============================================================================= 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 -7.220 1.956 11.788 -99.200 -91.000 TRP 29 1.040 -11.859 3.870 4.701 -99.200 -91.000 TRP6 29 1.020 -11.962 3.782 7.056 -99.200 -91.000 HIS 30 0.900 -16.086 -0.347 -1.296 -99.200 -91.000 PHE 34 1.000 -6.396 0.734 4.484 -99.200 -91.000 HIS 37 0.900 -4.759 9.072 3.282 -99.200 -91.000 PHE 48 1.000 -1.925 -0.751 6.551 -99.200 -91.000 PHE 56 1.000 0.274 8.974 4.817 -99.200 -91.000 TYR 61 0.840 3.825 6.426 9.675 -99.200 -91.000 HIS 65 0.900 8.795 7.430 10.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4kA1 GLY 1 HA2 -0.01 0.01 0.16 -0.51 4.01 3.66 1x4kA1 GLY 1 HA3 -0.01 -0.17 0.22 -0.51 4.01 3.54 1x4kA1 SER 2 H -0.01 0.00 0.07 -0.55 8.46 7.98 1x4kA1 SER 2 HA -0.01 0.24 0.66 -0.75 4.49 4.62 1x4kA1 SER 2 HB2 -0.01 0.02 0.03 -0.04 3.95 3.96 1x4kA1 SER 2 HB3 -0.01 -0.12 0.15 -0.04 3.93 3.91 1x4kA1 SER 3 H -0.01 0.02 0.08 -0.55 8.46 8.01 1x4kA1 SER 3 HA -0.01 0.06 0.34 -0.75 4.49 4.13 1x4kA1 SER 3 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 1x4kA1 SER 3 HB3 -0.01 0.03 0.02 -0.04 3.93 3.94 1x4kA1 GLY 4 H -0.01 0.03 -0.41 -0.55 8.43 7.49 1x4kA1 GLY 4 HA2 -0.02 0.09 0.68 -0.51 4.01 4.25 1x4kA1 GLY 4 HA3 -0.02 0.01 0.22 -0.51 4.01 3.72 1x4kA1 SER 5 H -0.02 0.20 0.06 -0.55 8.46 8.15 1x4kA1 SER 5 HA -0.02 0.23 0.50 -0.75 4.49 4.44 1x4kA1 SER 5 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 1x4kA1 SER 5 HB3 -0.02 -0.04 0.22 -0.04 3.93 4.05 1x4kA1 SER 6 H -0.03 0.29 -0.95 -0.55 8.46 7.22 1x4kA1 SER 6 HA -0.06 0.21 0.87 -0.75 4.49 4.76 1x4kA1 SER 6 HB2 -0.08 -0.08 -0.03 -0.04 3.95 3.72 1x4kA1 SER 6 HB3 -0.05 -0.01 -0.16 -0.04 3.93 3.68 1x4kA1 GLY 7 H -0.12 0.23 0.13 -0.55 8.43 8.13 1x4kA1 GLY 7 HA2 -0.10 -0.06 0.62 -0.51 4.01 3.96 1x4kA1 GLY 7 HA3 -0.10 0.13 0.23 -0.51 4.01 3.76 1x4kA1 CYS 8 H -0.13 0.73 0.24 -0.55 8.50 8.79 1x4kA1 CYS 8 HA -0.37 0.27 0.63 -0.75 4.58 4.35 1x4kA1 CYS 8 HB2 -0.39 -0.00 0.02 -0.04 2.97 2.56 1x4kA1 CYS 8 HB3 -0.00 -0.11 0.09 -0.04 2.97 2.90 1x4kA1 GLN 9 H -0.71 0.12 0.38 -0.55 8.47 7.72 1x4kA1 GLN 9 HA -0.26 0.26 0.91 -0.75 4.36 4.52 1x4kA1 GLN 9 HB2 -2.15 0.04 0.16 -0.04 2.15 0.16 1x4kA1 GLN 9 HB3 -0.08 0.05 -0.00 -0.04 2.02 1.94 