============================================================================= 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. TYR 20 0.840 164.282-161.236 140.362 -99.200 -91.000 TYR 22 0.840 158.574-170.638 134.023 -99.200 -91.000 TYR 58 0.840 176.803-172.270 131.383 -99.200 -91.000 TRP 63 1.040 170.553-174.238 131.998 -99.200 -91.000 TRP6 63 1.020 171.318-175.287 133.974 -99.200 -91.000 TYR 86 0.840 143.337-189.739 140.787 -99.200 -91.000 HIS 91 0.900 146.992-181.933 136.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrkM1 ALA 2 HA 0.02 -0.02 0.10 -0.75 4.34 3.69 2wrkM1 ALA 2 HB3 0.02 -0.03 0.03 -0.04 1.41 1.39 2wrkM1 ARG 3 H 0.02 0.07 0.02 -0.55 8.46 8.02 2wrkM1 ARG 3 HA 0.03 0.25 0.36 -0.75 4.34 4.22 2wrkM1 ARG 3 HB2 0.02 -0.06 0.07 -0.04 1.90 1.89 2wrkM1 ARG 3 HB3 0.02 0.09 -0.10 -0.04 1.80 1.77 2wrkM1 ARG 3 HG2 0.02 0.04 -0.17 -0.04 1.67 1.52 2wrkM1 ARG 3 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 2wrkM1 ARG 3 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 2wrkM1 ARG 3 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2wrkM1 ILE 4 H 0.03 0.51 0.23 -0.55 8.25 8.47 2wrkM1 ILE 4 HA 0.03 0.14 0.76 -0.75 4.18 4.35 2wrkM1 ILE 4 HB 0.04 -0.08 0.19 -0.04 1.89 2.00 2wrkM1 ILE 4 HG12 0.03 0.01 -0.14 -0.04 1.49 1.35 2wrkM1 ILE 4 HG13 0.03 0.25 0.05 -0.04 1.21 1.50 2wrkM1 ILE 4 HG23 0.04 -0.01 0.08 -0.04 0.93 1.00 2wrkM1 ILE 4 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 2wrkM1 ALA 5 H 0.04 0.04 0.11 -0.55 8.40 8.04 2wrkM1 ALA 5 HA 0.03 0.07 0.36 -0.75 4.34 4.05 2wrkM1 ALA 5 HB3 0.03 -0.04 0.12 -0.04 1.41 1.48 2wrkM1 GLY 6 H 0.03 -0.02 0.05 -0.55 8.43 7.94 2wrkM1 GLY 6 HA2 0.01 0.20 0.58 -0.51 4.01 4.29 2wrkM1 GLY 6 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 2wrkM1 VAL 7 H 0.00 0.11 0.10 -0.55 8.24 7.90 2wrkM1 VAL 7 HA 0.01 0.14 0.28 -0.75 4.13 3.80 2wrkM1 VAL 7 HB 0.00 -0.02 0.04 -0.04 2.12 2.11 2wrkM1 VAL 7 HG13 0.00 0.01 0.09 -0.04 0.97 1.04 2wrkM1 VAL 7 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.98 2wrkM1 GLU 8 H 0.02 0.07 -1.84 -0.55 8.60 6.31 2wrkM1 GLU 8 HA 0.03 0.14 0.66 -0.75 4.29 4.36 2wrkM1 GLU 8 HB2 0.05 -0.10 -0.03 -0.04 2.09 1.97 2wrkM1 GLU 8 HB3 0.06 0.12 -0.06 -0.04 1.99 2.07 2wrkM1 GLU 8 HG2 0.02 0.07 -0.12 -0.04 2.34 2.27 2wrkM1 GLU 8 HG3 0.02 -0.21 -0.16 -0.04 2.34 1.96 2wrkM1 ILE 9 H 0.05 0.24 0.06 -0.55 8.25 8.05 2wrkM1 ILE 9 HA 0.04 0.32 0.65 -0.75 4.18 4.44 2wrkM1 ILE 9 HB 0.03 -0.04 -0.03 -0.04 1.89 1.81 2wrkM1 ILE 9 HG12 0.02 0.01 -0.28 -0.04 1.49 1.20 2wrkM1 ILE 9 HG13 0.03 0.12 -0.66 -0.04 1.21 0.65 2wrkM1 ILE 9 HG23 0.03 0.01 -0.26 -0.04 0.93 0.66 2wrkM1 ILE 9 HD13 0.02 -0.08 -0.27 -0.04 0.88 0.51 2wrkM1 PRO 10 HA 0.21 0.08 0.46 -0.51 4.44 4.68 2wrkM1 PRO 10 HB2 -0.04 0.04 0.08 -0.04 2.28 2.32 2wrkM1 PRO 10 HB3 -0.03 0.15 0.06 -0.04 2.02 2.16 2wrkM1 PRO 10 HG2 0.01 -0.31 0.15 -0.04 2.03 1.84 2wrkM1 PRO 10 HG3 -0.00 0.01 0.01 -0.04 2.03 2.01 2wrkM1 PRO 10 HD2 0.03 0.34 0.17 -0.04 3.68 4.18 2wrkM1 PRO 10 HD3 0.05 0.11 -0.01 -0.04 3.65 3.76 2wrkM1 ARG 11 H 0.02 0.06 0.01 -0.55 8.46 7.99 2wrkM1 ARG 11 HA 0.02 0.01 0.24 -0.75 4.34 3.85 2wrkM1 ARG 11 HB2 0.04 0.11 -0.49 -0.04 1.90 1.52 2wrkM1 ARG 11 HB3 0.04 0.14 0.23 -0.04 1.80 2.17 2wrkM1 ARG 11 HG2 0.02 -0.19 0.11 -0.04 1.67 1.57 2wrkM1 ARG 11 HG3 0.02 0.02 0.02 -0.04 1.67 1.70 2wrkM1 ARG 11 HD2 0.03 0.08 -0.07 -0.04 3.22 3.22 2wrkM1 ARG 11 HD3 0.02 0.01 -0.01 -0.04 3.22 3.21 2wrkM1 ASN 12 H 0.02 0.17 0.08 -0.55 8.53 8.25 2wrkM1 ASN 12 HA 0.01 -0.17 0.29 -0.75 4.76 4.14 2wrkM1 ASN 12 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 2wrkM1 ASN 12 HB3 0.02 0.07 0.12 -0.04 2.79 2.95 2wrkM1 ASN 12 HD21 0.01 -0.00 0.05 -0.04 7.03 7.05 2wrkM1 ASN 12 HD22 0.01 0.03 0.13 -0.04 7.74 7.87 2wrkM1 LYS 13 H -0.01 0.18 0.18 -0.55 8.42 8.22 2wrkM1 LYS 13 HA -0.01 0.12 0.79 -0.75 4.32 4.47 2wrkM1 LYS 13 HB2 -0.03 0.18 0.01 -0.04 1.87 1.98 2wrkM1 LYS 13 HB3 -0.05 -0.07 0.11 -0.04 1.79 1.74 2wrkM1 LYS 13 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 2wrkM1 LYS 13 HG3 0.02 0.07 -0.27 -0.04 1.46 1.23 2wrkM1 LYS 13 HD2 0.02 0.05 -0.09 -0.04 1.69 1.64 2wrkM1 LYS 13 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 2wrkM1 LYS 13 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.95 2wrkM1 LYS 13 HE3 0.06 0.03 -0.05 -0.04 2.99 2.99 2wrkM1 ARG 14 H -0.03 0.12 0.16 -0.55 8.46 8.17 2wrkM1 ARG 14 HA -0.02 0.26 0.36 -0.75 4.34 4.19 2wrkM1 ARG 14 HB2 -0.03 -0.07 0.09 -0.04 1.90 1.84 2wrkM1 ARG 14 HB3 -0.02 -0.01 0.03 -0.04 1.80 1.76 2wrkM1 ARG 14 HG2 -0.01 0.19 0.07 -0.04 1.67 1.88 2wrkM1 ARG 14 HG3 -0.01 -0.03 0.11 -0.04 1.67 1.69 2wrkM1 ARG 14 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 2wrkM1 ARG 14 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2wrkM1 VAL 15 H -0.02 0.60 0.20 -0.55 8.24 8.47 2wrkM1 VAL 15 HA -0.04 0.05 0.74 -0.75 4.13 4.12 2wrkM1 VAL 15 HB -0.00 -0.04 0.05 -0.04 2.12 2.09 2wrkM1 VAL 15 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 2wrkM1 VAL 15 HG23 0.00 0.11 0.03 -0.04 0.95 1.05 2wrkM1 ASP 16 H -0.02 0.20 -0.08 -0.55 8.40 7.94 2wrkM1 ASP 16 HA -0.01 0.15 0.33 -0.75 4.63 4.35 2wrkM1 ASP 16 HB2 -0.01 0.03 0.02 -0.04 2.71 2.71 2wrkM1 ASP 16 HB3 -0.00 0.03 0.06 -0.04 2.70 2.74 2wrkM1 VAL 17 H -0.07 -0.01 -0.76 -0.55 8.24 6.85 2wrkM1 VAL 17 HA -0.10 0.14 0.63 -0.75 4.13 4.05 2wrkM1 VAL 17 HB -0.12 0.14 -0.01 -0.04 2.12 2.09 2wrkM1 VAL 17 HG13 -0.18 0.01 -0.14 -0.04 0.97 0.61 2wrkM1 VAL 17 HG23 -0.05 -0.02 -0.13 -0.04 0.95 0.72 2wrkM1 ALA 18 H -0.13 0.31 0.02 -0.55 8.40 8.04 2wrkM1 ALA 18 HA -0.37 0.05 0.33 -0.75 4.34 3.60 2wrkM1 ALA 18 HB3 -0.07 0.06 0.13 -0.04 1.41 1.48 2wrkM1 LEU 19 H -0.07 0.35 -0.25 -0.55 8.37 7.86 2wrkM1 LEU 19 HA -0.01 0.03 0.24 -0.75 4.35 3.86 2wrkM1 LEU 19 HB2 -0.02 0.02 -0.11 -0.04 1.64 1.49 2wrkM1 LEU 19 HB3 -0.01 -0.04 -0.12 -0.04 1.64 1.43 2wrkM1 LEU 19 HG 0.04 0.03 -0.04 -0.04 1.64 1.63 2wrkM1 LEU 19 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2wrkM1 LEU 19 HD23 -0.00 0.10 0.03 -0.04 0.89 0.98 2wrkM1 THR 20 H -0.12 0.44 -0.49 -0.55 8.28 7.57 2wrkM1 THR 20 HA -0.03 0.11 0.20 -0.75 4.39 3.92 2wrkM1 THR 20 HB -0.13 0.15 0.04 -0.04 4.32 4.35 2wrkM1 THR 20 HG23 0.08 -0.04 -0.08 -0.04 1.22 1.13 2wrkM1 TYR 21 H -0.03 0.50 -0.32 -0.55 8.29 7.89 2wrkM1 TYR 21 HA -0.01 -0.01 0.29 -0.75 4.56 4.08 2wrkM1 TYR 21 HB2 0.00 0.18 0.04 -0.04 3.06 3.24 2wrkM1 TYR 21 HB3 0.00 -0.08 0.11 -0.04 2.98 2.97 2wrkM1 TYR 21 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.97 2wrkM1 TYR 21 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.75 2wrkM1 ILE 22 H 0.06 0.58 -0.88 -0.55 8.25 7.47 2wrkM1 ILE 22 HA 0.08 0.04 0.89 -0.75 4.18 4.44 2wrkM1 ILE 22 HB 0.00 0.17 0.14 -0.04 1.89 2.17 2wrkM1 ILE 22 HG12 0.03 -0.08 0.01 -0.04 1.49 1.41 2wrkM1 ILE 22 HG13 0.05 -0.07 -0.03 -0.04 1.21 1.12 2wrkM1 ILE 22 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.70 2wrkM1 ILE 22 HD13 0.06 -0.01 -0.34 -0.04 0.88 0.54 2wrkM1 TYR 23 H 0.16 0.13 0.10 -0.55 8.29 8.12 2wrkM1 TYR 23 HA -0.03 0.09 0.45 -0.75 4.56 4.32 2wrkM1 TYR 23 HB2 -0.02 0.09 0.17 -0.04 3.06 3.25 2wrkM1 TYR 23 HB3 -0.03 -0.14 0.25 -0.04 2.98 3.03 2wrkM1 TYR 23 HD2 -0.03 0.01 -0.16 -0.04 7.15 6.92 2wrkM1 TYR 23 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 2wrkM1 GLY 24 H -0.22 0.20 0.26 -0.55 8.43 8.11 2wrkM1 GLY 24 HA2 -0.16 -0.03 0.33 -0.51 4.01 3.64 2wrkM1 GLY 24 HA3 -0.07 0.15 0.84 -0.51 4.01 4.42 2wrkM1 ILE 25 H -0.12 1.02 0.16 -0.55 8.25 8.77 2wrkM1 ILE 25 HA -0.33 0.05 0.98 -0.75 4.18 4.13 2wrkM1 ILE 25 HB -0.07 0.24 0.16 -0.04 1.89 2.17 2wrkM1 ILE 25 HG12 -0.25 -0.00 -0.11 -0.04 1.49 1.09 2wrkM1 ILE 25 HG13 -0.17 -0.05 -0.32 -0.04 1.21 0.62 2wrkM1 ILE 25 HG23 -0.07 -0.07 -0.38 -0.04 0.93 0.37 2wrkM1 ILE 25 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 2wrkM1 GLY 26 H -0.21 0.01 0.17 -0.55 8.43 7.86 2wrkM1 GLY 26 HA2 -0.08 0.35 0.92 -0.51 4.01 4.69 2wrkM1 GLY 26 HA3 -0.11 -0.01 0.38 -0.51 4.01 3.76 2wrkM1 LYS 27 H -0.04 0.23 0.18 -0.55 8.42 8.23 2wrkM1 LYS 27 HA -0.03 0.19 0.44 -0.75 4.32 4.16 2wrkM1 LYS 27 HB2 -0.02 0.04 0.16 -0.04 1.87 2.01 2wrkM1 LYS 27 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.80 2wrkM1 LYS 27 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 2wrkM1 LYS 27 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2wrkM1 LYS 27 HD2 -0.02 0.02 0.24 -0.04 1.69 1.89 2wrkM1 LYS 27 HD3 -0.03 0.01 0.10 -0.04 1.68 1.72 2wrkM1 LYS 27 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 2wrkM1 LYS 27 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.86 2wrkM1 ALA 28 H -0.05 -0.06 -0.53 -0.55 8.40 7.21 2wrkM1 ALA 28 HA 0.01 0.20 0.67 -0.75 4.34 4.46 2wrkM1 ALA 28 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2wrkM1 ARG 29 H -0.09 0.07 0.08 -0.55 8.46 7.96 2wrkM1 ARG 29 HA 0.24 0.07 0.37 -0.75 4.34 4.27 2wrkM1 ARG 29 HB2 -0.28 -0.05 0.14 -0.04 1.90 1.67 2wrkM1 ARG 29 HB3 -0.26 0.10 0.10 -0.04 1.80 1.70 2wrkM1 ARG 29 HG2 -0.40 0.02 0.10 -0.04 1.67 1.35 2wrkM1 ARG 29 HG3 -0.37 -0.15 0.18 -0.04 1.67 1.29 2wrkM1 ARG 29 HD2 -1.01 0.25 0.23 -0.04 3.22 2.65 2wrkM1 ARG 29 HD3 -3.44 0.03 0.08 -0.04 3.22 -0.15 2wrkM1 ALA 30 H -0.01 0.34 -0.59 -0.55 8.40 7.59 2wrkM1 ALA 30 HA 0.05 0.03 0.29 -0.75 4.34 3.96 2wrkM1 ALA 30 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 2wrkM1 LYS 31 H 0.03 0.35 -0.06 -0.55 8.42 8.19 2wrkM1 LYS 31 HA 0.04 0.03 0.48 -0.75 4.32 4.12 2wrkM1 LYS 31 HB2 0.04 0.09 0.16 -0.04 1.87 2.12 2wrkM1 LYS 31 HB3 0.03 -0.05 0.10 -0.04 1.79 1.83 2wrkM1 LYS 31 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 2wrkM1 LYS 31 HG3 0.01 0.14 0.17 -0.04 1.46 1.74 2wrkM1 LYS 31 HD2 0.01 0.03 0.09 -0.04 1.69 1.79 2wrkM1 LYS 31 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 2wrkM1 LYS 31 HE2 0.00 -0.06 0.03 -0.04 2.99 2.91 2wrkM1 LYS 31 HE3 -0.00 0.06 0.07 -0.04 2.99 3.07 2wrkM1 GLU 32 H 0.12 0.42 -0.36 -0.55 8.60 8.23 2wrkM1 GLU 32 HA 0.09 0.05 0.57 -0.75 4.29 4.25 2wrkM1 GLU 32 HB2 0.14 -0.02 0.03 -0.04 2.09 2.20 2wrkM1 GLU 32 HB3 0.27 0.06 0.10 -0.04 1.99 2.37 2wrkM1 GLU 32 HG2 0.17 -0.01 -0.21 -0.04 2.34 2.25 2wrkM1 GLU 32 HG3 0.11 -0.02 0.03 -0.04 2.34 2.42 2wrkM1 ALA 33 H 0.22 0.73 -0.00 -0.55 8.40 8.80 2wrkM1 ALA 33 HA 0.57 0.02 0.47 -0.75 4.34 4.64 2wrkM1 ALA 33 HB3 0.29 0.02 0.10 -0.04 1.41 1.79 2wrkM1 LEU 34 H 0.11 