============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 9.473 3.696 4.638 -99.200 -91.000 PHE 18 1.000 5.427 -7.255 3.685 -99.200 -91.000 TYR 35 0.840 -1.847 9.634 2.186 -99.200 -91.000 TYR 39 0.840 -5.504 -4.402 -2.098 -99.200 -91.000 TRP 48 1.040 -5.161 -2.390 -11.095 -99.200 -91.000 TRP6 48 1.020 -3.213 -1.893 -9.787 -99.200 -91.000 HIS 59 0.900 -1.682 1.620 10.347 -99.200 -91.000 HIS 64 0.900 -6.812 -14.423 0.940 -99.200 -91.000 TRP 67 1.040 2.191 -17.199 3.375 -99.200 -91.000 TRP6 67 1.020 3.565 -15.752 4.705 -99.200 -91.000 TYR 71 0.840 -2.237 -9.920 -3.676 -99.200 -91.000 TYR 83 0.840 -7.920 12.227 -7.399 -99.200 -91.000 TYR 89 0.840 6.588 -1.459 -1.662 -99.200 -91.000 PHE 91 1.000 4.895 -6.058 -1.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbgA4 ARG 1 H 0.00 0.00 0.32 -0.55 8.46 8.23 2kbgA4 ARG 1 HA -0.00 -0.20 0.22 -0.75 4.34 3.60 2kbgA4 ARG 1 HB2 0.00 -0.04 0.06 -0.04 1.90 1.88 2kbgA4 ARG 1 HB3 0.00 -0.01 -0.01 -0.04 1.80 1.73 2kbgA4 ARG 1 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 2kbgA4 ARG 1 HG3 0.00 -0.04 0.16 -0.04 1.67 1.75 2kbgA4 ARG 1 HD2 0.00 0.01 0.04 -0.04 3.22 3.23 2kbgA4 ARG 1 HD3 0.00 -0.03 0.06 -0.04 3.22 3.21 2kbgA4 GLU 2 H 0.00 -0.22 0.12 -0.55 8.60 7.96 2kbgA4 GLU 2 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 2kbgA4 GLU 2 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 2kbgA4 GLU 2 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2kbgA4 GLU 2 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 2kbgA4 GLU 2 HG3 0.00 -0.05 0.15 -0.04 2.34 2.41 2kbgA4 PRO 3 HA 0.01 0.39 0.69 -0.51 4.44 5.01 2kbgA4 PRO 3 HB2 0.01 -0.07 0.15 -0.04 2.28 2.33 2kbgA4 PRO 3 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 2kbgA4 PRO 3 HG2 0.01 -0.04 -0.05 -0.04 2.03 1.91 2kbgA4 PRO 3 HG3 0.01 -0.03 0.05 -0.04 2.03 2.02 2kbgA4 PRO 3 HD2 0.01 0.01 0.08 -0.04 3.68 3.74 2kbgA4 PRO 3 HD3 0.01 0.00 -0.13 -0.04 3.65 3.49 2kbgA4 SER 4 H 0.02 0.25 0.17 -0.55 8.46 8.34 2kbgA4 SER 4 HA 0.02 0.06 0.49 -0.75 4.49 4.30 2kbgA4 SER 4 HB2 0.02 0.06 0.12 -0.04 3.95 4.10 2kbgA4 SER 4 HB3 0.02 -0.17 -0.24 -0.04 3.93 3.50 2kbgA4 PRO 5 HA 0.03 -0.00 0.33 -0.51 4.44 4.29 2kbgA4 PRO 5 HB2 0.03 0.09 0.00 -0.04 2.28 2.36 2kbgA4 PRO 5 HB3 0.03 0.00 0.16 -0.04 2.02 2.17 2kbgA4 PRO 5 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 2kbgA4 PRO 5 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 2kbgA4 PRO 5 HD2 0.02 0.11 0.21 -0.04 3.68 3.97 2kbgA4 PRO 5 HD3 0.02 0.10 0.17 -0.04 3.65 3.90 2kbgA4 PRO 6 HA 0.01 0.03 0.40 -0.51 4.44 4.37 2kbgA4 PRO 6 HB2 0.01 0.04 0.05 -0.04 2.28 2.34 2kbgA4 PRO 6 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 2kbgA4 PRO 6 HG2 0.07 0.05 0.11 -0.04 2.03 2.23 2kbgA4 PRO 6 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 2kbgA4 PRO 6 HD2 0.04 0.10 0.21 -0.04 3.68 3.98 2kbgA4 PRO 6 HD3 0.04 0.10 0.23 -0.04 3.65 3.98 2kbgA4 SER 7 H -0.07 0.08 0.12 -0.55 8.46 8.04 2kbgA4 SER 7 HA -0.15 0.19 0.68 -0.75 4.49 4.47 2kbgA4 SER 7 HB2 -0.01 0.05 -0.05 -0.04 3.95 3.90 2kbgA4 SER 7 HB3 -0.05 -0.09 0.22 -0.04 3.93 3.98 2kbgA4 ILE 8 H -0.30 0.09 -0.03 -0.55 8.25 7.46 2kbgA4 ILE 8 HA -0.37 0.38 0.82 -0.75 4.18 4.26 2kbgA4 ILE 8 HB -0.53 -0.01 0.07 -0.04 1.89 1.37 2kbgA4 ILE 8 HG12 -0.11 -0.24 -0.13 -0.04 1.49 0.97 2kbgA4 ILE 8 HG13 -0.02 0.02 -0.08 -0.04 1.21 1.08 2kbgA4 ILE 8 HG23 -0.38 0.00 -0.27 -0.04 0.93 0.25 2kbgA4 ILE 8 HD13 -0.02 0.04 -0.17 -0.04 0.88 0.68 2kbgA4 HIS 9 H -0.31 0.48 0.17 -0.55 8.41 8.20 2kbgA4 HIS 9 HA -0.17 0.14 0.90 -0.75 4.63 4.74 2kbgA4 HIS 9 HB2 -0.07 -0.04 0.18 -0.04 3.26 3.29 2kbgA4 HIS 9 HB3 -0.07 0.05 0.03 -0.04 3.20 3.17 2kbgA4 HIS 9 HD2 -0.05 0.02 -0.06 -0.04 6.97 6.83 2kbgA4 HIS 9 HE1 -0.03 0.03 -0.15 -0.04 7.75 7.55 2kbgA4 GLY 10 H -0.09 0.15 0.11 -0.55 8.43 8.06 2kbgA4 GLY 10 HA2 0.07 0.26 0.62 -0.51 4.01 4.45 2kbgA4 GLY 10 HA3 0.16 0.00 0.18 -0.51 4.01 3.84 2kbgA4 GLN 11 H -0.25 0.12 0.09 -0.55 8.47 7.89 2kbgA4 GLN 11 HA -0.26 0.16 0.60 -0.75 4.36 4.11 2kbgA4 GLN 11 HB2 -0.10 0.11 -0.22 -0.04 2.15 1.90 2kbgA4 GLN 11 HB3 -0.17 -0.08 0.04 -0.04 2.02 1.76 2kbgA4 GLN 11 HG2 -0.19 0.03 -0.29 -0.04 2.40 1.92 2kbgA4 GLN 11 HG3 -0.11 0.03 0.03 -0.04 2.39 2.30 2kbgA4 GLN 11 HE21 -0.06 0.02 -0.06 -0.04 6.97 6.83 2kbgA4 GLN 11 HE22 -0.06 -0.03 -0.06 -0.04 7.69 7.50 2kbgA4 PRO 12 HA -0.84 0.14 0.51 -0.51 4.44 3.74 2kbgA4 PRO 12 HB2 0.03 0.01 0.21 -0.04 2.28 2.49 2kbgA4 PRO 12 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2kbgA4 PRO 12 HG2 -0.05 0.01 0.13 -0.04 2.03 2.08 2kbgA4 PRO 12 HG3 0.05 0.03 0.10 -0.04 2.03 2.16 2kbgA4 PRO 12 HD2 -0.18 0.09 0.16 -0.04 3.68 3.71 2kbgA4 PRO 12 HD3 -0.19 0.13 0.12 -0.04 3.65 3.66 2kbgA4 SER 13 H -0.32 0.20 0.36 -0.55 8.46 8.15 2kbgA4 SER 13 HA -0.09 -0.00 0.25 -0.75 4.49 3.90 2kbgA4 SER 13 HB2 -0.09 -0.04 0.01 -0.04 3.95 3.79 2kbgA4 SER 13 HB3 -0.06 0.05 -0.22 -0.04 3.93 3.67 2kbgA4 SER 14 H -0.01 0.01 0.08 -0.55 8.46 7.99 2kbgA4 SER 14 HA 0.04 0.08 0.44 -0.75 4.49 4.29 2kbgA4 SER 14 HB2 0.03 -0.01 0.03 -0.04 3.95 3.96 2kbgA4 SER 14 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 2kbgA4 GLY 15 H 0.12 0.14 0.24 -0.55 8.43 8.38 2kbgA4 GLY 15 HA2 0.26 0.02 0.34 -0.51 4.01 4.11 2kbgA4 GLY 15 HA3 0.11 -0.02 0.62 -0.51 4.01 4.21 2kbgA4 LYS 16 H 0.05 0.04 0.17 -0.55 8.42 8.13 2kbgA4 LYS 16 HA -0.85 0.22 0.43 -0.75 4.32 3.37 2kbgA4 LYS 16 HB2 -0.30 -0.25 0.06 -0.04 1.87 1.34 2kbgA4 LYS 16 HB3 -0.92 0.11 0.01 -0.04 1.79 0.95 2kbgA4 LYS 16 HG2 0.12 0.11 -0.00 -0.04 1.46 1.64 2kbgA4 LYS 16 HG3 0.05 -0.02 0.15 -0.04 1.46 1.59 2kbgA4 LYS 16 HD2 -0.62 -0.04 0.02 -0.04 1.69 1.01 2kbgA4 LYS 16 HD3 0.32 0.08 0.05 -0.04 1.68 2.09 2kbgA4 LYS 16 HE2 -0.27 -0.37 0.13 -0.04 2.99 2.44 2kbgA4 LYS 16 HE3 -0.11 0.09 0.07 -0.04 2.99 3.00 2kbgA4 SER 17 H -0.04 0.02 -0.43 -0.55 8.46 7.46 2kbgA4 SER 17 HA -0.05 0.33 0.38 -0.75 4.49 4.41 2kbgA4 SER 17 HB2 -0.02 -0.07 -0.27 -0.04 3.95 3.55 2kbgA4 SER 17 HB3 -0.02 -0.13 -0.14 -0.04 3.93 3.59 2kbgA4 PHE 18 H 0.10 0.21 0.19 -0.55 8.34 8.28 2kbgA4 PHE 18 HA -0.00 0.21 0.99 -0.75 4.62 5.07 2kbgA4 PHE 18 HB2 0.10 0.09 0.00 -0.04 3.15 3.30 2kbgA4 PHE 18 HB3 0.09 -0.06 -0.05 -0.04 3.06 3.01 2kbgA4 PHE 18 HD2 -0.06 0.03 -0.20 -0.04 7.28 7.00 2kbgA4 PHE 18 HE2 -0.02 -0.00 -0.21 -0.04 7.38 7.10 2kbgA4 PHE 18 HZ 0.05 0.02 -0.13 -0.04 7.32 7.22 2kbgA4 LYS 19 H -0.23 0.66 0.32 -0.55 8.42 8.62 2kbgA4 LYS 19 HA 0.04 0.24 0.76 -0.75 4.32 4.61 2kbgA4 LYS 19 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.80 2kbgA4 LYS 19 HB3 -0.08 0.02 0.23 -0.04 1.79 1.91 2kbgA4 LYS 19 HG2 0.09 0.02 -0.25 -0.04 1.46 1.27 2kbgA4 LYS 19 HG3 0.06 -0.04 -0.09 -0.04 1.46 1.35 2kbgA4 LYS 19 HD2 -0.06 -0.02 -0.04 -0.04 1.69 1.54 2kbgA4 LYS 19 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 2kbgA4 LYS 19 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2kbgA4 LYS 19 HE3 -0.13 -0.01 -0.07 -0.04 2.99 2.74 2kbgA4 LEU 20 H 0.05 0.44 0.22 -0.55 8.37 8.54 2kbgA4 LEU 20 HA -0.03 0.28 0.60 -0.75 4.35 4.44 2kbgA4 LEU 20 HB2 0.02 -0.05 0.07 -0.04 1.64 1.63 2kbgA4 LEU 20 HB3 -0.07 -0.02 -0.15 -0.04 1.64 1.35 2kbgA4 LEU 20 HG 0.13 0.13 -0.08 -0.04 1.64 1.78 2kbgA4 LEU 20 HD13 0.17 -0.00 -0.10 -0.04 0.93 0.95 2kbgA4 LEU 20 HD23 0.09 -0.00 -0.24 -0.04 0.89 0.70 2kbgA4 SER 21 H -0.01 0.84 0.28 -0.55 8.46 9.02 2kbgA4 SER 21 HA 0.04 0.02 0.56 -0.75 4.49 4.36 2kbgA4 SER 21 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 2kbgA4 SER 21 HB3 0.11 -0.09 0.20 -0.04 3.93 4.11 2kbgA4 ILE 22 H -0.04 0.16 -0.30 -0.55 8.25 7.52 2kbgA4 ILE 22 HA -0.08 0.11 0.56 -0.75 4.18 4.01 2kbgA4 ILE 22 HB -0.32 -0.07 -0.01 -0.04 1.89 1.45 2kbgA4 ILE 22 HG12 -0.10 -0.04 -0.24 -0.04 1.49 1.07 2kbgA4 ILE 22 HG13 -0.17 -0.05 -0.12 -0.04 1.21 0.84 2kbgA4 ILE 22 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.78 2kbgA4 ILE 22 HD13 -0.01 0.04 -0.21 -0.04 0.88 0.66 2kbgA4 THR 23 H -0.08 0.60 0.26 -0.55 8.28 8.52 2kbgA4 THR 23 HA 0.01 0.06 0.67 -0.75 4.39 4.37 2kbgA4 THR 23 HB 0.01 0.07 0.20 -0.04 4.32 4.57 2kbgA4 THR 23 HG23 0.07 -0.02 -0.16 -0.04 1.22 1.07 2kbgA4 LYS 24 H 0.01 0.14 0.13 -0.55 8.42 8.14 2kbgA4 LYS 24 HA 0.07 -0.04 0.32 -0.75 4.32 3.92 2kbgA4 LYS 24 HB2 0.03 -0.02 0.15 -0.04 1.87 1.98 2kbgA4 LYS 24 HB3 0.04 0.01 0.01 -0.04 1.79 1.82 2kbgA4 LYS 24 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 2kbgA4 LYS 24 HG3 -0.01 0.03 0.13 -0.04 1.46 1.57 2kbgA4 LYS 24 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2kbgA4 LYS 24 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2kbgA4 LYS 24 HE2 -0.01 0.08 0.08 -0.04 2.99 3.10 2kbgA4 LYS 24 HE3 0.01 -0.05 0.09 -0.04 2.99 3.00 2kbgA4 GLN 25 H 0.12 0.03 0.19 -0.55 8.47 8.27 2kbgA4 