============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 10 0.840 -8.680 -3.035 2.311 -99.200 -91.000 HIS 19 0.900 1.184 -4.760 3.430 -99.200 -91.000 PHE 21 1.000 1.590 1.662 5.413 -99.200 -91.000 PHE 32 1.000 4.031 -13.701 -3.942 -99.200 -91.000 PHE 60 1.000 4.043 8.046 2.836 -99.200 -91.000 HIS 70 0.900 16.840 3.570 11.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2km0A4 VAL 1 HA 0.03 -0.05 0.21 -0.75 4.13 3.57 2km0A4 VAL 1 HB 0.08 -0.05 0.05 -0.04 2.12 2.15 2km0A4 VAL 1 HG13 0.23 0.03 -0.05 -0.04 0.97 1.13 2km0A4 VAL 1 HG23 -0.01 -0.12 0.00 -0.04 0.95 0.78 2km0A4 ASP 2 H 0.02 0.11 0.10 -0.55 8.40 8.08 2km0A4 ASP 2 HA 0.03 0.23 0.51 -0.75 4.63 4.64 2km0A4 ASP 2 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 2km0A4 ASP 2 HB3 0.03 0.07 0.10 -0.04 2.70 2.86 2km0A4 MET 3 H 0.06 -0.01 -0.57 -0.55 8.47 7.40 2km0A4 MET 3 HA 0.14 -0.07 0.20 -0.75 4.52 4.04 2km0A4 MET 3 HB2 0.00 0.24 -0.14 -0.04 2.15 2.22 2km0A4 MET 3 HB3 -0.01 -0.01 0.12 -0.04 2.03 2.09 2km0A4 MET 3 HG2 0.04 0.08 -0.26 -0.04 2.63 2.45 2km0A4 MET 3 HG3 -0.04 0.07 -0.14 -0.04 2.56 2.40 2km0A4 MET 3 HE3 0.25 -0.04 -0.05 -0.04 2.10 2.22 2km0A4 SER 4 H 0.03 -0.04 -0.35 -0.55 8.46 7.55 2km0A4 SER 4 HA 0.02 0.27 0.65 -0.75 4.49 4.68 2km0A4 SER 4 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 2km0A4 SER 4 HB3 0.01 0.07 0.00 -0.04 3.93 3.98 2km0A4 ASN 5 H 0.04 -0.05 -0.08 -0.55 8.53 7.89 2km0A4 ASN 5 HA 0.05 0.23 0.47 -0.75 4.76 4.75 2km0A4 ASN 5 HB2 -0.19 -0.02 0.01 -0.04 2.88 2.63 2km0A4 ASN 5 HB3 -0.02 -0.08 0.13 -0.04 2.79 2.77 2km0A4 ASN 5 HD21 -0.04 -0.02 0.00 -0.04 7.03 6.93 2km0A4 ASN 5 HD22 -0.05 0.11 -0.02 -0.04 7.74 7.74 2km0A4 VAL 6 H 0.20 0.10 -0.57 -0.55 8.24 7.42 2km0A4 VAL 6 HA 0.26 -0.01 0.37 -0.75 4.13 3.99 2km0A4 VAL 6 HB 0.28 -0.11 -0.12 -0.04 2.12 2.13 2km0A4 VAL 6 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 2km0A4 VAL 6 HG23 -0.14 0.00 -0.25 -0.04 0.95 0.52 2km0A4 VAL 7 H -0.01 0.51 0.40 -0.55 8.24 8.59 2km0A4 VAL 7 HA -0.01 0.22 0.90 -0.75 4.13 4.48 2km0A4 VAL 7 HB 0.02 -0.00 -0.09 -0.04 2.12 2.00 2km0A4 VAL 7 HG13 -0.00 -0.01 -0.17 -0.04 0.97 0.75 2km0A4 VAL 7 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 2km0A4 LYS 8 H -0.10 0.50 0.35 -0.55 8.42 8.62 2km0A4 LYS 8 HA -0.17 0.21 0.95 -0.75 4.32 4.56 2km0A4 LYS 8 HB2 -0.10 0.05 -0.11 -0.04 1.87 1.67 2km0A4 LYS 8 HB3 -0.15 -0.05 0.06 -0.04 1.79 1.61 2km0A4 LYS 8 HG2 -0.23 -0.01 -0.07 -0.04 1.46 1.11 2km0A4 LYS 8 HG3 -0.84 -0.03 -0.13 -0.04 1.46 0.41 2km0A4 LYS 8 HD2 -0.22 0.04 0.13 -0.04 1.69 1.59 2km0A4 LYS 8 HD3 -0.11 0.02 -0.00 -0.04 1.68 1.55 2km0A4 LYS 8 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.85 2km0A4 LYS 8 HE3 -0.49 0.04 -0.02 -0.04 2.99 2.48 2km0A4 THR 9 H -0.33 0.26 0.17 -0.55 8.28 7.83 2km0A4 THR 9 HA -0.19 0.26 0.86 -0.75 4.39 4.57 2km0A4 THR 9 HB -0.10 -0.02 0.03 -0.04 4.32 4.19 2km0A4 THR 9 HG23 0.06 0.02 -0.16 -0.04 1.22 1.09 2km0A4 TYR 10 H -0.03 0.41 0.27 -0.55 8.29 8.38 2km0A4 TYR 10 HA -0.01 0.19 