============================================================================= 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 -8.402 -0.886 4.047 -99.200 -91.000 TRP 32 1.040 -12.760 7.460 4.445 -99.200 -91.000 TRP6 32 1.020 -14.696 6.048 4.478 -99.200 -91.000 HIS 43 0.900 4.980 9.763 -4.948 -99.200 -91.000 PHE 45 1.000 -0.967 4.556 -0.460 -99.200 -91.000 HIS 46 0.900 3.843 -0.872 -4.140 -99.200 -91.000 HIS 48 0.900 6.783 -3.298 1.493 -99.200 -91.000 HIS 63 0.900 5.257 -4.477 -3.408 -99.200 -91.000 PHE 64 1.000 -0.213 -10.086 3.885 -99.200 -91.000 HIS 71 0.900 3.284 -4.533 -8.533 -99.200 -91.000 HIS 80 0.900 3.778 -8.915 -5.251 -99.200 -91.000 HIS 110 0.900 -6.210 -13.652 2.272 -99.200 -91.000 HIS 120 0.900 6.714 1.397 -1.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kmgA29 ALA 1 HA 0.02 -0.14 0.30 -0.75 4.34 3.76 1kmgA29 ALA 1 HB3 0.02 -0.05 0.12 -0.04 1.41 1.45 1kmgA29 THR 2 H 0.02 0.53 0.26 -0.55 8.28 8.53 1kmgA29 THR 2 HA 0.01 -0.05 0.51 -0.75 4.39 4.11 1kmgA29 THR 2 HB 0.02 0.01 -0.09 -0.04 4.32 4.22 1kmgA29 THR 2 HG23 0.01 -0.01 0.13 -0.04 1.22 1.30 1kmgA29 LYS 3 H 0.01 0.00 0.15 -0.55 8.42 8.02 1kmgA29 LYS 3 HA -0.02 0.27 0.99 -0.75 4.32 4.81 1kmgA29 LYS 3 HB2 0.01 -0.01 0.08 -0.04 1.87 1.92 1kmgA29 LYS 3 HB3 0.01 -0.08 0.04 -0.04 1.79 1.71 1kmgA29 LYS 3 HG2 -0.02 -0.10 -0.18 -0.04 1.46 1.13 1kmgA29 LYS 3 HG3 -0.06 0.21 0.14 -0.04 1.46 1.70 1kmgA29 LYS 3 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1kmgA29 LYS 3 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 1kmgA29 LYS 3 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 1kmgA29 LYS 3 HE3 0.07 -0.03 -0.02 -0.04 2.99 2.97 1kmgA29 ALA 4 H -0.02 0.74 0.34 -0.55 8.40 8.92 1kmgA29 ALA 4 HA -0.04 0.08 0.22 -0.75 4.34 3.85 1kmgA29 ALA 4 HB3 -0.08 0.00 -0.03 -0.04 1.41 1.27 1kmgA29 VAL 5 H -0.05 0.08 -0.15 -0.55 8.24 7.57 1kmgA29 VAL 5 HA -0.05 0.40 0.96 -0.75 4.13 4.69 1kmgA29 VAL 5 HB -0.03 0.08 0.02 -0.04 2.12 2.15 1kmgA29 VAL 5 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1kmgA29 VAL 5 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 1kmgA29 ALA 6 H -0.05 0.69 0.15 -0.55 8.40 8.64 1kmgA29 ALA 6 HA -0.08 0.31 0.43 -0.75 4.34 4.25 1kmgA29 ALA 6 HB3 -0.11 0.01 -0.06 -0.04 1.41 1.21 1kmgA29 VAL 7 H -0.04 0.20 -0.00 -0.55 8.24 7.85 1kmgA29 VAL 7 HA -0.01 0.15 0.92 -0.75 4.13 4.44 1kmgA29 VAL 7 HB -0.02 -0.03 0.20 -0.04 2.12 2.22 1kmgA29 VAL 7 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.85 1kmgA29 VAL 7 HG23 -0.01 -0.00 0.07 -0.04 0.95 0.97 1kmgA29 LEU 8 H -0.00 0.61 0.17 -0.55 8.37 8.60 1kmgA29 LEU 8 HA -0.06 0.15 0.39 -0.75 4.35 4.08 1kmgA29 LEU 8 HB2 -0.00 -0.07 -0.12 -0.04 1.64 1.41 1kmgA29 LEU 8 HB3 -0.07 -0.05 -0.36 -0.04 1.64 1.12 1kmgA29 LEU 8 HG 0.01 0.10 -0.25 -0.04 1.64 1.46 1kmgA29 LEU 8 HD13 0.01 -0.02 -0.31 -0.04 0.93 0.57 1kmgA29 LEU 8 HD23 -0.08 -0.00 -0.40 -0.04 0.89 0.36 1kmgA29 LYS 9 H -0.06 0.56 0.30 -0.55 8.42 8.67 1kmgA29 LYS 9 HA -0.04 0.32 0.66 -0.75 4.32 4.51 1kmgA29 LYS 9 HB2 -0.03 -0.05 -0.11 -0.04 1.87 1.63 1kmgA29 LYS 9 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.73 1kmgA29 LYS 9 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 1kmgA29 LYS 9 HG3 -0.02 -0.09 -0.03 -0.04 1.46 1.28 1kmgA29 LYS 9 HD2 -0.04 0.08 -0.60 -0.04 1.69 1.10 1kmgA29 LYS 9 HD3 -0.03 0.21 -0.15 -0.04 1.68 1.68 1kmgA29 LYS 9 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1kmgA29 LYS 9 HE3 -0.02 -0.14 -0.05 -0.04 2.99 2.73 1kmgA29 GLY 10 H -0.06 0.18 0.32 -0.55 8.43 8.33 1kmgA29 GLY 10 HA2 -0.07 0.17 0.35 -0.51 4.01 3.96 1kmgA29 GLY 10 HA3 -0.08 -0.16 0.51 -0.51 4.01 3.77 1kmgA29 ASP 11 H -0.07 0.26 0.40 -0.55 8.40 8.45 1kmgA29 ASP 11 HA -0.04 0.07 0.53 -0.75 4.63 4.43 1kmgA29 ASP 11 HB2 -0.06 0.02 0.18 -0.04 2.71 2.82 1kmgA29 ASP 11 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.63 1kmgA29 GLY 12 H -0.05 0.42 0.37 -0.55 8.43 8.61 1kmgA29 GLY 12 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 1kmgA29 GLY 12 HA3 -0.04 -0.08 0.41 -0.51 4.01 3.80 1kmgA29 PRO 13 HA -0.02 0.11 0.44 -0.51 4.44 4.46 1kmgA29 PRO 13 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 1kmgA29 PRO 13 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1kmgA29 PRO 13 HG2 -0.03 0.12 0.07 -0.04 2.03 2.15 1kmgA29 PRO 13 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.05 1kmgA29 PRO 13 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1kmgA29 PRO 13 HD3 -0.02 0.10 0.20 -0.04 3.65 3.88 1kmgA29 VAL 14 H -0.04 -0.06 -0.24 -0.55 8.24 7.35 1kmgA29 VAL 14 HA -0.03 0.14 0.37 -0.75 4.13 3.85 1kmgA29 VAL 14 HB -0.06 -0.09 -0.21 -0.04 2.12 1.72 1kmgA29 VAL 14 HG13 -0.04 0.01 -0.28 -0.04 0.97 0.62 1kmgA29 VAL 14 HG23 -0.07 -0.00 -0.22 -0.04 0.95 0.62 1kmgA29 GLN 15 H -0.01 0.63 0.30 -0.55 8.47 8.84 1kmgA29 GLN 15 HA -0.02 0.25 0.85 -0.75 4.36 4.69 1kmgA29 GLN 15 HB2 -0.01 -0.08 0.09 -0.04 2.15 2.12 1kmgA29 GLN 15 HB3 -0.01 0.21 -0.13 -0.04 2.02 2.05 1kmgA29 GLN 15 HG2 -0.01 0.05 0.06 -0.04 2.40 2.46 1kmgA29 GLN 15 HG3 -0.00 -0.12 0.02 -0.04 2.39 2.25 1kmgA29 GLN 15 HE21 -0.01 0.67 0.06 -0.04 6.97 7.64 1kmgA29 GLN 15 HE22 -0.01 -0.13 0.01 -0.04 7.69 7.52 1kmgA29 GLY 16 H 0.00 0.81 0.40 -0.55 8.43 9.10 1kmgA29 GLY 16 HA2 0.03 0.17 0.73 -0.51 4.01 4.43 1kmgA29 GLY 16 HA3 0.04 -0.08 0.39 -0.51 4.01 3.85 1kmgA29 ILE 17 H 0.05 0.33 0.20 -0.55 8.25 8.28 1kmgA29 ILE 17 HA 0.02 0.18 0.92 -0.75 4.18 4.55 1kmgA29 ILE 17 HB 0.05 -0.01 0.10 -0.04 1.89 2.00 1kmgA29 ILE 17 HG12 0.02 0.01 -0.03 -0.04 1.49 1.46 1kmgA29 ILE 17 HG13 0.02 0.11 -0.06 -0.04 1.21 1.23 1kmgA29 ILE 17 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1kmgA29 ILE 17 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1kmgA29 ILE 18 H 