============================================================================= 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 33.077 313.028 204.406 -99.200 -91.000 PHE 26 1.000 38.883 318.234 202.715 -99.200 -91.000 TRP 32 1.040 30.310 328.683 193.120 -99.200 -91.000 TRP6 32 1.020 31.959 330.128 192.201 -99.200 -91.000 TYR 35 0.840 26.389 324.281 188.403 -99.200 -91.000 HIS 36 0.900 29.271 328.281 189.060 -99.200 -91.000 TYR 40 0.840 34.930 329.453 186.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ablM1 ILE 1 HA 0.00 -0.09 0.19 -0.75 4.18 3.54 3ablM1 ILE 1 HB 0.00 -0.04 0.06 -0.04 1.89 1.87 3ablM1 ILE 1 HG12 0.00 0.11 -0.17 -0.04 1.49 1.39 3ablM1 ILE 1 HG13 0.00 -0.04 0.08 -0.04 1.21 1.22 3ablM1 ILE 1 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 3ablM1 ILE 1 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 3ablM1 THR 2 H 0.00 0.08 0.12 -0.55 8.28 7.94 3ablM1 THR 2 HA 0.00 0.22 0.76 -0.75 4.39 4.62 3ablM1 THR 2 HB 0.00 0.01 0.08 -0.04 4.32 4.37 3ablM1 THR 2 HG23 0.00 0.00 -0.03 -0.04 1.22 1.15 3ablM1 ALA 3 H 0.00 0.36 0.18 -0.55 8.40 8.39 3ablM1 ALA 3 HA 0.00 0.11 0.75 -0.75 4.34 4.45 3ablM1 ALA 3 HB3 0.00 0.02 -0.15 -0.04 1.41 1.24 3ablM1 LYS 4 H 0.00 0.09 0.12 -0.55 8.42 8.07 3ablM1 LYS 4 HA 0.00 0.15 0.74 -0.75 4.32 4.45 3ablM1 LYS 4 HB2 0.00 0.26 0.04 -0.04 1.87 2.13 3ablM1 LYS 4 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 3ablM1 LYS 4 HG2 0.00 -0.12 0.12 -0.04 1.46 1.42 3ablM1 LYS 4 HG3 0.00 -0.00 0.05 -0.04 1.46 1.47 3ablM1 LYS 4 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 3ablM1 LYS 4 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 3ablM1 LYS 4 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3ablM1 LYS 4 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3ablM1 PRO 5 HA 0.00 0.04 0.46 -0.51 4.44 4.44 3ablM1 PRO 5 HB2 0.00 0.08 -0.09 -0.04 2.28 2.23 3ablM1 PRO 5 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 3ablM1 PRO 5 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 3ablM1 PRO 5 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 3ablM1 PRO 5 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 3ablM1 PRO 5 HD3 0.00 0.16 0.22 -0.04 3.65 3.99 3ablM1 ALA 6 H 0.00 0.06 0.12 -0.55 8.40 8.03 3ablM1 ALA 6 HA 0.00 0.05 0.34 -0.75 4.34 3.98 3ablM1 ALA 6 HB3 0.00 -0.01 -0.06 -0.04 1.41 1.30 3ablM1 LYS 7 H 0.00 0.12 0.13 -0.55 8.42 8.11 3ablM1 LYS 7 HA 0.00 0.14 0.61 -0.75 4.32 4.32 3ablM1 LYS 7 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 3ablM1 LYS 7 HB3 0.00 0.02 -0.07 -0.04 1.79 1.70 3ablM1 LYS 7 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 3ablM1 LYS 7 HG3 0.00 0.05 0.03 -0.04 1.46 1.51 3ablM1 LYS 7 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 3ablM1 LYS 7 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3ablM1 LYS 7 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3ablM1 LYS 7 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3ablM1 