 26 HB3 0.03 0.00 -0.02 -0.04 2.02 1.99 3ag3G1 PRO 26 HG2 0.07 0.17 -0.24 -0.04 2.03 1.99 3ag3G1 PRO 26 HG3 0.06 0.02 0.01 -0.04 2.03 2.07 3ag3G1 PRO 26 HD2 0.07 -0.13 -0.70 -0.04 3.68 2.87 3ag3G1 PRO 26 HD3 0.11 0.19 -0.07 -0.04 3.65 3.84 3ag3G1 SER 27 H 0.02 0.57 -0.27 -0.55 8.46 8.24 3ag3G1 SER 27 HA -0.01 -0.01 0.59 -0.75 4.49 4.31 3ag3G1 SER 27 HB2 0.00 0.15 0.17 -0.04 3.95 4.23 3ag3G1 SER 27 HB3 -0.01 -0.09 0.00 -0.04 3.93 3.79 3ag3G1 VAL 28 H 0.00 0.49 -0.09 -0.55 8.24 8.09 3ag3G1 VAL 28 HA -0.03 0.01 0.46 -0.75 4.13 3.81 3ag3G1 VAL 28 HB 0.01 0.13 0.20 -0.04 2.12 2.42 3ag3G1 VAL 28 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.80 3ag3G1 VAL 28 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 3ag3G1 ALA 29 H 0.01 0.66 -0.06 -0.55 8.40 8.46 3ag3G1 ALA 29 HA -0.00 -0.00 0.48 -0.75 4.34 4.06 3ag3G1 ALA 29 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 3ag3G1 LEU 30 H -0.01 0.66 -0.07 -0.55 8.37 8.39 3ag3G1 LEU 30 HA -0.03 -0.00 0.40 -0.75 4.35 3.97 3ag3G1 LEU 30 HB2 -0.02 0.13 0.20 -0.04 1.64 1.91 3ag3G1 LEU 30 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.53 3ag3G1 LEU 30 HG -0.00 0.14 0.07 -0.04 1.64 1.80 3ag3G1 LEU 30 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3ag3G1 LEU 30 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3ag3G1 CYS 31 H -0.06 0.66 -0.08 -0.55 8.50 8.47 3ag3G1 CYS 31 HA -0.11 -0.00 0.46 -0.75 4.58 4.18 3ag3G1 CYS 31 HB2 -0.10 0.08 0.12 -0.04 2.97 3.03 3ag3G1 CYS 31 HB3 -0.13 -0.06 0.04 -0.04 2.97 2.78 3ag3G1 THR 32 H -0.11 0.58 -0.27 -0.55 8.28 7.93 3ag3G1 THR 32 HA -0.43 -0.02 0.41 -0.75 4.39 3.59 3ag3G1 THR 32 HB -0.05 0.10 0.19 -0.04 4.32 4.52 3ag3G1 THR 32 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 3ag3G1 LEU 33 H -0.07 0.55 -0.09 -0.55 8.37 8.21 3ag3G1 LEU 33 HA 0.01 0.02 0.41 -0.75 4.35 4.03 3ag3G1 LEU 33 HB2 -0.02 0.06 0.16 -0.04 1.64 1.80 3ag3G1 LEU 33 HB3 -0.05 0.13 0.21 -0.04 1.64 1.89 3ag3G1 LEU 33 HG -0.01 -0.04 0.00 -0.04 1.64 1.56 3ag3G1 LEU 33 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3ag3G1 LEU 33 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3ag3G1 ASN 34 H -0.12 0.68 0.02 -0.55 8.53 8.56 3ag3G1 ASN 34 HA -0.25 -0.02 0.37 -0.75 4.76 4.10 3ag3G1 ASN 34 HB2 -0.11 -0.03 0.10 -0.04 2.88 2.81 3ag3G1 ASN 34 HB3 -0.15 0.05 0.17 -0.04 2.79 2.81 3ag3G1 ASN 34 HD21 0.24 -0.02 -0.01 -0.04 7.03 