============================================================================= 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 32.624 309.722 204.499 -99.200 -91.000 PHE 26 1.000 38.303 314.769 202.799 -99.200 -91.000 TRP 32 1.040 29.983 325.260 193.147 -99.200 -91.000 TRP6 32 1.020 31.644 326.760 192.376 -99.200 -91.000 TYR 35 0.840 26.015 320.919 188.524 -99.200 -91.000 HIS 36 0.900 28.765 324.973 189.054 -99.200 -91.000 TYR 40 0.840 34.361 326.126 186.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyrM1 ILE 1 HA 0.00 -0.09 0.20 -0.75 4.18 3.54 2dyrM1 ILE 1 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 2dyrM1 ILE 1 HG12 0.00 0.09 -0.21 -0.04 1.49 1.32 2dyrM1 ILE 1 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 2dyrM1 ILE 1 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.84 2dyrM1 ILE 1 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.80 2dyrM1 THR 2 H 0.00 0.09 0.13 -0.55 8.28 7.96 2dyrM1 THR 2 HA 0.00 0.22 0.95 -0.75 4.39 4.81 2dyrM1 THR 2 HB 0.00 0.01 0.09 -0.04 4.32 4.39 2dyrM1 THR 2 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 2dyrM1 ALA 3 H 0.00 0.30 0.16 -0.55 8.40 8.31 2dyrM1 ALA 3 HA 0.00 0.10 0.68 -0.75 4.34 4.37 2dyrM1 ALA 3 HB3 0.00 0.01 -0.10 -0.04 1.41 1.29 2dyrM1 LYS 4 H 0.00 0.08 0.11 -0.55 8.42 8.05 2dyrM1 LYS 4 HA 0.00 0.17 0.73 -0.75 4.32 4.46 2dyrM1 LYS 4 HB2 0.00 0.10 0.16 -0.04 1.87 2.09 2dyrM1 LYS 4 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2dyrM1 LYS 4 HG2 0.00 -0.10 0.11 -0.04 1.46 1.43 2dyrM1 LYS 4 HG3 0.00 0.09 -0.00 -0.04 1.46 1.51 2dyrM1 LYS 4 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2dyrM1 LYS 4 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 2dyrM1 LYS 4 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2dyrM1 LYS 4 HE3 0.00 0.02 0.01 -0.04 2.99 2.97 2dyrM1 PRO 5 HA 0.00 0.02 0.56 -0.51 4.44 4.51 2dyrM1 PRO 5 HB2 0.00 0.06 0.02 -0.04 2.28 2.32 2dyrM1 PRO 5 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 2dyrM1 PRO 5 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 2dyrM1 PRO 5 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2dyrM1 PRO 5 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2dyrM1 PRO 5 HD3 0.00 0.15 0.17 -0.04 3.65 3.94 2dyrM1 ALA 6 H 0.00 0.05 0.11 -0.55 8.40 8.01 2dyrM1 ALA 6 HA 0.00 0.04 0.36 -0.75 4.34 3.99 2dyrM1 ALA 6 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 2dyrM1 LYS 7 H 0.00 0.10 0.13 -0.55 8.42 8.09 2dyrM1 LYS 7 