============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 20 1.000 -8.768 -1.854 4.616 -99.200 -91.000 TRP 32 1.040 -12.731 7.062 3.730 -99.200 -91.000 TRP6 32 1.020 -14.587 5.544 3.756 -99.200 -91.000 HIS 43 0.900 5.416 9.666 -5.018 -99.200 -91.000 PHE 45 1.000 -1.881 3.497 -0.668 -99.200 -91.000 HIS 46 0.900 3.967 -1.248 -3.743 -99.200 -91.000 HIS 48 0.900 6.158 -3.576 1.925 -99.200 -91.000 HIS 63 0.900 4.746 -5.029 -3.136 -99.200 -91.000 PHE 64 1.000 0.133 -12.630 3.226 -99.200 -91.000 HIS 71 0.900 3.128 -4.584 -8.472 -99.200 -91.000 HIS 80 0.900 3.518 -9.188 -5.441 -99.200 -91.000 HIS 110 0.900 -6.600 -13.981 -0.185 -99.200 -91.000 HIS 120 0.900 6.779 1.136 -1.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kmgA2 ALA 1 HA 0.04 -0.10 0.15 -0.75 4.34 3.67 1kmgA2 ALA 1 HB3 0.01 0.01 0.21 -0.04 1.41 1.60 1kmgA2 THR 2 H 0.01 0.11 0.14 -0.55 8.28 7.99 1kmgA2 THR 2 HA 0.01 -0.09 0.56 -0.75 4.39 4.12 1kmgA2 THR 2 HB 0.00 0.04 0.07 -0.04 4.32 4.39 1kmgA2 THR 2 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 1kmgA2 LYS 3 H 0.01 -0.12 0.16 -0.55 8.42 7.91 1kmgA2 LYS 3 HA -0.05 0.20 0.89 -0.75 4.32 4.60 1kmgA2 LYS 3 HB2 -0.04 0.03 -0.16 -0.04 1.87 1.66 1kmgA2 LYS 3 HB3 -0.01 0.12 -0.17 -0.04 1.79 1.69 1kmgA2 LYS 3 HG2 0.04 0.05 0.07 -0.04 1.46 1.58 1kmgA2 LYS 3 HG3 0.03 -0.10 -0.02 -0.04 1.46 1.33 1kmgA2 LYS 3 HD2 0.07 -0.04 -0.11 -0.04 1.69 1.57 1kmgA2 LYS 3 HD3 0.12 0.03 -0.07 -0.04 1.68 1.71 1kmgA2 LYS 3 HE2 0.09 -0.05 -0.03 -0.04 2.99 2.96 1kmgA2 LYS 3 HE3 0.07 0.02 -0.01 -0.04 2.99 3.04 1kmgA2 ALA 4 H 0.03 0.78 0.32 -0.55 8.40 8.99 1kmgA2 ALA 4 HA 0.03 0.08 0.63 -0.75 4.34 4.33 1kmgA2 ALA 4 HB3 0.14 -0.01 0.01 -0.04 1.41 1.50 1kmgA2 VAL 5 H 0.00 0.04 -0.02 -0.55 8.24 7.71 1kmgA2 VAL 5 HA -0.00 0.35 0.83 -0.75 4.13 4.55 1kmgA2 VAL 5 HB 0.00 0.06 -0.03 -0.04 2.12 2.12 1kmgA2 VAL 5 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 1kmgA2 VAL 5 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1kmgA2 ALA 6 H -0.01 0.69 0.09 -0.55 8.40 8.62 1kmgA2 ALA 6 HA -0.04 0.25 0.40 -0.75 4.34 4.19 1kmgA2 ALA 6 HB3 -0.07 0.00 -0.11 -0.04 1.41 1.19 1kmgA2 VAL 7 H -0.01 0.18 0.04 -0.55 8.24 7.90 1kmgA2 VAL 7 HA 0.00 0.18 0.91 -0.75 4.13 4.47 1kmgA2 VAL 7 HB -0.01 -0.04 0.20 -0.04 2.12 2.23 1kmgA2 VAL 7 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 1kmgA2 VAL 7 HG23 0.01 -0.00 0.07 -0.04 0.95 0.98 1kmgA2 LEU 8 H -0.00 0.65 0.18 -0.55 8.37 8.64 1kmgA2 LEU 8 HA -0.05 0.10 0.34 -0.75 4.35 3.99 1kmgA2 LEU 8 HB2 -0.01 -0.08 -0.10 -0.04 1.64 1.41 1kmgA2 LEU 8 HB3 -0.06 -0.06 -0.39 -0.04 1.64 1.08 1kmgA2 LEU 8 HG 0.00 0.10 -0.26 -0.04 1.64 1.45 1kmgA2 LEU 8 HD13 -0.04 -0.02 -0.32 -0.04 0.93 0.52 1kmgA2 LEU 8 HD23 -0.07 -0.03 -0.49 -0.04 0.89 0.26 1kmgA2 LYS 9 H -0.05 0.52 0.31 -0.55 8.42 8.65 1kmgA2 LYS 9 HA -0.03 0.39 0.74 -0.75 4.32 4.67 1kmgA2 LYS 9 HB2 -0.02 -0.09 -0.13 -0.04 1.87 1.59 1kmgA2 LYS 9 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 1kmgA2 LYS 9 HG2 -0.02 -0.03 0.11 -0.04 1.46 1.48 1kmgA2 LYS 9 HG3 -0.02 -0.09 0.00 -0.04 1.46 1.31 1kmgA2 LYS 9 HD2 -0.03 0.34 0.09 -0.04 1.69 2.06 1kmgA2 LYS 9 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.54 1kmgA2 LYS 9 HE2 -0.02 -0.14 -0.04 -0.04 2.99 2.75 1kmgA2 LYS 9 HE3 -0.02 -0.06 -0.16 -0.04 2.99 2.70 1kmgA2 GLY 10 H -0.05 0.23 0.33 -0.55 8.43 8.40 1kmgA2 GLY 10 HA2 -0.05 -0.04 0.38 -0.51 4.01 3.79 1kmgA2 GLY 10 HA3 -0.07 -0.13 0.47 -0.51 4.01 3.77 1kmgA2 ASP 11 H -0.06 0.24 0.33 -0.55 8.40 8.36 1kmgA2 ASP 11 HA -0.03 0.07 0.56 -0.75 4.63 4.47 1kmgA2 ASP 11 HB2 -0.04 -0.14 0.04 -0.04 2.71 2.52 1kmgA2 ASP 11 HB3 -0.05 0.06 0.21 -0.04 2.70 2.88 1kmgA2 GLY 12 H -0.05 0.37 0.24 -0.55 8.43 8.44 1kmgA2 GLY 12 HA2 -0.03 -0.01 0.19 -0.51 4.01 3.65 1kmgA2 GLY 12 HA3 -0.05 -0.13 0.23 -0.51 4.01 3.55 1kmgA2 PRO 13 HA -0.02 0.09 0.42 -0.51 4.44 4.42 1kmgA2 PRO 13 HB2 -0.02 0.04 0.05 -0.04 2.28 2.31 1kmgA2 PRO 13 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.05 1kmgA2 PRO 13 HG2 -0.04 0.18 0.09 -0.04 2.03 2.23 1kmgA2 PRO 13 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.02 1kmgA2 PRO 13 HD2 -0.04 0.01 0.19 -0.04 3.68 3.81 1kmgA2 PRO 13 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 1kmgA2 VAL 14 H -0.04 -0.09 -0.32 -0.55 8.24 7.24 1kmgA2 VAL 14 HA -0.03 0.08 0.35 -0.75 4.13 3.78 1kmgA2 VAL 14 HB -0.06 -0.09 -0.15 -0.04 2.12 1.78 1kmgA2 VAL 14 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 1kmgA2 VAL 14 HG23 -0.08 -0.00 -0.22 -0.04 0.95 0.61 1kmgA2 GLN 15 H -0.01 0.66 0.24 -0.55 8.47 8.81 1kmgA2 GLN 15 HA -0.01 0.24 0.89 -0.75 4.36 4.73 1kmgA2 GLN 15 HB2 -0.00 -0.09 0.11 -0.04 2.15 2.12 1kmgA2 GLN 15 HB3 -0.01 0.18 -0.07 -0.04 2.02 2.07 1kmgA2 GLN 15 HG2 -0.01 0.08 0.07 -0.04 2.40 2.49 1kmgA2 GLN 15 HG3 -0.00 -0.12 0.11 -0.04 2.39 2.34 1kmgA2 GLN 15 HE21 -0.01 0.69 0.11 -0.04 6.97 7.72 1kmgA2 GLN 15 HE22 -0.01 -0.14 0.03 -0.04 7.69 7.54 1kmgA2 GLY 16 H -0.00 0.74 0.32 -0.55 8.43 8.95 1kmgA2 GLY 16 HA2 0.03 0.25 1.04 -0.51 4.01 4.82 1kmgA2 GLY 16 HA3 0.03 -0.12 0.36 -0.51 4.01 3.77 1kmgA2 ILE 17 H 0.06 0.60 0.30 -0.55 8.25 8.66 1kmgA2 ILE 17 HA 0.03 0.15 0.93 -0.75 4.18 4.54 1kmgA2 ILE 17 HB 0.06 -0.00 0.14 -0.04 1.89 2.04 1kmgA2 ILE 17 HG12 0.03 -0.00 -0.03 -0.04 1.49 1.45 1kmgA2 ILE 17 HG13 0.02 0.09 -0.06 -0.04 1.21 1.22 1kmgA2 ILE 17 HG23 0.06 -0.02 -0.18 -0.04 0.93 0.75 1kmgA2 ILE 17 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 1kmgA2 ILE 18 H 0.03 0.61 0.21 -0.55 8.25 8.56 1kmgA2 ILE 18 HA 0.08 0.17 0.86 -0.75 4.18 4.53 1kmgA2 ILE 18 HB 0.01 -0.10 -0.00 -0.04 1.89 1.76 