7.20 3ag3G1 ASN 34 HD22 -0.20 -0.01 0.04 -0.04 7.74 7.54 3ag3G1 SER 35 H -0.31 0.75 -0.18 -0.55 8.46 8.17 3ag3G1 SER 35 HA -0.24 -0.00 0.46 -0.75 4.49 3.96 3ag3G1 SER 35 HB2 -1.13 0.09 0.14 -0.04 3.95 3.00 3ag3G1 SER 35 HB3 -0.93 -0.09 -0.01 -0.04 3.93 2.85 3ag3G1 TRP 36 H -0.10 0.62 -0.14 -0.55 7.97 7.80 3ag3G1 TRP 36 HA -0.03 -0.03 0.28 -0.75 4.62 4.10 3ag3G1 TRP 36 HB2 -0.03 0.09 0.19 -0.04 3.23 3.44 3ag3G1 TRP 36 HB3 -0.02 -0.08 0.17 -0.04 3.23 3.26 3ag3G1 TRP 36 HD1 -0.01 -0.03 0.01 -0.04 7.22 7.15 3ag3G1 TRP 36 HE1 -0.01 -0.04 0.00 -0.04 10.20 10.11 3ag3G1 TRP 36 HE3 -0.01 0.08 -0.26 -0.04 7.59 7.36 3ag3G1 TRP 36 HZ2 -0.01 -0.03 -0.02 -0.04 7.44 7.35 3ag3G1 TRP 36 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.06 3ag3G1 TRP 36 HH2 0.00 -0.02 -0.03 -0.04 7.19 7.11 3ag3G1 LEU 37 H 0.13 0.46 -0.12 -0.55 8.37 8.29 3ag3G1 LEU 37 HA 0.07 0.01 0.66 -0.75 4.35 4.33 3ag3G1 LEU 37 HB2 -0.00 0.06 -0.31 -0.04 1.64 1.35 3ag3G1 LEU 37 HB3 -0.17 0.26 -0.08 -0.04 1.64 1.61 3ag3G1 LEU 37 HG 0.04 -0.07 -0.03 -0.04 1.64 1.54 3ag3G1 LEU 37 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 3ag3G1 LEU 37 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.62 3ag3G1 HIS 38 H -0.21 0.60 0.14 -0.55 8.41 8.39 3ag3G1 HIS 38 HA 0.05 0.20 1.01 -0.75 4.63 5.14 3ag3G1 HIS 38 HB2 0.03 -0.02 0.24 -0.04 3.26 3.47 3ag3G1 HIS 38 HB3 0.04 -0.04 0.25 -0.04 3.20 3.41 3ag3G1 HIS 38 HD2 -0.01 -0.06 0.02 -0.04 6.97 6.88 3ag3G1 HIS 38 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.63 3ag3G1 SER 39 H 0.18 -0.12 -0.32 -0.55 8.46 7.65 3ag3G1 SER 39 HA 0.23 0.13 0.67 -0.75 4.49 4.77 3ag3G1 SER 39 HB2 0.10 -0.23 0.15 -0.04 3.95 3.94 3ag3G1 SER 39 HB3 0.50 0.05 0.06 -0.04 3.93 4.49 3ag3G1 GLY 40 H 0.01 0.01 0.01 -0.55 8.43 7.91 3ag3G1 GLY 40 HA2 -0.13 -0.11 0.37 -0.51 4.01 3.63 3ag3G1 GLY 40 HA3 0.00 0.16 0.33 -0.51 4.01 3.98 3ag3G1 HIS 41 H -0.23 0.02 0.09 -0.55 8.41 7.75 3ag3G1 HIS 41 HA 0.03 0.00 0.27 -0.75 4.63 4.18 3ag3G1 HIS 41 HB2 0.00 -0.02 0.09 -0.04 3.26 3.29 3ag3G1 HIS 41 HB3 0.00 0.10 0.03 -0.04 3.20 3.30 3ag3G1 HIS 41 HD2 -0.01 0.01 0.02 -0.04 6.97 6.94 3ag3G1 HIS 41 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.68 3ag3G1 ARG 42 H 0.11 0.08 0.16 -0.55 8.46 8.25 3ag3G1 ARG 42 HA 0.06 0.17 0.92 -0.75 4.34 4.74 3ag3G1 ARG 42 HB2 0.06 -0.04 0.09 -0.04 1.90 1.98 3ag3G1 ARG 42 HB3 0.04 0.02 0.01 -0.04 1.80 1.84 3ag3G1 ARG 42 HG2 0.04 -0.03 0.06 -0.04 1.67 1.70 3ag3G1 ARG 42 HG3 0.06 0.18 -0.02 -0.04 1.67 1.85 3ag3G1 ARG 42 HD2 0.05 -0.03 0.02 -0.04 3.22 3.21 3ag3G1 ARG 42 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 3ag3G1 GLU 43 H 0.03 0.11 0.11 -0.55 8.60 8.30 3ag3G1 GLU 43 HA 0.01 0.00 0.31 -0.75 4.29 3.86 3ag3G1 GLU 43 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 3ag3G1 GLU 43 HB3 0.02 0.01 0.10 -0.04 1.99 2.08 3ag3G1 GLU 43 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 3ag3G1 GLU 43 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 3ag3G1 ARG 44 H -0.03 0.06 0.20 -0.55 8.46 8.14 3ag3G1 ARG 44 HA 0.03 0.09 0.43 -0.75 4.34 4.13 3ag3G1 ARG 44 HB2 -0.02 0.05 0.17 -0.04 1.90 2.06 3ag3G1 ARG 44 HB3 -0.09 -0.03 0.20 -0.04 1.80 1.84 3ag3G1 ARG 44 HG2 -0.17 -0.14 0.01 -0.04 1.67 1.32 3ag3G1 ARG 44 HG3 -0.22 0.15 -0.26 -0.04 1.67 1.30 3ag3G1 ARG 44 HD2 -0.63 0.17 0.12 -0.04 3.22 2.85 3ag3G1 ARG 44 HD3 -0.29 -0.05 0.12 -0.04 3.22 2.95 3ag3G1 PRO 45 HA 0.07 0.03 0.41 -0.51 4.44 4.44 3ag3G1 PRO 45 HB2 0.10 0.09 0.03 -0.04 2.28 2.47 3ag3G1 PRO 45 HB3 0.08 -0.01 0.10 -0.04 2.02 2.15 3ag3G1 PRO 45 HG2 0.16 0.06 0.05 -0.04 2.03 2.26 3ag3G1 PRO 45 HG3 0.10 -0.00 0.09 -0.04 2.03 2.18 3ag3G1 PRO 45 HD2 0.19 0.10 0.18 -0.04 3.68 4.11 3ag3G1 PRO 45 HD3 0.09 0.10 0.22 -0.04 3.65 4.02 3ag3G1 ALA 46 H 0.08 0.04 0.15 -0.55 8.40 8.13 3ag3G1 ALA 46 HA 0.15 0.02 0.39 -0.75 4.34 4.14 3ag3G1 ALA 46 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 3ag3G1 PHE 47 H 0.33 0.06 0.19 -0.55 8.34 8.36 3ag3G1 PHE 47 HA 0.02 0.13 0.57 -0.75 4.62 4.59 3ag3G1 PHE 47 HB2 0.02 0.01 0.11 -0.04 3.15 3.24 3ag3G1 PHE 47 HB3 0.05 -0.04 0.15 -0.04 3.06 3.18 3ag3G1 PHE 47 HD2 -0.17 0.01 -0.10 -0.04 7.28 6.97 3ag3G1 PHE 47 HE2 -0.12 0.05 -0.21 -0.04 7.38 7.05 3ag3G1 PHE 47 HZ -0.12 0.32 -0.18 -0.04 7.32 7.30 3ag3G1 ILE 48 H -0.68 0.30 0.16 -0.55 8.25 7.48 3ag3G1 ILE 48 HA -0.51 0.20 0.69 -0.75 4.18 3.80 3ag3G1 ILE 48 HB -0.60 -0.03 0.12 -0.04 1.89 1.34 3ag3G1 ILE 48 HG12 -0.21 0.03 -0.05 -0.04 1.49 1.21 3ag3G1 ILE 48 HG13 -0.15 0.05 -0.58 -0.04 1.21 0.49 3ag3G1 ILE 48 HG23 -0.93 -0.03 -0.13 -0.04 0.93 -0.20 3ag3G1 ILE 48 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.70 3ag3G1 PRO 49 HA -0.54 0.19 0.42 -0.51 4.44 4.01 3ag3G1 PRO 49 HB2 -0.17 0.02 0.17 -0.04 2.28 2.25 3ag3G1 PRO 49 HB3 0.03 