THR 8 H 0.00 0.05 -0.26 -0.55 8.28 7.53 3ablM1 THR 8 HA 0.00 0.22 0.69 -0.75 4.39 4.55 3ablM1 THR 8 HB 0.00 0.03 0.09 -0.04 4.32 4.40 3ablM1 THR 8 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 3ablM1 PRO 9 HA -0.00 -0.04 0.33 -0.51 4.44 4.21 3ablM1 PRO 9 HB2 -0.00 -0.03 -0.10 -0.04 2.28 2.11 3ablM1 PRO 9 HB3 -0.00 0.01 0.01 -0.04 2.02 1.99 3ablM1 PRO 9 HG2 -0.00 0.02 0.00 -0.04 2.03 2.01 3ablM1 PRO 9 HG3 -0.00 0.11 0.01 -0.04 2.03 2.10 3ablM1 PRO 9 HD2 -0.00 0.12 -0.01 -0.04 3.68 3.74 3ablM1 PRO 9 HD3 0.00 0.29 -0.51 -0.04 3.65 3.39 3ablM1 THR 10 H -0.00 0.17 0.13 -0.55 8.28 8.03 3ablM1 THR 10 HA -0.00 0.15 0.84 -0.75 4.39 4.62 3ablM1 THR 10 HB -0.00 -0.03 0.17 -0.04 4.32 4.42 3ablM1 THR 10 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 3ablM1 SER 11 H -0.00 0.12 0.11 -0.55 8.46 8.14 3ablM1 SER 11 HA -0.01 0.18 0.12 -0.75 4.49 4.03 3ablM1 SER 11 HB2 -0.01 0.06 0.15 -0.04 3.95 4.11 3ablM1 SER 11 HB3 -0.00 0.12 0.07 -0.04 3.93 4.08 3ablM1 PRO 12 HA -0.01 0.12 0.53 -0.51 4.44 4.56 3ablM1 PRO 12 HB2 -0.01 -0.00 0.12 -0.04 2.28 2.35 3ablM1 PRO 12 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 3ablM1 PRO 12 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 3ablM1 PRO 12 HG3 -0.01 0.09 0.12 -0.04 2.03 2.20 3ablM1 PRO 12 HD2 -0.01 0.09 0.24 -0.04 3.68 3.97 3ablM1 PRO 12 HD3 -0.01 0.21 0.17 -0.04 3.65 3.99 3ablM1 LYS 13 H -0.01 0.12 -0.18 -0.55 8.42 7.80 3ablM1 LYS 13 HA -0.02 0.12 0.33 -0.75 4.32 4.00 3ablM1 LYS 13 HB2 -0.01 0.01 0.09 -0.04 1.87 1.92 3ablM1 LYS 13 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 3ablM1 LYS 13 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 3ablM1 LYS 13 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 3ablM1 LYS 13 HD2 -0.01 -0.02 -0.19 -0.04 1.69 1.44 3ablM1 LYS 13 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.63 3ablM1 LYS 13 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3ablM1 LYS 13 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 3ablM1 GLU 14 H -0.01 0.03 -0.19 -0.55 8.60 7.88 3ablM1 GLU 14 HA -0.01 0.08 0.57 -0.75 4.29 4.18 3ablM1 GLU 14 HB2 -0.01 0.03 0.04 -0.04 2.09 2.12 3ablM1 GLU 14 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 3ablM1 GLU 14 HG2 -0.00 0.04 0.05 -0.04 2.34 2.39 3ablM1 GLU 14 HG3 -0.00 -0.10 0.09 -0.04 2.34 2.28 3ablM1 GLN 15 H -0.01 0.55 -0.29 -0.55 8.47 8.18 3ablM1 GLN 15 HA -0.01 0.01 0.40 -0.75 4.36 4.00 3ablM1 GLN 15 HB2 -0.02 0.07 0.15 -0.04 2.15 2.30 3ablM1 GLN 15 HB3 -0.03 -0.04 0.03 -0.04 2.02 1.95 3ablM1 GLN 15 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 3ablM1 GLN 15 HG3 -0.01 0.20 -0.17 -0.04 2.39 2.37 3ablM1 GLN 15 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 3ablM1 GLN 15 HE22 -0.01 0.32 0.02 -0.04 7.69 7.99 3ablM1 ALA 16 H -0.03 0.57 -0.05 -0.55 8.40 8.34 3ablM1 ALA 16 HA -0.07 -0.00 0.45 -0.75 4.34 3.96 3ablM1 ALA 16 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 