1x4kA1 GLN 9 HG2 -0.64 -0.01 -0.07 -0.04 2.40 1.64 1x4kA1 GLN 9 HG3 -0.82 0.02 0.02 -0.04 2.39 1.56 1x4kA1 GLN 9 HE21 -0.18 0.00 -0.02 -0.04 6.97 6.73 1x4kA1 GLN 9 HE22 -0.06 -0.00 0.02 -0.04 7.69 7.60 1x4kA1 GLU 10 H -0.09 -0.07 0.20 -0.55 8.60 8.10 1x4kA1 GLU 10 HA 0.19 0.21 0.48 -0.75 4.29 4.41 1x4kA1 GLU 10 HB2 0.42 0.09 0.18 -0.04 2.09 2.75 1x4kA1 GLU 10 HB3 0.19 -0.28 0.25 -0.04 1.99 2.11 1x4kA1 GLU 10 HG2 0.12 0.09 0.06 -0.04 2.34 2.56 1x4kA1 GLU 10 HG3 0.12 0.07 0.10 -0.04 2.34 2.59 1x4kA1 CYS 11 H 0.10 -0.03 0.03 -0.55 8.50 8.05 1x4kA1 CYS 11 HA 0.03 0.28 0.62 -0.75 4.58 4.76 1x4kA1 CYS 11 HB2 0.01 0.08 0.12 -0.04 2.97 3.14 1x4kA1 CYS 11 HB3 0.03 0.01 0.05 -0.04 2.97 3.02 1x4kA1 LYS 12 H -0.01 0.01 -1.11 -0.55 8.42 6.76 1x4kA1 LYS 12 HA -0.06 0.38 0.11 -0.75 4.32 4.00 1x4kA1 LYS 12 HB2 -0.01 0.03 -0.27 -0.04 1.87 1.58 1x4kA1 LYS 12 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 1x4kA1 LYS 12 HG2 -0.02 0.19 -0.11 -0.04 1.46 1.48 1x4kA1 LYS 12 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1x4kA1 LYS 12 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.59 1x4kA1 LYS 12 HD3 -0.09 0.14 0.16 -0.04 1.68 1.86 1x4kA1 LYS 12 HE2 -0.03 0.03 0.10 -0.04 2.99 3.05 1x4kA1 LYS 12 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.94 1x4kA1 LYS 13 H 0.04 -0.18 -0.41 -0.55 8.42 7.32 1x4kA1 LYS 13 HA 0.02 0.29 0.90 -0.75 4.32 4.77 1x4kA1 LYS 13 HB2 0.17 -0.18 -0.10 -0.04 1.87 1.72 1x4kA1 LYS 13 HB3 0.08 0.02 -0.00 -0.04 1.79 1.84 1x4kA1 LYS 13 HG2 0.02 0.12 -0.05 -0.04 1.46 1.50 1x4kA1 LYS 13 HG3 0.02 0.09 -0.12 -0.04 1.46 1.42 1x4kA1 LYS 13 HD2 -0.04 -0.09 -0.02 -0.04 1.69 1.50 1x4kA1 LYS 13 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.65 1x4kA1 LYS 13 HE2 -0.01 0.04 0.01 -0.04 2.99 2.99 1x4kA1 LYS 13 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1x4kA1 THR 14 H 0.03 0.17 0.12 -0.55 8.28 8.05 1x4kA1 THR 14 HA -0.02 0.17 0.56 -0.75 4.39 4.34 1x4kA1 THR 14 HB 0.01 -0.10 0.17 -0.04 4.32 4.36 1x4kA1 THR 14 HG23 -0.01 0.09 -0.10 -0.04 1.22 1.16 1x4kA1 ILE 15 H -0.08 0.19 0.00 -0.55 8.25 7.81 1x4kA1 ILE 15 HA 0.07 -0.02 0.44 -0.75 4.18 3.91 1x4kA1 ILE 15 HB -0.16 0.02 -0.11 -0.04 1.89 1.60 1x4kA1 ILE 15 HG12 -1.36 -0.10 -0.17 -0.04 1.49 -0.17 1x4kA1 ILE 15 HG13 -0.31 