============================================================================= 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 82.296 306.289 209.864 -99.200 -91.000 TRP 15 1.040 87.208 297.662 210.736 -99.200 -91.000 TRP6 15 1.020 87.455 298.444 208.518 -99.200 -91.000 PHE 17 1.000 77.209 293.805 209.668 -99.200 -91.000 PHE 20 1.000 83.344 286.259 207.871 -99.200 -91.000 TRP 35 1.040 86.769 281.155 188.135 -99.200 -91.000 TRP6 35 1.020 88.528 281.450 186.553 -99.200 -91.000 HIS 37 0.900 80.986 287.539 181.577 -99.200 -91.000 HIS 40 0.900 90.925 278.007 176.772 -99.200 -91.000 PHE 46 1.000 103.307 284.925 163.216 -99.200 -91.000 TYR 49 0.840 101.372 293.546 162.801 -99.200 -91.000 HIS 50 0.900 109.609 293.090 160.643 -99.200 -91.000 HIS 51 0.900 104.333 296.180 166.323 -99.200 -91.000 PHE 59 1.000 112.991 285.094 175.813 -99.200 -91.000 TRP 61 1.040 113.394 280.584 179.357 -99.200 -91.000 TRP6 61 1.020 113.641 282.812 180.096 -99.200 -91.000 HIS 66 0.900 109.766 277.587 172.520 -99.200 -91.000 PHE 68 1.000 110.410 281.663 183.727 -99.200 -91.000 PHE 69 1.000 105.284 282.635 184.033 -99.200 -91.000 HIS 70 0.900 105.389 279.104 173.712 -99.200 -91.000 TYR 81 0.840 99.197 281.480 166.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v54T1 ALA 1 HA -0.01 -0.03 0.16 -0.75 4.34 3.71 1v54T1 ALA 1 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 1v54T1 SER 2 H -0.02 0.04 0.10 -0.55 8.46 8.04 1v54T1 SER 2 HA -0.03 0.20 0.68 -0.75 4.49 4.59 1v54T1 SER 2 HB2 -0.05 0.06 -0.13 -0.04 3.95 3.78 1v54T1 SER 2 HB3 -0.04 -0.01 -0.05 -0.04 3.93 3.79 1v54T1 ALA 3 H -0.02 0.05 0.05 -0.55 8.40 7.94 1v54T1 ALA 3 HA -0.02 0.07 0.35 -0.75 4.34 3.98 1v54T1 ALA 3 HB3 -0.03 0.05 0.15 -0.04 1.41 1.54 1v54T1 ALA 4 H -0.04 -0.23 0.24 -0.55 8.40 7.83 1v54T1 ALA 4 HA -0.03 0.06 0.20 -0.75 4.34 3.81 1v54T1 ALA 4 HB3 -0.02 0.07 0.22 -0.04 1.41 1.63 1v54T1 LYS 5 H -0.05 -0.21 0.14 -0.55 8.42 7.75 1v54T1 LYS 5 HA -0.06 0.21 0.73 -0.75 4.32 4.45 1v54T1 LYS 5 HB2 -0.10 -0.01 0.17 -0.04 1.87 1.89 1v54T1 LYS 5 HB3 -0.14 -0.01 0.16 -0.04 1.79 1.76 1v54T1 LYS 5 HG2 -0.07 0.09 -0.24 -0.04 1.46 1.19 1v54T1 LYS 5 HG3 -0.08 -0.04 -0.04 -0.04 1.46 1.26 1v54T1 LYS 5 HD2 -0.16 -0.02 -0.02 -0.04 1.69 1.44 1v54T1 LYS 5 HD3 -0.19 0.00 -0.02 -0.04 1.68 1.44 1v54T1 LYS 5 HE2 -0.07 0.03 -0.08 -0.04 2.99 2.83 1v54T1 LYS 5 HE3 -0.08 -0.00 -0.05 -0.04 2.99 2.81 1v54T1 GLY 6 H -0.08 0.03 0.09 -0.55 8.43 7.92 1v54T1 GLY 6 HA2 -0.02 0.17 0.56 -0.51 4.01 4.21 1v54T1 GLY 6 HA3 -0.03 0.09 0.27 -0.51 4.01 3.83 1v54T1 ASP 7 H -0.06 0.09 0.12 -0.55 8.40 8.01 1v54T1 ASP 7 HA -0.02 0.06 0.40 -0.75 4.63 4.32 1v54T1 ASP 7 HB2 -0.11 0.04 0.14 -0.04 2.71 2.73 1v54T1 ASP 7 HB3 -0.14 -0.05 0.10 -0.04 2.70 2.57 1v54T1 HIS 8 H -0.09 0.08 0.10 -0.55 8.41 7.95 1v54T1 HIS 8 HA -0.04 -0.05 0.37 -0.75 4.63 4.16 1v54T1 HIS 8 HB2 -0.04 0.27 -0.13 -0.04 3.26 3.32 1v54T1 HIS 8 HB3 -0.02 0.02 0.08 -0.04 3.20 3.24 1v54T1 HIS 8 HD2 0.00 -0.01 0.07 -0.04 6.97 6.99 1v54T1 HIS 8 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.67 1v54T1 GLY 9 H 0.02 0.29 -0.56 -0.55 8.43 7.63 1v54T1 GLY 9 HA2 0.04 0.10 0.48 -0.51 4.01 4.11 1v54T1 GLY 9 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 1v54T1 GLY 10 H -0.01 -0.10 -0.59 -0.55 8.43 7.19 1v54T1 GLY 10 HA2 0.01 0.13 