0.15 0.06 -0.04 2.02 2.22 3ag3G1 PRO 49 HG2 -0.17 -0.02 0.04 -0.04 2.03 1.84 3ag3G1 PRO 49 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 3ag3G1 PRO 49 HD2 -0.35 0.06 0.10 -0.04 3.68 3.44 3ag3G1 PRO 49 HD3 -0.39 0.16 0.01 -0.04 3.65 3.39 3ag3G1 TYR 50 H -0.40 0.50 -0.14 -0.55 8.29 7.71 3ag3G1 TYR 50 HA -0.06 -0.02 0.35 -0.75 4.56 4.08 3ag3G1 TYR 50 HB2 -0.26 0.08 0.14 -0.04 3.06 2.98 3ag3G1 TYR 50 HB3 -0.14 -0.15 0.00 -0.04 2.98 2.64 3ag3G1 TYR 50 HD2 -0.01 0.01 0.05 -0.04 7.15 7.16 3ag3G1 TYR 50 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 3ag3G1 HIS 51 H 0.28 0.08 0.20 -0.55 8.41 8.42 3ag3G1 HIS 51 HA 0.05 0.22 0.40 -0.75 4.63 4.54 3ag3G1 HIS 51 HB2 0.11 -0.07 0.13 -0.04 3.26 3.39 3ag3G1 HIS 51 HB3 0.06 0.01 0.10 -0.04 3.20 3.32 3ag3G1 HIS 51 HD2 0.05 -0.08 0.07 -0.04 6.97 6.97 3ag3G1 HIS 51 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 3ag3G1 HIS 52 H 0.38 -0.01 -0.22 -0.55 8.41 8.01 3ag3G1 HIS 52 HA 0.05 0.17 0.62 -0.75 4.63 4.71 3ag3G1 HIS 52 HB2 0.01 0.01 0.12 -0.04 3.26 3.36 3ag3G1 HIS 52 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 3ag3G1 HIS 52 HD2 -0.05 0.00 -0.06 -0.04 6.97 6.81 3ag3G1 HIS 52 HE1 -0.72 0.00 -0.01 -0.04 7.75 6.98 3ag3G1 LEU 53 H -0.14 0.33 -0.46 -0.55 8.37 7.55 3ag3G1 LEU 53 HA -0.09 0.13 0.83 -0.75 4.35 4.46 3ag3G1 LEU 53 HB2 -0.13 0.13 -0.03 -0.04 1.64 1.58 3ag3G1 LEU 53 HB3 -0.09 -0.05 0.09 -0.04 1.64 1.56 3ag3G1 LEU 53 HG -1.02 -0.16 -0.23 -0.04 1.64 0.18 3ag3G1 LEU 53 HD13 -0.13 0.01 -0.00 -0.04 0.93 0.77 3ag3G1 LEU 53 HD23 -0.17 0.06 -0.07 -0.04 0.89 0.67 3ag3G1 ARG 54 H 0.01 0.09 0.09 -0.55 8.46 8.10 3ag3G1 ARG 54 HA 0.06 -0.01 0.27 -0.75 4.34 3.90 3ag3G1 ARG 54 HB2 0.02 0.15 -0.38 -0.04 1.90 1.64 3ag3G1 ARG 54 HB3 0.03 -0.05 0.13 -0.04 1.80 1.88 3ag3G1 ARG 54 HG2 0.08 0.03 -0.55 -0.04 1.67 1.19 3ag3G1 ARG 54 HG3 0.05 0.02 -0.06 -0.04 1.67 1.65 3ag3G1 ARG 54 HD2 0.07 0.09 -0.06 -0.04 3.22 3.27 3ag3G1 ARG 54 HD3 0.04 -0.15 -0.03 -0.04 3.22 3.04 3ag3G1 ILE 55 H 0.03 -0.02 -0.17 -0.55 8.25 7.54 3ag3G1 ILE 55 HA 0.00 0.16 0.09 -0.75 4.18 3.68 3ag3G1 ILE 55 HB 0.03 -0.07 0.04 -0.04 1.89 1.85 3ag3G1 ILE 55 HG12 0.02 -0.05 -0.31 -0.04 1.49 1.11 3ag3G1 ILE 55 HG13 0.03 -0.03 -0.07 -0.04 1.21 1.11 3ag3G1 ILE 55 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.67 3ag3G1 ILE 55 HD13 0.04 0.03 -0.09 -0.04 0.88 0.82 3ag3G1 ARG 56 H -0.04 0.24 0.06 -0.55 8.46 8.17 3ag3G1 ARG 56 HA -0.21 0.13 0.61 -0.75 4.34 4.11 3ag3G1 ARG 56 HB2 -0.07 -0.01 0.17 -0.04 1.90 1.95 3ag3G1 ARG 56 HB3 -0.16 -0.02 0.02 -0.04 1.80 1.61 3ag3G1 ARG 56 HG2 -0.05 0.13 -0.75 -0.04 1.67 0.95 3ag3G1 ARG 56 HG3 -0.06 -0.04 -0.03 -0.04 1.67 1.50 3ag3G1 ARG 56 HD2 -0.22 -0.02 0.05 -0.04 3.22 2.99 3ag3G1 ARG 56 HD3 -0.30 0.09 0.13 -0.04 3.22 3.09 3ag3G1 THR 57 H -0.13 0.13 0.03 -0.55 8.28 7.76 3ag3G1 THR 57 HA -0.06 0.24 1.01 -0.75 4.39 4.83 3ag3G1 THR 57 HB -0.04 0.00 0.10 -0.04 4.32 4.34 3ag3G1 THR 57 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 3ag3G1 LYS 58 H -0.21 0.16 0.10 -0.55 8.42 7.91 3ag3G1 LYS 58 HA -0.12 0.17 0.56 -0.75 4.32 4.18 3ag3G1 LYS 58 HB2 -0.09 0.03 -0.11 -0.04 1.87 1.66 3ag3G1 LYS 58 HB3 -0.14 -0.09 -0.06 -0.04 1.79 1.46 3ag3G1 LYS 58 HG2 -0.12 0.23 -0.12 -0.04 1.46 1.41 3ag3G1 LYS 58 HG3 -0.09 0.00 0.07 -0.04 1.46 1.41 3ag3G1 LYS 58 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 3ag3G1 LYS 58 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.48 3ag3G1 LYS 58 HE2 -0.05 0.04 -0.01 -0.04 2.99 2.93 3ag3G1 LYS 58 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3ag3G1 PRO 59 HA -0.31 0.17 0.49 -0.51 4.44 4.28 3ag3G1 PRO 59 HB2 -0.14 0.04 -0.06 -0.04 2.28 2.08 3ag3G1 PRO 59 HB3 -0.13 0.02 0.13 -0.04 2.02 2.00 3ag3G1 PRO 59 HG2 -0.08 0.01 0.04 -0.04 2.03 1.96 3ag3G1 PRO 59 HG3 -0.10 0.04 0.04 -0.04 2.03 1.96 3ag3G1 PRO 59 HD2 -0.11 0.07 0.16 -0.04 3.68 3.77 3ag3G1 PRO 59 HD3 -0.11 0.12 0.12 -0.04 3.65 3.75 3ag3G1 PHE 60 H -0.41 0.55 0.31 -0.55 8.34 8.24 3ag3G1 PHE 60 HA -0.53 0.06 0.48 -0.75 4.62 3.88 3ag3G1 PHE 60 HB2 -1.07 -0.05 -0.05 -0.04 3.15 1.94 3ag3G1 PHE 60 HB3 -2.63 -0.08 -0.01 -0.04 3.06 0.29 3ag3G1 PHE 60 HD2 -0.28 -0.07 -0.20 -0.04 7.28 6.69 3ag3G1 PHE 60 HE2 0.03 0.00 -0.13 -0.04 7.38 7.25 3ag3G1 PHE 60 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 3ag3G1 SER 61 H -0.44 0.10 0.10 -0.55 8.46 7.68 3ag3G1 SER 61 HA -0.05 0.15 0.18 -0.75 4.49 4.02 3ag3G1 SER 61 HB2 0.33 -0.04 0.11 -0.04 3.95 4.30 3ag3G1 SER 61 HB3 0.17 -0.00 0.20 -0.04 3.93 4.26 3ag3G1 TRP 62 H -0.61 0.34 -0.59 -0.55 7.97 6.56 3ag3G1 TRP 62 HA 0.02 0.15 0.52 -0.75 4.62 4.56 3ag3G1 TRP 62 HB2 -0.06 -0.04 0.10 -0.04 3.23 3.18 3ag3G1 TRP 62 HB3 0.04 0.10 -0.06 -0.04 3.23 3.27 3ag3G1 TRP 62 HD1 -0.13 -0.05 -0.32 -0.04 7.22 6.68 3ag3G1 