0.91 -0.75 4.56 4.89 2km0A4 TYR 10 HB2 -0.03 -0.05 0.00 -0.04 3.06 2.95 2km0A4 TYR 10 HB3 -0.02 -0.03 0.08 -0.04 2.98 2.97 2km0A4 TYR 10 HD2 -0.03 -0.02 -0.03 -0.04 7.15 7.03 2km0A4 TYR 10 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.72 2km0A4 ASP 11 H 0.08 0.17 0.17 -0.55 8.40 8.27 2km0A4 ASP 11 HA 0.02 0.12 1.07 -0.75 4.63 5.09 2km0A4 ASP 11 HB2 0.00 0.04 0.11 -0.04 2.71 2.81 2km0A4 ASP 11 HB3 0.01 -0.04 0.13 -0.04 2.70 2.76 2km0A4 LEU 12 H 0.01 0.59 0.29 -0.55 8.37 8.70 2km0A4 LEU 12 HA 0.01 0.16 0.45 -0.75 4.35 4.21 2km0A4 LEU 12 HB2 0.00 0.03 -0.18 -0.04 1.64 1.45 2km0A4 LEU 12 HB3 0.00 -0.20 -0.05 -0.04 1.64 1.35 2km0A4 LEU 12 HG -0.01 0.02 -0.19 -0.04 1.64 1.42 2km0A4 LEU 12 HD13 -0.01 0.02 -0.46 -0.04 0.93 0.44 2km0A4 LEU 12 HD23 0.02 -0.00 -0.34 -0.04 0.89 0.52 2km0A4 GLN 13 H 0.00 0.83 0.30 -0.55 8.47 9.06 2km0A4 GLN 13 HA 0.01 0.11 0.51 -0.75 4.36 4.24 2km0A4 GLN 13 HB2 -0.00 -0.00 0.10 -0.04 2.15 2.21 2km0A4 GLN 13 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 2km0A4 GLN 13 HG2 -0.00 0.02 -0.35 -0.04 2.40 2.03 2km0A4 GLN 13 HG3 -0.00 -0.01 -0.06 -0.04 2.39 2.27 2km0A4 GLN 13 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2km0A4 GLN 13 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 2km0A4 ASP 14 H 0.01 -0.00 -0.34 -0.55 8.40 7.51 2km0A4 ASP 14 HA 0.01 0.15 0.37 -0.75 4.63 4.41 2km0A4 ASP 14 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 2km0A4 ASP 14 HB3 0.01 -0.13 -0.01 -0.04 2.70 2.52 2km0A4 GLY 15 H 0.02 0.31 -0.63 -0.55 8.43 7.59 2km0A4 GLY 15 HA2 0.07 0.07 0.28 -0.51 4.01 3.91 2km0A4 GLY 15 HA3 0.08 0.21 0.85 -0.51 4.01 4.64 2km0A4 SER 16 H 0.03 -0.06 -0.11 -0.55 8.46 7.76 2km0A4 SER 16 HA 0.05 0.10 0.96 -0.75 4.49 4.84 2km0A4 SER 16 HB2 -0.01 0.00 0.01 -0.04 3.95 3.91 2km0A4 SER 16 HB3 0.03 0.08 -0.11 -0.04 3.93 3.90 2km0A4 LYS 17 H -0.04 0.30 0.07 -0.55 8.42 8.19 2km0A4 LYS 17 HA -0.01 0.00 0.75 -0.75 4.32 4.31 2km0A4 LYS 17 HB2 -0.02 -0.08 0.01 -0.04 1.87 1.74 2km0A4 LYS 17 HB3 -0.02 0.26 0.03 -0.04 1.79 2.02 2km0A4 LYS 17 HG2 0.06 0.08 -0.08 -0.04 1.46 1.47 2km0A4 LYS 17 HG3 0.03 -0.06 0.00 -0.04 1.46 1.39 2km0A4 LYS 17 HD2 0.34 0.04 -0.11 -0.04 1.69 1.92 2km0A4 LYS 17 HD3 0.12 0.01 -0.12 -0.04 1.68 1.65 2km0A4 LYS 17 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2km0A4 LYS 17 HE3 -0.02 -0.10 0.01 -0.04 2.99 2.84 2km0A4 VAL 18 H -0.00 0.70 0.33 -0.55 8.24 8.72 2km0A4 VAL 18 HA -0.22 0.27 1.10 -0.75 4.13 4.53 2km0A4 VAL 18 HB -0.00 -0.04 -0.13 -0.04 2.12 1.91 2km0A4 VAL 18 HG13 0.23 0.03 0.04 -0.04 0.97 1.23 2km0A4 VAL 18 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.64 2km0A4 HIS 19 H -0.33 0.68 0.23 -0.55 8.41 8.45 2km0A4 HIS 19 HA -0.23 0.27 1.12 -0.75 4.63 5.05 2km0A4 HIS 19 HB2 -0.36 -0.11 0.20 -0.04 3.26 2.96 2km0A4 HIS 19 HB3 -0.24 0.02 0.02 -0.04 3.20 2.96 2km0A4 HIS 19 HD2 0.09 -0.06 -0.09 -0.04 6.97 6.88 2km0A4 HIS 19 HE1 -0.03 -0.01 -0.18 -0.04 7.75 7.49 2km0A4 VAL 20 H -0.19 0.72 0.22 -0.55 8.24 8.43 2km0A4 VAL 20 