============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 162.369 322.177 209.406 -99.200 -91.000 HIS 5 0.900 158.251 326.039 210.691 -99.200 -91.000 TYR 8 0.840 167.361 323.075 209.647 -99.200 -91.000 PHE 19 1.000 163.840 320.044 192.343 -99.200 -91.000 TRP 24 1.040 157.604 322.468 187.249 -99.200 -91.000 TRP6 24 1.020 155.638 321.798 186.114 -99.200 -91.000 TYR 26 0.840 165.933 319.128 181.208 -99.200 -91.000 TRP 35 1.040 155.494 323.802 175.361 -99.200 -91.000 TRP6 35 1.020 154.332 323.292 177.352 -99.200 -91.000 TRP 48 1.040 146.836 325.647 150.887 -99.200 -91.000 TRP6 48 1.020 145.001 324.477 149.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v54X1 ALA 6 HA -0.01 -0.01 0.22 -0.75 4.34 3.78 1v54X1 ALA 6 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.36 1v54X1 PRO 7 HA -0.01 -0.06 0.55 -0.51 4.44 4.40 1v54X1 PRO 7 HB2 -0.07 0.01 -0.01 -0.04 2.28 2.17 1v54X1 PRO 7 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 1v54X1 PRO 7 HG2 -0.05 0.02 0.11 -0.04 2.03 2.08 1v54X1 PRO 7 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1v54X1 PRO 7 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1v54X1 PRO 7 HD3 -0.02 0.13 0.11 -0.04 3.65 3.83 1v54X1 ASP 8 H -0.01 0.04 0.21 -0.55 8.40 8.10 1v54X1 ASP 8 HA -0.01 0.27 0.63 -0.75 4.63 4.76 1v54X1 ASP 8 HB2 -0.05 -0.12 0.23 -0.04 2.71 2.74 1v54X1 ASP 8 HB3 0.01 0.20 0.14 -0.04 2.70 3.00 1v54X1 PHE 9 H 0.02 0.22 0.17 -0.55 8.34 8.20 1v54X1 PHE 9 HA 0.04 0.13 0.42 -0.75 4.62 4.45 1v54X1 PHE 9 HB2 -0.07 0.08 0.16 -0.04 3.15 3.27 1v54X1 PHE 9 HB3 -0.41 -0.02 0.15 -0.04 3.06 2.73 1v54X1 PHE 9 HD2 0.07 0.01 -0.14 -0.04 7.28 7.17 1v54X1 PHE 9 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 1v54X1 PHE 9 HZ -0.07 0.04 -0.03 -0.04 7.32 7.21 1v54X1 HIS 10 H -0.39 0.11 -0.13 -0.55 8.41 7.45 1v54X1 HIS 10 HA 0.15 0.07 0.36 -0.75 4.63 4.45 1v54X1 HIS 10 HB2 0.07 0.03 -0.00 -0.04 3.26 3.33 1v54X1 HIS 10 HB3 0.09 0.06 0.05 -0.04 3.20 3.35 1v54X1 HIS 10 HD2 0.08 0.05 0.03 -0.04 6.97 7.08 1v54X1 HIS 10 HE1 0.04 0.05 -0.01 -0.04 7.75 7.79 1v54X1 ASP 11 H 0.01 0.08 -0.28 -0.55 8.40 7.66 1v54X1 ASP 11 HA -0.00 0.09 0.51 -0.75 4.63 4.48 1v54X1 ASP 11 HB2 -0.05 0.04 0.10 -0.04 2.71 2.76 1v54X1 ASP 11 HB3 -0.04 0.08 0.03 -0.04 2.70 2.72 1v54X1 LYS 12 H -0.21 0.43 -0.15 -0.55 8.42 7.93 1v54X1 LYS 12 HA -0.30 0.08 0.41 -0.75 4.32 3.75 1v54X1 LYS 12 HB2 -0.82 -0.01 0.15 -0.04 1.87 1.16 1v54X1 LYS 12 HB3 -1.05 -0.02 -0.01 -0.04 1.79 0.67 1v54X1 LYS 12 HG2 -0.26 -0.02 -0.03 -0.04 1.46 1.11 1v54X1 LYS 12 HG3 -0.22 0.17 -0.10 -0.04 1.46 