0.07 -0.12 -0.04 1.21 0.81 1x4kA1 ILE 15 HG23 -0.18 -0.00 -0.27 -0.04 0.93 0.43 1x4kA1 ILE 15 HD13 -0.33 0.01 -0.59 -0.04 0.88 -0.07 1x4kA1 MET 16 H 0.08 0.10 0.17 -0.55 8.47 8.27 1x4kA1 MET 16 HA 0.01 0.14 0.32 -0.75 4.52 4.24 1x4kA1 MET 16 HB2 0.04 -0.09 0.13 -0.04 2.15 2.18 1x4kA1 MET 16 HB3 0.02 -0.07 0.09 -0.04 2.03 2.03 1x4kA1 MET 16 HG2 0.04 0.11 0.10 -0.04 2.63 2.83 1x4kA1 MET 16 HG3 0.02 -0.02 0.06 -0.04 2.56 2.58 1x4kA1 MET 16 HE3 0.01 0.01 -0.16 -0.04 2.10 1.92 1x4kA1 PRO 17 HA -0.01 0.15 0.35 -0.51 4.44 4.42 1x4kA1 PRO 17 HB2 -0.00 0.04 0.00 -0.04 2.28 2.28 1x4kA1 PRO 17 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1x4kA1 PRO 17 HG2 -0.00 0.01 -0.01 -0.04 2.03 2.00 1x4kA1 PRO 17 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 1x4kA1 PRO 17 HD2 0.00 0.03 0.19 -0.04 3.68 3.87 1x4kA1 PRO 17 HD3 -0.00 0.19 0.14 -0.04 3.65 3.93 1x4kA1 GLY 18 H 0.01 -0.07 -0.50 -0.55 8.43 7.32 1x4kA1 GLY 18 HA2 0.00 0.14 0.55 -0.51 4.01 4.19 1x4kA1 GLY 18 HA3 0.01 -0.05 0.23 -0.51 4.01 3.69 1x4kA1 THR 19 H 0.02 -0.03 -0.14 -0.55 8.28 7.58 1x4kA1 THR 19 HA 0.03 0.07 0.47 -0.75 4.39 4.20 1x4kA1 THR 19 HB 0.05 -0.04 0.07 -0.04 4.32 4.36 1x4kA1 THR 19 HG23 0.09 0.07 -0.12 -0.04 1.22 1.23 1x4kA1 ARG 20 H 0.03 0.04 0.15 -0.55 8.46 8.13 1x4kA1 ARG 20 HA 0.00 0.21 0.61 -0.75 4.34 4.41 1x4kA1 ARG 20 HB2 0.02 -0.09 0.14 -0.04 1.90 1.92 1x4kA1 ARG 20 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.81 1x4kA1 ARG 20 HG2 0.01 0.04 -0.02 -0.04 1.67 1.65 1x4kA1 ARG 20 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 1x4kA1 ARG 20 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.18 1x4kA1 ARG 20 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 1x4kA1 LYS 21 H -0.02 0.28 0.17 -0.55 8.42 8.29 1x4kA1 LYS 21 HA -0.00 0.10 0.77 -0.75 4.32 4.43 1x4kA1 LYS 21 HB2 -0.08 -0.12 -0.20 -0.04 1.87 1.43 1x4kA1 LYS 21 HB3 -0.08 0.07 -0.35 -0.04 1.79 1.39 1x4kA1 LYS 21 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.35 1x4kA1 LYS 21 HG3 -0.03 -0.03 -0.38 -0.04 1.46 0.97 1x4kA1 LYS 21 HD2 -0.07 -0.03 -0.19 -0.04 1.69 1.35 1x4kA1 LYS 21 HD3 -0.07 0.09 -0.22 -0.04 1.68 1.44 1x4kA1 LYS 21 HE2 -0.03 -0.02 -0.11 -0.04 2.99 2.79 1x4kA1 LYS 21 HE3 -0.04 0.02 -0.12 -0.04 2.99 2.81 1x4kA1 MET 22 H 0.05 0.49 