3ablM1 ILE 17 H -0.02 0.44 -0.24 -0.55 8.25 7.89 3ablM1 ILE 17 HA -0.02 0.04 0.56 -0.75 4.18 4.01 3ablM1 ILE 17 HB -0.01 0.10 0.17 -0.04 1.89 2.11 3ablM1 ILE 17 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.44 3ablM1 ILE 17 HG13 -0.01 0.08 0.06 -0.04 1.21 1.30 3ablM1 ILE 17 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3ablM1 ILE 17 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 3ablM1 GLY 18 H -0.01 0.53 -0.02 -0.55 8.43 8.38 3ablM1 GLY 18 HA2 0.01 0.01 0.43 -0.51 4.01 3.96 3ablM1 GLY 18 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 3ablM1 LEU 19 H -0.05 0.70 -0.08 -0.55 8.37 8.40 3ablM1 LEU 19 HA -0.05 0.02 0.42 -0.75 4.35 3.98 3ablM1 LEU 19 HB2 -0.12 0.02 0.10 -0.04 1.64 1.60 3ablM1 LEU 19 HB3 -0.16 0.06 0.15 -0.04 1.64 1.65 3ablM1 LEU 19 HG -0.75 -0.03 -0.13 -0.04 1.64 0.68 3ablM1 LEU 19 HD13 -0.28 -0.01 0.02 -0.04 0.93 0.63 3ablM1 LEU 19 HD23 -0.25 -0.00 -0.02 -0.04 0.89 0.58 3ablM1 SER 20 H -0.07 0.56 -0.13 -0.55 8.46 8.27 3ablM1 SER 20 HA -0.06 -0.02 0.43 -0.75 4.49 4.08 3ablM1 SER 20 HB2 -0.02 0.11 0.23 -0.04 3.95 4.24 3ablM1 SER 20 HB3 -0.00 -0.07 0.01 -0.04 3.93 3.82 3ablM1 VAL 21 H 0.02 0.73 -0.05 -0.55 8.24 8.39 3ablM1 VAL 21 HA 0.06 0.00 0.52 -0.75 4.13 3.96 3ablM1 VAL 21 HB 0.04 0.08 0.14 -0.04 2.12 2.34 3ablM1 VAL 21 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.86 3ablM1 VAL 21 HG23 0.02 0.05 0.05 -0.04 0.95 1.03 3ablM1 THR 22 H 0.09 0.54 -0.22 -0.55 8.28 8.14 3ablM1 THR 22 HA 0.20 -0.01 0.41 -0.75 4.39 4.23 3ablM1 THR 22 HB 0.20 0.10 0.25 -0.04 4.32 4.84 3ablM1 THR 22 HG23 0.23 -0.02 -0.05 -0.04 1.22 1.34 3ablM1 PHE 23 H 0.36 0.70 0.02 -0.55 8.34 8.87 3ablM1 PHE 23 HA -0.01 -0.01 0.33 -0.75 4.62 4.18 3ablM1 PHE 23 HB2 0.01 0.09 0.19 -0.04 3.15 3.41 3ablM1 PHE 23 HB3 0.01 -0.05 0.06 -0.04 3.06 3.03 3ablM1 PHE 23 HD2 -0.03 -0.04 0.00 -0.04 7.28 7.17 3ablM1 PHE 23 HE2 -0.05 -0.01 0.00 -0.04 7.38 7.27 3ablM1 PHE 23 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 3ablM1 LEU 24 H 0.19 0.60 -0.13 -0.55 8.37 8.48 3ablM1 LEU 24 HA 0.13 -0.08 0.45 -0.75 4.35 4.10 3ablM1 LEU 24 HB2 0.09 0.15 0.17 -0.04 1.64 2.00 3ablM1 LEU 24 HB3 0.07 -0.08 0.07 -0.04 1.64 1.66 3ablM1 LEU 24 HG 0.10 0.10 0.13 -0.04 1.64 1.93 3ablM1 LEU 24 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 3ablM1 LEU 24 HD23 0.07 -0.03 0.02 -0.04 0.89 0.91 3ablM1 SER 25 H 0.18 0.50 -0.26 -0.55 8.46 8.34 3ablM1 SER 25 HA 0.04 -0.00 0.40 -0.75 4.49 4.18 3ablM1 SER 25 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 3ablM1 SER 25 HB3 0.06 0.02 0.12 -0.04 3.93 4.09 3ablM1 PHE 26 H 0.41 0.37 -0.15 -0.55 8.34 8.42 3ablM1 PHE 26 HA 0.01 0.09 0.82 -0.75 4.62 4.78 3ablM1 PHE 26 HB2 -0.05 0.15 0.18 -0.04 3.15 3.39 3ablM1 PHE 26 HB3 -0.04 -0.06 -0.04 -0.04 3.06 2.87 3ablM1 PHE 26 HD2 -0.02 0.11 0.04 -0.04 7.28 7.37 3ablM1 PHE 26 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.31 3ablM1 PHE 26 