1.27 1v54X1 LYS 12 HD2 -0.21 -0.07 -0.08 -0.04 1.69 1.28 1v54X1 LYS 12 HD3 -0.32 -0.03 -0.03 -0.04 1.68 1.26 1v54X1 LYS 12 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.80 1v54X1 LYS 12 HE3 -0.07 0.23 -0.06 -0.04 2.99 3.05 1v54X1 TYR 13 H -0.41 0.75 0.12 -0.55 8.29 8.20 1v54X1 TYR 13 HA -0.16 0.21 0.97 -0.75 4.56 4.82 1v54X1 TYR 13 HB2 -1.00 0.05 0.04 -0.04 3.06 2.11 1v54X1 TYR 13 HB3 -0.28 -0.07 0.13 -0.04 2.98 2.71 1v54X1 TYR 13 HD2 -0.82 0.00 0.03 -0.04 7.15 6.31 1v54X1 TYR 13 HE2 -0.12 0.01 -0.02 -0.04 6.85 6.67 1v54X1 GLY 14 H -0.02 0.43 -0.13 -0.55 8.43 8.16 1v54X1 GLY 14 HA2 0.14 -0.03 0.38 -0.51 4.01 3.99 1v54X1 GLY 14 HA3 0.08 0.24 0.42 -0.51 4.01 4.25 1v54X1 ASN 15 H 0.01 0.26 -0.10 -0.55 8.53 8.15 1v54X1 ASN 15 HA 0.03 0.04 0.38 -0.75 4.76 4.46 1v54X1 ASN 15 HB2 0.00 0.05 0.05 -0.04 2.88 2.94 1v54X1 ASN 15 HB3 0.01 0.01 -0.00 -0.04 2.79 2.77 1v54X1 ASN 15 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 1v54X1 ASN 15 HD22 -0.02 0.06 0.04 -0.04 7.74 7.78 1v54X1 ALA 16 H 0.03 0.18 -0.31 -0.55 8.40 7.76 1v54X1 ALA 16 HA 0.03 0.04 0.51 -0.75 4.34 4.17 1v54X1 ALA 16 HB3 0.06 0.04 0.09 -0.04 1.41 1.56 1v54X1 VAL 17 H 0.08 0.63 0.01 -0.55 8.24 8.41 1v54X1 VAL 17 HA 0.06 0.01 0.37 -0.75 4.13 3.82 1v54X1 VAL 17 HB 0.14 0.09 0.14 -0.04 2.12 2.45 1v54X1 VAL 17 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 1v54X1 VAL 17 HG23 0.17 0.03 0.02 -0.04 0.95 1.12 1v54X1 LEU 18 H 0.06 0.57 -0.12 -0.55 8.37 8.33 1v54X1 LEU 18 HA 0.05 0.02 0.38 -0.75 4.35 4.04 1v54X1 LEU 18 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 1v54X1 LEU 18 HB3 0.04 0.08 0.15 -0.04 1.64 1.87 1v54X1 LEU 18 HG 0.03 0.00 -0.18 -0.04 1.64 1.45 1v54X1 LEU 18 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1v54X1 LEU 18 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 1v54X1 ALA 19 H 0.04 0.55 -0.07 -0.55 8.40 8.37 1v54X1 ALA 19 HA 0.04 0.02 0.45 -0.75 4.34 4.09 1v54X1 ALA 19 HB3 0.03 0.01 0.16 -0.04 1.41 1.57 1v54X1 SER 20 H 0.05 0.73 0.08 -0.55 8.46 8.77 1v54X1 SER 20 HA 0.07 0.03 0.55 -0.75 4.49 4.39 1v54X1 SER 20 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 1v54X1 SER 20 HB3 0.03 -0.02 0.10 -0.04 3.93 4.00 1v54X1 GLY 21 H 0.07 0.43 -0.38 -0.55 8.43 7.99 1v54X1 GLY 21 HA2 0.13 0.02 0.53 -0.51 4.01 4.18 1v54X1 GLY 21 HA3 0.09 0.13 0.35 -0.51 4.01 4.07 1v54X1 ALA 22 H 0.07 0.61 0.01 -0.55 8.40 8.55 1v54X1 ALA 22 HA 0.06 0.00 0.41 -0.75 4.34 4.06 1v54X1 ALA 22 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 1v54X1 THR 23 H 0.09 0.47 -0.18 -0.55 8.28 8.10 1v54X1 THR 23 HA 