============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 8 1.040 7.672 -4.803 -9.808 -99.200 -91.000 TRP6 8 1.020 9.092 -5.821 -8.226 -99.200 -91.000 PHE 25 1.000 -3.225 -2.760 2.073 -99.200 -91.000 TRP 30 1.040 -10.786 5.596 5.346 -99.200 -91.000 TRP6 30 1.020 -9.605 5.963 3.359 -99.200 -91.000 PHE 32 1.000 -2.805 5.276 8.188 -99.200 -91.000 TRP 43 1.040 -13.967 3.564 0.741 -99.200 -91.000 TRP6 43 1.020 -12.695 2.301 2.262 -99.200 -91.000 TRP 66 1.040 4.188 8.088 5.956 -99.200 -91.000 TRP6 66 1.020 2.046 7.138 5.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2km6A12 MET 3 H 0.02 -0.02 -0.04 -0.55 8.47 7.87 2km6A12 MET 3 HA 0.05 -0.07 0.17 -0.75 4.52 3.92 2km6A12 MET 3 HB2 0.04 0.42 -0.00 -0.04 2.15 2.56 2km6A12 MET 3 HB3 0.03 -0.19 0.09 -0.04 2.03 1.92 2km6A12 MET 3 HG2 0.04 -0.14 -0.31 -0.04 2.63 2.18 2km6A12 MET 3 HG3 0.05 0.06 -0.11 -0.04 2.56 2.53 2km6A12 MET 3 HE3 0.03 -0.05 -0.03 -0.04 2.10 2.01 2km6A12 THR 4 H 0.05 0.25 0.15 -0.55 8.28 8.18 2km6A12 THR 4 HA 0.03 0.19 0.47 -0.75 4.39 4.33 2km6A12 THR 4 HB 0.01 -0.13 -0.04 -0.04 4.32 4.13 2km6A12 THR 4 HG23 0.01 -0.00 0.12 -0.04 1.22 1.31 2km6A12 SER 5 H 0.03 0.21 0.14 -0.55 8.46 8.30 2km6A12 SER 5 HA 0.05 0.05 0.23 -0.75 4.49 4.07 2km6A12 SER 5 HB2 0.03 0.06 0.17 -0.04 3.95 4.17 2km6A12 SER 5 HB3 0.04 0.06 0.09 -0.04 3.93 4.08 2km6A12 PRO 6 HA 0.07 0.12 0.41 -0.51 4.44 4.53 2km6A12 PRO 6 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 2km6A12 PRO 6 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 2km6A12 PRO 6 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 2km6A12 PRO 6 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2km6A12 PRO 6 HD2 0.02 0.04 -0.07 -0.04 3.68 3.63 2km6A12 PRO 6 HD3 0.03 0.10 0.16 -0.04 3.65 3.90 2km6A12 GLN 7 H 0.05 0.16 -0.21 -0.55 8.47 7.93 2km6A12 GLN 7 HA 0.17 0.10 0.40 -0.75 4.36 4.27 2km6A12 GLN 7 HB2 0.04 -0.07 0.10 -0.04 2.15 2.18 2km6A12 GLN 7 HB3 0.05 0.09 0.06 -0.04 2.02 2.18 2km6A12 GLN 7 HG2 -0.10 0.06 -0.00 -0.04 2.40 2.32 2km6A12 GLN 7 HG3 -0.17 0.03 -0.01 -0.04 2.39 2.20 2km6A12 GLN 7 HE21 -0.10 0.06 -0.05 -0.04 6.97 6.83 2km6A12 GLN 7 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.60 2km6A12 LEU 8 H 0.10 0.51 -0.15 -0.55 8.37 8.28 2km6A12 LEU 8 HA 0.12 0.12 0.46 -0.75 4.35 4.29 2km6A12 LEU 8 HB2 0.07 0.02 -0.08 -0.04 1.64 1.61 2km6A12 LEU 8 HB3 0.08 0.15 0.15 -0.04 1.64 1.98 2km6A12 LEU 8 HG 0.07 -0.12 -0.12 -0.04 1.64 1.42 2km6A12 LEU 8 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.79 2km6A12 LEU 8 HD23 0.06 0.04 -0.01 -0.04 0.89 0.94 2km6A12 GLU 9 H 0.11 0.53 -0.05 -0.55 8.60 8.64 2km6A12 GLU 9 HA 0.06 0.03 0.40 -0.75 4.29 4.03 2km6A12 GLU 9 HB2 0.07 0.03 0.11 -0.04 2.09 2.27 2km6A12 GLU 9 HB3 0.09 0.10 0.12 -0.04 1.99 2.26 2km6A12 GLU 9 HG2 0.04 -0.09 0.02 -0.04 2.34 2.27 2km6A12 GLU 9 HG3 0.05 0.04 -0.05 -0.04 2.34 2.34 2km6A12 TRP 10 H 0.26 0.33 -0.41 -0.55 7.97 7.61 2km6A12 TRP 10 HA -0.00 0.01 0.47 -0.75 4.62 4.34 2km6A12 TRP 10 HB2 0.00 0.03 0.09 -0.04 3.23 3.31 2km6A12 TRP 10 HB3 0.00 0.14 0.22 -0.04 3.23 3.55 2km6A12 TRP 10 HD1 -0.00 -0.01 -0.00 -0.04 7.22 7.16 2km6A12 TRP 10 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.12 2km6A12 TRP 10 HE3 0.00 0.16 -0.02 -0.04 7.59 7.68 2km6A12 TRP 10 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.36 2km6A12 TRP 10 HZ3 -0.00 0.03 -0.03 -0.04 7.13 7.09 2km6A12 TRP 10 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.12 2km6A12 THR 11 H 0.27 0.65 -0.11 -0.55 8.28 8.53 2km6A12 THR 11 HA -0.63 0.01 0.35 -0.75 4.39 3.37 2km6A12 THR 11 HB 0.04 0.09 0.12 -0.04 4.32 4.53 2km6A12 THR 11 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.05 2km6A12 LEU 12 H -0.03 0.53 -0.23 -0.55 8.37 8.09 2km6A12 LEU 12 HA -0.07 0.00 0.33 -0.75 4.35 3.86 2km6A12 LEU 12 HB2 -0.00 0.11 0.19 -0.04 1.64 1.89 2km6A12 LEU 12 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 2km6A12 LEU 12 HG 0.03 0.17 0.02 -0.04 1.64 1.82 2km6A12 LEU 12 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.89 2km6A12 LEU 12 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 2km6A12 GLN 