HA -0.26 0.11 0.81 -0.75 4.13 4.03 2km0A4 VAL 20 HB -0.08 -0.08 0.09 -0.04 2.12 2.01 2km0A4 VAL 20 HG13 0.04 0.02 -0.19 -0.04 0.97 0.79 2km0A4 VAL 20 HG23 0.08 0.01 -0.19 -0.04 0.95 0.80 2km0A4 PHE 21 H -0.10 0.75 0.41 -0.55 8.34 8.85 2km0A4 PHE 21 HA 0.02 0.06 0.68 -0.75 4.62 4.63 2km0A4 PHE 21 HB2 0.02 -0.10 0.07 -0.04 3.15 3.10 2km0A4 PHE 21 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 2km0A4 PHE 21 HD2 0.09 -0.05 -0.40 -0.04 7.28 6.88 2km0A4 PHE 21 HE2 0.12 0.06 -0.07 -0.04 7.38 7.45 2km0A4 PHE 21 HZ 0.15 -0.06 -0.00 -0.04 7.32 7.36 2km0A4 LYS 22 H 0.17 0.82 0.35 -0.55 8.42 9.21 2km0A4 LYS 22 HA 0.04 0.08 0.30 -0.75 4.32 3.98 2km0A4 LYS 22 HB2 0.03 -0.05 0.12 -0.04 1.87 1.93 2km0A4 LYS 22 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 2km0A4 LYS 22 HG2 0.03 -0.01 0.00 -0.04 1.46 1.44 2km0A4 LYS 22 HG3 0.07 0.18 -0.00 -0.04 1.46 1.67 2km0A4 LYS 22 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 2km0A4 LYS 22 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 2km0A4 LYS 22 HE2 0.04 0.10 -0.14 -0.04 2.99 2.95 2km0A4 LYS 22 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 2km0A4 ASP 23 H 0.07 0.00 -0.37 -0.55 8.40 7.56 2km0A4 ASP 23 HA -0.02 0.14 0.45 -0.75 4.63 4.45 2km0A4 ASP 23 HB2 -0.10 0.01 0.07 -0.04 2.71 2.65 2km0A4 ASP 23 HB3 -0.06 -0.14 0.04 -0.04 2.70 2.51 2km0A4 GLY 24 H 0.07 0.45 -0.24 -0.55 8.43 8.16 2km0A4 GLY 24 HA2 0.04 0.04 0.30 -0.51 4.01 3.87 2km0A4 GLY 24 HA3 0.03 0.21 0.89 -0.51 4.01 4.63 2km0A4 LYS 25 H 0.09 -0.06 -0.06 -0.55 8.42 7.83 2km0A4 LYS 25 HA 0.11 0.27 0.82 -0.75 4.32 4.77 2km0A4 LYS 25 HB2 0.22 0.02 0.03 -0.04 1.87 2.09 2km0A4 LYS 25 HB3 0.29 -0.22 0.17 -0.04 1.79 1.99 2km0A4 LYS 25 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.29 2km0A4 LYS 25 HG3 -0.08 0.03 -0.02 -0.04 1.46 1.35 2km0A4 LYS 25 HD2 0.13 -0.30 0.01 -0.04 1.69 1.49 2km0A4 LYS 25 HD3 0.09 0.26 0.04 -0.04 1.68 2.03 2km0A4 LYS 25 HE2 0.04 0.04 -0.13 -0.04 2.99 2.91 2km0A4 LYS 25 HE3 0.02 0.11 -0.16 -0.04 2.99 2.92 2km0A4 MET 26 H 0.18 0.04 0.20 -0.55 8.47 8.34 2km0A4 MET 26 HA -0.11 0.22 0.96 -0.75 4.52 4.83 2km0A4 MET 26 HB2 0.04 -0.05 0.01 -0.04 2.15 2.11 2km0A4 MET 26 HB3 -0.01 0.00 -0.20 -0.04 2.03 1.78 2km0A4 MET 26 HG2 0.04 0.07 -0.32 -0.04 2.63 2.38 2km0A4 MET 26 HG3 0.06 -0.01 -0.18 -0.04 2.56 2.39 2km0A4 MET 26 HE3 0.03 0.03 -0.11 -0.04 2.10 2.01 2km0A4 GLY 27 H -0.36 0.85 0.27 -0.55 8.43 8.64 2km0A4 GLY 27 HA2 0.24 -0.06 0.26 -0.51 4.01 3.95 2km0A4 GLY 27 HA3 0.40 0.05 0.22 -0.51 4.01 4.17 2km0A4 MET 28 H 0.05 0.08 0.15 -0.55 8.47 8.21 2km0A4 MET 28 HA -0.08 0.15 0.72 -0.75 4.52 4.56 2km0A4 MET 28 HB2 0.01 -0.03 0.18 -0.04 2.15 2.26 2km0A4 MET 28 HB3 -0.00 0.11 0.04 -0.04 2.03 2.13 2km0A4 MET 28 HG2 -0.00 -0.03 -0.05 -0.04 2.63 2.50 2km0A4 MET 28 HG3 -0.02 -0.00 -0.11 -0.04 2.56 2.39 2km0A4 MET 28 HE3 -0.05 0.02 -0.12 -0.04 2.10 1.91 2km0A4 GLU 29 H -0.21 0.54 0.25 -0.55 8.60 8.63 2km0A4 GLU 29 HA 0.01 0.11 0.73 -0.75 4.29 4.38 2km0A4 GLU 29 HB2 0.07 0.00 -0.08 -0.04 2.09 2.04 2km0A4 GLU 29 HB3 -0.13 -0.03 -0.02 -0.04 1.99 1.77 2km0A4 GLU 29 HG2 0.11 0.24 -0.28 -0.04 2.34 2.38 2km0A4 GLU 29 HG3 0.11 0.08 -0.14 -0.04 2.34 2.35 2km0A4 ASN 30 H 0.05 0.21 0.13 -0.55 8.53 8.37 2km0A4 ASN 30 HA 0.03 -0.24 0.72 -0.75 4.76 4.52 2km0A4 ASN 30 HB2 0.32 0.21 0.22 -0.04 2.88 3.58 2km0A4 ASN 30 HB3 0.13 0.04 0.15 -0.04 2.79 3.07 2km0A4 ASN 30 HD21 0.14 0.04 -0.04 -0.04 7.03 7.12 2km0A4 ASN 30 HD22 0.35 0.12 0.00 -0.04 7.74 8.18 2km0A4 LYS 31 H -0.09 0.20 0.04 -0.55 8.42 8.02 2km0A4 LYS 31 HA -0.02 0.12 0.20 -0.75 4.32 3.86 2km0A4 LYS 31 HB2 -0.21 0.05 0.07 -0.04 1.87 1.74 2km0A4 LYS 31 HB3 -0.13 -0.01 0.05 -0.04 1.79 1.65 2km0A4 LYS 31 HG2 -1.11 0.01 -0.15 -0.04 1.46 0.17 2km0A4 LYS 31 HG3 -0.39 0.03 -0.06 -0.04 1.46 1.00 2km0A4 LYS 31 HD2 -0.13 -0.01 -0.20 -0.04 1.69 1.31 2km0A4 LYS 31 HD3 -0.25 0.04 0.01 -0.04 1.68 1.43 2km0A4 LYS 31 HE2 -0.03 -0.04 -0.20 -0.04 2.99 2.67 2km0A4 LYS 31 HE3 -0.17 0.01 -0.04 -0.04 2.99 2.75 2km0A4 PHE 32 H -0.02 -0.05 -0.86 -0.55 8.34 6.87 2km0A4 PHE 32 HA 0.02 0.14 0.52 -0.75 4.62 4.55 2km0A4 PHE 32 HB2 0.02 -0.06 -0.07 -0.04 3.15 3.00 2km0A4 PHE 32 HB3 0.02 0.05 0.05 -0.04 3.06 3.13 2km0A4 PHE 32 HD2 0.01 -0.03 -0.02 -0.04 7.28 7.20 2km0A4 PHE 32 HE2 0.01 0.09 0.02 -0.04 7.38 7.46 2km0A4 PHE 32 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 2km0A4 GLY 33 H 0.12 0.65 -0.20 -0.55 8.43 8.45 2km0A4 GLY 33 HA2 0.13 0.01 0.20 -0.51 4.01 3.83 2km0A4 GLY 33 HA3 0.09 0.08 0.32 -0.51 4.01 4.00 2km0A4 LYS 34 H 0.14 0.05 -0.15 -0.55 8.42 7.90 2km0A4 LYS 34 HA 0.06 0.22 0.86 -0.75 4.32 4.71 2km0A4 LYS 34 HB2 0.08 0.05 -0.13 -0.04 1.87 1.83 2km0A4 LYS 34 HB3 0.07 -0.07 -0.08 -0.04 1.79 1.67 2km0A4 LYS 34 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.39 2km0A4 LYS 34 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 2km0A4 LYS 34 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 2km0A4 LYS 34 HD3 0.04 0.02 0.13 -0.04 1.68 1.82 2km0A4 LYS 34 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.89 2km0A4 LYS 34 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2km0A4 SER 35 H 0.04 0.16 0.13 -0.55 8.46 8.25 2km0A4 SER 35 HA 0.04 0.03 0.48 -0.75 4.49 4.29 2km0A4 SER 35 HB2 0.03 0.05 0.15 -0.04 3.95 4.13 2km0A4 SER 35 HB3 0.02 0.01 0.18 -0.04 3.93 4.10 2km0A4 MET 36 H 0.03 0.29 0.39 -0.55 8.47 8.63 2km0A4 MET 36 HA 0.01 0.18 0.94 -0.75 4.52 4.90 2km0A4 MET 36 HB2 0.04 0.04 -0.11 -0.04 2.15 2.07 2km0A4 MET 36 HB3 0.02 -0.01 -0.09 -0.04 2.03 1.91 2km0A4 MET 36 HG2 0.01 0.01 -0.31 -0.04 2.63 2.30 2km0A4 MET 36 HG3 0.02 0.07 -0.01 -0.04 2.56 2.60 2km0A4 MET 36 HE3 -0.01 -0.04 -0.26 -0.04 2.10 1.76 2km0A4 ASN 37 H 0.01 0.24 0.11 -0.55 8.53 8.34 2km0A4 ASN 37 HA -0.00 0.12 1.02 -0.75 4.76 5.14 2km0A4 ASN 37 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.83 2km0A4 ASN 37 HB3 -0.01 0.01 -0.06 -0.04 2.79 2.69 2km0A4 ASN 37 HD21 -0.00 -0.03 -0.15 -0.04 7.03 6.80 2km0A4 ASN 37 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 