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 3ablM1 LEU 27 H 0.18 0.53 0.11 -0.55 8.37 8.65 3ablM1 LEU 27 HA 0.11 0.06 0.52 -0.75 4.35 4.28 3ablM1 LEU 27 HB2 0.10 -0.00 0.06 -0.04 1.64 1.76 3ablM1 LEU 27 HB3 0.08 -0.05 0.01 -0.04 1.64 1.64 3ablM1 LEU 27 HG 0.06 0.26 0.11 -0.04 1.64 2.03 3ablM1 LEU 27 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 3ablM1 LEU 27 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3ablM1 LEU 28 H 0.10 0.54 0.07 -0.55 8.37 8.53 3ablM1 LEU 28 HA 0.11 0.02 0.38 -0.75 4.35 4.10 3ablM1 LEU 28 HB2 0.05 0.17 0.13 -0.04 1.64 1.96 3ablM1 LEU 28 HB3 0.06 -0.04 -0.00 -0.04 1.64 1.61 3ablM1 LEU 28 HG 0.08 0.00 0.15 -0.04 1.64 1.83 3ablM1 LEU 28 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 3ablM1 LEU 28 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 3ablM1 PRO 29 HA 0.10 0.06 0.45 -0.51 4.44 4.53 3ablM1 PRO 29 HB2 0.04 0.04 0.08 -0.04 2.28 2.40 3ablM1 PRO 29 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3ablM1 PRO 29 HG2 -0.02 0.19 0.11 -0.04 2.03 2.27 3ablM1 PRO 29 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.02 3ablM1 PRO 29 HD2 0.06 0.20 -0.30 -0.04 3.68 3.59 3ablM1 PRO 29 HD3 0.05 0.15 0.03 -0.04 3.65 3.84 3ablM1 ALA 30 H 0.11 0.32 -0.22 -0.55 8.40 8.06 3ablM1 ALA 30 HA 0.14 -0.00 0.34 -0.75 4.34 4.06 3ablM1 ALA 30 HB3 0.10 0.05 0.11 -0.04 1.41 1.62 3ablM1 GLY 31 H 0.14 0.73 -0.03 -0.55 8.43 8.72 3ablM1 GLY 31 HA2 0.11 -0.03 0.47 -0.51 4.01 4.05 3ablM1 GLY 31 HA3 0.12 0.08 0.30 -0.51 4.01 4.00 3ablM1 TRP 32 H 0.34 0.64 -0.17 -0.55 7.97 8.23 3ablM1 TRP 32 HA 0.14 -0.01 0.57 -0.75 4.62 4.57 3ablM1 TRP 32 HB2 0.06 0.06 0.16 -0.04 3.23 3.47 3ablM1 TRP 32 HB3 0.09 0.15 0.19 -0.04 3.23 3.62 3ablM1 TRP 32 HD1 0.07 -0.02 0.02 -0.04 7.22 7.25 3ablM1 TRP 32 HE1 -0.05 -0.02 -0.01 -0.04 10.20 10.07 3ablM1 TRP 32 HE3 0.13 0.07 -0.20 -0.04 7.59 7.55 3ablM1 TRP 32 HZ2 -0.19 -0.01 -0.02 -0.04 7.44 7.17 3ablM1 TRP 32 HZ3 0.08 -0.01 -0.06 -0.04 7.13 7.11 3ablM1 TRP 32 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.10 3ablM1 VAL 33 H 0.41 0.52 -0.02 -0.55 8.24 8.61 3ablM1 VAL 33 HA 0.32 0.03 0.44 -0.75 4.13 4.16 3ablM1 VAL 33 HB 0.23 0.06 0.18 -0.04 2.12 2.55 3ablM1 VAL 33 HG13 0.22 -0.01 -0.13 -0.04 0.97 1.01 3ablM1 VAL 33 HG23 0.38 0.03 0.02 -0.04 0.95 1.34 3ablM1 LEU 34 H 0.14 0.65 -0.00 -0.55 8.37 8.61 3ablM1 LEU 34 HA 0.05 -0.01 0.36 -0.75 4.35 3.99 3ablM1 LEU 34 HB2 0.08 0.17 0.21 -0.04 1.64 2.06 3ablM1 LEU 34 HB3 0.04 -0.03 -0.06 -0.04 1.64 1.54 3ablM1 LEU 34 HG 0.04 -0.04 0.03 -0.04 1.64 1.63 3ablM1 LEU 34 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 3ablM1 LEU 34 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 3ablM1 TYR 35 H 0.08 0.60 -0.21 -0.55 8.29 8.22 3ablM1 TYR 35 HA -0.19 -0.00 0.53 -0.75 4.56 4.14 3ablM1 TYR 35 HB2 -0.15 -0.00 0.15 -0.04 3.06 3.02 3ablM1 TYR 35 HB3 -0.34 0.16 0.18 -0.04 2.98 2.94 3ablM1 TYR 35 HD2 -0.90 0.03 -0.14 -0.04 7.15 6.10 3ablM1 TYR 35 HE2 -0.24 -0.02 -0.01 -0.04 6.85 6.54 3ablM1 HIS 36 H -0.19 0.45 -0.39 -0.55 8.41 7.73 3ablM1 HIS 36 HA -0.41 0.10 0.77 -0.75 4.63 4.35 3ablM1 HIS 36 HB2 -0.90 0.12 0.09 -0.04 3.26 2.54 3ablM1 HIS 36 HB3 -0.86 -0.11 0.16 -0.04 3.20 2.34 3ablM1 HIS 36 HD2 -0.20 -0.04 0.01 -0.04 6.97 6.69 3ablM1 HIS 36 HE1 -0.79 -0.05 0.01 -0.04 7.75 6.88 3ablM1 LEU 37 H -0.24 0.41 -0.49 -0.55 8.37 7.50 3ablM1 LEU 37 HA -0.14 0.06 0.32 -0.75 4.35 3.83 3ablM1 LEU 37 HB2 -0.11 0.23 0.17 -0.04 1.64 1.89 3ablM1 LEU 37 HB3 -0.05 -0.06 -0.05 -0.04 1.64 1.44 3ablM1 LEU 37 HG 0.05 0.03 0.04 -0.04 1.64 1.71 3ablM1 LEU 37 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 3ablM1 LEU 37 HD23 0.15 -0.02 0.01 -0.04 0.89 0.99 3ablM1 ASP 38 H -0.25 0.20 -0.24 -0.55 8.40 7.57 3ablM1 ASP 38 HA -0.09 0.06 0.39 -0.75 4.63 4.24 3ablM1 ASP 38 HB2 -0.18 0.04 0.11 -0.04 2.71 2.64 3ablM1 ASP 38 HB3 -0.16 0.04 0.02 -0.04 2.70 2.56 3ablM1 ASN 39 H -0.26 0.11 -0.18 -0.55 8.53 7.66 3ablM1 ASN 39 HA -0.08 0.04 0.32 -0.75 4.76 4.28 3ablM1 ASN 39 HB2 -0.35 0.16 -0.00 -0.04 2.88 2.64 3ablM1 ASN 39 HB3 -0.06 -0.02 0.03 -0.04 2.79 2.69 3ablM1 ASN 39 HD21 0.09 -0.02 0.03 -0.04 7.03 7.09 3ablM1 ASN 39 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 3ablM1 TYR 40 H -0.32 0.29 -0.46 -0.55 8.29 7.25 3ablM1 TYR 40 HA -0.00 0.04 0.55 -0.75 4.56 4.39 3ablM1 TYR 40 HB2 -0.01 0.11 0.09 -0.04 3.06 3.21 3ablM1 TYR 40 HB3 0.00 -0.06 -0.02 -0.04 2.98 2.86 3ablM1 TYR 40 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3ablM1 TYR 40 HE2 -0.04 -0.03 -0.04 -0.04 6.85 6.70 3ablM1 LYS 41 H 0.03 0.47 0.00 -0.55 8.42 8.37 3ablM1 LYS 41 HA 0.05 -0.00 0.36 -0.75 4.32 3.98 3ablM1 LYS 41 HB2 -0.01 0.04 0.21 -0.04 1.87 2.07 3ablM1 LYS 41 HB3 0.00 -0.07 0.05 -0.04 1.79 1.73 3ablM1 LYS 41 HG2 0.03 -0.04 0.05 -0.04 1.46 1.45 3ablM1 LYS 41 HG3 0.06 0.05 0.06 -0.04 1.46 1.59 3ablM1 LYS 41 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 3ablM1 LYS 41 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 3ablM1 LYS 41 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 3ablM1 LYS 41 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 3ablM1 LYS 42 H -0.00 0.53 -0.15 -0.55 8.42 8.25 3ablM1 LYS 42 HA 0.01 0.15 0.91 -0.75 4.32 4.63 3ablM1 LYS 42 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.83 3ablM1 LYS 42 HB3 -0.01 -0.02 0.17 -0.04 1.79 1.90 3ablM1 LYS 42 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 3ablM1 LYS 42 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 3ablM1 LYS 42 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 3ablM1 LYS 42 HD3 -0.00 -0.07 0.00 -0.04 1.68 1.57 3ablM1 LYS 42 HE2 0.00 -0.08 0.01 -0.04 2.99 2.89 3ablM1 LYS 42 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3ablM1 SER 43 H 0.03 0.50 -0.37 -0.55 8.46 8.07 3ablM1 SER 43 HA 0.03 0.02 0.21 -0.75 4.49 3.99 3ablM1 SER 43 HB2 0.09 0.22 -0.12 -0.04 3.95 4.11 3ablM1 SER 43 HB3 0.07 -0.10 0.09 -0.04 3.93 3.94