============================================================================= 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 32.755 311.708 204.231 -99.200 -91.000 PHE 26 1.000 38.538 316.845 202.528 -99.200 -91.000 TRP 32 1.040 30.195 327.091 192.707 -99.200 -91.000 TRP6 32 1.020 31.851 328.517 191.799 -99.200 -91.000 TYR 35 0.840 26.183 322.638 188.130 -99.200 -91.000 HIS 36 0.900 28.904 326.764 188.630 -99.200 -91.000 TYR 40 0.840 34.535 327.987 186.217 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2eikM1 ILE 1 HA 0.00 -0.08 0.20 -0.75 4.18 3.54 2eikM1 ILE 1 HB 0.00 -0.02 0.04 -0.04 1.89 1.87 2eikM1 ILE 1 HG12 0.00 0.01 -0.29 -0.04 1.49 1.18 2eikM1 ILE 1 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 2eikM1 ILE 1 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2eikM1 ILE 1 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2eikM1 THR 2 H 0.00 0.13 0.13 -0.55 8.28 8.00 2eikM1 THR 2 HA 0.00 0.22 0.93 -0.75 4.39 4.79 2eikM1 THR 2 HB 0.00 0.01 0.08 -0.04 4.32 4.38 2eikM1 THR 2 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 2eikM1 ALA 3 H 0.00 0.28 0.16 -0.55 8.40 8.29 2eikM1 ALA 3 HA 0.00 0.12 0.73 -0.75 4.34 4.43 2eikM1 ALA 3 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 2eikM1 LYS 4 H 0.00 0.08 0.11 -0.55 8.42 8.06 2eikM1 LYS 4 HA 0.00 0.17 0.73 -0.75 4.32 4.46 2eikM1 LYS 4 HB2 0.00 0.10 0.16 -0.04 1.87 2.09 2eikM1 LYS 4 HB3 0.00 -0.03 0.08 -0.04 1.79 1.81 2eikM1 LYS 4 HG2 0.00 -0.10 0.13 -0.04 1.46 1.45 2eikM1 LYS 4 HG3 0.00 0.08 0.01 -0.04 1.46 1.51 2eikM1 LYS 4 HD2 0.00 0.01 0.02 -0.04 1.69 1.69 2eikM1 LYS 4 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 2eikM1 LYS 4 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2eikM1 LYS 4 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2eikM1 PRO 5 HA 0.00 0.04 0.59 -0.51 4.44 4.56 2eikM1 PRO 5 HB2 0.00 0.05 -0.00 -0.04 2.28 2.28 2eikM1 PRO 5 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.08 2eikM1 PRO 5 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2eikM1 PRO 5 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2eikM1 PRO 5 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 2eikM1 PRO 5 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 2eikM1 ALA 6 H 0.00 0.07 0.10 -0.55 8.40 8.02 2eikM1 ALA 6 HA 0.00 0.03 0.35 -0.75 4.34 3.96 2eikM1 ALA 6 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 2eikM1 LYS 7 H 0.00 0.11 0.14 -0.55 8.42 8.12 2eikM1 LYS 7 HA 0.00 0.13 0.49 -0.75 4.32 4.19 2eikM1 LYS 7 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 2eikM1 LYS 7 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 2eikM1 LYS 7 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 2eikM1 LYS 7 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 2eikM1 LYS 7 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2eikM1 LYS 7 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2eikM1 LYS 7 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 2eikM1 LYS 