============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 28 1.000 -89.161 10.787 -53.260 -99.200 -91.000 TYR 60 0.840 -82.537 2.136 -40.495 -99.200 -91.000 TYR 65 0.840 -100.452 11.769 -41.762 -99.200 -91.000 HIS 71 0.900 -105.769 3.460 -45.041 -99.200 -91.000 HIS 76 0.900 -96.907 -9.125 -44.338 -99.200 -91.000 TYR 94 0.840 -88.124 9.030 -41.675 -99.200 -91.000 HIS 95 0.900 -95.824 13.589 -44.192 -99.200 -91.000 TYR 101 0.840 -92.647 1.303 -54.932 -99.200 -91.000 TYR 116 0.840 -102.763 15.533 -50.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdkL1 PRO 5 HA -0.00 -0.11 0.21 -0.51 4.44 4.03 2wdkL1 PRO 5 HB2 -0.00 -0.01 -0.11 -0.04 2.28 2.12 2wdkL1 PRO 5 HB3 -0.00 -0.01 -0.02 -0.04 2.02 1.95 2wdkL1 PRO 5 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 2wdkL1 PRO 5 HG3 -0.00 0.01 0.01 -0.04 2.03 2.01 2wdkL1 PRO 5 HD2 -0.00 -0.01 0.04 -0.04 3.68 3.66 2wdkL1 PRO 5 HD3 -0.00 0.01 0.02 -0.04 3.65 3.63 2wdkL1 THR 6 H -0.00 0.08 0.10 -0.55 8.28 7.91 2wdkL1 THR 6 HA -0.00 0.19 0.57 -0.75 4.39 4.40 2wdkL1 THR 6 HB -0.00 0.12 0.11 -0.04 4.32 4.51 2wdkL1 THR 6 HG23 -0.00 -0.09 0.04 -0.04 1.22 1.13 2wdkL1 ILE 7 H -0.00 0.19 0.18 -0.55 8.25 8.07 2wdkL1 ILE 7 HA -0.00 0.16 0.40 -0.75 4.18 3.98 2wdkL1 ILE 7 HB -0.00 -0.05 0.18 -0.04 1.89 1.97 2wdkL1 ILE 7 HG12 -0.00 -0.00 0.11 -0.04 1.49 1.56 2wdkL1 ILE 7 HG13 -0.00 0.04 0.05 -0.04 1.21 1.27 2wdkL1 ILE 7 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 2wdkL1 ILE 7 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.86 2wdkL1 ASN 8 H -0.00 0.12 -0.03 -0.55 8.53 8.07 2wdkL1 ASN 8 HA -0.00 0.10 0.31 -0.75 4.76 4.42 2wdkL1 ASN 8 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 2wdkL1 ASN 8 HB3 -0.00 -0.02 0.00 -0.04 2.79 2.73 2wdkL1 ASN 8 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 2wdkL1 ASN 8 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2wdkL1 GLN 9 H -0.00 0.02 -0.62 -0.55 8.47 7.32 2wdkL1 GLN 9 HA -0.00 0.05 0.44 -0.75 4.36 4.09 2wdkL1 GLN 9 HB2 -0.00 0.09 0.11 -0.04 2.15 2.31 2wdkL1 GLN 9 HB3 -0.00 0.06 -0.04 -0.04 2.02 1.99 2wdkL1 GLN 9 HG2 -0.00 0.05 0.05 -0.04 2.40 2.45 2wdkL1 GLN 9 HG3 -0.00 -0.06 0.01 -0.04 2.39 2.30 2wdkL1 GLN 9 HE21 -0.00 0.03 0.03 -0.04 6.97 6.99 2wdkL1 GLN 9 HE22 -0.00 0.03 0.02 -0.04 7.69 7.69 2wdkL1 LEU 10 H -0.00 0.44 -0.08 -0.55 8.37 8.18 2wdkL1 LEU 10 HA -0.00 -0.06 0.32 -0.75 4.35 3.86 2wdkL1 LEU 10 HB2 -0.00 0.06 0.17 -0.04 1.64 1.83 2wdkL1 LEU 10 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.51 2wdkL1 LEU 10 HG -0.00 0.08 -0.14 -0.04 1.64 1.53 2wdkL1 LEU 10 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2wdkL1 LEU 10 HD23 -0.00 -0.01 -0.15 -0.04 0.89 0.68 2wdkL1 VAL 11 H -0.00 0.55 -0.20 -0.55 8.24 8.05 2wdkL1 VAL 11 HA -0.00 -0.01 0.33 -0.75 4.13 3.69 2wdkL1 VAL 11 HB -0.00 0.13 0.12 -0.04 2.12 2.33 2wdkL1 VAL 11 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 2wdkL1 VAL 11 HG23 -0.00 0.00 -0.09 -0.04 0.95 0.82 2wdkL1 ARG 12 H -0.00 0.30 -0.29 -0.55 8.46 7.92 2wdkL1 ARG 12 HA -0.00 0.02 0.44 -0.75 4.34 4.05 2wdkL1 ARG 12 HB2 -0.00 -0.11 0.30 -0.04 1.90 2.05 2wdkL1 ARG 12 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.81 2wdkL1 ARG 12 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.60 2wdkL1 ARG 12 HG3 -0.00 0.35 0.16 -0.04 1.67 2.14 2wdkL1 ARG 12 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 2wdkL1 ARG 12 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2wdkL1 LYS 13 H -0.00 0.13 0.16 -0.55 8.42 8.15 2wdkL1 LYS 13 HA -0.00 -0.04 0.37 -0.75 4.32 3.90 2wdkL1 LYS 13 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 2wdkL1 LYS 13 HB3 -0.00 0.12 -0.04 -0.04 1.79 1.82 2wdkL1 LYS 13 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 2wdkL1 LYS 13 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2wdkL1 LYS 13 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 2wdkL1 LYS 13 HD3 -0.00 -0.04 0.07 -0.04 1.68 1.67 2wdkL1 LYS 13 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.95 2wdkL1 LYS 13 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2wdkL1 GLY 14 H -0.00 0.01 -0.09 -0.55 8.43 7.80 2wdkL1 GLY 14 HA2 -0.00 0.11 0.36 -0.51 4.01 3.97 2wdkL1 GLY 14 HA3 -0.00 0.14 0.48 -0.51 4.01 4.12 2wdkL1 ARG 15 H -0.00 0.11 0.15 -0.55 8.46 8.17 2wdkL1 ARG 15 HA -0.00 0.11 0.74 -0.75 4.34 4.43 2wdkL1 ARG 15 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 2wdkL1 ARG 15 HB3 -0.00 0.04 -0.02 -0.04 1.80 1.77 2wdkL1 ARG 15 HG2 -0.00 -0.04 -0.07 -0.04 1.67 1.51 2wdkL1 ARG 15 HG3 -0.00 -0.01 -0.01 -0.04 1.67 1.60 2wdkL1 ARG 15 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2wdkL1 ARG 15 HD3 -0.00 0.08 0.00 -0.04 3.22 3.25 2wdkL1 GLU 16 H -0.00 0.12 0.13 -0.55 8.60 8.30 2wdkL1 GLU 16 HA -0.00 0.17 0.88 -0.75 4.29 4.58 2wdkL1 GLU 16 HB2 -0.00 0.05 -0.02 -0.04 2.09 2.08 2wdkL1 GLU 16 HB3 -0.00 -0.05 0.10 -0.04 1.99 1.99 2wdkL1 GLU 16 HG2 -0.00 0.12 -0.38 -0.04 2.34 2.03 2wdkL1 GLU 16 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 2wdkL1 LYS 17 H -0.00 0.14 0.14 -0.55 8.42 8.15 2wdkL1 LYS 17 HA -0.00 0.02 0.46 -0.75 4.32 4.05 2wdkL1 LYS 17 HB2 -0.00 0.04 0.13 -0.04 1.87 2.00 2wdkL1 LYS 17 HB3 -0.00 0.02 -0.08 -0.04 1.79 1.69 2wdkL1 LYS 17 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 