HA 0.00 0.17 0.62 -0.75 4.32 4.35 2dyrM1 LYS 7 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2dyrM1 LYS 7 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 2dyrM1 LYS 7 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 2dyrM1 LYS 7 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 2dyrM1 LYS 7 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2dyrM1 LYS 7 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2dyrM1 LYS 7 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 2dyrM1 LYS 7 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2dyrM1 THR 8 H 0.00 0.00 -0.22 -0.55 8.28 7.52 2dyrM1 THR 8 HA -0.00 0.18 0.56 -0.75 4.39 4.38 2dyrM1 THR 8 HB 0.00 0.03 0.07 -0.04 4.32 4.38 2dyrM1 THR 8 HG23 0.00 -0.00 -0.16 -0.04 1.22 1.01 2dyrM1 PRO 9 HA -0.00 -0.05 0.24 -0.51 4.44 4.13 2dyrM1 PRO 9 HB2 -0.00 -0.02 -0.08 -0.04 2.28 2.14 2dyrM1 PRO 9 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 2dyrM1 PRO 9 HG2 -0.00 0.04 -0.01 -0.04 2.03 2.01 2dyrM1 PRO 9 HG3 -0.00 0.14 -0.04 -0.04 2.03 2.09 2dyrM1 PRO 9 HD2 -0.00 0.08 -0.02 -0.04 3.68 3.70 2dyrM1 PRO 9 HD3 -0.00 0.27 -0.18 -0.04 3.65 3.70 2dyrM1 THR 10 H -0.00 0.15 0.11 -0.55 8.28 7.99 2dyrM1 THR 10 HA -0.00 0.14 0.87 -0.75 4.39 4.64 2dyrM1 THR 10 HB -0.00 -0.02 0.19 -0.04 4.32 4.44 2dyrM1 THR 10 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.10 2dyrM1 SER 11 H -0.00 0.18 0.05 -0.55 8.46 8.14 2dyrM1 SER 11 HA -0.01 0.18 0.42 -0.75 4.49 4.33 2dyrM1 SER 11 HB2 -0.01 0.05 0.14 -0.04 3.95 4.10 2dyrM1 SER 11 HB3 -0.01 0.12 0.10 -0.04 3.93 4.10 2dyrM1 PRO 12 HA -0.02 0.11 0.41 -0.51 4.44 4.44 2dyrM1 PRO 12 HB2 -0.01 0.00 0.12 -0.04 2.28 2.35 2dyrM1 PRO 12 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 2dyrM1 PRO 12 HG2 -0.01 0.08 0.11 -0.04 2.03 2.17 2dyrM1 PRO 12 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 2dyrM1 PRO 12 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 2dyrM1 PRO 12 HD3 -0.01 0.18 0.23 -0.04 3.65 4.01 2dyrM1 LYS 13 H -0.01 0.13 -0.19 -0.55 8.42 7.79 2dyrM1 LYS 13 HA -0.02 0.10 0.36 -0.75 4.32 4.01 2dyrM1 LYS 13 HB2 -0.01 0.01 0.10 -0.04 1.87 1.92 2dyrM1 LYS 13 HB3 -0.01 0.02 -0.00 -0.04 1.79 1.75 2dyrM1 LYS 13 HG2 -0.01 0.01 0.05 -0.04 1.46 1.46 2dyrM1 LYS 13 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2dyrM1 LYS 13 HD2 -0.01 -0.03 -0.17 -0.04 1.69 1.43 2dyrM1 LYS 13 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 2dyrM1 LYS 13 