GLN 25 HA 0.04 0.13 0.59 -0.75 4.36 4.38 2kbgA4 GLN 25 HB2 0.08 -0.11 0.01 -0.04 2.15 2.10 2kbgA4 GLN 25 HB3 0.04 0.05 -0.06 -0.04 2.02 2.01 2kbgA4 GLN 25 HG2 0.04 0.09 -0.05 -0.04 2.40 2.43 2kbgA4 GLN 25 HG3 0.06 0.28 0.02 -0.04 2.39 2.70 2kbgA4 GLN 25 HE21 0.02 0.48 -0.03 -0.04 6.97 7.41 2kbgA4 GLN 25 HE22 0.03 -0.12 -0.06 -0.04 7.69 7.50 2kbgA4 ASP 26 H 0.03 0.15 0.02 -0.55 8.40 8.05 2kbgA4 ASP 26 HA 0.02 -0.06 0.35 -0.75 4.63 4.19 2kbgA4 ASP 26 HB2 0.02 0.05 0.04 -0.04 2.71 2.78 2kbgA4 ASP 26 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 2kbgA4 ASP 27 H 0.02 0.06 0.23 -0.55 8.40 8.17 2kbgA4 ASP 27 HA 0.00 0.00 0.31 -0.75 4.63 4.19 2kbgA4 ASP 27 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 2kbgA4 ASP 27 HB3 0.02 0.04 0.12 -0.04 2.70 2.83 2kbgA4 GLY 28 H -0.01 0.06 0.08 -0.55 8.43 8.01 2kbgA4 GLY 28 HA2 -0.00 0.27 0.04 -0.51 4.01 3.81 2kbgA4 GLY 28 HA3 -0.01 -0.07 0.28 -0.51 4.01 3.71 2kbgA4 GLY 29 H -0.01 -0.20 -0.25 -0.55 8.43 7.42 2kbgA4 GLY 29 HA2 -0.00 0.15 0.23 -0.51 4.01 3.88 2kbgA4 GLY 29 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 2kbgA4 ALA 30 H -0.01 -0.00 0.04 -0.55 8.40 7.88 2kbgA4 ALA 30 HA -0.01 0.21 0.57 -0.75 4.34 4.37 2kbgA4 ALA 30 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.33 2kbgA4 PRO 31 HA 0.01 0.08 0.43 -0.51 4.44 4.45 2kbgA4 PRO 31 HB2 0.01 0.08 -0.05 -0.04 2.28 2.28 2kbgA4 PRO 31 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2kbgA4 PRO 31 HG2 -0.01 0.00 0.08 -0.04 2.03 2.07 2kbgA4 PRO 31 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2kbgA4 PRO 31 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 2kbgA4 PRO 31 HD3 -0.00 0.19 0.16 -0.04 3.65 3.95 2kbgA4 ILE 32 H 0.04 0.17 0.16 -0.55 8.25 8.07 2kbgA4 ILE 32 HA -0.04 0.13 0.61 -0.75 4.18 4.13 2kbgA4 ILE 32 HB 0.15 0.03 0.13 -0.04 1.89 2.15 2kbgA4 ILE 32 HG12 -0.20 -0.09 -0.31 -0.04 1.49 0.84 2kbgA4 ILE 32 HG13 -0.05 0.01 -0.23 -0.04 1.21 0.90 2kbgA4 ILE 32 HG23 -0.16 -0.02 -0.13 -0.04 0.93 0.58 2kbgA4 ILE 32 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 2kbgA4 LEU 33 H -0.03 0.56 0.41 -0.55 8.37 8.77 2kbgA4 LEU 33 HA 0.02 0.05 0.53 -0.75 4.35 4.19 2kbgA4 LEU 33 HB2 -0.03 0.04 0.15 -0.04 1.64 1.76 2kbgA4 LEU 33 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 2kbgA4 LEU 33 HG -0.04 0.04 0.12 -0.04 1.64 1.72 2kbgA4 LEU 33 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 2kbgA4 LEU 33 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 2kbgA4 GLU 34 H -0.00 0.32 0.20 -0.55 8.60 8.57 2kbgA4 GLU 34 HA 0.15 0.02 0.64 -0.75 4.29 4.34 2kbgA4 GLU 34 HB2 0.08 0.04 0.16 -0.04 2.09 2.33 2kbgA4 GLU 34 HB3 0.05 0.04 0.00 -0.04 1.99 2.04 2kbgA4 GLU 34 HG2 -0.00 -0.08 -0.11 -0.04 2.34 2.11 2kbgA4 GLU 34 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.21 2kbgA4 TYR 35 H 0.23 0.77 0.22 -0.55 8.29 8.96 2kbgA4 TYR 35 HA 0.03 0.20 1.02 -0.75 4.56 5.06 2kbgA4 TYR 35 HB2 0.01 -0.04 -0.02 -0.04 3.06 2.97 2kbgA4 TYR 35 HB3 0.03 0.02 -0.12 -0.04 2.98 2.87 2kbgA4 TYR 35 HD2 0.01 -0.09 -0.42 -0.04 7.15 6.61 2kbgA4 TYR 35 HE2 0.01 0.04 -0.11 -0.04 6.85 6.75 2kbgA4 ILE 36 H 0.04 0.69 0.34 -0.55 8.25 8.77 2kbgA4 ILE 36 HA 0.10 0.06 0.79 -0.75 4.18 4.38 2kbgA4 ILE 36 HB 0.09 0.03 0.22 -0.04 1.89 2.19 2kbgA4 ILE 36 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 2kbgA4 ILE 36 HG13 0.06 -0.06 -0.04 -0.04 1.21 1.13 2kbgA4 ILE 36 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 2kbgA4 ILE 36 HD13 0.18 0.02 -0.02 -0.04 0.88 1.01 2kbgA4 VAL 37 H 0.13 0.77 0.40 -0.55 8.24 8.99 2kbgA4 VAL 37 HA 0.16 0.27 1.02 -0.75 4.13 4.82 2kbgA4 VAL 37 HB 0.15 0.09 0.18 -0.04 2.12 2.50 2kbgA4 VAL 37 HG13 0.20 -0.02 -0.24 -0.04 0.97 0.87 2kbgA4 VAL 37 HG23 0.14 -0.01 -0.22 -0.04 0.95 0.81 2kbgA4 LYS 38 H 0.22 0.73 0.33 -0.55 8.42 9.15 2kbgA4 LYS 38 HA 0.23 0.27 1.06 -0.75 4.32 5.12 2kbgA4 LYS 38 HB2 0.15 -0.04 0.11 -0.04 1.87 2.05 2kbgA4 LYS 38 HB3 0.36 0.08 -0.02 -0.04 1.79 2.16 2kbgA4 LYS 38 HG2 0.11 0.01 -0.10 -0.04 1.46 1.44 2kbgA4 LYS 38 HG3 0.09 -0.06 -0.36 -0.04 1.46 1.08 2kbgA4 LYS 38 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.46 2kbgA4 LYS 38 HD3 -0.09 -0.01 -0.09 -0.04 1.68 1.44 2kbgA4 LYS 38 HE2 0.11 0.04 -0.15 -0.04 2.99 2.95 2kbgA4 LYS 38 HE3 0.06 -0.02 -0.16 -0.04 2.99 2.83 2kbgA4 TYR 39 H -0.07 0.33 0.13 -0.55 8.29 8.13 2kbgA4 TYR 