2wdkL1 LYS 17 HG3 -0.00 0.02 0.01 -0.04 1.46 1.44 2wdkL1 LYS 17 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 2wdkL1 LYS 17 HD3 -0.00 -0.21 0.18 -0.04 1.68 1.61 2wdkL1 LYS 17 HE2 -0.00 0.05 0.02 -0.04 2.99 3.01 2wdkL1 LYS 17 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2wdkL1 VAL 18 H -0.00 0.04 0.14 -0.55 8.24 7.87 2wdkL1 VAL 18 HA -0.00 0.16 0.44 -0.75 4.13 3.97 2wdkL1 VAL 18 HB -0.00 0.05 -0.04 -0.04 2.12 2.09 2wdkL1 VAL 18 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 2wdkL1 VAL 18 HG23 -0.00 -0.07 0.10 -0.04 0.95 0.93 2wdkL1 ARG 19 H -0.00 -0.02 0.02 -0.55 8.46 7.90 2wdkL1 ARG 19 HA -0.00 -0.07 0.38 -0.75 4.34 3.90 2wdkL1 ARG 19 HB2 0.00 -0.06 -0.17 -0.04 1.90 1.62 2wdkL1 ARG 19 HB3 0.00 0.30 0.14 -0.04 1.80 2.20 2wdkL1 ARG 19 HG2 0.00 0.07 -0.30 -0.04 1.67 1.40 2wdkL1 ARG 19 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 2wdkL1 ARG 19 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 2wdkL1 ARG 19 HD3 0.00 -0.03 -0.07 -0.04 3.22 3.08 2wdkL1 LYS 20 H -0.00 0.09 0.12 -0.55 8.42 8.08 2wdkL1 LYS 20 HA -0.00 0.24 0.87 -0.75 4.32 4.68 2wdkL1 LYS 20 HB2 -0.01 0.03 0.06 -0.04 1.87 1.92 2wdkL1 LYS 20 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.68 2wdkL1 LYS 20 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.38 2wdkL1 LYS 20 HG3 -0.01 0.03 -0.24 -0.04 1.46 1.20 2wdkL1 LYS 20 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2wdkL1 LYS 20 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2wdkL1 LYS 20 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2wdkL1 LYS 20 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2wdkL1 LYS 21 H -0.00 0.15 0.13 -0.55 8.42 8.14 2wdkL1 LYS 21 HA 0.00 0.14 0.67 -0.75 4.32 4.37 2wdkL1 LYS 21 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.85 2wdkL1 LYS 21 HB3 0.00 0.04 -0.10 -0.04 1.79 1.69 2wdkL1 LYS 21 HG2 0.00 0.02 -0.03 -0.04 1.46 1.42 2wdkL1 LYS 21 HG3 0.00 0.04 -0.07 -0.04 1.46 1.40 2wdkL1 LYS 21 HD2 -0.00 -0.13 -0.05 -0.04 1.69 1.47 2wdkL1 LYS 21 HD3 -0.00 -0.01 0.05 -0.04 1.68 1.68 2wdkL1 LYS 21 HE2 -0.00 0.08 0.01 -0.04 2.99 3.03 2wdkL1 LYS 21 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 2wdkL1 SER 22 H 0.01 0.17 0.07 -0.55 8.46 8.16 2wdkL1 SER 22 HA -0.00 0.10 0.41 -0.75 4.49 4.23 2wdkL1 SER 22 HB2 0.01 0.06 0.06 -0.04 3.95 4.04 2wdkL1 SER 22 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 2wdkL1 LYS 23 H -0.02 0.37 0.31 -0.55 8.42 8.53 2wdkL1 LYS 23 HA -0.03 0.01 0.23 -0.75 4.32 3.78 2wdkL1 LYS 23 HB2 -0.03 0.05 0.17 -0.04 1.87 2.01 2wdkL1 LYS 23 HB3 -0.04 0.00 0.03 -0.04 1.79 1.74 2wdkL1 LYS 23 HG2 -0.06 -0.01 0.07 -0.04 1.46 1.42 2wdkL1 LYS 23 HG3 -0.04 -0.01 0.10 -0.04 1.46 1.47 2wdkL1 LYS 23 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 2wdkL1 LYS 23 HD3 -0.04 0.02 0.01 -0.04 1.68 1.62 2wdkL1 LYS 23 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 2wdkL1 LYS 23 HE3 -0.05 -0.06 0.03 -0.04 2.99 2.87 2wdkL1 VAL 24 H -0.02 -0.10 -1.33 -0.55 8.24 6.24 2wdkL1 VAL 24 HA -0.11 0.14 0.57 -0.75 4.13 3.97 2wdkL1 VAL 24 HB -0.09 -0.06 -0.15 -0.04 2.12 1.78 2wdkL1 VAL 24 HG13 0.07 -0.04 -0.10 -0.04 0.97 0.87 2wdkL1 VAL 24 HG23 -0.44 0.07 0.11 -0.04 0.95 0.65 2wdkL1 PRO 25 HA 0.08 0.07 0.57 -0.51 4.44 4.65 2wdkL1 PRO 25 HB2 0.13 -0.02 0.23 -0.04 2.28 2.57 2wdkL1 PRO 25 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 2wdkL1 PRO 25 HG2 0.29 0.01 0.08 -0.04 2.03 2.36 2wdkL1 PRO 25 HG3 0.14 0.06 0.07 -0.04 2.03 2.26 2wdkL1 PRO 25 HD2 0.06 0.13 0.11 -0.04 3.68 3.93 2wdkL1 PRO 25 HD3 0.05 0.35 0.04 -0.04 3.65 4.05 2wdkL1 ALA 26 H 0.18 0.55 -0.23 -0.55 8.40 8.36 2wdkL1 ALA 26 HA -0.11 -0.01 0.29 -0.75 4.34 3.76 2wdkL1 ALA 26 HB3 0.13 0.03 -0.09 -0.04 1.41 1.44 2wdkL1 LEU 27 H -0.02 -0.17 -2.09 -0.55 8.37 5.55 2wdkL1 LEU 27 HA -0.09 -0.02 0.29 -0.75 4.35 3.77 2wdkL1 LEU 27 HB2 -0.17 0.29 0.00 -0.04 1.64 1.73 2wdkL1 LEU 27 HB3 -0.17 -0.02 0.03 -0.04 1.64 1.44 2wdkL1 LEU 27 HG -0.54 -0.11 -0.06 -0.04 1.64 0.89 2wdkL1 LEU 27 HD13 -0.83 0.01 0.04 -0.04 0.93 0.11 2wdkL1 LEU 27 HD23 -0.44 0.11 -0.14 -0.04 0.89 0.38 2wdkL1 LYS 28 H -0.03 0.16 0.10 -0.55 8.42 8.09 2wdkL1 LYS 28 HA -0.01 0.05 0.32 -0.75 4.32 3.92 2wdkL1 LYS 28 HB2 -0.03 0.15 -0.12 -0.04 1.87 1.83 2wdkL1 LYS 28 HB3 -0.02 0.04 0.18 -0.04 1.79 1.95 2wdkL1 LYS 28 HG2 -0.02 0.00 0.06 -0.04 1.46 1.47 2wdkL1 LYS 28 HG3 -0.04 -0.04 -0.09 -0.04 1.46 1.25 2wdkL1 LYS 28 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2wdkL1 LYS 28 HD3 -0.01 0.00 0.00 -0.04 1.68 1.63 2wdkL1 LYS 28 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2wdkL1 LYS 28 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.96 2wdkL1 GLY 29 H -0.01 -0.08 -1.19 -0.55 8.43 6.60 2wdkL1 GLY 29 HA2 -0.01 -0.01 0.15 -0.51 4.01 3.63 2wdkL1 GLY 29 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 2wdkL1 ALA 30 H -0.03 0.02 -0.86 -0.55 8.40 6.99 2wdkL1 ALA 30 HA -0.04 0.01 0.29 -0.75 4.34 3.85 2wdkL1 ALA 30 HB3 -0.02 0.00 0.02 -0.04 1.41 1.38 2wdkL1 PRO 31 HA -0.34 0.05 0.41 -0.51 4.44 4.05 2wdkL1 PRO 31 HB2 -0.24 -0.05 0.10 -0.04 2.28 2.06 2wdkL1 PRO 31 HB3 -0.46 0.00 0.11 -0.04 2.02 1.63 2wdkL1 PRO 31 HG2 -0.08 -0.02 0.11 -0.04 2.03 2.00 2wdkL1 PRO 31 HG3 -0.13 0.04 