============================================================================= 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. TYR 24 0.840 -6.918 1.339 11.801 -99.200 -91.000 TRP 29 1.040 -11.821 3.874 5.073 -99.200 -91.000 TRP6 29 1.020 -12.090 3.589 7.400 -99.200 -91.000 HIS 30 0.900 -16.338 0.331 -1.125 -99.200 -91.000 PHE 34 1.000 -6.551 0.596 4.676 -99.200 -91.000 HIS 37 0.900 -4.549 9.436 3.124 -99.200 -91.000 PHE 48 1.000 -2.058 -0.917 6.506 -99.200 -91.000 PHE 56 1.000 0.431 9.079 4.709 -99.200 -91.000 TYR 61 0.840 3.752 6.525 9.734 -99.200 -91.000 HIS 65 0.900 7.766 10.204 13.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4kA2 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.58 1x4kA2 GLY 1 HA3 -0.00 -0.05 0.15 -0.51 4.01 3.60 1x4kA2 SER 2 H -0.00 0.07 0.05 -0.55 8.46 8.03 1x4kA2 SER 2 HA -0.01 0.05 0.51 -0.75 4.49 4.29 1x4kA2 SER 2 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.92 1x4kA2 SER 2 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 1x4kA2 SER 3 H -0.01 0.14 0.22 -0.55 8.46 8.27 1x4kA2 SER 3 HA -0.01 0.05 0.63 -0.75 4.49 4.41 1x4kA2 SER 3 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 1x4kA2 SER 3 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 1x4kA2 GLY 4 H -0.01 0.07 0.14 -0.55 8.43 8.09 1x4kA2 GLY 4 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1x4kA2 GLY 4 HA3 -0.01 0.00 0.30 -0.51 4.01 3.79 1x4kA2 SER 5 H -0.02 0.18 0.16 -0.55 8.46 8.24 1x4kA2 SER 5 HA -0.02 0.15 0.79 -0.75 4.49 4.65 1x4kA2 SER 5 HB2 -0.03 -0.03 -0.02 -0.04 3.95 3.84 1x4kA2 SER 5 HB3 -0.02 0.13 -0.16 -0.04 3.93 3.85 1x4kA2 SER 6 H -0.04 0.23 0.04 -0.55 8.46 8.15 1x4kA2 SER 6 HA -0.06 0.20 0.96 -0.75 4.49 4.83 1x4kA2 SER 6 HB2 -0.05 0.06 0.08 -0.04 3.95 4.00 1x4kA2 SER 6 HB3 -0.07 0.00 -0.05 -0.04 3.93 3.77 1x4kA2 GLY 7 H -0.10 0.25 0.10 -0.55 8.43 8.12 1x4kA2 GLY 7 HA2 -0.11 -0.07 0.98 -0.51 4.01 4.30 1x4kA2 GLY 7 HA3 -0.10 0.10 0.18 -0.51 4.01 3.68 1x4kA2 CYS 8 H -0.15 0.65 0.17 -0.55 8.50 8.62 1x4kA2 CYS 8 HA -0.40 0.20 0.45 -0.75 4.58 4.07 1x4kA2 CYS 8 HB2 -0.48 0.00 0.09 -0.04 2.97 2.54 1x4kA2 CYS 8 HB3 -0.02 -0.02 0.16 -0.04 2.97 3.05 1x4kA2 GLN 9 H -0.81 0.12 0.38 -0.55 8.47 7.61 1x4kA2 GLN 9 HA -0.30 0.25 0.93 -0.75 4.36 4.48 1x4kA2 GLN 9 HB2 -2.33 0.09 0.18 -0.04 2.15 0.04 1x4kA2 GLN 9 HB3 -0.23 0.05 -0.01 -0.04 2.02 1.79 1x4kA2 GLN 9 HG2 -0.72 0.02 0.03 -0.04 2.40 1.69 1x4kA2 GLN 9 HG3 -0.26 0.02 0.06 -0.04 2.39 2.17 1x4kA2 GLN 9 HE21 -0.20 -0.00 -0.03 -0.04 6.97 6.70 1x4kA2 GLN 9 HE22 -0.23 0.01 -0.14 -0.04 7.69 7.29 1x4kA2 GLU 10 H -0.26 -0.07 0.22 -0.55 8.60 7.95 1x4kA2 GLU 10 HA 0.19 0.21 0.46 -0.75 4.29 4.39 1x4kA2 GLU 10 HB2 0.43 -0.03 0.20 -0.04 2.09 2.65 1x4kA2 GLU 10 HB3 0.16 -0.16 0.18 -0.04 1.99 2.14 1x4kA2 GLU 10 HG2 0.15 0.06 0.11 -0.04 2.34 2.62 1x4kA2 GLU 10 HG3 0.10 0.03 -0.02 -0.04 2.34 