0.13 -0.51 4.01 3.78 1v54T1 GLY 10 HA3 0.01 0.11 0.29 -0.51 4.01 3.92 1v54T1 GLY 12 HA2 0.16 0.05 0.22 -0.51 4.01 3.93 1v54T1 GLY 12 HA3 0.09 -0.01 0.14 -0.51 4.01 3.72 1v54T1 ALA 13 H 0.10 0.18 0.13 -0.55 8.40 8.28 1v54T1 ALA 13 HA 0.19 0.09 0.41 -0.75 4.34 4.28 1v54T1 ALA 13 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 1v54T1 ARG 14 H 0.08 0.13 -0.09 -0.55 8.46 8.03 1v54T1 ARG 14 HA 0.08 0.09 0.39 -0.75 4.34 4.14 1v54T1 ARG 14 HB2 0.05 0.01 0.11 -0.04 1.90 2.02 1v54T1 ARG 14 HB3 0.05 0.05 0.03 -0.04 1.80 1.89 1v54T1 ARG 14 HG2 0.04 -0.01 -0.01 -0.04 1.67 1.64 1v54T1 ARG 14 HG3 0.03 0.01 0.06 -0.04 1.67 1.72 1v54T1 ARG 14 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1v54T1 ARG 14 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 1v54T1 THR 15 H 0.05 0.21 -0.29 -0.55 8.28 7.70 1v54T1 THR 15 HA 0.05 0.04 0.46 -0.75 4.39 4.18 1v54T1 THR 15 HB -0.17 0.32 0.04 -0.04 4.32 4.47 1v54T1 THR 15 HG23 -0.51 -0.03 -0.15 -0.04 1.22 0.48 1v54T1 TRP 16 H 0.17 0.55 -0.04 -0.55 7.97 8.10 1v54T1 TRP 16 HA -0.02 0.03 0.52 -0.75 4.62 4.39 1v54T1 TRP 16 HB2 -0.02 0.07 0.13 -0.04 3.23 3.37 1v54T1 TRP 16 HB3 -0.04 -0.02 0.05 -0.04 3.23 3.18 1v54T1 TRP 16 HD1 -0.03 0.20 -0.03 -0.04 7.22 7.32 1v54T1 TRP 16 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.11 1v54T1 TRP 16 HE3 -0.05 -0.04 0.05 -0.04 7.59 7.51 1v54T1 TRP 16 HZ2 -0.06 0.02 -0.02 -0.04 7.44 7.34 1v54T1 TRP 16 HZ3 -0.04 0.00 -0.01 -0.04 7.13 7.04 1v54T1 TRP 16 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.11 1v54T1 ARG 17 H 0.15 0.50 -0.21 -0.55 8.46 8.35 1v54T1 ARG 17 HA -0.06 0.04 0.52 -0.75 4.34 4.09 1v54T1 ARG 17 HB2 0.08 0.05 0.12 -0.04 1.90 2.11 1v54T1 ARG 17 HB3 0.11 0.11 0.17 -0.04 1.80 2.15 1v54T1 ARG 17 HG2 0.15 -0.07 -0.04 -0.04 1.67 1.67 1v54T1 ARG 17 HG3 0.11 -0.01 0.03 -0.04 1.67 1.76 1v54T1 ARG 17 HD2 0.11 -0.01 0.01 -0.04 3.22 3.28 1v54T1 ARG 17 HD3 0.16 0.01 -0.08 -0.04 3.22 3.27 1v54T1 PHE 18 H 0.20 0.46 -0.16 -0.55 8.34 8.29 1v54T1 PHE 18 HA 0.06 0.01 0.41 -0.75 4.62 4.36 1v54T1 PHE 18 HB2 -0.02 0.18 0.23 -0.04 3.15 3.50 1v54T1 PHE 18 HB3 -0.08 0.16 0.22 -0.04 3.06 3.32 1v54T1 PHE 18 HD2 -0.01 -0.05 0.07 -0.04 7.28 7.25 1v54T1 PHE 18 HE2 -0.01 0.01 0.01 -0.04 7.38 7.34 1v54T1 PHE 18 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1v54T1 LEU 19 H -0.01 0.52 -0.19 -0.55 8.37 8.15 1v54T1 LEU 19 HA -0.10 0.02 0.41 -0.75 4.35 3.93 1v54T1 LEU 19 HB2 -0.10 0.11 0.16 -0.04 1.64 1.77 1v54T1 LEU 19 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.50 1v54T1 LEU 19 HG -0.41 0.11 0.05 -0.04 1.64 1.35 1v54T1 LEU 19 HD13 -0.98 -0.02 -0.05 -0.04 0.93 -0.16 1v54T1 LEU 19 HD23 -0.27 -0.02 -0.00 -0.04 0.89 0.56 1v54T1 THR 20 H 0.00 0.44 -0.27 -0.55 8.28 7.91 1v54T1 THR 20 HA -0.03 -0.03 0.48 -0.75 4.39 4.06 1v54T1 THR 20 HB -0.52 0.13 0.27 -0.04 4.32 4.15 1v54T1 THR 20 HG23 -0.37 -0.02 -0.05 -0.04 1.22 0.74 1v54T1 PHE 21 H -0.00 0.60 0.02 -0.55 8.34 8.40 1v54T1 PHE 21 HA 0.05 0.06 0.68 -0.75 4.62 4.66 1v54T1 PHE 21 HB2 0.07 0.07 0.09 -0.04 3.15 3.34 1v54T1 PHE 21 HB3 0.04 -0.01 0.05 -0.04 3.06 3.10 1v54T1 PHE 21 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 1v54T1 PHE 21 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.34 1v54T1 PHE 21 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1v54T1 