============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 23 1.000 32.620 311.789 204.698 -99.200 -91.000 PHE 26 1.000 38.521 316.894 202.973 -99.200 -91.000 TRP 32 1.040 30.168 327.287 193.224 -99.200 -91.000 TRP6 32 1.020 31.823 328.712 192.332 -99.200 -91.000 TYR 35 0.840 26.087 322.851 188.663 -99.200 -91.000 HIS 36 0.900 28.905 326.905 189.176 -99.200 -91.000 TYR 40 0.840 34.635 328.074 186.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v55M1 ILE 1 HA 0.00 -0.08 0.19 -0.75 4.18 3.54 1v55M1 ILE 1 HB 0.00 -0.03 0.04 -0.04 1.89 1.87 1v55M1 ILE 1 HG12 0.00 0.07 -0.25 -0.04 1.49 1.27 1v55M1 ILE 1 HG13 0.00 -0.04 0.06 -0.04 1.21 1.19 1v55M1 ILE 1 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1v55M1 ILE 1 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1v55M1 THR 2 H 0.00 0.14 0.14 -0.55 8.28 8.01 1v55M1 THR 2 HA 0.00 0.22 0.93 -0.75 4.39 4.79 1v55M1 THR 2 HB 0.00 0.02 0.08 -0.04 4.32 4.37 1v55M1 THR 2 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1v55M1 ALA 3 H 0.00 0.29 0.17 -0.55 8.40 8.31 1v55M1 ALA 3 HA 0.00 0.12 0.73 -0.75 4.34 4.43 1v55M1 ALA 3 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1v55M1 LYS 4 H 0.00 0.08 0.12 -0.55 8.42 8.07 1v55M1 LYS 4 HA 0.00 0.18 0.79 -0.75 4.32 4.54 1v55M1 LYS 4 HB2 0.00 0.09 0.16 -0.04 1.87 2.07 1v55M1 LYS 4 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1v55M1 LYS 4 HG2 0.00 -0.10 0.11 -0.04 1.46 1.43 1v55M1 LYS 4 HG3 0.00 0.11 -0.02 -0.04 1.46 1.50 1v55M1 LYS 4 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 1v55M1 LYS 4 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1v55M1 LYS 4 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1v55M1 LYS 4 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1v55M1 PRO 5 HA 0.00 0.02 0.53 -0.51 4.44 4.48 1v55M1 PRO 5 HB2 0.00 0.05 0.00 -0.04 2.28 2.30 1v55M1 PRO 5 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1v55M1 PRO 5 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 1v55M1 PRO 5 HG3 0.00 0.04 0.07 -0.04 2.03 2.11 1v55M1 PRO 5 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1v55M1 PRO 5 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 1v55M1 ALA 6 H 0.00 0.06 0.11 -0.55 8.40 8.03 1v55M1 ALA 6 HA 0.00 0.03 0.36 -0.75 4.34 3.98 1v55M1 ALA 6 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 1v55M1 LYS 7 H 0.00 0.10 0.14 -0.55 8.42 8.11 1v55M1 LYS 7 HA 0.00 0.15 0.57 -0.75 4.32 4.29 1v55M1 LYS 7 HB2 0.00 -0.05 0.11 -0.04 1.87 1.88 1v55M1 LYS 7 HB3 0.00 0.01 -0.02 -0.04 1.79 1.75 1v55M1 LYS 7 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 1v55M1 LYS 7 HG3 0.00 0.06 0.03 -0.04 1.46 1.50 1v55M1 LYS 7 HD2 0.00 -0.01 0.02 -0.04 1.69 1.65 1v55M1 LYS 7 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1v55M1 LYS 7 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1v55M1 LYS 7 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1v55M1 THR 8 H 0.00 0.00 -0.22 -0.55 8.28 7.51 1v55M1 THR 8 HA 