0.15 -0.55 8.47 8.61 1x4kA1 MET 22 HA -0.10 0.19 0.93 -0.75 4.52 4.79 1x4kA1 MET 22 HB2 -0.18 -0.03 0.14 -0.04 2.15 2.04 1x4kA1 MET 22 HB3 -0.59 0.06 -0.05 -0.04 2.03 1.41 1x4kA1 MET 22 HG2 -0.26 -0.07 -0.24 -0.04 2.63 2.02 1x4kA1 MET 22 HG3 -1.33 0.04 -0.06 -0.04 2.56 1.17 1x4kA1 MET 22 HE3 -0.49 0.03 0.00 -0.04 2.10 1.60 1x4kA1 GLU 23 H 0.02 0.21 0.07 -0.55 8.60 8.35 1x4kA1 GLU 23 HA 0.16 0.33 0.75 -0.75 4.29 4.77 1x4kA1 GLU 23 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1x4kA1 GLU 23 HB3 0.04 -0.03 -0.06 -0.04 1.99 1.90 1x4kA1 GLU 23 HG2 0.01 0.08 -0.16 -0.04 2.34 2.23 1x4kA1 GLU 23 HG3 0.00 -0.05 -0.12 -0.04 2.34 2.14 1x4kA1 TYR 24 H 0.47 0.81 0.14 -0.55 8.29 9.16 1x4kA1 TYR 24 HA 0.13 0.09 0.85 -0.75 4.56 4.87 1x4kA1 TYR 24 HB2 0.16 -0.01 -0.28 -0.04 3.06 2.89 1x4kA1 TYR 24 HB3 0.31 0.01 0.03 -0.04 2.98 3.28 1x4kA1 TYR 24 HD2 0.13 -0.02 -0.23 -0.04 7.15 6.99 1x4kA1 TYR 24 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.80 1x4kA1 LYS 25 H -0.07 0.17 0.08 -0.55 8.42 8.05 1x4kA1 LYS 25 HA 0.04 0.03 0.34 -0.75 4.32 3.98 1x4kA1 LYS 25 HB2 0.44 0.22 -0.27 -0.04 1.87 2.22 1x4kA1 LYS 25 HB3 0.19 -0.01 0.32 -0.04 1.79 2.25 1x4kA1 LYS 25 HG2 0.10 -0.01 0.06 -0.04 1.46 1.57 1x4kA1 LYS 25 HG3 0.05 -0.04 0.00 -0.04 1.46 1.43 1x4kA1 LYS 25 HD2 0.46 0.09 -0.04 -0.04 1.69 2.16 1x4kA1 LYS 25 HD3 0.20 -0.02 0.03 -0.04 1.68 1.84 1x4kA1 LYS 25 HE2 0.18 -0.03 -0.00 -0.04 2.99 3.10 1x4kA1 LYS 25 HE3 0.28 0.08 0.01 -0.04 2.99 3.32 1x4kA1 GLY 26 H 0.07 0.06 -0.17 -0.55 8.43 7.84 1x4kA1 GLY 26 HA2 0.02 -0.01 0.30 -0.51 4.01 3.82 1x4kA1 GLY 26 HA3 0.04 0.14 0.52 -0.51 4.01 4.20 1x4kA1 SER 27 H 0.16 0.34 -0.99 -0.55 8.46 7.42 1x4kA1 SER 27 HA -0.16 0.11 0.50 -0.75 4.49 4.18 1x4kA1 SER 27 HB2 0.18 0.12 0.03 -0.04 3.95 4.24 1x4kA1 SER 27 HB3 -0.74 -0.06 0.09 -0.04 3.93 3.18 1x4kA1 SER 28 H -0.55 0.25 0.21 -0.55 8.46 7.83 1x4kA1 SER 28 HA 0.10 0.36 0.85 -0.75 4.49 5.05 1x4kA1 SER 28 HB2 -0.21 0.30 0.03 -0.04 3.95 4.03 1x4kA1 SER 28 HB3 -0.10 -0.15 -0.16 -0.04 3.93 3.48 1x4kA1 TRP 29 H 0.23 0.28 0.14 -0.55 7.97 8.07 1x4kA1 TRP 29 HA 0.02 -0.11 0.93 -0.75 4.62 4.71 1x4kA1 TRP 29 HB2 0.20 0.13 0.03 -0.04 3.23 3.55 1x4kA1 TRP 29 HB3 0.22 0.02 -0.18 -0.04 3.23 3.24 1x4kA1 TRP 29 HD1 0.08 -0.05 -0.02 -0.04 