2.41 1x4kA2 CYS 11 H 0.07 -0.05 -0.00 -0.55 8.50 7.97 1x4kA2 CYS 11 HA 0.02 0.29 0.67 -0.75 4.58 4.81 1x4kA2 CYS 11 HB2 0.01 0.08 0.08 -0.04 2.97 3.10 1x4kA2 CYS 11 HB3 0.03 0.02 0.02 -0.04 2.97 2.99 1x4kA2 LYS 12 H -0.04 -0.07 -0.91 -0.55 8.42 6.85 1x4kA2 LYS 12 HA -0.08 0.38 0.10 -0.75 4.32 3.96 1x4kA2 LYS 12 HB2 -0.01 0.07 -0.40 -0.04 1.87 1.48 1x4kA2 LYS 12 HB3 -0.03 -0.04 0.18 -0.04 1.79 1.86 1x4kA2 LYS 12 HG2 -0.03 -0.05 -0.00 -0.04 1.46 1.34 1x4kA2 LYS 12 HG3 -0.07 0.05 0.05 -0.04 1.46 1.45 1x4kA2 LYS 12 HD2 -0.02 0.12 0.06 -0.04 1.69 1.81 1x4kA2 LYS 12 HD3 -0.01 -0.08 -0.38 -0.04 1.68 1.17 1x4kA2 LYS 12 HE2 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1x4kA2 LYS 12 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 1x4kA2 LYS 13 H 0.03 -0.12 -0.29 -0.55 8.42 7.48 1x4kA2 LYS 13 HA 0.01 0.27 0.91 -0.75 4.32 4.76 1x4kA2 LYS 13 HB2 0.15 -0.16 -0.08 -0.04 1.87 1.74 1x4kA2 LYS 13 HB3 0.07 0.06 -0.04 -0.04 1.79 1.83 1x4kA2 LYS 13 HG2 0.01 0.37 -0.41 -0.04 1.46 1.40 1x4kA2 LYS 13 HG3 -0.00 -0.07 -0.09 -0.04 1.46 1.26 1x4kA2 LYS 13 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1x4kA2 LYS 13 HD3 0.00 -0.04 0.01 -0.04 1.68 1.60 1x4kA2 LYS 13 HE2 0.01 -0.14 0.13 -0.04 2.99 2.95 1x4kA2 LYS 13 HE3 0.00 0.26 0.06 -0.04 2.99 3.26 1x4kA2 THR 14 H 0.02 0.20 0.11 -0.55 8.28 8.06 1x4kA2 THR 14 HA -0.03 0.01 0.45 -0.75 4.39 4.07 1x4kA2 THR 14 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1x4kA2 THR 14 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.02 1x4kA2 ILE 15 H -0.09 0.23 0.37 -0.55 8.25 8.22 1x4kA2 ILE 15 HA 0.08 -0.04 0.50 -0.75 4.18 3.97 1x4kA2 ILE 15 HB -0.15 0.14 0.05 -0.04 1.89 1.89 1x4kA2 ILE 15 HG12 -1.31 -0.10 -0.08 -0.04 1.49 -0.04 1x4kA2 ILE 15 HG13 -0.36 -0.02 -0.05 -0.04 1.21 0.75 1x4kA2 ILE 15 HG23 -0.14 0.04 -0.23 -0.04 0.93 0.56 1x4kA2 ILE 15 HD13 -0.30 -0.02 -0.42 -0.04 0.88 0.10 1x4kA2 MET 16 H 0.10 0.16 0.23 -0.55 8.47 8.41 1x4kA2 MET 16 HA 0.01 0.04 0.30 -0.75 4.52 4.12 1x4kA2 MET 16 HB2 0.05 -0.09 0.10 -0.04 2.15 2.17 1x4kA2 MET 16 HB3 0.02 0.08 0.10 -0.04 2.03 2.19 1x4kA2 MET 16 HG2 0.04 0.07 0.14 -0.04 2.63 2.84 1x4kA2 MET 16 HG3 0.02 -0.03 0.07 -0.04 2.56 2.58 1x4kA2 MET 16 HE3 0.01 0.03 -0.09 -0.04 2.10 2.01 1x4kA2 PRO 17 HA -0.00 0.13 0.43 -0.51 4.44 4.49 1x4kA2 PRO 17 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 1x4kA2 PRO 17 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1x4kA2 PRO 17 HG2 0.00 0.01 0.03 -0.04 2.03 2.04 1x4kA2 PRO 17 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1x4kA2 PRO 17 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1x4kA2 PRO 17 HD3 0.00 0.15 0.17 -0.04 3.65 3.93 1x4kA2 GLY 18 H -0.00 0.14 0.09 -0.55 8.43 8.12 1x4kA2 GLY 18 HA2 0.00 -0.01 0.39 -0.51 4.01 3.88 1x4kA2 GLY 18 HA3 0.01 0.10 0.52 -0.51 4.01 4.12 1x4kA2 THR 19 H 0.02 0.50 -0.58 -0.55 8.28 