7 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2eikM1 THR 8 H 0.00 -0.00 -0.30 -0.55 8.28 7.43 2eikM1 THR 8 HA 0.00 0.21 0.70 -0.75 4.39 4.55 2eikM1 THR 8 HB 0.00 0.03 0.06 -0.04 4.32 4.37 2eikM1 THR 8 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 2eikM1 PRO 9 HA -0.00 -0.05 0.29 -0.51 4.44 4.17 2eikM1 PRO 9 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.19 2eikM1 PRO 9 HB3 -0.00 0.01 0.01 -0.04 2.02 1.99 2eikM1 PRO 9 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.02 2eikM1 PRO 9 HG3 -0.00 0.10 0.01 -0.04 2.03 2.09 2eikM1 PRO 9 HD2 -0.00 0.08 0.01 -0.04 3.68 3.73 2eikM1 PRO 9 HD3 -0.00 0.33 -0.46 -0.04 3.65 3.48 2eikM1 THR 10 H -0.00 0.16 0.11 -0.55 8.28 7.99 2eikM1 THR 10 HA -0.00 0.14 0.91 -0.75 4.39 4.68 2eikM1 THR 10 HB -0.00 -0.02 0.19 -0.04 4.32 4.44 2eikM1 THR 10 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 2eikM1 SER 11 H -0.00 0.18 0.05 -0.55 8.46 8.14 2eikM1 SER 11 HA -0.01 0.18 0.41 -0.75 4.49 4.31 2eikM1 SER 11 HB2 -0.01 0.06 0.16 -0.04 3.95 4.12 2eikM1 SER 11 HB3 -0.00 0.12 0.10 -0.04 3.93 4.11 2eikM1 PRO 12 HA -0.02 0.13 0.48 -0.51 4.44 4.52 2eikM1 PRO 12 HB2 -0.01 -0.00 0.12 -0.04 2.28 2.34 2eikM1 PRO 12 HB3 -0.01 0.08 0.11 -0.04 2.02 2.15 2eikM1 PRO 12 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 2eikM1 PRO 12 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 2eikM1 PRO 12 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2eikM1 PRO 12 HD3 -0.01 0.19 0.20 -0.04 3.65 3.99 2eikM1 LYS 13 H -0.01 0.14 -0.15 -0.55 8.42 7.85 2eikM1 LYS 13 HA -0.02 0.10 0.37 -0.75 4.32 4.02 2eikM1 LYS 13 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2eikM1 LYS 13 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2eikM1 LYS 13 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2eikM1 LYS 13 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2eikM1 LYS 13 HD2 -0.01 -0.03 -0.23 -0.04 1.69 1.37 2eikM1 LYS 13 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2eikM1 LYS 13 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2eikM1 LYS 13 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2eikM1 GLU 14 H -0.01 0.04 -0.28 -0.55 8.60 7.81 2eikM1 GLU 14 HA -0.01 0.06 0.39 -0.75 4.29 3.99 2eikM1 GLU 14 HB2 -0.01 0.06 0.07 -0.04 2.09 2.18 2eikM1 GLU 14 HB3 -0.00 0.05 0.05 -0.04 1.99 2.04 2eikM1 GLU 14 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 2eikM1 GLU 14 HG3 -0.01 -0.09 0.06 -0.04 2.34 2.26 2eikM1 GLN 15 H -0.02 0.47 -0.33 -0.55 8.47 8.04 2eikM1 GLN 15 HA -0.02 0.02 0.46 -0.75 4.36 4.07 2eikM1 GLN 15 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 2eikM1 GLN 15 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 2eikM1 GLN 15 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.29 2eikM1 GLN 15 HG3 -0.01 0.15 -0.13 -0.04 2.39 2.35 2eikM1 GLN 15 HE21 -0.01 -0.07 -0.00 -0.04 6.97 6.85 2eikM1 GLN 15 HE22 -0.01 0.49 -0.02 -0.04 7.69 8.11 2eikM1 ALA 16 H -0.03 0.56 -0.05 -0.55 8.40 8.33 2eikM1 ALA 16 HA -0.07 