1kmgA2 ILE 18 HG12 0.07 0.05 -0.16 -0.04 1.49 1.42 1kmgA2 ILE 18 HG13 0.10 -0.01 -0.16 -0.04 1.21 1.10 1kmgA2 ILE 18 HG23 0.07 0.01 -0.29 -0.04 0.93 0.68 1kmgA2 ILE 18 HD13 0.29 0.00 -0.26 -0.04 0.88 0.88 1kmgA2 ASN 19 H -0.11 0.90 0.30 -0.55 8.53 9.08 1kmgA2 ASN 19 HA -0.11 0.22 0.68 -0.75 4.76 4.80 1kmgA2 ASN 19 HB2 -0.08 -0.01 0.09 -0.04 2.88 2.84 1kmgA2 ASN 19 HB3 -0.38 0.02 0.00 -0.04 2.79 2.39 1kmgA2 ASN 19 HD21 0.03 0.25 -0.21 -0.04 7.03 7.06 1kmgA2 ASN 19 HD22 0.07 -0.04 -0.05 -0.04 7.74 7.69 1kmgA2 PHE 20 H -0.08 0.66 0.13 -0.55 8.34 8.50 1kmgA2 PHE 20 HA -0.43 0.27 1.01 -0.75 4.62 4.71 1kmgA2 PHE 20 HB2 -0.13 -0.04 -0.20 -0.04 3.15 2.74 1kmgA2 PHE 20 HB3 -0.13 -0.07 -0.06 -0.04 3.06 2.76 1kmgA2 PHE 20 HD2 -0.05 -0.06 -0.14 -0.04 7.28 6.98 1kmgA2 PHE 20 HE2 -0.01 0.00 -0.17 -0.04 7.38 7.16 1kmgA2 PHE 20 HZ 0.00 0.07 -0.22 -0.04 7.32 7.12 1kmgA2 GLU 21 H -0.65 0.78 0.36 -0.55 8.60 8.54 1kmgA2 GLU 21 HA -0.29 0.12 0.76 -0.75 4.29 4.12 1kmgA2 GLU 21 HB2 -0.12 0.31 -0.03 -0.04 2.09 2.21 1kmgA2 GLU 21 HB3 -0.27 -0.14 -0.36 -0.04 1.99 1.18 1kmgA2 GLU 21 HG2 -0.21 -0.07 -0.17 -0.04 2.34 1.86 1kmgA2 GLU 21 HG3 -0.40 -0.06 -0.11 -0.04 2.34 1.73 1kmgA2 GLN 22 H -0.12 0.58 0.21 -0.55 8.47 8.58 1kmgA2 GLN 22 HA -0.06 0.08 0.37 -0.75 4.36 4.00 1kmgA2 GLN 22 HB2 -0.20 -0.04 -0.22 -0.04 2.15 1.66 1kmgA2 GLN 22 HB3 -0.10 0.19 -0.09 -0.04 2.02 1.98 1kmgA2 GLN 22 HG2 -0.04 0.00 0.12 -0.04 2.40 2.44 1kmgA2 GLN 22 HG3 -0.08 0.24 -0.34 -0.04 2.39 2.17 1kmgA2 GLN 22 HE21 -0.05 0.33 -0.17 -0.04 6.97 7.04 1kmgA2 GLN 22 HE22 -0.02 -0.16 -0.25 -0.04 7.69 7.22 1kmgA2 LYS 23 H -0.02 0.05 0.12 -0.55 8.42 8.01 1kmgA2 LYS 23 HA 0.00 0.19 0.77 -0.75 4.32 4.53 1kmgA2 LYS 23 HB2 0.01 0.04 0.11 -0.04 1.87 1.99 1kmgA2 LYS 23 HB3 -0.00 -0.09 0.17 -0.04 1.79 1.82 1kmgA2 LYS 23 HG2 0.00 -0.02 -0.22 -0.04 1.46 1.18 1kmgA2 LYS 23 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1kmgA2 LYS 23 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1kmgA2 LYS 23 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1kmgA2 LYS 23 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1kmgA2 LYS 23 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1kmgA2 GLU 24 H -0.02 0.03 0.05 -0.55 8.60 8.12 1kmgA2 GLU 24 HA -0.00 0.16 0.53 -0.75 4.29 4.22 1kmgA2 GLU 24 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 1kmgA2 GLU 24 HB3 -0.01 -0.10 -0.11 -0.04 1.99 1.74 1kmgA2 GLU 24 HG2 -0.00 0.06 0.00 -0.04 2.34 2.35 1kmgA2 GLU 24 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1kmgA2 SER 25 H 0.00 0.17 0.09 -0.55 8.46 8.17 1kmgA2 SER 25 HA 0.00 0.15 0.31 -0.75 4.49 4.20 1kmgA2 SER 25 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 1kmgA2 SER 25 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 1kmgA2 ASN 26 H -0.00 0.05 -0.58 -0.55 8.53 7.44 1kmgA2 ASN 26 HA 0.01 0.05 0.71 -0.75 4.76 4.78 1kmgA2 ASN 26 HB2 0.02 0.11 -0.27 -0.04 2.88 2.70 1kmgA2 ASN 26 HB3 0.00 -0.06 0.01 -0.04 2.79 2.71 1kmgA2 ASN 26 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.92 1kmgA2 ASN 26 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 1kmgA2 GLY 27 H -0.02 0.40 0.12 -0.55 8.43 8.39 1kmgA2 GLY 27 HA2 -0.01 0.12 0.27 -0.51 4.01 3.87 1kmgA2 GLY 27 HA3 -0.02 -0.00 0.38 -0.51 4.01 3.86 1kmgA2 PRO 28 HA -0.01 0.19 0.30 -0.51 4.44 4.41 1kmgA2 PRO 28 HB2 -0.00 0.03 -0.11 -0.04 2.28 2.16 1kmgA2 PRO 28 HB3 0.00 -0.04 -0.14 -0.04 2.02 1.80 1kmgA2 PRO 28 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1kmgA2 PRO 28 HG3 -0.00 0.03 0.05 -0.04 2.03 2.06 1kmgA2 PRO 28 HD2 -0.01 0.05 0.18 -0.04 3.68 3.86 1kmgA2 PRO 28 HD3 -0.01 0.15 0.19 -0.04 3.65 3.94 1kmgA2 VAL 29 H -0.04 0.21 0.19 -0.55 8.24 8.05 1kmgA2 VAL 29 HA -0.20 0.12 0.42 -0.75 4.13 3.71 1kmgA2 VAL 29 HB -0.27 -0.09 -0.11 -0.04 2.12 1.61 1kmgA2 VAL 29 HG13 -1.31 0.02 -0.33 -0.04 0.97 -0.70 1kmgA2 VAL 29 HG23 -0.14 0.03 -0.23 -0.04 0.95 0.57 1kmgA2 LYS 30 H -0.24 0.72 0.39 -0.55 8.42 8.74 1kmgA2 LYS 30 HA 0.02 0.18 0.98 -0.75 4.32 4.76 1kmgA2 LYS 30 HB2 0.11 0.07 0.20 -0.04 1.87 2.22 1kmgA2 LYS 30 HB3 0.41 -0.03 0.03 -0.04 1.79 2.16 1kmgA2 LYS 30 HG2 0.11 0.02 -0.01 -0.04 1.46 1.53 1kmgA2 LYS 30 HG3 0.05 0.04 -0.06 -0.04 1.46 1.44 1kmgA2 LYS 30 HD2 0.13 -0.02 -0.01 -0.04 1.69 1.75 1kmgA2 LYS 30 HD3 0.27 -0.02 -0.02 -0.04 1.68 1.87 1kmgA2 LYS 30 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.94 1kmgA2 LYS 30 HE3 0.09 0.00 -0.05 -0.04 2.99 2.99 1kmgA2 VAL 31 H 0.06 0.81 0.30 -0.55 8.24 8.86 1kmgA2 VAL 31 HA -0.12 0.15 0.89 -0.75 4.13 4.29 1kmgA2 VAL 31 HB 0.10 -0.09 0.15 -0.04 2.12 2.24 1kmgA2 VAL 31 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.98 1kmgA2 VAL 31 HG23 0.13 0.05 -0.31 -0.04 0.95 0.78 1kmgA2 TRP 32 H -0.41 0.70 0.34 -0.55 7.97 8.05 1kmgA2 TRP 32 HA 0.02 0.27 0.95 -0.75 4.62 5.11 1kmgA2 TRP 32 HB2 0.01 0.01 0.16 -0.04 3.23 3.38 1kmgA2 TRP 32 HB3 0.01 -0.03 0.02 -0.04 3.23 3.19 1kmgA2 TRP 32 HD1 0.03 -0.03 -0.18 -0.04 7.22 7.00 1kmgA2 TRP 32 HE1 0.02 -0.03 -0.05 -0.04 10.20 10.11 1kmgA2 TRP 32 HE3 -0.00 -0.06 -0.18 -0.04 7.59 7.31 1kmgA2 TRP 32 HZ2 0.01 -0.00 -0.09 -0.04 7.44 7.32 1kmgA2 TRP 32 HZ3 -0.02 -0.01 -0.06 -0.04 7.13 6.99 1kmgA2 TRP 32 HH2 -0.01 0.03 -0.09 -0.04 7.19 7.07 1kmgA2 GLY 33 H 0.21 0.71 0.46 -0.55 8.43 9.26 1kmgA2 GLY 33 HA2 0.19 0.12 0.64 -0.51 4.01 4.45 1kmgA2 GLY 33 HA3 0.13 -0.03 0.41 -0.51 4.01 4.01 1kmgA2 SER 34 H 0.10 0.71 0.29 -0.55 8.46 9.02 1kmgA2 SER 34 HA 0.06 0.13 1.05 -0.75 4.49 4.98 1kmgA2 SER 34 HB2 0.05 0.04 0.13 -0.04 3.95 4.12 1kmgA2 SER 34 HB3 0.07 0.00 0.03 -0.04 3.93 3.98 1kmgA2 ILE 35 H 0.05 