0.19 -0.71 -0.55 8.37 7.41 2wrkM1 LEU 34 HA 0.06 0.09 0.51 -0.75 4.35 4.26 2wrkM1 LEU 34 HB2 0.05 0.15 0.14 -0.04 1.64 1.94 2wrkM1 LEU 34 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 2wrkM1 LEU 34 HG 0.06 0.25 -0.02 -0.04 1.64 1.89 2wrkM1 LEU 34 HD13 0.02 -0.05 -0.05 -0.04 0.93 0.81 2wrkM1 LEU 34 HD23 0.04 0.04 -0.16 -0.04 0.89 0.77 2wrkM1 GLU 35 H 0.04 0.34 -0.01 -0.55 8.60 8.43 2wrkM1 GLU 35 HA -0.00 0.02 0.42 -0.75 4.29 3.97 2wrkM1 GLU 35 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.11 2wrkM1 GLU 35 HB3 0.02 0.02 0.18 -0.04 1.99 2.16 2wrkM1 GLU 35 HG2 0.03 0.26 0.23 -0.04 2.34 2.82 2wrkM1 GLU 35 HG3 -0.02 0.06 -0.22 -0.04 2.34 2.12 2wrkM1 LYS 36 H -0.00 0.40 -0.25 -0.55 8.42 8.02 2wrkM1 LYS 36 HA -0.16 0.01 0.34 -0.75 4.32 3.76 2wrkM1 LYS 36 HB2 -0.15 0.03 0.15 -0.04 1.87 1.86 2wrkM1 LYS 36 HB3 -0.83 0.02 0.03 -0.04 1.79 0.97 2wrkM1 LYS 36 HG2 -0.01 0.12 0.09 -0.04 1.46 1.62 2wrkM1 LYS 36 HG3 0.05 -0.05 -0.01 -0.04 1.46 1.41 2wrkM1 LYS 36 HD2 -0.35 0.02 -0.00 -0.04 1.69 1.32 2wrkM1 LYS 36 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.48 2wrkM1 LYS 36 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2wrkM1 LYS 36 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 2wrkM1 THR 37 H -0.09 0.46 -0.03 -0.55 8.28 8.07 2wrkM1 THR 37 HA -0.11 0.02 0.28 -0.75 4.39 3.83 2wrkM1 THR 37 HB 0.02 -0.07 -0.01 -0.04 4.32 4.21 2wrkM1 THR 37 HG23 0.09 -0.01 0.15 -0.04 1.22 1.41 2wrkM1 GLY 38 H -0.04 0.07 -1.48 -0.55 8.43 6.44 2wrkM1 GLY 38 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 2wrkM1 GLY 38 HA3 -0.03 -0.05 0.35 -0.51 4.01 3.77 2wrkM1 ILE 39 H 0.01 0.46 -0.05 -0.55 8.25 8.12 2wrkM1 ILE 39 HA 0.00 0.11 0.87 -0.75 4.18 4.40 2wrkM1 ILE 39 HB 0.02 -0.02 -0.08 -0.04 1.89 1.77 2wrkM1 ILE 39 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.35 2wrkM1 ILE 39 HG13 0.01 0.28 -0.64 -0.04 1.21 0.82 2wrkM1 ILE 39 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 2wrkM1 ILE 39 HD13 0.03 -0.04 -0.13 -0.04 0.88 0.70 2wrkM1 ASN 40 H 0.00 0.12 0.07 -0.55 8.53 8.18 2wrkM1 ASN 40 HA 0.00 0.10 0.38 -0.75 4.76 4.49 2wrkM1 ASN 40 HB2 0.00 0.06 0.11 -0.04 2.88 3.01 2wrkM1 ASN 40 HB3 0.00 -0.01 0.13 -0.04 2.79 2.87 2wrkM1 ASN 40 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 2wrkM1 ASN 40 HD22 0.00 0.10 0.08 -0.04 7.74 7.88 2wrkM1 PRO 41 HA 0.01 0.09 0.40 -0.51 4.44 4.42 2wrkM1 PRO 41 HB2 0.00 -0.04 0.11 -0.04 2.28 2.31 2wrkM1 PRO 41 HB3 0.00 -0.04 0.08 -0.04 2.02 2.03 2wrkM1 PRO 41 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2wrkM1 PRO 41 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 2wrkM1 PRO 41 HD2 0.00 0.01 0.21 -0.04 3.68 3.87 2wrkM1 PRO 41 HD3 0.01 0.24 0.23 -0.04 3.65 4.09 2wrkM1 ALA 42 H 0.00 0.12 -0.06 -0.55 8.40 7.91 2wrkM1 ALA 42 HA -0.00 -0.02 0.31 -0.75 4.34 3.88 2wrkM1 ALA 42 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 2wrkM1 THR 43 H 0.00 0.08 -0.34 -0.55 8.28 7.47 2wrkM1 THR 43 HA 0.00 -0.08 0.38 -0.75 4.39 3.94 2wrkM1 THR 43 HB 0.00 0.25 0.02 -0.04 4.32 4.55 2wrkM1 THR 43 HG23 0.00 -0.04 0.03 -0.04 1.22 1.17 2wrkM1 ARG 44 H -0.00 0.03 0.17 -0.55 8.46 8.11 2wrkM1 ARG 44 HA -0.01 0.20 0.42 -0.75 4.34 4.20 2wrkM1 ARG 44 HB2 0.00 -0.06 -0.05 -0.04 1.90 1.75 2wrkM1 ARG 44 HB3 -0.00 -0.06 -0.11 -0.04 1.80 1.59 2wrkM1 ARG 44 HG2 -0.00 0.01 0.08 -0.04 1.67 1.72 2wrkM1 ARG 44 HG3 0.00 0.02 -0.05 -0.04 1.67 1.60 2wrkM1 ARG 44 HD2 -0.00 -0.06 -0.30 -0.04 3.22 2.81 2wrkM1 ARG 44 HD3 -0.01 0.05 -0.27 -0.04 3.22 2.96 2wrkM1 VAL 45 H -0.01 0.46 0.13 -0.55 8.24 8.28 2wrkM1 VAL 45 HA 0.00 0.14 0.24 -0.75 4.13 3.76 2wrkM1 VAL 45 HB 0.01 -0.16 -0.13 -0.04 2.12 1.80 2wrkM1 VAL 45 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 2wrkM1 VAL 45 HG23 -0.01 0.05 0.03 -0.04 0.95 0.98 2wrkM1 LYS 46 H 0.00 0.00 -0.41 -0.55 8.42 7.46 2wrkM1 LYS 46 HA 0.01 0.08 0.33 -0.75 4.32 3.99 2wrkM1 LYS 46 HB2 0.01 -0.11 0.08 -0.04 1.87 1.80 2wrkM1 LYS 46 HB3 0.00 0.01 -0.09 -0.04 1.79 1.68 2wrkM1 LYS 46 HG2 0.01 0.04 0.13 -0.04 1.46 1.59 2wrkM1 LYS 46 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2wrkM1 LYS 46 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.56 2wrkM1 LYS 46 HD3 0.01 0.03 -0.14 -0.04 1.68 1.53 2wrkM1 LYS 46 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2wrkM1 LYS 46 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2wrkM1 ASP 47 H 0.00 0.59 -0.93 -0.55 8.40 7.51 2wrkM1 ASP 47 HA 0.01 0.11 0.75 -0.75 4.63 4.74 2wrkM1 ASP 47 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 2wrkM1 ASP 47 HB3 0.00 -0.04 0.01 -0.04 2.70 2.64 2wrkM1 LEU 48 H 0.01 0.27 -0.04 -0.55 8.37 8.06 2wrkM1 LEU 48 HA 0.01 0.08 0.75 -0.75 4.35 4.43 2wrkM1 LEU 48 HB2 0.01 0.06 0.00 -0.04 1.64 1.67 2wrkM1 LEU 48 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 2wrkM1 LEU 48 HG 0.01 0.07 -0.64 -0.04 1.64 1.04 2wrkM1 LEU 48 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 2wrkM1 LEU 48 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2wrkM1 THR 49 H 0.01 0.16 0.12 -0.55 8.28 8.02 2wrkM1 THR 49 HA 0.01 0.11 0.42 -0.75 4.39 4.17 2wrkM1 THR 49 HB 0.01 -0.23 0.21 -0.04 4.32 4.26 2wrkM1 THR 49 HG23 0.01 -0.19 0.06 -0.04 1.22 1.05 2wrkM1 GLU 50 H 0.01 0.19 0.22 -0.55 8.60 8.48 2wrkM1 GLU 50 HA 0.01 0.15 0.38 -0.75 4.29 4.08 2wrkM1 GLU 50 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 2wrkM1 GLU 50 HB3 0.01 0.06 0.15 -0.04 1.99 2.17 2wrkM1 GLU 50 HG2 0.01 -0.10 0.18 -0.04 2.34 2.38 2wrkM1 GLU 50 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2wrkM1 ALA 51 H 0.01 -0.13 -0.73 -0.55 8.40 7.00 2wrkM1 ALA 51 HA 0.01 0.16 0.61 -0.75 4.34 4.37 2wrkM1 ALA 51 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2wrkM1 GLU 52 H 0.01 -0.04 -0.02 -0.55 8.60 8.01 2wrkM1 GLU 52 HA 0.01 0.11 0.25 -0.75 4.29 3.91 2wrkM1 GLU 52 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2wrkM1 GLU 52 HB3 0.02 0.09 -0.05 -0.04 1.99 2.01 2wrkM1 GLU 52 HG2 0.01 0.15 0.06 -0.04 2.34 2.51 2wrkM1 GLU 52 HG3 0.01 -0.15 0.14 -0.04 2.34 2.29 2wrkM1 VAL 53 H 0.02 0.63 -0.29 -0.55 8.24 8.04 2wrkM1 VAL 53 HA 0.03 0.02 0.26 -0.75 4.13 3.69 2wrkM1 VAL 53 HB 0.02 -0.03 -0.01 -0.04 2.12 2.05 2wrkM1 VAL 53 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 2wrkM1 VAL 53 HG23 0.02 0.08 -0.16 -0.04 0.95 0.84 2wrkM1 VAL 54 H 0.02 0.26 -0.25 -0.55 8.24 7.73 2wrkM1 VAL 54 HA 0.03 0.03 0.40 -0.75 4.13 3.83 2wrkM1 VAL 54 HB 0.02 0.02 0.21 -0.04 2.12 2.33 2wrkM1 VAL 54 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.87 2wrkM1 VAL 54 HG23 0.02 0.03 0.10 -0.04 0.95 1.06 2wrkM1 ARG 55 H 0.02 0.68 0.06 -0.55 8.46 8.67 2wrkM1 ARG 55 HA 0.03 -0.04 0.29 -0.75 4.34 3.86 2wrkM1 ARG 55 HB2 0.01 -0.10 -0.02 -0.04 1.90 1.76 2wrkM1 ARG 55 HB3 0.02 0.02 -0.08 -0.04 1.80 1.72 2wrkM1 ARG 55 HG2 0.01 0.08 -0.30 -0.04 1.67 1.42 2wrkM1 ARG 55 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 2wrkM1 ARG 55 HD2 0.00 -0.10 -0.10 -0.04 3.22 2.98 2wrkM1 ARG 55 HD3 0.01 -0.15 -0.10 -0.04 3.22 2.94 2wrkM1 LEU 56 H 0.05 0.42 -1.03 -0.55 8.37 7.26 2wrkM1 LEU 56 HA 0.11 0.03 0.63 -0.75 4.35 4.36 2wrkM1 LEU 56 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 2wrkM1 LEU 56 HB3 0.05 0.24 0.26 -0.04 1.64 2.15 2wrkM1 LEU 56 HG 0.06 -0.05 -0.06 -0.04 1.64 1.55 2wrkM1 LEU 56 HD13 0.08 -0.04 -0.29 -0.04 0.93 0.63 2wrkM1 LEU 56 HD23 0.13 -0.03 -0.03 -0.04 0.89 0.93 2wrkM1 ARG 57 H 0.06 0.60 0.30 -0.55 8.46 8.87 2wrkM1 ARG 57 HA 0.06 -0.11 0.45 -0.75 4.34 3.98 2wrkM1 ARG 57 HB2 0.04 -0.06 0.10 -0.04 1.90 1.94 2wrkM1 ARG 57 HB3 0.04 0.12 0.18 -0.04 1.80 2.10 2wrkM1 ARG 57 HG2 0.04 0.04 0.06 -0.04 1.67 1.76 2wrkM1 ARG 57 HG3 0.04 -0.06 -0.37 -0.04 1.67 1.23 2wrkM1 ARG 57 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.11 2wrkM1 ARG 57 HD3 0.03 0.10 -0.01 -0.04 3.22 3.30 2wrkM1 GLU 58 H 0.06 0.93 -0.29 -0.55 8.60 8.75 2wrkM1 GLU 58 HA 0.05 -0.04 0.25 -0.75 4.29 3.79 2wrkM1 GLU 58 HB2 0.06 0.19 -0.16 -0.04 2.09 2.14 2wrkM1 GLU 58 HB3 0.05 -0.04 -0.06 -0.04 1.99 1.90 2wrkM1 GLU 58 HG2 0.04 0.08 -0.38 -0.04 2.34 2.03 2wrkM1 GLU 58 HG3 0.03 -0.06 -0.22 -0.04 2.34 2.04 2wrkM1 TYR 59 H 0.17 0.62 -0.66 -0.55 8.29 7.88 2wrkM1 TYR 59 HA -0.03 0.08 0.67 -0.75 4.56 4.54 2wrkM1 TYR 59 HB2 -0.01 0.02 0.09 -0.04 3.06 3.11 2wrkM1 TYR 59 HB3 0.02 0.17 0.27 -0.04 2.98 3.40 2wrkM1 TYR 59 HD2 -0.03 0.05 0.06 -0.04 7.15 7.19 2wrkM1 TYR 59 HE2 -0.12 -0.06 0.02 -0.04 6.85 6.65 2wrkM1 VAL 60 H 0.08 0.42 0.14 -0.55 8.24 8.33 2wrkM1 VAL 60 HA -0.07 -0.04 0.33 -0.75 4.13 3.60 2wrkM1 VAL 60 HB 0.06 -0.07 0.22 -0.04 2.12 2.28 2wrkM1 VAL 60 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 2wrkM1 VAL 60 HG23 0.09 0.04 -0.03 -0.04 0.95 1.01 2wrkM1 GLU 61 H 0.04 0.36 0.04 -0.55 8.60 8.50 2wrkM1 GLU 61 HA 0.07 0.02 0.36 -0.75 4.29 3.98 2wrkM1 GLU 61 HB2 0.04 0.05 0.01 -0.04 2.09 2.14 2wrkM1 GLU 61 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.93 2wrkM1 GLU 61 HG2 0.04 -0.11 -0.02 -0.04 2.34 2.21 2wrkM1 GLU 61 HG3 0.04 -0.04 0.05 -0.04 2.34 2.35 2wrkM1 ASN 62 H 0.02 0.21 -0.32 -0.55 8.53 7.90 2wrkM1 ASN 62 HA 0.02 -0.02 0.33 -0.75 4.76 4.34 2wrkM1 ASN 62 HB2 0.04 0.31 0.13 -0.04 2.88 3.31 2wrkM1 ASN 62 HB3 0.02 -0.12 0.16 -0.04 2.79 2.81 2wrkM1 ASN 62 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 2wrkM1 ASN 62 HD22 0.02 -0.04 0.05 -0.04 7.74 7.74 2wrkM1 THR 63 H -0.06 0.34 -0.85 -0.55 8.28 7.16 2wrkM1 THR 63 HA -0.13 0.07 0.84 -0.75 4.39 4.42 2wrkM1 THR 63 HB -0.75 0.09 0.24 -0.04 4.32 3.87 2wrkM1 THR 63 HG23 -0.78 -0.04 0.09 -0.04 1.22 0.44 2wrkM1 TRP 64 H -0.65 0.02 0.15 -0.55 7.97 6.94 2wrkM1 TRP 64 HA -0.02 -0.02 0.47 -0.75 4.62 4.29 2wrkM1 TRP 64 HB2 -0.02 0.11 0.03 -0.04 3.23 3.30 2wrkM1 TRP 64 HB3 -0.03 -0.06 0.15 -0.04 3.23 3.25 2wrkM1 TRP 64 HD1 -0.11 0.19 0.10 -0.04 7.22 7.36 2wrkM1 TRP 64 HE1 -0.24 -0.03 0.03 -0.04 10.20 9.92 2wrkM1 TRP 64 HE3 -0.02 0.01 0.05 -0.04 7.59 7.60 2wrkM1 TRP 64 HZ2 -0.07 0.02 0.04 -0.04 7.44 7.38 2wrkM1 TRP 64 HZ3 0.00 -0.03 0.03 -0.04 7.13 7.09 2wrkM1 TRP 64 HH2 0.01 -0.07 0.04 -0.04 7.19 7.13 2wrkM1 LYS 65 H 0.16 0.00 0.23 -0.55 8.42 8.26 2wrkM1 LYS 65 HA 0.09 0.17 0.69 -0.75 4.32 4.52 2wrkM1 LYS 65 HB2 0.05 0.10 0.22 -0.04 1.87 2.20 2wrkM1 LYS 65 HB3 0.06 0.01 0.17 -0.04 1.79 1.98 2wrkM1 LYS 65 HG2 0.08 -0.11 0.16 -0.04 1.46 1.54 2wrkM1 LYS 65 HG3 0.05 0.02 -0.00 -0.04 1.46 1.49 2wrkM1 LYS 65 HD2 0.03 