0.00 0.20 0.60 -0.75 4.39 4.43 1v55M1 THR 8 HB 0.00 0.03 0.07 -0.04 4.32 4.38 1v55M1 THR 8 HG23 0.00 -0.00 -0.14 -0.04 1.22 1.04 1v55M1 PRO 9 HA -0.00 -0.05 0.26 -0.51 4.44 4.14 1v55M1 PRO 9 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.14 1v55M1 PRO 9 HB3 -0.00 0.01 0.00 -0.04 2.02 2.00 1v55M1 PRO 9 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.02 1v55M1 PRO 9 HG3 -0.00 0.11 -0.02 -0.04 2.03 2.07 1v55M1 PRO 9 HD2 -0.00 0.08 -0.01 -0.04 3.68 3.71 1v55M1 PRO 9 HD3 0.00 0.29 -0.34 -0.04 3.65 3.56 1v55M1 THR 10 H -0.00 0.16 0.09 -0.55 8.28 7.99 1v55M1 THR 10 HA -0.00 0.13 0.88 -0.75 4.39 4.64 1v55M1 THR 10 HB -0.00 -0.02 0.18 -0.04 4.32 4.44 1v55M1 THR 10 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 1v55M1 SER 11 H -0.00 0.19 0.05 -0.55 8.46 8.14 1v55M1 SER 11 HA -0.01 0.18 0.47 -0.75 4.49 4.38 1v55M1 SER 11 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 1v55M1 SER 11 HB3 -0.00 0.13 0.10 -0.04 3.93 4.11 1v55M1 PRO 12 HA -0.01 0.12 0.45 -0.51 4.44 4.48 1v55M1 PRO 12 HB2 -0.01 0.01 0.12 -0.04 2.28 2.35 1v55M1 PRO 12 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1v55M1 PRO 12 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 1v55M1 PRO 12 HG3 -0.01 0.10 0.11 -0.04 2.03 2.18 1v55M1 PRO 12 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1v55M1 PRO 12 HD3 -0.01 0.18 0.23 -0.04 3.65 4.02 1v55M1 LYS 13 H -0.01 0.13 -0.18 -0.55 8.42 7.81 1v55M1 LYS 13 HA -0.02 0.10 0.34 -0.75 4.32 4.00 1v55M1 LYS 13 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 1v55M1 LYS 13 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.75 1v55M1 LYS 13 HG2 -0.01 0.01 0.03 -0.04 1.46 1.46 1v55M1 LYS 13 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1v55M1 LYS 13 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 1v55M1 LYS 13 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 1v55M1 LYS 13 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1v55M1 LYS 13 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 1v55M1 GLU 14 H -0.01 0.05 -0.28 -0.55 8.60 7.82 1v55M1 GLU 14 HA -0.01 0.08 0.45 -0.75 4.29 4.06 1v55M1 GLU 14 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 1v55M1 GLU 14 HB3 -0.00 0.05 0.04 -0.04 1.99 2.03 1v55M1 GLU 14 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 1v55M1 GLU 14 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.26 1v55M1 GLN 15 H -0.01 0.54 -0.24 -0.55 8.47 8.21 1v55M1 GLN 15 HA -0.02 0.02 0.47 -0.75 4.36 4.08 1v55M1 GLN 15 HB2 -0.02 0.07 0.12 -0.04 2.15 2.28 1v55M1 GLN 15 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 1v55M1 GLN 15 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.30 1v55M1 GLN 15 HG3 -0.01 0.13 -0.14 -0.04 2.39 2.33 1v55M1 GLN 15 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 1v55M1 GLN 15 HE22 -0.01 0.48 0.02 -0.04 7.69 8.15 1v55M1 ALA 16 H -0.03 0.57 -0.11 -0.55 8.40 8.28 1v55M1 ALA 16 HA -0.07 0.01 0.42 -0.75 4.34 3.95 1v55M1 ALA 16 