13 H -0.10 0.78 -0.08 -0.55 8.47 8.52 2km6A12 GLN 13 HA -0.11 -0.04 0.21 -0.75 4.36 3.66 2km6A12 GLN 13 HB2 -0.07 -0.15 0.10 -0.04 2.15 1.99 2km6A12 GLN 13 HB3 -0.04 0.11 0.16 -0.04 2.02 2.20 2km6A12 GLN 13 HG2 -0.18 0.22 0.28 -0.04 2.40 2.67 2km6A12 GLN 13 HG3 -0.18 -0.02 -0.13 -0.04 2.39 2.01 2km6A12 GLN 13 HE21 0.03 0.05 -0.05 -0.04 6.97 6.96 2km6A12 GLN 13 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.65 2km6A12 THR 14 H -0.43 0.69 -0.25 -0.55 8.28 7.74 2km6A12 THR 14 HA -0.30 -0.00 0.28 -0.75 4.39 3.62 2km6A12 THR 14 HB -0.75 0.09 0.13 -0.04 4.32 3.75 2km6A12 THR 14 HG23 -0.41 -0.02 -0.06 -0.04 1.22 0.69 2km6A12 LEU 15 H -0.26 0.63 -0.11 -0.55 8.37 8.08 2km6A12 LEU 15 HA -0.15 -0.01 0.44 -0.75 4.35 3.88 2km6A12 LEU 15 HB2 -0.14 0.14 0.19 -0.04 1.64 1.79 2km6A12 LEU 15 HB3 -0.12 -0.09 0.02 -0.04 1.64 1.41 2km6A12 LEU 15 HG -0.18 0.23 0.09 -0.04 1.64 1.74 2km6A12 LEU 15 HD13 -0.06 -0.04 -0.08 -0.04 0.93 0.72 2km6A12 LEU 15 HD23 -0.09 -0.05 -0.02 -0.04 0.89 0.69 2km6A12 LEU 16 H -0.18 0.69 -0.08 -0.55 8.37 8.25 2km6A12 LEU 16 HA -0.26 0.13 0.46 -0.75 4.35 3.93 2km6A12 LEU 16 HB2 -0.16 0.02 -0.08 -0.04 1.64 1.38 2km6A12 LEU 16 HB3 -0.23 -0.11 0.20 -0.04 1.64 1.46 2km6A12 LEU 16 HG -0.20 0.16 0.06 -0.04 1.64 1.62 2km6A12 LEU 16 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.65 2km6A12 LEU 16 HD23 -0.76 -0.02 -0.04 -0.04 0.89 0.03 2km6A12 GLU 17 H -0.15 0.50 -0.41 -0.55 8.60 7.99 2km6A12 GLU 17 HA -0.09 0.05 0.85 -0.75 4.29 4.34 2km6A12 GLU 17 HB2 -0.12 0.12 0.07 -0.04 2.09 2.12 2km6A12 GLU 17 HB3 -0.07 -0.06 0.13 -0.04 1.99 1.95 2km6A12 GLU 17 HG2 -0.07 -0.15 0.04 -0.04 2.34 2.11 2km6A12 GLU 17 HG3 -0.10 0.24 0.01 -0.04 2.34 2.44 2km6A12 GLN 18 H -0.12 0.29 -0.42 -0.55 8.47 7.67 2km6A12 GLN 18 HA -0.07 0.13 0.89 -0.75 4.36 4.56 2km6A12 GLN 18 HB2 -0.10 0.18 0.28 -0.04 2.15 2.47 2km6A12 GLN 18 HB3 -0.07 -0.12 0.06 -0.04 2.02 1.85 2km6A12 GLN 18 HG2 -0.07 -0.06 0.02 -0.04 2.40 2.26 2km6A12 GLN 18 HG3 -0.10 0.20 -0.04 -0.04 2.39 2.41 2km6A12 GLN 18 HE21 -0.16 0.49 -0.36 -0.04 6.97 6.90 2km6A12 GLN 18 HE22 -0.13 -0.09 -0.13 -0.04 7.69 7.30 2km6A12 LEU 19 H -0.12 0.64 0.23 -0.55 8.37 8.57 2km6A12 LEU 19 HA -0.06 0.05 0.83 -0.75 4.35 4.42 2km6A12 LEU 19 HB2 -0.06 -0.05 0.03 -0.04 1.64 1.52 2km6A12 LEU 19 HB3 -0.08 0.00 0.06 -0.04 1.64 1.59 2km6A12 LEU 19 HG -0.25 0.02 0.18 -0.04 1.64 1.56 2km6A12 LEU 19 HD13 -0.35 -0.01 -0.24 -0.04 0.93 0.29 2km6A12 LEU 19 HD23 -0.19 0.02 -0.10 -0.04 0.89 0.58 2km6A12 ASN 20 H -0.06 0.03 0.07 -0.55 8.53 8.03 2km6A12 ASN 20 HA -0.10 0.08 0.49 -0.75 4.76 4.48 2km6A12 ASN 20 HB2 -0.08 -0.06 0.08 -0.04 2.88 2.78 2km6A12 ASN 20 HB3 -0.11 0.53 0.19 -0.04 2.79 3.36 2km6A12 ASN 20 HD21 -0.09 0.04 -1.28 -0.04 7.03 5.67 2km6A12 ASN 20 HD22 -0.06 0.21 -0.48 -0.04 7.74 7.37 2km6A12 GLU 21 H -0.04 0.20 0.15 -0.55 8.60 8.36 2km6A12 GLU 21 HA -0.03 0.15 0.26 -0.75 4.29 3.92 2km6A12 GLU 21 HB2 -0.03 0.06 0.22 -0.04 2.09 2.30 2km6A12 GLU 21 HB3 -0.02 -0.12 0.24 -0.04 1.99 2.05 2km6A12 GLU 21 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 2km6A12 GLU 21 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 2km6A12 ASP 22 H -0.01 0.12 0.14 -0.55 8.40 8.10 2km6A12 ASP 22 HA 0.00 0.30 0.90 -0.75 4.63 5.09 2km6A12 ASP 22 HB2 0.00 0.04 0.06 -0.04 2.71 2.76 2km6A12 ASP 22 HB3 0.00 -0.00 0.11 -0.04 2.70 2.76 2km6A12 GLU 23 H -0.01 -0.03 -0.41 -0.55 8.60 7.60 2km6A12 GLU 23 HA 0.03 0.17 0.18 -0.75 4.29 3.91 2km6A12 GLU 23 HB2 -0.04 -0.00 -0.15 -0.04 2.09 1.86 2km6A12 GLU 23 HB3 -0.00 0.12 0.01 -0.04 1.99 2.07 2km6A12 GLU 23 HG2 -0.02 -0.23 0.08 -0.04 2.34 2.13 2km6A12 GLU 23 HG3 -0.03 0.06 0.16 -0.04 2.34 2.48 2km6A12 LEU 24 H -0.02 0.44 -0.20 -0.55 8.37 8.04 2km6A12 LEU 24 HA 0.01 0.03 0.25 -0.75 4.35 3.89 2km6A12 LEU 24 HB2 -0.08 0.08 0.26 -0.04 1.64 1.86 2km6A12 LEU 24 HB3 -0.05 0.13 0.02 -0.04 1.64 1.70 2km6A12 LEU 24 HG -0.06 0.00 0.08 -0.04 1.64 1.62 2km6A12 LEU 24 HD13 -0.32 0.03 0.07 -0.04 0.93 0.67 2km6A12 LEU 24 HD23 -0.11 0.02 0.15 -0.04 0.89 0.91 2km6A12 LYS 25 H 0.02 0.11 -0.55 -0.55 8.42 7.45 2km6A12 LYS 25 HA 0.04 0.09 