39 HA 0.20 0.23 0.93 -0.75 4.56 5.16 2kbgA4 TYR 39 HB2 0.08 0.17 0.11 -0.04 3.06 3.38 2kbgA4 TYR 39 HB3 0.14 -0.11 -0.09 -0.04 2.98 2.88 2kbgA4 TYR 39 HD2 0.05 0.01 -0.27 -0.04 7.15 6.89 2kbgA4 TYR 39 HE2 -0.03 0.04 -0.17 -0.04 6.85 6.65 2kbgA4 ARG 40 H -0.20 0.41 0.31 -0.55 8.46 8.43 2kbgA4 ARG 40 HA -0.29 0.08 0.76 -0.75 4.34 4.13 2kbgA4 ARG 40 HB2 -0.74 -0.02 0.16 -0.04 1.90 1.26 2kbgA4 ARG 40 HB3 -1.37 0.02 0.02 -0.04 1.80 0.43 2kbgA4 ARG 40 HG2 -2.96 -0.05 -0.11 -0.04 1.67 -1.49 2kbgA4 ARG 40 HG3 -0.80 -0.11 -0.24 -0.04 1.67 0.48 2kbgA4 ARG 40 HD2 -0.58 0.38 -0.04 -0.04 3.22 2.94 2kbgA4 ARG 40 HD3 -1.43 -0.01 -0.06 -0.04 3.22 1.68 2kbgA4 SER 41 H -0.34 0.11 0.17 -0.55 8.46 7.86 2kbgA4 SER 41 HA -1.13 0.32 0.78 -0.75 4.49 3.71 2kbgA4 SER 41 HB2 -0.30 -0.07 0.16 -0.04 3.95 3.69 2kbgA4 SER 41 HB3 -0.47 -0.05 0.13 -0.04 3.93 3.49 2kbgA4 LYS 42 H -0.50 0.45 0.10 -0.55 8.42 7.92 2kbgA4 LYS 42 HA -0.23 0.16 0.37 -0.75 4.32 3.87 2kbgA4 LYS 42 HB2 -0.24 -0.10 0.07 -0.04 1.87 1.56 2kbgA4 LYS 42 HB3 -0.16 0.04 -0.02 -0.04 1.79 1.61 2kbgA4 LYS 42 HG2 -0.17 0.06 -0.08 -0.04 1.46 1.22 2kbgA4 LYS 42 HG3 -0.27 -0.02 -0.28 -0.04 1.46 0.84 2kbgA4 LYS 42 HD2 -0.20 -0.08 -0.06 -0.04 1.69 1.31 2kbgA4 LYS 42 HD3 -0.13 0.04 -0.08 -0.04 1.68 1.47 2kbgA4 LYS 42 HE2 -0.14 0.02 -0.18 -0.04 2.99 2.65 2kbgA4 LYS 42 HE3 -0.27 0.13 -0.36 -0.04 2.99 2.45 2kbgA4 ASP 43 H -0.26 0.01 -0.19 -0.55 8.40 7.41 2kbgA4 ASP 43 HA -0.11 0.08 0.41 -0.75 4.63 4.25 2kbgA4 ASP 43 HB2 -0.13 -0.01 0.11 -0.04 2.71 2.64 2kbgA4 ASP 43 HB3 -0.15 -0.04 0.01 -0.04 2.70 2.48 2kbgA4 LYS 44 H -0.21 0.15 -0.39 -0.55 8.42 7.42 2kbgA4 LYS 44 HA -0.09 0.17 0.85 -0.75 4.32 4.50 2kbgA4 LYS 44 HB2 -0.17 0.03 0.05 -0.04 1.87 1.73 2kbgA4 LYS 44 HB3 -0.11 -0.23 0.15 -0.04 1.79 1.56 2kbgA4 LYS 44 HG2 -0.07 0.05 -0.04 -0.04 1.46 1.35 2kbgA4 LYS 44 HG3 -0.11 -0.08 -0.42 -0.04 1.46 0.82 2kbgA4 LYS 44 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 2kbgA4 LYS 44 HD3 -0.06 0.03 -0.04 -0.04 1.68 1.57 2kbgA4 LYS 44 HE2 -0.13 -0.05 -0.04 -0.04 2.99 2.73 2kbgA4 LYS 44 HE3 -0.13 -0.02 0.01 -0.04 2.99 2.81 2kbgA4 GLU 45 H -0.07 -0.08 0.21 -0.55 8.60 8.12 2kbgA4 GLU 45 HA -0.12 0.22 0.58 -0.75 4.29 4.21 2kbgA4 GLU 45 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.97 2kbgA4 GLU 45 HB3 0.12 -0.00 0.10 -0.04 1.99 2.17 2kbgA4 GLU 45 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 2kbgA4 GLU 45 HG3 -0.05 0.04 -0.67 -0.04 2.34 1.63 2kbgA4 ASP 46 H -0.05 -0.10 0.19 -0.55 8.40 7.90 2kbgA4 ASP 46 HA 0.06 0.20 0.65 -0.75 4.63 4.79 2kbgA4 ASP 46 HB2 -0.00 -0.01 0.10 -0.04 2.71 2.76 2kbgA4 ASP 46 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.69 2kbgA4 GLN 47 H -0.10 0.07 -0.28 -0.55 8.47 7.62 2kbgA4 GLN 47 HA 0.05 0.17 0.74 -0.75 4.36 4.57 2kbgA4 GLN 47 HB2 -0.11 -0.08 -0.01 -0.04 2.15 1.91 2kbgA4 GLN 47 HB3 -0.06 0.03 -0.08 -0.04 2.02 1.87 2kbgA4 GLN 47 HG2 -0.02 -0.06 -0.58 -0.04 2.40 1.70 2kbgA4 GLN 47 HG3 -0.03 -0.02 -0.09 -0.04 2.39 2.21 2kbgA4 GLN 47 HE21 0.01 0.15 0.07 -0.04 6.97 7.17 2kbgA4 GLN 47 HE22 0.02 -0.05 0.06 -0.04 7.69 7.68 2kbgA4 TRP 48 H 0.14 0.21 0.01 -0.55 7.97 7.79 2kbgA4 TRP 48 HA -0.10 0.15 0.74 -0.75 4.62 4.65 2kbgA4 TRP 48 HB2 -0.05 -0.04 -0.01 -0.04 3.23 3.09 2kbgA4 TRP 48 HB3 -0.06 0.07 -0.09 -0.04 3.23 3.11 2kbgA4 TRP 48 HD1 -0.04 -0.04 -0.42 -0.04 7.22 6.68 2kbgA4 TRP 48 HE1 -0.03 0.04 -0.09 -0.04 10.20 10.08 2kbgA4 TRP 48 HE3 -0.02 0.01 -0.40 -0.04 7.59 7.14 2kbgA4 TRP 48 HZ2 -0.02 0.00 -0.08 -0.04 7.44 7.30 2kbgA4 TRP 48 HZ3 0.06 0.18 -0.24 -0.04 7.13 7.09 2kbgA4 TRP 48 HH2 0.01 -0.02 -0.16 -0.04 7.19 6.98 2kbgA4 LEU 49 H -0.27 0.39 0.20 -0.55 8.37 8.14 2kbgA4 LEU 49 HA -0.10 0.03 0.53 -0.75 4.35 4.05 2kbgA4 LEU 49 HB2 -1.32 0.10 0.15 -0.04 1.64 0.54 2kbgA4 LEU 49 HB3 -0.36 0.01 0.14 -0.04 1.64 1.38 2kbgA4 LEU 49 HG -0.29 -0.03 0.09 -0.04 1.64 1.38 2kbgA4 LEU 49 HD13 -0.11 0.00 0.00 -0.04 0.93 0.78 2kbgA4 LEU 49 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 2kbgA4 GLU 50 H -0.02 0.14 0.26 -0.55 8.60 8.43 2kbgA4 GLU 50 HA 0.10 0.28 1.02 -0.75 4.29 4.93 2kbgA4 GLU 50 HB2 0.07 -0.04 -0.01 -0.04 2.09 2.07 2kbgA4 GLU 50 HB3 0.06 0.06 -0.04 -0.04 1.99 2.02 2kbgA4 GLU 50 HG2 0.05 -0.02 0.11 -0.04 2.34 2.44 2kbgA4 GLU 50 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 2kbgA4 LYS 51 H 0.15 0.59 