7.22 7.19 1x4kA1 TRP 29 HE1 0.05 0.07 -0.08 -0.04 10.20 10.19 1x4kA1 TRP 29 HE3 0.12 0.23 -0.22 -0.04 7.59 7.67 1x4kA1 TRP 29 HZ2 0.05 0.03 -0.05 -0.04 7.44 7.43 1x4kA1 TRP 29 HZ3 0.18 0.17 -0.10 -0.04 7.13 7.35 1x4kA1 TRP 29 HH2 0.09 0.08 -0.02 -0.04 7.19 7.30 1x4kA1 HIS 30 H 0.14 0.04 0.13 -0.55 8.41 8.18 1x4kA1 HIS 30 HA 0.06 0.19 0.41 -0.75 4.63 4.54 1x4kA1 HIS 30 HB2 0.09 -0.08 0.21 -0.04 3.26 3.44 1x4kA1 HIS 30 HB3 0.05 -0.04 0.08 -0.04 3.20 3.25 1x4kA1 HIS 30 HD2 0.01 0.06 0.00 -0.04 6.97 7.00 1x4kA1 HIS 30 HE1 -0.02 0.02 -0.25 -0.04 7.75 7.46 1x4kA1 GLU 31 H 0.13 0.53 0.29 -0.55 8.60 9.00 1x4kA1 GLU 31 HA 0.05 0.09 0.22 -0.75 4.29 3.89 1x4kA1 GLU 31 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1x4kA1 GLU 31 HB3 0.05 0.16 0.10 -0.04 1.99 2.26 1x4kA1 GLU 31 HG2 0.09 -0.11 0.06 -0.04 2.34 2.33 1x4kA1 GLU 31 HG3 0.05 0.04 -0.27 -0.04 2.34 2.12 1x4kA1 THR 32 H 0.15 -0.15 -0.87 -0.55 8.28 6.86 1x4kA1 THR 32 HA 0.06 0.21 0.73 -0.75 4.39 4.63 1x4kA1 THR 32 HB 0.02 0.07 -0.04 -0.04 4.32 4.33 1x4kA1 THR 32 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 1x4kA1 CYS 33 H 0.17 -0.05 0.02 -0.55 8.50 8.09 1x4kA1 CYS 33 HA 0.10 0.10 0.33 -0.75 4.58 4.35 1x4kA1 CYS 33 HB2 0.34 -0.11 0.16 -0.04 2.97 3.32 1x4kA1 CYS 33 HB3 0.32 0.01 0.15 -0.04 2.97 3.41 1x4kA1 PHE 34 H 0.26 0.32 -1.16 -0.55 8.34 7.21 1x4kA1 PHE 34 HA -0.11 0.09 0.45 -0.75 4.62 4.29 1x4kA1 PHE 34 HB2 0.09 -0.05 -0.17 -0.04 3.15 2.98 1x4kA1 PHE 34 HB3 -0.05 0.04 -0.15 -0.04 3.06 2.86 1x4kA1 PHE 34 HD2 -0.31 -0.10 -0.03 -0.04 7.28 6.80 1x4kA1 PHE 34 HE2 -0.86 0.00 -0.08 -0.04 7.38 6.40 1x4kA1 PHE 34 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.26 1x4kA1 ILE 35 H -0.03 0.18 -0.81 -0.55 8.25 7.04 1x4kA1 ILE 35 HA -0.10 -0.09 0.15 -0.75 4.18 3.39 1x4kA1 ILE 35 HB -0.11 -0.23 -0.37 -0.04 1.89 1.15 1x4kA1 ILE 35 HG12 -0.08 -0.05 -0.12 -0.04 1.49 1.19 1x4kA1 ILE 35 HG13 -0.11 0.09 -0.13 -0.04 1.21 1.01 1x4kA1 ILE 35 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1x4kA1 ILE 35 HD13 -0.24 -0.05 -0.26 -0.04 0.88 0.29 1x4kA1 CYS 36 H -0.14 0.12 0.17 -0.55 8.50 8.11 1x4kA1 CYS 36 HA -0.28 0.28 0.60 -0.75 4.58 4.42 1x4kA1 CYS 36 HB2 -0.08 0.21 0.22 -0.04 2.97 3.27 1x4kA1 CYS 36 HB3 -0.08 -0.33 0.20 -0.04 2.97 2.72 1x4kA1 