0.02 0.65 0.22 -0.55 8.25 8.60 1kmgA29 ILE 18 HA 0.06 0.17 0.80 -0.75 4.18 4.45 1kmgA29 ILE 18 HB -0.01 -0.12 0.07 -0.04 1.89 1.78 1kmgA29 ILE 18 HG12 0.10 0.03 -0.12 -0.04 1.49 1.46 1kmgA29 ILE 18 HG13 0.11 0.00 -0.13 -0.04 1.21 1.15 1kmgA29 ILE 18 HG23 0.11 0.00 -0.31 -0.04 0.93 0.69 1kmgA29 ILE 18 HD13 0.25 0.00 -0.20 -0.04 0.88 0.89 1kmgA29 ASN 19 H -0.09 0.83 0.35 -0.55 8.53 9.07 1kmgA29 ASN 19 HA -0.12 0.20 0.88 -0.75 4.76 4.97 1kmgA29 ASN 19 HB2 -0.44 0.07 0.19 -0.04 2.88 2.67 1kmgA29 ASN 19 HB3 -0.38 0.00 0.01 -0.04 2.79 2.38 1kmgA29 ASN 19 HD21 0.14 0.02 -0.20 -0.04 7.03 6.95 1kmgA29 ASN 19 HD22 0.11 -0.02 -0.13 -0.04 7.74 7.67 1kmgA29 PHE 20 H -0.06 0.75 0.29 -0.55 8.34 8.77 1kmgA29 PHE 20 HA -0.38 0.29 0.95 -0.75 4.62 4.72 1kmgA29 PHE 20 HB2 -0.14 -0.05 0.00 -0.04 3.15 2.92 1kmgA29 PHE 20 HB3 -0.14 -0.01 -0.09 -0.04 3.06 2.78 1kmgA29 PHE 20 HD2 -0.10 -0.02 -0.19 -0.04 7.28 6.94 1kmgA29 PHE 20 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.18 1kmgA29 PHE 20 HZ 0.01 -0.00 -0.16 -0.04 7.32 7.12 1kmgA29 GLU 21 H -0.47 0.75 0.37 -0.55 8.60 8.71 1kmgA29 GLU 21 HA -0.09 0.24 0.80 -0.75 4.29 4.48 1kmgA29 GLU 21 HB2 -0.27 -0.02 0.03 -0.04 2.09 1.79 1kmgA29 GLU 21 HB3 -0.02 0.00 -0.00 -0.04 1.99 1.93 1kmgA29 GLU 21 HG2 -0.07 0.03 0.07 -0.04 2.34 2.33 1kmgA29 GLU 21 HG3 -0.44 -0.06 -0.40 -0.04 2.34 1.39 1kmgA29 GLN 22 H -0.02 0.53 0.19 -0.55 8.47 8.62 1kmgA29 GLN 22 HA -0.02 0.02 0.37 -0.75 4.36 3.98 1kmgA29 GLN 22 HB2 -0.07 -0.04 -0.11 -0.04 2.15 1.89 1kmgA29 GLN 22 HB3 -0.01 0.15 -0.06 -0.04 2.02 2.07 1kmgA29 GLN 22 HG2 -0.00 -0.22 -0.16 -0.04 2.40 1.97 1kmgA29 GLN 22 HG3 -0.03 0.24 -0.20 -0.04 2.39 2.35 1kmgA29 GLN 22 HE21 0.01 0.63 -0.66 -0.04 6.97 6.92 1kmgA29 GLN 22 HE22 0.02 0.27 -0.78 -0.04 7.69 7.16 1kmgA29 LYS 23 H 0.01 0.08 0.10 -0.55 8.42 8.05 1kmgA29 LYS 23 HA 0.02 0.06 0.52 -0.75 4.32 4.18 1kmgA29 LYS 23 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 1kmgA29 LYS 23 HB3 0.02 -0.07 0.13 -0.04 1.79 1.83 1kmgA29 LYS 23 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 1kmgA29 LYS 23 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 1kmgA29 LYS 23 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1kmgA29 LYS 23 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1kmgA29 LYS 23 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1kmgA29 LYS 23 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1kmgA29 GLU 24 H 0.01 -0.09 -0.10 -0.55 8.60 7.87 1kmgA29 GLU 24 HA 0.01 0.07 0.14 -0.75 4.29 3.76 1kmgA29 GLU 24 HB2 0.01 -0.03 -0.24 -0.04 2.09 1.79 1kmgA29 GLU 24 HB3 0.01 -0.04 -0.12 -0.04 1.99 1.80 1kmgA29 GLU 24 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 1kmgA29 GLU 24 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 1kmgA29 SER 25 H 0.02 0.04 0.03 -0.55 8.46 8.00 1kmgA29 SER 25 HA 0.02 0.21 0.64 -0.75 4.49 4.61 1kmgA29 SER 25 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1kmgA29 SER 25 HB3 0.02 0.07 0.09 -0.04 3.93 4.06 1kmgA29 ASN 26 H 0.02 0.12 0.05 -0.55 8.53 8.18 1kmgA29 ASN 26 HA 0.03 0.09 0.75 -0.75 4.76 4.88 1kmgA29 ASN 26 HB2 0.02 -0.03 0.16 -0.04 2.88 3.00 1kmgA29 ASN 26 HB3 0.03 0.12 0.02 -0.04 2.79 2.93 1kmgA29 ASN 26 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.91 1kmgA29 ASN 26 HD22 0.04 0.01 -0.10 -0.04 7.74 7.65 1kmgA29 GLY 27 H 0.01 0.24 -0.04 -0.55 8.43 8.09 1kmgA29 GLY 27 HA2 0.01 0.13 0.42 -0.51 4.01 4.05 1kmgA29 GLY 27 HA3 0.00 -0.02 0.30 -0.51 4.01 3.78 1kmgA29 PRO 28 HA -0.02 0.24 0.77 -0.51 4.44 4.92 1kmgA29 PRO 28 HB2 -0.01 0.06 -0.05 -0.04 2.28 2.24 1kmgA29 PRO 28 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 1kmgA29 PRO 28 HG2 -0.00 -0.00 0.15 -0.04 2.03 2.13 1kmgA29 PRO 28 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1kmgA29 PRO 28 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 1kmgA29 PRO 28 HD3 0.00 0.13 0.16 -0.04 3.65 3.90 1kmgA29 VAL 29 H -0.07 0.59 0.32 -0.55 8.24 8.53 1kmgA29 VAL 29 HA -0.13 0.08 0.49 -0.75 4.13 3.81 1kmgA29 VAL 29 HB -0.30 -0.04 -0.04 -0.04 2.12 1.69 1kmgA29 VAL 29 HG13 -0.73 0.01 -0.27 -0.04 0.97 -0.06 1kmgA29 VAL 29 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.68 1kmgA29 LYS 30 H -0.25 0.69 0.39 -0.55 8.42 8.69 1kmgA29 LYS 30 HA -0.03 0.14 0.89 -0.75 4.32 4.56 1kmgA29 LYS 30 HB2 -0.19 -0.09 0.24 -0.04 1.87 1.79 1kmgA29 LYS 30 HB3 0.35 -0.01 0.06 -0.04 1.79 2.15 1kmgA29 LYS 30 HG2 -0.00 0.07 0.09 -0.04 1.46 1.58 1kmgA29 LYS 30 HG3 0.16 -0.09 -0.02 -0.04 1.46 1.48 1kmgA29 LYS 30 HD2 0.11 -0.06 -0.02 -0.04 1.69 1.68 1kmgA29 LYS 30 HD3 0.18 -0.01 -0.00 -0.04 1.68 1.80 1kmgA29 LYS 30 HE2 0.01 0.08 -0.30 -0.04 2.99 2.75 1kmgA29 LYS 30 HE3 0.02 0.12 -0.07 -0.04 2.99 3.02 1kmgA29 VAL 31 H -0.08 0.69 0.36 -0.55 8.24 8.66 1kmgA29 VAL 31 HA -0.31 0.21 1.01 -0.75 4.13 4.28 1kmgA29 VAL 31 HB -0.05 -0.10 0.18 -0.04 2.12 2.10 1kmgA29 VAL 31 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.91 1kmgA29 VAL 31 HG23 -0.63 0.02 -0.26 -0.04 0.95 0.03 1kmgA29 TRP 32 H -0.35 0.74 0.36 -0.55 7.97 8.17 1kmgA29 TRP 32 HA -0.00 0.21 0.83 -0.75 4.62 4.91 1kmgA29 TRP 32 HB2 0.00 0.02 0.14 -0.04 3.23 3.35 1kmgA29 TRP 32 HB3 -0.01 0.02 0.02 -0.04 3.23 3.22 1kmgA29 TRP 32 HD1 0.02 -0.00 -0.18 -0.04 7.22 7.02 1kmgA29 TRP 32 HE1 0.02 -0.03 -0.04 -0.04 10.20 10.11 1kmgA29 TRP 32 HE3 -0.02 0.00 -0.23 -0.04 7.59 7.29 1kmgA29 TRP 32 HZ2 0.01 -0.01 -0.08 -0.04 7.44 7.32 1kmgA29 TRP 32 HZ3 -0.02 -0.00 -0.06 -0.04 7.13 7.01 1kmgA29 TRP 32 HH2 -0.00 -0.02 -0.07 -0.04 7.19 7.07 1kmgA29 GLY 33 H 0.18 0.78 0.44 -0.55 8.43 9.28 1kmgA29 GLY 33 HA2 0.19 0.08 0.53 -0.51 4.01 4.29 1kmgA29 GLY 33 HA3 0.11 -0.01 0.54 -0.51 4.01 4.14 1kmgA29 SER 34 H 0.08 0.36 0.15 -0.55 8.46 8.51 1kmgA29 SER 