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1v55M1 ILE 17 H -0.02 0.41 -0.26 -0.55 8.25 7.83 1v55M1 ILE 17 HA -0.02 0.02 0.45 -0.75 4.18 3.87 1v55M1 ILE 17 HB -0.01 0.15 0.19 -0.04 1.89 2.18 1v55M1 ILE 17 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.42 1v55M1 ILE 17 HG13 -0.01 0.23 0.11 -0.04 1.21 1.50 1v55M1 ILE 17 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 1v55M1 ILE 17 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 1v55M1 GLY 18 H -0.01 0.55 -0.02 -0.55 8.43 8.39 1v55M1 GLY 18 HA2 0.01 0.02 0.43 -0.51 4.01 3.95 1v55M1 GLY 18 HA3 0.00 0.06 0.34 -0.51 4.01 3.91 1v55M1 LEU 19 H -0.05 0.69 -0.10 -0.55 8.37 8.35 1v55M1 LEU 19 HA -0.06 0.01 0.42 -0.75 4.35 3.96 1v55M1 LEU 19 HB2 -0.12 0.05 0.13 -0.04 1.64 1.65 1v55M1 LEU 19 HB3 -0.18 0.07 0.18 -0.04 1.64 1.67 1v55M1 LEU 19 HG -0.70 -0.01 -0.12 -0.04 1.64 0.77 1v55M1 LEU 19 HD13 -0.32 -0.02 0.05 -0.04 0.93 0.60 1v55M1 LEU 19 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.63 1v55M1 SER 20 H -0.09 0.59 -0.10 -0.55 8.46 8.31 1v55M1 SER 20 HA -0.10 -0.01 0.42 -0.75 4.49 4.05 1v55M1 SER 20 HB2 -0.03 0.09 0.21 -0.04 3.95 4.18 1v55M1 SER 20 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.85 1v55M1 VAL 21 H 0.01 0.65 -0.08 -0.55 8.24 8.26 1v55M1 VAL 21 HA 0.05 -0.01 0.41 -0.75 4.13 3.83 1v55M1 VAL 21 HB 0.04 0.09 0.16 -0.04 2.12 2.38 1v55M1 VAL 21 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1v55M1 VAL 21 HG23 0.02 0.06 0.08 -0.04 0.95 1.06 1v55M1 THR 22 H 0.09 0.55 -0.22 -0.55 8.28 8.16 1v55M1 THR 22 HA 0.20 -0.00 0.39 -0.75 4.39 4.22 1v55M1 THR 22 HB 0.24 0.10 0.21 -0.04 4.32 4.83 1v55M1 THR 22 HG23 0.23 -0.03 -0.08 -0.04 1.22 1.30 1v55M1 PHE 23 H 0.39 0.70 0.04 -0.55 8.34 8.91 1v55M1 PHE 23 HA 0.00 -0.00 0.46 -0.75 4.62 4.33 1v55M1 PHE 23 HB2 0.01 0.11 0.21 -0.04 3.15 3.44 1v55M1 PHE 23 HB3 0.01 -0.06 0.07 -0.04 3.06 3.04 1v55M1 PHE 23 HD2 -0.02 -0.04 0.02 -0.04 7.28 7.20 1v55M1 PHE 23 HE2 -0.05 -0.02 0.00 -0.04 7.38 7.28 1v55M1 PHE 23 HZ -0.05 -0.01 -0.00 -0.04 7.32 7.21 1v55M1 LEU 24 H 0.19 0.69 -0.15 -0.55 8.37 8.55 1v55M1 LEU 24 HA 0.13 -0.06 0.36 -0.75 4.35 4.02 1v55M1 LEU 24 HB2 0.09 0.15 0.17 -0.04 1.64 2.01 1v55M1 LEU 24 HB3 0.07 -0.07 0.04 -0.04 1.64 1.64 1v55M1 LEU 24 HG 0.09 0.17 0.08 -0.04 1.64 1.94 1v55M1 LEU 24 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 1v55M1 LEU 24 HD23 0.08 -0.03 0.00 -0.04 0.89 0.90 1v55M1 SER 25 H 0.17 0.53 -0.18 -0.55 8.46 8.44 1v55M1 SER 25 HA 0.04 -0.00 0.46 -0.75 4.49 4.24 1v55M1 SER 25 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 1v55M1 SER 25 HB3 0.06 0.02 0.14 -0.04 3.93 4.11 1v55M1 PHE 26 H 0.34 0.36 -0.27 -0.55 8.34 8.22 1v55M1 PHE 26 HA 0.01 0.09 0.70 -0.75 4.62 4.67 1v55M1 PHE 26 HB2 -0.05 0.14 0.20 -0.04 3.15 3.41 1v55M1 PHE 26 HB3 -0.05 -0.05 -0.02 -0.04 3.06 2.90 1v55M1 PHE 26 HD2 -0.01 0.13 0.03 -0.04 7.28 7.38 1v55M1 PHE 26 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1v55M1 PHE 26 