GLY 22 H 0.22 0.50 -0.07 -0.55 8.43 8.54 1v54T1 GLY 22 HA2 0.16 0.13 0.72 -0.51 4.01 4.50 1v54T1 GLY 22 HA3 0.24 0.03 0.34 -0.51 4.01 4.11 1v54T1 LEU 23 H 0.06 0.24 -0.11 -0.55 8.37 8.01 1v54T1 LEU 23 HA 0.02 0.20 0.95 -0.75 4.35 4.77 1v54T1 LEU 23 HB2 -0.05 -0.01 -0.06 -0.04 1.64 1.48 1v54T1 LEU 23 HB3 -0.03 0.09 0.20 -0.04 1.64 1.86 1v54T1 LEU 23 HG -0.00 0.01 -0.27 -0.04 1.64 1.34 1v54T1 LEU 23 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1v54T1 LEU 23 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.76 1v54T1 ALA 24 H 0.03 0.57 0.28 -0.55 8.40 8.74 1v54T1 ALA 24 HA 0.02 0.03 0.44 -0.75 4.34 4.07 1v54T1 ALA 24 HB3 0.02 0.02 0.18 -0.04 1.41 1.59 1v54T1 LEU 25 H 0.07 0.71 0.20 -0.55 8.37 8.79 1v54T1 LEU 25 HA 0.06 -0.00 0.52 -0.75 4.35 4.17 1v54T1 LEU 25 HB2 0.18 0.11 0.16 -0.04 1.64 2.06 1v54T1 LEU 25 HB3 0.12 -0.04 0.04 -0.04 1.64 1.72 1v54T1 LEU 25 HG 0.06 0.15 0.11 -0.04 1.64 1.91 1v54T1 LEU 25 HD13 0.30 -0.02 -0.03 -0.04 0.93 1.15 1v54T1 LEU 25 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.89 1v54T1 PRO 26 HA 0.04 0.03 0.44 -0.51 4.44 4.44 1v54T1 PRO 26 HB2 0.03 0.13 -0.09 -0.04 2.28 2.31 1v54T1 PRO 26 HB3 0.04 -0.00 0.01 -0.04 2.02 2.02 1v54T1 PRO 26 HG2 0.08 0.13 -0.33 -0.04 2.03 1.87 1v54T1 PRO 26 HG3 0.07 0.04 -0.03 -0.04 2.03 2.06 1v54T1 PRO 26 HD2 0.07 -0.08 -0.85 -0.04 3.68 2.77 1v54T1 PRO 26 HD3 0.12 0.15 -0.14 -0.04 3.65 3.73 1v54T1 SER 27 H 0.02 0.53 -0.29 -0.55 8.46 8.17 1v54T1 SER 27 HA -0.00 0.00 0.44 -0.75 4.49 4.18 1v54T1 SER 27 HB2 0.01 0.21 0.21 -0.04 3.95 4.33 1v54T1 SER 27 HB3 -0.01 -0.09 0.01 -0.04 3.93 3.81 1v54T1 VAL 28 H 0.02 0.45 -0.10 -0.55 8.24 8.05 1v54T1 VAL 28 HA -0.02 0.01 0.49 -0.75 4.13 3.86 1v54T1 VAL 28 HB 0.03 0.12 0.19 -0.04 2.12 2.42 1v54T1 VAL 28 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1v54T1 VAL 28 HG23 0.01 0.05 0.05 -0.04 0.95 1.01 1v54T1 ALA 29 H 0.02 0.54 -0.18 -0.55 8.40 8.24 1v54T1 ALA 29 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1v54T1 ALA 29 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1v54T1 LEU 30 H -0.00 0.52 -0.17 -0.55 8.37 8.17 1v54T1 LEU 30 HA -0.01 0.04 0.51 -0.75 4.35 4.14 1v54T1 LEU 30 HB2 -0.02 0.14 0.21 -0.04 1.64 1.93 1v54T1 LEU 30 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 1v54T1 LEU 30 HG 0.00 0.09 0.06 -0.04 1.64 1.75 1v54T1 LEU 30 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1v54T1 LEU 30 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1v54T1 CYS 31 H -0.05 0.62 -0.01 -0.55 8.50 8.51 1v54T1 CYS 31 HA -0.11 0.01 0.50 -0.75 4.58 4.22 1v54T1 CYS 31 HB2 -0.07 0.10 0.14 -0.04 2.97 3.09 1v54T1 CYS 31 HB3 -0.12 -0.04 0.03 -0.04 2.97 2.80 1v54T1 THR 32 H -0.07 0.41 -0.45 -0.55 8.28 7.62 1v54T1 THR 32 HA -0.30 0.01 0.50 -0.75 4.39 3.85 1v54T1 THR 32 HB 0.02 0.15 0.12 -0.04 4.32 4.56 1v54T1 THR 32 HG23 0.20 -0.02 -0.05 -0.04 1.22 1.31 1v54T1 LEU 33 H -0.04 0.33 -0.26 -0.55 8.37 7.85 1v54T1 LEU 33 HA 0.06 0.04 0.42 -0.75 4.35 4.12 1v54T1 LEU 33 HB2 0.02 0.05 0.17 -0.04 1.64 1.84 1v54T1 LEU 33 HB3 -0.02 0.20 0.32 -0.04 1.64 2.10 1v54T1 LEU 33 HG 0.01 -0.05 0.02 -0.04 1.64 1.59 1v54T1 LEU 33 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1v54T1 LEU 33 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1v54T1 ASN 34 H -0.11 0.68 0.04 -0.55 8.53 8.60 