34 HA 0.04 0.12 0.58 -0.75 4.49 4.48 1kmgA29 SER 34 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 1kmgA29 SER 34 HB3 0.05 0.10 0.06 -0.04 3.93 4.09 1kmgA29 ILE 35 H 0.03 0.23 0.15 -0.55 8.25 8.11 1kmgA29 ILE 35 HA 0.05 0.14 0.97 -0.75 4.18 4.58 1kmgA29 ILE 35 HB 0.11 -0.08 0.08 -0.04 1.89 1.96 1kmgA29 ILE 35 HG12 0.35 0.02 -0.19 -0.04 1.49 1.63 1kmgA29 ILE 35 HG13 0.12 0.04 -0.18 -0.04 1.21 1.14 1kmgA29 ILE 35 HG23 0.08 0.03 -0.24 -0.04 0.93 0.75 1kmgA29 ILE 35 HD13 0.11 -0.01 -0.40 -0.04 0.88 0.54 1kmgA29 LYS 36 H 0.02 0.77 0.43 -0.55 8.42 9.08 1kmgA29 LYS 36 HA -0.00 0.13 0.75 -0.75 4.32 4.45 1kmgA29 LYS 36 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 1kmgA29 LYS 36 HB3 0.01 -0.08 -0.06 -0.04 1.79 1.62 1kmgA29 LYS 36 HG2 0.00 0.12 0.10 -0.04 1.46 1.64 1kmgA29 LYS 36 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 1kmgA29 LYS 36 HD2 0.02 0.06 0.26 -0.04 1.69 1.99 1kmgA29 LYS 36 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1kmgA29 LYS 36 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1kmgA29 LYS 36 HE3 0.02 -0.12 -0.27 -0.04 2.99 2.59 1kmgA29 GLY 37 H -0.01 0.29 0.18 -0.55 8.43 8.33 1kmgA29 GLY 37 HA2 -0.02 0.07 0.26 -0.51 4.01 3.81 1kmgA29 GLY 37 HA3 -0.02 0.10 0.45 -0.51 4.01 4.03 1kmgA29 LEU 38 H -0.06 0.44 0.02 -0.55 8.37 8.23 1kmgA29 LEU 38 HA -0.17 0.01 0.52 -0.75 4.35 3.96 1kmgA29 LEU 38 HB2 -0.17 -0.14 -0.16 -0.04 1.64 1.13 1kmgA29 LEU 38 HB3 -0.74 0.15 -0.01 -0.04 1.64 1.00 1kmgA29 LEU 38 HG -0.09 0.08 -0.14 -0.04 1.64 1.45 1kmgA29 LEU 38 HD13 -0.27 -0.00 -0.16 -0.04 0.93 0.45 1kmgA29 LEU 38 HD23 -0.10 -0.03 -0.24 -0.04 0.89 0.48 1kmgA29 THR 39 H -0.10 0.10 0.09 -0.55 8.28 7.82 1kmgA29 THR 39 HA 0.03 0.07 0.65 -0.75 4.39 4.39 1kmgA29 THR 39 HB 0.11 0.02 0.07 -0.04 4.32 4.48 1kmgA29 THR 39 HG23 0.03 -0.01 0.04 -0.04 1.22 1.25 1kmgA29 GLU 40 H 0.08 0.02 0.04 -0.55 8.60 8.20 1kmgA29 GLU 40 HA 0.10 0.06 0.04 -0.75 4.29 3.74 1kmgA29 GLU 40 HB2 0.05 -0.04 0.04 -0.04 2.09 2.10 1kmgA29 GLU 40 HB3 0.05 0.04 0.17 -0.04 1.99 2.21 1kmgA29 GLU 40 HG2 0.04 0.01 0.07 -0.04 2.34 2.42 1kmgA29 GLU 40 HG3 0.04 -0.05 0.10 -0.04 2.34 2.39 1kmgA29 GLY 41 H 0.07 0.23 0.15 -0.55 8.43 8.34 1kmgA29 GLY 41 HA2 0.02 -0.01 0.35 -0.51 4.01 3.85 1kmgA29 GLY 41 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1kmgA29 LEU 42 H -0.09 0.03 0.19 -0.55 8.37 7.95 1kmgA29 LEU 42 HA -0.03 0.13 0.65 -0.75 4.35 4.35 1kmgA29 LEU 42 HB2 -0.08 -0.04 0.15 -0.04 1.64 1.63 1kmgA29 LEU 42 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 1kmgA29 LEU 42 HG 0.00 0.03 -0.00 -0.04 1.64 1.62 1kmgA29 LEU 42 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.86 1kmgA29 LEU 42 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1kmgA29 HIS 43 H 0.03 0.52 0.31 -0.55 8.41 8.73 1kmgA29 HIS 43 HA 0.06 0.42 0.49 -0.75 4.63 4.85 1kmgA29 HIS 43 HB2 0.10 -0.21 -0.02 -0.04 3.26 3.09 1kmgA29 HIS 43 HB3 0.12 0.09 0.01 -0.04 3.20 3.37 1kmgA29 HIS 43 HD2 0.04 -0.18 -0.30 -0.04 6.97 6.49 1kmgA29 HIS 43 HE1 0.03 -0.23 0.04 -0.04 7.75 7.54 1kmgA29 GLY 44 H 0.04 0.89 0.14 -0.55 8.43 8.97 1kmgA29 GLY 44 HA2 -0.03 -0.03 0.62 -0.51 4.01 4.07 1kmgA29 GLY 44 HA3 -0.26 0.00 0.28 -0.51 4.01 3.53 1kmgA29 PHE 45 H -0.18 0.72 0.36 -0.55 8.34 8.68 1kmgA29 PHE 45 HA -0.02 0.21 0.96 -0.75 4.62 5.02 1kmgA29 PHE 45 HB2 0.02 0.03 -0.22 -0.04 3.15 2.94 1kmgA29 PHE 45 HB3 0.04 -0.08 -0.04 -0.04 3.06 2.93 1kmgA29 PHE 45 HD2 0.05 0.03 -0.17 -0.04 7.28 7.15 1kmgA29 PHE 45 HE2 0.02 -0.02 -0.19 -0.04 7.38 7.16 1kmgA29 PHE 45 HZ 0.01 -0.03 -0.23 -0.04 7.32 7.03 1kmgA29 HIS 46 H -0.11 0.68 0.28 -0.55 8.41 8.71 1kmgA29 HIS 46 HA -0.03 0.09 0.85 -0.75 4.63 4.79 1kmgA29 HIS 46 HB2 0.22 -0.03 -0.06 -0.04 3.26 3.36 1kmgA29 HIS 46 HB3 -0.63 0.13 -0.02 -0.04 3.20 2.64 1kmgA29 HIS 46 HD2 0.01 0.08 -0.12 -0.04 6.97 6.90 1kmgA29 HIS 46 HE1 -0.21 -0.09 -0.10 -0.04 7.75 7.31 1kmgA29 VAL 47 H 0.09 0.77 0.19 -0.55 8.24 8.74 1kmgA29 VAL 47 HA 0.05 0.10 1.05 -0.75 4.13 4.58 1kmgA29 VAL 47 HB 0.01 -0.12 -0.08 -0.04 2.12 1.88 1kmgA29 VAL 47 HG13 0.10 -0.02 0.00 -0.04 0.97 1.01 1kmgA29 VAL 47 HG23 -0.10 0.03 -0.37 -0.04 0.95 0.47 1kmgA29 HIS 48 H 0.18 0.61 0.21 -0.55 8.41 8.87 1kmgA29 HIS 48 HA 0.13 -0.01 0.63 -0.75 4.63 4.63 1kmgA29 HIS 48 HB2 0.00 0.06 0.06 -0.04 3.26 3.34 1kmgA29 HIS 48 HB3 0.04 0.03 0.14 -0.04 3.20 3.37 1kmgA29 HIS 48 HD2 0.14 0.03 -0.29 -0.04 6.97 6.80 1kmgA29 HIS 48 HE1 0.21 -0.06 -0.11 -0.04 7.75 7.75 1kmgA29 GLU 49 H 0.16 0.33 0.11 -0.55 8.60 8.65 1kmgA29 GLU 49 HA -0.05 0.20 0.64 -0.75 4.29 4.32 1kmgA29 GLU 49 HB2 0.07 -0.02 0.11 -0.04 2.09 2.20 1kmgA29 GLU 49 HB3 0.16 0.03 0.09 -0.04 1.99 2.23 1kmgA29 GLU 49 HG2 0.11 0.10 -0.12 -0.04 2.34 2.39 1kmgA29 GLU 49 HG3 0.10 -0.00 -0.10 -0.04 2.34 2.30 1kmgA29 GLU 50 H 0.02 0.07 -0.02 -0.55 8.60 8.13 1kmgA29 GLU 50 HA -0.01 -0.08 0.32 -0.75 4.29 3.76 1kmgA29 GLU 50 HB2 -0.01 0.05 -0.32 -0.04 2.09 1.77 1kmgA29 GLU 50 HB3 -0.04 0.09 0.03 -0.04 1.99 2.03 1kmgA29 GLU 50 HG2 0.00 0.01 -0.18 -0.04 2.34 2.13 1kmgA29 GLU 50 HG3 -0.03 -0.13 -0.10 -0.04 2.34 2.04 1kmgA29 GLU 51 H -0.03 -0.01 -0.01 -0.55 8.60 8.01 1kmgA29 GLU 51 HA -0.08 0.42 0.50 -0.75 4.29 4.39 1kmgA29 GLU 51 HB2 -0.04 0.00 0.04 -0.04 2.09 2.06 1kmgA29 GLU 51 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 1kmgA29 GLU 51 HG2 -0.03 -0.08 0.10 -0.04 2.34 2.29 1kmgA29 GLU 51 HG3 -0.06 0.23 0.15 -0.04 2.34 2.62 1kmgA29 ASP 52 H -0.04 0.20 0.04 -0.55 8.40 8.06 1kmgA29 ASP 52 HA -0.04 0.08 0.30 -0.75 4.63 4.21 1kmgA29 ASP 52 HB2 -0.04 0.04 0.06 -0.04 2.71 2.73 1kmgA29 ASP 52 HB3 -0.03 0.01 0.20 -0.04 2.70 2.84 1kmgA29 ASN 53 H -0.03 0.34 0.30 -0.55 8.53 8.58 1kmgA29 ASN 53 HA -0.02 0.15 0.69 -0.75 4.76 4.82 1kmgA29 ASN 53 HB2 -0.02 -0.01 -0.07 -0.04 2.88 2.74 1kmgA29 ASN 53 HB3 -0.02 0.09 -0.14 -0.04 2.79 2.68 1kmgA29 ASN 53 HD21 -0.03 -0.00 -0.11 -0.04 7.03 6.85 1kmgA29 ASN 53 HD22 -0.03 -0.05 -0.14 -0.04 7.74 7.48 1kmgA29 THR 54 H -0.03 0.30 0.23 -0.55 8.28 8.23 1kmgA29 THR 54 HA -0.03 0.15 0.26 -0.75 4.39 4.02 1kmgA29 THR 54 HB -0.02 0.27 0.13 -0.04 4.32 4.65 1kmgA29 THR 54 HG23 -0.03 0.01 -0.34 -0.04 1.22 0.82 1kmgA29 ALA 55 H -0.03 0.15 0.18 -0.55 8.40 8.15 1kmgA29 ALA 55 HA -0.05 0.10 0.81 -0.75 4.34 4.45 1kmgA29 ALA 55 HB3 -0.04 0.03 0.18 -0.04 1.41 1.54 1kmgA29 GLY 56 H -0.04 -0.01 -0.01 -0.55 8.43 7.83 1kmgA29 GLY 56 HA2 -0.05 0.17 0.22 -0.51 4.01 3.84 1kmgA29 GLY 56 HA3 -0.04 0.07 0.30 -0.51 4.01 3.84 1kmgA29 CYS 57 H -0.06 0.64 0.09 -0.55 8.50 8.62 1kmgA29 CYS 57 HA -0.06 -0.02 0.19 -0.75 4.58 3.94 1kmgA29 CYS 57 HB2 -0.10 0.01 0.07 -0.04 2.97 2.91 1kmgA29 CYS 57 HB3 -0.10 -0.11 0.00 -0.04 2.97 2.72 1kmgA29 THR 58 H -0.03 0.11 0.04 -0.55 8.28 7.85 1kmgA29 THR 58 HA -0.03 0.23 0.11 -0.75 4.39 3.94 1kmgA29 THR 58 HB -0.01 -0.03 -0.05 -0.04 4.32 4.18 1kmgA29 THR 58 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1kmgA29 SER 59 H -0.02 -0.02 -0.34 -0.55 8.46 7.53 1kmgA29 SER 59 HA 0.00 0.17 0.44 -0.75 4.49 4.35 1kmgA29 SER 59 HB2 -0.01 -0.10 -0.22 -0.04 3.95 3.59 1kmgA29 SER 59 HB3 0.01 0.01 -0.06 -0.04 3.93 3.84 1kmgA29 ALA 60 H -0.01 0.11 -0.02 -0.55 8.40 7.93 1kmgA29 ALA 60 HA 0.05 -0.03 -0.24 -0.75 4.34 3.37 1kmgA29 ALA 60 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.33 1kmgA29 GLY 61 H 0.07 0.45 0.06 -0.55 8.43 8.47 1kmgA29 GLY 61 HA2 0.06 -0.01 0.30 -0.51 4.01 3.85 1kmgA29 GLY 61 HA3 0.08 0.04 0.35 -0.51 4.01 3.97 1kmgA29 PRO 62 HA -0.17 0.09 0.62 -0.51 4.44 4.47 1kmgA29 PRO 62 HB2 -0.26 0.05 0.08 -0.04 2.28 2.10 1kmgA29 PRO 62 HB3 -0.17 0.02 0.10 -0.04 2.02 1.93 1kmgA29 PRO 62 HG2 -0.03 -0.10 0.02 -0.04 2.03 1.88 1kmgA29 PRO 62 HG3 -0.04 0.12 0.06 -0.04 2.03 2.14 1kmgA29 PRO 62 HD2 0.03 0.10 0.23 -0.04 3.68 4.00 1kmgA29 PRO 62 HD3 0.00 0.11 0.16 -0.04 3.65 3.89 1kmgA29 HIS 63 H -0.52 0.11 0.05 -0.55 8.41 7.51 1kmgA29 HIS 63 HA -0.50 0.14 0.23 -0.75 4.63 3.75 1kmgA29 HIS 63 HB2 -0.51 -0.04 0.06 -0.04 3.26 2.73 1kmgA29 HIS 63 HB3 -0.14 0.23 -0.08 -0.04 3.20 3.16 1kmgA29 HIS 63 HD2 -0.76 0.05 -0.21 -0.04 6.97 6.01 1kmgA29 HIS 63 HE1 -0.81 -0.17 -0.25 -0.04 7.75 6.48 1kmgA29 PHE 64 H 0.06 0.55 0.10 -0.55 8.34 8.50 1kmgA29 PHE 64 HA -0.01 -0.03 0.11 -0.75 4.62 3.95 1kmgA29 PHE 64 HB2 -0.01 0.25 -0.40 -0.04 3.15 2.95 1kmgA29 PHE 64 HB3 0.00 0.03 -0.14 -0.04 3.06 2.91 1kmgA29 PHE 64 HD2 -0.02 -0.06 -0.19 -0.04 7.28 6.97 1kmgA29 PHE 64 HE2 -0.09 0.00 -0.17 -0.04 7.38 7.09 1kmgA29 PHE 64 HZ -0.08 0.13 -0.06 -0.04 7.32 7.28 1kmgA29 ASN 65 H 0.03 0.06 -0.30 -0.55 8.53 7.78 1kmgA29 ASN 65 HA 0.01 0.12 0.59 -0.75 4.76 4.72 1kmgA29 ASN 65 HB2 0.02 -0.04 -0.08 -0.04 2.88 2.73 1kmgA29 ASN 65 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1kmgA29 ASN 65 HD21 0.13 0.04 0.03 -0.04 7.03 7.19 1kmgA29 ASN 65 HD22 0.13 0.28 0.07 -0.04 7.74 8.18 1kmgA29 PRO 66 HA -0.09 0.12 0.37 -0.51 4.44 4.33 1kmgA29 PRO 66 HB2 -0.06 0.01 -0.02 -0.04 2.28 2.17 1kmgA29 PRO 66 HB3 -0.18 0.10 0.07 -0.04 2.02 1.97 1kmgA29 PRO 66 HG2 -0.07 -0.11 0.08 -0.04 2.03 1.89 1kmgA29 PRO 66 HG3 -0.11 0.10 0.09 -0.04 2.03 2.07 1kmgA29 PRO 66 HD2 -0.08 -0.05 0.27 -0.04 3.68 3.78 1kmgA29 PRO 66 HD3 -0.32 0.39 0.25 -0.04 3.65 3.93 1kmgA29 LEU 67 H -0.03 -0.02 -0.30 -0.55 8.37 7.48 1kmgA29 LEU 67 HA -0.01 0.16 0.43 -0.75 4.35 4.19 1kmgA29 LEU 67 HB2 -0.01 0.11 -0.25 -0.04 1.64 1.44 1kmgA29 LEU 67 HB3 -0.02 -0.13 0.07 -0.04 1.64 1.52 1kmgA29 LEU 67 HG -0.00 0.06 0.09 -0.04 1.64 1.74 1kmgA29 LEU 67 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1kmgA29 LEU 67 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1kmgA29 SER 68 H -0.02 0.15 0.03 -0.55 8.46 8.07 1kmgA29 SER 68 HA 0.01 0.25 0.77 -0.75 4.49 4.76 1kmgA29 SER 68 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 1kmgA29 SER 68 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 1kmgA29 ARG 69 H 0.00 0.03 -0.02 -0.55 8.46 7.92 1kmgA29 ARG 69 HA -0.10 0.14 0.79 -0.75 4.34 4.42 1kmgA29 ARG 69 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.93 1kmgA29 ARG 69 HB3 -0.29 0.11 0.03 -0.04 1.80 1.61 1kmgA29 ARG 69 HG2 -0.06 -0.06 0.08 -0.04 1.67 1.59 1kmgA29 ARG 69 HG3 -0.07 -0.06 0.18 -0.04 1.67 1.68 1kmgA29 ARG 69 HD2 -0.14 0.27 0.14 -0.04 3.22 3.44 1kmgA29 ARG 69 HD3 -0.10 -0.03 0.14 -0.04 3.22 3.19 1kmgA29 LYS 70 H -0.30 0.19 0.10 -0.55 8.42 7.87 1kmgA29 LYS 70 HA -0.12 0.27 0.69 -0.75 4.32 4.40 1kmgA29 LYS 70 HB2 -0.11 -0.03 -0.02 -0.04 1.87 1.67 1kmgA29 LYS 70 HB3 -0.05 -0.01 0.03 -0.04 1.79 1.72 1kmgA29 LYS 70 HG2 -0.05 0.07 -0.29 -0.04 1.46 1.15 1kmgA29 LYS 70 HG3 -0.08 -0.03 -0.09 -0.04 1.46 1.22 1kmgA29 LYS 70 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1kmgA29 LYS 70 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.53 1kmgA29 LYS 70 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.88 1kmgA29 LYS 70 HE3 -0.03 0.06 -0.02 -0.04 2.99 2.96 1kmgA29 HIS 71 H 0.10 0.59 0.20 -0.55 8.41 8.75 1kmgA29 HIS 71 HA -0.02 -0.01 0.53 -0.75 4.63 4.38 1kmgA29 HIS 71 HB2 0.20 0.11 -0.29 -0.04 3.26 3.23 1kmgA29 HIS 71 HB3 0.05 -0.15 -0.05 -0.04 3.20 3.01 1kmgA29 HIS 71 HD2 0.05 -0.27 -0.16 -0.04 6.97 6.54 1kmgA29 HIS 71 HE1 -0.13 -0.01 0.06 -0.04 7.75 7.63 1kmgA29 GLY 72 H -1.11 0.34 0.18 -0.55 8.43 7.29 1kmgA29 GLY 72 HA2 -0.09 -0.12 0.09 -0.51 4.01 3.38 1kmgA29 GLY 72 HA3 -0.15 0.35 0.11 -0.51 4.01 3.81 1kmgA29 GLY 73 H -0.04 0.05 -0.08 -0.55 8.43 7.81 1kmgA29 GLY 73 HA2 0.01 0.06 0.69 -0.51 4.01 4.26 1kmgA29 GLY 73 HA3 0.03 -0.08 0.40 -0.51 4.01 3.84 1kmgA29 PRO 