7.67 1x4kA2 THR 19 HA 0.02 -0.01 0.34 -0.75 4.39 3.99 1x4kA2 THR 19 HB 0.04 0.02 0.02 -0.04 4.32 4.36 1x4kA2 THR 19 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.97 1x4kA2 ARG 20 H 0.02 0.07 0.16 -0.55 8.46 8.15 1x4kA2 ARG 20 HA 0.00 0.15 0.71 -0.75 4.34 4.45 1x4kA2 ARG 20 HB2 0.01 -0.07 0.17 -0.04 1.90 1.97 1x4kA2 ARG 20 HB3 -0.00 0.07 0.03 -0.04 1.80 1.86 1x4kA2 ARG 20 HG2 0.00 0.07 0.01 -0.04 1.67 1.71 1x4kA2 ARG 20 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1x4kA2 ARG 20 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1x4kA2 ARG 20 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1x4kA2 LYS 21 H -0.01 0.22 0.16 -0.55 8.42 8.23 1x4kA2 LYS 21 HA 0.00 0.15 0.86 -0.75 4.32 4.58 1x4kA2 LYS 21 HB2 -0.05 -0.13 -0.12 -0.04 1.87 1.53 1x4kA2 LYS 21 HB3 -0.05 0.06 -0.23 -0.04 1.79 1.52 1x4kA2 LYS 21 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 1x4kA2 LYS 21 HG3 -0.02 -0.04 -0.40 -0.04 1.46 0.97 1x4kA2 LYS 21 HD2 -0.07 -0.06 -0.20 -0.04 1.69 1.32 1x4kA2 LYS 21 HD3 -0.05 0.11 -0.14 -0.04 1.68 1.55 1x4kA2 LYS 21 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 1x4kA2 LYS 21 HE3 -0.02 -0.01 -0.14 -0.04 2.99 2.77 1x4kA2 MET 22 H 0.03 0.34 0.17 -0.55 8.47 8.46 1x4kA2 MET 22 HA -0.13 0.21 0.96 -0.75 4.52 4.80 1x4kA2 MET 22 HB2 -0.29 -0.06 0.17 -0.04 2.15 1.92 1x4kA2 MET 22 HB3 -0.82 0.06 -0.04 -0.04 2.03 1.19 1x4kA2 MET 22 HG2 -0.20 -0.04 -0.21 -0.04 2.63 2.14 1x4kA2 MET 22 HG3 -1.13 -0.00 -0.06 -0.04 2.56 1.33 1x4kA2 MET 22 HE3 -0.40 0.02 0.00 -0.04 2.10 1.68 1x4kA2 GLU 23 H -0.01 0.21 0.07 -0.55 8.60 8.33 1x4kA2 GLU 23 HA 0.17 0.30 0.76 -0.75 4.29 4.78 1x4kA2 GLU 23 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 1x4kA2 GLU 23 HB3 0.04 -0.02 -0.07 -0.04 1.99 1.90 1x4kA2 GLU 23 HG2 0.03 0.08 -0.17 -0.04 2.34 2.24 1x4kA2 GLU 23 HG3 0.01 -0.06 -0.14 -0.04 2.34 2.11 1x4kA2 TYR 24 H 0.48 0.88 0.20 -0.55 8.29 9.30 1x4kA2 TYR 24 HA 0.09 0.09 0.86 -0.75 4.56 4.85 1x4kA2 TYR 24 HB2 0.03 -0.01 -0.28 -0.04 3.06 2.76 1x4kA2 TYR 24 HB3 0.02 0.02 -0.01 -0.04 2.98 2.96 1x4kA2 TYR 24 HD2 0.10 0.00 -0.26 -0.04 7.15 6.96 1x4kA2 TYR 24 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1x4kA2 LYS 25 H -0.01 0.19 0.11 -0.55 8.42 8.15 1x4kA2 LYS 25 HA 0.11 0.04 0.34 -0.75 4.32 4.05 1x4kA2 LYS 25 HB2 0.42 0.19 -0.27 -0.04 1.87 2.16 1x4kA2 LYS 25 HB3 0.21 -0.00 0.29 -0.04 1.79 2.24 1x4kA2 LYS 25 HG2 0.17 -0.01 0.07 -0.04 1.46 1.65 1x4kA2 LYS 25 HG3 0.34 -0.04 0.01 -0.04 1.46 1.73 1x4kA2 LYS 25 HD2 0.31 0.01 -0.02 -0.04 1.69 1.96 1x4kA2 LYS 25 HD3 0.22 0.06 -0.06 -0.04 1.68 1.87 1x4kA2 LYS 25 HE2 0.12 -0.04 0.03 -0.04 2.99 3.07 1x4kA2 LYS 25 HE3 0.10 0.02 0.02 -0.04 2.99 3.08 1x4kA2 GLY 26 H 0.12 0.04 -0.40 -0.55 8.43 7.64 1x4kA2 GLY 26 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 1x4kA2 GLY 26 HA3 0.07 0.17 0.64 -0.51 4.01 4.38 