TRP 62 HE1 -0.25 0.37 -0.25 -0.04 10.20 10.04 3ag3G1 TRP 62 HE3 0.16 0.11 -0.28 -0.04 7.59 7.54 3ag3G1 TRP 62 HZ2 -0.63 -0.15 0.01 -0.04 7.44 6.63 3ag3G1 TRP 62 HZ3 0.11 0.04 -0.02 -0.04 7.13 7.23 3ag3G1 TRP 62 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 3ag3G1 GLY 63 H 0.18 0.13 0.13 -0.55 8.43 8.32 3ag3G1 GLY 63 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 3ag3G1 GLY 63 HA3 0.10 -0.00 0.34 -0.51 4.01 3.94 3ag3G1 ASP 64 H 0.00 0.08 0.19 -0.55 8.40 8.12 3ag3G1 ASP 64 HA -0.01 0.23 0.69 -0.75 4.63 4.79 3ag3G1 ASP 64 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 3ag3G1 ASP 64 HB3 -0.01 0.01 0.07 -0.04 2.70 2.74 3ag3G1 GLY 65 H -0.08 0.41 -0.13 -0.55 8.43 8.09 3ag3G1 GLY 65 HA2 -0.17 0.30 0.38 -0.51 4.01 4.01 3ag3G1 GLY 65 HA3 -0.08 0.15 0.53 -0.51 4.01 4.10 3ag3G1 ASN 66 H 0.12 -0.09 -0.33 -0.55 8.53 7.68 3ag3G1 ASN 66 HA 0.05 0.27 0.86 -0.75 4.76 5.18 3ag3G1 ASN 66 HB2 -0.02 0.08 -0.16 -0.04 2.88 2.74 3ag3G1 ASN 66 HB3 0.01 -0.04 -0.08 -0.04 2.79 2.63 3ag3G1 ASN 66 HD21 -0.10 -0.05 0.05 -0.04 7.03 6.89 3ag3G1 ASN 66 HD22 -0.11 -0.02 -0.01 -0.04 7.74 7.56 3ag3G1 HIS 67 H 0.23 0.00 0.04 -0.55 8.41 8.14 3ag3G1 HIS 67 HA -0.05 0.19 0.89 -0.75 4.63 4.91 3ag3G1 HIS 67 HB2 0.03 -0.11 0.09 -0.04 3.26 3.23 3ag3G1 HIS 67 HB3 -0.08 0.13 -0.02 -0.04 3.20 3.19 3ag3G1 HIS 67 HD2 -1.09 0.03 -0.02 -0.04 6.97 5.85 3ag3G1 HIS 67 HE1 -0.08 0.02 -0.05 -0.04 7.75 7.60 3ag3G1 THR 68 H 0.12 0.15 0.05 -0.55 8.28 8.06 3ag3G1 THR 68 HA -0.50 0.13 0.38 -0.75 4.39 3.65 3ag3G1 THR 68 HB 0.03 -0.07 0.09 -0.04 4.32 4.32 3ag3G1 THR 68 HG23 0.14 0.04 -0.00 -0.04 1.22 1.35 3ag3G1 PHE 69 H 0.06 0.14 0.11 -0.55 8.34 8.09 3ag3G1 PHE 69 HA -0.73 0.12 0.16 -0.75 4.62 3.41 3ag3G1 PHE 69 HB2 -0.78 -0.01 0.12 -0.04 3.15 2.43 3ag3G1 PHE 69 HB3 -0.93 0.00 0.04 -0.04 3.06 2.14 3ag3G1 PHE 69 HD2 -3.04 -0.01 -0.09 -0.04 7.28 4.10 3ag3G1 PHE 69 HE2 -0.61 0.01 -0.02 -0.04 7.38 6.72 3ag3G1 PHE 69 HZ -0.37 0.00 -0.00 -0.04 7.32 6.92 3ag3G1 PHE 70 H 0.02 0.03 -0.25 -0.55 8.34 7.58 3ag3G1 PHE 70 HA -0.02 0.23 0.75 -0.75 4.62 4.83 3ag3G1 PHE 70 HB2 0.06 -0.04 0.04 -0.04 3.15 3.16 3ag3G1 PHE 70 HB3 0.03 0.03 0.12 -0.04 3.06 3.20 3ag3G1 PHE 70 HD2 0.02 0.04 -0.00 -0.04 7.28 7.29 3ag3G1 PHE 70 HE2 0.03 0.00 -0.03 -0.04 7.38 7.34 3ag3G1 PHE 70 HZ 0.13 -0.00 -0.03 -0.04 7.32 7.37 3ag3G1 HIS 71 H 0.15 0.39 -0.54 -0.55 8.41 