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.86 2dyrM1 LYS 13 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2dyrM1 GLU 14 H -0.01 0.06 -0.25 -0.55 8.60 7.86 2dyrM1 GLU 14 HA -0.01 0.07 0.43 -0.75 4.29 4.02 2dyrM1 GLU 14 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 2dyrM1 GLU 14 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2dyrM1 GLU 14 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 2dyrM1 GLU 14 HG3 -0.01 -0.08 0.07 -0.04 2.34 2.27 2dyrM1 GLN 15 H -0.02 0.56 -0.23 -0.55 8.47 8.24 2dyrM1 GLN 15 HA -0.02 0.02 0.42 -0.75 4.36 4.03 2dyrM1 GLN 15 HB2 -0.02 0.09 0.11 -0.04 2.15 2.28 2dyrM1 GLN 15 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 2dyrM1 GLN 15 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.28 2dyrM1 GLN 15 HG3 -0.01 0.15 -0.17 -0.04 2.39 2.32 2dyrM1 GLN 15 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 2dyrM1 GLN 15 HE22 -0.01 0.46 -0.01 -0.04 7.69 8.09 2dyrM1 ALA 16 H -0.03 0.55 -0.12 -0.55 8.40 8.24 2dyrM1 ALA 16 HA -0.07 0.01 0.45 -0.75 4.34 3.97 2dyrM1 ALA 16 HB3 -0.04 0.04 0.13 -0.04 1.41 1.49 2dyrM1 ILE 17 H -0.02 0.43 -0.24 -0.55 8.25 7.87 2dyrM1 ILE 17 HA -0.02 0.02 0.43 -0.75 4.18 3.85 2dyrM1 ILE 17 HB -0.01 0.16 0.21 -0.04 1.89 2.20 2dyrM1 ILE 17 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 2dyrM1 ILE 17 HG13 -0.02 0.15 0.09 -0.04 1.21 1.40 2dyrM1 ILE 17 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 2dyrM1 ILE 17 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.78 2dyrM1 GLY 18 H -0.02 0.53 -0.03 -0.55 8.43 8.36 2dyrM1 GLY 18 HA2 0.01 0.02 0.44 -0.51 4.01 3.97 2dyrM1 GLY 18 HA3 -0.00 0.06 0.33 -0.51 4.01 3.88 2dyrM1 LEU 19 H -0.06 0.69 -0.10 -0.55 8.37 8.36 2dyrM1 LEU 19 HA -0.08 0.01 0.46 -0.75 4.35 3.99 2dyrM1 LEU 19 HB2 -0.13 0.05 0.13 -0.04 1.64 1.64 2dyrM1 LEU 19 HB3 -0.19 0.07 0.18 -0.04 1.64 1.66 2dyrM1 LEU 19 HG -0.77 -0.02 -0.11 -0.04 1.64 0.70 2dyrM1 LEU 19 HD13 -0.32 -0.01 0.05 -0.04 0.93 0.61 2dyrM1 LEU 19 HD23 -0.24 -0.01 -0.01 -0.04 0.89 0.60 2dyrM1 SER 20 H -0.09 0.65 -0.06 -0.55 8.46 8.40 2dyrM1 SER 20 HA -0.10 -0.01 0.40 -0.75 4.49 4.02 2dyrM1 SER 20 HB2 -0.03 0.08 0.21 -0.04 3.95 4.18 2dyrM1 SER 20 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.85 2dyrM1 VAL 21 H 0.01 0.65 -0.09 -0.55 8.24 8.26 2dyrM1 VAL 21 HA 0.05 -0.01 0.41 -0.75 4.13 3.83 2dyrM1 VAL 21 HB 0.04 0.09 0.17 -0.04 2.12 2.37 2dyrM1 VAL 21 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.87 2dyrM1 VAL 21 