0.69 0.29 -0.55 8.25 8.72 1kmgA2 ILE 35 HA 0.04 0.06 0.83 -0.75 4.18 4.36 1kmgA2 ILE 35 HB 0.07 -0.01 -0.21 -0.04 1.89 1.69 1kmgA2 ILE 35 HG12 0.20 0.02 -0.28 -0.04 1.49 1.39 1kmgA2 ILE 35 HG13 0.09 0.02 -0.18 -0.04 1.21 1.09 1kmgA2 ILE 35 HG23 0.04 -0.00 -0.27 -0.04 0.93 0.66 1kmgA2 ILE 35 HD13 0.11 -0.01 -0.50 -0.04 0.88 0.44 1kmgA2 LYS 36 H 0.01 0.30 0.05 -0.55 8.42 8.23 1kmgA2 LYS 36 HA 0.00 0.14 0.74 -0.75 4.32 4.45 1kmgA2 LYS 36 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1kmgA2 LYS 36 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1kmgA2 LYS 36 HG2 0.01 0.27 0.10 -0.04 1.46 1.80 1kmgA2 LYS 36 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 1kmgA2 LYS 36 HD2 0.02 -0.03 -0.43 -0.04 1.69 1.21 1kmgA2 LYS 36 HD3 0.03 -0.10 -0.18 -0.04 1.68 1.38 1kmgA2 LYS 36 HE2 0.02 0.09 0.03 -0.04 2.99 3.09 1kmgA2 LYS 36 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.88 1kmgA2 GLY 37 H -0.01 0.42 0.23 -0.55 8.43 8.53 1kmgA2 GLY 37 HA2 -0.02 0.04 0.33 -0.51 4.01 3.86 1kmgA2 GLY 37 HA3 -0.02 0.15 0.58 -0.51 4.01 4.21 1kmgA2 LEU 38 H -0.04 0.47 -0.00 -0.55 8.37 8.26 1kmgA2 LEU 38 HA -0.16 0.10 0.53 -0.75 4.35 4.06 1kmgA2 LEU 38 HB2 -0.06 -0.11 -0.29 -0.04 1.64 1.13 1kmgA2 LEU 38 HB3 -0.33 0.13 0.03 -0.04 1.64 1.43 1kmgA2 LEU 38 HG -0.03 -0.04 -0.43 -0.04 1.64 1.09 1kmgA2 LEU 38 HD13 -0.11 0.01 -0.24 -0.04 0.93 0.55 1kmgA2 LEU 38 HD23 -0.09 -0.01 -0.31 -0.04 0.89 0.44 1kmgA2 THR 39 H -0.18 0.48 0.17 -0.55 8.28 8.20 1kmgA2 THR 39 HA 0.01 0.05 0.26 -0.75 4.39 3.96 1kmgA2 THR 39 HB 0.02 0.04 0.03 -0.04 4.32 4.37 1kmgA2 THR 39 HG23 0.04 0.01 0.05 -0.04 1.22 1.27 1kmgA2 GLU 40 H 0.06 0.09 0.07 -0.55 8.60 8.28 1kmgA2 GLU 40 HA 0.09 0.03 0.06 -0.75 4.29 3.72 1kmgA2 GLU 40 HB2 0.05 0.00 0.04 -0.04 2.09 2.15 1kmgA2 GLU 40 HB3 0.04 -0.01 0.14 -0.04 1.99 2.12 1kmgA2 GLU 40 HG2 0.04 0.03 0.09 -0.04 2.34 2.46 1kmgA2 GLU 40 HG3 0.04 -0.02 0.13 -0.04 2.34 2.44 1kmgA2 GLY 41 H 0.05 0.13 0.15 -0.55 8.43 8.22 1kmgA2 GLY 41 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 1kmgA2 GLY 41 HA3 -0.04 0.09 0.44 -0.51 4.01 4.00 1kmgA2 LEU 42 H -0.13 0.04 0.22 -0.55 8.37 7.95 1kmgA2 LEU 42 HA -0.09 0.14 0.77 -0.75 4.35 4.42 1kmgA2 LEU 42 HB2 -0.09 -0.05 0.19 -0.04 1.64 1.65 1kmgA2 LEU 42 HB3 -0.07 -0.05 0.06 -0.04 1.64 1.53 1kmgA2 LEU 42 HG -0.01 0.10 0.01 -0.04 1.64 1.70 1kmgA2 LEU 42 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1kmgA2 LEU 42 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1kmgA2 HIS 43 H -0.03 0.66 0.23 -0.55 8.41 8.72 1kmgA2 HIS 43 HA 0.05 0.33 0.39 -0.75 4.63 4.65 1kmgA2 HIS 43 HB2 0.07 -0.20 -0.08 -0.04 3.26 3.00 1kmgA2 HIS 43 HB3 0.07 0.07 -0.04 -0.04 3.20 3.24 1kmgA2 HIS 43 HD2 0.03 -0.24 -0.26 -0.04 6.97 6.46 1kmgA2 HIS 43 HE1 0.02 -0.11 0.06 -0.04 7.75 7.68 1kmgA2 GLY 44 H 0.07 0.81 0.14 -0.55 8.43 8.90 1kmgA2 GLY 44 HA2 -0.01 0.04 0.67 -0.51 4.01 4.20 1kmgA2 GLY 44 HA3 -0.22 -0.02 0.33 -0.51 4.01 3.58 1kmgA2 PHE 45 H -0.12 0.71 0.19 -0.55 8.34 8.57 1kmgA2 PHE 45 HA 0.01 0.29 0.91 -0.75 4.62 5.07 1kmgA2 PHE 45 HB2 0.03 0.06 -0.26 -0.04 3.15 2.94 1kmgA2 PHE 45 HB3 0.05 -0.13 -0.15 -0.04 3.06 2.79 1kmgA2 PHE 45 HD2 0.05 -0.05 -0.15 -0.04 7.28 7.08 1kmgA2 PHE 45 HE2 0.03 -0.02 -0.21 -0.04 7.38 7.15 1kmgA2 PHE 45 HZ 0.02 -0.01 -0.21 -0.04 7.32 7.08 1kmgA2 HIS 46 H -0.07 0.71 0.29 -0.55 8.41 8.79 1kmgA2 HIS 46 HA -0.08 0.00 0.88 -0.75 4.63 4.68 1kmgA2 HIS 46 HB2 0.50 0.01 -0.06 -0.04 3.26 3.67 1kmgA2 HIS 46 HB3 -0.44 0.11 0.08 -0.04 3.20 2.90 1kmgA2 HIS 46 HD2 -0.00 0.06 -0.12 -0.04 6.97 6.86 1kmgA2 HIS 46 HE1 -0.17 -0.18 -0.06 -0.04 7.75 7.30 1kmgA2 VAL 47 H -0.01 0.74 0.08 -0.55 8.24 8.50 1kmgA2 VAL 47 HA 0.06 0.20 0.94 -0.75 4.13 4.58 1kmgA2 VAL 47 HB -0.07 0.03 -0.20 -0.04 2.12 1.84 1kmgA2 VAL 47 HG13 -0.08 -0.01 -0.41 -0.04 0.97 0.43 1kmgA2 VAL 47 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.70 1kmgA2 HIS 48 H 0.19 0.74 0.25 -0.55 8.41 9.05 1kmgA2 HIS 48 HA 0.07 0.12 0.55 -0.75 4.63 4.62 1kmgA2 HIS 48 HB2 0.00 0.05 0.06 -0.04 3.26 3.33 1kmgA2 HIS 48 HB3 0.03 -0.01 -0.02 -0.04 3.20 3.16 1kmgA2 HIS 48 HD2 0.10 -0.02 -0.49 -0.04 6.97 6.52 1kmgA2 HIS 48 HE1 0.24 -0.07 -0.09 -0.04 7.75 7.79 1kmgA2 GLU 49 H 0.06 0.21 0.13 -0.55 8.60 8.45 1kmgA2 GLU 49 HA -0.09 0.16 0.34 -0.75 4.29 3.95 1kmgA2 GLU 49 HB2 0.02 -0.04 0.18 -0.04 2.09 2.21 1kmgA2 GLU 49 HB3 -0.07 0.04 0.15 -0.04 1.99 2.07 1kmgA2 GLU 49 HG2 0.00 -0.04 0.10 -0.04 2.34 2.37 1kmgA2 GLU 49 HG3 0.09 -0.05 0.04 -0.04 2.34 2.39 1kmgA2 GLU 50 H -0.02 0.57 0.28 -0.55 8.60 8.89 1kmgA2 GLU 50 HA -0.03 0.08 0.69 -0.75 4.29 4.28 1kmgA2 GLU 50 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.04 1kmgA2 GLU 50 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 1kmgA2 GLU 50 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.27 1kmgA2 GLU 50 HG3 0.02 0.02 -0.59 -0.04 2.34 1.75 1kmgA2 GLU 51 H -0.04 0.07 -0.04 -0.55 8.60 8.03 1kmgA2 GLU 51 HA -0.05 0.22 0.59 -0.75 4.29 4.30 1kmgA2 GLU 51 HB2 -0.06 0.08 0.11 -0.04 2.09 2.19 1kmgA2 GLU 51 HB3 -0.04 -0.02 0.07 -0.04 1.99 1.96 1kmgA2 GLU 51 HG2 -0.04 -0.05 0.18 -0.04 2.34 2.38 1kmgA2 GLU 51 HG3 -0.05 0.13 0.13 -0.04 2.34 2.51 1kmgA2 ASP 52 H -0.03 0.17 0.07 -0.55 8.40 8.07 1kmgA2 ASP 52 HA -0.03 0.04 0.47 -0.75 4.63 4.36 1kmgA2 ASP 52 HB2 -0.03 -0.00 0.03 -0.04 2.71 2.67 1kmgA2 ASP 52 HB3 -0.02 0.02 0.15 -0.04 2.70 2.80 1kmgA2 ASN 53 H -0.02 0.11 -0.01 -0.55 8.53 8.07 1kmgA2 ASN 53 HA -0.02 0.12 0.56 -0.75 4.76 4.66 1kmgA2 ASN 53 HB2 -0.02 0.01 0.02 -0.04 2.88 2.85 1kmgA2 ASN 53 HB3 -0.02 0.11 -0.19 -0.04 2.79 2.65 1kmgA2 ASN 53 HD21 -0.03 -0.11 -0.89 -0.04 7.03 5.97 1kmgA2 ASN 53 HD22 -0.03 0.04 -0.16 -0.04 7.74 7.55 1kmgA2 THR 54 H -0.02 0.29 0.11 -0.55 8.28 8.10 1kmgA2 THR 54 HA -0.02 0.12 0.80 -0.75 4.39 4.55 1kmgA2 THR 54 HB -0.02 -0.01 -0.03 -0.04 4.32 4.23 1kmgA2 THR 54 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.18 1kmgA2 ALA 55 H -0.02 0.17 0.13 -0.55 8.40 8.13 1kmgA2 ALA 55 HA -0.03 -0.00 0.58 -0.75 4.34 4.14 1kmgA2 ALA 55 HB3 -0.03 0.02 0.10 -0.04 1.41 1.47 1kmgA2 GLY 56 H -0.03 0.08 0.12 -0.55 8.43 8.05 1kmgA2 GLY 56 HA2 -0.03 0.07 0.36 -0.51 4.01 3.90 1kmgA2 GLY 56 HA3 -0.02 0.14 0.36 -0.51 4.01 3.98 1kmgA2 CYS 57 H -0.04 0.15 0.09 -0.55 8.50 8.14 1kmgA2 CYS 57 HA -0.05 0.13 0.10 -0.75 4.58 4.00 1kmgA2 CYS 57 HB2 -0.07 0.01 0.08 -0.04 2.97 2.95 1kmgA2 CYS 57 HB3 -0.11 0.05 0.10 -0.04 2.97 2.97 1kmgA2 THR 58 H -0.03 0.49 -0.44 -0.55 8.28 7.74 1kmgA2 THR 58 HA -0.04 0.08 0.32 -0.75 4.39 4.00 1kmgA2 THR 58 HB -0.02 0.01 0.05 -0.04 4.32 4.32 1kmgA2 THR 58 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.08 1kmgA2 SER 59 H -0.03 0.15 -0.49 -0.55 8.46 7.55 1kmgA2 SER 59 HA 0.00 0.10 0.17 -0.75 4.49 4.01 1kmgA2 SER 59 HB2 -0.01 0.05 0.06 -0.04 3.95 4.00 1kmgA2 SER 59 HB3 -0.00 0.06 -0.02 -0.04 3.93 3.93 1kmgA2 ALA 60 H 0.03 0.12 0.02 -0.55 8.40 8.02 1kmgA2 ALA 60 HA 0.02 0.18 0.69 -0.75 4.34 4.47 1kmgA2 ALA 60 HB3 0.04 0.03 -0.05 -0.04 1.41 1.38 1kmgA2 GLY 61 H 0.14 0.25 0.19 -0.55 8.43 8.47 1kmgA2 GLY 61 HA2 0.05 0.08 0.52 -0.51 4.01 4.15 1kmgA2 GLY 61 HA3 0.06 0.10 0.29 -0.51 4.01 3.95 1kmgA2 PRO 62 HA -0.12 0.10 0.40 -0.51 4.44 4.30 1kmgA2 PRO 62 HB2 -0.22 0.04 0.06 -0.04 2.28 2.12 1kmgA2 PRO 62 HB3 -0.17 0.04 0.10 -0.04 2.02 1.94 1kmgA2 PRO 62 HG2 -0.01 -0.09 0.04 -0.04 2.03 1.93 1kmgA2 PRO 62 HG3 -0.04 0.13 0.07 -0.04 2.03 2.14 1kmgA2 PRO 62 HD2 0.02 0.17 0.23 -0.04 3.68 4.06 1kmgA2 PRO 62 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 1kmgA2 HIS 63 H -0.39 0.12 0.06 -0.55 8.41 7.65 1kmgA2 HIS 63 HA -0.42 0.23 0.30 -0.75 4.63 3.99 1kmgA2 HIS 63 HB2 -0.41 -0.02 0.06 -0.04 3.26 2.85 1kmgA2 HIS 63 HB3 -0.13 0.09 -0.14 -0.04 3.20 2.98 1kmgA2 HIS 63 HD2 -0.65 0.02 -0.08 -0.04 6.97 6.21 1kmgA2 HIS 63 HE1 -0.89 -0.14 -0.11 -0.04 7.75 6.56 1kmgA2 PHE 64 H 0.06 0.54 0.31 -0.55 8.34 8.70 1kmgA2 PHE 64 HA -0.03 0.01 0.22 -0.75 4.62 4.07 1kmgA2 PHE 64 HB2 -0.03 0.05 0.01 -0.04 3.15 3.14 1kmgA2 PHE 64 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.01 1kmgA2 PHE 64 HD2 -0.04 0.07 -0.17 -0.04 7.28 7.10 1kmgA2 PHE 64 HE2 -0.07 0.10 -0.05 -0.04 7.38 7.32 1kmgA2 PHE 64 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.17 1kmgA2 ASN 65 H 0.09 0.13 -0.25 -0.55 8.53 7.96 1kmgA2 ASN 65 HA -0.04 0.14 0.75 -0.75 4.76 4.86 1kmgA2 ASN 65 HB2 0.03 0.01 -0.04 -0.04 2.88 2.84 1kmgA2 ASN 65 HB3 -0.01 0.00 0.07 -0.04 2.79 2.82 1kmgA2 ASN 65 HD21 -0.01 -0.06 -0.08 -0.04 7.03 6.85 1kmgA2 ASN 65 HD22 -0.01 0.58 -0.19 -0.04 7.74 8.08 1kmgA2 PRO 66 HA -0.05 0.13 0.39 -0.51 4.44 4.40 1kmgA2 PRO 66 HB2 -0.14 0.03 -0.03 -0.04 2.28 2.09 1kmgA2 PRO 66 HB3 -0.42 0.08 0.03 -0.04 2.02 1.66 1kmgA2 PRO 66 HG2 -0.19 -0.09 0.04 -0.04 2.03 1.74 1kmgA2 PRO 66 HG3 -0.40 0.10 0.05 -0.04 2.03 1.74 1kmgA2 PRO 66 HD2 -0.23 -0.05 0.23 -0.04 3.68 3.60 1kmgA2 PRO 66 HD3 -0.70 0.39 0.07 -0.04 3.65 3.36 1kmgA2 LEU 67 H -0.09 -0.01 -0.23 -0.55 8.37 7.49 1kmgA2 LEU 67 HA -0.02 0.16 0.48 -0.75 4.35 4.21 1kmgA2 LEU 67 HB2 -0.04 0.09 -0.26 -0.04 1.64 1.40 1kmgA2 LEU 67 HB3 -0.04 -0.10 0.03 -0.04 1.64 1.49 1kmgA2 LEU 67 HG -0.02 0.05 0.07 -0.04 1.64 1.70 1kmgA2 LEU 67 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 1kmgA2 LEU 67 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1kmgA2 SER 68 H -0.06 0.13 -0.01 -0.55 8.46 7.98 1kmgA2 SER 68 HA -0.01 0.17 0.60 -0.75 4.49 4.50 1kmgA2 SER 68 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 1kmgA2 SER 68 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 1kmgA2 ARG 69 H -0.03 0.08 0.08 -0.55 8.46 8.03 1kmgA2 ARG 69 HA -0.15 0.12 0.78 -0.75 4.34 4.33 1kmgA2 ARG 69 HB2 -0.10 -0.01 0.13 -0.04 1.90 1.88 1kmgA2 ARG 69 HB3 -0.38 0.11 0.09 -0.04 1.80 1.58 1kmgA2 ARG 69 HG2 -0.16 -0.14 0.08 -0.04 1.67 1.40 1kmgA2 ARG 69 HG3 -0.20 0.08 0.21 -0.04 1.67 1.72 1kmgA2 ARG 69 HD2 -0.14 0.10 0.16 -0.04 3.22 3.29 1kmgA2 ARG 69 HD3 -0.13 0.01 0.11 -0.04 3.22 3.17 1kmgA2 LYS 70 H -0.29 0.15 0.12 -0.55 8.42 7.84 1kmgA2 LYS 70 HA -0.12 0.23 0.70 -0.75 4.32 4.38 1kmgA2 LYS 70 HB2 -0.12 -0.06 0.05 -0.04 1.87 1.69 1kmgA2 LYS 70 HB3 -0.06 0.07 0.02 -0.04 1.79 1.78 1kmgA2 LYS 70 HG2 -0.04 -0.01 -0.07 -0.04 1.46 1.30 1kmgA2 LYS 70 HG3 -0.08 0.01 -0.22 -0.04 1.46 1.14 1kmgA2 LYS 70 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 1kmgA2 LYS 70 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.57 1kmgA2 LYS 70 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1kmgA2 LYS 70 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1kmgA2 HIS 71 H 0.13 0.48 0.17 -0.55 8.41 8.65 1kmgA2 HIS 71 HA 0.10 0.03 0.65 -0.75 4.63 4.66 1kmgA2 HIS 71 HB2 0.22 0.09 -0.35 -0.04 3.26 3.19 1kmgA2 HIS 71 HB3 0.08 -0.19 -0.11 -0.04 3.20 2.93 1kmgA2 HIS 71 HD2 0.07 -0.24 -0.37 -0.04 6.97 6.38 1kmgA2 HIS 71 HE1 0.01 -0.01 0.06 -0.04 7.75 7.77 1kmgA2 GLY 72 H -1.07 0.35 0.11 -0.55 8.43 7.28 1kmgA2 GLY 72 HA2 -0.04 -0.10 -0.08 -0.51 4.01 3.28 1kmgA2 GLY 72 HA3 -0.13 0.23 0.14 -0.51 4.01 3.74 1kmgA2 GLY 73 H 0.00 0.46 0.00 -0.55 8.43 8.35 1kmgA2 GLY 73 HA2 0.11 -0.02 0.63 -0.51 4.01 4.21 1kmgA2 GLY 73 HA3 0.06 -0.02 0.42 -0.51 4.01 3.96 1kmgA2 PRO 74 HA 0.03 0.39 0.47 -0.51 4.44 4.82 1kmgA2 PRO 74 HB2 0.02 0.06 