1x4kA2 SER 27 H 0.23 0.32 -0.67 -0.55 8.46 7.79 1x4kA2 SER 27 HA -0.09 0.08 0.52 -0.75 4.49 4.24 1x4kA2 SER 27 HB2 0.43 0.15 0.08 -0.04 3.95 4.57 1x4kA2 SER 27 HB3 -0.85 -0.03 0.08 -0.04 3.93 3.09 1x4kA2 SER 28 H -0.45 0.24 0.22 -0.55 8.46 7.93 1x4kA2 SER 28 HA 0.20 0.42 0.97 -0.75 4.49 5.33 1x4kA2 SER 28 HB2 -0.19 0.17 -0.10 -0.04 3.95 3.78 1x4kA2 SER 28 HB3 -0.08 -0.13 -0.15 -0.04 3.93 3.53 1x4kA2 TRP 29 H 0.23 0.26 0.19 -0.55 7.97 8.09 1x4kA2 TRP 29 HA 0.01 -0.13 0.91 -0.75 4.62 4.65 1x4kA2 TRP 29 HB2 0.16 0.12 0.05 -0.04 3.23 3.52 1x4kA2 TRP 29 HB3 0.22 0.01 -0.12 -0.04 3.23 3.30 1x4kA2 TRP 29 HD1 0.10 -0.01 -0.03 -0.04 7.22 7.24 1x4kA2 TRP 29 HE1 0.05 0.08 -0.09 -0.04 10.20 10.21 1x4kA2 TRP 29 HE3 0.08 0.17 -0.33 -0.04 7.59 7.48 1x4kA2 TRP 29 HZ2 0.04 0.04 -0.05 -0.04 7.44 7.42 1x4kA2 TRP 29 HZ3 0.13 0.24 -0.16 -0.04 7.13 7.30 1x4kA2 TRP 29 HH2 0.07 0.06 -0.03 -0.04 7.19 7.24 1x4kA2 HIS 30 H 0.11 0.04 0.17 -0.55 8.41 8.19 1x4kA2 HIS 30 HA 0.06 0.18 0.40 -0.75 4.63 4.52 1x4kA2 HIS 30 HB2 0.08 -0.03 0.18 -0.04 3.26 3.45 1x4kA2 HIS 30 HB3 0.05 -0.05 0.09 -0.04 3.20 3.25 1x4kA2 HIS 30 HD2 0.01 0.05 0.02 -0.04 6.97 7.00 1x4kA2 HIS 30 HE1 -0.03 0.06 -0.20 -0.04 7.75 7.54 1x4kA2 GLU 31 H 0.16 0.28 0.25 -0.55 8.60 8.74 1x4kA2 GLU 31 HA 0.09 0.13 0.37 -0.75 4.29 4.13 1x4kA2 GLU 31 HB2 0.05 0.01 0.12 -0.04 2.09 2.22 1x4kA2 GLU 31 HB3 0.06 0.41 0.26 -0.04 1.99 2.68 1x4kA2 GLU 31 HG2 0.09 -0.16 0.07 -0.04 2.34 2.30 1x4kA2 GLU 31 HG3 0.05 0.03 -0.23 -0.04 2.34 2.15 1x4kA2 THR 32 H 0.15 -0.08 -0.55 -0.55 8.28 7.25 1x4kA2 THR 32 HA 0.05 0.25 0.76 -0.75 4.39 4.70 1x4kA2 THR 32 HB 0.01 0.07 0.06 -0.04 4.32 4.42 1x4kA2 THR 32 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 1x4kA2 CYS 33 H 0.21 0.09 -0.25 -0.55 8.50 8.00 1x4kA2 CYS 33 HA 0.11 0.23 0.68 -0.75 4.58 4.84 1x4kA2 CYS 33 HB2 0.33 -0.11 0.18 -0.04 2.97 3.32 1x4kA2 CYS 33 HB3 0.34 0.01 0.11 -0.04 2.97 3.39 1x4kA2 PHE 34 H 0.28 0.44 -0.21 -0.55 8.34 8.30 1x4kA2 PHE 34 HA -0.07 0.13 0.45 -0.75 4.62 4.37 1x4kA2 PHE 34 HB2 0.10 0.00 -0.05 -0.04 3.15 3.16 1x4kA2 PHE 34 HB3 -0.05 -0.00 -0.07 -0.04 3.06 2.90 1x4kA2 PHE 34 HD2 -0.33 -0.08 -0.06 -0.04 7.28 6.77 1x4kA2 PHE 34 HE2 -0.91 0.02 -0.11 -0.04 7.38 6.33 1x4kA2 PHE 34 HZ 0.19 0.01 -0.09 -0.04 7.32 7.39 1x4kA2 ILE 35 H -0.00 0.04 -1.27 -0.55 8.25 6.48 1x4kA2 ILE 35 HA -0.09 -0.06 0.08 -0.75 4.18 3.35 1x4kA2 ILE 35 HB -0.08 -0.16 -0.45 -0.04 1.89 1.16 1x4kA2 ILE 35 HG12 -0.06 0.04 -0.09 -0.04 1.49 1.35 1x4kA2 ILE 35 HG13 -0.07 0.01 -0.21 -0.04 1.21 0.90 1x4kA2 ILE 35 HG23 -0.01 -0.03 -0.24 -0.04 0.93 0.61 1x4kA2 ILE 35 HD13 -0.18 -0.06 -0.28 -0.04 0.88 0.33 1x4kA2 CYS 36 H -0.12 0.28 0.15 -0.55 8.50 8.27 1x4kA2 CYS 36 HA -0.25 0.24 0.50 -0.75 4.58 4.31 1x4kA2 CYS 36 HB2 -0.08 0.19 0.22 -0.04 2.97 3.26 1x4kA2 CYS 36 HB3 -0.06 -0.31 0.17 -0.04 2.97 2.72 