HG23 0.02 0.04 0.08 -0.04 0.95 1.04 2dyrM1 THR 22 H 0.09 0.57 -0.20 -0.55 8.28 8.18 2dyrM1 THR 22 HA 0.19 0.00 0.41 -0.75 4.39 4.24 2dyrM1 THR 22 HB 0.21 0.08 0.23 -0.04 4.32 4.80 2dyrM1 THR 22 HG23 0.18 -0.02 -0.10 -0.04 1.22 1.24 2dyrM1 PHE 23 H 0.38 0.72 0.02 -0.55 8.34 8.91 2dyrM1 PHE 23 HA -0.03 -0.00 0.45 -0.75 4.62 4.28 2dyrM1 PHE 23 HB2 0.00 0.13 0.20 -0.04 3.15 3.44 2dyrM1 PHE 23 HB3 0.00 -0.06 0.05 -0.04 3.06 3.01 2dyrM1 PHE 23 HD2 -0.04 -0.05 0.02 -0.04 7.28 7.17 2dyrM1 PHE 23 HE2 -0.06 -0.02 0.00 -0.04 7.38 7.26 2dyrM1 PHE 23 HZ -0.06 -0.01 0.00 -0.04 7.32 7.21 2dyrM1 LEU 24 H 0.18 0.66 -0.13 -0.55 8.37 8.54 2dyrM1 LEU 24 HA 0.13 -0.06 0.41 -0.75 4.35 4.08 2dyrM1 LEU 24 HB2 0.09 0.13 0.18 -0.04 1.64 1.99 2dyrM1 LEU 24 HB3 0.07 -0.07 0.05 -0.04 1.64 1.65 2dyrM1 LEU 24 HG 0.09 0.14 0.10 -0.04 1.64 1.93 2dyrM1 LEU 24 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 2dyrM1 LEU 24 HD23 0.07 -0.03 0.01 -0.04 0.89 0.90 2dyrM1 SER 25 H 0.17 0.56 -0.19 -0.55 8.46 8.46 2dyrM1 SER 25 HA 0.05 -0.02 0.40 -0.75 4.49 4.17 2dyrM1 SER 25 HB2 0.02 -0.08 0.11 -0.04 3.95 3.95 2dyrM1 SER 25 HB3 0.08 0.03 0.15 -0.04 3.93 4.16 2dyrM1 PHE 26 H 0.37 0.34 -0.32 -0.55 8.34 8.17 2dyrM1 PHE 26 HA 0.00 0.08 0.67 -0.75 4.62 4.62 2dyrM1 PHE 26 HB2 -0.06 0.14 0.21 -0.04 3.15 3.40 2dyrM1 PHE 26 HB3 -0.05 -0.06 -0.04 -0.04 3.06 2.87 2dyrM1 PHE 26 HD2 -0.02 0.12 0.03 -0.04 7.28 7.36 2dyrM1 PHE 26 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 2dyrM1 PHE 26 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 2dyrM1 LEU 27 H 0.18 0.58 0.14 -0.55 8.37 8.73 2dyrM1 LEU 27 HA 0.11 0.04 0.54 -0.75 4.35 4.29 2dyrM1 LEU 27 HB2 0.11 0.02 0.11 -0.04 1.64 1.83 2dyrM1 LEU 27 HB3 0.08 -0.05 0.04 -0.04 1.64 1.67 2dyrM1 LEU 27 HG 0.05 0.18 0.14 -0.04 1.64 1.96 2dyrM1 LEU 27 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2dyrM1 LEU 27 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 2dyrM1 LEU 28 H 0.09 0.68 0.06 -0.55 8.37 8.66 2dyrM1 LEU 28 HA 0.10 0.01 0.37 -0.75 4.35 4.07 2dyrM1 LEU 28 HB2 0.04 0.13 0.14 -0.04 1.64 1.91 2dyrM1 LEU 28 HB3 0.04 -0.06 0.02 -0.04 1.64 1.61 2dyrM1 LEU 28 HG 0.07 0.08 0.15 -0.04 1.64 1.90 2dyrM1 LEU 28 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 2dyrM1 LEU 28 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 2dyrM1 PRO 29 HA 0.08 0.03 0.40 -0.51 4.44 4.45 2dyrM1 PRO 29 HB2 0.03 0.05 0.04 -0.04 2.28 2.36 2dyrM1 PRO 29 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 