1v54T1 ASN 34 HA -0.23 0.00 0.27 -0.75 4.76 4.05 1v54T1 ASN 34 HB2 -0.16 -0.00 0.10 -0.04 2.88 2.77 1v54T1 ASN 34 HB3 -0.19 0.03 0.17 -0.04 2.79 2.76 1v54T1 ASN 34 HD21 -0.63 -0.01 -0.01 -0.04 7.03 6.34 1v54T1 ASN 34 HD22 -0.48 -0.01 0.03 -0.04 7.74 7.24 1v54T1 SER 35 H -0.29 0.55 -0.26 -0.55 8.46 7.92 1v54T1 SER 35 HA -0.27 0.00 0.41 -0.75 4.49 3.88 1v54T1 SER 35 HB2 -0.78 0.08 0.15 -0.04 3.95 3.36 1v54T1 SER 35 HB3 -0.93 -0.07 -0.01 -0.04 3.93 2.88 1v54T1 TRP 36 H -0.14 0.59 -0.23 -0.55 7.97 7.65 1v54T1 TRP 36 HA 0.00 0.00 0.65 -0.75 4.62 4.52 1v54T1 TRP 36 HB2 -0.01 0.17 0.24 -0.04 3.23 3.60 1v54T1 TRP 36 HB3 -0.00 -0.08 0.21 -0.04 3.23 3.31 1v54T1 TRP 36 HD1 -0.00 0.00 0.04 -0.04 7.22 7.22 1v54T1 TRP 36 HE1 -0.00 -0.04 0.01 -0.04 10.20 10.12 1v54T1 TRP 36 HE3 0.00 0.05 -0.03 -0.04 7.59 7.58 1v54T1 TRP 36 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1v54T1 TRP 36 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.06 1v54T1 TRP 36 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.11 1v54T1 LEU 37 H 0.14 0.25 -0.78 -0.55 8.37 7.44 1v54T1 LEU 37 HA 0.14 0.04 0.62 -0.75 4.35 4.40 1v54T1 LEU 37 HB2 0.06 0.39 -0.22 -0.04 1.64 1.83 1v54T1 LEU 37 HB3 0.17 0.04 0.05 -0.04 1.64 1.86 1v54T1 LEU 37 HG 0.14 -0.07 -0.01 -0.04 1.64 1.66 1v54T1 LEU 37 HD13 0.08 -0.00 0.04 -0.04 0.93 1.00 1v54T1 LEU 37 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 1v54T1 HIS 38 H 0.12 0.53 0.21 -0.55 8.41 8.73 1v54T1 HIS 38 HA 0.03 0.10 0.62 -0.75 4.63 4.62 1v54T1 HIS 38 HB2 -0.01 0.01 0.12 -0.04 3.26 3.34 1v54T1 HIS 38 HB3 0.01 -0.02 0.22 -0.04 3.20 3.36 1v54T1 HIS 38 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.90 1v54T1 HIS 38 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1v54T1 SER 39 H 0.19 -0.06 -0.51 -0.55 8.46 7.53 1v54T1 SER 39 HA 0.15 0.07 0.45 -0.75 4.49 4.41 1v54T1 SER 39 HB2 0.24 -0.11 0.13 -0.04 3.95 4.17 1v54T1 SER 39 HB3 0.42 0.12 0.14 -0.04 3.93 4.57 1v54T1 GLY 40 H 0.06 0.01 0.01 -0.55 8.43 7.96 1v54T1 GLY 40 HA2 -0.07 -0.10 0.37 -0.51 4.01 3.70 1v54T1 GLY 40 HA3 0.02 0.13 0.29 -0.51 4.01 3.94 1v54T1 HIS 41 H -0.16 0.04 0.08 -0.55 8.41 7.82 1v54T1 HIS 41 HA 0.04 0.01 0.37 -0.75 4.63 4.29 1v54T1 HIS 41 HB2 0.01 -0.03 0.12 -0.04 3.26 3.32 1v54T1 HIS 41 HB3 0.01 0.09 -0.03 -0.04 3.20 3.24 1v54T1 HIS 41 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 1v54T1 HIS 41 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 1v54T1 ARG 42 H 0.11 0.09 0.19 -0.55 8.46 8.30 1v54T1 ARG 42 HA 0.05 0.08 0.63 -0.75 4.34 4.35 1v54T1 ARG 42 HB2 0.04 0.05 -0.05 -0.04 1.90 1.90 1v54T1 ARG 42 HB3 0.05 0.04 0.11 -0.04 1.80 1.96 1v54T1 ARG 42 HG2 0.05 0.01 0.05 -0.04 1.67 1.74 1v54T1 ARG 42 HG3 0.08 0.06 0.15 -0.04 1.67 1.91 1v54T1 ARG 42 HD2 0.05 -0.02 0.02 -0.04 3.22 3.23 1v54T1 ARG 42 HD3 0.04 -0.07 0.06 -0.04 3.22 3.21 1v54T1 GLU 43 H 0.03 0.10 0.12 -0.55 8.60 8.31 1v54T1 GLU 43 HA 0.01 -0.00 0.42 -0.75 4.29 3.96 1v54T1 GLU 43 HB2 0.02 -0.04 0.17 -0.04 2.09 2.19 1v54T1 GLU 43 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1v54T1 GLU 43 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 1v54T1 GLU 43 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1v54T1 ARG 44 H -0.04 0.06 0.21 -0.55 8.46 8.14 1v54T1 ARG 44 HA 0.04 0.06 0.42 -0.75 4.34 4.10 1v54T1 ARG 44 HB2 0.01 