0.14 -0.04 2.03 2.04 2wdkL1 PRO 31 HD2 -0.05 0.04 0.20 -0.04 3.68 3.83 2wdkL1 PRO 31 HD3 -0.06 0.14 0.21 -0.04 3.65 3.89 2wdkL1 PHE 32 H -0.02 0.08 -0.27 -0.55 8.34 7.58 2wdkL1 PHE 32 HA 0.02 0.29 0.85 -0.75 4.62 5.03 2wdkL1 PHE 32 HB2 0.02 -0.12 -0.03 -0.04 3.15 2.98 2wdkL1 PHE 32 HB3 0.03 -0.00 0.04 -0.04 3.06 3.08 2wdkL1 PHE 32 HD2 0.02 0.12 0.11 -0.04 7.28 7.48 2wdkL1 PHE 32 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 2wdkL1 PHE 32 HZ -0.00 -0.05 -0.01 -0.04 7.32 7.21 2wdkL1 ARG 33 H 0.17 0.36 0.24 -0.55 8.46 8.69 2wdkL1 ARG 33 HA 0.03 0.15 0.91 -0.75 4.34 4.68 2wdkL1 ARG 33 HB2 -0.04 0.39 -0.03 -0.04 1.90 2.17 2wdkL1 ARG 33 HB3 -0.06 -0.13 0.05 -0.04 1.80 1.62 2wdkL1 ARG 33 HG2 -0.17 -0.10 -0.11 -0.04 1.67 1.25 2wdkL1 ARG 33 HG3 -0.08 -0.05 -0.08 -0.04 1.67 1.42 2wdkL1 ARG 33 HD2 -0.14 0.23 -0.03 -0.04 3.22 3.23 2wdkL1 ARG 33 HD3 -0.13 -0.21 0.01 -0.04 3.22 2.84 2wdkL1 ARG 34 H 0.01 0.18 0.19 -0.55 8.46 8.28 2wdkL1 ARG 34 HA 0.03 0.26 1.19 -0.75 4.34 5.06 2wdkL1 ARG 34 HB2 0.09 -0.01 0.04 -0.04 1.90 1.98 2wdkL1 ARG 34 HB3 -0.04 -0.06 0.17 -0.04 1.80 1.83 2wdkL1 ARG 34 HG2 -0.20 0.09 -0.11 -0.04 1.67 1.41 2wdkL1 ARG 34 HG3 -0.34 0.06 0.03 -0.04 1.67 1.38 2wdkL1 ARG 34 HD2 -0.62 -0.03 -0.04 -0.04 3.22 2.49 2wdkL1 ARG 34 HD3 -0.44 -0.01 -0.03 -0.04 3.22 2.70 2wdkL1 GLY 35 H -0.05 0.49 0.24 -0.55 8.43 8.56 2wdkL1 GLY 35 HA2 -0.07 0.14 0.75 -0.51 4.01 4.31 2wdkL1 GLY 35 HA3 -0.06 -0.06 0.09 -0.51 4.01 3.47 2wdkL1 VAL 36 H -0.06 0.82 0.23 -0.55 8.24 8.67 2wdkL1 VAL 36 HA -0.07 0.26 1.10 -0.75 4.13 4.67 2wdkL1 VAL 36 HB -0.09 -0.01 0.10 -0.04 2.12 2.08 2wdkL1 VAL 36 HG13 -0.11 0.07 -0.23 -0.04 0.97 0.65 2wdkL1 VAL 36 HG23 -0.07 -0.03 -0.24 -0.04 0.95 0.56 2wdkL1 CYS 37 H -0.06 0.35 0.12 -0.55 8.50 8.36 2wdkL1 CYS 37 HA -0.06 0.16 0.65 -0.75 4.58 4.58 2wdkL1 CYS 37 HB2 -0.07 -0.05 -0.25 -0.04 2.97 2.56 2wdkL1 CYS 37 HB3 -0.06 -0.04 -0.11 -0.04 2.97 2.72 2wdkL1 THR 38 H -0.06 0.28 0.12 -0.55 8.28 8.08 2wdkL1 THR 38 HA -0.15 0.27 0.71 -0.75 4.39 4.46 2wdkL1 THR 38 HB -0.07 0.02 0.05 -0.04 4.32 4.28 2wdkL1 THR 38 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 2wdkL1 VAL 39 H -0.04 0.14 0.07 -0.55 8.24 7.86 2wdkL1 VAL 39 HA -0.03 0.19 0.82 -0.75 4.13 4.36 2wdkL1 VAL 39 HB -0.02 -0.10 0.07 -0.04 2.12 2.03 2wdkL1 VAL 39 HG13 -0.01 -0.01 -0.23 -0.04 0.97 0.68 2wdkL1 VAL 39 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.68 2wdkL1 VAL 40 H -0.03 0.19 -0.09 -0.55 8.24 7.76 2wdkL1 VAL 40 HA -0.06 0.21 0.84 -0.75 4.13 4.36 2wdkL1 VAL 40 HB -0.07 -0.00 0.09 -0.04 2.12 2.10 2wdkL1 VAL 40 HG13 -0.23 0.02 -0.07 -0.04 0.97 0.65 2wdkL1 VAL 40 HG23 -0.10 -0.04 -0.49 -0.04 0.95 0.27 2wdkL1 ARG 41 H -0.01 0.19 -0.08 -0.55 8.46 8.01 2wdkL1 ARG 41 HA 0.01 0.18 0.87 -0.75 4.34 4.65 2wdkL1 ARG 41 HB2 0.00 -0.05 -0.15 -0.04 1.90 1.66 2wdkL1 ARG 41 HB3 0.01 0.00 -0.08 -0.04 1.80 1.68 2wdkL1 ARG 41 HG2 0.02 -0.10 0.15 -0.04 1.67 1.70 2wdkL1 ARG 41 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.61 2wdkL1 ARG 41 HD2 0.02 -0.03 -0.43 -0.04 3.22 2.74 2wdkL1 ARG 41 HD3 0.02 0.15 0.03 -0.04 3.22 3.37 2wdkL1 THR 42 H 0.02 0.15 0.17 -0.55 8.28 8.07 2wdkL1 THR 42 HA 0.04 0.16 1.01 -0.75 4.39 4.85 2wdkL1 THR 42 HB 0.04 0.06 -0.06 -0.04 4.32 4.32 2wdkL1 THR 42 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25 2wdkL1 VAL 43 H 0.05 0.56 0.19 -0.55 8.24 8.49 2wdkL1 VAL 43 HA 0.03 0.20 0.98 -0.75 4.13 4.58 2wdkL1 VAL 43 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 2wdkL1 VAL 43 HG13 0.04 0.01 -0.21 -0.04 0.97 0.76 2wdkL1 VAL 43 HG23 0.04 0.05 -0.24 -0.04 0.95 0.77 2wdkL1 THR 44 H 0.02 0.14 0.18 -0.55 8.28 8.07 2wdkL1 THR 44 HA 0.03 0.26 0.91 -0.75 4.39 4.83 2wdkL1 THR 44 HB 0.02 0.06 0.16 -0.04 4.32 4.52 2wdkL1 THR 44 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 2wdkL1 PRO 45 HA 0.01 0.08 0.38 -0.51 4.44 4.40 2wdkL1 PRO 45 HB2 0.01 0.04 -0.12 -0.04 2.28 2.16 2wdkL1 PRO 45 HB3 0.02 -0.07 -0.06 -0.04 2.02 1.86 2wdkL1 PRO 45 HG2 0.01 0.44 -0.17 -0.04 2.03 2.27 2wdkL1 PRO 45 HG3 0.02 -0.19 -0.21 -0.04 2.03 1.60 2wdkL1 PRO 45 HD2 0.02 0.21 0.31 -0.04 3.68 4.17 2wdkL1 PRO 45 HD3 0.03 0.04 -0.00 -0.04 3.65 3.67 2wdkL1 LYS 46 H -0.00 0.16 0.21 -0.55 8.42 8.24 2wdkL1 LYS 46 HA 0.00 0.15 0.60 -0.75 4.32 4.32 2wdkL1 LYS 46 HB2 -0.00 0.24 0.20 -0.04 1.87 2.26 2wdkL1 LYS 46 HB3 -0.01 -0.06 0.21 -0.04 1.79 1.90 2wdkL1 LYS 46 HG2 -0.00 -1.05 0.30 -0.04 1.46 0.66 2wdkL1 LYS 46 HG3 -0.00 0.09 0.11 -0.04 1.46 1.62 2wdkL1 LYS 46 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 2wdkL1 LYS 46 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2wdkL1 LYS 46 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.99 2wdkL1 LYS 46 HE3 -0.00 0.02 0.03 -0.04 2.99 2.99 2wdkL1 LYS 47 H -0.00 0.06 0.15 -0.55 8.42 8.07 2wdkL1 LYS 47 HA 0.00 0.03 0.40 -0.75 4.32 4.00 2wdkL1 LYS 47 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.96 2wdkL1 LYS 47 HB3 -0.00 0.02 0.17 -0.04 1.79 1.94 2wdkL1 LYS 47 HG2 -0.00 0.04 -0.08 -0.04 1.46 1.39 2wdkL1 LYS 47 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2wdkL1 LYS 47 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2wdkL1 LYS 47 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 2wdkL1 LYS 47 