0.06 0.01 0.38 -0.75 4.39 4.09 1v54X1 THR 23 HB 0.09 0.03 0.18 -0.04 4.32 4.58 1v54X1 THR 23 HG23 0.08 -0.01 -0.11 -0.04 1.22 1.13 1v54X1 PHE 24 H 0.25 0.53 -0.15 -0.55 8.34 8.41 1v54X1 PHE 24 HA 0.05 -0.01 0.42 -0.75 4.62 4.32 1v54X1 PHE 24 HB2 0.04 0.02 0.18 -0.04 3.15 3.35 1v54X1 PHE 24 HB3 0.06 0.14 0.24 -0.04 3.06 3.45 1v54X1 PHE 24 HD2 0.05 0.02 0.01 -0.04 7.28 7.31 1v54X1 PHE 24 HE2 0.04 -0.00 -0.01 -0.04 7.38 7.36 1v54X1 PHE 24 HZ 0.02 0.00 -0.01 -0.04 7.32 7.28 1v54X1 CYS 25 H 0.20 0.58 -0.15 -0.55 8.50 8.58 1v54X1 CYS 25 HA 0.04 -0.01 0.39 -0.75 4.58 4.24 1v54X1 CYS 25 HB2 0.15 0.10 0.14 -0.04 2.97 3.32 1v54X1 CYS 25 HB3 0.07 0.09 0.18 -0.04 2.97 3.26 1v54X1 VAL 26 H 0.06 0.60 -0.05 -0.55 8.24 8.30 1v54X1 VAL 26 HA 0.07 -0.01 0.40 -0.75 4.13 3.84 1v54X1 VAL 26 HB 0.04 0.10 0.17 -0.04 2.12 2.39 1v54X1 VAL 26 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1v54X1 VAL 26 HG23 0.01 0.04 0.08 -0.04 0.95 1.05 1v54X1 ALA 27 H 0.02 0.58 -0.14 -0.55 8.40 8.32 1v54X1 ALA 27 HA 0.04 -0.00 0.39 -0.75 4.34 4.01 1v54X1 ALA 27 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1v54X1 VAL 28 H -0.20 0.70 0.04 -0.55 8.24 8.24 1v54X1 VAL 28 HA -0.06 0.02 0.50 -0.75 4.13 3.84 1v54X1 VAL 28 HB -0.42 -0.01 0.12 -0.04 2.12 1.76 1v54X1 VAL 28 HG13 -0.55 0.12 0.07 -0.04 0.97 0.57 1v54X1 VAL 28 HG23 -0.21 -0.02 0.02 -0.04 0.95 0.70 1v54X1 TRP 29 H 0.22 0.57 -0.15 -0.55 7.97 8.07 1v54X1 TRP 29 HA 0.02 0.02 0.49 -0.75 4.62 4.39 1v54X1 TRP 29 HB2 -0.03 0.16 0.16 -0.04 3.23 3.48 1v54X1 TRP 29 HB3 -0.00 -0.04 0.01 -0.04 3.23 3.16 1v54X1 TRP 29 HD1 -0.09 0.23 0.12 -0.04 7.22 7.45 1v54X1 TRP 29 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.12 1v54X1 TRP 29 HE3 0.06 -0.00 0.01 -0.04 7.59 7.62 1v54X1 TRP 29 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.40 1v54X1 TRP 29 HZ3 0.11 0.01 -0.01 -0.04 7.13 7.19 1v54X1 TRP 29 HH2 0.05 -0.00 -0.01 -0.04 7.19 7.18 1v54X1 VAL 30 H 0.17 0.61 -0.05 -0.55 8.24 8.42 1v54X1 VAL 30 HA 0.10 0.01 0.41 -0.75 4.13 3.90 1v54X1 VAL 30 HB 0.09 0.15 0.20 -0.04 2.12 2.51 1v54X1 VAL 30 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.86 1v54X1 VAL 30 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 1v54X1 TYR 31 H 0.17 0.48 -0.22 -0.55 8.29 8.16 1v54X1 TYR 31 HA 0.01 0.00 0.38 -0.75 4.56 4.20 1v54X1 TYR 31 HB2 -0.02 0.04 0.11 -0.04 3.06 3.15 1v54X1 TYR 31 HB3 -0.06 0.14 0.19 -0.04 2.98 3.20 1v54X1 TYR 31 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.04 1v54X1 TYR 31 HE2 -0.02 -0.00 -0.04 -0.04 6.85 6.75 1v54X1 MET 32 H 0.06 0.62 -0.04 -0.55 