0.06 0.15 -0.04 1.90 2.07 1v54T1 ARG 44 HB3 -0.07 0.01 0.21 -0.04 1.80 1.91 1v54T1 ARG 44 HG2 -0.19 -0.14 0.11 -0.04 1.67 1.41 1v54T1 ARG 44 HG3 -0.36 0.05 -0.12 -0.04 1.67 1.20 1v54T1 ARG 44 HD2 -0.77 0.09 0.10 -0.04 3.22 2.60 1v54T1 ARG 44 HD3 -0.29 0.02 0.15 -0.04 3.22 3.06 1v54T1 PRO 45 HA 0.07 0.01 0.49 -0.51 4.44 4.50 1v54T1 PRO 45 HB2 0.10 0.08 0.06 -0.04 2.28 2.48 1v54T1 PRO 45 HB3 0.08 -0.01 0.14 -0.04 2.02 2.18 1v54T1 PRO 45 HG2 0.20 0.05 0.03 -0.04 2.03 2.26 1v54T1 PRO 45 HG3 0.11 -0.01 0.09 -0.04 2.03 2.18 1v54T1 PRO 45 HD2 0.14 0.08 0.24 -0.04 3.68 4.11 1v54T1 PRO 45 HD3 0.08 0.14 0.20 -0.04 3.65 4.03 1v54T1 ALA 46 H 0.08 0.03 0.15 -0.55 8.40 8.12 1v54T1 ALA 46 HA 0.15 0.04 0.44 -0.75 4.34 4.21 1v54T1 ALA 46 HB3 0.07 0.00 0.09 -0.04 1.41 1.52 1v54T1 PHE 47 H 0.35 0.06 0.17 -0.55 8.34 8.38 1v54T1 PHE 47 HA 0.04 0.15 0.67 -0.75 4.62 4.72 1v54T1 PHE 47 HB2 0.00 0.01 0.10 -0.04 3.15 3.22 1v54T1 PHE 47 HB3 0.07 -0.03 0.14 -0.04 3.06 3.21 1v54T1 PHE 47 HD2 -0.17 0.00 -0.13 -0.04 7.28 6.94 1v54T1 PHE 47 HE2 -0.12 0.06 -0.20 -0.04 7.38 7.08 1v54T1 PHE 47 HZ -0.11 0.31 -0.22 -0.04 7.32 7.26 1v54T1 ILE 48 H -0.68 0.28 0.14 -0.55 8.25 7.44 1v54T1 ILE 48 HA -0.47 0.18 0.66 -0.75 4.18 3.79 1v54T1 ILE 48 HB -0.54 -0.04 0.12 -0.04 1.89 1.39 1v54T1 ILE 48 HG12 -0.20 0.06 -0.08 -0.04 1.49 1.22 1v54T1 ILE 48 HG13 -0.14 0.06 -0.50 -0.04 1.21 0.60 1v54T1 ILE 48 HG23 -0.88 -0.02 -0.13 -0.04 0.93 -0.13 1v54T1 ILE 48 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1v54T1 PRO 49 HA -0.52 0.17 0.38 -0.51 4.44 3.96 1v54T1 PRO 49 HB2 -0.22 -0.04 0.18 -0.04 2.28 2.16 1v54T1 PRO 49 HB3 -0.02 0.17 0.11 -0.04 2.02 2.24 1v54T1 PRO 49 HG2 -0.06 0.01 0.04 -0.04 2.03 1.98 1v54T1 PRO 49 HG3 0.12 0.07 -0.03 -0.04 2.03 2.15 1v54T1 PRO 49 HD2 -0.34 0.07 0.03 -0.04 3.68 3.40 1v54T1 PRO 49 HD3 -0.35 0.16 0.12 -0.04 3.65 3.54 1v54T1 TYR 50 H -0.36 0.56 0.04 -0.55 8.29 7.98 1v54T1 TYR 50 HA -0.14 -0.00 0.35 -0.75 4.56 4.02 1v54T1 TYR 50 HB2 -0.32 0.07 0.12 -0.04 3.06 2.88 1v54T1 TYR 50 HB3 -0.31 -0.17 0.01 -0.04 2.98 2.47 1v54T1 TYR 50 HD2 -0.02 0.02 0.05 -0.04 7.15 7.15 1v54T1 TYR 50 HE2 0.00 0.01 -0.00 -0.04 6.85 6.82 1v54T1 HIS 51 H 0.22 0.09 0.20 -0.55 8.41 8.37 1v54T1 HIS 51 HA 0.04 0.27 0.56 -0.75 4.63 4.74 1v54T1 HIS 51 HB2 0.11 -0.06 0.10 -0.04 3.26 3.37 1v54T1 HIS 51 HB3 0.06 0.01 0.12 -0.04 3.20 3.35 1v54T1 HIS 51 HD2 0.07 -0.07 0.07 -0.04 6.97 6.99 1v54T1 HIS 51 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 1v54T1 HIS 52 H 0.22 0.00 -0.20 -0.55 8.41 7.88 1v54T1 HIS 52 HA 0.05 0.19 0.68 -0.75 4.63 4.80 1v54T1 HIS 52 HB2 0.01 0.01 0.13 -0.04 3.26 3.37 1v54T1 HIS 52 HB3 0.03 -0.02 0.03 -0.04 3.20 3.20 1v54T1 HIS 52 HD2 -0.06 0.00 -0.07 -0.04 6.97 6.80 1v54T1 HIS 52 HE1 -0.82 0.01 -0.01 -0.04 7.75 6.88 1v54T1 LEU 53 H -0.15 0.32 -0.47 -0.55 8.37 7.52 1v54T1 LEU 53 HA -0.06 0.14 0.86 -0.75 4.35 4.53 1v54T1 LEU 53 HB2 -0.14 0.12 -0.03 -0.04 1.64 1.55 1v54T1 LEU 53 HB3 -0.08 -0.05 0.10 -0.04 1.64 1.58 1v54T1 LEU 53 HG -0.98 -0.16 -0.26 -0.04 1.64 0.19 1v54T1 LEU 53 HD13 -0.12 0.01 -0.00 -0.04 0.93 0.78 1v54T1 LEU 53 HD23 -0.11 0.08 -0.10 -0.04 0.89 0.71 1v54T1 ARG 54 H 0.02 0.10 0.10 -0.55 8.46 8.12 1v54T1 ARG 54 HA 0.07 -0.00 0.28 -0.75 4.34 3.93 1v54T1 ARG 54 HB2 0.03 0.11 -0.36 -0.04 1.90 1.64 1v54T1 