HIS 37 H -0.46 0.37 0.42 -0.55 8.41 8.19 1x4kA1 HIS 37 HA -0.26 0.26 0.81 -0.75 4.63 4.69 1x4kA1 HIS 37 HB2 -1.89 0.07 0.17 -0.04 3.26 1.57 1x4kA1 HIS 37 HB3 -0.33 0.03 0.11 -0.04 3.20 2.98 1x4kA1 HIS 37 HD2 -0.07 0.01 0.06 -0.04 6.97 6.93 1x4kA1 HIS 37 HE1 -0.33 0.08 0.01 -0.04 7.75 7.47 1x4kA1 ARG 38 H -0.05 -0.19 0.09 -0.55 8.46 7.76 1x4kA1 ARG 38 HA 0.15 0.35 0.94 -0.75 4.34 5.02 1x4kA1 ARG 38 HB2 0.50 -0.02 0.03 -0.04 1.90 2.37 1x4kA1 ARG 38 HB3 0.18 -0.13 0.12 -0.04 1.80 1.92 1x4kA1 ARG 38 HG2 0.10 0.04 -0.05 -0.04 1.67 1.71 1x4kA1 ARG 38 HG3 0.17 0.09 0.03 -0.04 1.67 1.92 1x4kA1 ARG 38 HD2 0.13 0.04 -0.02 -0.04 3.22 3.34 1x4kA1 ARG 38 HD3 0.11 -0.11 0.00 -0.04 3.22 3.18 1x4kA1 CYS 39 H 0.03 -0.10 0.14 -0.55 8.50 8.02 1x4kA1 CYS 39 HA 0.01 0.29 0.67 -0.75 4.58 4.80 1x4kA1 CYS 39 HB2 0.01 0.10 0.06 -0.04 2.97 3.10 1x4kA1 CYS 39 HB3 0.03 0.02 0.04 -0.04 2.97 3.03 1x4kA1 GLN 40 H -0.06 -0.16 -0.38 -0.55 8.47 7.33 1x4kA1 GLN 40 HA -0.12 0.38 0.24 -0.75 4.36 4.10 1x4kA1 GLN 40 HB2 -0.04 0.19 -0.19 -0.04 2.15 2.07 1x4kA1 GLN 40 HB3 -0.06 -0.02 0.14 -0.04 2.02 2.04 1x4kA1 GLN 40 HG2 -0.06 -0.01 -0.10 -0.04 2.40 2.18 1x4kA1 GLN 40 HG3 -0.11 0.10 -0.14 -0.04 2.39 2.20 1x4kA1 GLN 40 HE21 -0.05 0.05 -0.39 -0.04 6.97 6.54 1x4kA1 GLN 40 HE22 0.01 0.21 -0.19 -0.04 7.69 7.68 1x4kA1 GLN 41 H -0.06 -0.12 -0.07 -0.55 8.47 7.66 1x4kA1 GLN 41 HA -0.03 0.34 0.92 -0.75 4.36 4.84 1x4kA1 GLN 41 HB2 -0.02 -0.16 -0.06 -0.04 2.15 1.88 1x4kA1 GLN 41 HB3 -0.01 0.10 -0.07 -0.04 2.02 2.00 1x4kA1 GLN 41 HG2 -0.01 -0.04 -0.33 -0.04 2.40 1.98 1x4kA1 GLN 41 HG3 -0.00 -0.02 -0.08 -0.04 2.39 2.25 1x4kA1 GLN 41 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 1x4kA1 GLN 41 HE22 -0.02 0.65 -0.15 -0.04 7.69 8.13 1x4kA1 PRO 42 HA -0.01 0.13 0.36 -0.51 4.44 4.41 1x4kA1 PRO 42 HB2 0.01 0.06 0.09 -0.04 2.28 2.40 1x4kA1 PRO 42 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 1x4kA1 PRO 42 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1x4kA1 PRO 42 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 1x4kA1 PRO 42 HD2 -0.01 0.09 0.16 -0.04 3.68 3.88 1x4kA1 PRO 42 HD3 -0.02 0.20 0.18 -0.04 3.65 3.96 1x4kA1 ILE 43 H -0.06 0.33 0.21 -0.55 8.25 8.18 1x4kA1 ILE 43 HA -0.01 -0.02 0.22 -0.75 4.18 3.61 1x4kA1 ILE 43 HB -0.14 0.09 0.02 -0.04 1.89 1.82 1x4kA1 ILE 43 HG12 -0.01 -0.12 -0.05 -0.04 1.49 1.26 1x4kA1 ILE 43 HG13 -0.09 0.13 0.05 -0.04 1.21 1.26 1x4kA1 ILE 43 HG23 -0.10 -0.02 -0.30 -0.04 0.93 0.47 1x4kA1 ILE 43 HD13 -0.21 0.02 -0.19 -0.04 0.88 0.46 1x4kA1 GLY 44 H 0.05 0.14 -0.18 -0.55 8.43 7.88 1x4kA1 GLY 44 HA2 -0.03 0.05 0.24 -0.51 4.01 3.76 1x4kA1 GLY 44 HA3 -0.01 0.08 0.47 -0.51 4.01 4.04 1x4kA1 THR 45 H -0.00 0.22 0.10 -0.55 8.28 8.05 1x4kA1 THR 45 HA 0.02 0.20 0.91 -0.75 4.39 4.76 1x4kA1 THR 45 HB 0.03 0.01 0.07 -0.04 4.32 4.38 1x4kA1 THR 45 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 1x4kA1 LYS 46 H 0.12 0.33 -0.09 -0.55 8.42 8.22 1x4kA1 LYS 46 HA 0.08 0.10 0.50 -0.75 4.32 4.25 1x4kA1 LYS 46 HB2 0.07 -0.10 0.10 -0.04 1.87 1.90 1x4kA1 LYS 46 HB3 0.05 0.15 -0.19 -0.04 1.79 1.77 1x4kA1 LYS 46 HG2 0.04 0.25 -0.28 -0.04 1.46 1.43 1x4kA1 LYS 46 HG3 0.12 -0.05 -0.47 -0.04 1.46 1.02 1x4kA1 LYS 46 HD2 0.07 -0.10 -0.10 -0.04 1.69 1.51 1x4kA1 LYS 46 HD3 0.07 -0.03 -0.05 -0.04 1.68 1.62 1x4kA1 LYS 46 HE2 0.04 0.00 -0.03 -0.04 2.99 2.95 1x4kA1 LYS 46 HE3 0.03 0.20 -0.02 -0.04 2.99 3.16 1x4kA1 SER 47 H 0.09 0.14 0.10 -0.55 8.46 8.24 1x4kA1 SER 47 HA 0.09 0.07 0.40 -0.75 4.49 4.30 1x4kA1 SER 47 HB2 0.06 0.02 0.17 -0.04 3.95 4.16 1x4kA1 SER 47 HB3 0.08 -0.06 0.22 -0.04 3.93 4.12 1x4kA1 PHE 48 H 0.11 0.30 0.35 -0.55 8.34 8.55 1x4kA1 PHE 48 HA 0.04 -0.09 0.76 -0.75 4.62 4.57 1x4kA1 PHE 48 HB2 0.04 -0.11 -0.12 -0.04 3.15 2.91 1x4kA1 PHE 48 HB3 0.06 0.05 -0.34 -0.04 3.06 2.79 1x4kA1 PHE 48 HD2 0.03 0.11 -0.15 -0.04 7.28 7.23 1x4kA1 PHE 48 HE2 0.13 -0.01 -0.04 -0.04 7.38 7.42 1x4kA1 PHE 48 HZ 0.25 0.01 -0.03 -0.04 7.32 7.51 1x4kA1 ILE 49 H 0.01 0.40 0.19 -0.55 8.25 8.30 1x4kA1 ILE 49 HA -0.45 0.20 0.85 -0.75 4.18 4.03 1x4kA1 ILE 49 HB -0.54 0.03 0.18 -0.04 1.89 1.52 1x4kA1 ILE 49 HG12 -0.11 0.02 -0.04 -0.04 1.49 1.31 1x4kA1 ILE 49 HG13 -0.19 0.04 -0.15 -0.04 1.21 0.88 1x4kA1 ILE 49 HG23 -1.21 0.01 -0.14 -0.04 0.93 -0.45 1x4kA1 ILE 49 HD13 0.09 -0.04 -0.12 -0.04 0.88 0.77 1x4kA1 PRO 50 HA 0.06 -0.03 0.55 -0.51 4.44 4.50 1x4kA1 PRO 50 HB2 0.12 0.10 0.01 -0.04 2.28 2.46 1x4kA1 PRO 50 HB3 0.27 0.01 0.08 -0.04 2.02 2.34 1x4kA1 PRO 50 HG2 -0.07 0.00 0.15 -0.04 2.03 2.07 1x4kA1 PRO 50 HG3 -0.13 0.03 0.10 -0.04 