1x4kA2 HIS 37 H -0.39 0.32 0.41 -0.55 8.41 8.20 1x4kA2 HIS 37 HA -0.22 0.28 0.83 -0.75 4.63 4.77 1x4kA2 HIS 37 HB2 -1.68 0.02 0.16 -0.04 3.26 1.72 1x4kA2 HIS 37 HB3 -0.23 0.04 0.07 -0.04 3.20 3.04 1x4kA2 HIS 37 HD2 -0.48 0.16 -0.06 -0.04 6.97 6.54 1x4kA2 HIS 37 HE1 -0.09 0.12 0.09 -0.04 7.75 7.84 1x4kA2 ARG 38 H -0.01 -0.16 0.16 -0.55 8.46 7.90 1x4kA2 ARG 38 HA 0.15 0.32 0.84 -0.75 4.34 4.90 1x4kA2 ARG 38 HB2 0.43 0.05 0.05 -0.04 1.90 2.38 1x4kA2 ARG 38 HB3 0.21 -0.21 0.19 -0.04 1.80 1.94 1x4kA2 ARG 38 HG2 0.10 -0.01 -0.15 -0.04 1.67 1.57 1x4kA2 ARG 38 HG3 0.11 0.09 0.01 -0.04 1.67 1.84 1x4kA2 ARG 38 HD2 0.11 0.03 -0.02 -0.04 3.22 3.30 1x4kA2 ARG 38 HD3 0.11 -0.08 0.03 -0.04 3.22 3.24 1x4kA2 CYS 39 H 0.04 -0.09 0.12 -0.55 8.50 8.03 1x4kA2 CYS 39 HA 0.02 0.27 0.60 -0.75 4.58 4.72 1x4kA2 CYS 39 HB2 0.01 0.10 0.05 -0.04 2.97 3.09 1x4kA2 CYS 39 HB3 0.04 0.02 0.05 -0.04 2.97 3.03 1x4kA2 GLN 40 H -0.04 -0.17 -0.48 -0.55 8.47 7.23 1x4kA2 GLN 40 HA -0.09 0.39 0.15 -0.75 4.36 4.06 1x4kA2 GLN 40 HB2 -0.03 0.17 -0.32 -0.04 2.15 1.94 1x4kA2 GLN 40 HB3 -0.05 -0.02 0.16 -0.04 2.02 2.07 1x4kA2 GLN 40 HG2 -0.06 -0.03 -0.41 -0.04 2.40 1.86 1x4kA2 GLN 40 HG3 -0.04 0.00 -0.15 -0.04 2.39 2.16 1x4kA2 GLN 40 HE21 -0.15 0.06 -0.01 -0.04 6.97 6.82 1x4kA2 GLN 40 HE22 -0.24 -0.03 0.02 -0.04 7.69 7.39 1x4kA2 GLN 41 H -0.05 -0.13 -0.08 -0.55 8.47 7.66 1x4kA2 GLN 41 HA -0.02 0.36 0.91 -0.75 4.36 4.86 1x4kA2 GLN 41 HB2 -0.01 -0.16 -0.06 -0.04 2.15 1.88 1x4kA2 GLN 41 HB3 -0.01 0.10 -0.07 -0.04 2.02 2.00 1x4kA2 GLN 41 HG2 -0.01 0.18 -0.19 -0.04 2.40 2.33 1x4kA2 GLN 41 HG3 -0.00 -0.04 -0.34 -0.04 2.39 1.96 1x4kA2 GLN 41 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1x4kA2 GLN 41 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1x4kA2 PRO 42 HA -0.01 0.05 0.27 -0.51 4.44 4.24 1x4kA2 PRO 42 HB2 0.02 0.05 0.11 -0.04 2.28 2.42 1x4kA2 PRO 42 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 1x4kA2 PRO 42 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1x4kA2 PRO 42 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1x4kA2 PRO 42 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1x4kA2 PRO 42 HD3 -0.01 0.21 0.17 -0.04 3.65 3.99 1x4kA2 ILE 43 H -0.08 0.34 0.21 -0.55 8.25 8.18 1x4kA2 ILE 43 HA -0.02 -0.03 0.22 -0.75 4.18 3.60 1x4kA2 ILE 43 HB -0.22 0.01 -0.01 -0.04 1.89 1.63 1x4kA2 ILE 43 HG12 -0.03 -0.11 -0.03 -0.04 1.49 1.27 1x4kA2 ILE 43 HG13 -0.13 0.11 0.08 -0.04 1.21 1.23 1x4kA2 ILE 43 HG23 -0.09 -0.03 -0.37 -0.04 0.93 0.39 1x4kA2 ILE 43 HD13 -0.33 0.02 -0.21 -0.04 0.88 0.31 1x4kA2 GLY 44 H -0.01 0.14 -0.24 -0.55 8.43 7.78 1x4kA2 GLY 44 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1x4kA2 GLY 44 HA3 0.00 0.15 0.75 -0.51 4.01 4.40 1x4kA2 THR 45 H 0.03 0.13 0.07 -0.55 8.28 7.96 1x4kA2 THR 45 HA 0.10 0.22 0.83 -0.75 4.39 4.78 1x4kA2 THR 45 HB 0.06 -0.00 -0.02 -0.04 4.32 4.32 1x4kA2 THR 45 HG23 0.02 0.06 -0.18 -0.04 1.22 1.08 1x4kA2 LYS 46 H 0.06 -0.01 0.09 -0.55 8.42 8.01 1x4kA2 LYS 46 HA 0.08 -0.02 0.34 -0.75 4.32 3.96 1x4kA2 LYS 46 HB2 0.07 -0.01 0.10 -0.04 1.87 1.98 1x4kA2 LYS 46 HB3 0.05 0.03 0.15 -0.04 1.79 1.98 1x4kA2 LYS 46 HG2 0.07 -0.03 -0.14 -0.04 1.46 1.31 1x4kA2 LYS 46 HG3 0.12 0.13 -0.40 -0.04 1.46 1.26 1x4kA2 LYS 46 HD2 0.06 -0.10 -0.03 -0.04 1.69 1.57 1x4kA2 LYS 46 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1x4kA2 LYS 46 HE2 0.02 0.18 0.11 -0.04 2.99 3.26 1x4kA2 LYS 46 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1x4kA2 SER 47 H 0.09 0.03 0.16 -0.55 8.46 8.19 1x4kA2 SER 47 HA 0.09 0.09 0.42 -0.75 4.49 4.33 1x4kA2 SER 47 HB2 0.06 -0.08 0.16 -0.04 3.95 4.05 1x4kA2 SER 47 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 1x4kA2 PHE 48 H 0.00 0.27 0.22 -0.55 8.34 8.28 1x4kA2 PHE 48 HA 0.03 -0.13 0.71 -0.75 4.62 4.48 1x4kA2 PHE 48 HB2 0.01 -0.14 -0.16 -0.04 3.15 2.82 1x4kA2 PHE 48 HB3 0.05 0.19 -0.34 -0.04 3.06 2.92 1x4kA2 PHE 48 HD2 0.02 0.11 -0.31 -0.04 7.28 7.05 1x4kA2 PHE 48 HE2 0.16 0.01 -0.08 -0.04 7.38 7.43 1x4kA2 PHE 48 HZ 0.32 0.01 -0.06 -0.04 7.32 7.54 1x4kA2 ILE 49 H 0.05 0.34 0.18 -0.55 8.25 8.27 1x4kA2 ILE 49 HA -0.35 0.20 0.82 -0.75 4.18 4.09 1x4kA2 ILE 49 HB -0.46 0.04 0.20 -0.04 1.89 1.64 1x4kA2 ILE 49 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1x4kA2 ILE 49 HG13 -0.13 0.05 -0.13 -0.04 1.21 0.95 1x4kA2 ILE 49 HG23 -1.21 0.01 -0.13 -0.04 0.93 -0.44 1x4kA2 ILE 49 HD13 0.09 0.03 -0.16 -0.04 0.88 0.80 1x4kA2 PRO 50 HA 0.00 -0.05 0.54 -0.51 4.44 4.42 1x4kA2 PRO 50 HB2 -0.10 0.10 -0.01 -0.04 2.28 2.23 1x4kA2 PRO 50 HB3 0.35 0.01 0.06 -0.04 2.02 2.39 1x4kA2 PRO 50 HG2 0.01 -0.00 0.15 -0.04 2.03 2.14 1x4kA2 PRO 50 HG3 0.03 0.04 0.09 -0.04 2.03 2.16 1x4kA2 PRO 50 HD2 -0.32 0.03 0.30 -0.04 3.68 3.65 1x4kA2 PRO 50 HD3 -0.89 0.37 0.21 -0.04 3.65 3.29 1x4kA2 LYS 51 H -0.15 0.24 0.34 -0.55 8.42 8.29 1x4kA2 LYS 51 HA -0.06 0.10 0.58 -0.75 4.32 4.19 1x4kA2 LYS 51 HB2 0.28 0.02 -0.08 -0.04 1.87 2.05 1x4kA2 LYS 51 HB3 -0.04 -0.13 -0.24 -0.04 1.79 1.33 1x4kA2 LYS 51 HG2 0.15 0.03 -0.10 -0.04 1.46 1.50 1x4kA2 LYS 51 HG3 0.00 -0.14 -0.10 -0.04 1.46 1.19 1x4kA2 LYS 51 HD2 0.07 -0.09 0.10 -0.04 1.69 1.72 1x4kA2 LYS 51 HD3 0.25 0.05 -0.02 -0.04 1.68 1.92 1x4kA2 LYS 51 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1x4kA2 LYS 51 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1x4kA2 ASP 52 H -0.02 0.12 0.12 -0.55 8.40 8.08 1x4kA2 ASP 52 HA -0.05 0.08 0.34 -0.75 4.63 4.26 1x4kA2 ASP 52 HB2 -0.01 -0.09 0.15 -0.04 2.71 2.71 1x4kA2 ASP 52 HB3 -0.01 0.06 0.01 -0.04 2.70 2.72 1x4kA2 ASN 53 H -0.06 0.02 -0.17 -0.55 8.53 7.78 1x4kA2 ASN 53 HA -0.10 0.27 0.87 -0.75 4.76 5.05 1x4kA2 ASN 53 HB2 -0.00 -0.05 0.04 -0.04 2.88 2.83 1x4kA2 ASN 53 HB3 0.02 0.02 0.18 -0.04 2.79 