2km0A4 MET 38 H -0.00 0.17 0.11 -0.55 8.47 8.20 2km0A4 MET 38 HA 0.00 0.26 0.95 -0.75 4.52 4.98 2km0A4 MET 38 HB2 0.00 -0.02 -0.09 -0.04 2.15 1.99 2km0A4 MET 38 HB3 0.00 -0.06 0.05 -0.04 2.03 1.98 2km0A4 MET 38 HG2 0.00 0.12 -0.32 -0.04 2.63 2.39 2km0A4 MET 38 HG3 0.00 0.04 0.01 -0.04 2.56 2.57 2km0A4 MET 38 HE3 -0.00 -0.02 -0.11 -0.04 2.10 1.93 2km0A4 PRO 39 HA 0.00 0.03 0.43 -0.51 4.44 4.39 2km0A4 PRO 39 HB2 0.00 0.06 -0.10 -0.04 2.28 2.19 2km0A4 PRO 39 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 2km0A4 PRO 39 HG2 -0.00 -0.04 0.09 -0.04 2.03 2.04 2km0A4 PRO 39 HG3 -0.00 0.09 0.07 -0.04 2.03 2.14 2km0A4 PRO 39 HD2 0.00 0.07 0.27 -0.04 3.68 3.97 2km0A4 PRO 39 HD3 -0.00 0.21 0.13 -0.04 3.65 3.95 2km0A4 GLU 40 H 0.00 0.13 0.18 -0.55 8.60 8.37 2km0A4 GLU 40 HA 0.01 -0.02 0.51 -0.75 4.29 4.04 2km0A4 GLU 40 HB2 0.01 0.00 0.18 -0.04 2.09 2.25 2km0A4 GLU 40 HB3 0.01 -0.02 0.25 -0.04 1.99 2.18 2km0A4 GLU 40 HG2 0.01 0.34 -0.29 -0.04 2.34 2.37 2km0A4 GLU 40 HG3 0.02 0.23 0.01 -0.04 2.34 2.56 2km0A4 GLY 41 H 0.00 0.04 0.43 -0.55 8.43 8.35 2km0A4 GLY 41 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 2km0A4 GLY 41 HA3 0.00 0.13 0.74 -0.51 4.01 4.37 2km0A4 LYS 42 H -0.00 0.36 0.19 -0.55 8.42 8.41 2km0A4 LYS 42 HA -0.01 0.03 0.48 -0.75 4.32 4.07 2km0A4 LYS 42 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.92 2km0A4 LYS 42 HB3 -0.01 0.02 -0.13 -0.04 1.79 1.63 2km0A4 LYS 42 HG2 -0.00 0.01 0.04 -0.04 1.46 1.47 2km0A4 LYS 42 HG3 -0.00 0.10 0.08 -0.04 1.46 1.60 2km0A4 LYS 42 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 2km0A4 LYS 42 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2km0A4 LYS 42 HE2 0.00 0.02 0.02 -0.04 2.99 2.98 2km0A4 LYS 42 HE3 0.00 -0.00 0.05 -0.04 2.99 3.00 2km0A4 VAL 43 H -0.01 0.15 0.19 -0.55 8.24 8.02 2km0A4 VAL 43 HA -0.02 0.10 0.55 -0.75 4.13 4.00 2km0A4 VAL 43 HB -0.01 -0.02 0.18 -0.04 2.12 2.22 2km0A4 VAL 43 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 2km0A4 VAL 43 HG23 -0.01 0.03 0.04 -0.04 0.95 0.96 2km0A4 MET 44 H -0.03 0.81 0.30 -0.55 8.47 9.00 2km0A4 MET 44 HA -0.02 0.02 0.59 -0.75 4.52 4.35 2km0A4 MET 44 HB2 -0.05 0.09 0.27 -0.04 2.15 2.41 2km0A4 MET 44 HB3 -0.03 -0.11 -0.05 -0.04 2.03 1.80 2km0A4 MET 44 HG2 -0.01 -0.07 -0.11 -0.04 2.63 2.39 2km0A4 MET 44 HG3 -0.02 0.32 0.04 -0.04 2.56 2.85 2km0A4 MET 44 HE3 -0.02 -0.03 -0.20 -0.04 2.10 1.81 2km0A4 GLU 45 H -0.02 0.23 0.13 -0.55 8.60 8.39 2km0A4 GLU 45 HA -0.05 0.26 0.66 -0.75 4.29 4.40 2km0A4 GLU 45 HB2 -0.02 0.05 -0.06 -0.04 2.09 2.02 2km0A4 GLU 45 HB3 -0.02 -0.05 0.11 -0.04 1.99 1.99 2km0A4 GLU 45 HG2 -0.02 0.10 -0.15 -0.04 2.34 2.23 2km0A4 GLU 45 HG3 -0.03 -0.03 -0.39 -0.04 2.34 1.85 2km0A4 THR 46 H -0.07 0.87 0.33 -0.55 8.28 8.86 2km0A4 THR 46 HA 0.01 0.20 0.51 -0.75 4.39 4.35 2km0A4 THR 46 HB 0.06 0.02 0.21 -0.04 4.32 4.57 2km0A4 THR 46 HG23 -0.18 0.13 0.07 -0.04 1.22 1.21 2km0A4 ARG 47 H 0.03 0.48 0.30 -0.55 8.46 8.71 2km0A4 ARG 47 HA 0.01 0.14 0.48 -0.75 4.34 4.21 2km0A4 