8.47 8.56 1v54X1 MET 32 HA -0.17 -0.01 0.46 -0.75 4.52 4.05 1v54X1 MET 32 HB2 -0.17 0.01 0.15 -0.04 2.15 2.10 1v54X1 MET 32 HB3 -0.19 0.08 0.19 -0.04 2.03 2.07 1v54X1 MET 32 HG2 -0.08 -0.03 -0.07 -0.04 2.63 2.41 1v54X1 MET 32 HG3 -0.18 -0.04 0.03 -0.04 2.56 2.33 1v54X1 MET 32 HE3 0.23 0.02 -0.12 -0.04 2.10 2.20 1v54X1 ALA 33 H 0.11 0.57 -0.22 -0.55 8.40 8.32 1v54X1 ALA 33 HA 0.57 0.01 0.39 -0.75 4.34 4.56 1v54X1 ALA 33 HB3 0.13 -0.00 0.10 -0.04 1.41 1.59 1v54X1 THR 34 H 0.01 0.34 -0.19 -0.55 8.28 7.89 1v54X1 THR 34 HA 0.11 0.23 1.16 -0.75 4.39 5.14 1v54X1 THR 34 HB 0.02 -0.06 0.11 -0.04 4.32 4.35 1v54X1 THR 34 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1v54X1 GLN 35 H -0.24 0.65 0.17 -0.55 8.47 8.50 1v54X1 GLN 35 HA -0.11 0.26 1.16 -0.75 4.36 4.91 1v54X1 GLN 35 HB2 -1.06 0.10 0.11 -0.04 2.15 1.26 1v54X1 GLN 35 HB3 -0.23 -0.05 0.19 -0.04 2.02 1.89 1v54X1 GLN 35 HG2 -0.08 -0.02 -0.07 -0.04 2.40 2.19 1v54X1 GLN 35 HG3 0.09 -0.04 0.02 -0.04 2.39 2.41 1v54X1 GLN 35 HE21 0.03 -0.02 0.02 -0.04 6.97 6.95 1v54X1 GLN 35 HE22 0.05 -0.02 0.05 -0.04 7.69 7.73 1v54X1 ILE 36 H -0.16 0.17 -0.06 -0.55 8.25 7.65 1v54X1 ILE 36 HA -0.12 0.34 1.26 -0.75 4.18 4.91 1v54X1 ILE 36 HB -0.10 -0.02 0.18 -0.04 1.89 1.91 1v54X1 ILE 36 HG12 -0.17 0.23 0.14 -0.04 1.49 1.66 1v54X1 ILE 36 HG13 -0.12 -0.07 -0.11 -0.04 1.21 0.87 1v54X1 ILE 36 HG23 -0.26 0.00 -0.16 -0.04 0.93 0.47 1v54X1 ILE 36 HD13 -0.10 -0.02 0.02 -0.04 0.88 0.74 1v54X1 GLY 37 H -0.06 0.14 -0.13 -0.55 8.43 7.83 1v54X1 GLY 37 HA2 -0.05 0.04 0.22 -0.51 4.01 3.71 1v54X1 GLY 37 HA3 -0.06 0.12 0.55 -0.51 4.01 4.11 1v54X1 ILE 38 H -0.11 0.04 -0.12 -0.55 8.25 7.51 1v54X1 ILE 38 HA -0.27 0.07 0.52 -0.75 4.18 3.74 1v54X1 ILE 38 HB -0.25 0.08 0.09 -0.04 1.89 1.76 1v54X1 ILE 38 HG12 -0.28 -0.01 -0.03 -0.04 1.49 1.13 1v54X1 ILE 38 HG13 -0.18 -0.03 -0.13 -0.04 1.21 0.83 1v54X1 ILE 38 HG23 -1.31 -0.02 -0.23 -0.04 0.93 -0.67 1v54X1 ILE 38 HD13 -0.19 0.05 -0.05 -0.04 0.88 0.66 1v54X1 GLU 39 H -0.29 0.17 0.15 -0.55 8.60 8.08 1v54X1 GLU 39 HA -0.11 0.10 0.82 -0.75 4.29 4.34 1v54X1 GLU 39 HB2 -0.09 0.07 0.09 -0.04 2.09 2.11 1v54X1 GLU 39 HB3 -0.13 0.01 0.19 -0.04 1.99 2.01 1v54X1 GLU 39 HG2 -0.04 0.02 0.01 -0.04 2.34 2.28 1v54X1 GLU 39 HG3 -0.03 -0.03 -0.17 -0.04 2.34 2.06 1v54X1 TRP 40 H 0.09 0.22 0.12 -0.55 7.97 7.85 1v54X1 TRP 40 HA 0.00 0.13 0.56 -0.75 4.62 4.55 1v54X1 TRP 40 HB2 -0.00 -0.01 0.05 -0.04 3.23 3.23 1v54X1 TRP 40 HB3 0.00 -0.01 -0.00 -0.04 3.23 3.18 1v54X1 TRP 40 HD1 -0.01 0.01 0.07 -0.04 7.22 7.26 1v54X1 TRP 40 HE1 -0.01 0.54 0.19 -0.04 