0.33 -0.75 4.32 4.03 2km6A12 LYS 25 HB2 0.04 0.13 0.06 -0.04 1.87 2.06 2km6A12 LYS 25 HB3 0.05 0.00 0.02 -0.04 1.79 1.82 2km6A12 LYS 25 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 2km6A12 LYS 25 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 2km6A12 LYS 25 HD2 0.02 0.01 0.18 -0.04 1.69 1.86 2km6A12 LYS 25 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 2km6A12 LYS 25 HE2 -0.00 0.44 0.25 -0.04 2.99 3.64 2km6A12 LYS 25 HE3 0.01 -0.09 0.06 -0.04 2.99 2.92 2km6A12 SER 26 H 0.08 0.25 -0.20 -0.55 8.46 8.04 2km6A12 SER 26 HA 0.09 0.07 0.41 -0.75 4.49 4.30 2km6A12 SER 26 HB2 0.11 0.15 0.19 -0.04 3.95 4.36 2km6A12 SER 26 HB3 0.09 0.02 0.02 -0.04 3.93 4.01 2km6A12 PHE 27 H 0.23 0.43 -0.09 -0.55 8.34 8.35 2km6A12 PHE 27 HA 0.07 0.02 0.24 -0.75 4.62 4.20 2km6A12 PHE 27 HB2 0.02 0.03 0.03 -0.04 3.15 3.20 2km6A12 PHE 27 HB3 0.01 0.06 0.14 -0.04 3.06 3.22 2km6A12 PHE 27 HD2 0.02 0.04 -0.18 -0.04 7.28 7.12 2km6A12 PHE 27 HE2 0.03 0.02 -0.07 -0.04 7.38 7.33 2km6A12 PHE 27 HZ 0.03 -0.05 -0.04 -0.04 7.32 7.21 2km6A12 LYS 28 H 0.22 0.69 -0.17 -0.55 8.42 8.61 2km6A12 LYS 28 HA 0.15 -0.01 0.32 -0.75 4.32 4.02 2km6A12 LYS 28 HB2 -0.04 0.08 0.09 -0.04 1.87 1.96 2km6A12 LYS 28 HB3 -0.66 -0.05 -0.02 -0.04 1.79 1.02 2km6A12 LYS 28 HG2 -0.12 -0.09 0.00 -0.04 1.46 1.21 2km6A12 LYS 28 HG3 0.02 0.25 0.10 -0.04 1.46 1.78 2km6A12 LYS 28 HD2 -0.26 -0.04 -0.06 -0.04 1.69 1.28 2km6A12 LYS 28 HD3 -0.67 -0.04 -0.14 -0.04 1.68 0.78 2km6A12 LYS 28 HE2 -0.18 -0.05 0.05 -0.04 2.99 2.76 2km6A12 LYS 28 HE3 -0.11 -0.19 -0.06 -0.04 2.99 2.59 2km6A12 SER 29 H 0.22 0.38 -0.20 -0.55 8.46 8.31 2km6A12 SER 29 HA 0.32 0.02 0.36 -0.75 4.49 4.44 2km6A12 SER 29 HB2 0.15 0.22 0.27 -0.04 3.95 4.56 2km6A12 SER 29 HB3 0.12 -0.05 0.00 -0.04 3.93 3.97 2km6A12 LEU 30 H 0.13 0.75 -0.03 -0.55 8.37 8.67 2km6A12 LEU 30 HA 0.10 0.03 0.42 -0.75 4.35 4.15 2km6A12 LEU 30 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 2km6A12 LEU 30 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.58 2km6A12 LEU 30 HG 0.08 0.13 0.02 -0.04 1.64 1.82 2km6A12 LEU 30 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.74 2km6A12 LEU 30 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.87 2km6A12 LEU 31 H 0.09 0.55 -0.25 -0.55 8.37 8.22 2km6A12 LEU 31 HA 0.30 0.05 0.50 -0.75 4.35 4.44 2km6A12 LEU 31 HB2 0.29 -0.09 0.07 -0.04 1.64 1.88 2km6A12 LEU 31 HB3 -0.13 0.02 0.07 -0.04 1.64 1.56 2km6A12 LEU 31 HG 0.35 0.36 0.08 -0.04 1.64 2.39 2km6A12 LEU 31 HD13 0.38 -0.02 -0.19 -0.04 0.93 1.05 2km6A12 LEU 31 HD23 0.09 -0.03 -0.11 -0.04 0.89 0.79 2km6A12 TRP 32 H 0.37 0.30 -0.52 -0.55 7.97 7.58 2km6A12 TRP 32 HA -0.15 0.08 0.58 -0.75 4.62 4.37 2km6A12 TRP 32 HB2 0.25 0.17 0.17 -0.04 3.23 3.78 2km6A12 TRP 32 HB3 -0.03 0.00 0.03 -0.04 3.23 3.19 2km6A12 TRP 32 HD1 -0.17 -0.02 0.03 -0.04 7.22 7.02 2km6A12 TRP 32 HE1 -0.09 -0.05 0.03 -0.04 10.20 10.06 2km6A12 TRP 32 HE3 0.20 0.06 -0.13 -0.04 7.59 7.68 2km6A12 TRP 32 HZ2 0.17 0.01 0.05 -0.04 7.44 7.63 2km6A12 TRP 32 HZ3 0.12 -0.06 -0.10 -0.04 7.13 7.06 2km6A12 TRP 32 HH2 0.17 0.07 -0.16 -0.04 7.19 7.23 2km6A12 ALA 33 H 0.10 0.20 -0.51 -0.55 8.40 7.65 2km6A12 ALA 33 HA 0.03 0.05 0.49 -0.75 4.34 4.15 2km6A12 ALA 33 HB3 0.08 0.02 0.08 -0.04 1.41 1.55 2km6A12 PHE 34 H -0.07 0.15 -0.29 -0.55 8.34 7.58 2km6A12 PHE 34 HA 0.01 0.14 0.70 -0.75 4.62 4.71 2km6A12 PHE 34 HB2 0.04 -0.02 0.03 -0.04 3.15 3.16 2km6A12 PHE 34 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 2km6A12 PHE 34 HD2 0.04 0.11 -0.32 -0.04 7.28 7.06 2km6A12 PHE 34 HE2 0.10 -0.04 -0.01 -0.04 7.38 7.39 2km6A12 PHE 34 HZ 0.35 -0.10 -0.02 -0.04 7.32 7.51 2km6A12 PRO 35 HA -0.05 0.04 0.49 -0.51 4.44 4.41 2km6A12 PRO 35 HB2 0.06 -0.03 0.02 -0.04 2.28 2.28 2km6A12 PRO 35 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2km6A12 PRO 35 HG2 0.15 0.01 0.10 -0.04 2.03 2.25 2km6A12 PRO 35 HG3 0.07 0.02 0.08 -0.04 2.03 2.17 2km6A12 PRO 35 HD2 0.24 0.06 0.18 -0.04 3.68 4.12 2km6A12 PRO 35 HD3 0.10 0.18 0.16 -0.04 3.65 4.04 2km6A12 LEU 36 H -0.24 0.23 0.19 -0.55 8.37 8.00 2km6A12 LEU 36 HA -0.07 0.10 0.35 -0.75 4.35 3.97 2km6A12 