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2wdkL1 LYS 47 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.95 2wdkL1 PRO 48 HA 0.00 0.30 1.02 -0.51 4.44 5.25 2wdkL1 PRO 48 HB2 0.00 -0.00 0.17 -0.04 2.28 2.41 2wdkL1 PRO 48 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2wdkL1 PRO 48 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 2wdkL1 PRO 48 HG3 -0.00 0.01 0.01 -0.04 2.03 2.00 2wdkL1 PRO 48 HD2 -0.00 0.10 0.01 -0.04 3.68 3.74 2wdkL1 PRO 48 HD3 -0.00 0.01 0.14 -0.04 3.65 3.76 2wdkL1 ASN 49 H 0.00 0.39 -0.25 -0.55 8.53 8.13 2wdkL1 ASN 49 HA 0.01 0.20 0.98 -0.75 4.76 5.19 2wdkL1 ASN 49 HB2 0.00 -0.04 -0.07 -0.04 2.88 2.74 2wdkL1 ASN 49 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.68 2wdkL1 ASN 49 HD21 0.00 0.01 -0.08 -0.04 7.03 6.92 2wdkL1 ASN 49 HD22 -0.00 -0.05 -0.08 -0.04 7.74 7.57 2wdkL1 SER 50 H 0.01 0.17 0.08 -0.55 8.46 8.18 2wdkL1 SER 50 HA 0.01 0.15 0.75 -0.75 4.49 4.65 2wdkL1 SER 50 HB2 0.01 0.11 -0.21 -0.04 3.95 3.82 2wdkL1 SER 50 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 2wdkL1 ALA 51 H 0.02 0.33 0.20 -0.55 8.40 8.40 2wdkL1 ALA 51 HA 0.02 0.11 0.42 -0.75 4.34 4.14 2wdkL1 ALA 51 HB3 0.03 0.00 0.02 -0.04 1.41 1.42 2wdkL1 LEU 52 H 0.04 0.12 0.02 -0.55 8.37 8.01 2wdkL1 LEU 52 HA 0.04 0.44 0.79 -0.75 4.35 4.86 2wdkL1 LEU 52 HB2 0.03 -0.06 0.11 -0.04 1.64 1.67 2wdkL1 LEU 52 HB3 0.03 0.00 0.08 -0.04 1.64 1.71 2wdkL1 LEU 52 HG 0.02 -0.07 -0.40 -0.04 1.64 1.15 2wdkL1 LEU 52 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2wdkL1 LEU 52 HD23 0.02 0.07 -0.01 -0.04 0.89 0.93 2wdkL1 ARG 53 H 0.08 0.13 -0.00 -0.55 8.46 8.11 2wdkL1 ARG 53 HA 0.14 0.03 0.40 -0.75 4.34 4.15 2wdkL1 ARG 53 HB2 0.15 0.01 -0.02 -0.04 1.90 1.99 2wdkL1 ARG 53 HB3 0.53 0.05 -0.13 -0.04 1.80 2.21 2wdkL1 ARG 53 HG2 0.06 -0.02 -0.09 -0.04 1.67 1.58 2wdkL1 ARG 53 HG3 0.29 0.06 -0.03 -0.04 1.67 1.95 2wdkL1 ARG 53 HD2 0.09 -0.11 -0.09 -0.04 3.22 3.08 2wdkL1 ARG 53 HD3 0.06 0.02 -0.09 -0.04 3.22 3.18 2wdkL1 LYS 54 H -0.01 0.17 0.21 -0.55 8.42 8.24 2wdkL1 LYS 54 HA 0.02 0.09 0.72 -0.75 4.32 4.40 2wdkL1 LYS 54 HB2 -0.08 0.09 0.26 -0.04 1.87 2.10 2wdkL1 LYS 54 HB3 0.05 0.03 0.02 -0.04 1.79 1.84 2wdkL1 LYS 54 HG2 0.04 -0.05 0.02 -0.04 1.46 1.43 2wdkL1 LYS 54 HG3 0.11 0.01 -0.02 -0.04 1.46 1.52 2wdkL1 LYS 54 HD2 0.03 0.16 -0.06 -0.04 1.69 1.78 2wdkL1 LYS 54 HD3 0.00 -0.04 0.13 -0.04 1.68 1.72 2wdkL1 LYS 54 HE2 -0.05 -0.07 0.03 -0.04 2.99 2.85 2wdkL1 LYS 54 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2wdkL1 VAL 55 H 0.02 0.41 0.38 -0.55 8.24 8.50 2wdkL1 VAL 55 HA -0.00 0.14 0.89 -0.75 4.13 4.41 2wdkL1 VAL 55 HB 0.03 0.04 0.03 -0.04 2.12 2.18 2wdkL1 VAL 55 HG13 0.05 0.02 0.03 -0.04 0.97 1.03 2wdkL1 VAL 55 HG23 0.13 0.01 -0.16 -0.04 0.95 0.89 2wdkL1 ALA 56 H 0.01 0.30 0.16 -0.55 8.40 8.32 2wdkL1 ALA 56 HA -0.03 0.22 0.69 -0.75 4.34 4.46 2wdkL1 ALA 56 HB3 -0.07 0.03 -0.18 -0.04 1.41 1.15 2wdkL1 LYS 57 H -0.02 0.45 0.26 -0.55 8.42 8.56 2wdkL1 LYS 57 HA 0.01 0.10 0.36 -0.75 4.32 4.03 2wdkL1 LYS 57 HB2 -0.02 -0.15 0.14 -0.04 1.87 1.81 2wdkL1 LYS 57 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.71 2wdkL1 LYS 57 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 2wdkL1 LYS 57 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 2wdkL1 LYS 57 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 2wdkL1 LYS 57 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 2wdkL1 LYS 57 HE2 0.01 0.03 -0.05 -0.04 2.99 2.93 2wdkL1 LYS 57 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2wdkL1 VAL 58 H -0.01 0.47 0.26 -0.55 8.24 8.41 2wdkL1 VAL 58 HA -0.05 0.16 0.87 -0.75 4.13 4.37 2wdkL1 VAL 58 HB -0.04 0.02 -0.09 -0.04 2.12 1.97 2wdkL1 VAL 58 HG13 -0.05 -0.04 -0.70 -0.04 0.97 0.14 2wdkL1 VAL 58 HG23 -0.03 0.05 -0.49 -0.04 0.95 0.43 2wdkL1 ARG 59 H -0.05 0.89 0.20 -0.55 8.46 8.95 2wdkL1 ARG 59 HA 0.00 0.28 0.48 -0.75 4.34 4.35 2wdkL1 ARG 59 HB2 -0.05 -0.02 0.14 -0.04 1.90 1.94 2wdkL1 ARG 59 HB3 -0.05 -0.07 0.23 -0.04 1.80 1.87 2wdkL1 ARG 59 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.53 2wdkL1 ARG 59 HG3 0.00 0.08 -0.11 -0.04 1.67 1.60 2wdkL1 ARG 59 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 2wdkL1 ARG 59 HD3 -0.01 0.22 0.10 -0.04 3.22 3.49 2wdkL1 LEU 60 H 0.02 0.08 -0.24 -0.55 8.37 7.69 2wdkL1 LEU 60 HA -0.06 0.15 0.48 -0.75 4.35 4.17 2wdkL1 LEU 60 HB2 -0.08 -0.12 -0.04 -0.04 1.64 1.36 2wdkL1 LEU 60 HB3 -0.12 -0.03 0.05 -0.04 1.64 1.49 2wdkL1 LEU 60 HG -0.23 0.06 -0.13 -0.04 1.64 1.31 2wdkL1 LEU 60 HD13 -0.11 -0.00 -0.40 -0.04 0.93 0.38 2wdkL1 LEU 60 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 2wdkL1 THR 61 H -0.06 0.35 0.22 -0.55 8.28 8.24 2wdkL1 THR 61 HA -0.03 0.12 0.47 -0.75 4.39 4.19 2wdkL1 THR 61 HB -0.03 0.01 0.12 -0.04 4.32 4.38 2wdkL1 THR 61 HG23 -0.05 0.18 0.20 -0.04 1.22 1.51 2wdkL1 SER 62 H -0.07 -0.04 -0.41 -0.55 8.46 7.39 2wdkL1 SER 62 HA 0.02 0.19 0.44 -0.75 4.49 4.38 2wdkL1 SER 62 HB2 -0.43 -0.08 0.03 -0.04 3.95 3.42 2wdkL1 SER 62 HB3 -0.21 0.06 0.13 -0.04 3.93 3.87 2wdkL1 GLY 63 H 0.04 0.40 -0.79 -0.55 8.43 7.54 2wdkL1 GLY 63 HA2 0.04 0.06 0.30 -0.51 4.01 3.89 2wdkL1 GLY 63 HA3 0.07 0.04 0.38 -0.51 4.01 3.99 2wdkL1 TYR 64 H 0.34 -0.21 -1.20 -0.55 8.29 6.67 2wdkL1 TYR 64 HA -0.02 