0.07 0.03 -0.04 1.69 1.78 2wrkM1 LYS 65 HD3 0.04 -0.02 0.05 -0.04 1.68 1.71 2wrkM1 LYS 65 HE2 0.03 -0.07 -0.06 -0.04 2.99 2.85 2wrkM1 LYS 65 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.90 2wrkM1 LEU 66 H 0.04 0.12 0.15 -0.55 8.37 8.14 2wrkM1 LEU 66 HA 0.04 0.15 0.87 -0.75 4.35 4.65 2wrkM1 LEU 66 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 2wrkM1 LEU 66 HB3 0.04 0.27 0.29 -0.04 1.64 2.20 2wrkM1 LEU 66 HG -0.07 0.10 -0.43 -0.04 1.64 1.19 2wrkM1 LEU 66 HD13 0.08 -0.04 -0.03 -0.04 0.93 0.90 2wrkM1 LEU 66 HD23 -0.02 -0.04 -0.16 -0.04 0.89 0.63 2wrkM1 GLU 67 H 0.11 0.51 0.16 -0.55 8.60 8.84 2wrkM1 GLU 67 HA -0.25 -0.11 0.31 -0.75 4.29 3.48 2wrkM1 GLU 67 HB2 -0.18 -0.01 0.06 -0.04 2.09 1.91 2wrkM1 GLU 67 HB3 -0.06 0.03 0.20 -0.04 1.99 2.12 2wrkM1 GLU 67 HG2 0.03 0.08 0.09 -0.04 2.34 2.50 2wrkM1 GLU 67 HG3 -0.02 0.02 -0.13 -0.04 2.34 2.17 2wrkM1 GLY 68 H -0.25 0.11 0.17 -0.55 8.43 7.91 2wrkM1 GLY 68 HA2 -0.10 0.03 0.45 -0.51 4.01 3.88 2wrkM1 GLY 68 HA3 -0.07 0.18 0.54 -0.51 4.01 4.16 2wrkM1 GLU 69 H -0.02 0.46 0.29 -0.55 8.60 8.78 2wrkM1 GLU 69 HA -0.01 -0.02 0.49 -0.75 4.29 4.00 2wrkM1 GLU 69 HB2 -0.00 -0.02 0.19 -0.04 2.09 2.21 2wrkM1 GLU 69 HB3 0.01 0.07 0.28 -0.04 1.99 2.31 2wrkM1 GLU 69 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 2wrkM1 GLU 69 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 2wrkM1 LEU 70 H -0.02 0.46 -0.21 -0.55 8.37 8.04 2wrkM1 LEU 70 HA 0.02 0.05 0.26 -0.75 4.35 3.93 2wrkM1 LEU 70 HB2 0.04 0.35 -0.05 -0.04 1.64 1.93 2wrkM1 LEU 70 HB3 0.03 -0.14 -0.79 -0.04 1.64 0.70 2wrkM1 LEU 70 HG 0.06 -0.01 -0.12 -0.04 1.64 1.54 2wrkM1 LEU 70 HD13 0.07 0.06 -0.08 -0.04 0.93 0.94 2wrkM1 LEU 70 HD23 0.24 -0.06 -0.48 -0.04 0.89 0.55 2wrkM1 ARG 71 H -0.08 0.18 -0.31 -0.55 8.46 7.70 2wrkM1 ARG 71 HA -0.08 0.10 0.34 -0.75 4.34 3.94 2wrkM1 ARG 71 HB2 -0.65 0.07 0.18 -0.04 1.90 1.46 2wrkM1 ARG 71 HB3 -0.22 -0.22 0.33 -0.04 1.80 1.66 2wrkM1 ARG 71 HG2 -0.18 0.01 0.07 -0.04 1.67 1.52 2wrkM1 ARG 71 HG3 -0.13 0.12 -0.42 -0.04 1.67 1.20 2wrkM1 ARG 71 HD2 -0.14 0.08 -0.01 -0.04 3.22 3.10 2wrkM1 ARG 71 HD3 -0.24 0.03 0.04 -0.04 3.22 3.01 2wrkM1 ALA 72 H -0.06 0.60 -0.01 -0.55 8.40 8.39 2wrkM1 ALA 72 HA -0.03 0.07 0.48 -0.75 4.34 4.10 2wrkM1 ALA 72 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 2wrkM1 GLU 73 H -0.01 -0.02 -0.14 -0.55 8.60 7.88 2wrkM1 GLU 73 HA -0.00 -0.00 0.29 -0.75 4.29 3.82 2wrkM1 GLU 73 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 2wrkM1 GLU 73 HB3 0.02 0.12 0.11 -0.04 1.99 2.19 2wrkM1 GLU 73 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.12 2wrkM1 GLU 73 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 2wrkM1 VAL 74 H 0.02 0.75 -0.26 -0.55 8.24 8.20 2wrkM1 VAL 74 HA 0.02 -0.04 0.33 -0.75 4.13 3.69 2wrkM1 VAL 74 HB 0.03 0.26 0.17 -0.04 2.12 2.54 2wrkM1 VAL 74 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2wrkM1 VAL 74 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2wrkM1 ALA 75 H -0.00 0.35 -0.04 -0.55 8.40 8.16 2wrkM1 ALA 75 HA -0.01 -0.03 0.41 -0.75 4.34 3.95 2wrkM1 ALA 75 HB3 -0.01 0.01 0.15 -0.04 1.41 1.51 2wrkM1 ALA 76 H -0.01 0.55 -0.10 -0.55 8.40 8.29 2wrkM1 ALA 76 HA -0.02 -0.03 0.30 -0.75 4.34 3.83 2wrkM1 ALA 76 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43 2wrkM1 ASN 77 H -0.01 0.68 -0.28 -0.55 8.53 8.37 2wrkM1 ASN 77 HA -0.02 -0.04 0.42 -0.75 4.76 4.36 2wrkM1 ASN 77 HB2 -0.02 0.35 0.32 -0.04 2.88 3.49 2wrkM1 ASN 77 HB3 -0.02 -0.11 0.04 -0.04 2.79 2.66 2wrkM1 ASN 77 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 2wrkM1 ASN 77 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67 2wrkM1 ILE 78 H -0.05 0.52 0.14 -0.55 8.25 8.31 2wrkM1 ILE 78 HA -0.21 -0.08 0.34 -0.75 4.18 3.48 2wrkM1 ILE 78 HB -0.07 0.14 0.15 -0.04 1.89 2.07 2wrkM1 ILE 78 HG12 -0.10 -0.09 0.06 -0.04 1.49 1.33 2wrkM1 ILE 78 HG13 -0.04 0.29 0.11 -0.04 1.21 1.54 2wrkM1 ILE 78 HG23 -0.30 -0.01 -0.02 -0.04 0.93 0.56 2wrkM1 ILE 78 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.82 2wrkM1 LYS 79 H -0.05 0.60 -0.53 -0.55 8.42 7.88 2wrkM1 LYS 79 HA -0.05 0.03 0.42 -0.75 4.32 3.96 2wrkM1 LYS 79 HB2 -0.03 0.21 0.12 -0.04 1.87 2.13 2wrkM1 LYS 79 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 2wrkM1 LYS 79 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2wrkM1 LYS 79 HG3 -0.03 0.02 -0.14 -0.04 1.46 1.28 2wrkM1 LYS 79 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 2wrkM1 LYS 79 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2wrkM1 LYS 79 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 2wrkM1 LYS 79 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2wrkM1 ARG 80 H -0.04 0.92 0.08 -0.55 8.46 8.87 2wrkM1 ARG 80 HA -0.02 0.01 0.49 -0.75 4.34 4.07 2wrkM1 ARG 80 HB2 -0.02 0.05 0.21 -0.04 1.90 2.10 2wrkM1 ARG 80 HB3 -0.03 0.01 0.11 -0.04 1.80 1.85 2wrkM1 ARG 80 HG2 -0.01 -0.09 0.04 -0.04 1.67 1.57 2wrkM1 ARG 80 HG3 -0.01 -0.01 0.10 -0.04 1.67 1.71 2wrkM1 ARG 80 HD2 -0.00 -0.03 0.02 -0.04 3.22 3.16 2wrkM1 ARG 80 HD3 -0.01 0.02 0.02 -0.04 3.22 3.22 2wrkM1 LEU 81 H -0.07 0.46 -0.36 -0.55 8.37 7.85 2wrkM1 LEU 81 HA -0.03 -0.09 0.50 -0.75 4.35 3.97 2wrkM1 LEU 81 HB2 -0.20 