ARG 54 HB3 0.04 -0.04 0.16 -0.04 1.80 1.92 1v54T1 ARG 54 HG2 0.09 0.06 -0.47 -0.04 1.67 1.31 1v54T1 ARG 54 HG3 0.06 0.01 -0.05 -0.04 1.67 1.65 1v54T1 ARG 54 HD2 0.07 0.09 -0.05 -0.04 3.22 3.29 1v54T1 ARG 54 HD3 0.04 -0.14 0.01 -0.04 3.22 3.09 1v54T1 ILE 55 H 0.04 -0.05 -0.31 -0.55 8.25 7.39 1v54T1 ILE 55 HA 0.02 0.14 0.23 -0.75 4.18 3.81 1v54T1 ILE 55 HB 0.04 -0.07 0.00 -0.04 1.89 1.82 1v54T1 ILE 55 HG12 0.03 -0.08 -0.31 -0.04 1.49 1.10 1v54T1 ILE 55 HG13 0.04 -0.02 -0.07 -0.04 1.21 1.11 1v54T1 ILE 55 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 1v54T1 ILE 55 HD13 0.05 0.03 -0.10 -0.04 0.88 0.81 1v54T1 ARG 56 H -0.02 0.21 0.00 -0.55 8.46 8.10 1v54T1 ARG 56 HA -0.18 0.10 0.66 -0.75 4.34 4.17 1v54T1 ARG 56 HB2 -0.05 0.00 0.16 -0.04 1.90 1.97 1v54T1 ARG 56 HB3 -0.12 -0.03 0.02 -0.04 1.80 1.64 1v54T1 ARG 56 HG2 -0.02 0.22 -0.47 -0.04 1.67 1.36 1v54T1 ARG 56 HG3 -0.04 -0.06 -0.01 -0.04 1.67 1.52 1v54T1 ARG 56 HD2 -0.17 -0.02 0.05 -0.04 3.22 3.04 1v54T1 ARG 56 HD3 -0.20 0.10 0.11 -0.04 3.22 3.19 1v54T1 THR 57 H -0.13 0.15 0.05 -0.55 8.28 7.80 1v54T1 THR 57 HA -0.05 0.21 0.89 -0.75 4.39 4.68 1v54T1 THR 57 HB -0.04 0.01 0.08 -0.04 4.32 4.33 1v54T1 THR 57 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1v54T1 LYS 58 H -0.20 0.16 0.04 -0.55 8.42 7.86 1v54T1 LYS 58 HA -0.12 0.14 0.49 -0.75 4.32 4.08 1v54T1 LYS 58 HB2 -0.09 0.07 -0.07 -0.04 1.87 1.74 1v54T1 LYS 58 HB3 -0.14 -0.10 -0.05 -0.04 1.79 1.47 1v54T1 LYS 58 HG2 -0.14 0.23 -0.17 -0.04 1.46 1.34 1v54T1 LYS 58 HG3 -0.09 0.00 0.07 -0.04 1.46 1.40 1v54T1 LYS 58 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 1v54T1 LYS 58 HD3 -0.06 -0.07 -0.05 -0.04 1.68 1.47 1v54T1 LYS 58 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1v54T1 LYS 58 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.85 1v54T1 PRO 59 HA -0.35 0.18 0.68 -0.51 4.44 4.43 1v54T1 PRO 59 HB2 -0.14 0.08 0.06 -0.04 2.28 2.24 1v54T1 PRO 59 HB3 -0.13 0.04 0.13 -0.04 2.02 2.02 1v54T1 PRO 59 HG2 -0.10 0.01 0.06 -0.04 2.03 1.95 1v54T1 PRO 59 HG3 -0.08 0.03 0.05 -0.04 2.03 1.98 1v54T1 PRO 59 HD2 -0.10 0.08 0.18 -0.04 3.68 3.80 1v54T1 PRO 59 HD3 -0.11 0.13 0.03 -0.04 3.65 3.66 1v54T1 PHE 60 H -0.42 0.43 0.28 -0.55 8.34 8.07 1v54T1 PHE 60 HA -0.57 0.05 0.50 -0.75 4.62 3.84 1v54T1 PHE 60 HB2 -0.96 -0.06 0.02 -0.04 3.15 2.11 1v54T1 PHE 60 HB3 -2.77 -0.07 0.02 -0.04 3.06 0.20 1v54T1 PHE 60 HD2 -0.34 -0.06 -0.21 -0.04 7.28 6.63 1v54T1 PHE 60 HE2 0.06 0.02 -0.15 -0.04 7.38 7.27 1v54T1 PHE 60 HZ 0.08 0.02 -0.05 -0.04 7.32 7.33 1v54T1 SER 61 H -0.33 0.11 0.12 -0.55 8.46 7.81 1v54T1 SER 61 HA -0.04 0.18 0.42 -0.75 4.49 4.29 1v54T1 SER 61 HB2 0.29 -0.04 0.12 -0.04 3.95 4.28 1v54T1 SER 61 HB3 0.14 0.00 0.20 -0.04 3.93 4.22 1v54T1 TRP 62 H -0.50 0.23 -0.76 -0.55 7.97 6.40 1v54T1 TRP 62 HA 0.04 0.18 0.68 -0.75 4.62 4.77 1v54T1 TRP 62 HB2 -0.02 -0.03 0.07 -0.04 3.23 3.20 1v54T1 TRP 62 HB3 0.08 0.08 -0.19 -0.04 3.23 3.16 1v54T1 TRP 62 HD1 -0.09 -0.04 -0.32 -0.04 7.22 6.72 1v54T1 TRP 62 HE1 -0.22 0.32 -0.30 -0.04 10.20 9.96 1v54T1 TRP 62 HE3 0.17 0.06 -0.21 -0.04 7.59 7.57 1v54T1 TRP 62 HZ2 -0.59 -0.18 0.04 -0.04 7.44 6.67 1v54T1 TRP 62 HZ3 0.14 0.04 -0.00 -0.04 7.13 7.27 1v54T1 TRP 62 HH2 0.10 0.02 0.02 -0.04 7.19 7.29 1v54T1 GLY 63 H 0.21 0.14 0.12 -0.55 8.43 8.35 1v54T1 GLY 63 HA2 