0.14 0.30 -0.75 4.56 4.23 2wdkL1 TYR 64 HB2 -0.05 -0.17 -0.02 -0.04 3.06 2.78 2wdkL1 TYR 64 HB3 -0.04 -0.26 0.14 -0.04 2.98 2.77 2wdkL1 TYR 64 HD2 -0.02 0.24 -0.02 -0.04 7.15 7.31 2wdkL1 TYR 64 HE2 0.01 0.02 0.05 -0.04 6.85 6.88 2wdkL1 GLU 65 H 0.17 0.13 0.00 -0.55 8.60 8.35 2wdkL1 GLU 65 HA 0.02 0.50 0.41 -0.75 4.29 4.47 2wdkL1 GLU 65 HB2 0.00 0.33 0.14 -0.04 2.09 2.53 2wdkL1 GLU 65 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 2wdkL1 GLU 65 HG2 0.00 -0.07 -0.24 -0.04 2.34 1.99 2wdkL1 GLU 65 HG3 -0.01 -0.09 -0.33 -0.04 2.34 1.87 2wdkL1 VAL 66 H 0.00 0.50 0.32 -0.55 8.24 8.51 2wdkL1 VAL 66 HA 0.06 0.20 0.81 -0.75 4.13 4.44 2wdkL1 VAL 66 HB 0.17 0.05 0.11 -0.04 2.12 2.41 2wdkL1 VAL 66 HG13 0.14 -0.02 -0.21 -0.04 0.97 0.84 2wdkL1 VAL 66 HG23 -0.20 0.00 -0.19 -0.04 0.95 0.53 2wdkL1 THR 67 H 0.09 0.20 0.15 -0.55 8.28 8.17 2wdkL1 THR 67 HA 0.04 0.09 0.52 -0.75 4.39 4.29 2wdkL1 THR 67 HB 0.06 0.06 -0.09 -0.04 4.32 4.31 2wdkL1 THR 67 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.16 2wdkL1 ALA 68 H 0.04 0.49 0.19 -0.55 8.40 8.57 2wdkL1 ALA 68 HA 0.15 0.18 0.71 -0.75 4.34 4.63 2wdkL1 ALA 68 HB3 0.06 -0.01 -0.21 -0.04 1.41 1.21 2wdkL1 TYR 69 H 0.04 0.12 0.22 -0.55 8.29 8.12 2wdkL1 TYR 69 HA -0.09 0.24 1.09 -0.75 4.56 5.05 2wdkL1 TYR 69 HB2 -0.30 0.02 -0.08 -0.04 3.06 2.65 2wdkL1 TYR 69 HB3 -0.80 -0.02 0.09 -0.04 2.98 2.21 2wdkL1 TYR 69 HD2 -0.17 -0.02 -0.19 -0.04 7.15 6.72 2wdkL1 TYR 69 HE2 0.01 -0.12 -0.14 -0.04 6.85 6.56 2wdkL1 ILE 70 H -0.87 0.59 0.21 -0.55 8.25 7.63 2wdkL1 ILE 70 HA -0.19 0.09 0.83 -0.75 4.18 4.16 2wdkL1 ILE 70 HB -0.23 0.03 0.21 -0.04 1.89 1.86 2wdkL1 ILE 70 HG12 -0.13 -0.05 -0.25 -0.04 1.49 1.02 2wdkL1 ILE 70 HG13 -0.18 -0.02 -0.29 -0.04 1.21 0.67 2wdkL1 ILE 70 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 2wdkL1 ILE 70 HD13 -0.18 -0.03 -0.21 -0.04 0.88 0.42 2wdkL1 PRO 71 HA 0.19 0.04 0.39 -0.51 4.44 4.54 2wdkL1 PRO 71 HB2 -0.24 -0.05 0.07 -0.04 2.28 2.02 2wdkL1 PRO 71 HB3 0.20 0.01 0.07 -0.04 2.02 2.25 2wdkL1 PRO 71 HG2 -0.12 0.02 -0.10 -0.04 2.03 1.79 2wdkL1 PRO 71 HG3 -0.06 0.05 0.02 -0.04 2.03 2.01 2wdkL1 PRO 71 HD2 -0.07 0.07 0.17 -0.04 3.68 3.81 2wdkL1 PRO 71 HD3 0.05 0.15 -0.02 -0.04 3.65 3.79 2wdkL1 GLY 72 H 0.29 0.00 0.11 -0.55 8.43 8.29 2wdkL1 GLY 72 HA2 0.38 -0.04 0.35 -0.51 4.01 4.20 2wdkL1 GLY 72 HA3 0.31 0.08 0.33 -0.51 4.01 4.23 2wdkL1 GLU 73 H 0.09 0.11 0.16 -0.55 8.60 8.42 2wdkL1 GLU 73 HA 0.02 0.13 0.95 -0.75 4.29 4.63 2wdkL1 GLU 73 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 2wdkL1 GLU 73 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2wdkL1 GLU 73 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 2wdkL1 GLU 73 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 2wdkL1 GLY 74 H -0.06 0.11 0.13 -0.55 8.43 8.06 2wdkL1 GLY 74 HA2 -0.24 -0.05 0.38 -0.51 4.01 3.59 2wdkL1 GLY 74 HA3 -0.09 0.12 0.58 -0.51 4.01 4.11 2wdkL1 HIS 75 H -0.31 0.12 0.12 -0.55 8.41 7.80 2wdkL1 HIS 75 HA -0.01 0.24 0.46 -0.75 4.63 4.57 2wdkL1 HIS 75 HB2 -0.03 -0.20 0.15 -0.04 3.26 3.14 2wdkL1 HIS 75 HB3 -0.05 0.24 -0.15 -0.04 3.20 3.21 2wdkL1 HIS 75 HD2 -0.07 0.09 -0.10 -0.04 6.97 6.84 2wdkL1 HIS 75 HE1 -0.01 0.06 -0.01 -0.04 7.75 7.74 2wdkL1 ASN 76 H 0.16 0.12 0.05 -0.55 8.53 8.31 2wdkL1 ASN 76 HA 0.16 0.06 0.41 -0.75 4.76 4.63 2wdkL1 ASN 76 HB2 0.05 -0.02 0.20 -0.04 2.88 3.07 2wdkL1 ASN 76 HB3 0.06 0.20 0.02 -0.04 2.79 3.03 2wdkL1 ASN 76 HD21 0.02 0.29 0.15 -0.04 7.03 7.45 2wdkL1 ASN 76 HD22 0.02 -0.07 0.15 -0.04 7.74 7.80 2wdkL1 LEU 77 H -0.23 0.16 0.13 -0.55 8.37 7.89 2wdkL1 LEU 77 HA -0.07 0.25 1.05 -0.75 4.35 4.82 2wdkL1 LEU 77 HB2 -0.44 0.01 0.02 -0.04 1.64 1.19 2wdkL1 LEU 77 HB3 -0.16 0.05 -0.05 -0.04 1.64 1.44 2wdkL1 LEU 77 HG -0.20 -0.24 -0.14 -0.04 1.64 1.02 2wdkL1 LEU 77 HD13 -0.15 0.02 -0.14 -0.04 0.93 0.61 2wdkL1 LEU 77 HD23 -0.05 0.09 -0.22 -0.04 0.89 0.67 2wdkL1 GLN 78 H -0.04 0.24 0.09 -0.55 8.47 8.21 2wdkL1 GLN 78 HA -0.03 0.19 0.78 -0.75 4.36 4.55 2wdkL1 GLN 78 HB2 0.02 0.02 -0.10 -0.04 2.15 2.05 2wdkL1 GLN 78 HB3 0.02 -0.08 0.10 -0.04 2.02 2.02 2wdkL1 GLN 78 HG2 0.01 0.09 -0.16 -0.04 2.40 2.30 2wdkL1 GLN 78 HG3 -0.00 -0.10 -0.77 -0.04 2.39 1.48 2wdkL1 GLN 78 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 2wdkL1 GLN 78 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 2wdkL1 GLU 79 H 0.02 0.13 0.11 -0.55 8.60 8.31 2wdkL1 GLU 79 HA -0.03 0.17 0.25 -0.75 4.29 3.93 2wdkL1 GLU 79 HB2 0.06 -0.05 0.18 -0.04 2.09 2.24 2wdkL1 GLU 79 HB3 0.19 -0.06 0.09 -0.04 1.99 2.17 2wdkL1 GLU 79 HG2 0.16 -0.00 -0.09 -0.04 2.34 2.37 2wdkL1 GLU 79 HG3 0.01 0.21 0.18 -0.04 2.34 2.70 2wdkL1 HIS 80 H 0.13 -0.03 -0.47 -0.55 8.41 7.50 2wdkL1 HIS 80 HA -0.02 0.29 1.02 -0.75 4.63 5.17 2wdkL1 HIS 80 HB2 -0.02 -0.06 0.11 -0.04 3.26 3.26 2wdkL1 HIS 80 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.18 2wdkL1 HIS 80 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 2wdkL1 HIS 80 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 2wdkL1 SER 81 H -0.05 0.41 0.04 -0.55 8.46 8.31 2wdkL1 SER 81 HA 0.01 0.11 0.91 -0.75 4.49 4.77 2wdkL1 SER 81 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 2wdkL1 SER 81 HB3 -0.01 0.11 0.07 -0.04 3.93 4.06 2wdkL1 VAL 82 H -0.01 0.11 0.18 -0.55 8.24 7.98 