LEU 36 HB2 -0.33 -0.13 0.01 -0.04 1.64 1.15 2km6A12 LEU 36 HB3 -0.34 -0.11 -0.26 -0.04 1.64 0.88 2km6A12 LEU 36 HG -0.71 0.13 0.10 -0.04 1.64 1.12 2km6A12 LEU 36 HD13 -1.27 0.03 -0.01 -0.04 0.93 -0.36 2km6A12 LEU 36 HD23 -1.12 0.00 0.00 -0.04 0.89 -0.27 2km6A12 GLU 37 H -0.12 0.05 -0.09 -0.55 8.60 7.90 2km6A12 GLU 37 HA -0.07 0.04 0.23 -0.75 4.29 3.74 2km6A12 GLU 37 HB2 -0.07 0.17 0.03 -0.04 2.09 2.18 2km6A12 GLU 37 HB3 -0.05 -0.11 0.12 -0.04 1.99 1.91 2km6A12 GLU 37 HG2 -0.01 -0.07 -0.22 -0.04 2.34 2.00 2km6A12 GLU 37 HG3 0.04 0.39 -0.78 -0.04 2.34 1.95 2km6A12 ASP 38 H -0.07 0.13 0.11 -0.55 8.40 8.02 2km6A12 ASP 38 HA -0.07 0.07 0.40 -0.75 4.63 4.27 2km6A12 ASP 38 HB2 -0.12 0.05 0.09 -0.04 2.71 2.68 2km6A12 ASP 38 HB3 -0.18 -0.06 0.05 -0.04 2.70 2.47 2km6A12 VAL 39 H -0.14 0.17 0.21 -0.55 8.24 7.92 2km6A12 VAL 39 HA -0.06 0.19 0.87 -0.75 4.13 4.38 2km6A12 VAL 39 HB -0.07 -0.04 0.01 -0.04 2.12 1.99 2km6A12 VAL 39 HG13 -0.11 0.00 0.01 -0.04 0.97 0.84 2km6A12 VAL 39 HG23 -0.03 0.00 0.14 -0.04 0.95 1.02 2km6A12 LEU 40 H -0.14 0.57 0.10 -0.55 8.37 8.35 2km6A12 LEU 40 HA -0.10 0.10 0.49 -0.75 4.35 4.09 2km6A12 LEU 40 HB2 -0.17 0.14 -0.09 -0.04 1.64 1.48 2km6A12 LEU 40 HB3 -0.15 -0.00 0.09 -0.04 1.64 1.54 2km6A12 LEU 40 HG -0.31 -0.08 -0.00 -0.04 1.64 1.21 2km6A12 LEU 40 HD13 -0.43 0.07 0.05 -0.04 0.93 0.58 2km6A12 LEU 40 HD23 -0.18 -0.03 -0.24 -0.04 0.89 0.40 2km6A12 GLN 41 H -0.13 0.27 -0.35 -0.55 8.47 7.71 2km6A12 GLN 41 HA -0.23 0.13 0.46 -0.75 4.36 3.97 2km6A12 GLN 41 HB2 -0.08 0.05 -0.14 -0.04 2.15 1.95 2km6A12 GLN 41 HB3 -0.07 0.03 -0.00 -0.04 2.02 1.93 2km6A12 GLN 41 HG2 -0.14 -0.03 -0.12 -0.04 2.40 2.07 2km6A12 GLN 41 HG3 -0.09 -0.00 -0.08 -0.04 2.39 2.18 2km6A12 GLN 41 HE21 -0.10 0.02 0.04 -0.04 6.97 6.90 2km6A12 GLN 41 HE22 -0.17 0.05 0.03 -0.04 7.69 7.56 2km6A12 LYS 42 H -0.05 0.16 -0.74 -0.55 8.42 7.23 2km6A12 LYS 42 HA 0.02 0.04 0.40 -0.75 4.32 4.03 2km6A12 LYS 42 HB2 -0.01 -0.08 0.07 -0.04 1.87 1.81 2km6A12 LYS 42 HB3 -0.00 0.28 0.10 -0.04 1.79 2.13 2km6A12 LYS 42 HG2 0.04 -0.02 -0.16 -0.04 1.46 1.28 2km6A12 LYS 42 HG3 0.02 -0.05 0.04 -0.04 1.46 1.42 2km6A12 LYS 42 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 2km6A12 LYS 42 HD3 0.01 0.08 -0.02 -0.04 1.68 1.71 2km6A12 LYS 42 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 2km6A12 LYS 42 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2km6A12 THR 43 H 0.01 0.17 -0.42 -0.55 8.28 7.49 2km6A12 THR 43 HA 0.13 0.03 0.21 -0.75 4.39 4.01 2km6A12 THR 43 HB 0.17 0.04 0.09 -0.04 4.32 4.58 2km6A12 THR 43 HG23 0.31 -0.02 -0.15 -0.04 1.22 1.33 2km6A12 PRO 44 HA 0.20 0.10 0.57 -0.51 4.44 4.79 2km6A12 PRO 44 HB2 0.08 -0.23 0.12 -0.04 2.28 2.21 2km6A12 PRO 44 HB3 0.09 0.12 0.16 -0.04 2.02 2.34 2km6A12 PRO 44 HG2 0.08 -0.06 0.15 -0.04 2.03 2.16 2km6A12 PRO 44 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 2km6A12 PRO 44 HD2 0.11 0.06 0.12 -0.04 3.68 3.92 2km6A12 PRO 44 HD3 0.09 0.31 0.12 -0.04 3.65 4.13 2km6A12 TRP 45 H 0.37 0.37 0.27 -0.55 7.97 8.43 2km6A12 TRP 45 HA -0.23 0.10 0.46 -0.75 4.62 4.20 2km6A12 TRP 45 HB2 -0.66 0.15 0.11 -0.04 3.23 2.79 2km6A12 TRP 45 HB3 -0.17 -0.02 0.11 -0.04 3.23 3.11 2km6A12 TRP 45 HD1 -0.17 -0.03 -0.30 -0.04 7.22 6.68 2km6A12 TRP 45 HE1 -0.18 0.01 -0.06 -0.04 10.20 9.93 2km6A12 TRP 45 HE3 -3.13 0.05 -0.03 -0.04 7.59 4.44 2km6A12 TRP 45 HZ2 -0.19 0.00 -0.04 -0.04 7.44 7.17 2km6A12 TRP 45 HZ3 -0.55 0.22 -0.24 -0.04 7.13 6.52 2km6A12 TRP 45 HH2 -0.20 -0.02 -0.20 -0.04 7.19 6.73 2km6A12 SER 46 H 0.17 0.13 -0.18 -0.55 8.46 8.03 2km6A12 SER 46 HA 0.09 0.10 0.30 -0.75 4.49 4.23 2km6A12 SER 46 HB2 0.06 0.01 0.01 -0.04 3.95 3.99 2km6A12 SER 46 HB3 0.05 0.05 0.05 -0.04 3.93 4.04 2km6A12 GLU 47 H 0.01 0.19 -0.56 -0.55 8.60 7.70 2km6A12 GLU 47 HA -0.03 0.10 0.57 -0.75 4.29 4.18 2km6A12 GLU 47 HB2 0.01 0.24 0.13 -0.04 2.09 2.42 2km6A12 GLU 47 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.89 2km6A12 GLU 47 HG2 0.03 -0.10 -0.02 -0.04 2.34 2.21 2km6A12 GLU 47 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2km6A12 VAL 48 H -0.16 0.33 -0.09 -0.55 8.24 7.77 