ARG 47 HB2 0.02 -0.03 0.11 -0.04 1.90 1.96 2km0A4 ARG 47 HB3 0.01 0.05 0.16 -0.04 1.80 1.97 2km0A4 ARG 47 HG2 0.01 0.01 -0.10 -0.04 1.67 1.55 2km0A4 ARG 47 HG3 0.01 0.20 -0.16 -0.04 1.67 1.68 2km0A4 ARG 47 HD2 -0.00 0.02 -0.12 -0.04 3.22 3.07 2km0A4 ARG 47 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 2km0A4 ASP 48 H 0.01 -0.13 -0.76 -0.55 8.40 6.97 2km0A4 ASP 48 HA 0.01 0.25 0.77 -0.75 4.63 4.90 2km0A4 ASP 48 HB2 0.01 -0.07 -0.07 -0.04 2.71 2.55 2km0A4 ASP 48 HB3 0.02 0.08 0.07 -0.04 2.70 2.82 2km0A4 GLY 49 H -0.01 0.37 -0.20 -0.55 8.43 8.04 2km0A4 GLY 49 HA2 -0.01 0.05 0.23 -0.51 4.01 3.77 2km0A4 GLY 49 HA3 -0.01 0.20 0.73 -0.51 4.01 4.42 2km0A4 THR 50 H -0.03 -0.06 0.02 -0.55 8.28 7.65 2km0A4 THR 50 HA -0.05 0.23 0.80 -0.75 4.39 4.62 2km0A4 THR 50 HB -0.13 -0.12 0.12 -0.04 4.32 4.15 2km0A4 THR 50 HG23 -0.11 0.04 -0.13 -0.04 1.22 0.97 2km0A4 LYS 51 H -0.06 0.24 0.11 -0.55 8.42 8.16 2km0A4 LYS 51 HA -0.07 0.12 0.46 -0.75 4.32 4.08 2km0A4 LYS 51 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 2km0A4 LYS 51 HB3 -0.04 -0.00 -0.14 -0.04 1.79 1.57 2km0A4 LYS 51 HG2 -0.03 -0.02 -0.21 -0.04 1.46 1.16 2km0A4 LYS 51 HG3 -0.03 0.04 -0.12 -0.04 1.46 1.31 2km0A4 LYS 51 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.62 2km0A4 LYS 51 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 2km0A4 LYS 51 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2km0A4 LYS 51 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.92 2km0A4 ILE 52 H -0.10 1.00 0.34 -0.55 8.25 8.94 2km0A4 ILE 52 HA -0.11 0.15 0.87 -0.75 4.18 4.35 2km0A4 ILE 52 HB -0.12 -0.07 0.11 -0.04 1.89 1.78 2km0A4 ILE 52 HG12 -0.27 0.20 -0.00 -0.04 1.49 1.38 2km0A4 ILE 52 HG13 -0.51 -0.09 -0.05 -0.04 1.21 0.52 2km0A4 ILE 52 HG23 -0.11 0.00 -0.12 -0.04 0.93 0.67 2km0A4 ILE 52 HD13 -0.50 0.01 -0.21 -0.04 0.88 0.14 2km0A4 ILE 53 H -0.04 0.23 0.09 -0.55 8.25 7.97 2km0A4 ILE 53 HA -0.02 0.28 0.94 -0.75 4.18 4.63 2km0A4 ILE 53 HB -0.02 -0.01 0.00 -0.04 1.89 1.83 2km0A4 ILE 53 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.36 2km0A4 ILE 53 HG13 -0.02 -0.02 -0.26 -0.04 1.21 0.86 2km0A4 ILE 53 HG23 -0.01 0.02 -0.34 -0.04 0.93 0.56 2km0A4 ILE 53 HD13 -0.03 -0.03 -0.25 -0.04 0.88 0.53 2km0A4 MET 54 H -0.01 0.28 0.04 -0.55 8.47 8.23 2km0A4 MET 54 HA 0.01 0.08 0.75 -0.75 4.52 4.61 2km0A4 MET 54 HB2 0.01 -0.25 0.31 -0.04 2.15 2.18 2km0A4 MET 54 HB3 0.02 0.16 0.13 -0.04 2.03 2.29 2km0A4 MET 54 HG2 0.02 0.00 -0.05 -0.04 2.63 2.56 2km0A4 MET 54 HG3 -0.00 0.06 -0.03 -0.04 2.56 2.55 2km0A4 MET 54 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 2km0A4 LYS 55 H 0.01 0.19 -0.04 -0.55 8.42 8.02 2km0A4 LYS 55 HA 0.01 0.14 0.39 -0.75 4.32 4.11 2km0A4 LYS 55 HB2 0.00 0.10 -0.28 -0.04 1.87 1.65 2km0A4 LYS 55 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 2km0A4 LYS 55 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.26 2km0A4 LYS 55 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 2km0A4 LYS 55 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2km0A4 