2wdkL1 VAL 82 HA -0.09 0.17 0.61 -0.75 4.13 4.07 2wdkL1 VAL 82 HB -0.08 -0.13 0.09 -0.04 2.12 1.95 2wdkL1 VAL 82 HG13 -0.36 0.02 0.02 -0.04 0.97 0.61 2wdkL1 VAL 82 HG23 -0.06 0.01 0.06 -0.04 0.95 0.92 2wdkL1 VAL 83 H -0.08 0.70 0.45 -0.55 8.24 8.77 2wdkL1 VAL 83 HA 0.14 0.16 0.76 -0.75 4.13 4.43 2wdkL1 VAL 83 HB -0.02 -0.03 -0.20 -0.04 2.12 1.84 2wdkL1 VAL 83 HG13 0.01 -0.04 -0.25 -0.04 0.97 0.65 2wdkL1 VAL 83 HG23 0.00 0.05 -0.10 -0.04 0.95 0.86 2wdkL1 LEU 84 H 0.09 0.26 0.22 -0.55 8.37 8.40 2wdkL1 LEU 84 HA 0.13 0.16 1.06 -0.75 4.35 4.94 2wdkL1 LEU 84 HB2 0.07 -0.02 -0.01 -0.04 1.64 1.64 2wdkL1 LEU 84 HB3 -0.07 0.03 0.03 -0.04 1.64 1.58 2wdkL1 LEU 84 HG 0.26 -0.06 -0.09 -0.04 1.64 1.71 2wdkL1 LEU 84 HD13 -0.38 0.01 -0.08 -0.04 0.93 0.43 2wdkL1 LEU 84 HD23 0.12 0.08 -0.14 -0.04 0.89 0.91 2wdkL1 ILE 85 H 0.08 0.99 0.43 -0.55 8.25 9.19 2wdkL1 ILE 85 HA 0.09 0.23 0.97 -0.75 4.18 4.72 2wdkL1 ILE 85 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 2wdkL1 ILE 85 HG12 -0.02 0.03 -0.17 -0.04 1.49 1.29 2wdkL1 ILE 85 HG13 -0.11 -0.06 -0.18 -0.04 1.21 0.83 2wdkL1 ILE 85 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 2wdkL1 ILE 85 HD13 0.02 0.01 -0.32 -0.04 0.88 0.55 2wdkL1 ARG 86 H 0.21 0.60 0.44 -0.55 8.46 9.16 2wdkL1 ARG 86 HA 0.48 0.25 1.04 -0.75 4.34 5.36 2wdkL1 ARG 86 HB2 0.17 0.03 -0.23 -0.04 1.90 1.83 2wdkL1 ARG 86 HB3 0.20 -0.05 -0.01 -0.04 1.80 1.90 2wdkL1 ARG 86 HG2 0.26 0.06 0.10 -0.04 1.67 2.06 2wdkL1 ARG 86 HG3 0.39 -0.03 0.00 -0.04 1.67 1.98 2wdkL1 ARG 86 HD2 0.08 -0.07 0.00 -0.04 3.22 3.20 2wdkL1 ARG 86 HD3 0.07 0.01 -0.02 -0.04 3.22 3.24 2wdkL1 GLY 87 H 0.29 -0.38 0.28 -0.55 8.43 8.07 2wdkL1 GLY 87 HA2 0.21 -0.05 0.54 -0.51 4.01 4.20 2wdkL1 GLY 87 HA3 0.13 0.21 0.55 -0.51 4.01 4.39 2wdkL1 GLY 88 H -0.04 0.41 0.11 -0.55 8.43 8.37 2wdkL1 GLY 88 HA2 -0.05 -0.08 0.37 -0.51 4.01 3.74 2wdkL1 GLY 88 HA3 -0.09 0.19 0.74 -0.51 4.01 4.34 2wdkL1 ARG 89 H -0.05 0.04 0.10 -0.55 8.46 8.01 2wdkL1 ARG 89 HA 0.00 0.14 0.29 -0.75 4.34 4.02 2wdkL1 ARG 89 HB2 -0.03 0.00 0.10 -0.04 1.90 1.93 2wdkL1 ARG 89 HB3 -0.06 0.04 0.17 -0.04 1.80 1.91 2wdkL1 ARG 89 HG2 -0.04 0.04 0.03 -0.04 1.67 1.65 2wdkL1 ARG 89 HG3 -0.04 -0.06 0.05 -0.04 1.67 1.58 2wdkL1 ARG 89 HD2 -0.03 0.00 -0.11 -0.04 3.22 3.05 2wdkL1 ARG 89 HD3 -0.02 -0.08 -0.36 -0.04 3.22 2.71 2wdkL1 VAL 90 H -0.02 0.34 0.09 -0.55 8.24 8.09 2wdkL1 VAL 90 HA -0.03 0.19 0.74 -0.75 4.13 4.28 2wdkL1 VAL 90 HB -0.10 0.09 0.26 -0.04 2.12 2.33 2wdkL1 VAL 90 HG13 -0.21 -0.06 -0.08 -0.04 0.97 0.58 2wdkL1 VAL 90 HG23 -0.28 0.04 -0.18 -0.04 0.95 0.48 2wdkL1 LYS 91 H -0.03 0.24 -0.07 -0.55 8.42 8.01 2wdkL1 LYS 91 HA -0.02 0.06 0.28 -0.75 4.32 3.88 2wdkL1 LYS 91 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 2wdkL1 LYS 91 HB3 -0.02 0.02 0.10 -0.04 1.79 1.84 2wdkL1 LYS 91 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 2wdkL1 LYS 91 HG3 -0.01 0.01 0.17 -0.04 1.46 1.58 2wdkL1 LYS 91 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2wdkL1 LYS 91 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2wdkL1 LYS 91 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2wdkL1 LYS 91 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2wdkL1 ASP 92 H -0.04 1.05 0.08 -0.55 8.40 8.94 2wdkL1 ASP 92 HA -0.02 0.07 0.64 -0.75 4.63 4.56 2wdkL1 ASP 92 HB2 -0.04 -0.01 -0.56 -0.04 2.71 2.06 2wdkL1 ASP 92 HB3 -0.05 0.02 -0.20 -0.04 2.70 2.42 2wdkL1 LEU 93 H -0.05 0.35 0.18 -0.55 8.37 8.30 2wdkL1 LEU 93 HA -0.01 0.27 0.93 -0.75 4.35 4.79 2wdkL1 LEU 93 HB2 -0.05 -0.03 0.20 -0.04 1.64 1.73 2wdkL1 LEU 93 HB3 0.00 0.06 0.00 -0.04 1.64 1.67 2wdkL1 LEU 93 HG -0.10 -0.08 -0.14 -0.04 1.64 1.27 2wdkL1 LEU 93 HD13 0.06 0.00 -0.14 -0.04 0.93 0.81 2wdkL1 LEU 93 HD23 0.01 0.03 -0.29 -0.04 0.89 0.61 2wdkL1 PRO 94 HA -0.01 0.00 0.43 -0.51 4.44 4.36 2wdkL1 PRO 94 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 2wdkL1 PRO 94 HB3 -0.00 0.02 0.06 -0.04 2.02 2.06 2wdkL1 PRO 94 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 2wdkL1 PRO 94 HG3 -0.01 0.00 -0.02 -0.04 2.03 1.97 2wdkL1 PRO 94 HD2 0.00 0.14 0.17 -0.04 3.68 3.95 2wdkL1 PRO 94 HD3 -0.01 0.30 -0.05 -0.04 3.65 3.85 2wdkL1 GLY 95 H -0.00 0.13 0.08 -0.55 8.43 8.09 2wdkL1 GLY 95 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 2wdkL1 GLY 95 HA3 0.02 0.20 0.77 -0.51 4.01 4.49 2wdkL1 VAL 96 H 0.01 0.40 -0.44 -0.55 8.24 7.67 2wdkL1 VAL 96 HA 0.07 0.14 0.51 -0.75 4.13 4.10 2wdkL1 VAL 96 HB -0.02 0.06 0.16 -0.04 2.12 2.29 2wdkL1 VAL 96 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 2wdkL1 VAL 96 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 2wdkL1 ARG 97 H 0.05 0.27 0.30 -0.55 8.46 8.52 2wdkL1 ARG 97 HA -0.11 0.08 0.86 -0.75 4.34 4.42 2wdkL1 ARG 97 HB2 -0.54 0.00 0.06 -0.04 1.90 1.38 2wdkL1 ARG 97 HB3 -0.37 0.03 0.17 -0.04 1.80 1.58 2wdkL1 ARG 97 HG2 -0.08 -0.06 -0.22 -0.04 1.67 1.27 2wdkL1 ARG 97 HG3 -0.04 0.25 -0.14 -0.04 1.67 1.70 2wdkL1 ARG 97 HD2 -0.10 0.09 0.06 -0.04 3.22 3.22 2wdkL1 ARG 97 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.09 2wdkL1 TYR 98 H 0.17 0.21 0.11 -0.55 8.29 8.24 2wdkL1 TYR 98 HA 0.12 0.04 0.92 -0.75 4.56 4.88 2wdkL1 TYR 98 HB2 0.06 0.05 -0.06 -0.04 3.06 3.07 2wdkL1 TYR 98 HB3 0.08 -0.12 0.13 -0.04 2.98 3.04 