2dyrM1 PRO 29 HG2 -0.03 0.20 0.12 -0.04 2.03 2.28 2dyrM1 PRO 29 HG3 -0.03 -0.03 0.08 -0.04 2.03 2.01 2dyrM1 PRO 29 HD2 0.05 0.24 -0.31 -0.04 3.68 3.62 2dyrM1 PRO 29 HD3 0.04 0.13 0.05 -0.04 3.65 3.83 2dyrM1 ALA 30 H 0.10 0.36 -0.18 -0.55 8.40 8.13 2dyrM1 ALA 30 HA 0.13 0.02 0.48 -0.75 4.34 4.22 2dyrM1 ALA 30 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 2dyrM1 GLY 31 H 0.14 0.60 -0.14 -0.55 8.43 8.48 2dyrM1 GLY 31 HA2 0.12 -0.03 0.42 -0.51 4.01 4.01 2dyrM1 GLY 31 HA3 0.13 0.10 0.34 -0.51 4.01 4.07 2dyrM1 TRP 32 H 0.34 0.59 -0.18 -0.55 7.97 8.17 2dyrM1 TRP 32 HA 0.14 -0.01 0.40 -0.75 4.62 4.40 2dyrM1 TRP 32 HB2 0.04 0.05 0.11 -0.04 3.23 3.39 2dyrM1 TRP 32 HB3 0.06 0.14 0.17 -0.04 3.23 3.55 2dyrM1 TRP 32 HD1 0.03 -0.01 0.01 -0.04 7.22 7.20 2dyrM1 TRP 32 HE1 -0.12 -0.02 -0.01 -0.04 10.20 10.00 2dyrM1 TRP 32 HE3 0.06 0.06 -0.11 -0.04 7.59 7.56 2dyrM1 TRP 32 HZ2 -0.18 -0.01 -0.02 -0.04 7.44 7.18 2dyrM1 TRP 32 HZ3 0.04 -0.00 -0.04 -0.04 7.13 7.09 2dyrM1 TRP 32 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 2dyrM1 VAL 33 H 0.40 0.51 -0.06 -0.55 8.24 8.54 2dyrM1 VAL 33 HA 0.20 0.02 0.40 -0.75 4.13 4.00 2dyrM1 VAL 33 HB 0.21 0.07 0.19 -0.04 2.12 2.55 2dyrM1 VAL 33 HG13 0.22 -0.01 -0.11 -0.04 0.97 1.02 2dyrM1 VAL 33 HG23 0.38 0.05 0.07 -0.04 0.95 1.40 2dyrM1 LEU 34 H 0.15 0.70 -0.04 -0.55 8.37 8.63 2dyrM1 LEU 34 HA 0.06 -0.01 0.37 -0.75 4.35 4.01 2dyrM1 LEU 34 HB2 0.10 0.23 0.17 -0.04 1.64 2.10 2dyrM1 LEU 34 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.62 2dyrM1 LEU 34 HG 0.04 -0.04 0.04 -0.04 1.64 1.63 2dyrM1 LEU 34 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2dyrM1 LEU 34 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2dyrM1 TYR 35 H 0.15 0.53 -0.30 -0.55 8.29 8.12 2dyrM1 TYR 35 HA -0.13 -0.00 0.50 -0.75 4.56 4.17 2dyrM1 TYR 35 HB2 -0.05 0.03 0.14 -0.04 3.06 3.14 2dyrM1 TYR 35 HB3 -0.11 0.15 0.19 -0.04 2.98 3.17 2dyrM1 TYR 35 HD2 -0.71 0.03 -0.10 -0.04 7.15 6.33 2dyrM1 TYR 35 HE2 -0.28 -0.02 -0.02 -0.04 6.85 6.49 2dyrM1 HIS 36 H -0.08 0.52 -0.15 -0.55 8.41 8.15 2dyrM1 HIS 36 HA -0.48 0.04 0.66 -0.75 4.63 4.10 2dyrM1 HIS 36 HB2 -0.95 0.14 0.13 -0.04 3.26 2.54 2dyrM1 HIS 36 HB3 -1.07 -0.09 0.15 -0.04 3.20 2.15 2dyrM1 HIS 36 HD2 -0.26 -0.03 0.01 -0.04 6.97 6.64 2dyrM1 HIS 36 HE1 -0.33 -0.04 -0.00 -0.04 7.75 7.33 2dyrM1 LEU 37 H -0.23 0.36 -0.70 -0.55 8.37 7.26 2dyrM1 LEU 37 HA -0.07 0.06 0.32 -0.75 4.35 3.91 2dyrM1 LEU 