0.04 -0.04 2.28 2.35 1kmgA2 PRO 74 HB3 0.04 -0.05 0.06 -0.04 2.02 2.04 1kmgA2 PRO 74 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 1kmgA2 PRO 74 HG3 0.04 0.09 0.15 -0.04 2.03 2.27 1kmgA2 PRO 74 HD2 0.05 0.04 0.26 -0.04 3.68 3.99 1kmgA2 PRO 74 HD3 0.09 -0.04 0.31 -0.04 3.65 3.97 1kmgA2 LYS 75 H 0.02 -0.04 -0.14 -0.55 8.42 7.70 1kmgA2 LYS 75 HA 0.01 0.09 0.55 -0.75 4.32 4.22 1kmgA2 LYS 75 HB2 0.02 -0.07 0.02 -0.04 1.87 1.80 1kmgA2 LYS 75 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1kmgA2 LYS 75 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1kmgA2 LYS 75 HG3 0.02 -0.07 0.06 -0.04 1.46 1.43 1kmgA2 LYS 75 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1kmgA2 LYS 75 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 1kmgA2 LYS 75 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1kmgA2 LYS 75 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1kmgA2 ASP 76 H 0.00 -0.09 -0.38 -0.55 8.40 7.38 1kmgA2 ASP 76 HA -0.00 -0.04 0.30 -0.75 4.63 4.13 1kmgA2 ASP 76 HB2 -0.00 -0.10 0.19 -0.04 2.71 2.76 1kmgA2 ASP 76 HB3 -0.04 0.38 0.04 -0.04 2.70 3.03 1kmgA2 GLU 77 H -0.01 -0.05 0.20 -0.55 8.60 8.19 1kmgA2 GLU 77 HA -0.01 0.09 0.57 -0.75 4.29 4.19 1kmgA2 GLU 77 HB2 -0.01 -0.09 0.17 -0.04 2.09 2.11 1kmgA2 GLU 77 HB3 -0.01 0.01 0.05 -0.04 1.99 1.99 1kmgA2 GLU 77 HG2 -0.01 0.04 0.09 -0.04 2.34 2.43 1kmgA2 GLU 77 HG3 -0.01 -0.02 0.14 -0.04 2.34 2.41 1kmgA2 GLU 78 H -0.03 -0.14 -0.07 -0.55 8.60 7.81 1kmgA2 GLU 78 HA -0.06 0.11 0.34 -0.75 4.29 3.93 1kmgA2 GLU 78 HB2 -0.05 -0.06 -0.02 -0.04 2.09 1.92 1kmgA2 GLU 78 HB3 -0.09 0.09 -0.27 -0.04 1.99 1.68 1kmgA2 GLU 78 HG2 -0.04 -0.07 -0.04 -0.04 2.34 2.16 1kmgA2 GLU 78 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1kmgA2 ARG 79 H -0.13 0.15 0.01 -0.55 8.46 7.95 1kmgA2 ARG 79 HA -0.23 -0.28 0.38 -0.75 4.34 3.46 1kmgA2 ARG 79 HB2 -0.08 -0.01 0.04 -0.04 1.90 1.80 1kmgA2 ARG 79 HB3 -0.19 0.18 0.32 -0.04 1.80 2.07 1kmgA2 ARG 79 HG2 -0.04 -0.18 -0.53 -0.04 1.67 0.89 1kmgA2 ARG 79 HG3 0.00 0.09 -0.04 -0.04 1.67 1.68 1kmgA2 ARG 79 HD2 0.02 -0.13 0.07 -0.04 3.22 3.13 1kmgA2 ARG 79 HD3 -0.04 0.21 -0.07 -0.04 3.22 3.27 1kmgA2 HIS 80 H 0.16 0.00 0.15 -0.55 8.41 8.17 1kmgA2 HIS 80 HA -0.04 0.00 0.53 -0.75 4.63 4.37 1kmgA2 HIS 80 HB2 0.10 -0.07 0.00 -0.04 3.26 3.26 1kmgA2 HIS 80 HB3 -0.00 0.17 0.05 -0.04 3.20 3.37 1kmgA2 HIS 80 HD2 -0.05 -0.11 -0.09 -0.04 6.97 6.67 1kmgA2 HIS 80 HE1 0.08 -0.07 -0.57 -0.04 7.75 7.15 1kmgA2 VAL 81 H -0.04 0.12 0.26 -0.55 8.24 8.03 1kmgA2 VAL 81 HA 0.06 0.07 0.31 -0.75 4.13 3.82 1kmgA2 VAL 81 HB -0.16 -0.06 0.17 -0.04 2.12 2.03 1kmgA2 VAL 81 HG13 -0.52 -0.01 0.14 -0.04 0.97 0.54 1kmgA2 VAL 81 HG23 -0.12 0.02 0.10 -0.04 0.95 0.91 1kmgA2 GLY 82 H 0.14 0.34 -0.49 -0.55 8.43 7.88 1kmgA2 GLY 82 HA2 0.09 0.12 0.54 -0.51 4.01 4.24 1kmgA2 GLY 82 HA3 0.11 0.02 0.07 -0.51 4.01 3.70 1kmgA2 ASP 83 H 0.06 0.61 -0.18 -0.55 8.40 8.35 1kmgA2 ASP 83 HA -0.03 -0.16 0.74 -0.75 4.63 4.43 1kmgA2 ASP 83 HB2 -0.65 -0.01 0.05 -0.04 2.71 2.05 1kmgA2 ASP 83 HB3 0.07 0.04 -0.09 -0.04 2.70 2.68 1kmgA2 LEU 84 H 0.21 0.18 0.23 -0.55 8.37 8.44 1kmgA2 LEU 84 HA 0.10 0.23 0.83 -0.75 4.35 4.75 1kmgA2 LEU 84 HB2 0.33 0.01 0.08 -0.04 1.64 2.02 1kmgA2 LEU 84 HB3 0.14 0.00 0.01 -0.04 1.64 1.75 1kmgA2 LEU 84 HG 0.23 -0.04 -0.14 -0.04 1.64 1.65 1kmgA2 LEU 84 HD13 0.27 -0.01 -0.12 -0.04 0.93 1.03 1kmgA2 LEU 84 HD23 0.14 0.03 -0.20 -0.04 0.89 0.82 1kmgA2 GLY 85 H 0.33 0.44 0.17 -0.55 8.43 8.82 1kmgA2 GLY 85 HA2 0.25 0.04 0.40 -0.51 4.01 4.20 1kmgA2 GLY 85 HA3 0.14 0.07 0.62 -0.51 4.01 4.33 1kmgA2 ASN 86 H 0.11 0.32 0.24 -0.55 8.53 8.66 1kmgA2 ASN 86 HA 0.17 0.09 0.77 -0.75 4.76 5.03 1kmgA2 ASN 86 HB2 0.07 0.13 -0.13 -0.04 2.88 2.90 1kmgA2 ASN 86 HB3 0.10 -0.17 -0.19 -0.04 2.79 2.50 1kmgA2 ASN 86 HD21 0.03 0.48 -0.18 -0.04 7.03 7.31 1kmgA2 ASN 86 HD22 0.02 -0.04 -0.20 -0.04 7.74 7.48 1kmgA2 VAL 87 H 0.12 0.83 0.32 -0.55 8.24 8.97 1kmgA2 VAL 87 HA -0.02 0.14 0.63 -0.75 4.13 4.12 1kmgA2 VAL 87 HB 0.00 0.02 0.17 -0.04 2.12 2.27 1kmgA2 VAL 87 HG13 -0.32 -0.02 -0.09 -0.04 0.97 0.50 1kmgA2 VAL 87 HG23 0.20 0.02 -0.15 -0.04 0.95 0.98 1kmgA2 THR 88 H 0.04 0.31 0.21 -0.55 8.28 8.29 1kmgA2 THR 88 HA 0.10 0.20 0.46 -0.75 4.39 4.40 1kmgA2 THR 88 HB 0.01 -0.05 -0.01 -0.04 4.32 4.23 1kmgA2 THR 88 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1kmgA2 ALA 89 H 0.21 0.72 0.09 -0.55 8.40 8.87 1kmgA2 ALA 89 HA 0.07 0.14 0.85 -0.75 4.34 4.65 1kmgA2 ALA 89 HB3 0.09 -0.06 -0.25 -0.04 1.41 1.16 1kmgA2 ASP 90 H 0.04 0.56 0.13 -0.55 8.40 8.58 1kmgA2 ASP 90 HA 0.03 0.11 0.31 -0.75 4.63 4.33 1kmgA2 ASP 90 HB2 0.02 -0.26 0.15 -0.04 2.71 2.57 1kmgA2 ASP 90 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1kmgA2 LYS 91 H 0.02 -0.12 -0.00 -0.55 8.42 7.77 1kmgA2 LYS 91 HA 0.03 0.14 0.49 -0.75 4.32 4.22 1kmgA2 LYS 91 HB2 0.02 0.19 -0.18 -0.04 1.87 1.86 1kmgA2 LYS 91 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 1kmgA2 LYS 91 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 1kmgA2 LYS 91 HG3 0.01 0.05 0.07 -0.04 1.46 1.56 1kmgA2 LYS 91 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1kmgA2 LYS 91 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1kmgA2 LYS 91 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 1kmgA2 LYS 91 HE3 0.01 -0.00 -0.21 -0.04 2.99 2.74 1kmgA2 ASP 92 H 0.01 0.09 0.12 -0.55 8.40 8.07 1kmgA2 ASP 92 HA 0.01 0.21 0.33 -0.75 4.63 4.43 1kmgA2 ASP 92 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 1kmgA2 ASP 92 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 1kmgA2 GLY 93 H 0.01 0.22 -1.09 -0.55 8.43 