74 HA 0.01 0.20 0.69 -0.51 4.44 4.83 1kmgA29 PRO 74 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 1kmgA29 PRO 74 HB3 0.02 0.03 0.16 -0.04 2.02 2.20 1kmgA29 PRO 74 HG2 0.02 -0.04 0.18 -0.04 2.03 2.14 1kmgA29 PRO 74 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 1kmgA29 PRO 74 HD2 0.04 -0.04 0.32 -0.04 3.68 3.97 1kmgA29 PRO 74 HD3 0.05 0.13 0.30 -0.04 3.65 4.10 1kmgA29 LYS 75 H 0.01 0.01 0.02 -0.55 8.42 7.92 1kmgA29 LYS 75 HA 0.00 0.06 0.27 -0.75 4.32 3.90 1kmgA29 LYS 75 HB2 0.01 -0.04 0.13 -0.04 1.87 1.93 1kmgA29 LYS 75 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 1kmgA29 LYS 75 HG2 0.01 0.03 -0.14 -0.04 1.46 1.32 1kmgA29 LYS 75 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 1kmgA29 LYS 75 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 1kmgA29 LYS 75 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1kmgA29 LYS 75 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1kmgA29 LYS 75 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1kmgA29 ASP 76 H -0.01 -0.18 -0.33 -0.55 8.40 7.34 1kmgA29 ASP 76 HA -0.01 0.01 0.38 -0.75 4.63 4.25 1kmgA29 ASP 76 HB2 -0.02 -0.22 0.06 -0.04 2.71 2.49 1kmgA29 ASP 76 HB3 -0.05 0.40 -0.10 -0.04 2.70 2.91 1kmgA29 GLU 77 H -0.02 -0.06 0.18 -0.55 8.60 8.16 1kmgA29 GLU 77 HA -0.02 0.16 0.69 -0.75 4.29 4.37 1kmgA29 GLU 77 HB2 -0.02 -0.09 0.17 -0.04 2.09 2.11 1kmgA29 GLU 77 HB3 -0.02 0.00 0.03 -0.04 1.99 1.97 1kmgA29 GLU 77 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.30 1kmgA29 GLU 77 HG3 -0.01 0.07 0.05 -0.04 2.34 2.40 1kmgA29 GLU 78 H -0.04 -0.13 0.06 -0.55 8.60 7.93 1kmgA29 GLU 78 HA -0.06 0.14 0.52 -0.75 4.29 4.13 1kmgA29 GLU 78 HB2 -0.05 -0.09 0.06 -0.04 2.09 1.96 1kmgA29 GLU 78 HB3 -0.10 0.18 -0.22 -0.04 1.99 1.81 1kmgA29 GLU 78 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 1kmgA29 GLU 78 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1kmgA29 ARG 79 H -0.13 0.15 0.04 -0.55 8.46 7.96 1kmgA29 ARG 79 HA -0.24 -0.24 0.15 -0.75 4.34 3.25 1kmgA29 ARG 79 HB2 -0.11 0.05 0.14 -0.04 1.90 1.94 1kmgA29 ARG 79 HB3 -0.13 0.23 0.27 -0.04 1.80 2.14 1kmgA29 ARG 79 HG2 -0.04 -0.19 -0.22 -0.04 1.67 1.18 1kmgA29 ARG 79 HG3 -0.01 0.17 -0.10 -0.04 1.67 1.69 1kmgA29 ARG 79 HD2 0.00 -0.19 -0.03 -0.04 3.22 2.95 1kmgA29 ARG 79 HD3 -0.02 0.10 -0.01 -0.04 3.22 3.24 1kmgA29 HIS 80 H -0.01 0.02 0.15 -0.55 8.41 8.02 1kmgA29 HIS 80 HA -0.02 -0.01 0.66 -0.75 4.63 4.51 1kmgA29 HIS 80 HB2 0.09 -0.01 -0.10 -0.04 3.26 3.20 1kmgA29 HIS 80 HB3 0.01 0.09 -0.00 -0.04 3.20 3.25 1kmgA29 HIS 80 HD2 -0.03 -0.11 -0.14 -0.04 6.97 6.64 1kmgA29 HIS 80 HE1 0.04 -0.04 -0.48 -0.04 7.75 7.23 1kmgA29 VAL 81 H -0.01 0.10 0.22 -0.55 8.24 8.00 1kmgA29 VAL 81 HA 0.03 0.08 0.40 -0.75 4.13 3.88 1kmgA29 VAL 81 HB -0.05 -0.05 0.19 -0.04 2.12 2.16 1kmgA29 VAL 81 HG13 -0.41 -0.00 0.10 -0.04 0.97 0.63 1kmgA29 VAL 81 HG23 -0.08 -0.00 0.03 -0.04 0.95 0.85 1kmgA29 GLY 82 H 0.15 0.16 -0.43 -0.55 8.43 7.77 1kmgA29 GLY 82 HA2 0.18 0.07 0.71 -0.51 4.01 4.47 1kmgA29 GLY 82 HA3 0.24 0.26 0.26 -0.51 4.01 4.25 1kmgA29 ASP 83 H 0.11 0.82 -0.17 -0.55 8.40 8.61 1kmgA29 ASP 83 HA 0.15 -0.04 0.29 -0.75 4.63 4.27 1kmgA29 ASP 83 HB2 0.11 0.00 -0.00 -0.04 2.71 2.78 1kmgA29 ASP 83 HB3 -0.17 -0.02 0.25 -0.04 2.70 2.72 1kmgA29 LEU 84 H 0.20 0.18 0.14 -0.55 8.37 8.34 1kmgA29 LEU 84 HA 0.07 0.23 0.73 -0.75 4.35 4.62 1kmgA29 LEU 84 HB2 0.17 0.01 0.07 -0.04 1.64 1.85 1kmgA29 LEU 84 HB3 0.09 -0.01 0.00 -0.04 1.64 1.68 1kmgA29 LEU 84 HG 0.14 -0.01 -0.20 -0.04 1.64 1.53 1kmgA29 LEU 84 HD13 0.19 0.00 -0.11 -0.04 0.93 0.97 1kmgA29 LEU 84 HD23 0.08 0.01 -0.02 -0.04 0.89 0.91 1kmgA29 GLY 85 H 0.24 0.23 0.10 -0.55 8.43 8.46 1kmgA29 GLY 85 HA2 0.25 -0.00 0.36 -0.51 4.01 4.11 1kmgA29 GLY 85 HA3 0.13 0.05 0.74 -0.51 4.01 4.42 1kmgA29 ASN 86 H 0.11 0.24 0.19 -0.55 8.53 8.53 1kmgA29 ASN 86 HA 0.14 0.16 0.95 -0.75 4.76 5.26 1kmgA29 ASN 86 HB2 0.07 0.10 -0.07 -0.04 2.88 2.93 1kmgA29 ASN 86 HB3 0.10 -0.20 -0.19 -0.04 2.79 2.46 1kmgA29 ASN 86 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 1kmgA29 ASN 86 HD22 0.04 0.02 -0.06 -0.04 7.74 7.70 1kmgA29 VAL 87 H 0.12 0.76 0.35 -0.55 8.24 8.92 1kmgA29 VAL 87 HA -0.02 0.15 0.63 -0.75 4.13 4.13 1kmgA29 VAL 87 HB -0.11 -0.20 0.00 -0.04 2.12 1.77 1kmgA29 VAL 87 HG13 -0.52 0.01 -0.25 -0.04 0.97 0.17 1kmgA29 VAL 87 HG23 0.15 0.06 -0.16 -0.04 0.95 0.96 1kmgA29 THR 88 H 0.01 0.09 0.14 -0.55 8.28 7.97 1kmgA29 THR 88 HA 0.07 0.21 0.72 -0.75 4.39 4.64 1kmgA29 THR 88 HB 0.02 -0.01 0.11 -0.04 4.32 4.41 1kmgA29 THR 88 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 1kmgA29 ALA 89 H 0.21 0.82 0.15 -0.55 8.40 9.04 1kmgA29 ALA 89 HA 0.06 0.09 0.28 -0.75 4.34 4.02 1kmgA29 ALA 89 HB3 0.12 -0.04 -0.28 -0.04 1.41 1.16 1kmgA29 ASP 90 H 0.03 0.54 0.12 -0.55 8.40 8.54 1kmgA29 ASP 90 HA 0.03 0.14 0.54 -0.75 4.63 4.58 1kmgA29 ASP 90 HB2 0.02 0.16 0.17 -0.04 2.71 3.01 1kmgA29 ASP 90 HB3 0.02 -0.12 0.32 -0.04 2.70 2.87 1kmgA29 LYS 91 H 0.02 -0.12 0.21 -0.55 8.42 7.97 1kmgA29 LYS 91 HA 0.02 0.18 0.60 -0.75 4.32 4.37 1kmgA29 LYS 91 HB2 0.02 0.02 -0.46 -0.04 1.87 1.41 1kmgA29 LYS 91 HB3 0.01 0.02 -0.05 -0.04 1.79 1.73 1kmgA29 LYS 91 HG2 0.02 -0.01 0.12 -0.04 1.46 1.55 1kmgA29 LYS 91 HG3 0.02 0.12 0.14 -0.04 1.46 1.70 1kmgA29 LYS 91 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1kmgA29 LYS 91 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1kmgA29 LYS 91 HE2 0.01 -0.01 0.03 -0.04 2.99 2.99 1kmgA29 LYS 91 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1kmgA29 ASP 92 H 0.01 0.03 0.20 -0.55 8.40 8.09 1kmgA29 ASP 92 HA 0.00 0.25 0.74 -0.75 4.63 4.87 1kmgA29 ASP 92 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 1kmgA29 ASP 92 HB3 0.01 -0.07 0.14 -0.04 2.70 2.74 