0.01 0.40 -0.75 4.34 3.92 2eikM1 ALA 16 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 2eikM1 ILE 17 H -0.02 0.43 -0.28 -0.55 8.25 7.83 2eikM1 ILE 17 HA -0.02 0.02 0.45 -0.75 4.18 3.88 2eikM1 ILE 17 HB -0.01 0.15 0.18 -0.04 1.89 2.17 2eikM1 ILE 17 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 2eikM1 ILE 17 HG13 -0.01 0.19 0.08 -0.04 1.21 1.42 2eikM1 ILE 17 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2eikM1 ILE 17 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.75 2eikM1 GLY 18 H -0.02 0.56 -0.01 -0.55 8.43 8.42 2eikM1 GLY 18 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 2eikM1 GLY 18 HA3 0.00 0.07 0.35 -0.51 4.01 3.91 2eikM1 LEU 19 H -0.06 0.71 -0.11 -0.55 8.37 8.37 2eikM1 LEU 19 HA -0.07 0.01 0.43 -0.75 4.35 3.97 2eikM1 LEU 19 HB2 -0.13 0.08 0.12 -0.04 1.64 1.67 2eikM1 LEU 19 HB3 -0.20 0.06 0.16 -0.04 1.64 1.62 2eikM1 LEU 19 HG -0.77 -0.02 -0.08 -0.04 1.64 0.74 2eikM1 LEU 19 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.69 2eikM1 LEU 19 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.63 2eikM1 SER 20 H -0.09 0.63 -0.08 -0.55 8.46 8.38 2eikM1 SER 20 HA -0.10 -0.02 0.39 -0.75 4.49 4.01 2eikM1 SER 20 HB2 -0.02 0.10 0.24 -0.04 3.95 4.22 2eikM1 SER 20 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.83 2eikM1 VAL 21 H 0.01 0.69 -0.09 -0.55 8.24 8.31 2eikM1 VAL 21 HA 0.06 -0.01 0.42 -0.75 4.13 3.84 2eikM1 VAL 21 HB 0.04 0.09 0.15 -0.04 2.12 2.36 2eikM1 VAL 21 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2eikM1 VAL 21 HG23 0.02 0.04 0.06 -0.04 0.95 1.03 2eikM1 THR 22 H 0.09 0.57 -0.19 -0.55 8.28 8.21 2eikM1 THR 22 HA 0.19 -0.00 0.39 -0.75 4.39 4.21 2eikM1 THR 22 HB 0.22 0.10 0.23 -0.04 4.32 4.83 2eikM1 THR 22 HG23 0.17 -0.03 -0.09 -0.04 1.22 1.23 2eikM1 PHE 23 H 0.37 0.74 0.01 -0.55 8.34 8.91 2eikM1 PHE 23 HA -0.03 0.00 0.43 -0.75 4.62 4.27 2eikM1 PHE 23 HB2 0.01 0.12 0.19 -0.04 3.15 3.43 2eikM1 PHE 23 HB3 0.00 -0.07 0.06 -0.04 3.06 3.01 2eikM1 PHE 23 HD2 -0.04 -0.04 0.01 -0.04 7.28 7.18 2eikM1 PHE 23 HE2 -0.06 -0.02 0.00 -0.04 7.38 7.26 2eikM1 PHE 23 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 2eikM1 LEU 24 H 0.18 0.62 -0.16 -0.55 8.37 8.47 2eikM1 LEU 24 HA 0.13 -0.04 0.44 -0.75 4.35 4.13 2eikM1 LEU 24 HB2 0.09 0.12 0.17 -0.04 1.64 1.98 2eikM1 LEU 24 HB3 0.07 -0.07 0.05 -0.04 1.64 1.65 2eikM1 LEU 24 HG 0.09 0.14 0.09 -0.04 1.64 1.92 2eikM1 LEU 24 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 2eikM1 LEU 24 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 2eikM1 SER 25 H 0.17 0.58 -0.13 -0.55 8.46 8.53 2eikM1 SER 25 HA 0.05 -0.01 0.45 -0.75 4.49 4.23 2eikM1 SER 25 HB2 0.01 -0.07 0.12 -0.04 3.95 3.97 2eikM1 SER 25 HB3 0.08 0.04 0.15 -0.04 3.93 4.16 2eikM1 PHE 26 H 0.35 0.31 -0.37 -0.55 8.34 8.08 2eikM1 PHE 26 HA 0.00 0.11 0.74 -0.75 4.62 4.72 2eikM1 PHE 26 HB2 -0.05 0.13 0.19 -0.04 3.15 3.37 2eikM1 PHE 26 HB3 -0.05 -0.05 -0.05 -0.04 3.06 2.86 2eikM1 PHE 26 HD2 -0.02 0.11 0.02 -0.04 7.28 7.35 2eikM1 