7.87 3ag3G1 HIS 71 HA 0.10 -0.03 0.32 -0.75 4.63 4.26 3ag3G1 HIS 71 HB2 0.14 0.01 0.02 -0.04 3.26 3.39 3ag3G1 HIS 71 HB3 0.11 0.03 0.02 -0.04 3.20 3.32 3ag3G1 HIS 71 HD2 0.15 -0.02 -0.16 -0.04 6.97 6.89 3ag3G1 HIS 71 HE1 0.01 0.30 -0.03 -0.04 7.75 7.98 3ag3G1 ASN 72 H -0.29 0.15 0.16 -0.55 8.53 8.00 3ag3G1 ASN 72 HA -0.12 0.23 0.79 -0.75 4.76 4.91 3ag3G1 ASN 72 HB2 -0.04 0.15 0.04 -0.04 2.88 3.00 3ag3G1 ASN 72 HB3 -0.08 -0.06 0.20 -0.04 2.79 2.81 3ag3G1 ASN 72 HD21 -0.10 0.01 -0.01 -0.04 7.03 6.89 3ag3G1 ASN 72 HD22 -0.04 0.06 0.01 -0.04 7.74 7.72 3ag3G1 PRO 73 HA 0.01 0.12 0.24 -0.51 4.44 4.30 3ag3G1 PRO 73 HB2 0.05 0.05 -0.03 -0.04 2.28 2.31 3ag3G1 PRO 73 HB3 0.16 0.05 0.06 -0.04 2.02 2.24 3ag3G1 PRO 73 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 3ag3G1 PRO 73 HG3 0.21 0.03 0.02 -0.04 2.03 2.25 3ag3G1 PRO 73 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 3ag3G1 PRO 73 HD3 -0.01 0.28 0.02 -0.04 3.65 3.89 3ag3G1 ARG 74 H -0.05 0.05 -0.35 -0.55 8.46 7.55 3ag3G1 ARG 74 HA -0.05 0.08 0.38 -0.75 4.34 4.00 3ag3G1 ARG 74 HB2 -0.08 -0.08 0.05 -0.04 1.90 1.75 3ag3G1 ARG 74 HB3 -0.10 0.06 -0.19 -0.04 1.80 1.53 3ag3G1 ARG 74 HG2 -0.07 0.03 0.05 -0.04 1.67 1.63 3ag3G1 ARG 74 HG3 -0.09 -0.03 0.01 -0.04 1.67 1.52 3ag3G1 ARG 74 HD2 -0.11 0.03 -0.02 -0.04 3.22 3.08 3ag3G1 ARG 74 HD3 -0.11 -0.02 -0.01 -0.04 3.22 3.04 3ag3G1 VAL 75 H -0.02 0.21 -0.13 -0.55 8.24 7.75 3ag3G1 VAL 75 HA 0.15 0.34 1.23 -0.75 4.13 5.10 3ag3G1 VAL 75 HB 0.07 0.01 0.12 -0.04 2.12 2.28 3ag3G1 VAL 75 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 3ag3G1 VAL 75 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 3ag3G1 ASN 76 H 0.02 0.44 0.04 -0.55 8.53 8.49 3ag3G1 ASN 76 HA 0.06 0.24 0.94 -0.75 4.76 5.24 3ag3G1 ASN 76 HB2 -0.20 -0.10 0.14 -0.04 2.88 2.68 3ag3G1 ASN 76 HB3 0.09 0.05 0.02 -0.04 2.79 2.90 3ag3G1 ASN 76 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.95 3ag3G1 ASN 76 HD22 0.06 0.20 -0.04 -0.04 7.74 7.91 3ag3G1 PRO 77 HA -0.31 0.00 0.36 -0.51 4.44 3.98 3ag3G1 PRO 77 HB2 -0.60 0.18 -0.19 -0.04 2.28 1.63 3ag3G1 PRO 77 HB3 -1.38 -0.06 -0.11 -0.04 2.02 0.43 3ag3G1 PRO 77 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 3ag3G1 PRO 77 HG3 -0.07 0.04 -0.01 -0.04 2.03 1.95 3ag3G1 PRO 77 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 3ag3G1 PRO 77 HD3 -0.12 0.24 -0.05 -0.04 3.65 3.67 