2km6A12 VAL 48 HA -0.18 -0.01 0.21 -0.75 4.13 3.40 2km6A12 VAL 48 HB -0.33 -0.04 0.04 -0.04 2.12 1.75 2km6A12 VAL 48 HG13 -0.03 0.08 -0.07 -0.04 0.97 0.90 2km6A12 VAL 48 HG23 -1.34 0.05 -0.05 -0.04 0.95 -0.43 2km6A12 GLU 49 H -0.42 0.53 -0.32 -0.55 8.60 7.84 2km6A12 GLU 49 HA -0.40 0.02 0.38 -0.75 4.29 3.54 2km6A12 GLU 49 HB2 -0.14 0.09 0.08 -0.04 2.09 2.07 2km6A12 GLU 49 HB3 -0.07 -0.01 -0.05 -0.04 1.99 1.82 2km6A12 GLU 49 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 2km6A12 GLU 49 HG3 -0.23 0.02 -0.04 -0.04 2.34 2.05 2km6A12 GLU 50 H -0.12 0.29 -0.26 -0.55 8.60 7.97 2km6A12 GLU 50 HA -0.06 0.11 0.36 -0.75 4.29 3.94 2km6A12 GLU 50 HB2 -0.05 0.07 0.05 -0.04 2.09 2.12 2km6A12 GLU 50 HB3 -0.04 -0.06 0.13 -0.04 1.99 1.99 2km6A12 GLU 50 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.20 2km6A12 GLU 50 HG3 -0.04 0.06 0.01 -0.04 2.34 2.33 2km6A12 ALA 51 H -0.13 0.23 -0.79 -0.55 8.40 7.16 2km6A12 ALA 51 HA -0.06 0.00 0.74 -0.75 4.34 4.27 2km6A12 ALA 51 HB3 -0.08 -0.02 -0.19 -0.04 1.41 1.08 2km6A12 ASP 52 H -0.06 0.17 0.18 -0.55 8.40 8.14 2km6A12 ASP 52 HA -0.09 0.27 0.93 -0.75 4.63 4.99 2km6A12 ASP 52 HB2 -0.06 -0.02 0.07 -0.04 2.71 2.66 2km6A12 ASP 52 HB3 -0.06 0.13 -0.11 -0.04 2.70 2.63 2km6A12 GLY 53 H -0.11 0.24 0.16 -0.55 8.43 8.18 2km6A12 GLY 53 HA2 -0.14 0.28 0.33 -0.51 4.01 3.97 2km6A12 GLY 53 HA3 -0.09 0.04 0.17 -0.51 4.01 3.62 2km6A12 LYS 54 H -0.06 0.21 0.17 -0.55 8.42 8.19 2km6A12 LYS 54 HA -0.05 0.02 0.35 -0.75 4.32 3.88 2km6A12 LYS 54 HB2 -0.04 0.04 0.14 -0.04 1.87 1.98 2km6A12 LYS 54 HB3 -0.03 0.04 0.12 -0.04 1.79 1.88 2km6A12 LYS 54 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.44 2km6A12 LYS 54 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 2km6A12 LYS 54 HD2 0.01 0.01 -0.04 -0.04 1.69 1.64 2km6A12 LYS 54 HD3 -0.00 0.02 -0.06 -0.04 1.68 1.60 2km6A12 LYS 54 HE2 0.01 0.03 -0.10 -0.04 2.99 2.89 2km6A12 LYS 54 HE3 -0.00 -0.02 -0.47 -0.04 2.99 2.45 2km6A12 LYS 55 H -0.04 0.55 -0.03 -0.55 8.42 8.34 2km6A12 LYS 55 HA -0.01 0.10 0.40 -0.75 4.32 4.05 2km6A12 LYS 55 HB2 -0.04 0.04 0.17 -0.04 1.87 2.00 2km6A12 LYS 55 HB3 -0.03 0.05 -0.06 -0.04 1.79 1.70 2km6A12 LYS 55 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 2km6A12 LYS 55 HG3 -0.02 0.07 0.04 -0.04 1.46 1.51 2km6A12 LYS 55 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2km6A12 LYS 55 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2km6A12 LYS 55 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2km6A12 LYS 55 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2km6A12 LEU 56 H -0.05 0.25 -0.70 -0.55 8.37 7.32 2km6A12 LEU 56 HA -0.02 0.10 0.24 -0.75 4.35 3.92 2km6A12 LEU 56 HB2 -0.07 0.07 -0.20 -0.04 1.64 1.39 2km6A12 LEU 56 HB3 -0.07 0.12 -0.03 -0.04 1.64 1.62 2km6A12 LEU 56 HG 0.10 -0.07 -0.17 -0.04 1.64 1.46 2km6A12 LEU 56 HD13 -0.04 0.04 -0.01 -0.04 0.93 0.88 2km6A12 LEU 56 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 2km6A12 ALA 57 H -0.03 0.46 -0.29 -0.55 8.40 8.00 2km6A12 ALA 57 HA 0.05 0.00 0.30 -0.75 4.34 3.94 2km6A12 ALA 57 HB3 -0.01 0.07 -0.01 -0.04 1.41 1.41 2km6A12 GLU 58 H 0.01 0.36 -0.47 -0.55 8.60 7.95 2km6A12 GLU 58 HA 0.04 0.00 0.31 -0.75 4.29 3.89 2km6A12 GLU 58 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2km6A12 GLU 58 HB3 0.01 0.19 0.10 -0.04 1.99 2.25 2km6A12 GLU 58 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 2km6A12 GLU 58 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 2km6A12 ILE 59 H 0.03 0.35 -0.39 -0.55 8.25 7.69 2km6A12 ILE 59 HA 0.05 0.12 0.69 -0.75 4.18 4.28 2km6A12 ILE 59 HB 0.04 0.12 0.09 -0.04 1.89 2.09 2km6A12 ILE 59 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.33 2km6A12 ILE 59 HG13 0.01 0.10 -0.08 -0.04 1.21 1.20 2km6A12 ILE 59 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.86 2km6A12 ILE 59 HD13 -0.03 -0.04 -0.33 -0.04 0.88 0.44 2km6A12 LEU 60 H 0.09 0.57 -0.05 -0.55 8.37 8.43 2km6A12 LEU 60 HA 0.16 0.04 0.48 -0.75 4.35 4.27 2km6A12 LEU 60 HB2 0.12 0.11 0.19 -0.04 1.64 2.02 2km6A12 LEU 60 HB3 0.16 -0.05 -0.02 -0.04 1.64 1.68 2km6A12 LEU 60 HG 0.23 -0.05 -0.03 -0.04 1.64 