0.30 -0.55 8.42 8.90 2kbgA4 LYS 51 HA 0.11 0.05 0.82 -0.75 4.32 4.55 2kbgA4 LYS 51 HB2 0.27 0.04 -0.08 -0.04 1.87 2.05 2kbgA4 LYS 51 HB3 0.24 0.06 0.05 -0.04 1.79 2.09 2kbgA4 LYS 51 HG2 0.05 -0.06 -0.10 -0.04 1.46 1.31 2kbgA4 LYS 51 HG3 0.06 0.09 -0.34 -0.04 1.46 1.23 2kbgA4 LYS 51 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.67 2kbgA4 LYS 51 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 2kbgA4 LYS 51 HE2 0.05 0.08 0.12 -0.04 2.99 3.20 2kbgA4 LYS 51 HE3 0.08 0.04 0.16 -0.04 2.99 3.23 2kbgA4 LYS 52 H 0.07 0.13 0.16 -0.55 8.42 8.23 2kbgA4 LYS 52 HA 0.08 0.13 0.77 -0.75 4.32 4.54 2kbgA4 LYS 52 HB2 0.04 -0.01 0.11 -0.04 1.87 1.98 2kbgA4 LYS 52 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 2kbgA4 LYS 52 HG2 0.06 -0.06 0.01 -0.04 1.46 1.43 2kbgA4 LYS 52 HG3 0.04 0.02 0.01 -0.04 1.46 1.50 2kbgA4 LYS 52 HD2 0.06 0.02 -0.03 -0.04 1.69 1.70 2kbgA4 LYS 52 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.62 2kbgA4 LYS 52 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 2kbgA4 LYS 52 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 2kbgA4 VAL 53 H 0.10 0.34 0.35 -0.55 8.24 8.47 2kbgA4 VAL 53 HA 0.01 0.14 0.91 -0.75 4.13 4.44 2kbgA4 VAL 53 HB 0.10 -0.01 0.12 -0.04 2.12 2.29 2kbgA4 VAL 53 HG13 -0.08 0.04 0.12 -0.04 0.97 1.01 2kbgA4 VAL 53 HG23 0.02 0.03 -0.27 -0.04 0.95 0.69 2kbgA4 GLN 54 H -0.00 0.17 0.26 -0.55 8.47 8.35 2kbgA4 GLN 54 HA 0.05 0.23 0.73 -0.75 4.36 4.61 2kbgA4 GLN 54 HB2 0.01 0.10 0.20 -0.04 2.15 2.42 2kbgA4 GLN 54 HB3 0.00 -0.15 0.21 -0.04 2.02 2.04 2kbgA4 GLN 54 HG2 0.01 0.08 0.07 -0.04 2.40 2.52 2kbgA4 GLN 54 HG3 0.02 -0.12 0.17 -0.04 2.39 2.42 2kbgA4 GLN 54 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 2kbgA4 GLN 54 HE22 0.02 0.04 0.04 -0.04 7.69 7.74 2kbgA4 GLY 55 H 0.07 0.45 0.24 -0.55 8.43 8.65 2kbgA4 GLY 55 HA2 0.21 0.04 0.27 -0.51 4.01 4.01 2kbgA4 GLY 55 HA3 0.13 0.31 0.22 -0.51 4.01 4.16 2kbgA4 ASN 56 H 0.01 -0.12 -0.58 -0.55 8.53 7.29 2kbgA4 ASN 56 HA -0.01 0.25 0.79 -0.75 4.76 5.03 2kbgA4 ASN 56 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.79 2kbgA4 ASN 56 HB3 0.00 0.05 0.04 -0.04 2.79 2.84 2kbgA4 ASN 56 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.98 2kbgA4 ASN 56 HD22 0.02 0.03 -0.03 -0.04 7.74 7.71 2kbgA4 LYS 57 H -0.03 0.01 -0.14 -0.55 8.42 7.71 2kbgA4 LYS 57 HA 0.05 0.09 0.43 -0.75 4.32 4.13 2kbgA4 LYS 57 HB2 -0.05 -0.02 0.31 -0.04 1.87 2.07 2kbgA4 LYS 57 HB3 -0.09 0.13 0.12 -0.04 1.79 1.91 2kbgA4 LYS 57 HG2 0.03 0.07 0.10 -0.04 1.46 1.61 2kbgA4 LYS 57 HG3 0.01 -0.06 0.10 -0.04 1.46 1.47 2kbgA4 LYS 57 HD2 -0.03 -0.37 0.23 -0.04 1.69 1.48 2kbgA4 LYS 57 HD3 -0.12 0.15 0.16 -0.04 1.68 1.84 2kbgA4 LYS 57 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 2kbgA4 LYS 57 HE3 -0.02 0.03 0.09 -0.04 2.99 3.05 2kbgA4 ASP 58 H -0.17 0.14 -0.13 -0.55 8.40 7.69 2kbgA4 ASP 58 HA -0.25 0.02 0.30 -0.75 4.63 3.94 2kbgA4 ASP 58 HB2 -0.03 0.18 -0.26 -0.04 2.71 2.57 2kbgA4 ASP 58 HB3 -0.05 0.09 0.25 -0.04 2.70 2.95 2kbgA4 HIS 59 H -0.10 0.09 -0.23 -0.55 8.41 7.62 2kbgA4 HIS 59 HA -0.06 0.07 0.45 -0.75 4.63 4.35 2kbgA4 HIS 59 HB2 -0.04 -0.03 0.06 -0.04 3.26 3.21 2kbgA4 HIS 59 HB3 -0.05 0.25 -0.46 -0.04 3.20 2.89 2kbgA4 HIS 59 HD2 -0.03 -0.02 -0.28 -0.04 6.97 6.60 2kbgA4 HIS 59 HE1 -0.02 -0.03 -0.06 -0.04 7.75 7.59 2kbgA4 ILE 60 H -0.02 0.32 0.08 -0.55 8.25 8.09 2kbgA4 ILE 60 HA -0.40 0.09 0.62 -0.75 4.18 3.73 2kbgA4 ILE 60 HB -0.08 0.01 -0.16 -0.04 1.89 1.62 2kbgA4 ILE 60 HG12 -0.08 -0.10 -0.44 -0.04 1.49 0.83 2kbgA4 ILE 60 HG13 -0.03 0.08 0.04 -0.04 1.21 1.25 2kbgA4 ILE 60 HG23 -0.11 0.02 -0.03 -0.04 0.93 0.77 2kbgA4 ILE 60 HD13 0.02 0.01 -0.14 -0.04 0.88 0.72 2kbgA4 ILE 61 H -0.11 0.20 0.09 -0.55 8.25 7.89 2kbgA4 ILE 61 HA 0.00 0.24 0.83 -0.75 4.18 4.49 2kbgA4 ILE 61 HB -0.00 -0.00 0.11 -0.04 1.89 1.95 2kbgA4 ILE 61 HG12 0.10 -0.05 -0.18 -0.04 1.49 1.32 2kbgA4 ILE 61 HG13 0.09 0.02 -0.09 -0.04 1.21 1.19 2kbgA4 ILE 61 HG23 0.00 -0.00 -0.23 -0.04 0.93 0.65 2kbgA4 ILE 61 HD13 0.10 0.04 -0.30 -0.04 0.88 0.68 2kbgA4 LEU 62 H -0.04 0.35 0.09 -0.55 8.37 8.22 2kbgA4 LEU 62 HA -0.16 0.14 0.81 -0.75 4.35 4.38 2kbgA4 LEU 62 HB2 -0.18 -0.02 0.14 -0.04 1.64 1.55 2kbgA4 LEU 62 HB3 -0.47 0.09 -0.06 -0.04 1.64 1.16 2kbgA4 LEU 62 HG -0.13 -0.03 -0.20 -0.04 1.64 1.24 2kbgA4 LEU 62 HD13 -0.33 0.01 -0.11 -0.04 0.93 0.46 2kbgA4 