LYS 55 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2km0A4 LYS 55 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2km0A4 LYS 55 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2km0A4 GLY 56 H 0.02 0.26 -0.09 -0.55 8.43 8.08 2km0A4 GLY 56 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 2km0A4 GLY 56 HA3 0.02 0.20 0.49 -0.51 4.01 4.21 2km0A4 ASN 57 H 0.02 0.55 -0.59 -0.55 8.53 7.95 2km0A4 ASN 57 HA 0.03 0.14 0.42 -0.75 4.76 4.59 2km0A4 ASN 57 HB2 0.02 0.06 0.11 -0.04 2.88 3.03 2km0A4 ASN 57 HB3 0.01 0.05 0.10 -0.04 2.79 2.92 2km0A4 ASN 57 HD21 0.03 0.08 -0.13 -0.04 7.03 6.96 2km0A4 ASN 57 HD22 0.01 0.06 -0.05 -0.04 7.74 7.72 2km0A4 GLU 58 H 0.04 -0.03 -0.70 -0.55 8.60 7.36 2km0A4 GLU 58 HA 0.09 0.10 0.67 -0.75 4.29 4.39 2km0A4 GLU 58 HB2 0.05 0.17 -0.13 -0.04 2.09 2.14 2km0A4 GLU 58 HB3 0.04 -0.08 0.17 -0.04 1.99 2.08 2km0A4 GLU 58 HG2 0.09 -0.03 0.22 -0.04 2.34 2.58 2km0A4 GLU 58 HG3 0.06 0.09 0.06 -0.04 2.34 2.51 2km0A4 ILE 59 H 0.11 0.27 -0.03 -0.55 8.25 8.05 2km0A4 ILE 59 HA 0.06 0.21 0.76 -0.75 4.18 4.45 2km0A4 ILE 59 HB 0.05 -0.07 -0.07 -0.04 1.89 1.76 2km0A4 ILE 59 HG12 0.05 0.03 0.17 -0.04 1.49 1.70 2km0A4 ILE 59 HG13 0.03 -0.01 0.14 -0.04 1.21 1.33 2km0A4 ILE 59 HG23 0.08 0.04 -0.09 -0.04 0.93 0.92 2km0A4 ILE 59 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 2km0A4 PHE 60 H 0.21 -0.09 0.03 -0.55 8.34 7.94 2km0A4 PHE 60 HA 0.03 0.24 0.66 -0.75 4.62 4.79 2km0A4 PHE 60 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 2km0A4 PHE 60 HB3 0.08 -0.11 0.11 -0.04 3.06 3.09 2km0A4 PHE 60 HD2 0.04 0.05 -0.12 -0.04 7.28 7.21 2km0A4 PHE 60 HE2 -0.09 -0.01 -0.06 -0.04 7.38 7.18 2km0A4 PHE 60 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.14 2km0A4 ARG 61 H 0.24 -0.14 0.08 -0.55 8.46 8.09 2km0A4 ARG 61 HA 0.14 0.47 0.46 -0.75 4.34 4.65 2km0A4 ARG 61 HB2 -0.07 0.34 -0.02 -0.04 1.90 2.11 2km0A4 ARG 61 HB3 0.00 -0.17 0.34 -0.04 1.80 1.94 2km0A4 ARG 61 HG2 0.02 -0.02 0.09 -0.04 1.67 1.72 2km0A4 ARG 61 HG3 0.05 -0.09 -0.13 -0.04 1.67 1.45 2km0A4 ARG 61 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 2km0A4 ARG 61 HD3 0.01 0.14 -0.02 -0.04 3.22 3.30 2km0A4 LEU 62 H -0.05 0.14 0.20 -0.55 8.37 8.12 2km0A4 LEU 62 HA 0.24 0.16 0.47 -0.75 4.35 4.47 2km0A4 LEU 62 HB2 0.04 0.10 0.26 -0.04 1.64 2.00 2km0A4 LEU 62 HB3 0.03 -0.60 0.35 -0.04 1.64 1.37 2km0A4 LEU 62 HG 0.14 -0.10 -0.15 -0.04 1.64 1.49 2km0A4 LEU 62 HD13 0.09 0.05 0.05 -0.04 0.93 1.08 2km0A4 LEU 62 HD23 0.33 0.03 0.00 -0.04 0.89 1.22 2km0A4 ASP 63 H -0.00 0.07 0.23 -0.55 8.40 8.15 2km0A4 ASP 63 HA -0.09 0.27 0.77 -0.75 4.63 4.83 2km0A4 ASP 63 HB2 -0.03 0.03 0.04 -0.04 2.71 2.72 2km0A4 ASP 63 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.59 2km0A4 GLU 64 H -0.02 0.03 0.19 -0.55 8.60 8.25 2km0A4 GLU 64 HA -0.02 0.11 0.23 -0.75 4.29 3.86 2km0A4 GLU 64 HB2 -0.00 0.00 0.17 -0.04 2.09 2.22 2km0A4 GLU 64 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 2km0A4 GLU 64 HG2 -0.01 0.03 