7.03 1kmgA2 GLY 93 HA2 -0.00 0.02 -0.19 -0.51 4.01 3.33 1kmgA2 GLY 93 HA3 -0.01 0.24 0.26 -0.51 4.01 4.00 1kmgA2 VAL 94 H 0.01 -0.17 -0.37 -0.55 8.24 7.16 1kmgA2 VAL 94 HA 0.01 0.26 0.88 -0.75 4.13 4.54 1kmgA2 VAL 94 HB 0.02 -0.19 0.06 -0.04 2.12 1.97 1kmgA2 VAL 94 HG13 0.02 0.04 0.05 -0.04 0.97 1.04 1kmgA2 VAL 94 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 1kmgA2 ALA 95 H 0.02 0.93 0.38 -0.55 8.40 9.19 1kmgA2 ALA 95 HA 0.03 0.07 0.29 -0.75 4.34 3.98 1kmgA2 ALA 95 HB3 0.05 0.01 -0.09 -0.04 1.41 1.34 1kmgA2 ASP 96 H 0.01 0.39 0.26 -0.55 8.40 8.51 1kmgA2 ASP 96 HA 0.03 0.21 0.99 -0.75 4.63 5.11 1kmgA2 ASP 96 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.66 1kmgA2 ASP 96 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1kmgA2 VAL 97 H 0.04 0.76 0.34 -0.55 8.24 8.84 1kmgA2 VAL 97 HA -0.12 0.13 0.61 -0.75 4.13 4.00 1kmgA2 VAL 97 HB -0.01 0.01 -0.15 -0.04 2.12 1.92 1kmgA2 VAL 97 HG13 -0.65 0.01 -0.03 -0.04 0.97 0.26 1kmgA2 VAL 97 HG23 0.03 0.00 -0.34 -0.04 0.95 0.60 1kmgA2 SER 98 H -0.04 0.15 -0.03 -0.55 8.46 8.00 1kmgA2 SER 98 HA 0.14 0.17 0.71 -0.75 4.49 4.76 1kmgA2 SER 98 HB2 0.02 -0.03 0.08 -0.04 3.95 3.99 1kmgA2 SER 98 HB3 0.06 0.02 0.14 -0.04 3.93 4.11 1kmgA2 ILE 99 H 0.07 0.73 0.30 -0.55 8.25 8.80 1kmgA2 ILE 99 HA 0.03 0.17 0.88 -0.75 4.18 4.50 1kmgA2 ILE 99 HB 0.06 -0.02 -0.03 -0.04 1.89 1.85 1kmgA2 ILE 99 HG12 -0.08 -0.05 0.01 -0.04 1.49 1.33 1kmgA2 ILE 99 HG13 -0.08 0.01 -0.04 -0.04 1.21 1.06 1kmgA2 ILE 99 HG23 0.04 0.01 -0.07 -0.04 0.93 0.86 1kmgA2 ILE 99 HD13 -0.08 0.04 -0.14 -0.04 0.88 0.66 1kmgA2 GLU 100 H 0.04 0.29 0.18 -0.55 8.60 8.56 1kmgA2 GLU 100 HA 0.04 0.18 0.11 -0.75 4.29 3.86 1kmgA2 GLU 100 HB2 0.01 0.07 -0.11 -0.04 2.09 2.02 1kmgA2 GLU 100 HB3 0.04 0.00 0.26 -0.04 1.99 2.25 1kmgA2 GLU 100 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.25 1kmgA2 GLU 100 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.27 1kmgA2 ASP 101 H 0.04 0.27 0.15 -0.55 8.40 8.32 1kmgA2 ASP 101 HA 0.03 0.21 0.66 -0.75 4.63 4.78 1kmgA2 ASP 101 HB2 0.04 0.05 0.19 -0.04 2.71 2.95 1kmgA2 ASP 101 HB3 0.05 0.10 0.02 -0.04 2.70 2.83 1kmgA2 SER 102 H 0.02 0.25 0.14 -0.55 8.46 8.32 1kmgA2 SER 102 HA 0.01 0.11 0.62 -0.75 4.49 4.47 1kmgA2 SER 102 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 1kmgA2 SER 102 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 1kmgA2 VAL 103 H 0.05 -0.04 -0.16 -0.55 8.24 7.54 1kmgA2 VAL 103 HA 0.03 0.13 0.71 -0.75 4.13 4.25 1kmgA2 VAL 103 HB 0.08 -0.02 0.06 -0.04 2.12 2.19 1kmgA2 VAL 103 HG13 0.14 0.03 -0.09 -0.04 0.97 1.00 1kmgA2 VAL 103 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 1kmgA2 ILE 104 H 0.10 -0.10 -0.08 -0.55 8.25 7.62 1kmgA2 ILE 104 HA 0.18 0.26 0.49 -0.75 4.18 4.36 1kmgA2 ILE 104 HB 0.20 -0.09 0.08 -0.04 1.89 2.04 1kmgA2 ILE 104 HG12 0.26 -0.00 -0.10 -0.04 1.49 1.61 1kmgA2 ILE 104 HG13 0.16 -0.04 -0.05 -0.04 1.21 1.24 1kmgA2 ILE 104 HG23 0.14 0.06 -0.11 -0.04 0.93 0.98 1kmgA2 ILE 104 HD13 0.22 -0.00 -0.24 -0.04 0.88 0.82 1kmgA2 SER 105 H 0.21 0.18 0.11 -0.55 8.46 8.41 1kmgA2 SER 105 HA 0.06 0.14 0.58 -0.75 4.49 4.51 1kmgA2 SER 105 HB2 0.07 0.17 0.24 -0.04 3.95 4.40 1kmgA2 SER 105 HB3 0.06 0.09 -0.17 -0.04 3.93 3.86 1kmgA2 LEU 106 H 0.04 0.27 0.05 -0.55 8.37 8.19 1kmgA2 LEU 106 HA 0.25 0.04 0.59 -0.75 4.35 4.48 1kmgA2 LEU 106 HB2 -0.01 0.01 0.04 -0.04 1.64 1.65 1kmgA2 LEU 106 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.55 1kmgA2 LEU 106 HG 0.08 -0.02 -0.03 -0.04 1.64 1.63 1kmgA2 LEU 106 HD13 -0.34 -0.01 -0.30 -0.04 0.93 0.24 1kmgA2 LEU 106 HD23 -0.05 0.04 -0.10 -0.04 0.89 0.74 1kmgA2 SER 107 H 0.06 0.53 0.26 -0.55 8.46 8.76 1kmgA2 SER 107 HA 0.05 0.13 0.27 -0.75 4.49 4.19 1kmgA2 SER 107 HB2 0.03 0.14 0.06 -0.04 3.95 4.14 1kmgA2 SER 107 HB3 0.03 -0.04 0.00 -0.04 3.93 3.88 1kmgA2 GLY 108 H 0.04 0.11 0.08 -0.55 8.43 8.11 1kmgA2 GLY 108 HA2 0.05 0.03 0.35 -0.51 4.01 3.93 1kmgA2 GLY 108 HA3 0.06 0.11 0.57 -0.51 4.01 4.24 1kmgA2 ASP 109 H 0.10 0.12 0.11 -0.55 8.40 8.18 1kmgA2 ASP 109 HA 0.12 0.05 0.25 -0.75 4.63 4.29 1kmgA2 ASP 109 HB2 0.30 -0.02 0.10 -0.04 2.71 3.04 1kmgA2 ASP 109 HB3 0.20 0.06 -0.00 -0.04 2.70 2.91 1kmgA2 HIS 110 H 0.31 0.01 -0.23 -0.55 8.41 7.96 1kmgA2 HIS 110 HA 0.20 0.08 0.44 -0.75 4.63 4.60 1kmgA2 HIS 110 HB2 0.07 -0.04 0.01 -0.04 3.26 3.27 1kmgA2 HIS 110 HB3 0.09 0.10 0.04 -0.04 3.20 3.38 1kmgA2 HIS 110 HD2 0.03 0.06 0.03 -0.04 6.97 7.04 1kmgA2 HIS 110 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 1kmgA2 SER 111 H 0.15 0.40 -0.30 -0.55 8.46 8.16 1kmgA2 SER 111 HA 0.15 -0.22 0.17 -0.75 4.49 3.84 1kmgA2 SER 111 HB2 0.10 -0.07 -0.28 -0.04 3.95 3.66 1kmgA2 SER 111 HB3 0.10 0.04 -0.35 -0.04 3.93 3.68 1kmgA2 ILE 112 H 0.10 0.16 0.19 -0.55 8.25 8.16 1kmgA2 ILE 112 HA -0.05 0.24 0.67 -0.75 4.18 4.28 1kmgA2 ILE 112 HB -0.13 -0.08 0.01 -0.04 1.89 1.64 1kmgA2 ILE 112 HG12 -0.11 -0.04 -0.10 -0.04 1.49 1.20 1kmgA2 ILE 112 HG13 -0.07 0.05 0.00 -0.04 1.21 1.15 1kmgA2 ILE 112 HG23 0.06 0.02 -0.03 -0.04 0.93 0.94 1kmgA2 ILE 112 HD13 -1.07 -0.02 -0.30 -0.04 0.88 -0.55 1kmgA2 ILE 113 H 0.01 0.03 -0.19 -0.55 8.25 7.55 1kmgA2 ILE 113 HA -0.09 0.00 0.46 -0.75 4.18 3.80 1kmgA2 ILE 113 HB 0.07 0.00 0.02 -0.04 1.89 1.94 1kmgA2 ILE 113 HG12 0.05 0.07 0.14 -0.04 1.49 1.71 1kmgA2 ILE 113 HG13 0.01 -0.03 0.13 -0.04 1.21 1.28 1kmgA2 ILE 113 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.79 1kmgA2 ILE 113 HD13 0.16 -0.05 0.07 -0.04 0.88 1.02 1kmgA2 GLY 114 H -0.08 0.61 0.41 -0.55 8.43 8.82 1kmgA2 GLY 114 HA2 -0.06 -0.05 0.40 -0.51 4.01 3.79 1kmgA2 GLY 114 HA3 -0.06 -0.04 0.39 -0.51 4.01 