PHE 26 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 2eikM1 PHE 26 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2eikM1 LEU 27 H 0.18 0.53 0.14 -0.55 8.37 8.67 2eikM1 LEU 27 HA 0.11 0.06 0.63 -0.75 4.35 4.40 2eikM1 LEU 27 HB2 0.11 0.03 0.12 -0.04 1.64 1.85 2eikM1 LEU 27 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 2eikM1 LEU 27 HG 0.04 0.12 0.13 -0.04 1.64 1.90 2eikM1 LEU 27 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 2eikM1 LEU 27 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2eikM1 LEU 28 H 0.09 0.69 0.07 -0.55 8.37 8.67 2eikM1 LEU 28 HA 0.10 0.02 0.42 -0.75 4.35 4.14 2eikM1 LEU 28 HB2 0.05 0.13 0.15 -0.04 1.64 1.93 2eikM1 LEU 28 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 2eikM1 LEU 28 HG 0.07 0.08 0.16 -0.04 1.64 1.90 2eikM1 LEU 28 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 2eikM1 LEU 28 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.87 2eikM1 PRO 29 HA 0.08 0.04 0.38 -0.51 4.44 4.43 2eikM1 PRO 29 HB2 0.03 0.05 0.05 -0.04 2.28 2.36 2eikM1 PRO 29 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 2eikM1 PRO 29 HG2 -0.03 0.20 0.11 -0.04 2.03 2.27 2eikM1 PRO 29 HG3 -0.03 -0.02 0.08 -0.04 2.03 2.02 2eikM1 PRO 29 HD2 0.05 0.21 -0.35 -0.04 3.68 3.55 2eikM1 PRO 29 HD3 0.04 0.13 0.06 -0.04 3.65 3.84 2eikM1 ALA 30 H 0.10 0.35 -0.17 -0.55 8.40 8.12 2eikM1 ALA 30 HA 0.13 0.01 0.43 -0.75 4.34 4.16 2eikM1 ALA 30 HB3 0.09 0.04 0.10 -0.04 1.41 1.59 2eikM1 GLY 31 H 0.14 0.55 -0.20 -0.55 8.43 8.38 2eikM1 GLY 31 HA2 0.12 -0.03 0.43 -0.51 4.01 4.03 2eikM1 GLY 31 HA3 0.13 0.11 0.33 -0.51 4.01 4.08 2eikM1 TRP 32 H 0.35 0.59 -0.15 -0.55 7.97 8.22 2eikM1 TRP 32 HA 0.17 -0.01 0.43 -0.75 4.62 4.45 2eikM1 TRP 32 HB2 0.05 0.06 0.13 -0.04 3.23 3.43 2eikM1 TRP 32 HB3 0.08 0.14 0.20 -0.04 3.23 3.61 2eikM1 TRP 32 HD1 0.05 -0.01 0.01 -0.04 7.22 7.23 2eikM1 TRP 32 HE1 -0.13 -0.02 -0.01 -0.04 10.20 10.00 2eikM1 TRP 32 HE3 0.10 0.06 -0.13 -0.04 7.59 7.57 2eikM1 TRP 32 HZ2 -0.20 -0.01 -0.03 -0.04 7.44 7.16 2eikM1 TRP 32 HZ3 0.08 0.00 -0.05 -0.04 7.13 7.12 2eikM1 TRP 32 HH2 0.01 0.00 -0.04 -0.04 7.19 7.13 2eikM1 VAL 33 H 0.45 0.56 -0.03 -0.55 8.24 8.67 2eikM1 VAL 33 HA 0.27 0.01 0.37 -0.75 4.13 4.03 2eikM1 VAL 33 HB 0.22 0.09 0.16 -0.04 2.12 2.55 2eikM1 VAL 33 HG13 0.22 -0.01 -0.11 -0.04 0.97 1.03 2eikM1 VAL 33 HG23 0.40 0.05 0.05 -0.04 0.95 1.41 2eikM1 LEU 34 H 0.15 0.60 -0.13 -0.55 8.37 8.45 2eikM1 LEU 34 HA 0.05 -0.01 0.41 -0.75 4.35 4.05 2eikM1 LEU 34 HB2 0.10 0.25 0.21 -0.04 1.64 2.16 2eikM1 LEU 34 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.62 2eikM1 LEU 34 HG 0.04 -0.05 0.04 -0.04 1.64 1.63 2eikM1 LEU 34 HD13 0.07 -0.00 0.00 -0.04 0.93 0.95 2eikM1 LEU 34 HD23 0.06 0.00 -0.05 -0.04 0.89 0.87 2eikM1 TYR 35 H 0.12 0.58 -0.19 -0.55 8.29 8.26 2eikM1 TYR 35 HA -0.16 -0.00 0.50 -0.75 4.56 4.15 2eikM1 TYR 35 HB2 -0.09 0.06 0.16 -0.04 3.06 3.15 2eikM1 TYR 35 HB3 -0.23 0.13 0.21 -0.04 2.98 3.05 2eikM1 TYR 35 HD2 -0.81 0.02 -0.09 -0.04 7.15 6.23 2eikM1 TYR 35 HE2 -0.25 -0.02 -0.01 -0.04 6.85 6.52 2eikM1 HIS 36 H -0.15 0.54 -0.16 -0.55 8.41 8.10 2eikM1 HIS 36 HA -0.47 0.04 0.65 -0.75 4.63 4.11 2eikM1 HIS 36 HB2 -0.93 0.15 0.11 -0.04 3.26 2.55 2eikM1 HIS 36 HB3 -1.05 -0.09 0.15 -0.04 3.20 2.17 2eikM1 HIS 36 HD2 -0.25 -0.03 0.01 -0.04 6.97 6.65 2eikM1 HIS 36 HE1 -0.38 -0.03 0.00 -0.04 7.75 7.29 2eikM1 LEU 37 H -0.24 0.38 -0.68 -0.55 8.37 7.28 2eikM1 LEU 37 HA -0.08 0.06 0.32 -0.75 4.35 3.90 2eikM1 LEU 37 HB2 -0.09 0.33 0.17 -0.04 1.64 2.00 2eikM1 LEU 37 HB3 -0.06 -0.06 -0.05 -0.04 1.64 1.42 2eikM1 LEU 37 HG 0.06 0.05 0.03 -0.04 1.64 1.74 2eikM1 LEU 37 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2eikM1 LEU 37 HD23 0.14 -0.02 0.04 -0.04 0.89 1.02 2eikM1 ASP 38 H -0.26 0.22 -0.19 -0.55 8.40 7.63 2eikM1 ASP 38 HA -0.10 0.06 0.50 -0.75 4.63 4.34 2eikM1 ASP 38 HB2 -0.19 0.04 0.12 -0.04 2.71 2.63 2eikM1 ASP 38 HB3 -0.17 0.04 -0.02 -0.04 2.70 2.51 2eikM1 ASN 39 H -0.32 0.16 -0.23 -0.55 8.53 7.58 2eikM1 ASN 39 HA -0.10 0.04 0.31 -0.75 4.76 4.27 2eikM1 ASN 39 HB2 -0.44 0.16 0.04 -0.04 2.88 2.61 2eikM1 ASN 39 HB3 -0.08 -0.03 0.06 -0.04 2.79 2.69 2eikM1 ASN 39 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.96 2eikM1 ASN 39 HD22 0.08 0.00 0.02 -0.04 7.74 7.80 2eikM1 TYR 40 H -0.23 0.22 -0.57 -0.55 8.29 7.15 2eikM1 TYR 40 HA -0.01 0.09 0.57 -0.75 4.56 4.46 2eikM1 TYR 40 HB2 -0.02 0.10 0.11 -0.04 3.06 3.20 2eikM1 TYR 40 HB3 -0.00 -0.05 -0.05 -0.04 2.98 2.83 2eikM1 TYR 40 HD2 -0.01 0.01 -0.15 -0.04 7.15 6.95 2eikM1 TYR 40 HE2 -0.06 -0.02 -0.05 -0.04 6.85 6.68 2eikM1 LYS 41 H 0.06 0.48 0.08 -0.55 8.42 8.48 2eikM1 LYS 41 HA 0.05 -0.03 0.38 -0.75 4.32 3.97 2eikM1 LYS 41 HB2 -0.01 0.05 0.19 -0.04 1.87 2.06 2eikM1 LYS 41 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 2eikM1 LYS 41 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 2eikM1 LYS 41 HG3 0.02 0.33 0.15 -0.04 1.46 1.92 2eikM1 LYS 41 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.54 2eikM1 LYS 41 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 2eikM1 LYS 41 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2eikM1 LYS 41 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2eikM1 LYS 42 H 0.01 0.34 -0.32 -0.55 8.42 7.89 2eikM1 LYS 42 HA 0.02 0.15 0.97 -0.75 4.32 4.71 2eikM1 LYS 42 HB2 -0.00 -0.05 -0.09 -0.04 1.87 1.68 2eikM1 LYS 42 HB3 -0.01 -0.00 0.15 -0.04 1.79 1.89 2eikM1 LYS 42 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.36 2eikM1 LYS 42 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.32 2eikM1 LYS 42 HD2 0.00 0.05 0.00 -0.04 1.69 1.70 2eikM1 LYS 42 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 2eikM1 LYS 42 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.87 2eikM1 LYS 42 HE3 0.01 0.05 0.16 -0.04 2.99 3.17 2eikM1 SER 43 H 0.03 0.35 -0.08 -0.55 8.46 8.21 2eikM1 SER 43 HA 0.02 0.06 0.29 -0.75 4.49 4.10 2eikM1 SER 43 HB2 0.08 0.16 -0.04 -0.04 3.95 4.11 2eikM1 SER 43 HB3 0.06 -0.11 0.09 -0.04 3.93 3.93