10.20 10.88 1v54X1 TRP 40 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 1v54X1 TRP 40 HZ2 0.03 -0.02 0.01 -0.04 7.44 7.42 1v54X1 TRP 40 HZ3 0.05 -0.03 -0.02 -0.04 7.13 7.09 1v54X1 TRP 40 HH2 0.11 -0.03 -0.03 -0.04 7.19 7.19 1v54X1 ASN 41 H 0.11 -0.03 -0.10 -0.55 8.53 7.97 1v54X1 ASN 41 HA 0.06 0.01 0.30 -0.75 4.76 4.38 1v54X1 ASN 41 HB2 0.02 -0.04 -0.16 -0.04 2.88 2.66 1v54X1 ASN 41 HB3 0.05 0.12 0.02 -0.04 2.79 2.94 1v54X1 ASN 41 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.95 1v54X1 ASN 41 HD22 0.02 0.00 0.02 -0.04 7.74 7.75 1v54X1 PRO 42 HA 0.06 0.09 0.47 -0.51 4.44 4.55 1v54X1 PRO 42 HB2 0.03 0.09 0.00 -0.04 2.28 2.36 1v54X1 PRO 42 HB3 0.05 0.00 0.03 -0.04 2.02 2.07 1v54X1 PRO 42 HG2 0.05 0.06 -0.10 -0.04 2.03 2.00 1v54X1 PRO 42 HG3 0.07 0.04 -0.01 -0.04 2.03 2.09 1v54X1 PRO 42 HD2 0.10 0.02 0.13 -0.04 3.68 3.89 1v54X1 PRO 42 HD3 0.19 0.03 -0.07 -0.04 3.65 3.76 1v54X1 SER 43 H 0.02 0.07 0.13 -0.55 8.46 8.13 1v54X1 SER 43 HA 0.02 0.13 0.42 -0.75 4.49 4.30 1v54X1 SER 43 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1v54X1 SER 43 HB3 0.01 0.04 0.15 -0.04 3.93 4.08 1v54X1 PRO 44 HA 0.01 0.11 0.50 -0.51 4.44 4.55 1v54X1 PRO 44 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 1v54X1 PRO 44 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1v54X1 PRO 44 HG2 -0.00 0.02 0.06 -0.04 2.03 2.07 1v54X1 PRO 44 HG3 0.01 0.12 0.04 -0.04 2.03 2.15 1v54X1 PRO 44 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1v54X1 PRO 44 HD3 0.01 0.24 0.22 -0.04 3.65 4.08 1v54X1 VAL 45 H 0.01 0.07 -0.19 -0.55 8.24 7.57 1v54X1 VAL 45 HA 0.01 0.01 0.38 -0.75 4.13 3.77 1v54X1 VAL 45 HB 0.00 0.01 0.08 -0.04 2.12 2.16 1v54X1 VAL 45 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 1v54X1 VAL 45 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 1v54X1 GLY 46 H 0.01 0.12 0.21 -0.55 8.43 8.22 1v54X1 GLY 46 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1v54X1 GLY 46 HA3 0.00 0.08 0.40 -0.51 4.01 3.99 1v54X1 ARG 47 H 0.01 0.46 -0.55 -0.55 8.46 7.83 1v54X1 ARG 47 HA 0.01 0.21 1.09 -0.75 4.34 4.90 1v54X1 ARG 47 HB2 0.01 -0.07 0.02 -0.04 1.90 1.83 1v54X1 ARG 47 HB3 0.01 -0.00 -0.10 -0.04 1.80 1.66 1v54X1 ARG 47 HG2 0.01 0.27 -0.04 -0.04 1.67 1.87 1v54X1 ARG 47 HG3 0.01 -0.08 0.04 -0.04 1.67 1.60 1v54X1 ARG 47 HD2 0.02 -0.07 -0.14 -0.04 3.22 2.98 1v54X1 ARG 47 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.05 1v54X1 VAL 48 H 0.01 0.53 0.22 -0.55 8.24 8.46 1v54X1 VAL 48 HA 0.02 0.17 0.90 -0.75 4.13 4.47 1v54X1 VAL 48 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1v54X1 