1.74 2km6A12 LEU 60 HD13 0.26 -0.01 -0.01 -0.04 0.93 1.14 2km6A12 LEU 60 HD23 0.22 -0.01 -0.15 -0.04 0.89 0.91 2km6A12 VAL 61 H 0.08 0.55 -0.16 -0.55 8.24 8.16 2km6A12 VAL 61 HA 0.09 0.18 0.31 -0.75 4.13 3.96 2km6A12 VAL 61 HB 0.06 -0.08 0.12 -0.04 2.12 2.18 2km6A12 VAL 61 HG13 0.07 0.01 0.01 -0.04 0.97 1.02 2km6A12 VAL 61 HG23 0.05 0.01 -0.06 -0.04 0.95 0.91 2km6A12 ASN 62 H 0.07 0.20 -1.10 -0.55 8.53 7.16 2km6A12 ASN 62 HA 0.04 0.06 0.51 -0.75 4.76 4.61 2km6A12 ASN 62 HB2 0.04 0.14 0.17 -0.04 2.88 3.19 2km6A12 ASN 62 HB3 0.06 0.14 0.12 -0.04 2.79 3.06 2km6A12 ASN 62 HD21 0.05 0.00 0.01 -0.04 7.03 7.05 2km6A12 ASN 62 HD22 0.03 -0.05 -0.00 -0.04 7.74 7.68 2km6A12 THR 63 H 0.07 0.22 -0.07 -0.55 8.28 7.95 2km6A12 THR 63 HA 0.01 0.16 0.85 -0.75 4.39 4.65 2km6A12 THR 63 HB -0.02 -0.00 -0.08 -0.04 4.32 4.18 2km6A12 THR 63 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 2km6A12 SER 64 H 0.08 0.55 0.22 -0.55 8.46 8.77 2km6A12 SER 64 HA -0.06 0.04 0.60 -0.75 4.49 4.31 2km6A12 SER 64 HB2 0.24 0.07 -0.01 -0.04 3.95 4.21 2km6A12 SER 64 HB3 0.46 -0.07 -0.01 -0.04 3.93 4.26 2km6A12 SER 65 H -0.00 0.14 0.15 -0.55 8.46 8.20 2km6A12 SER 65 HA 0.07 0.16 0.58 -0.75 4.49 4.54 2km6A12 SER 65 HB2 0.02 0.15 0.15 -0.04 3.95 4.23 2km6A12 SER 65 HB3 0.17 -0.07 0.18 -0.04 3.93 4.17 2km6A12 GLU 66 H 0.09 0.26 0.19 -0.55 8.60 8.59 2km6A12 GLU 66 HA 0.11 0.12 0.29 -0.75 4.29 4.05 2km6A12 GLU 66 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 2km6A12 GLU 66 HB3 0.07 0.12 0.15 -0.04 1.99 2.29 2km6A12 GLU 66 HG2 0.07 -0.09 0.13 -0.04 2.34 2.40 2km6A12 GLU 66 HG3 0.06 0.05 -0.10 -0.04 2.34 2.31 2km6A12 ASN 67 H 0.11 0.06 -0.33 -0.55 8.53 7.82 2km6A12 ASN 67 HA 0.06 0.16 0.30 -0.75 4.76 4.52 2km6A12 ASN 67 HB2 0.07 0.01 0.04 -0.04 2.88 2.96 2km6A12 ASN 67 HB3 0.11 -0.03 0.02 -0.04 2.79 2.85 2km6A12 ASN 67 HD21 0.08 -0.02 -0.05 -0.04 7.03 7.00 2km6A12 ASN 67 HD22 0.06 0.04 -0.05 -0.04 7.74 7.74 2km6A12 TRP 68 H 0.27 0.17 -0.35 -0.55 7.97 7.52 2km6A12 TRP 68 HA -0.01 0.12 0.44 -0.75 4.62 4.42 2km6A12 TRP 68 HB2 -0.00 -0.03 0.09 -0.04 3.23 3.24 2km6A12 TRP 68 HB3 0.01 0.11 0.13 -0.04 3.23 3.44 2km6A12 TRP 68 HD1 -0.02 0.00 0.03 -0.04 7.22 7.19 2km6A12 TRP 68 HE1 -0.06 0.04 0.01 -0.04 10.20 10.14 2km6A12 TRP 68 HE3 0.02 0.02 -0.21 -0.04 7.59 7.38 2km6A12 TRP 68 HZ2 -0.24 0.07 -0.02 -0.04 7.44 7.22 2km6A12 TRP 68 HZ3 0.10 0.03 -0.04 -0.04 7.13 7.17 2km6A12 TRP 68 HH2 -0.31 0.10 -0.02 -0.04 7.19 6.91 2km6A12 ILE 69 H 0.22 0.44 -0.29 -0.55 8.25 8.07 2km6A12 ILE 69 HA -0.01 0.00 0.29 -0.75 4.18 3.71 2km6A12 ILE 69 HB 0.10 0.17 0.00 -0.04 1.89 2.12 2km6A12 ILE 69 HG12 0.31 -0.04 -0.15 -0.04 1.49 1.57 2km6A12 ILE 69 HG13 0.26 0.34 -0.29 -0.04 1.21 1.49 2km6A12 ILE 69 HG23 0.11 -0.02 -0.01 -0.04 0.93 0.96 2km6A12 ILE 69 HD13 0.14 0.04 -0.33 -0.04 0.88 0.69 2km6A12 ARG 70 H -0.03 0.28 -0.65 -0.55 8.46 7.51 2km6A12 ARG 70 HA -0.04 0.02 0.22 -0.75 4.34 3.79 2km6A12 ARG 70 HB2 -0.02 0.04 -0.07 -0.04 1.90 1.81 2km6A12 ARG 70 HB3 -0.00 0.07 0.07 -0.04 1.80 1.90 2km6A12 ARG 70 HG2 -0.06 0.24 0.04 -0.04 1.67 1.85 2km6A12 ARG 70 HG3 -0.08 -0.06 -0.32 -0.04 1.67 1.18 2km6A12 ARG 70 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 2km6A12 ARG 70 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 2km6A12 ASN 71 H -0.32 0.36 -0.39 -0.55 8.53 7.63 2km6A12 ASN 71 HA -0.21 0.16 0.83 -0.75 4.76 4.79 2km6A12 ASN 71 HB2 -0.28 -0.00 0.04 -0.04 2.88 2.60 2km6A12 ASN 71 HB3 -0.67 0.11 0.12 -0.04 2.79 2.32 2km6A12 ASN 71 HD21 -0.65 0.03 -0.18 -0.04 7.03 6.19 2km6A12 ASN 71 HD22 -0.30 -0.00 -0.08 -0.04 7.74 7.32 2km6A12 ALA 72 H -0.63 0.29 -0.04 -0.55 8.40 7.48 2km6A12 ALA 72 HA -0.62 0.07 0.27 -0.75 4.34 3.31 2km6A12 ALA 72 HB3 -0.52 0.02 0.09 -0.04 1.41 0.96 2km6A12 THR 73 H -0.09 0.63 0.04 -0.55 8.28 8.31 2km6A12 THR 73 HA 0.08 0.06 0.27 -0.75 4.39 4.04 2km6A12 THR 73 HB 0.17 0.01 0.07 -0.04 4.32 4.52 2km6A12 THR 73 HG23 0.02 0.08 -0.08 -0.04 1.22 1.20 2km6A12 VAL 74 H -0.07 0.21 -0.53 -0.55 8.24 7.30 2km6A12 VAL 74 HA -0.00 -0.01 0.34 -0.75 4.13 3.70 2km6A12 VAL 74 HB -0.10 0.17 0.08 -0.04 2.12 2.23 