LEU 62 HD23 -0.36 0.02 -0.20 -0.04 0.89 0.31 2kbgA4 GLU 63 H -0.07 0.20 0.08 -0.55 8.60 8.27 2kbgA4 GLU 63 HA -0.05 0.01 0.48 -0.75 4.29 3.98 2kbgA4 GLU 63 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 2kbgA4 GLU 63 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 2kbgA4 GLU 63 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 2kbgA4 GLU 63 HG3 -0.02 0.03 -0.13 -0.04 2.34 2.18 2kbgA4 HIS 64 H -0.01 0.02 0.08 -0.55 8.41 7.95 2kbgA4 HIS 64 HA -0.08 -0.08 0.35 -0.75 4.63 4.06 2kbgA4 HIS 64 HB2 -0.04 -0.06 -0.20 -0.04 3.26 2.92 2kbgA4 HIS 64 HB3 -0.07 0.25 0.33 -0.04 3.20 3.66 2kbgA4 HIS 64 HD2 0.01 0.04 0.02 -0.04 6.97 7.00 2kbgA4 HIS 64 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2kbgA4 LEU 65 H -0.30 -0.03 0.01 -0.55 8.37 7.50 2kbgA4 LEU 65 HA -0.62 0.20 0.72 -0.75 4.35 3.90 2kbgA4 LEU 65 HB2 -0.33 0.13 0.00 -0.04 1.64 1.41 2kbgA4 LEU 65 HB3 -0.28 0.03 0.06 -0.04 1.64 1.42 2kbgA4 LEU 65 HG -0.23 -0.13 -0.35 -0.04 1.64 0.89 2kbgA4 LEU 65 HD13 -0.02 0.03 0.05 -0.04 0.93 0.95 2kbgA4 LEU 65 HD23 -0.59 0.01 -0.35 -0.04 0.89 -0.08 2kbgA4 GLN 66 H -0.41 -0.18 -0.03 -0.55 8.47 7.31 2kbgA4 GLN 66 HA -0.23 -0.08 0.38 -0.75 4.36 3.68 2kbgA4 GLN 66 HB2 -0.04 0.29 -0.27 -0.04 2.15 2.09 2kbgA4 GLN 66 HB3 -0.04 -0.15 0.03 -0.04 2.02 1.82 2kbgA4 GLN 66 HG2 -0.15 -0.03 0.00 -0.04 2.40 2.18 2kbgA4 GLN 66 HG3 -0.49 -0.03 -0.24 -0.04 2.39 1.59 2kbgA4 GLN 66 HE21 -0.20 0.03 -0.11 -0.04 6.97 6.64 2kbgA4 GLN 66 HE22 0.06 -0.00 -0.07 -0.04 7.69 7.64 2kbgA4 TRP 67 H 0.17 0.04 0.16 -0.55 7.97 7.79 2kbgA4 TRP 67 HA 0.02 0.31 0.58 -0.75 4.62 4.79 2kbgA4 TRP 67 HB2 0.01 -0.13 0.10 -0.04 3.23 3.16 2kbgA4 TRP 67 HB3 0.02 0.18 0.06 -0.04 3.23 3.45 2kbgA4 TRP 67 HD1 0.00 -0.05 0.08 -0.04 7.22 7.22 2kbgA4 TRP 67 HE1 0.02 -0.05 0.00 -0.04 10.20 10.13 2kbgA4 TRP 67 HE3 0.06 0.33 -0.21 -0.04 7.59 7.73 2kbgA4 TRP 67 HZ2 0.03 -0.14 -0.24 -0.04 7.44 7.06 2kbgA4 TRP 67 HZ3 0.10 -0.00 -0.06 -0.04 7.13 7.13 2kbgA4 TRP 67 HH2 0.05 0.09 -0.09 -0.04 7.19 7.20 2kbgA4 THR 68 H 0.12 -0.04 -0.03 -0.55 8.28 7.78 2kbgA4 THR 68 HA 0.07 0.25 0.72 -0.75 4.39 4.67 2kbgA4 THR 68 HB 0.03 0.03 0.18 -0.04 4.32 4.52 2kbgA4 THR 68 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.22 2kbgA4 MET 69 H -0.01 0.32 -0.46 -0.55 8.47 7.77 2kbgA4 MET 69 HA -0.11 0.05 0.74 -0.75 4.52 4.44 2kbgA4 MET 69 HB2 -0.09 0.01 -0.08 -0.04 2.15 1.96 2kbgA4 MET 69 HB3 -0.05 -0.02 -0.05 -0.04 2.03 1.87 2kbgA4 MET 69 HG2 -0.44 0.20 -0.18 -0.04 2.63 2.17 2kbgA4 MET 69 HG3 -0.35 -0.17 0.14 -0.04 2.56 2.15 2kbgA4 MET 69 HE3 -0.18 -0.05 0.05 -0.04 2.10 1.89 2kbgA4 GLY 70 H -0.22 0.04 0.19 -0.55 8.43 7.89 2kbgA4 GLY 70 HA2 -0.23 0.09 0.85 -0.51 4.01 4.21 2kbgA4 GLY 70 HA3 -0.25 -0.00 0.41 -0.51 4.01 3.66 2kbgA4 TYR 71 H -0.43 0.44 0.32 -0.55 8.29 8.07 2kbgA4 TYR 71 HA -0.23 0.15 0.92 -0.75 4.56 4.65 2kbgA4 TYR 71 HB2 -0.39 0.01 0.01 -0.04 3.06 2.65 2kbgA4 TYR 71 HB3 -0.16 0.02 -0.06 -0.04 2.98 2.74 2kbgA4 TYR 71 HD2 -0.11 0.08 -0.27 -0.04 7.15 6.81 2kbgA4 TYR 71 HE2 -0.09 -0.02 -0.15 -0.04 6.85 6.54 2kbgA4 GLU 72 H -0.13 0.54 0.32 -0.55 8.60 8.79 2kbgA4 GLU 72 HA -0.04 0.10 0.96 -0.75 4.29 4.56 2kbgA4 GLU 72 HB2 0.02 -0.03 0.00 -0.04 2.09 2.04 2kbgA4 GLU 72 HB3 0.10 0.04 0.09 -0.04 1.99 2.18 2kbgA4 GLU 72 HG2 -0.14 -0.08 -0.17 -0.04 2.34 1.91 2kbgA4 GLU 72 HG3 -0.22 0.07 -0.10 -0.04 2.34 2.04 2kbgA4 VAL 73 H 0.20 0.76 0.43 -0.55 8.24 9.08 2kbgA4 VAL 73 HA 0.36 0.16 0.96 -0.75 4.13 4.87 2kbgA4 VAL 73 HB 0.38 -0.05 0.06 -0.04 2.12 2.46 2kbgA4 VAL 73 HG13 0.23 -0.02 -0.14 -0.04 0.97 1.00 2kbgA4 VAL 73 HG23 0.35 0.05 -0.35 -0.04 0.95 0.96 2kbgA4 GLN 74 H 0.35 0.58 0.25 -0.55 8.47 9.09 2kbgA4 GLN 74 HA 0.16 0.22 1.06 -0.75 4.36 5.05 2kbgA4 GLN 74 HB2 0.12 -0.02 -0.07 -0.04 2.15 2.14 2kbgA4 GLN 74 HB3 0.12 0.04 0.21 -0.04 2.02 2.35 2kbgA4 GLN 74 HG2 -0.00 -0.02 -0.32 -0.04 2.40 2.01 2kbgA4 GLN 74 HG3 0.01 0.01 -0.16 -0.04 2.39 2.21 2kbgA4 GLN 74 HE21 -0.12 0.00 -0.13 -0.04 6.97 6.68 2kbgA4 GLN 74 HE22 -0.24 -0.02 -0.09 -0.04 7.69 7.31 2kbgA4 ILE 75 H 0.13 0.85 0.32 -0.55 8.25 9.00 2kbgA4 ILE 75 HA 0.14 0.14 0.79 -0.75 4.18 4.50 2kbgA4 ILE 75 HB 0.12 0.06 0.22 -0.04 1.89 2.24 2kbgA4 ILE 75 HG12 0.11 0.00 -0.11 -0.04 1.49 1.45 2kbgA4 ILE 75 HG13 0.17 0.02 -0.10 -0.04 1.21 1.25 2kbgA4 ILE 75 HG23 0.20 -0.02 -0.19 -0.04 0.93 0.88 2kbgA4 