0.05 0.07 0.35 -0.51 4.01 3.97 1v54T1 GLY 63 HA3 0.11 -0.01 0.40 -0.51 4.01 4.00 1v54T1 ASP 64 H 0.01 0.07 0.21 -0.55 8.40 8.14 1v54T1 ASP 64 HA -0.00 0.24 0.78 -0.75 4.63 4.89 1v54T1 ASP 64 HB2 0.02 0.06 0.19 -0.04 2.71 2.94 1v54T1 ASP 64 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1v54T1 GLY 65 H -0.05 0.47 -0.14 -0.55 8.43 8.16 1v54T1 GLY 65 HA2 -0.17 0.20 0.39 -0.51 4.01 3.93 1v54T1 GLY 65 HA3 -0.08 0.11 0.43 -0.51 4.01 3.96 1v54T1 ASN 66 H 0.12 -0.07 -0.42 -0.55 8.53 7.61 1v54T1 ASN 66 HA 0.07 0.26 0.94 -0.75 4.76 5.27 1v54T1 ASN 66 HB2 0.01 0.09 -0.09 -0.04 2.88 2.85 1v54T1 ASN 66 HB3 0.05 -0.05 -0.03 -0.04 2.79 2.72 1v54T1 ASN 66 HD21 -0.09 -0.05 0.07 -0.04 7.03 6.92 1v54T1 ASN 66 HD22 -0.08 -0.02 -0.00 -0.04 7.74 7.60 1v54T1 HIS 67 H 0.22 -0.01 0.00 -0.55 8.41 8.08 1v54T1 HIS 67 HA -0.08 0.23 0.94 -0.75 4.63 4.97 1v54T1 HIS 67 HB2 0.01 -0.11 0.07 -0.04 3.26 3.20 1v54T1 HIS 67 HB3 -0.11 0.12 -0.03 -0.04 3.20 3.13 1v54T1 HIS 67 HD2 -0.87 0.03 -0.05 -0.04 6.97 6.04 1v54T1 HIS 67 HE1 -0.08 0.02 -0.05 -0.04 7.75 7.60 1v54T1 THR 68 H 0.10 0.15 0.08 -0.55 8.28 8.07 1v54T1 THR 68 HA -0.55 0.11 0.37 -0.75 4.39 3.58 1v54T1 THR 68 HB 0.09 -0.07 0.07 -0.04 4.32 4.37 1v54T1 THR 68 HG23 0.14 0.04 -0.00 -0.04 1.22 1.37 1v54T1 PHE 69 H 0.23 0.13 0.11 -0.55 8.34 8.26 1v54T1 PHE 69 HA -0.65 0.10 0.33 -0.75 4.62 3.64 1v54T1 PHE 69 HB2 -0.52 -0.01 0.14 -0.04 3.15 2.73 1v54T1 PHE 69 HB3 -0.40 -0.00 0.05 -0.04 3.06 2.66 1v54T1 PHE 69 HD2 -2.45 -0.01 -0.09 -0.04 7.28 4.70 1v54T1 PHE 69 HE2 -0.72 0.00 -0.02 -0.04 7.38 6.59 1v54T1 PHE 69 HZ -0.40 0.00 -0.01 -0.04 7.32 6.88 1v54T1 PHE 70 H 0.22 0.05 -0.26 -0.55 8.34 7.80 1v54T1 PHE 70 HA -0.06 0.24 0.81 -0.75 4.62 4.86 1v54T1 PHE 70 HB2 0.05 -0.04 0.06 -0.04 3.15 3.18 1v54T1 PHE 70 HB3 0.02 0.04 0.13 -0.04 3.06 3.21 1v54T1 PHE 70 HD2 0.06 -0.01 -0.02 -0.04 7.28 7.27 1v54T1 PHE 70 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 1v54T1 PHE 70 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.33 1v54T1 HIS 71 H 0.13 0.42 -0.50 -0.55 8.41 7.92 1v54T1 HIS 71 HA 0.09 -0.04 0.34 -0.75 4.63 4.27 1v54T1 HIS 71 HB2 0.12 0.01 0.04 -0.04 3.26 3.39 1v54T1 HIS 71 HB3 0.10 0.02 0.02 -0.04 3.20 3.29 1v54T1 HIS 71 HD2 0.03 -0.08 -0.02 -0.04 6.97 6.86 1v54T1 HIS 71 HE1 0.10 -0.04 -0.07 -0.04 7.75 7.70 1v54T1 ASN 72 H -0.35 0.17 0.15 -0.55 8.53 7.95 1v54T1 ASN 72 HA -0.08 0.22 0.81 -0.75 4.76 4.96 1v54T1 ASN 72 HB2 -0.03 0.16 0.03 -0.04 2.88 2.99 1v54T1 ASN 72 HB3 -0.09 -0.05 0.19 -0.04 2.79 2.80 1v54T1 ASN 72 HD21 -0.08 0.02 -0.01 -0.04 7.03 6.92 1v54T1 ASN 72 HD22 -0.03 0.06 0.00 -0.04 7.74 7.73 1v54T1 PRO 73 HA 0.08 0.11 0.36 -0.51 4.44 4.49 1v54T1 PRO 73 HB2 0.04 0.01 0.04 -0.04 2.28 2.33 1v54T1 PRO 73 HB3 0.12 0.07 0.04 -0.04 2.02 2.20 1v54T1 PRO 73 HG2 0.08 0.05 0.05 -0.04 2.03 2.17 1v54T1 PRO 73 HG3 0.24 0.04 0.02 -0.04 2.03 2.28 1v54T1 PRO 73 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 1v54T1 PRO 73 HD3 0.03 0.32 0.11 -0.04 3.65 4.07 1v54T1 ARG 74 H -0.03 0.06 -0.23 -0.55 8.46 7.71 1v54T1 ARG 74 HA -0.03 0.10 0.36 -0.75 4.34 4.02 1v54T1 ARG 74 HB2 -0.06 -0.05 0.08 -0.04 1.90 1.84 1v54T1 ARG 74 HB3 -0.10 0.02 -0.02 -0.04 1.80 1.66 1v54T1 ARG 74 HG2 -0.06 0.02 0.06 -0.04 1.67 1.65 1v54T1 ARG 74 HG3 -0.08 -0.02 0.01 -0.04 1.67 1.54 1v54T1 ARG 