2wdkL1 TYR 98 HD2 0.04 0.07 -0.06 -0.04 7.15 7.17 2wdkL1 TYR 98 HE2 0.03 -0.02 -0.26 -0.04 6.85 6.55 2wdkL1 HIS 99 H 0.33 -0.25 0.27 -0.55 8.41 8.23 2wdkL1 HIS 99 HA 0.17 -0.01 1.05 -0.75 4.63 5.09 2wdkL1 HIS 99 HB2 0.10 -0.00 -0.03 -0.04 3.26 3.28 2wdkL1 HIS 99 HB3 0.08 0.27 0.03 -0.04 3.20 3.54 2wdkL1 HIS 99 HD2 0.12 -0.02 -0.01 -0.04 6.97 7.01 2wdkL1 HIS 99 HE1 -0.08 0.14 -0.21 -0.04 7.75 7.55 2wdkL1 ILE 100 H 0.07 0.71 0.38 -0.55 8.25 8.86 2wdkL1 ILE 100 HA 0.06 0.12 0.66 -0.75 4.18 4.26 2wdkL1 ILE 100 HB -0.02 0.20 0.15 -0.04 1.89 2.18 2wdkL1 ILE 100 HG12 0.00 -0.04 -0.15 -0.04 1.49 1.26 2wdkL1 ILE 100 HG13 0.00 -0.17 -0.22 -0.04 1.21 0.78 2wdkL1 ILE 100 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2wdkL1 ILE 100 HD13 -0.07 0.00 -0.31 -0.04 0.88 0.47 2wdkL1 VAL 101 H 0.00 0.30 0.27 -0.55 8.24 8.26 2wdkL1 VAL 101 HA -0.02 0.10 0.96 -0.75 4.13 4.41 2wdkL1 VAL 101 HB -0.11 -0.08 0.10 -0.04 2.12 1.99 2wdkL1 VAL 101 HG13 -0.20 0.07 -0.17 -0.04 0.97 0.63 2wdkL1 VAL 101 HG23 -0.11 -0.00 -0.32 -0.04 0.95 0.48 2wdkL1 ARG 102 H -0.06 0.04 0.01 -0.55 8.46 7.91 2wdkL1 ARG 102 HA -0.02 0.06 0.14 -0.75 4.34 3.77 2wdkL1 ARG 102 HB2 -0.03 -0.18 -0.10 -0.04 1.90 1.55 2wdkL1 ARG 102 HB3 0.01 0.15 -0.32 -0.04 1.80 1.60 2wdkL1 ARG 102 HG2 -0.04 -0.03 -0.11 -0.04 1.67 1.44 2wdkL1 ARG 102 HG3 0.04 0.00 -0.08 -0.04 1.67 1.59 2wdkL1 ARG 102 HD2 0.01 -0.05 -0.42 -0.04 3.22 2.73 2wdkL1 ARG 102 HD3 -0.00 -0.09 -0.21 -0.04 3.22 2.87 2wdkL1 GLY 103 H -0.01 0.06 -0.41 -0.55 8.43 7.53 2wdkL1 GLY 103 HA2 -0.03 -0.02 0.45 -0.51 4.01 3.91 2wdkL1 GLY 103 HA3 -0.04 0.00 0.36 -0.51 4.01 3.83 2wdkL1 VAL 104 H -0.06 0.28 -0.24 -0.55 8.24 7.67 2wdkL1 VAL 104 HA -0.25 0.07 0.79 -0.75 4.13 3.98 2wdkL1 VAL 104 HB -0.16 0.09 0.05 -0.04 2.12 2.06 2wdkL1 VAL 104 HG13 -0.69 -0.05 -0.15 -0.04 0.97 0.04 2wdkL1 VAL 104 HG23 -0.24 0.10 -0.20 -0.04 0.95 0.57 2wdkL1 TYR 105 H -0.25 0.14 0.05 -0.55 8.29 7.68 2wdkL1 TYR 105 HA -0.02 0.02 0.29 -0.75 4.56 4.10 2wdkL1 TYR 105 HB2 -0.03 0.24 -0.03 -0.04 3.06 3.20 2wdkL1 TYR 105 HB3 -0.02 -0.06 0.04 -0.04 2.98 2.90 2wdkL1 TYR 105 HD2 -0.03 -0.02 -0.26 -0.04 7.15 6.80 2wdkL1 TYR 105 HE2 -0.03 0.00 -0.09 -0.04 6.85 6.70 2wdkL1 ASP 106 H 0.15 0.36 0.20 -0.55 8.40 8.57 2wdkL1 ASP 106 HA 0.05 0.08 0.49 -0.75 4.63 4.50 2wdkL1 ASP 106 HB2 0.03 0.38 0.18 -0.04 2.71 3.25 2wdkL1 ASP 106 HB3 0.02 0.01 0.23 -0.04 2.70 2.91 2wdkL1 ALA 107 H 0.05 0.45 -0.51 -0.55 8.40 7.84 2wdkL1 ALA 107 HA 0.01 0.08 0.68 -0.75 4.34 4.36 2wdkL1 ALA 107 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 2wdkL1 ALA 108 H 0.02 0.20 0.07 -0.55 8.40 8.14 2wdkL1 ALA 108 HA 0.00 0.07 0.66 -0.75 4.34 4.33 2wdkL1 ALA 108 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 2wdkL1 GLY 109 H 0.01 0.10 0.20 -0.55 8.43 8.20 2wdkL1 GLY 109 HA2 0.03 -0.10 0.32 -0.51 4.01 3.76 2wdkL1 GLY 109 HA3 0.02 0.37 0.44 -0.51 4.01 4.33 2wdkL1 VAL 110 H 0.09 0.28 0.15 -0.55 8.24 8.21 2wdkL1 VAL 110 HA 0.05 0.11 0.41 -0.75 4.13 3.95 2wdkL1 VAL 110 HB 0.07 -0.02 0.06 -0.04 2.12 2.19 2wdkL1 VAL 110 HG13 0.05 0.07 0.08 -0.04 0.97 1.13 2wdkL1 VAL 110 HG23 0.27 0.02 0.07 -0.04 0.95 1.27 2wdkL1 LYS 111 H 0.02 0.16 0.20 -0.55 8.42 8.24 2wdkL1 LYS 111 HA 0.01 0.12 0.63 -0.75 4.32 4.32 2wdkL1 LYS 111 HB2 0.01 0.07 0.12 -0.04 1.87 2.02 2wdkL1 LYS 111 HB3 0.00 -0.01 0.05 -0.04 1.79 1.79 2wdkL1 LYS 111 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 2wdkL1 LYS 111 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 2wdkL1 LYS 111 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 2wdkL1 LYS 111 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2wdkL1 LYS 111 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2wdkL1 LYS 111 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 2wdkL1 ASP 112 H 0.00 0.14 0.14 -0.55 8.40 8.14 2wdkL1 ASP 112 HA -0.01 0.05 0.28 -0.75 4.63 4.20 2wdkL1 ASP 112 HB2 -0.01 0.06 -0.28 -0.04 2.71 2.45 2wdkL1 ASP 112 HB3 -0.01 -0.02 0.18 -0.04 2.70 2.81 2wdkL1 ARG 113 H -0.00 0.17 -0.65 -0.55 8.46 7.42 2wdkL1 ARG 113 HA -0.04 -0.00 0.56 -0.75 4.34 4.10 2wdkL1 ARG 113 HB2 -0.02 0.00 -0.12 -0.04 1.90 1.73 2wdkL1 ARG 113 HB3 -0.01 0.08 -0.07 -0.04 1.80 1.75 2wdkL1 ARG 113 HG2 -0.15 0.11 -0.08 -0.04 1.67 1.50 2wdkL1 ARG 113 HG3 -0.10 -0.03 -0.40 -0.04 1.67 1.10 2wdkL1 ARG 113 HD2 -0.09 -0.08 0.09 -0.04 3.22 3.09 2wdkL1 ARG 113 HD3 -0.12 0.00 0.01 -0.04 3.22 3.07 2wdkL1 LYS 114 H -0.04 -0.02 0.14 -0.55 8.42 7.94 2wdkL1 LYS 114 HA -0.02 0.30 0.95 -0.75 4.32 4.79 2wdkL1 LYS 114 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 2wdkL1 LYS 114 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 2wdkL1 LYS 114 HG2 -0.01 0.06 -0.18 -0.04 1.46 1.29 2wdkL1 LYS 114 HG3 -0.02 0.10 -0.38 -0.04 1.46 1.13 2wdkL1 LYS 114 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 2wdkL1 LYS 114 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 2wdkL1 LYS 114 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2wdkL1 LYS 114 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2wdkL1 LYS 115 H -0.06 -0.07 0.03 -0.55 8.42 7.77 2wdkL1 LYS 115 HA -0.03 0.14 0.46 -0.75 4.32 4.14 2wdkL1 LYS 115 HB2 -0.08 0.02 0.18 -0.04 1.87 1.95 2wdkL1 LYS 115 HB3 -0.06 -0.13 0.22 -0.04 1.79 1.78 