3ag3G1 LEU 78 H -0.20 0.38 0.16 -0.55 8.37 8.16 3ag3G1 LEU 78 HA -0.09 0.17 0.73 -0.75 4.35 4.40 3ag3G1 LEU 78 HB2 -0.17 -0.01 0.08 -0.04 1.64 1.50 3ag3G1 LEU 78 HB3 -0.16 0.03 0.18 -0.04 1.64 1.65 3ag3G1 LEU 78 HG -0.14 -0.00 0.09 -0.04 1.64 1.54 3ag3G1 LEU 78 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.68 3ag3G1 LEU 78 HD23 -0.58 0.05 0.02 -0.04 0.89 0.35 3ag3G1 PRO 79 HA 0.08 0.13 0.41 -0.51 4.44 4.56 3ag3G1 PRO 79 HB2 -0.02 -0.05 -0.01 -0.04 2.28 2.16 3ag3G1 PRO 79 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 3ag3G1 PRO 79 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 3ag3G1 PRO 79 HG3 -0.01 0.25 0.09 -0.04 2.03 2.32 3ag3G1 PRO 79 HD2 -0.08 0.05 0.23 -0.04 3.68 3.83 3ag3G1 PRO 79 HD3 -0.03 0.15 0.20 -0.04 3.65 3.93 3ag3G1 THR 80 H -0.10 0.06 -0.34 -0.55 8.28 7.34 3ag3G1 THR 80 HA 0.01 0.15 0.58 -0.75 4.39 4.37 3ag3G1 THR 80 HB -0.05 -0.01 0.11 -0.04 4.32 4.34 3ag3G1 THR 80 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 3ag3G1 GLY 81 H -0.56 0.50 -0.49 -0.55 8.43 7.33 3ag3G1 GLY 81 HA2 -2.76 0.02 0.19 -0.51 4.01 0.95 3ag3G1 GLY 81 HA3 -0.83 0.19 0.82 -0.51 4.01 3.69 3ag3G1 TYR 82 H -0.31 0.11 0.11 -0.55 8.29 7.65 3ag3G1 TYR 82 HA -0.11 0.00 0.50 -0.75 4.56 4.19 3ag3G1 TYR 82 HB2 -0.08 -0.05 0.06 -0.04 3.06 2.95 3ag3G1 TYR 82 HB3 -0.04 0.16 -0.03 -0.04 2.98 3.03 3ag3G1 TYR 82 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 3ag3G1 TYR 82 HE2 0.08 0.02 -0.21 -0.04 6.85 6.70 3ag3G1 GLU 83 H 0.15 0.17 0.18 -0.55 8.60 8.55 3ag3G1 GLU 83 HA 0.03 0.04 0.39 -0.75 4.29 3.99 3ag3G1 GLU 83 HB2 0.15 0.02 0.16 -0.04 2.09 2.38 3ag3G1 GLU 83 HB3 0.10 0.09 -0.02 -0.04 1.99 2.11 3ag3G1 GLU 83 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 3ag3G1 GLU 83 HG3 0.06 0.00 0.07 -0.04 2.34 2.43 3ag3G1 LYS 84 H 0.03 0.00 0.06 -0.55 8.42 7.96 3ag3G1 LYS 84 HA 0.02 0.13 0.17 -0.75 4.32 3.89 3ag3G1 LYS 84 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 3ag3G1 LYS 84 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 3ag3G1 LYS 84 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 3ag3G1 LYS 84 HG3 0.01 0.05 0.03 -0.04 1.46 1.50 3ag3G1 LYS 84 HD2 0.02 0.00 0.26 -0.04 1.69 1.93 3ag3G1 LYS 84 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 3ag3G1 LYS 84 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.94 3ag3G1 LYS 84 HE3 -0.00 0.05 -0.00 -0.04 2.99 3.00