2km6A12 VAL 74 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 2km6A12 VAL 74 HG23 -0.04 -0.02 -0.02 -0.04 0.95 0.83 2km6A12 ASN 75 H -0.13 0.60 -0.16 -0.55 8.53 8.29 2km6A12 ASN 75 HA -0.07 -0.01 0.32 -0.75 4.76 4.25 2km6A12 ASN 75 HB2 -0.18 0.10 0.11 -0.04 2.88 2.87 2km6A12 ASN 75 HB3 -0.18 0.11 0.10 -0.04 2.79 2.78 2km6A12 ASN 75 HD21 -0.05 -0.09 0.01 -0.04 7.03 6.86 2km6A12 ASN 75 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.62 2km6A12 ILE 76 H -0.09 0.45 -0.24 -0.55 8.25 7.83 2km6A12 ILE 76 HA -0.05 0.05 0.36 -0.75 4.18 3.79 2km6A12 ILE 76 HB -0.25 0.06 0.08 -0.04 1.89 1.73 2km6A12 ILE 76 HG12 -0.16 0.32 0.05 -0.04 1.49 1.66 2km6A12 ILE 76 HG13 -0.42 -0.03 -0.06 -0.04 1.21 0.65 2km6A12 ILE 76 HG23 -0.39 -0.01 -0.06 -0.04 0.93 0.43 2km6A12 ILE 76 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.66 2km6A12 LEU 77 H 0.06 0.60 -0.12 -0.55 8.37 8.37 2km6A12 LEU 77 HA 0.11 -0.04 0.45 -0.75 4.35 4.13 2km6A12 LEU 77 HB2 0.04 0.20 0.24 -0.04 1.64 2.08 2km6A12 LEU 77 HB3 0.04 0.06 0.08 -0.04 1.64 1.77 2km6A12 LEU 77 HG 0.21 -0.00 0.02 -0.04 1.64 1.83 2km6A12 LEU 77 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 2km6A12 LEU 77 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.79 2km6A12 GLU 78 H 0.00 0.61 -0.19 -0.55 8.60 8.47 2km6A12 GLU 78 HA 0.00 -0.02 0.31 -0.75 4.29 3.83 2km6A12 GLU 78 HB2 -0.02 0.20 0.18 -0.04 2.09 2.40 2km6A12 GLU 78 HB3 -0.01 -0.05 0.01 -0.04 1.99 1.89 2km6A12 GLU 78 HG2 -0.01 -0.08 -0.03 -0.04 2.34 2.18 2km6A12 GLU 78 HG3 -0.02 0.30 0.03 -0.04 2.34 2.61 2km6A12 GLU 79 H 0.00 0.52 -0.19 -0.55 8.60 8.38 2km6A12 GLU 79 HA 0.01 0.01 0.41 -0.75 4.29 3.97 2km6A12 GLU 79 HB2 0.02 0.22 0.17 -0.04 2.09 2.46 2km6A12 GLU 79 HB3 0.02 -0.06 0.03 -0.04 1.99 1.95 2km6A12 GLU 79 HG2 -0.01 0.39 0.04 -0.04 2.34 2.72 2km6A12 GLU 79 HG3 0.01 -0.05 -0.05 -0.04 2.34 2.22 2km6A12 MET 80 H 0.04 0.37 -0.41 -0.55 8.47 7.92 2km6A12 MET 80 HA 0.04 0.10 0.52 -0.75 4.52 4.43 2km6A12 MET 80 HB2 0.07 0.05 0.13 -0.04 2.15 2.36 2km6A12 MET 80 HB3 0.06 -0.09 0.14 -0.04 2.03 2.10 2km6A12 MET 80 HG2 0.08 -0.03 -0.05 -0.04 2.63 2.58 2km6A12 MET 80 HG3 0.08 0.25 -0.02 -0.04 2.56 2.82 2km6A12 MET 80 HE3 0.08 -0.03 0.05 -0.04 2.10 2.16 2km6A12 ASN 81 H 0.02 0.37 -0.63 -0.55 8.53 7.74 2km6A12 ASN 81 HA 0.01 0.08 0.23 -0.75 4.76 4.33 2km6A12 ASN 81 HB2 0.01 0.04 -0.12 -0.04 2.88 2.77 2km6A12 ASN 81 HB3 0.01 0.16 0.15 -0.04 2.79 3.08 2km6A12 ASN 81 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 2km6A12 ASN 81 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 2km6A12 LEU 82 H 0.02 0.58 -0.28 -0.55 8.37 8.15 2km6A12 LEU 82 HA 0.01 0.03 0.56 -0.75 4.35 4.20 2km6A12 LEU 82 HB2 0.04 0.11 0.19 -0.04 1.64 1.93 2km6A12 LEU 82 HB3 0.01 -0.17 -0.00 -0.04 1.64 1.44 2km6A12 LEU 82 HG 0.03 0.18 -0.11 -0.04 1.64 1.70 2km6A12 LEU 82 HD13 0.05 -0.02 0.00 -0.04 0.93 0.93 2km6A12 LEU 82 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2km6A12 THR 83 H 0.00 0.33 0.18 -0.55 8.28 8.25 2km6A12 THR 83 HA -0.00 0.17 0.59 -0.75 4.39 4.39 2km6A12 THR 83 HB -0.00 0.03 0.00 -0.04 4.32 4.31 2km6A12 THR 83 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 2km6A12 GLU 84 H -0.00 0.16 0.11 -0.55 8.60 8.32 2km6A12 GLU 84 HA -0.00 0.11 0.28 -0.75 4.29 3.92 2km6A12 GLU 84 HB2 -0.01 0.08 0.04 -0.04 2.09 2.16 2km6A12 GLU 84 HB3 -0.00 0.07 0.14 -0.04 1.99 2.16 2km6A12 GLU 84 HG2 -0.00 -0.07 0.10 -0.04 2.34 2.33 2km6A12 GLU 84 HG3 -0.01 -0.15 0.06 -0.04 2.34 2.20 2km6A12 LEU 85 H -0.01 0.12 -0.12 -0.55 8.37 7.81 2km6A12 LEU 85 HA -0.03 0.16 0.54 -0.75 4.35 4.28 2km6A12 LEU 85 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 2km6A12 LEU 85 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 2km6A12 LEU 85 HG -0.03 0.04 -0.15 -0.04 1.64 1.46 2km6A12 LEU 85 HD13 -0.07 0.00 0.03 -0.04 0.93 0.86 2km6A12 LEU 85 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 2km6A12 CYS 86 H -0.01 0.25 -0.39 -0.55 8.50 7.80 2km6A12 CYS 86 HA -0.01 0.01 0.44 -0.75 4.58 4.27 2km6A12 CYS 86 HB2 0.01 0.12 0.12 -0.04 2.97 3.17 2km6A12 CYS 86 HB3 -0.00 0.14 0.19 -0.04 2.97 3.26 2km6A12 LYS 