37 HB2 -0.09 0.36 0.18 -0.04 1.64 2.06 2dyrM1 LEU 37 HB3 -0.06 -0.07 -0.03 -0.04 1.64 1.44 2dyrM1 LEU 37 HG 0.05 0.03 0.03 -0.04 1.64 1.71 2dyrM1 LEU 37 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2dyrM1 LEU 37 HD23 0.12 -0.02 0.02 -0.04 0.89 0.97 2dyrM1 ASP 38 H -0.23 0.23 -0.11 -0.55 8.40 7.74 2dyrM1 ASP 38 HA -0.08 0.05 0.43 -0.75 4.63 4.26 2dyrM1 ASP 38 HB2 -0.17 0.03 0.13 -0.04 2.71 2.65 2dyrM1 ASP 38 HB3 -0.16 0.04 -0.01 -0.04 2.70 2.54 2dyrM1 ASN 39 H -0.30 0.13 -0.33 -0.55 8.53 7.49 2dyrM1 ASN 39 HA -0.09 0.05 0.28 -0.75 4.76 4.24 2dyrM1 ASN 39 HB2 -0.41 0.19 0.02 -0.04 2.88 2.64 2dyrM1 ASN 39 HB3 -0.09 -0.03 0.04 -0.04 2.79 2.67 2dyrM1 ASN 39 HD21 -0.17 -0.02 0.02 -0.04 7.03 6.82 2dyrM1 ASN 39 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 2dyrM1 TYR 40 H -0.20 0.28 -0.51 -0.55 8.29 7.30 2dyrM1 TYR 40 HA -0.02 0.07 0.61 -0.75 4.56 4.46 2dyrM1 TYR 40 HB2 -0.03 0.11 0.17 -0.04 3.06 3.27 2dyrM1 TYR 40 HB3 -0.01 -0.07 -0.01 -0.04 2.98 2.85 2dyrM1 TYR 40 HD2 -0.02 -0.00 -0.13 -0.04 7.15 6.95 2dyrM1 TYR 40 HE2 -0.09 -0.05 -0.04 -0.04 6.85 6.63 2dyrM1 LYS 41 H 0.06 0.59 0.12 -0.55 8.42 8.64 2dyrM1 LYS 41 HA 0.05 -0.04 0.32 -0.75 4.32 3.89 2dyrM1 LYS 41 HB2 -0.01 0.05 0.18 -0.04 1.87 2.04 2dyrM1 LYS 41 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 2dyrM1 LYS 41 HG2 0.03 -0.05 0.05 -0.04 1.46 1.45 2dyrM1 LYS 41 HG3 0.03 0.22 0.07 -0.04 1.46 1.73 2dyrM1 LYS 41 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 2dyrM1 LYS 41 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.52 2dyrM1 LYS 41 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2dyrM1 LYS 41 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2dyrM1 LYS 42 H 0.01 0.42 -0.39 -0.55 8.42 7.90 2dyrM1 LYS 42 HA 0.01 0.14 0.97 -0.75 4.32 4.70 2dyrM1 LYS 42 HB2 -0.01 -0.05 -0.14 -0.04 1.87 1.63 2dyrM1 LYS 42 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.86 2dyrM1 LYS 42 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.35 2dyrM1 LYS 42 HG3 -0.00 -0.03 -0.08 -0.04 1.46 1.31 2dyrM1 LYS 42 HD2 0.00 0.07 0.04 -0.04 1.69 1.77 2dyrM1 LYS 42 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2dyrM1 LYS 42 HE2 0.01 -0.09 0.00 -0.04 2.99 2.87 2dyrM1 LYS 42 HE3 0.01 0.04 0.13 -0.04 2.99 3.13 2dyrM1 SER 43 H 0.03 0.34 -0.07 -0.55 8.46 8.21 2dyrM1 SER 43 HA 0.02 0.04 0.26 -0.75 4.49 4.06 2dyrM1 SER 43 HB2 0.07 0.22 -0.03 -0.04 3.95 4.17 2dyrM1 SER 43 HB3 0.05 -0.12 0.10 -0.04 3.93 3.93