1kmgA29 GLY 93 H 0.01 -0.10 -0.46 -0.55 8.43 7.34 1kmgA29 GLY 93 HA2 -0.01 0.21 -0.04 -0.51 4.01 3.67 1kmgA29 GLY 93 HA3 -0.02 0.15 0.38 -0.51 4.01 4.01 1kmgA29 VAL 94 H 0.01 -0.19 -0.15 -0.55 8.24 7.36 1kmgA29 VAL 94 HA 0.01 0.33 0.67 -0.75 4.13 4.39 1kmgA29 VAL 94 HB 0.01 -0.16 0.18 -0.04 2.12 2.11 1kmgA29 VAL 94 HG13 0.01 0.03 -0.07 -0.04 0.97 0.90 1kmgA29 VAL 94 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1kmgA29 ALA 95 H 0.01 0.82 0.41 -0.55 8.40 9.10 1kmgA29 ALA 95 HA 0.02 0.31 0.56 -0.75 4.34 4.48 1kmgA29 ALA 95 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.31 1kmgA29 ASP 96 H -0.03 0.09 0.07 -0.55 8.40 7.98 1kmgA29 ASP 96 HA -0.01 0.16 0.41 -0.75 4.63 4.44 1kmgA29 ASP 96 HB2 -0.01 0.04 0.21 -0.04 2.71 2.91 1kmgA29 ASP 96 HB3 -0.00 0.09 0.11 -0.04 2.70 2.85 1kmgA29 VAL 97 H -0.04 0.34 -0.19 -0.55 8.24 7.79 1kmgA29 VAL 97 HA -0.21 0.08 0.11 -0.75 4.13 3.35 1kmgA29 VAL 97 HB -0.04 -0.05 -0.06 -0.04 2.12 1.94 1kmgA29 VAL 97 HG13 -0.45 0.01 -0.21 -0.04 0.97 0.28 1kmgA29 VAL 97 HG23 -0.15 0.00 -0.23 -0.04 0.95 0.53 1kmgA29 SER 98 H -0.04 0.51 0.38 -0.55 8.46 8.76 1kmgA29 SER 98 HA 0.09 0.23 0.66 -0.75 4.49 4.72 1kmgA29 SER 98 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 1kmgA29 SER 98 HB3 0.08 0.02 0.13 -0.04 3.93 4.13 1kmgA29 ILE 99 H 0.04 0.72 0.33 -0.55 8.25 8.79 1kmgA29 ILE 99 HA 0.01 0.14 0.83 -0.75 4.18 4.40 1kmgA29 ILE 99 HB -0.00 -0.03 -0.05 -0.04 1.89 1.76 1kmgA29 ILE 99 HG12 0.00 0.00 -0.11 -0.04 1.49 1.35 1kmgA29 ILE 99 HG13 -0.02 0.21 -0.32 -0.04 1.21 1.03 1kmgA29 ILE 99 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 1kmgA29 ILE 99 HD13 -0.05 -0.02 -0.28 -0.04 0.88 0.48 1kmgA29 GLU 100 H -0.00 0.20 0.05 -0.55 8.60 8.30 1kmgA29 GLU 100 HA -0.05 0.37 0.77 -0.75 4.29 4.62 1kmgA29 GLU 100 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 1kmgA29 GLU 100 HB3 0.00 -0.05 0.18 -0.04 1.99 2.08 1kmgA29 GLU 100 HG2 -0.01 -0.07 -0.08 -0.04 2.34 2.15 1kmgA29 GLU 100 HG3 -0.02 0.24 -0.07 -0.04 2.34 2.44 1kmgA29 ASP 101 H -0.08 0.24 0.05 -0.55 8.40 8.07 1kmgA29 ASP 101 HA -0.00 0.19 0.92 -0.75 4.63 4.98 1kmgA29 ASP 101 HB2 0.01 0.04 0.05 -0.04 2.71 2.78 1kmgA29 ASP 101 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 1kmgA29 SER 102 H 0.00 0.05 0.23 -0.55 8.46 8.20 1kmgA29 SER 102 HA 0.00 0.29 0.76 -0.75 4.49 4.79 1kmgA29 SER 102 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 1kmgA29 SER 102 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1kmgA29 VAL 103 H 0.02 -0.13 0.15 -0.55 8.24 7.73 1kmgA29 VAL 103 HA 0.03 0.14 0.72 -0.75 4.13 4.27 1kmgA29 VAL 103 HB 0.04 -0.06 0.15 -0.04 2.12 2.20 1kmgA29 VAL 103 HG13 0.04 0.03 -0.06 -0.04 0.97 0.93 1kmgA29 VAL 103 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1kmgA29 ILE 104 H 0.06 -0.08 -0.00 -0.55 8.25 7.67 1kmgA29 ILE 104 HA 0.10 0.16 0.71 -0.75 4.18 4.40 1kmgA29 ILE 104 HB 0.14 -0.03 0.14 -0.04 1.89 2.10 1kmgA29 ILE 104 HG12 0.14 0.00 -0.06 -0.04 1.49 1.53 1kmgA29 ILE 104 HG13 0.06 -0.12 -0.14 -0.04 1.21 0.97 1kmgA29 ILE 104 HG23 0.10 0.02 0.03 -0.04 0.93 1.04 1kmgA29 ILE 104 HD13 0.19 -0.00 -0.27 -0.04 0.88 0.75 1kmgA29 SER 105 H 0.12 0.17 0.18 -0.55 8.46 8.38 1kmgA29 SER 105 HA 0.05 0.23 0.63 -0.75 4.49 4.65 1kmgA29 SER 105 HB2 0.11 -0.08 0.06 -0.04 3.95 4.00 1kmgA29 SER 105 HB3 0.07 0.10 0.23 -0.04 3.93 4.29 1kmgA29 LEU 106 H 0.07 0.32 0.07 -0.55 8.37 8.29 1kmgA29 LEU 106 HA 0.21 0.11 0.72 -0.75 4.35 4.64 1kmgA29 LEU 106 HB2 0.21 -0.01 -0.03 -0.04 1.64 1.76 1kmgA29 LEU 106 HB3 0.18 -0.04 -0.15 -0.04 1.64 1.59 1kmgA29 LEU 106 HG 0.04 0.01 -0.13 -0.04 1.64 1.53 1kmgA29 LEU 106 HD13 0.04 0.04 -0.09 -0.04 0.93 0.88 1kmgA29 LEU 106 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 1kmgA29 SER 107 H 0.08 0.01 -0.28 -0.55 8.46 7.73 1kmgA29 SER 107 HA 0.04 0.14 0.23 -0.75 4.49 4.15 1kmgA29 SER 107 HB2 0.06 0.02 -0.05 -0.04 3.95 3.94 1kmgA29 SER 107 HB3 0.06 0.17 0.01 -0.04 3.93 4.13 1kmgA29 GLY 108 H 0.02 0.23 0.15 -0.55 8.43 8.29 1kmgA29 GLY 108 HA2 -0.00 0.16 0.21 -0.51 4.01 3.86 1kmgA29 GLY 108 HA3 0.00 0.03 0.33 -0.51 4.01 3.86 1kmgA29 ASP 109 H 0.05 0.47 0.18 -0.55 8.40 8.54 1kmgA29 ASP 109 HA 0.06 0.10 0.54 -0.75 4.63 4.57 1kmgA29 ASP 109 HB2 0.05 0.12 -0.17 -0.04 2.71 2.66 1kmgA29 ASP 109 HB3 0.08 -0.05 -0.18 -0.04 2.70 2.51 1kmgA29 HIS 110 H 0.19 0.07 0.10 -0.55 8.41 8.23 1kmgA29 HIS 110 HA 0.13 0.11 0.43 -0.75 4.63 4.55 1kmgA29 HIS 110 HB2 0.05 -0.02 0.09 -0.04 3.26 3.34 1kmgA29 HIS 110 HB3 0.06 -0.06 0.11 -0.04 3.20 3.27 1kmgA29 HIS 110 HD2 0.01 -0.00 0.05 -0.04 6.97 6.98 1kmgA29 HIS 110 HE1 0.02 0.05 -0.01 -0.04 7.75 7.77 1kmgA29 SER 111 H 0.10 0.14 -0.02 -0.55 8.46 8.13 1kmgA29 SER 111 HA -0.03 0.08 0.34 -0.75 4.49 4.13 1kmgA29 SER 111 HB2 0.09 0.12 0.08 -0.04 3.95 4.20 1kmgA29 SER 111 HB3 0.09 -0.14 -0.04 -0.04 3.93 3.79 1kmgA29 ILE 112 H 0.03 0.10 0.08 -0.55 8.25 7.91 1kmgA29 ILE 112 HA -0.35 0.23 0.38 -0.75 4.18 3.68 1kmgA29 ILE 112 HB -0.13 0.05 0.00 -0.04 1.89 1.77 1kmgA29 ILE 112 HG12 -0.22 -0.03 -0.24 -0.04 1.49 0.96 1kmgA29 ILE 112 HG13 -0.04 -0.03 -0.10 -0.04 1.21 1.00 1kmgA29 ILE 112 HG23 0.15 0.01 -0.01 -0.04 0.93 1.05 1kmgA29 ILE 112 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.56 1kmgA29 ILE 113 H -0.06 -0.05 -0.56 -0.55 8.25 7.04 1kmgA29 ILE 113 HA -0.17 0.04 0.47 -0.75 4.18 3.76 1kmgA29 ILE 113 HB -0.03 -0.05 -0.35 -0.04 1.89 1.42 1kmgA29 ILE 113 HG12 -0.01 0.21 -0.04 -0.04 1.49 1.61 1kmgA29 ILE 113 HG13 -0.12 -0.07 -0.13 -0.04 1.21 0.85 1kmgA29 ILE 113 HG23 -0.05 0.00 -0.09 -0.04 0.93 0.76 1kmgA29 ILE 113 HD13 -0.12 -0.04 -0.16 -0.04 0.88 0.52 1kmgA29 GLY 114 H -0.13 0.68 0.38 -0.55 8.43 8.81 1kmgA29 GLY 114 HA2 -0.10 -0.08 0.33 -0.51 4.01 3.66 1kmgA29 GLY 