0.01 -0.04 2.34 2.34 2km0A4 GLU 64 HG3 -0.00 0.06 0.08 -0.04 2.34 2.44 2km0A4 ALA 65 H -0.09 -0.01 -0.53 -0.55 8.40 7.22 2km0A4 ALA 65 HA -0.06 0.09 0.37 -0.75 4.34 3.99 2km0A4 ALA 65 HB3 -0.14 0.02 -0.01 -0.04 1.41 1.24 2km0A4 LEU 66 H -0.09 0.31 -0.13 -0.55 8.37 7.91 2km0A4 LEU 66 HA -0.03 0.18 0.68 -0.75 4.35 4.43 2km0A4 LEU 66 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 2km0A4 LEU 66 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 2km0A4 LEU 66 HG -0.12 -0.06 -0.12 -0.04 1.64 1.30 2km0A4 LEU 66 HD13 0.18 0.00 -0.04 -0.04 0.93 1.04 2km0A4 LEU 66 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.78 2km0A4 ARG 67 H -0.04 0.51 0.00 -0.55 8.46 8.38 2km0A4 ARG 67 HA -0.04 -0.04 0.23 -0.75 4.34 3.73 2km0A4 ARG 67 HB2 -0.02 -0.09 -0.13 -0.04 1.90 1.61 2km0A4 ARG 67 HB3 -0.02 -0.07 -0.08 -0.04 1.80 1.60 2km0A4 ARG 67 HG2 0.01 0.21 -0.52 -0.04 1.67 1.33 2km0A4 ARG 67 HG3 0.00 -0.05 -0.22 -0.04 1.67 1.36 2km0A4 ARG 67 HD2 0.02 -0.05 -0.08 -0.04 3.22 3.06 2km0A4 ARG 67 HD3 0.01 -0.12 -0.10 -0.04 3.22 2.96 2km0A4 LYS 68 H -0.02 0.25 -0.24 -0.55 8.42 7.86 2km0A4 LYS 68 HA -0.01 0.04 0.27 -0.75 4.32 3.87 2km0A4 LYS 68 HB2 -0.01 0.09 0.10 -0.04 1.87 2.02 2km0A4 LYS 68 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 2km0A4 LYS 68 HG2 -0.02 0.09 -0.51 -0.04 1.46 0.98 2km0A4 LYS 68 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 2km0A4 LYS 68 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2km0A4 LYS 68 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 2km0A4 LYS 68 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 2km0A4 LYS 68 HE3 -0.02 0.27 0.05 -0.04 2.99 3.25 2km0A4 GLY 69 H 0.01 0.11 0.20 -0.55 8.43 8.21 2km0A4 GLY 69 HA2 0.03 0.16 0.87 -0.51 4.01 4.56 2km0A4 GLY 69 HA3 0.04 -0.04 0.36 -0.51 4.01 3.87 2km0A4 HIS 70 H 0.06 0.12 0.14 -0.55 8.41 8.19 2km0A4 HIS 70 HA -0.00 0.07 0.46 -0.75 4.63 4.41 2km0A4 HIS 70 HB2 0.00 0.11 -0.01 -0.04 3.26 3.32 2km0A4 HIS 70 HB3 0.00 -0.05 0.05 -0.04 3.20 3.15 2km0A4 HIS 70 HD2 0.00 -0.03 -0.17 -0.04 6.97 6.72 2km0A4 HIS 70 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 2km0A4 SER 71 H -0.33 0.19 0.12 -0.55 8.46 7.89 2km0A4 SER 71 HA -0.19 0.16 0.95 -0.75 4.49 4.66 2km0A4 SER 71 HB2 -0.11 -0.07 -0.06 -0.04 3.95 3.66 2km0A4 SER 71 HB3 -0.09 0.00 0.00 -0.04 3.93 3.81 2km0A4 GLU 72 H -0.13 0.18 0.10 -0.55 8.60 8.21 2km0A4 GLU 72 HA -0.11 0.08 0.66 -0.75 4.29 4.15 2km0A4 GLU 72 HB2 -0.03 0.02 0.19 -0.04 2.09 2.23 2km0A4 GLU 72 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.94 2km0A4 GLU 72 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2km0A4 GLU 72 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2km0A4 GLY 73 H -0.07 0.21 0.12 -0.55 8.43 8.15 2km0A4 GLY 73 HA2 -0.04 0.11 0.39 -0.51 4.01 3.97 2km0A4 GLY 73 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.77 2km0A4 GLY 74 H -0.03 0.64 0.10 -0.55 8.43 8.60 2km0A4 GLY 74 HA2 -0.02 0.19 0.53 -0.51 4.01 4.19 2km0A4 GLY 74 HA3 -0.02 0.04 0.06 -0.51 4.01 3.58