3.79 1kmgA2 ARG 115 H -0.11 0.40 -0.09 -0.55 8.46 8.10 1kmgA2 ARG 115 HA -0.08 0.09 0.52 -0.75 4.34 4.12 1kmgA2 ARG 115 HB2 -0.10 0.06 -0.02 -0.04 1.90 1.80 1kmgA2 ARG 115 HB3 -0.05 -0.05 -0.14 -0.04 1.80 1.52 1kmgA2 ARG 115 HG2 -0.13 -0.08 -0.11 -0.04 1.67 1.30 1kmgA2 ARG 115 HG3 -0.13 0.12 -0.22 -0.04 1.67 1.40 1kmgA2 ARG 115 HD2 -0.02 0.02 -0.55 -0.04 3.22 2.64 1kmgA2 ARG 115 HD3 -0.10 -0.16 -0.26 -0.04 3.22 2.66 1kmgA2 THR 116 H -0.02 0.64 0.30 -0.55 8.28 8.65 1kmgA2 THR 116 HA -0.07 0.12 0.80 -0.75 4.39 4.48 1kmgA2 THR 116 HB -0.02 -0.04 0.16 -0.04 4.32 4.38 1kmgA2 THR 116 HG23 -0.08 -0.06 -0.12 -0.04 1.22 0.92 1kmgA2 LEU 117 H -0.11 0.64 0.26 -0.55 8.37 8.62 1kmgA2 LEU 117 HA -0.17 0.11 0.64 -0.75 4.35 4.18 1kmgA2 LEU 117 HB2 -0.15 0.11 0.05 -0.04 1.64 1.62 1kmgA2 LEU 117 HB3 -0.22 -0.06 -0.22 -0.04 1.64 1.10 1kmgA2 LEU 117 HG -0.16 -0.03 -0.15 -0.04 1.64 1.25 1kmgA2 LEU 117 HD13 -0.84 0.02 -0.13 -0.04 0.93 -0.07 1kmgA2 LEU 117 HD23 -0.17 -0.00 -0.15 -0.04 0.89 0.52 1kmgA2 VAL 118 H -0.26 0.69 0.36 -0.55 8.24 8.49 1kmgA2 VAL 118 HA -0.26 0.21 0.76 -0.75 4.13 4.09 1kmgA2 VAL 118 HB -0.04 -0.07 -0.05 -0.04 2.12 1.92 1kmgA2 VAL 118 HG13 -0.75 -0.02 -0.27 -0.04 0.97 -0.10 1kmgA2 VAL 118 HG23 -0.36 0.03 -0.25 -0.04 0.95 0.32 1kmgA2 VAL 119 H -0.25 0.42 0.17 -0.55 8.24 8.02 1kmgA2 VAL 119 HA -0.07 0.31 0.91 -0.75 4.13 4.53 1kmgA2 VAL 119 HB 0.06 0.12 0.00 -0.04 2.12 2.25 1kmgA2 VAL 119 HG13 -0.03 -0.00 -0.22 -0.04 0.97 0.67 1kmgA2 VAL 119 HG23 -0.08 -0.00 -0.04 -0.04 0.95 0.79 1kmgA2 HIS 120 H 0.11 0.69 0.02 -0.55 8.41 8.68 1kmgA2 HIS 120 HA -0.00 0.21 0.64 -0.75 4.63 4.72 1kmgA2 HIS 120 HB2 -0.05 -0.06 -0.03 -0.04 3.26 3.08 1kmgA2 HIS 120 HB3 0.02 -0.06 -0.23 -0.04 3.20 2.89 1kmgA2 HIS 120 HD2 -0.42 0.04 -0.63 -0.04 6.97 5.92 1kmgA2 HIS 120 HE1 0.26 -0.01 -0.15 -0.04 7.75 7.80 1kmgA2 GLU 121 H 0.13 0.28 -0.06 -0.55 8.60 8.41 1kmgA2 GLU 121 HA 0.14 0.04 0.35 -0.75 4.29 4.06 1kmgA2 GLU 121 HB2 0.08 0.04 0.00 -0.04 2.09 2.17 1kmgA2 GLU 121 HB3 0.06 -0.00 0.03 -0.04 1.99 2.04 1kmgA2 GLU 121 HG2 0.10 0.08 -0.02 -0.04 2.34 2.46 1kmgA2 GLU 121 HG3 0.11 0.04 -0.03 -0.04 2.34 2.42 1kmgA2 LYS 122 H 0.09 0.10 -0.07 -0.55 8.42 8.00 1kmgA2 LYS 122 HA -0.05 0.24 0.71 -0.75 4.32 4.47 1kmgA2 LYS 122 HB2 0.02 0.28 0.13 -0.04 1.87 2.26 1kmgA2 LYS 122 HB3 -0.01 -0.13 0.20 -0.04 1.79 1.81 1kmgA2 LYS 122 HG2 0.02 0.03 -0.05 -0.04 1.46 1.42 1kmgA2 LYS 122 HG3 0.04 -0.12 0.01 -0.04 1.46 1.35 1kmgA2 LYS 122 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1kmgA2 LYS 122 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1kmgA2 LYS 122 HE2 0.01 0.10 0.05 -0.04 2.99 3.11 1kmgA2 LYS 122 HE3 0.01 -0.08 0.02 -0.04 2.99 2.89 1kmgA2 ALA 123 H -0.05 0.08 0.13 -0.55 8.40 8.01 1kmgA2 ALA 123 HA -0.03 -0.06 0.34 -0.75 4.34 3.84 1kmgA2 ALA 123 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1kmgA2 ASP 124 H 0.06 0.05 0.07 -0.55 8.40 8.04 1kmgA2 ASP 124 HA 0.03 0.19 0.50 -0.75 4.63 4.60 1kmgA2 ASP 124 HB2 0.13 -0.02 0.12 -0.04 2.71 2.90 1kmgA2 ASP 124 HB3 0.26 0.08 0.15 -0.04 2.70 3.15 1kmgA2 ASP 125 H -0.09 0.58 0.15 -0.55 8.40 8.49 1kmgA2 ASP 125 HA 0.02 0.19 0.41 -0.75 4.63 4.50 1kmgA2 ASP 125 HB2 -0.04 0.14 0.04 -0.04 2.71 2.81 1kmgA2 ASP 125 HB3 -0.03 0.06 0.06 -0.04 2.70 2.75 1kmgA2 LEU 126 H 0.23 0.14 -0.33 -0.55 8.37 7.86 1kmgA2 LEU 126 HA 0.16 0.02 0.23 -0.75 4.35 4.00 1kmgA2 LEU 126 HB2 0.06 0.22 0.21 -0.04 1.64 2.09 1kmgA2 LEU 126 HB3 0.06 -0.01 0.13 -0.04 1.64 1.79 1kmgA2 LEU 126 HG 0.04 0.05 -0.04 -0.04 1.64 1.66 1kmgA2 LEU 126 HD13 0.07 -0.02 0.05 -0.04 0.93 0.99 1kmgA2 LEU 126 HD23 0.06 -0.00 -0.32 -0.04 0.89 0.59 1kmgA2 GLY 127 H 0.19 -0.07 -0.54 -0.55 8.43 7.46 1kmgA2 GLY 127 HA2 0.14 0.04 0.03 -0.51 4.01 3.71 1kmgA2 GLY 127 HA3 0.07 0.20 0.62 -0.51 4.01 4.39 1kmgA2 LYS 128 H 0.07 -0.15 -0.16 -0.55 8.42 7.63 1kmgA2 LYS 128 HA 0.03 0.20 0.52 -0.75 4.32 4.31 1kmgA2 LYS 128 HB2 0.04 0.14 0.06 -0.04 1.87 2.07 1kmgA2 LYS 128 HB3 0.03 -0.22 0.06 -0.04 1.79 1.62 1kmgA2 LYS 128 HG2 0.02 0.03 -0.09 -0.04 1.46 1.37 1kmgA2 LYS 128 HG3 0.02 0.05 -0.01 -0.04 1.46 1.48 1kmgA2 LYS 128 HD2 0.02 -0.16 -0.13 -0.04 1.69 1.38 1kmgA2 LYS 128 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 1kmgA2 LYS 128 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1kmgA2 LYS 128 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 1kmgA2 GLY 129 H 0.05 -0.16 -0.12 -0.55 8.43 7.65 1kmgA2 GLY 129 HA2 0.03 -0.16 0.11 -0.51 4.01 3.48 1kmgA2 GLY 129 HA3 0.02 0.26 0.39 -0.51 4.01 4.17 1kmgA2 GLY 130 H 0.02 0.01 -0.11 -0.55 8.43 7.79 1kmgA2 GLY 130 HA2 0.01 0.21 0.13 -0.51 4.01 3.86 1kmgA2 GLY 130 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 1kmgA2 ASN 131 H 0.00 0.58 -0.64 -0.55 8.53 7.92 1kmgA2 ASN 131 HA -0.00 0.15 0.25 -0.75 4.76 4.40 1kmgA2 ASN 131 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 1kmgA2 ASN 131 HB3 -0.00 0.27 0.36 -0.04 2.79 3.37 1kmgA2 ASN 131 HD21 -0.01 0.62 -0.40 -0.04 7.03 7.20 1kmgA2 ASN 131 HD22 -0.02 -0.09 -0.22 -0.04 7.74 7.37 1kmgA2 GLU 132 H -0.01 -0.13 -0.02 -0.55 8.60 7.89 1kmgA2 GLU 132 HA -0.00 0.18 0.55 -0.75 4.29 4.27 1kmgA2 GLU 132 HB2 -0.01 0.26 -0.19 -0.04 2.09 2.11 1kmgA2 GLU 132 HB3 -0.01 -0.08 -0.01 -0.04 1.99 1.85 1kmgA2 GLU 132 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 1kmgA2 GLU 132 HG3 -0.01 0.09 0.01 -0.04 2.34 2.39 1kmgA2 GLN 133 H -0.02 0.25 0.12 -0.55 8.47 8.27 1kmgA2 GLN 133 HA -0.05 0.16 0.38 -0.75 4.36 4.10 1kmgA2 GLN 133 HB2 -0.04 0.02 0.09 -0.04 2.15 2.18 1kmgA2 GLN 133 HB3 -0.06 -0.00 0.04 -0.04 2.02 1.95 1kmgA2 GLN 133 HG2 -0.02 -0.01 0.07 -0.04 2.40 2.38 1kmgA2 GLN 133 HG3 -0.03 0.10 0.03 -0.04 2.39 2.44 1kmgA2 GLN 133 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1kmgA2 GLN 133 HE22 -0.03 0.07 -0.03 -0.04 7.69 7.66 1kmgA2 SER 134 H -0.03 -0.01 -0.31 -0.55 8.46 7.56 1kmgA2 SER 134 HA -0.09 0.13 0.05 -0.75 4.49 3.83 1kmgA2 SER 134 HB2 -0.00 -0.06 -0.24 -0.04 3.95 3.60 1kmgA2 SER 134 HB3 0.01 -0.08 -0.15 -0.04 3.93 3.67 1kmgA2 THR 135 H 0.01 0.15 -0.24 -0.55 8.28 7.66 1kmgA2 THR 135 HA 0.11 0.06 0.35 -0.75 4.39 4.16 1kmgA2 THR 135 HB 0.03 0.12 -0.06 -0.04 4.32 4.37 1kmgA2 THR 135 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 1kmgA2 LYS 136 H 0.02 0.51 -0.06 -0.55 8.42 8.34 1kmgA2 LYS 136 HA 0.06 0.12 0.31 -0.75 4.32 4.06 1kmgA2 LYS 136 HB2 -0.00 0.02 0.00 -0.04 1.87 1.85 1kmgA2 LYS 136 HB3 -0.03 -0.15 0.03 -0.04 1.79 1.60 1kmgA2 LYS 136 HG2 -0.03 0.03 -0.14 -0.04 1.46 1.28 1kmgA2 LYS 136 HG3 -0.00 0.05 0.02 -0.04 1.46 1.48 1kmgA2 LYS 136 HD2 -0.04 -0.10 -0.08 -0.04 1.69 1.43 1kmgA2 LYS 136 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 1kmgA2 LYS 136 HE2 -0.01 0.06 -0.03 -0.04 2.99 2.96 1kmgA2 LYS 136 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1kmgA2 THR 137 H -0.07 0.37 -0.22 -0.55 8.28 7.81 1kmgA2 THR 137 HA -0.85 0.19 0.70 -0.75 4.39 3.68 1kmgA2 THR 137 HB -0.89 -0.07 0.10 -0.04 4.32 3.42 1kmgA2 THR 137 HG23 -0.23 0.04 -0.18 -0.04 1.22 0.82 1kmgA2 GLY 138 H -0.23 0.46 0.28 -0.55 8.43 8.40 1kmgA2 GLY 138 HA2 -1.04 0.08 0.46 -0.51 4.01 3.01 1kmgA2 GLY 138 HA3 -0.71 0.11 0.49 -0.51 4.01 3.39 1kmgA2 ASN 139 H -0.20 0.15 0.03 -0.55 8.53 7.97 1kmgA2 ASN 139 HA -0.07 0.06 0.18 -0.75 4.76 4.18 1kmgA2 ASN 139 HB2 -0.07 -0.24 -0.42 -0.04 2.88 2.11 1kmgA2 ASN 139 HB3 -0.06 0.06 -0.09 -0.04 2.79 2.67 1kmgA2 ASN 139 HD21 -0.02 0.11 0.07 -0.04 7.03 7.15 1kmgA2 ASN 139 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 1kmgA2 ALA 140 H -0.02 0.01 -0.24 -0.55 8.40 7.60 1kmgA2 ALA 140 HA 0.00 0.44 0.63 -0.75 4.34 4.67 1kmgA2 ALA 140 HB3 -0.19 0.01 -0.07 -0.04 1.41 1.12 1kmgA2 GLY 141 H 0.04 0.16 0.05 -0.55 8.43 8.13 1kmgA2 GLY 141 HA2 0.06 -0.00 0.17 -0.51 4.01 3.72 1kmgA2 GLY 141 HA3 0.08 0.15 0.76 -0.51 4.01 4.48 1kmgA2 SER 142 H 0.08 0.11 0.12 -0.55 8.46 8.23 1kmgA2 SER 142 HA 0.08 0.12 0.36 -0.75 4.49 4.29 1kmgA2 SER 142 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 1kmgA2 SER 142 HB3 0.03 0.05 0.07 -0.04 3.93 4.03 1kmgA2 ARG 143 H -0.04 0.15 0.16 -0.55 8.46 8.17 1kmgA2 ARG 143 HA -0.33 0.15 0.58 -0.75 4.34 3.99 1kmgA2 ARG 143 HB2 -0.13 0.04 0.01 -0.04 1.90 1.78 1kmgA2 ARG 143 HB3 -0.22 0.01 -0.07 -0.04 1.80 1.48 1kmgA2 ARG 143 HG2 -0.26 0.00 -0.27 -0.04 1.67 1.10 1kmgA2 ARG 143 HG3 -0.12 -0.00 -0.04 -0.04 1.67 1.48 1kmgA2 ARG 143 HD2 -0.33 -0.00 -0.07 -0.04 3.22 2.78 1kmgA2 ARG 143 HD3 -0.57 -0.04 -0.12 -0.04 3.22 2.45 1kmgA2 LEU 144 H -0.19 0.37 0.14 -0.55 8.37 8.15 1kmgA2 LEU 144 HA -0.07 0.10 0.85 -0.75 4.35 4.48 1kmgA2 LEU 144 HB2 -0.10 -0.04 0.13 -0.04 1.64 1.59 1kmgA2 LEU 144 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.55 1kmgA2 LEU 144 HG -0.08 0.00 -0.22 -0.04 1.64 1.30 1kmgA2 LEU 144 HD13 -0.04 0.02 -0.46 -0.04 0.93 0.41 1kmgA2 LEU 144 HD23 -0.02 0.02 -0.23 -0.04 0.89 0.63 1kmgA2 ALA 145 H -0.11 0.18 0.14 -0.55 8.40 8.07 1kmgA2 ALA 145 HA -0.07 0.28 0.44 -0.75 4.34 4.23 1kmgA2 ALA 145 HB3 -0.06 0.07 -0.36 -0.04 1.41 1.02 1kmgA2 CYS 146 H -0.08 0.25 -0.03 -0.55 8.50 8.09 1kmgA2 CYS 146 HA -0.13 0.31 0.43 -0.75 4.58 4.44 1kmgA2 CYS 146 HB2 -0.11 0.13 0.13 -0.04 2.97 3.07 1kmgA2 CYS 146 HB3 -0.14 0.03 -0.08 -0.04 2.97 2.74 1kmgA2 GLY 147 H -0.09 0.44 0.14 -0.55 8.43 8.37 1kmgA2 GLY 147 HA2 -0.05 0.00 0.47 -0.51 4.01 3.91 1kmgA2 GLY 147 HA3 -0.06 0.27 0.36 -0.51 4.01 4.07 1kmgA2 VAL 148 H -0.05 0.11 0.16 -0.55 8.24 7.91 1kmgA2 VAL 148 HA -0.07 0.31 0.72 -0.75 4.13 4.34 1kmgA2 VAL 148 HB -0.04 -0.08 0.08 -0.04 2.12 2.04 1kmgA2 VAL 148 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.67 1kmgA2 VAL 148 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 1kmgA2 ILE 149 H -0.10 0.71 0.40 -0.55 8.25 8.70 1kmgA2 ILE 149 HA -0.09 0.15 0.97 -0.75 4.18 4.46 1kmgA2 ILE 149 HB -0.18 -0.02 -0.03 -0.04 1.89 1.63 1kmgA2 ILE 149 HG12 -0.41 0.01 -0.24 -0.04 1.49 0.80 1kmgA2 ILE 149 HG13 -0.15 -0.05 -0.29 -0.04 1.21 0.68 1kmgA2 ILE 149 HG23 -0.25 0.03 0.05 -0.04 0.93 0.71 1kmgA2 ILE 149 HD13 -0.40 -0.01 -0.20 -0.04 0.88 0.23 1kmgA2 GLY 150 H -0.05 0.56 0.38 -0.55 8.43 8.77 1kmgA2 GLY 150 HA2 0.00 0.02 0.42 -0.51 4.01 3.94 1kmgA2 GLY 150 HA3 -0.02 0.14 0.76 -0.51 4.01 4.38 1kmgA2 ILE 151 H -0.02 0.55 0.38 -0.55 8.25 8.61 1kmgA2 ILE 151 HA -0.01 0.18 0.28 -0.75 4.18 3.87 1kmgA2 ILE 151 HB -0.01 -0.06 0.21 -0.04 1.89 1.99 1kmgA2 ILE 151 HG12 -0.03 0.13 0.09 -0.04 1.49 1.64 1kmgA2 ILE 151 HG13 -0.02 -0.02 0.05 -0.04 1.21 1.18 1kmgA2 ILE 151 HG23 -0.01 0.01 0.08 -0.04 0.93 0.97 1kmgA2 ILE 151 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 1kmgA2 ALA 152 H 0.01 0.74 0.15 -0.55 8.40 8.75 1kmgA2 ALA 152 HA 0.01 0.04 0.35 -0.75 4.34 4.00 1kmgA2 ALA 152 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1kmgA2 GLN 153 H 0.02 0.41 0.10 -0.55 8.47 8.46 1kmgA2 GLN 153 HA 0.02 0.22 0.26 -0.75 4.36 4.11 1kmgA2 GLN 153 HB2 0.02 -0.01 0.13 -0.04 2.15 2.25 1kmgA2 GLN 153 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1kmgA2 GLN 153 HG2 0.01 0.08 0.12 -0.04 2.40 2.57 1kmgA2 GLN 153 HG3 0.01 -0.03 -0.14 -0.04 2.39 2.19 1kmgA2 GLN 153 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 1kmgA2 GLN 153 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64