ILE 75 HD13 0.15 -0.00 -0.27 -0.04 0.88 0.72 2kbgA4 THR 76 H 0.08 0.44 0.19 -0.55 8.28 8.44 2kbgA4 THR 76 HA -0.01 0.13 0.88 -0.75 4.39 4.64 2kbgA4 THR 76 HB 0.06 -0.02 0.17 -0.04 4.32 4.48 2kbgA4 THR 76 HG23 0.08 0.01 -0.09 -0.04 1.22 1.17 2kbgA4 ALA 77 H -0.15 0.36 0.15 -0.55 8.40 8.21 2kbgA4 ALA 77 HA -0.82 0.12 0.84 -0.75 4.34 3.74 2kbgA4 ALA 77 HB3 -0.56 0.01 0.07 -0.04 1.41 0.89 2kbgA4 ALA 78 H -0.25 0.67 0.40 -0.55 8.40 8.67 2kbgA4 ALA 78 HA -0.24 0.15 0.69 -0.75 4.34 4.19 2kbgA4 ALA 78 HB3 -0.19 -0.01 0.16 -0.04 1.41 1.32 2kbgA4 ASN 79 H -0.17 0.06 -0.12 -0.55 8.53 7.76 2kbgA4 ASN 79 HA -0.08 0.28 0.92 -0.75 4.76 5.13 2kbgA4 ASN 79 HB2 -0.05 -0.18 -0.04 -0.04 2.88 2.57 2kbgA4 ASN 79 HB3 -0.06 0.16 -0.40 -0.04 2.79 2.45 2kbgA4 ASN 79 HD21 -0.03 -0.07 -0.00 -0.04 7.03 6.88 2kbgA4 ASN 79 HD22 -0.04 0.06 -0.06 -0.04 7.74 7.67 2kbgA4 ARG 80 H -0.05 0.25 0.07 -0.55 8.46 8.17 2kbgA4 ARG 80 HA -0.06 0.11 0.31 -0.75 4.34 3.95 2kbgA4 ARG 80 HB2 -0.03 -0.04 0.05 -0.04 1.90 1.84 2kbgA4 ARG 80 HB3 -0.03 0.06 0.02 -0.04 1.80 1.81 2kbgA4 ARG 80 HG2 -0.03 0.03 0.06 -0.04 1.67 1.68 2kbgA4 ARG 80 HG3 -0.03 0.00 0.10 -0.04 1.67 1.70 2kbgA4 ARG 80 HD2 -0.02 0.01 0.04 -0.04 3.22 3.22 2kbgA4 ARG 80 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 2kbgA4 LEU 81 H -0.06 -0.08 -0.54 -0.55 8.37 7.14 2kbgA4 LEU 81 HA -0.04 0.11 0.37 -0.75 4.35 4.04 2kbgA4 LEU 81 HB2 -0.05 -0.14 -0.06 -0.04 1.64 1.34 2kbgA4 LEU 81 HB3 -0.02 0.11 -0.03 -0.04 1.64 1.65 2kbgA4 LEU 81 HG -0.02 -0.01 -0.07 -0.04 1.64 1.51 2kbgA4 LEU 81 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.89 2kbgA4 LEU 81 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.64 2kbgA4 GLY 82 H -0.18 -0.01 -0.34 -0.55 8.43 7.36 2kbgA4 GLY 82 HA2 -0.47 0.07 0.29 -0.51 4.01 3.39 2kbgA4 GLY 82 HA3 -0.43 0.19 0.78 -0.51 4.01 4.04 2kbgA4 TYR 83 H -0.06 0.26 -0.18 -0.55 8.29 7.75 2kbgA4 TYR 83 HA -0.07 0.28 0.65 -0.75 4.56 4.66 2kbgA4 TYR 83 HB2 -0.04 -0.01 -0.09 -0.04 3.06 2.87 2kbgA4 TYR 83 HB3 -0.06 0.01 -0.04 -0.04 2.98 2.86 2kbgA4 TYR 83 HD2 -0.04 -0.01 -0.12 -0.04 7.15 6.94 2kbgA4 TYR 83 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 2kbgA4 SER 84 H -0.00 0.51 0.23 -0.55 8.46 8.65 2kbgA4 SER 84 HA 0.01 0.13 0.94 -0.75 4.49 4.82 2kbgA4 SER 84 HB2 -0.04 -0.13 -0.07 -0.04 3.95 3.67 2kbgA4 SER 84 HB3 -0.04 0.07 0.05 -0.04 3.93 3.97 2kbgA4 GLU 85 H 0.01 0.11 0.12 -0.55 8.60 8.29 2kbgA4 GLU 85 HA 0.00 0.03 0.38 -0.75 4.29 3.95 2kbgA4 GLU 85 HB2 0.00 -0.04 0.02 -0.04 2.09 2.03 2kbgA4 GLU 85 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 2kbgA4 GLU 85 HG2 0.00 -0.04 0.12 -0.04 2.34 2.38 2kbgA4 GLU 85 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 2kbgA4 PRO 86 HA 0.01 0.05 0.70 -0.51 4.44 4.70 2kbgA4 PRO 86 HB2 0.00 0.01 -0.10 -0.04 2.28 2.15 2kbgA4 PRO 86 HB3 -0.01 -0.09 0.09 -0.04 2.02 1.97 2kbgA4 PRO 86 HG2 -0.02 0.00 -0.00 -0.04 2.03 1.97 2kbgA4 PRO 86 HG3 -0.05 0.01 -0.02 -0.04 2.03 1.93 2kbgA4 PRO 86 HD2 -0.01 0.06 0.15 -0.04 3.68 3.84 2kbgA4 PRO 86 HD3 -0.01 0.04 -0.07 -0.04 3.65 3.58 2kbgA4 THR 87 H 0.06 0.52 0.33 -0.55 8.28 8.64 2kbgA4 THR 87 HA 0.06 0.15 0.84 -0.75 4.39 4.69 2kbgA4 THR 87 HB 0.08 -0.08 0.10 -0.04 4.32 4.38 2kbgA4 THR 87 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 2kbgA4 VAL 88 H 0.07 0.25 0.14 -0.55 8.24 8.15 2kbgA4 VAL 88 HA 0.13 0.21 0.95 -0.75 4.13 4.67 2kbgA4 VAL 88 HB 0.08 0.01 0.04 -0.04 2.12 2.22 2kbgA4 VAL 88 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2kbgA4 VAL 88 HG23 0.05 -0.01 0.16 -0.04 0.95 1.12 2kbgA4 TYR 89 H 0.25 0.63 0.34 -0.55 8.29 8.96 2kbgA4 TYR 89 HA 0.08 0.11 0.86 -0.75 4.56 4.86 2kbgA4 TYR 89 HB2 0.05 -0.07 -0.04 -0.04 3.06 2.97 2kbgA4 TYR 89 HB3 0.12 -0.00 0.10 -0.04 2.98 3.15 2kbgA4 TYR 89 HD2 0.07 -0.01 -0.04 -0.04 7.15 7.12 2kbgA4 TYR 89 HE2 -0.59 0.00 -0.08 -0.04 6.85 6.14 2kbgA4 GLU 90 H -0.28 0.23 0.20 -0.55 8.60 8.20 2kbgA4 GLU 90 HA -0.12 0.10 1.01 -0.75 4.29 4.53 2kbgA4 GLU 90 HB2 -0.07 -0.01 -0.04 -0.04 2.09 1.92 2kbgA4 GLU 90 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.89 2kbgA4 GLU 90 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 2kbgA4 GLU 90 HG3 -0.07 0.00 0.19 -0.04 2.34 2.42 2kbgA4 PHE 91 H -0.28 0.39 0.20 -0.55 8.34 8.10 2kbgA4 PHE 91 HA -0.20 0.01 0.55 -0.75 4.62 4.23 2kbgA4 PHE 91 HB2 -0.19 0.03 0.09 -0.04 