87 H -0.01 0.67 -0.16 -0.55 8.42 8.37 2km6A12 LYS 87 HA -0.01 0.05 0.39 -0.75 4.32 4.01 2km6A12 LYS 87 HB2 -0.00 0.21 0.01 -0.04 1.87 2.05 2km6A12 LYS 87 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 2km6A12 LYS 87 HG2 -0.00 -0.01 -0.04 -0.04 1.46 1.37 2km6A12 LYS 87 HG3 -0.00 0.17 -0.06 -0.04 1.46 1.52 2km6A12 LYS 87 HD2 -0.00 -0.03 -0.11 -0.04 1.69 1.50 2km6A12 LYS 87 HD3 -0.00 -0.06 -0.28 -0.04 1.68 1.30 2km6A12 LYS 87 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 2km6A12 LYS 87 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2km6A12 MET 88 H -0.01 0.20 -0.65 -0.55 8.47 7.46 2km6A12 MET 88 HA 0.01 0.13 0.66 -0.75 4.52 4.56 2km6A12 MET 88 HB2 -0.04 0.21 0.20 -0.04 2.15 2.48 2km6A12 MET 88 HB3 -0.02 -0.04 0.05 -0.04 2.03 1.98 2km6A12 MET 88 HG2 -0.01 0.16 0.05 -0.04 2.63 2.79 2km6A12 MET 88 HG3 -0.02 -0.03 0.01 -0.04 2.56 2.49 2km6A12 MET 88 HE3 0.04 -0.01 0.01 -0.04 2.10 2.09 2km6A12 ALA 89 H -0.02 0.39 -0.09 -0.55 8.40 8.13 2km6A12 ALA 89 HA -0.02 0.00 0.46 -0.75 4.34 4.03 2km6A12 ALA 89 HB3 -0.02 0.05 0.13 -0.04 1.41 1.52 2km6A12 LYS 90 H -0.01 0.71 -0.06 -0.55 8.42 8.50 2km6A12 LYS 90 HA -0.01 0.04 0.34 -0.75 4.32 3.94 2km6A12 LYS 90 HB2 -0.01 0.06 0.05 -0.04 1.87 1.94 2km6A12 LYS 90 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.77 2km6A12 LYS 90 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 2km6A12 LYS 90 HG3 -0.02 0.18 0.05 -0.04 1.46 1.63 2km6A12 LYS 90 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 2km6A12 LYS 90 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2km6A12 LYS 90 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 2km6A12 LYS 90 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2km6A12 ALA 91 H 0.01 0.07 -1.02 -0.55 8.40 6.92 2km6A12 ALA 91 HA 0.02 0.11 0.71 -0.75 4.34 4.43 2km6A12 ALA 91 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2km6A12 GLU 92 H 0.04 0.52 0.12 -0.55 8.60 8.73 2km6A12 GLU 92 HA 0.10 0.12 0.55 -0.75 4.29 4.30 2km6A12 GLU 92 HB2 0.07 0.04 0.18 -0.04 2.09 2.34 2km6A12 GLU 92 HB3 0.27 -0.07 0.03 -0.04 1.99 2.17 2km6A12 GLU 92 HG2 0.13 -0.01 -0.08 -0.04 2.34 2.34 2km6A12 GLU 92 HG3 0.07 0.20 0.12 -0.04 2.34 2.69 2km6A12 MET 93 H 0.03 0.57 0.21 -0.55 8.47 8.74 2km6A12 MET 93 HA 0.07 0.04 0.42 -0.75 4.52 4.30 2km6A12 MET 93 HB2 0.01 -0.11 0.16 -0.04 2.15 2.17 2km6A12 MET 93 HB3 0.00 0.08 0.02 -0.04 2.03 2.10 2km6A12 MET 93 HG2 0.04 -0.00 0.16 -0.04 2.63 2.78 2km6A12 MET 93 HG3 0.03 -0.04 0.07 -0.04 2.56 2.57 2km6A12 MET 93 HE3 0.04 -0.00 -0.17 -0.04 2.10 1.92 2km6A12 MET 94 H 0.03 0.07 -0.60 -0.55 8.47 7.42 2km6A12 MET 94 HA 0.00 0.06 0.45 -0.75 4.52 4.29 2km6A12 MET 94 HB2 0.01 0.13 -0.09 -0.04 2.15 2.16 2km6A12 MET 94 HB3 0.00 -0.14 0.10 -0.04 2.03 1.95 2km6A12 MET 94 HG2 -0.00 -0.03 -0.06 -0.04 2.63 2.49 2km6A12 MET 94 HG3 -0.01 0.13 0.07 -0.04 2.56 2.71 2km6A12 MET 94 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.96 2km6A12 GLU 95 H 0.01 0.06 0.10 -0.55 8.60 8.23 2km6A12 GLU 95 HA 0.02 0.07 0.33 -0.75 4.29 3.95 2km6A12 GLU 95 HB2 0.01 -0.02 0.10 -0.04 2.09 2.15 2km6A12 GLU 95 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 2km6A12 GLU 95 HG2 0.01 0.18 -0.01 -0.04 2.34 2.48 2km6A12 GLU 95 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 2km6A12 ASP 96 H 0.02 0.09 0.17 -0.55 8.40 8.13 2km6A12 ASP 96 HA 0.01 0.10 0.49 -0.75 4.63 4.48 2km6A12 ASP 96 HB2 0.01 -0.04 0.18 -0.04 2.71 2.81 2km6A12 ASP 96 HB3 0.01 0.01 0.04 -0.04 2.70 2.71 2km6A12 GLY 97 H 0.01 0.30 0.16 -0.55 8.43 8.35 2km6A12 GLY 97 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 2km6A12 GLY 97 HA3 0.01 0.13 0.54 -0.51 4.01 4.17 2km6A12 GLN 98 H 0.01 0.34 0.04 -0.55 8.47 8.32 2km6A12 GLN 98 HA 0.01 0.13 0.42 -0.75 4.36 4.16 2km6A12 GLN 98 HB2 0.01 0.08 0.06 -0.04 2.15 2.26 2km6A12 GLN 98 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2km6A12 GLN 98 HG2 0.01 0.20 -0.01 -0.04 2.40 2.56 2km6A12 GLN 98 HG3 0.01 0.00 -0.02 -0.04 2.39 2.34 2km6A12 GLN 98 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 2km6A12 GLN 98 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54