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.23 1v55M1 LEU 27 H 0.18 0.51 0.12 -0.55 8.37 8.63 1v55M1 LEU 27 HA 0.11 0.06 0.56 -0.75 4.35 4.32 1v55M1 LEU 27 HB2 0.11 0.03 0.09 -0.04 1.64 1.83 1v55M1 LEU 27 HB3 0.08 -0.05 0.05 -0.04 1.64 1.68 1v55M1 LEU 27 HG 0.05 0.14 0.12 -0.04 1.64 1.91 1v55M1 LEU 27 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.91 1v55M1 LEU 27 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1v55M1 LEU 28 H 0.09 0.62 0.03 -0.55 8.37 8.57 1v55M1 LEU 28 HA 0.10 0.02 0.36 -0.75 4.35 4.07 1v55M1 LEU 28 HB2 0.04 0.13 0.16 -0.04 1.64 1.94 1v55M1 LEU 28 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 1v55M1 LEU 28 HG 0.07 0.11 0.16 -0.04 1.64 1.94 1v55M1 LEU 28 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1v55M1 LEU 28 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 1v55M1 PRO 29 HA 0.09 0.03 0.39 -0.51 4.44 4.44 1v55M1 PRO 29 HB2 0.03 0.05 0.06 -0.04 2.28 2.38 1v55M1 PRO 29 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 1v55M1 PRO 29 HG2 -0.03 0.19 0.11 -0.04 2.03 2.27 1v55M1 PRO 29 HG3 -0.03 -0.02 0.08 -0.04 2.03 2.02 1v55M1 PRO 29 HD2 0.05 0.21 -0.33 -0.04 3.68 3.57 1v55M1 PRO 29 HD3 0.04 0.13 0.08 -0.04 3.65 3.86 1v55M1 ALA 30 H 0.10 0.35 -0.19 -0.55 8.40 8.11 1v55M1 ALA 30 HA 0.14 0.01 0.43 -0.75 4.34 4.16 1v55M1 ALA 30 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 1v55M1 GLY 31 H 0.14 0.59 -0.17 -0.55 8.43 8.44 1v55M1 GLY 31 HA2 0.12 -0.04 0.39 -0.51 4.01 3.98 1v55M1 GLY 31 HA3 0.13 0.10 0.34 -0.51 4.01 4.08 1v55M1 TRP 32 H 0.36 0.63 -0.12 -0.55 7.97 8.29 1v55M1 TRP 32 HA 0.16 -0.01 0.42 -0.75 4.62 4.43 1v55M1 TRP 32 HB2 0.06 0.04 0.12 -0.04 3.23 3.41 1v55M1 TRP 32 HB3 0.09 0.13 0.19 -0.04 3.23 3.60 1v55M1 TRP 32 HD1 0.07 -0.01 0.01 -0.04 7.22 7.24 1v55M1 TRP 32 HE1 -0.10 -0.02 -0.02 -0.04 10.20 10.03 1v55M1 TRP 32 HE3 0.11 0.05 -0.13 -0.04 7.59 7.59 1v55M1 TRP 32 HZ2 -0.19 -0.01 -0.03 -0.04 7.44 7.17 1v55M1 TRP 32 HZ3 0.07 -0.00 -0.05 -0.04 7.13 7.11 1v55M1 TRP 32 HH2 0.00 0.00 -0.03 -0.04 7.19 7.12 1v55M1 VAL 33 H 0.46 0.55 -0.03 -0.55 8.24 8.67 1v55M1 VAL 33 HA 0.30 0.01 0.38 -0.75 4.13 4.07 1v55M1 VAL 33 HB 0.23 0.08 0.17 -0.04 2.12 2.56 1v55M1 VAL 33 HG13 0.22 -0.02 -0.09 -0.04 0.97 1.04 1v55M1 VAL 33 HG23 0.40 0.05 0.06 -0.04 0.95 1.41 1v55M1 LEU 34 H 0.16 0.65 -0.07 -0.55 8.37 8.56 1v55M1 LEU 34 HA 0.06 -0.01 0.39 -0.75 4.35 4.02 1v55M1 LEU 34 HB2 0.10 0.21 0.16 -0.04 1.64 2.07 1v55M1 LEU 34 HB3 0.05 -0.03 -0.05 -0.04 1.64 1.57 1v55M1 LEU 34 HG 0.04 -0.05 0.03 -0.04 1.64 1.62 1v55M1 LEU 34 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.96 1v55M1 LEU 34 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 1v55M1 TYR 35 H 0.11 0.59 -0.20 -0.55 8.29 8.24 1v55M1 TYR 35 HA -0.18 -0.00 0.55 -0.75 4.56 4.17 1v55M1 TYR 35 HB2 -0.11 0.05 0.16 -0.04 3.06 3.11 1v55M1 TYR 35 HB3 -0.31 0.14 0.21 -0.04 2.98 2.98 1v55M1 TYR 35 HD2 -0.85 0.02 -0.11 -0.04 7.15 6.17 1v55M1 TYR 35 HE2 -0.24 -0.02 -0.02 -0.04 6.85 6.53 1v55M1 HIS 36 H -0.16 0.52 -0.16 -0.55 8.41 8.07 1v55M1 HIS 36 HA -0.41 0.06 0.64 -0.75 4.63 4.16 1v55M1 HIS 36 HB2 -0.88 0.13 0.11 -0.04 3.26 2.59 1v55M1 HIS 36 HB3 -0.92 -0.09 0.15 -0.04 3.20 2.30 1v55M1 HIS 36 HD2 -0.22 -0.03 -0.00 -0.04 6.97 6.67 1v55M1 HIS 36 HE1 -0.53 -0.04 0.01 -0.04 7.75 7.14 1v55M1 LEU 37 H -0.23 0.38 -0.64 -0.55 8.37 7.34 1v55M1 LEU 37 HA -0.09 0.06 0.34 -0.75 4.35 3.91 1v55M1 LEU 37 HB2 -0.09 0.27 0.17 -0.04 1.64 1.94 1v55M1 LEU 37 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.44 1v55M1 LEU 37 HG 0.06 0.06 0.04 -0.04 1.64 1.75 1v55M1 LEU 37 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1v55M1 LEU 37 HD23 0.17 -0.02 0.03 -0.04 0.89 1.03 1v55M1 ASP 38 H -0.23 0.23 -0.13 -0.55 8.40 7.73 1v55M1 ASP 38 HA -0.09 0.04 0.48 -0.75 4.63 4.31 1v55M1 ASP 38 HB2 -0.18 0.04 0.12 -0.04 2.71 2.66 1v55M1 ASP 38 HB3 -0.13 0.05 -0.03 -0.04 2.70 2.54 1v55M1 ASN 39 H -0.31 0.19 -0.38 -0.55 8.53 7.48 1v55M1 ASN 39 HA -0.10 0.05 0.32 -0.75 4.76 4.28 1v55M1 ASN 39 HB2 -0.46 0.21 0.05 -0.04 2.88 2.64 1v55M1 ASN 39 HB3 -0.10 -0.04 0.04 -0.04 2.79 2.64 1v55M1 ASN 39 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.96 1v55M1 ASN 39 HD22 0.03 -0.00 0.01 -0.04 7.74 7.73 1v55M1 TYR 40 H -0.28 0.28 -0.37 -0.55 8.29 7.37 1v55M1 TYR 40 HA -0.01 0.09 0.61 -0.75 4.56 4.50 1v55M1 TYR 40 HB2 -0.01 0.06 0.11 -0.04 3.06 3.18 1v55M1 TYR 40 HB3 0.00 -0.05 -0.02 -0.04 2.98 2.87 1v55M1 TYR 40 HD2 -0.01 -0.00 -0.10 -0.04 7.15 6.99 1v55M1 TYR 40 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 1v55M1 LYS 41 H 0.05 0.48 0.05 -0.55 8.42 8.45 1v55M1 LYS 41 HA 0.05 -0.03 0.36 -0.75 4.32 3.94 1v55M1 LYS 41 HB2 -0.01 0.05 0.18 -0.04 1.87 2.05 1v55M1 LYS 41 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 1v55M1 LYS 41 HG2 0.03 -0.05 0.05 -0.04 1.46 1.44 1v55M1 LYS 41 HG3 0.02 0.31 0.09 -0.04 1.46 1.85 1v55M1 LYS 41 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 1v55M1 LYS 41 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 1v55M1 LYS 41 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.96 1v55M1 LYS 41 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 1v55M1 LYS 42 H 0.00 0.34 -0.22 -0.55 8.42 7.99 1v55M1 LYS 42 HA 0.02 0.18 1.04 -0.75 4.32 4.80 1v55M1 LYS 42 HB2 -0.00 -0.06 -0.07 -0.04 1.87 1.70 1v55M1 LYS 42 HB3 -0.01 -0.01 0.16 -0.04 1.79 1.89 1v55M1 LYS 42 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1v55M1 LYS 42 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.33 1v55M1 LYS 42 HD2 0.01 0.06 0.01 -0.04 1.69 1.72 1v55M1 LYS 42 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 1v55M1 LYS 42 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 1v55M1 LYS 42 HE3 0.01 0.03 0.16 -0.04 2.99 3.15 1v55M1 SER 43 H 0.03 0.34 -0.09 -0.55 8.46 8.19 1v55M1 SER 43 HA 0.02 0.04 0.24 -0.75 4.49 4.04 1v55M1 SER 43 HB2 0.06 0.21 -0.03 -0.04 3.95 4.15 1v55M1 SER 43 HB3 0.05 -0.12 0.10 -0.04 3.93 3.92