114 HA3 -0.09 0.04 0.55 -0.51 4.01 4.00 1kmgA29 ARG 115 H -0.21 0.40 0.10 -0.55 8.46 8.20 1kmgA29 ARG 115 HA -0.20 0.22 0.43 -0.75 4.34 4.04 1kmgA29 ARG 115 HB2 -0.43 -0.00 0.03 -0.04 1.90 1.46 1kmgA29 ARG 115 HB3 -0.36 0.29 0.17 -0.04 1.80 1.86 1kmgA29 ARG 115 HG2 -1.43 -0.06 -0.06 -0.04 1.67 0.07 1kmgA29 ARG 115 HG3 -0.43 -0.06 -0.07 -0.04 1.67 1.07 1kmgA29 ARG 115 HD2 -0.43 -0.04 -0.70 -0.04 3.22 2.01 1kmgA29 ARG 115 HD3 -1.06 0.07 -0.18 -0.04 3.22 2.00 1kmgA29 THR 116 H -0.11 0.85 0.19 -0.55 8.28 8.66 1kmgA29 THR 116 HA -0.10 0.07 0.49 -0.75 4.39 4.09 1kmgA29 THR 116 HB -0.04 0.03 0.05 -0.04 4.32 4.33 1kmgA29 THR 116 HG23 -0.08 -0.08 -0.17 -0.04 1.22 0.85 1kmgA29 LEU 117 H -0.11 0.56 0.36 -0.55 8.37 8.63 1kmgA29 LEU 117 HA -0.08 0.09 0.73 -0.75 4.35 4.34 1kmgA29 LEU 117 HB2 -0.12 0.06 0.10 -0.04 1.64 1.65 1kmgA29 LEU 117 HB3 -0.18 -0.05 -0.17 -0.04 1.64 1.21 1kmgA29 LEU 117 HG -0.08 0.03 -0.08 -0.04 1.64 1.46 1kmgA29 LEU 117 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.77 1kmgA29 LEU 117 HD23 -0.06 0.02 -0.30 -0.04 0.89 0.51 1kmgA29 VAL 118 H -0.19 0.77 0.42 -0.55 8.24 8.69 1kmgA29 VAL 118 HA -0.29 0.15 0.92 -0.75 4.13 4.16 1kmgA29 VAL 118 HB -0.00 0.05 0.05 -0.04 2.12 2.18 1kmgA29 VAL 118 HG13 -0.81 -0.03 -0.24 -0.04 0.97 -0.15 1kmgA29 VAL 118 HG23 -0.32 0.01 -0.16 -0.04 0.95 0.44 1kmgA29 VAL 119 H -0.35 0.60 0.26 -0.55 8.24 8.20 1kmgA29 VAL 119 HA -0.33 0.22 0.94 -0.75 4.13 4.20 1kmgA29 VAL 119 HB -0.39 -0.03 -0.07 -0.04 2.12 1.60 1kmgA29 VAL 119 HG13 -0.13 -0.06 -0.06 -0.04 0.97 0.68 1kmgA29 VAL 119 HG23 0.09 0.02 -0.13 -0.04 0.95 0.90 1kmgA29 HIS 120 H 0.13 0.72 0.14 -0.55 8.41 8.86 1kmgA29 HIS 120 HA -0.01 0.12 0.61 -0.75 4.63 4.60 1kmgA29 HIS 120 HB2 -0.05 -0.04 -0.04 -0.04 3.26 3.09 1kmgA29 HIS 120 HB3 0.03 0.11 -0.27 -0.04 3.20 3.04 1kmgA29 HIS 120 HD2 -0.39 0.11 -0.49 -0.04 6.97 6.15 1kmgA29 HIS 120 HE1 0.45 -0.03 -0.18 -0.04 7.75 7.94 1kmgA29 GLU 121 H 0.15 0.51 0.06 -0.55 8.60 8.77 1kmgA29 GLU 121 HA 0.36 0.10 0.56 -0.75 4.29 4.56 1kmgA29 GLU 121 HB2 0.09 0.03 0.06 -0.04 2.09 2.22 1kmgA29 GLU 121 HB3 0.09 -0.09 0.09 -0.04 1.99 2.04 1kmgA29 GLU 121 HG2 0.18 0.05 0.00 -0.04 2.34 2.53 1kmgA29 GLU 121 HG3 0.16 -0.03 0.04 -0.04 2.34 2.47 1kmgA29 LYS 122 H 0.08 0.19 0.19 -0.55 8.42 8.33 1kmgA29 LYS 122 HA -0.05 0.10 0.59 -0.75 4.32 4.20 1kmgA29 LYS 122 HB2 0.02 0.27 -0.10 -0.04 1.87 2.02 1kmgA29 LYS 122 HB3 -0.00 -0.13 0.15 -0.04 1.79 1.76 1kmgA29 LYS 122 HG2 0.02 -0.00 0.02 -0.04 1.46 1.45 1kmgA29 LYS 122 HG3 0.04 -0.13 0.10 -0.04 1.46 1.43 1kmgA29 LYS 122 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1kmgA29 LYS 122 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.58 1kmgA29 LYS 122 HE2 0.03 -0.19 -0.21 -0.04 2.99 2.58 1kmgA29 LYS 122 HE3 0.01 0.31 -0.14 -0.04 2.99 3.13 1kmgA29 ALA 123 H -0.04 0.05 0.11 -0.55 8.40 7.97 1kmgA29 ALA 123 HA -0.02 -0.05 0.43 -0.75 4.34 3.95 1kmgA29 ALA 123 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1kmgA29 ASP 124 H 0.08 0.04 0.02 -0.55 8.40 7.99 1kmgA29 ASP 124 HA 0.07 0.22 0.51 -0.75 4.63 4.68 1kmgA29 ASP 124 HB2 0.22 0.02 0.10 -0.04 2.71 3.01 1kmgA29 ASP 124 HB3 0.33 0.06 0.10 -0.04 2.70 3.16 1kmgA29 ASP 125 H -0.03 0.50 0.14 -0.55 8.40 8.46 1kmgA29 ASP 125 HA 0.04 0.22 0.30 -0.75 4.63 4.43 1kmgA29 ASP 125 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 1kmgA29 ASP 125 HB3 -0.02 0.17 0.05 -0.04 2.70 2.85 1kmgA29 LEU 126 H 0.22 0.08 -0.40 -0.55 8.37 7.72 1kmgA29 LEU 126 HA 0.13 -0.01 0.18 -0.75 4.35 3.90 1kmgA29 LEU 126 HB2 0.06 0.20 -0.02 -0.04 1.64 1.84 1kmgA29 LEU 126 HB3 0.05 -0.01 0.18 -0.04 1.64 1.83 1kmgA29 LEU 126 HG 0.05 0.05 -0.03 -0.04 1.64 1.66 1kmgA29 LEU 126 HD13 0.07 -0.02 0.08 -0.04 0.93 1.02 1kmgA29 LEU 126 HD23 0.08 -0.01 -0.24 -0.04 0.89 0.68 1kmgA29 GLY 127 H 0.24 -0.02 -0.43 -0.55 8.43 7.68 1kmgA29 GLY 127 HA2 0.15 0.03 0.02 -0.51 4.01 3.69 1kmgA29 GLY 127 HA3 0.07 0.07 0.13 -0.51 4.01 3.77 1kmgA29 LYS 128 H 0.06 -0.15 -0.18 -0.55 8.42 7.60 1kmgA29 LYS 128 HA 0.03 0.20 0.71 -0.75 4.32 4.50 1kmgA29 LYS 128 HB2 0.03 0.07 -0.07 -0.04 1.87 1.86 1kmgA29 LYS 128 HB3 0.02 -0.01 -0.12 -0.04 1.79 1.64 1kmgA29 LYS 128 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.43 1kmgA29 LYS 128 HG3 0.03 0.18 -0.48 -0.04 1.46 1.16 1kmgA29 LYS 128 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.61 1kmgA29 LYS 128 HD3 0.03 0.06 -0.08 -0.04 1.68 1.64 1kmgA29 LYS 128 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1kmgA29 LYS 128 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1kmgA29 GLY 129 H 0.03 0.03 0.04 -0.55 8.43 7.98 1kmgA29 GLY 129 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1kmgA29 GLY 129 HA3 0.01 0.06 0.23 -0.51 4.01 3.81 1kmgA29 GLY 130 H 0.01 0.65 0.50 -0.55 8.43 9.04 1kmgA29 GLY 130 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1kmgA29 GLY 130 HA3 0.01 0.08 0.56 -0.51 4.01 4.14 1kmgA29 ASN 131 H 0.00 0.19 -0.19 -0.55 8.53 7.98 1kmgA29 ASN 131 HA -0.00 0.12 0.39 -0.75 4.76 4.51 1kmgA29 ASN 131 HB2 -0.00 -0.05 0.10 -0.04 2.88 2.88 1kmgA29 ASN 131 HB3 -0.00 0.27 -0.23 -0.04 2.79 2.79 1kmgA29 ASN 131 HD21 0.00 0.61 -0.21 -0.04 7.03 7.38 1kmgA29 ASN 131 HD22 -0.00 -0.20 -0.08 -0.04 7.74 7.41 1kmgA29 GLU 132 H -0.00 0.24 0.10 -0.55 8.60 8.39 1kmgA29 GLU 132 HA -0.00 0.13 0.27 -0.75 4.29 3.93 1kmgA29 GLU 132 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.15 1kmgA29 GLU 132 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 1kmgA29 GLU 132 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 1kmgA29 GLU 132 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 1kmgA29 GLN 133 H -0.02 0.20 -0.03 -0.55 8.47 8.07 1kmgA29 GLN 133 HA -0.05 0.11 0.13 -0.75 4.36 3.80 1kmgA29 