VAL 48 HG13 0.02 -0.02 -0.33 -0.04 0.97 0.59 1v54X1 VAL 48 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 1v54X1 THR 49 H 0.02 0.18 0.10 -0.55 8.28 8.03 1v54X1 THR 49 HA 0.02 0.13 0.65 -0.75 4.39 4.44 1v54X1 THR 49 HB 0.02 -0.04 0.15 -0.04 4.32 4.42 1v54X1 THR 49 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1v54X1 PRO 50 HA 0.05 -0.01 0.37 -0.51 4.44 4.34 1v54X1 PRO 50 HB2 0.05 -0.02 0.01 -0.04 2.28 2.29 1v54X1 PRO 50 HB3 0.06 0.01 0.02 -0.04 2.02 2.08 1v54X1 PRO 50 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 1v54X1 PRO 50 HG3 0.03 0.04 0.03 -0.04 2.03 2.08 1v54X1 PRO 50 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1v54X1 PRO 50 HD3 0.02 0.39 0.30 -0.04 3.65 4.32 1v54X1 LYS 51 H 0.08 0.15 0.18 -0.55 8.42 8.28 1v54X1 LYS 51 HA 0.05 0.14 0.89 -0.75 4.32 4.65 1v54X1 LYS 51 HB2 0.04 0.09 -0.00 -0.04 1.87 1.96 1v54X1 LYS 51 HB3 0.07 -0.03 0.09 -0.04 1.79 1.88 1v54X1 LYS 51 HG2 0.06 0.21 -0.15 -0.04 1.46 1.54 1v54X1 LYS 51 HG3 0.04 -0.10 0.09 -0.04 1.46 1.45 1v54X1 LYS 51 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1v54X1 LYS 51 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 1v54X1 LYS 51 HE2 0.03 0.06 0.01 -0.04 2.99 3.05 1v54X1 LYS 51 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1v54X1 GLU 52 H 0.04 0.13 0.12 -0.55 8.60 8.34 1v54X1 GLU 52 HA 0.01 -0.03 0.39 -0.75 4.29 3.92 1v54X1 GLU 52 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1v54X1 GLU 52 HB3 -0.11 -0.06 -0.02 -0.04 1.99 1.76 1v54X1 GLU 52 HG2 -0.00 0.02 0.10 -0.04 2.34 2.41 1v54X1 GLU 52 HG3 -0.04 0.03 0.03 -0.04 2.34 2.33 1v54X1 TRP 53 H -0.39 -0.07 0.23 -0.55 7.97 7.20 1v54X1 TRP 53 HA 0.00 0.26 0.94 -0.75 4.62 5.06 1v54X1 TRP 53 HB2 0.00 0.02 0.02 -0.04 3.23 3.23 1v54X1 TRP 53 HB3 0.00 0.10 -0.01 -0.04 3.23 3.28 1v54X1 TRP 53 HD1 0.00 0.12 0.07 -0.04 7.22 7.36 1v54X1 TRP 53 HE1 0.00 0.01 0.01 -0.04 10.20 10.19 1v54X1 TRP 53 HE3 0.00 0.04 -0.27 -0.04 7.59 7.32 1v54X1 TRP 53 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 1v54X1 TRP 53 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 1v54X1 TRP 53 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 1v54X1 ARG 54 H -1.41 -0.06 0.08 -0.55 8.46 6.52 1v54X1 ARG 54 HA -0.61 0.16 0.32 -0.75 4.34 3.46 1v54X1 ARG 54 HB2 -1.99 0.03 0.07 -0.04 1.90 -0.03 1v54X1 ARG 54 HB3 -1.02 -0.04 0.11 -0.04 1.80 0.81 1v54X1 ARG 54 HG2 -0.36 0.04 0.05 -0.04 1.67 1.36 1v54X1 ARG 54 HG3 -0.44 0.02 0.03 -0.04 1.67 1.24 1v54X1 ARG 54 HD2 -0.36 -0.04 0.02 -0.04 3.22 2.80 1v54X1 ARG 54 HD3 -0.22 0.02 0.01 -0.04 3.22 2.99