0.42 0.12 -0.04 1.64 1.94 2wrkM1 LEU 81 HB3 -0.10 -0.17 0.02 -0.04 1.64 1.34 2wrkM1 LEU 81 HG -0.14 -0.02 -0.10 -0.04 1.64 1.35 2wrkM1 LEU 81 HD13 -0.02 -0.05 -0.08 -0.04 0.93 0.75 2wrkM1 LEU 81 HD23 -0.09 -0.06 -0.18 -0.04 0.89 0.52 2wrkM1 MET 82 H -0.05 0.36 -0.81 -0.55 8.47 7.42 2wrkM1 MET 82 HA -0.02 0.07 0.63 -0.75 4.52 4.44 2wrkM1 MET 82 HB2 -0.03 0.12 0.17 -0.04 2.15 2.37 2wrkM1 MET 82 HB3 -0.02 -0.05 0.16 -0.04 2.03 2.08 2wrkM1 MET 82 HG2 -0.08 0.40 0.06 -0.04 2.63 2.96 2wrkM1 MET 82 HG3 -0.04 -0.11 -0.08 -0.04 2.56 2.28 2wrkM1 MET 82 HE3 -0.01 -0.03 -0.11 -0.04 2.10 1.91 2wrkM1 ASP 83 H -0.02 0.09 -0.65 -0.55 8.40 7.27 2wrkM1 ASP 83 HA -0.01 0.09 0.40 -0.75 4.63 4.36 2wrkM1 ASP 83 HB2 -0.00 -0.07 0.21 -0.04 2.71 2.81 2wrkM1 ASP 83 HB3 -0.01 0.30 0.29 -0.04 2.70 3.24 2wrkM1 ILE 84 H 0.00 0.07 0.11 -0.55 8.25 7.88 2wrkM1 ILE 84 HA 0.00 0.11 0.47 -0.75 4.18 4.00 2wrkM1 ILE 84 HB 0.01 -0.08 0.07 -0.04 1.89 1.85 2wrkM1 ILE 84 HG12 0.00 -0.04 0.06 -0.04 1.49 1.47 2wrkM1 ILE 84 HG13 0.01 -0.01 0.03 -0.04 1.21 1.19 2wrkM1 ILE 84 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 2wrkM1 ILE 84 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 2wrkM1 GLY 85 H 0.01 -0.11 -0.25 -0.55 8.43 7.52 2wrkM1 GLY 85 HA2 0.01 0.15 0.21 -0.51 4.01 3.87 2wrkM1 GLY 85 HA3 0.01 0.25 0.81 -0.51 4.01 4.57 2wrkM1 CYS 86 H 0.01 0.24 0.20 -0.55 8.50 8.41 2wrkM1 CYS 86 HA 0.06 0.22 0.75 -0.75 4.58 4.85 2wrkM1 CYS 86 HB2 0.06 -0.09 0.18 -0.04 2.97 3.09 2wrkM1 CYS 86 HB3 0.03 0.09 0.11 -0.04 2.97 3.16 2wrkM1 TYR 87 H 0.18 0.17 0.17 -0.55 8.29 8.26 2wrkM1 TYR 87 HA 0.02 0.12 0.41 -0.75 4.56 4.36 2wrkM1 TYR 87 HB2 0.01 0.05 0.17 -0.04 3.06 3.25 2wrkM1 TYR 87 HB3 0.02 -0.08 0.18 -0.04 2.98 3.06 2wrkM1 TYR 87 HD2 0.01 -0.00 0.02 -0.04 7.15 7.14 2wrkM1 TYR 87 HE2 0.01 0.01 0.02 -0.04 6.85 6.84 2wrkM1 ARG 88 H 0.13 0.06 -0.04 -0.55 8.46 8.06 2wrkM1 ARG 88 HA -0.01 0.08 0.32 -0.75 4.34 3.97 2wrkM1 ARG 88 HB2 0.05 -0.06 0.02 -0.04 1.90 1.86 2wrkM1 ARG 88 HB3 0.10 0.05 -0.01 -0.04 1.80 1.90 2wrkM1 ARG 88 HG2 0.09 0.06 0.04 -0.04 1.67 1.83 2wrkM1 ARG 88 HG3 0.12 -0.09 0.10 -0.04 1.67 1.77 2wrkM1 ARG 88 HD2 0.06 0.02 0.02 -0.04 3.22 3.28 2wrkM1 ARG 88 HD3 0.05 -0.04 0.03 -0.04 3.22 3.23 2wrkM1 GLY 89 H 0.02 -0.23 -0.66 -0.55 8.43 7.02 2wrkM1 GLY 89 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.73 2wrkM1 GLY 89 HA3 -0.00 0.04 0.44 -0.51 4.01 3.97 2wrkM1 LEU 90 H -0.01 0.46 -0.01 -0.55 8.37 8.27 2wrkM1 LEU 90 HA -0.00 0.01 0.31 -0.75 4.35 3.92 2wrkM1 LEU 90 HB2 -0.12 -0.14 0.23 -0.04 1.64 1.57 2wrkM1 LEU 90 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.59 2wrkM1 LEU 90 HG 0.03 0.11 0.01 -0.04 1.64 1.74 2wrkM1 LEU 90 HD13 0.06 -0.02 -0.00 -0.04 0.93 0.93 2wrkM1 LEU 90 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 2wrkM1 ARG 91 H -0.22 0.18 -0.01 -0.55 8.46 7.86 2wrkM1 ARG 91 HA -0.16 -0.08 0.26 -0.75 4.34 3.61 2wrkM1 ARG 91 HB2 -0.12 0.24 -0.03 -0.04 1.90 1.95 2wrkM1 ARG 91 HB3 -0.26 0.06 -0.31 -0.04 1.80 1.25 2wrkM1 ARG 91 HG2 -0.70 0.00 0.01 -0.04 1.67 0.94 2wrkM1 ARG 91 HG3 -0.48 -0.09 -0.04 -0.04 1.67 1.02 2wrkM1 ARG 91 HD2 -0.25 -0.00 0.02 -0.04 3.22 2.95 2wrkM1 ARG 91 HD3 -0.20 0.04 -0.27 -0.04 3.22 2.75 2wrkM1 HIS 92 H 0.31 0.35 -0.10 -0.55 8.41 8.42 2wrkM1 HIS 92 HA -0.04 0.01 0.48 -0.75 4.63 4.33 2wrkM1 HIS 92 HB2 -0.03 0.15 0.21 -0.04 3.26 3.55 2wrkM1 HIS 92 HB3 -0.03 -0.08 0.07 -0.04 3.20 3.12 2wrkM1 HIS 92 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.90 2wrkM1 HIS 92 HE1 -0.04 -0.15 -0.00 -0.04 7.75 7.51 2wrkM1 ARG 93 H 0.07 0.71 0.31 -0.55 8.46 9.01 2wrkM1 ARG 93 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 2wrkM1 ARG 93 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 2wrkM1 ARG 93 HB3 0.01 -0.07 0.02 -0.04 1.80 1.71 2wrkM1 ARG 93 HG2 0.01 -0.05 0.05 -0.04 1.67 1.63 2wrkM1 ARG 93 HG3 0.01 0.19 0.02 -0.04 1.67 1.85 2wrkM1 ARG 93 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 2wrkM1 ARG 93 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 2wrkM1 ARG 94 H -0.01 0.26 -0.81 -0.55 8.46 7.35 2wrkM1 ARG 94 HA -0.01 0.09 0.65 -0.75 4.34 4.32 2wrkM1 ARG 94 HB2 -0.05 0.04 -0.06 -0.04 1.90 1.79 2wrkM1 ARG 94 HB3 -0.03 -0.04 -0.00 -0.04 1.80 1.69 2wrkM1 ARG 94 HG2 -0.01 -0.03 -0.22 -0.04 1.67 1.36 2wrkM1 ARG 94 HG3 -0.02 -0.07 -0.09 -0.04 1.67 1.45 2wrkM1 ARG 94 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 2wrkM1 ARG 94 HD3 -0.01 0.09 -0.00 -0.04 3.22 3.26 2wrkM1 GLY 95 H -0.03 0.39 -0.02 -0.55 8.43 8.22 2wrkM1 GLY 95 HA2 -0.03 0.01 0.40 -0.51 4.01 3.88 2wrkM1 GLY 95 HA3 -0.03 0.06 0.69 -0.51 4.01 4.22 2wrkM1 LEU 96 H -0.08 0.20 -0.14 -0.55 8.37 7.81 2wrkM1 LEU 96 HA -0.06 0.16 0.54 -0.75 4.35 4.23 2wrkM1 LEU 96 HB2 -0.09 -0.05 -0.03 -0.04 1.64 1.43 2wrkM1 LEU 96 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.56 2wrkM1 LEU 96 HG -0.04 0.06 -0.23 -0.04 1.64 1.39 2wrkM1 LEU 96 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.81 2wrkM1 LEU 96 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.67 2wrkM1 PRO 97 HA -0.11 0.02 0.44 -0.51 4.44 4.28 2wrkM1 PRO 97 HB2 -0.03 -0.01 -0.20 -0.04 2.28 1.99 2wrkM1 PRO 97 HB3 -0.04 0.00 0.03 -0.04 2.02 1.98 2wrkM1 PRO 97 HG2 -0.03 0.00 -0.05 -0.04 2.03 1.91 2wrkM1 PRO 97 HG3 -0.02 -0.01 -0.09 -0.04 2.03 1.87 2wrkM1 PRO 97 HD2 -0.05 0.12 0.13 -0.04 3.68 3.84 2wrkM1 PRO 97 HD3 -0.04 0.15 0.11 -0.04 3.65 3.82 2wrkM1 VAL 98 H -0.13 0.10 0.13 -0.55 8.24 7.79 2wrkM1 VAL 98 HA -0.15 0.17 0.52 -0.75 4.13 3.92 2wrkM1 VAL 98 HB -0.02 -0.03 0.02 -0.04 2.12 2.05 2wrkM1 VAL 98 HG13 0.11 0.02 0.03 -0.04 0.97 1.09 2wrkM1 VAL 98 HG23 -0.36 0.03 0.05 -0.04 0.95 0.63 2wrkM1 ARG 99 H -0.02 0.04 -0.05 -0.55 8.46 7.88 2wrkM1 ARG 99 HA 0.04 0.10 0.55 -0.75 4.34 4.27 2wrkM1 ARG 99 HB2 0.00 -0.02 0.14 -0.04 1.90 1.98 2wrkM1 ARG 99 HB3 0.01 0.06 0.07 -0.04 1.80 1.91 2wrkM1 ARG 99 HG2 0.02 0.04 -0.06 -0.04 1.67 1.64 2wrkM1 ARG 99 HG3 -0.00 -0.11 0.04 -0.04 1.67 1.56 2wrkM1 ARG 99 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 2wrkM1 ARG 99 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 2wrkM1 GLY 100 H 0.09 0.38 0.14 -0.55 8.43 8.49 2wrkM1 GLY 100 HA2 0.11 0.01 0.30 -0.51 4.01 3.92 2wrkM1 GLY 100 HA3 0.06 -0.00 0.31 -0.51 4.01 3.87 2wrkM1 GLN 101 H 0.05 0.13 -0.04 -0.55 8.47 8.07 2wrkM1 GLN 101 HA 0.02 0.23 0.78 -0.75 4.36 4.63 2wrkM1 GLN 101 HB2 0.00 -0.02 -0.18 -0.04 2.15 1.91 2wrkM1 GLN 101 HB3 0.00 -0.28 0.12 -0.04 2.02 1.83 2wrkM1 GLN 101 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 2wrkM1 GLN 101 HG3 0.01 0.42 -0.83 -0.04 2.39 1.96 2wrkM1 GLN 101 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 2wrkM1 GLN 101 HE22 -0.01 0.04 -0.12 -0.04 7.69 7.56 2wrkM1 ARG 102 H 0.01 0.18 0.07 -0.55 8.46 8.16 2wrkM1 ARG 102 HA 0.01 0.19 0.79 -0.75 4.34 4.57 2wrkM1 ARG 102 HB2 0.01 0.07 0.05 -0.04 1.90 1.99 2wrkM1 ARG 102 HB3 0.00 -0.05 0.20 -0.04 1.80 1.91 2wrkM1 ARG 102 HG2 0.00 -0.22 -0.02 -0.04 1.67 1.39 2wrkM1 ARG 102 HG3 0.01 0.10 0.01 -0.04 1.67 1.75 2wrkM1 ARG 102 HD2 0.00 0.05 -0.01 -0.04 3.22 3.22 2wrkM1 ARG 102 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2wrkM1 THR 103 H 0.01 0.30 0.03 -0.55 8.28 8.07 2wrkM1 THR 103 HA -0.00 0.22 0.69 -0.75 4.39 4.54 2wrkM1 THR 103 HB -0.00 0.08 0.19 -0.04 4.32 4.55 2wrkM1 THR 103 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2wrkM1 ARG 104 H 0.00 -0.09 -0.57 -0.55 8.46 7.25 2wrkM1 ARG 104 HA 0.00 0.29 0.90 -0.75 4.34 4.78 2wrkM1 ARG 104 HB2 0.00 0.03 -0.06 -0.04 1.90 1.83 2wrkM1 ARG 104 HB3 0.00 -0.07 -0.03 -0.04 1.80 1.66 2wrkM1 ARG 104 HG2 0.00 0.02 -0.19 -0.04 1.67 1.46 2wrkM1 ARG 104 HG3 0.00 0.05 0.08 -0.04 1.67 1.76 2wrkM1 ARG 104 HD2 0.00 0.00 -0.02 -0.04 3.22 3.17 2wrkM1 ARG 104 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 2wrkM1 THR 105 H 0.00 -0.06 0.03 -0.55 8.28 7.69 2wrkM1 THR 105 HA -0.00 0.35 1.07 -0.75 4.39 5.06 2wrkM1 THR 105 HB -0.00 0.01 0.13 -0.04 4.32 4.42 2wrkM1 THR 105 HG23 0.00 0.01 -0.16 -0.04 1.22 1.02 2wrkM1 ASN 106 H -0.00 0.16 0.07 -0.55 8.53 8.21 2wrkM1 ASN 106 HA -0.00 0.16 0.46 -0.75 4.76 4.61 2wrkM1 ASN 106 HB2 -0.00 0.01 -0.08 -0.04 2.88 2.76 2wrkM1 ASN 106 HB3 -0.01 -0.50 0.31 -0.04 2.79 2.55 2wrkM1 ASN 106 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 2wrkM1 ASN 106 HD22 -0.00 -0.08 -0.05 -0.04 7.74 7.57 2wrkM1 ALA 107 H -0.01 0.16 0.20 -0.55 8.40 8.20 2wrkM1 ALA 107 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2wrkM1 ALA 107 HB3 -0.02 0.12 0.19 -0.04 1.41 1.66 2wrkM1 ARG 108 H -0.01 0.02 -0.10 -0.55 8.46 7.83 2wrkM1 ARG 108 HA -0.01 0.15 0.17 -0.75 4.34 3.89 2wrkM1 ARG 108 HB2 -0.01 -0.09 0.07 -0.04 1.90 1.84 2wrkM1 ARG 108 HB3 -0.01 0.08 -0.02 -0.04 1.80 1.81 2wrkM1 ARG 108 HG2 -0.01 0.03 -0.00 -0.04 1.67 1.65 2wrkM1 ARG 108 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2wrkM1 ARG 108 HD2 -0.01 -0.11 -0.31 -0.04 3.22 2.75 2wrkM1 ARG 108 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 2wrkM1 THR 109 H -0.01 -0.17 -0.77 -0.55 8.28 6.77 2wrkM1 THR 109 HA -0.01 0.18 0.60 -0.75 4.39 4.41 2wrkM1 THR 109 HB -0.02 -0.07 0.01 -0.04 4.32 4.20 2wrkM1 THR 109 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.12 2wrkM1 ARG 110 H -0.02 0.18 0.04 -0.55 8.46 8.10 2wrkM1 ARG 110 HA -0.03 0.17 0.87 -0.75 4.34 4.60 2wrkM1 ARG 110 HB2 -0.04 -0.11 0.07 -0.04 1.90 1.77 2wrkM1 ARG 110 HB3 -0.06 0.33 0.03 -0.04 1.80 2.06 2wrkM1 ARG 110 HG2 -0.05 0.08 -0.07 -0.04 1.67 1.58 2wrkM1 ARG 110 HG3 -0.04 -0.15 -0.10 -0.04 1.67 1.33 2wrkM1 ARG 110 HD2 -0.09 -0.14 -0.06 -0.04 3.22 2.89 2wrkM1 ARG 110 HD3 -0.09 -0.19 -0.27 -0.04 3.22 2.63 2wrkM1 LYS 111 H -0.02 0.17 -0.13 -0.55 8.42 7.89 2wrkM1 LYS 111 HA -0.02 0.23 0.78 -0.75 4.32 4.56 2wrkM1 LYS 111 HB2 -0.02 -0.04 -0.09 -0.04 1.87 1.69 2wrkM1 LYS 111 HB3 -0.01 -0.06 -0.22 -0.04 1.79 1.46 2wrkM1 LYS 111 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2wrkM1 LYS 111 HG3 -0.02 0.08 0.02 -0.04 1.46 1.51 2wrkM1 LYS 111 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.60 2wrkM1 LYS 111 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 2wrkM1 LYS 111 HE2 -0.01 -0.03 -0.17 -0.04 2.99 2.75 2wrkM1 LYS 111 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.84 2wrkM1 GLY 112 H -0.01 0.11 0.05 -0.55 8.43 8.03 2wrkM1 GLY 112 HA2 -0.01 0.16 0.46 -0.51 4.01 4.11 2wrkM1 GLY 112 