2wdkL1 LYS 115 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.38 2wdkL1 LYS 115 HG3 -0.04 0.01 0.05 -0.04 1.46 1.44 2wdkL1 LYS 115 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2wdkL1 LYS 115 HD3 -0.02 0.06 -0.01 -0.04 1.68 1.67 2wdkL1 LYS 115 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2wdkL1 LYS 115 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2wdkL1 SER 116 H -0.08 0.06 0.09 -0.55 8.46 7.98 2wdkL1 SER 116 HA -0.01 -0.01 0.43 -0.75 4.49 4.15 2wdkL1 SER 116 HB2 -0.12 0.02 0.13 -0.04 3.95 3.93 2wdkL1 SER 116 HB3 0.03 -0.05 0.02 -0.04 3.93 3.90 2wdkL1 ARG 117 H 0.01 -0.04 0.24 -0.55 8.46 8.12 2wdkL1 ARG 117 HA 0.04 0.29 0.85 -0.75 4.34 4.77 2wdkL1 ARG 117 HB2 0.01 -0.08 0.01 -0.04 1.90 1.80 2wdkL1 ARG 117 HB3 0.02 0.01 -0.06 -0.04 1.80 1.74 2wdkL1 ARG 117 HG2 -0.01 -0.06 -0.54 -0.04 1.67 1.01 2wdkL1 ARG 117 HG3 -0.01 0.31 -0.34 -0.04 1.67 1.59 2wdkL1 ARG 117 HD2 0.00 -0.04 -0.27 -0.04 3.22 2.87 2wdkL1 ARG 117 HD3 -0.01 0.06 -0.11 -0.04 3.22 3.12 2wdkL1 SER 118 H 0.04 -0.01 0.12 -0.55 8.46 8.07 2wdkL1 SER 118 HA 0.03 0.06 0.33 -0.75 4.49 4.16 2wdkL1 SER 118 HB2 0.03 0.02 0.14 -0.04 3.95 4.09 2wdkL1 SER 118 HB3 0.05 -0.09 0.10 -0.04 3.93 3.94 2wdkL1 LYS 119 H 0.12 -0.02 -0.34 -0.55 8.42 7.62 2wdkL1 LYS 119 HA 0.07 0.07 0.50 -0.75 4.32 4.21 2wdkL1 LYS 119 HB2 0.42 0.01 -0.11 -0.04 1.87 2.15 2wdkL1 LYS 119 HB3 0.17 0.02 -0.02 -0.04 1.79 1.93 2wdkL1 LYS 119 HG2 0.08 0.06 -0.04 -0.04 1.46 1.52 2wdkL1 LYS 119 HG3 0.10 -0.10 -0.03 -0.04 1.46 1.39 2wdkL1 LYS 119 HD2 0.14 -0.03 -0.03 -0.04 1.69 1.73 2wdkL1 LYS 119 HD3 0.13 0.03 -0.02 -0.04 1.68 1.78 2wdkL1 LYS 119 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 2wdkL1 LYS 119 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 2wdkL1 TYR 120 H -0.04 0.08 0.10 -0.55 8.29 7.88 2wdkL1 TYR 120 HA 0.02 -0.06 0.25 -0.75 4.56 4.02 2wdkL1 TYR 120 HB2 0.01 0.41 0.34 -0.04 3.06 3.78 2wdkL1 TYR 120 HB3 0.02 -0.12 0.17 -0.04 2.98 3.01 2wdkL1 TYR 120 HD2 0.03 -0.03 -0.55 -0.04 7.15 6.56 2wdkL1 TYR 120 HE2 0.05 -0.10 -0.01 -0.04 6.85 6.75 2wdkL1 GLY 121 H 0.06 0.13 -0.26 -0.55 8.43 7.82 2wdkL1 GLY 121 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 2wdkL1 GLY 121 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 2wdkL1 THR 122 H 0.04 0.28 -0.15 -0.55 8.28 7.89 2wdkL1 THR 122 HA 0.02 0.11 0.98 -0.75 4.39 4.74 2wdkL1 THR 122 HB 0.02 -0.06 -0.07 -0.04 4.32 4.17 2wdkL1 THR 122 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 2wdkL1 LYS 123 H 0.01 0.11 0.09 -0.55 8.42 8.07 2wdkL1 LYS 123 HA 0.00 0.03 0.44 -0.75 4.32 4.04 2wdkL1 LYS 123 HB2 0.00 -0.00 0.02 -0.04 1.87 1.85 2wdkL1 LYS 123 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.78 2wdkL1 LYS 123 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 2wdkL1 LYS 123 HG3 -0.00 0.00 0.01 -0.04 1.46 1.42 2wdkL1 LYS 123 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2wdkL1 LYS 123 HD3 -0.00 0.01 -0.15 -0.04 1.68 1.49 2wdkL1 LYS 123 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.91 2wdkL1 LYS 123 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2wdkL1 LYS 124 H 0.00 0.04 0.13 -0.55 8.42 8.04 2wdkL1 LYS 124 HA -0.00 0.15 0.42 -0.75 4.32 4.14 2wdkL1 LYS 124 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 2wdkL1 LYS 124 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.82 2wdkL1 LYS 124 HG2 -0.00 -0.07 -0.05 -0.04 1.46 1.29 2wdkL1 LYS 124 HG3 -0.00 0.12 -0.34 -0.04 1.46 1.20 2wdkL1 LYS 124 HD2 -0.00 0.10 0.04 -0.04 1.69 1.79 2wdkL1 LYS 124 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.59 2wdkL1 LYS 124 HE2 -0.00 -0.07 -0.02 -0.04 2.99 2.86 2wdkL1 LYS 124 HE3 -0.00 0.09 -0.03 -0.04 2.99 3.01 2wdkL1 PRO 125 HA -0.00 -0.01 0.57 -0.51 4.44 4.49 2wdkL1 PRO 125 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.27 2wdkL1 PRO 125 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2wdkL1 PRO 125 HG2 -0.00 -0.03 0.11 -0.04 2.03 2.07 2wdkL1 PRO 125 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 2wdkL1 PRO 125 HD2 -0.00 0.01 0.24 -0.04 3.68 3.89 2wdkL1 PRO 125 HD3 -0.00 0.39 0.26 -0.04 3.65 4.25 2wdkL1 LYS 126 H -0.00 0.08 0.17 -0.55 8.42 8.12 2wdkL1 LYS 126 HA -0.00 0.13 0.56 -0.75 4.32 4.25 2wdkL1 LYS 126 HB2 -0.00 0.05 0.10 -0.04 1.87 1.97 2wdkL1 LYS 126 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 2wdkL1 LYS 126 HG2 -0.00 0.05 -0.01 -0.04 1.46 1.46 2wdkL1 LYS 126 HG3 -0.00 -0.15 -0.16 -0.04 1.46 1.11 2wdkL1 LYS 126 HD2 -0.00 -0.05 0.17 -0.04 1.69 1.77 2wdkL1 LYS 126 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2wdkL1 LYS 126 HE2 -0.00 -0.01 -0.12 -0.04 2.99 2.82 2wdkL1 LYS 126 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2wdkL1 GLU 127 H -0.00 0.14 0.11 -0.55 8.60 8.30 2wdkL1 GLU 127 HA -0.00 0.13 0.54 -0.75 4.29 4.20 2wdkL1 GLU 127 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.16 2wdkL1 GLU 127 HB3 -0.00 0.01 0.20 -0.04 1.99 2.17 2wdkL1 GLU 127 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.34 2wdkL1 GLU 127 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 2wdkL1 ALA 128 H -0.00 -0.00 -0.83 -0.55 8.40 7.01 2wdkL1 ALA 128 HA -0.00 -0.09 0.10 -0.75 4.34 3.59 2wdkL1 ALA 128 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34