74 HD2 -0.10 0.05 -0.07 -0.04 3.22 3.07 1v54T1 ARG 74 HD3 -0.09 -0.01 -0.01 -0.04 3.22 3.07 1v54T1 VAL 75 H -0.03 0.11 -0.22 -0.55 8.24 7.56 1v54T1 VAL 75 HA 0.17 0.32 1.20 -0.75 4.13 5.07 1v54T1 VAL 75 HB 0.06 0.01 0.12 -0.04 2.12 2.28 1v54T1 VAL 75 HG13 -0.03 -0.02 -0.14 -0.04 0.97 0.75 1v54T1 VAL 75 HG23 -0.01 -0.03 -0.07 -0.04 0.95 0.81 1v54T1 ASN 76 H -0.05 0.65 0.11 -0.55 8.53 8.69 1v54T1 ASN 76 HA 0.02 0.25 1.04 -0.75 4.76 5.31 1v54T1 ASN 76 HB2 -0.38 -0.12 0.15 -0.04 2.88 2.49 1v54T1 ASN 76 HB3 0.04 0.04 0.04 -0.04 2.79 2.88 1v54T1 ASN 76 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.91 1v54T1 ASN 76 HD22 0.03 0.19 -0.06 -0.04 7.74 7.86 1v54T1 PRO 77 HA -0.24 0.03 0.45 -0.51 4.44 4.17 1v54T1 PRO 77 HB2 -0.58 0.08 -0.15 -0.04 2.28 1.58 1v54T1 PRO 77 HB3 -1.44 -0.04 -0.07 -0.04 2.02 0.43 1v54T1 PRO 77 HG2 0.00 0.02 -0.00 -0.04 2.03 2.01 1v54T1 PRO 77 HG3 -0.12 0.03 0.01 -0.04 2.03 1.90 1v54T1 PRO 77 HD2 -0.03 0.07 0.26 -0.04 3.68 3.93 1v54T1 PRO 77 HD3 -0.24 0.24 -0.08 -0.04 3.65 3.52 1v54T1 LEU 78 H -0.20 0.51 0.08 -0.55 8.37 8.22 1v54T1 LEU 78 HA -0.08 0.16 0.60 -0.75 4.35 4.27 1v54T1 LEU 78 HB2 -0.16 0.06 0.11 -0.04 1.64 1.61 1v54T1 LEU 78 HB3 -0.15 0.02 0.18 -0.04 1.64 1.64 1v54T1 LEU 78 HG -0.12 0.01 0.02 -0.04 1.64 1.50 1v54T1 LEU 78 HD13 -0.20 -0.01 -0.02 -0.04 0.93 0.66 1v54T1 LEU 78 HD23 -0.57 0.03 -0.02 -0.04 0.89 0.29 1v54T1 PRO 79 HA 0.08 0.13 0.45 -0.51 4.44 4.60 1v54T1 PRO 79 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.22 1v54T1 PRO 79 HB3 0.02 0.11 0.12 -0.04 2.02 2.22 1v54T1 PRO 79 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1v54T1 PRO 79 HG3 0.02 0.21 0.10 -0.04 2.03 2.32 1v54T1 PRO 79 HD2 -0.06 0.04 0.22 -0.04 3.68 3.83 1v54T1 PRO 79 HD3 -0.03 0.16 0.22 -0.04 3.65 3.96 1v54T1 THR 80 H -0.11 0.02 -0.45 -0.55 8.28 7.20 1v54T1 THR 80 HA -0.01 0.20 0.69 -0.75 4.39 4.51 1v54T1 THR 80 HB -0.07 -0.00 0.09 -0.04 4.32 4.30 1v54T1 THR 80 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1v54T1 GLY 81 H -0.55 0.42 -0.34 -0.55 8.43 7.42 1v54T1 GLY 81 HA2 -2.33 0.01 0.22 -0.51 4.01 1.40 1v54T1 GLY 81 HA3 -0.75 0.22 0.87 -0.51 4.01 3.84 1v54T1 TYR 82 H -0.28 0.10 0.13 -0.55 8.29 7.69 1v54T1 TYR 82 HA -0.08 0.02 0.45 -0.75 4.56 4.19 1v54T1 TYR 82 HB2 -0.07 -0.05 0.08 -0.04 3.06 2.98 1v54T1 TYR 82 HB3 -0.03 0.15 0.06 -0.04 2.98 3.12 1v54T1 TYR 82 HD2 -0.00 0.02 -0.06 -0.04 7.15 7.07 1v54T1 TYR 82 HE2 0.08 0.02 -0.14 -0.04 6.85 6.77 1v54T1 GLU 83 H 0.16 0.19 0.18 -0.55 8.60 8.59 1v54T1 GLU 83 HA 0.04 0.12 0.66 -0.75 4.29 4.35 1v54T1 GLU 83 HB2 0.14 0.03 0.08 -0.04 2.09 2.30 1v54T1 GLU 83 HB3 0.09 -0.03 0.07 -0.04 1.99 2.08 1v54T1 GLU 83 HG2 0.05 0.03 -0.01 -0.04 2.34 2.36 1v54T1 GLU 83 HG3 0.14 0.05 0.07 -0.04 2.34 2.56 1v54T1 LYS 84 H 0.04 0.00 0.05 -0.55 8.42 7.95 1v54T1 LYS 84 HA 0.02 0.15 0.15 -0.75 4.32 3.89 1v54T1 LYS 84 HB2 0.02 -0.01 0.06 -0.04 1.87 1.91 1v54T1 LYS 84 HB3 0.01 0.03 0.05 -0.04 1.79 1.85 1v54T1 LYS 84 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1v54T1 LYS 84 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 1v54T1 LYS 84 HD2 0.03 0.00 0.18 -0.04 1.69 1.86 1v54T1 LYS 84 HD3 0.03 0.01 0.05 -0.04 1.68 1.72 1v54T1 LYS 84 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1v54T1 LYS 84 HE3 0.01 0.07 0.01 -0.04 2.99 3.03