GLN 133 HB2 -0.03 0.07 0.11 -0.04 2.15 2.27 1kmgA29 GLN 133 HB3 -0.04 0.03 0.03 -0.04 2.02 2.00 1kmgA29 GLN 133 HG2 -0.05 0.07 0.03 -0.04 2.40 2.41 1kmgA29 GLN 133 HG3 -0.03 0.10 0.01 -0.04 2.39 2.43 1kmgA29 GLN 133 HE21 -0.14 -0.03 0.18 -0.04 6.97 6.94 1kmgA29 GLN 133 HE22 -0.22 0.05 0.06 -0.04 7.69 7.53 1kmgA29 SER 134 H -0.03 0.17 -0.32 -0.55 8.46 7.74 1kmgA29 SER 134 HA -0.10 -0.04 0.09 -0.75 4.49 3.68 1kmgA29 SER 134 HB2 0.01 -0.00 -0.12 -0.04 3.95 3.81 1kmgA29 SER 134 HB3 -0.01 0.06 0.01 -0.04 3.93 3.94 1kmgA29 THR 135 H 0.01 0.40 -0.16 -0.55 8.28 7.98 1kmgA29 THR 135 HA 0.09 0.04 0.36 -0.75 4.39 4.13 1kmgA29 THR 135 HB 0.03 0.04 -0.02 -0.04 4.32 4.33 1kmgA29 THR 135 HG23 0.02 0.00 -0.10 -0.04 1.22 1.11 1kmgA29 LYS 136 H 0.01 0.50 -0.06 -0.55 8.42 8.32 1kmgA29 LYS 136 HA 0.06 0.14 0.26 -0.75 4.32 4.03 1kmgA29 LYS 136 HB2 -0.03 -0.11 -0.04 -0.04 1.87 1.64 1kmgA29 LYS 136 HB3 -0.01 0.06 0.01 -0.04 1.79 1.81 1kmgA29 LYS 136 HG2 0.01 0.05 -0.04 -0.04 1.46 1.43 1kmgA29 LYS 136 HG3 -0.00 -0.04 -0.05 -0.04 1.46 1.33 1kmgA29 LYS 136 HD2 -0.00 0.07 -0.02 -0.04 1.69 1.70 1kmgA29 LYS 136 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1kmgA29 LYS 136 HE2 -0.02 -0.13 -0.09 -0.04 2.99 2.71 1kmgA29 LYS 136 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.93 1kmgA29 THR 137 H -0.10 0.46 -0.14 -0.55 8.28 7.96 1kmgA29 THR 137 HA -0.76 0.21 0.61 -0.75 4.39 3.70 1kmgA29 THR 137 HB -1.03 -0.11 0.17 -0.04 4.32 3.31 1kmgA29 THR 137 HG23 -0.24 0.05 -0.18 -0.04 1.22 0.81 1kmgA29 GLY 138 H -0.24 0.34 0.20 -0.55 8.43 8.18 1kmgA29 GLY 138 HA2 -0.89 0.17 0.47 -0.51 4.01 3.25 1kmgA29 GLY 138 HA3 -0.82 0.12 0.52 -0.51 4.01 3.32 1kmgA29 ASN 139 H -0.17 0.11 -0.02 -0.55 8.53 7.90 1kmgA29 ASN 139 HA -0.04 0.02 0.22 -0.75 4.76 4.20 1kmgA29 ASN 139 HB2 -0.06 -0.20 -0.19 -0.04 2.88 2.40 1kmgA29 ASN 139 HB3 -0.05 0.12 -0.01 -0.04 2.79 2.81 1kmgA29 ASN 139 HD21 -0.01 -0.09 -0.02 -0.04 7.03 6.86 1kmgA29 ASN 139 HD22 -0.01 0.08 -0.01 -0.04 7.74 7.76 1kmgA29 ALA 140 H 0.00 0.03 -0.29 -0.55 8.40 7.60 1kmgA29 ALA 140 HA 0.03 0.13 0.09 -0.75 4.34 3.84 1kmgA29 ALA 140 HB3 -0.27 0.05 -0.11 -0.04 1.41 1.04 1kmgA29 GLY 141 H 0.06 -0.07 -0.28 -0.55 8.43 7.59 1kmgA29 GLY 141 HA2 0.06 -0.02 0.27 -0.51 4.01 3.82 1kmgA29 GLY 141 HA3 0.08 0.12 0.75 -0.51 4.01 4.45 1kmgA29 SER 142 H 0.07 0.10 0.12 -0.55 8.46 8.21 1kmgA29 SER 142 HA 0.08 0.01 0.29 -0.75 4.49 4.11 1kmgA29 SER 142 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 1kmgA29 SER 142 HB3 0.02 0.07 0.12 -0.04 3.93 4.10 1kmgA29 ARG 143 H -0.03 0.05 0.14 -0.55 8.46 8.07 1kmgA29 ARG 143 HA -0.28 0.18 0.53 -0.75 4.34 4.01 1kmgA29 ARG 143 HB2 -0.13 0.00 -0.03 -0.04 1.90 1.70 1kmgA29 ARG 143 HB3 -0.25 0.00 -0.04 -0.04 1.80 1.47 1kmgA29 ARG 143 HG2 -0.38 0.05 -0.10 -0.04 1.67 1.20 1kmgA29 ARG 143 HG3 -0.11 -0.05 0.00 -0.04 1.67 1.46 1kmgA29 ARG 143 HD2 -0.35 0.02 -0.09 -0.04 3.22 2.76 1kmgA29 ARG 143 HD3 -0.57 0.04 -0.10 -0.04 3.22 2.55 1kmgA29 LEU 144 H -0.19 0.29 0.15 -0.55 8.37 8.07 1kmgA29 LEU 144 HA -0.06 0.08 0.83 -0.75 4.35 4.44 1kmgA29 LEU 144 HB2 -0.09 -0.01 0.12 -0.04 1.64 1.62 1kmgA29 LEU 144 HB3 -0.06 -0.03 0.04 -0.04 1.64 1.55 1kmgA29 LEU 144 HG -0.06 0.03 -0.16 -0.04 1.64 1.41 1kmgA29 LEU 144 HD13 -0.02 0.01 -0.35 -0.04 0.93 0.53 1kmgA29 LEU 144 HD23 -0.00 0.02 -0.20 -0.04 0.89 0.67 1kmgA29 ALA 145 H -0.14 0.30 0.25 -0.55 8.40 8.26 1kmgA29 ALA 145 HA -0.09 0.24 0.67 -0.75 4.34 4.39 1kmgA29 ALA 145 HB3 -0.07 0.04 -0.36 -0.04 1.41 0.97 1kmgA29 CYS 146 H -0.10 0.26 -0.08 -0.55 8.50 8.04 1kmgA29 CYS 146 HA -0.16 0.22 0.52 -0.75 4.58 4.40 1kmgA29 CYS 146 HB2 -0.15 0.22 0.15 -0.04 2.97 3.14 1kmgA29 CYS 146 HB3 -0.19 -0.05 -0.12 -0.04 2.97 2.56 1kmgA29 GLY 147 H -0.11 0.66 0.25 -0.55 8.43 8.68 1kmgA29 GLY 147 HA2 -0.07 -0.02 0.51 -0.51 4.01 3.92 1kmgA29 GLY 147 HA3 -0.07 0.28 0.51 -0.51 4.01 4.22 1kmgA29 VAL 148 H -0.07 0.11 0.18 -0.55 8.24 7.91 1kmgA29 VAL 148 HA -0.10 0.24 0.43 -0.75 4.13 3.94 1kmgA29 VAL 148 HB -0.06 -0.08 0.09 -0.04 2.12 2.02 1kmgA29 VAL 148 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 1kmgA29 VAL 148 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.71 1kmgA29 ILE 149 H -0.15 0.76 0.44 -0.55 8.25 8.75 1kmgA29 ILE 149 HA -0.15 0.16 0.98 -0.75 4.18 4.41 1kmgA29 ILE 149 HB -0.24 -0.00 0.05 -0.04 1.89 1.66 1kmgA29 ILE 149 HG12 -0.43 -0.01 -0.27 -0.04 1.49 0.74 1kmgA29 ILE 149 HG13 -0.31 -0.08 -0.33 -0.04 1.21 0.45 1kmgA29 ILE 149 HG23 -0.27 -0.05 0.02 -0.04 0.93 0.59 1kmgA29 ILE 149 HD13 -1.02 -0.00 -0.19 -0.04 0.88 -0.37 1kmgA29 GLY 150 H -0.13 0.50 0.26 -0.55 8.43 8.53 1kmgA29 GLY 150 HA2 -0.09 0.03 0.39 -0.51 4.01 3.84 1kmgA29 GLY 150 HA3 -0.08 0.16 0.81 -0.51 4.01 4.39 1kmgA29 ILE 151 H -0.07 0.56 0.33 -0.55 8.25 8.52 1kmgA29 ILE 151 HA -0.03 0.20 0.21 -0.75 4.18 3.80 1kmgA29 ILE 151 HB -0.04 -0.06 0.22 -0.04 1.89 1.97 1kmgA29 ILE 151 HG12 -0.06 0.12 0.02 -0.04 1.49 1.52 1kmgA29 ILE 151 HG13 -0.04 -0.01 0.01 -0.04 1.21 1.13 1kmgA29 ILE 151 HG23 -0.02 0.01 0.04 -0.04 0.93 0.92 1kmgA29 ILE 151 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.59 1kmgA29 ALA 152 H -0.02 0.72 0.22 -0.55 8.40 8.77 1kmgA29 ALA 152 HA -0.00 0.16 0.75 -0.75 4.34 4.50 1kmgA29 ALA 152 HB3 -0.01 0.03 -0.31 -0.04 1.41 1.08 1kmgA29 GLN 153 H 0.01 0.43 0.04 -0.55 8.47 8.40 1kmgA29 GLN 153 HA 0.00 0.25 0.14 -0.75 4.36 4.00 1kmgA29 GLN 153 HB2 0.00 0.06 0.10 -0.04 2.15 2.28 1kmgA29 GLN 153 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1kmgA29 GLN 153 HG2 0.01 -0.01 0.07 -0.04 2.40 2.43 1kmgA29 GLN 153 HG3 0.01 0.06 0.10 -0.04 2.39 2.51 1kmgA29 GLN 153 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1kmgA29 GLN 153 HE22 0.01 -0.00 0.02 -0.04 7.69 7.67