2.97 1x4kA2 ASN 53 HD21 0.05 0.04 0.05 -0.04 7.03 7.13 1x4kA2 ASN 53 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 1x4kA2 GLN 54 H -0.23 0.39 -0.45 -0.55 8.47 7.64 1x4kA2 GLN 54 HA -0.67 0.20 0.55 -0.75 4.36 3.69 1x4kA2 GLN 54 HB2 -0.15 -0.09 -0.13 -0.04 2.15 1.75 1x4kA2 GLN 54 HB3 -1.72 -0.06 0.10 -0.04 2.02 0.30 1x4kA2 GLN 54 HG2 -0.17 0.28 -0.03 -0.04 2.40 2.44 1x4kA2 GLN 54 HG3 -0.09 -0.17 -0.58 -0.04 2.39 1.51 1x4kA2 GLN 54 HE21 0.22 0.07 -0.01 -0.04 6.97 7.21 1x4kA2 GLN 54 HE22 0.24 0.00 -0.02 -0.04 7.69 7.87 1x4kA2 ASN 55 H -1.23 0.23 0.13 -0.55 8.53 7.11 1x4kA2 ASN 55 HA -0.27 0.03 0.97 -0.75 4.76 4.73 1x4kA2 ASN 55 HB2 -0.54 0.08 -0.01 -0.04 2.88 2.36 1x4kA2 ASN 55 HB3 -0.55 0.01 -0.06 -0.04 2.79 2.15 1x4kA2 ASN 55 HD21 -0.90 -0.03 -0.11 -0.04 7.03 5.95 1x4kA2 ASN 55 HD22 -0.84 0.01 -0.17 -0.04 7.74 6.69 1x4kA2 PHE 56 H 0.05 0.63 0.19 -0.55 8.34 8.66 1x4kA2 PHE 56 HA 0.04 -0.09 0.98 -0.75 4.62 4.80 1x4kA2 PHE 56 HB2 0.22 0.15 0.15 -0.04 3.15 3.63 1x4kA2 PHE 56 HB3 0.17 -0.10 0.02 -0.04 3.06 3.12 1x4kA2 PHE 56 HD2 0.03 -0.04 -0.11 -0.04 7.28 7.12 1x4kA2 PHE 56 HE2 -0.04 0.04 -0.17 -0.04 7.38 7.17 1x4kA2 PHE 56 HZ 0.02 0.09 -0.08 -0.04 7.32 7.31 1x4kA2 CYS 57 H 0.16 0.03 0.20 -0.55 8.50 8.34 1x4kA2 CYS 57 HA 0.20 0.18 0.52 -0.75 4.58 4.73 1x4kA2 CYS 57 HB2 0.11 -0.13 0.11 -0.04 2.97 3.03 1x4kA2 CYS 57 HB3 0.11 0.17 0.24 -0.04 2.97 3.45 1x4kA2 VAL 58 H 0.12 0.34 0.22 -0.55 8.24 8.38 1x4kA2 VAL 58 HA 0.13 0.10 0.46 -0.75 4.13 4.06 1x4kA2 VAL 58 HB 0.07 0.03 0.17 -0.04 2.12 2.36 1x4kA2 VAL 58 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1x4kA2 VAL 58 HG23 0.06 0.06 -0.07 -0.04 0.95 0.96 1x4kA2 PRO 59 HA 0.05 0.16 0.38 -0.51 4.44 4.53 1x4kA2 PRO 59 HB2 0.05 0.08 -0.04 -0.04 2.28 2.32 1x4kA2 PRO 59 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 1x4kA2 PRO 59 HG2 0.07 -0.03 0.00 -0.04 2.03 2.03 1x4kA2 PRO 59 HG3 0.05 0.12 0.06 -0.04 2.03 2.21 1x4kA2 PRO 59 HD2 0.10 -0.15 0.16 -0.04 3.68 3.74 1x4kA2 PRO 59 HD3 0.07 0.21 0.17 -0.04 3.65 4.06 1x4kA2 CYS 60 H 0.13 -0.02 -0.61 -0.55 8.50 7.45 1x4kA2 CYS 60 HA 0.09 0.23 0.61 -0.75 4.58 4.76 1x4kA2 CYS 60 HB2 0.25 -0.16 0.15 -0.04 2.97 3.17 1x4kA2 CYS 60 HB3 0.30 0.04 0.05 -0.04 2.97 3.32 1x4kA2 TYR 61 H 0.29 0.53 -0.11 -0.55 8.29 8.44 1x4kA2 TYR 61 HA -0.13 -0.01 0.33 -0.75 4.56 4.00 1x4kA2 TYR 61 HB2 0.16 0.12 0.10 -0.04 3.06 3.40 1x4kA2 TYR 61 HB3 0.06 -0.00 0.14 -0.04 2.98 3.13 1x4kA2 TYR 61 HD2 -0.02 -0.04 -0.04 -0.04 7.15 7.00 1x4kA2 TYR 61 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.73 1x4kA2 GLU 62 H 0.14 0.38 -0.17 -0.55 8.60 8.40 1x4kA2 GLU 62 HA -0.08 -0.00 0.29 -0.75 4.29 3.74 1x4kA2 GLU 62 HB2 0.03 0.06 0.04 -0.04 2.09 2.18 1x4kA2 GLU 62 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.90 1x4kA2 GLU 62 HG2 0.09 0.08 0.13 -0.04 2.34 2.61 1x4kA2 GLU 62 HG3 0.03 -0.05 -0.00 -0.04 2.34 2.28 1x4kA2 LYS 63 H -0.02 0.14 -0.66 -0.55 8.42 7.33 1x4kA2 LYS 63 HA -0.04 0.17 0.31 -0.75 4.32 4.00 1x4kA2 LYS 63 HB2 -0.02 0.17 0.18 -0.04 1.87 2.16 1x4kA2 LYS 63 HB3 -0.03 -0.09 -0.01 -0.04 1.79 1.62 1x4kA2 LYS 63 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1x4kA2 LYS 63 HG3 0.01 0.09 0.10 -0.04 1.46 1.62 1x4kA2 LYS 63 HD2 0.03 0.01 0.14 -0.04 1.69 1.83 1x4kA2 LYS 63 HD3 0.01 -0.08 0.05 -0.04 1.68 1.62 1x4kA2 LYS 63 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1x4kA2 LYS 63 HE3 0.02 -0.09 -0.00 -0.04 2.99 2.88 1x4kA2 GLN 64 H -0.16 0.39 -0.09 -0.55 8.47 8.06 1x4kA2 GLN 64 HA -0.17 -0.02 0.30 -0.75 4.36 3.71 1x4kA2 GLN 64 HB2 -0.47 0.11 0.18 -0.04 2.15 1.93 1x4kA2 GLN 64 HB3 -0.42 -0.02 -0.06 -0.04 2.02 1.47 1x4kA2 GLN 64 HG2 -0.29 -0.00 -0.01 -0.04 2.40 2.06 1x4kA2 GLN 64 HG3 -1.01 -0.10 -0.04 -0.04 2.39 1.19 1x4kA2 GLN 64 HE21 -0.16 -0.06 -0.06 -0.04 6.97 6.65 1x4kA2 GLN 64 HE22 -0.08 0.02 -0.03 -0.04 7.69 7.56 1x4kA2 HIS 65 H -0.32 0.47 -0.16 -0.55 8.41 7.86 1x4kA2 HIS 65 HA -0.23 -0.03 0.37 -0.75 4.63 3.99 1x4kA2 HIS 65 HB2 -0.57 -0.04 0.03 -0.04 3.26 2.64 1x4kA2 HIS 65 HB3 -0.23 0.08 0.00 -0.04 3.20 3.00 1x4kA2 HIS 65 HD2 -0.15 -0.04 -0.03 -0.04 6.97 6.71 1x4kA2 HIS 65 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 1x4kA2 ALA 66 H -0.06 0.57 -0.27 -0.55 8.40 8.09 1x4kA2 ALA 66 HA -0.01 0.10 0.90 -0.75 4.34 4.58 1x4kA2 ALA 66 HB3 -0.05 -0.06 0.05 -0.04 1.41 1.31 1x4kA2 SER 67 H -0.03 0.13 -0.09 -0.55 8.46 7.92 1x4kA2 SER 67 HA -0.04 -0.01 0.35 -0.75 4.49 4.03 1x4kA2 SER 67 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.99 1x4kA2 SER 67 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 1x4kA2 GLY 68 H -0.03 0.01 0.18 -0.55 8.43 8.05 1x4kA2 GLY 68 HA2 -0.02 0.04 0.40 -0.51 4.01 3.92 1x4kA2 GLY 68 HA3 -0.01 -0.10 0.39 -0.51 4.01 3.77 1x4kA2 PRO 69 HA -0.01 -0.06 0.45 -0.51 4.44 4.32 1x4kA2 PRO 69 HB2 -0.01 0.16 -0.08 -0.04 2.28 2.30 1x4kA2 PRO 69 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.99 1x4kA2 PRO 69 HG2 -0.01 0.08 0.00 -0.04 2.03 2.06 1x4kA2 PRO 69 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.01 1x4kA2 PRO 69 HD2 -0.02 0.02 0.02 -0.04 3.68 3.66 1x4kA2 PRO 69 HD3 -0.01 0.06 0.13 -0.04 3.65 3.78 1x4kA2 SER 70 H -0.01 -0.02 0.20 -0.55 8.46 8.09 1x4kA2 SER 70 HA -0.01 0.24 0.66 -0.75 4.49 4.62 1x4kA2 SER 70 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 1x4kA2 SER 70 HB3 -0.01 0.08 0.09 -0.04 3.93 4.06 1x4kA2 SER 71 H -0.01 -0.05 0.08 -0.55 8.46 7.93 1x4kA2 SER 71 HA -0.01 0.15 0.51 -0.75 4.49 4.39 1x4kA2 SER 71 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1x4kA2 SER 71 HB3 -0.00 -0.03 0.08 -0.04 3.93 3.93 1x4kA2 GLY 72 H -0.01 0.12 0.04 -0.55 8.43 8.03 1x4kA2 GLY 72 HA2 -0.01 0.01 0.17 -0.51 4.01 3.68 1x4kA2 GLY 72 HA3 -0.01 0.18 0.39 -0.51 4.01 4.07