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 2wrkM1 PRO 113 HA -0.01 -0.10 0.36 -0.51 4.44 4.19 2wrkM1 PRO 113 HB2 -0.01 0.01 0.10 -0.04 2.28 2.34 2wrkM1 PRO 113 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2wrkM1 PRO 113 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.06 2wrkM1 PRO 113 HG3 -0.01 0.05 0.13 -0.04 2.03 2.17 2wrkM1 PRO 113 HD2 -0.01 0.03 0.16 -0.04 3.68 3.83 2wrkM1 PRO 113 HD3 -0.01 0.35 0.27 -0.04 3.65 4.23 2wrkM1 ARG 114 H -0.01 0.00 0.08 -0.55 8.46 7.98 2wrkM1 ARG 114 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 2wrkM1 ARG 114 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.86 2wrkM1 ARG 114 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.70 2wrkM1 ARG 114 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 2wrkM1 ARG 114 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 2wrkM1 ARG 114 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2wrkM1 ARG 114 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2wrkM1 LYS 115 H -0.00 0.15 -0.02 -0.55 8.42 8.00 2wrkM1 LYS 115 HA -0.00 0.14 0.90 -0.75 4.32 4.60 2wrkM1 LYS 115 HB2 -0.00 0.01 0.16 -0.04 1.87 1.99 2wrkM1 LYS 115 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 2wrkM1 LYS 115 HG2 -0.00 0.18 -0.17 -0.04 1.46 1.42 2wrkM1 LYS 115 HG3 -0.00 -0.06 0.08 -0.04 1.46 1.43 2wrkM1 LYS 115 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 2wrkM1 LYS 115 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2wrkM1 LYS 115 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2wrkM1 LYS 115 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wrkM1 THR 116 H -0.00 0.15 -0.07 -0.55 8.28 7.82 2wrkM1 THR 116 HA -0.00 0.01 0.28 -0.75 4.39 3.93 2wrkM1 THR 116 HB -0.00 -0.03 0.01 -0.04 4.32 4.26 2wrkM1 THR 116 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 2wrkM1 VAL 117 H -0.00 0.20 0.14 -0.55 8.24 8.02 2wrkM1 VAL 117 HA -0.00 0.14 1.02 -0.75 4.13 4.53 2wrkM1 VAL 117 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 2wrkM1 VAL 117 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.78 2wrkM1 VAL 117 HG23 -0.00 0.02 -0.17 -0.04 0.95 0.76 2wrkM1 ALA 118 H -0.00 0.11 0.09 -0.55 8.40 8.05 2wrkM1 ALA 118 HA -0.00 0.02 0.28 -0.75 4.34 3.89 2wrkM1 ALA 118 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.41 2wrkM1 GLY 119 H -0.00 -0.02 0.16 -0.55 8.43 8.02 2wrkM1 GLY 119 HA2 -0.00 0.27 0.97 -0.51 4.01 4.74 2wrkM1 GLY 119 HA3 -0.00 -0.05 0.40 -0.51 4.01 3.85 2wrkM1 LYS 120 H -0.00 0.03 0.16 -0.55 8.42 8.05 2wrkM1 LYS 120 HA -0.00 -0.04 0.37 -0.75 4.32 3.89 2wrkM1 LYS 120 HB2 -0.00 0.37 -0.08 -0.04 1.87 2.12 2wrkM1 LYS 120 HB3 0.00 0.07 0.14 -0.04 1.79 1.96 2wrkM1 LYS 120 HG2 0.00 0.03 -0.05 -0.04 1.46 1.40 2wrkM1 LYS 120 HG3 0.00 -0.04 0.04 -0.04 1.46 1.41 2wrkM1 LYS 120 HD2 -0.00 -0.29 -0.19 -0.04 1.69 1.17 2wrkM1 LYS 120 HD3 -0.00 0.17 -0.34 -0.04 1.68 1.47 2wrkM1 LYS 120 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 2wrkM1 LYS 120 HE3 -0.00 -0.05 -0.09 -0.04 2.99 2.81 2wrkM1 LYS 121 H -0.00 -0.07 -1.01 -0.55 8.42 6.78 2wrkM1 LYS 121 HA -0.00 0.02 0.23 -0.75 4.32 3.82 2wrkM1 LYS 121 HB2 -0.00 0.07 -0.30 -0.04 1.87 1.59 2wrkM1 LYS 121 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.86 2wrkM1 LYS 121 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.40 2wrkM1 LYS 121 HG3 -0.00 0.04 0.03 -0.04 1.46 1.49 2wrkM1 LYS 121 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 2wrkM1 LYS 121 HD3 -0.00 -0.17 -0.12 -0.04 1.68 1.34 2wrkM1 LYS 121 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 2wrkM1 LYS 121 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.84 2wrkM1 LYS 122 H -0.00 0.19 0.18 -0.55 8.42 8.23 2wrkM1 LYS 122 HA 0.00 0.05 0.36 -0.75 4.32 3.99 2wrkM1 LYS 122 HB2 -0.00 0.01 0.06 -0.04 1.87 1.91 2wrkM1 LYS 122 HB3 -0.00 0.23 0.13 -0.04 1.79 2.11 2wrkM1 LYS 122 HG2 -0.00 0.02 -0.17 -0.04 1.46 1.27 2wrkM1 LYS 122 HG3 -0.00 -0.19 -0.42 -0.04 1.46 0.81 2wrkM1 LYS 122 HD2 -0.00 -0.11 -0.42 -0.04 1.69 1.13 2wrkM1 LYS 122 HD3 -0.00 0.25 -0.31 -0.04 1.68 1.58 2wrkM1 LYS 122 HE2 -0.00 0.05 -0.12 -0.04 2.99 2.87 2wrkM1 LYS 122 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 2wrkM1 ALA 123 H 0.00 0.12 0.12 -0.55 8.40 8.10 2wrkM1 ALA 123 HA -0.00 0.04 0.51 -0.75 4.34 4.14 2wrkM1 ALA 123 HB3 0.00 -0.00 0.11 -0.04 1.41 1.47 2wrkM1 PRO 124 HA -0.00 -0.01 0.24 -0.51 4.44 4.16 2wrkM1 PRO 124 HB2 -0.00 0.09 0.11 -0.04 2.28 2.44 2wrkM1 PRO 124 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.11 2wrkM1 PRO 124 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2wrkM1 PRO 124 HG3 -0.00 0.02 0.15 -0.04 2.03 2.16 2wrkM1 PRO 124 HD2 -0.00 0.05 0.16 -0.04 3.68 3.85 2wrkM1 PRO 124 HD3 -0.00 0.21 0.37 -0.04 3.65 4.19 2wrkM1 ARG 125 H -0.00 0.03 0.03 -0.55 8.46 7.97 2wrkM1 ARG 125 HA -0.00 0.18 0.75 -0.75 4.34 4.51 2wrkM1 ARG 125 HB2 -0.00 -0.15 0.04 -0.04 1.90 1.75 2wrkM1 ARG 125 HB3 -0.00 0.10 0.06 -0.04 1.80 1.93 2wrkM1 ARG 125 HG2 -0.00 -0.02 -0.29 -0.04 1.67 1.32 2wrkM1 ARG 125 HG3 -0.00 -0.09 -0.04 -0.04 1.67 1.50 2wrkM1 ARG 125 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 2wrkM1 ARG 125 HD3 -0.00 0.13 0.10 -0.04 3.22 3.40