3.15 3.04 2kbgA4 PHE 91 HB3 -0.54 0.05 -0.27 -0.04 3.06 2.25 2kbgA4 PHE 91 HD2 -0.51 0.02 -0.18 -0.04 7.28 6.56 2kbgA4 PHE 91 HE2 -0.63 -0.01 -0.13 -0.04 7.38 6.58 2kbgA4 PHE 91 HZ -0.29 -0.03 -0.10 -0.04 7.32 6.86 2kbgA4 SER 92 H -0.08 0.11 0.13 -0.55 8.46 8.07 2kbgA4 SER 92 HA -0.36 -0.08 0.83 -0.75 4.49 4.13 2kbgA4 SER 92 HB2 -0.07 0.09 -0.05 -0.04 3.95 3.88 2kbgA4 SER 92 HB3 -0.13 -0.04 0.09 -0.04 3.93 3.81 2kbgA4 MET 93 H -0.14 0.06 0.03 -0.55 8.47 7.86 2kbgA4 MET 93 HA -0.03 0.13 0.75 -0.75 4.52 4.62 2kbgA4 MET 93 HB2 -0.06 -0.02 0.11 -0.04 2.15 2.14 2kbgA4 MET 93 HB3 -0.10 -0.01 0.13 -0.04 2.03 2.00 2kbgA4 MET 93 HG2 -0.22 -0.29 0.08 -0.04 2.63 2.16 2kbgA4 MET 93 HG3 -0.14 0.37 0.12 -0.04 2.56 2.87 2kbgA4 MET 93 HE3 -0.34 0.07 -0.06 -0.04 2.10 1.72 2kbgA4 PRO 94 HA 0.14 0.03 0.44 -0.51 4.44 4.54 2kbgA4 PRO 94 HB2 0.22 0.10 0.02 -0.04 2.28 2.58 2kbgA4 PRO 94 HB3 0.18 -0.04 0.08 -0.04 2.02 2.21 2kbgA4 PRO 94 HG2 0.59 0.03 -0.01 -0.04 2.03 2.60 2kbgA4 PRO 94 HG3 0.34 -0.01 0.05 -0.04 2.03 2.38 2kbgA4 PRO 94 HD2 0.22 0.08 0.20 -0.04 3.68 4.14 2kbgA4 PRO 94 HD3 0.21 0.16 0.20 -0.04 3.65 4.18 2kbgA4 PRO 95 HA 0.17 0.07 0.37 -0.51 4.44 4.53 2kbgA4 PRO 95 HB2 0.01 0.08 -0.02 -0.04 2.28 2.30 2kbgA4 PRO 95 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 2kbgA4 PRO 95 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 2kbgA4 PRO 95 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 2kbgA4 PRO 95 HD2 0.11 0.05 0.20 -0.04 3.68 4.00 2kbgA4 PRO 95 HD3 0.08 0.13 0.19 -0.04 3.65 4.02 2kbgA4 LYS 96 H 0.04 -0.01 0.10 -0.55 8.42 7.99 2kbgA4 LYS 96 HA -1.47 0.03 0.34 -0.75 4.32 2.47 2kbgA4 LYS 96 HB2 -0.26 -0.11 0.14 -0.04 1.87 1.59 2kbgA4 LYS 96 HB3 -0.20 -0.03 0.07 -0.04 1.79 1.58 2kbgA4 LYS 96 HG2 -0.23 -0.05 -0.02 -0.04 1.46 1.11 2kbgA4 LYS 96 HG3 -0.49 0.35 -0.13 -0.04 1.46 1.14 2kbgA4 LYS 96 HD2 -0.41 0.02 0.03 -0.04 1.69 1.29 2kbgA4 LYS 96 HD3 -1.42 -0.04 0.07 -0.04 1.68 0.25 2kbgA4 LYS 96 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 2kbgA4 LYS 96 HE3 -0.07 0.03 0.02 -0.04 2.99 2.94 2kbgA4 PRO 97 HA -0.21 0.10 0.44 -0.51 4.44 4.26 2kbgA4 PRO 97 HB2 -0.20 -0.08 -0.10 -0.04 2.28 1.87 2kbgA4 PRO 97 HB3 -0.24 0.07 0.06 -0.04 2.02 1.87 2kbgA4 PRO 97 HG2 -0.42 0.01 -0.03 -0.04 2.03 1.55 2kbgA4 PRO 97 HG3 -0.52 0.03 0.03 -0.04 2.03 1.53 2kbgA4 PRO 97 HD2 -1.50 0.00 0.18 -0.04 3.68 2.32 2kbgA4 PRO 97 HD3 -2.21 0.20 0.12 -0.04 3.65 1.72 2kbgA4 ASN 98 H -0.11 0.08 0.09 -0.55 8.53 8.04 2kbgA4 ASN 98 HA -0.10 0.15 0.55 -0.75 4.76 4.60 2kbgA4 ASN 98 HB2 -0.05 0.04 0.02 -0.04 2.88 2.85 2kbgA4 ASN 98 HB3 -0.06 0.04 0.08 -0.04 2.79 2.80 2kbgA4 ASN 98 HD21 -0.04 0.10 0.00 -0.04 7.03 7.05 2kbgA4 ASN 98 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.69 2kbgA4 ILE 99 H -0.06 0.06 -0.08 -0.55 8.25 7.62 2kbgA4 ILE 99 HA -0.06 0.05 0.34 -0.75 4.18 3.77 2kbgA4 ILE 99 HB -0.04 0.25 0.11 -0.04 1.89 2.17 2kbgA4 ILE 99 HG12 -0.02 -0.04 -0.10 -0.04 1.49 1.29 2kbgA4 ILE 99 HG13 -0.03 -0.01 -0.06 -0.04 1.21 1.08 2kbgA4 ILE 99 HG23 -0.03 -0.04 -0.06 -0.04 0.93 0.76 2kbgA4 ILE 99 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.81 2kbgA4 ILE 100 H -0.04 0.30 0.08 -0.55 8.25 8.03 2kbgA4 ILE 100 HA -0.02 0.06 0.39 -0.75 4.18 3.86 2kbgA4 ILE 100 HB -0.02 0.21 0.11 -0.04 1.89 2.16 2kbgA4 ILE 100 HG12 -0.01 0.23 -0.15 -0.04 1.49 1.52 2kbgA4 ILE 100 HG13 -0.01 -0.15 0.16 -0.04 1.21 1.17 2kbgA4 ILE 100 HG23 -0.03 -0.05 -0.28 -0.04 0.93 0.53 2kbgA4 ILE 100 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 2kbgA4 LYS 101 H -0.00 0.11 0.11 -0.55 8.42 8.08 2kbgA4 LYS 101 HA 0.01 0.00 0.40 -0.75 4.32 3.97 2kbgA4 LYS 101 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 2kbgA4 LYS 101 HB3 0.00 -0.00 0.16 -0.04 1.79 1.91 2kbgA4 LYS 101 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 2kbgA4 LYS 101 HG3 0.01 0.13 -0.19 -0.04 1.46 1.36 2kbgA4 LYS 101 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2kbgA4 LYS 101 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 2kbgA4 LYS 101 HE2 -0.00 0.09 -0.04 -0.04 2.99 3.00 2kbgA4 LYS 101 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2kbgA4 ASP 102 H 0.03 0.14 0.19 -0.55 8.40 8.21 2kbgA4 ASP 102 HA 0.05 0.14 0.45 -0.75 4.63 4.52 2kbgA4 ASP 102 HB2 0.01 0.00 0.00 -0.04 2.71 2.69 2kbgA4 ASP 102 HB3 0.11 0.04 0.07 -0.04 2.70 2.87