2.03 2.00 1x4kA1 PRO 50 HD2 -0.41 0.04 0.30 -0.04 3.68 3.56 1x4kA1 PRO 50 HD3 -1.17 0.33 0.19 -0.04 3.65 2.97 1x4kA1 LYS 51 H -0.11 0.21 0.30 -0.55 8.42 8.26 1x4kA1 LYS 51 HA -0.04 0.10 0.56 -0.75 4.32 4.19 1x4kA1 LYS 51 HB2 0.28 0.02 -0.09 -0.04 1.87 2.05 1x4kA1 LYS 51 HB3 -0.02 -0.15 -0.26 -0.04 1.79 1.32 1x4kA1 LYS 51 HG2 0.14 0.02 -0.10 -0.04 1.46 1.48 1x4kA1 LYS 51 HG3 0.01 -0.12 -0.06 -0.04 1.46 1.25 1x4kA1 LYS 51 HD2 0.11 -0.02 0.06 -0.04 1.69 1.80 1x4kA1 LYS 51 HD3 0.26 0.04 -0.04 -0.04 1.68 1.90 1x4kA1 LYS 51 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1x4kA1 LYS 51 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1x4kA1 ASP 52 H 0.00 0.12 0.12 -0.55 8.40 8.09 1x4kA1 ASP 52 HA 0.02 0.08 0.34 -0.75 4.63 4.32 1x4kA1 ASP 52 HB2 0.00 -0.09 0.15 -0.04 2.71 2.73 1x4kA1 ASP 52 HB3 0.01 0.06 0.01 -0.04 2.70 2.75 1x4kA1 ASN 53 H -0.06 0.02 -0.16 -0.55 8.53 7.79 1x4kA1 ASN 53 HA -0.12 0.28 0.88 -0.75 4.76 5.05 1x4kA1 ASN 53 HB2 -0.00 0.01 0.19 -0.04 2.88 3.04 1x4kA1 ASN 53 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 1x4kA1 ASN 53 HD21 0.02 0.04 -0.06 -0.04 7.03 6.99 1x4kA1 ASN 53 HD22 0.02 0.00 -0.02 -0.04 7.74 7.69 1x4kA1 GLN 54 H -0.24 0.40 -0.45 -0.55 8.47 7.63 1x4kA1 GLN 54 HA -0.68 0.20 0.56 -0.75 4.36 3.68 1x4kA1 GLN 54 HB2 -0.13 -0.09 -0.12 -0.04 2.15 1.77 1x4kA1 GLN 54 HB3 -1.51 -0.08 0.12 -0.04 2.02 0.51 1x4kA1 GLN 54 HG2 -0.51 0.14 0.02 -0.04 2.40 2.01 1x4kA1 GLN 54 HG3 -0.18 -0.14 -0.77 -0.04 2.39 1.26 1x4kA1 GLN 54 HE21 0.16 0.04 -0.06 -0.04 6.97 7.07 1x4kA1 GLN 54 HE22 0.13 -0.10 -0.12 -0.04 7.69 7.56 1x4kA1 ASN 55 H -0.97 0.22 0.15 -0.55 8.53 7.38 1x4kA1 ASN 55 HA -0.18 0.02 0.94 -0.75 4.76 4.79 1x4kA1 ASN 55 HB2 -0.61 0.12 0.06 -0.04 2.88 2.40 1x4kA1 ASN 55 HB3 -0.47 0.00 -0.01 -0.04 2.79 2.27 1x4kA1 ASN 55 HD21 -0.90 0.28 -0.09 -0.04 7.03 6.29 1x4kA1 ASN 55 HD22 -0.99 -0.03 -0.15 -0.04 7.74 6.53 1x4kA1 PHE 56 H 0.11 0.61 0.22 -0.55 8.34 8.73 1x4kA1 PHE 56 HA 0.06 -0.10 0.97 -0.75 4.62 4.79 1x4kA1 PHE 56 HB2 0.22 0.15 0.11 -0.04 3.15 3.59 1x4kA1 PHE 56 HB3 0.19 -0.09 -0.01 -0.04 3.06 3.11 1x4kA1 PHE 56 HD2 0.05 -0.05 -0.14 -0.04 7.28 7.09 1x4kA1 PHE 56 HE2 -0.04 0.05 -0.20 -0.04 7.38 7.15 1x4kA1 PHE 56 HZ 0.01 0.09 -0.07 -0.04 7.32 7.32 1x4kA1 CYS 57 H 0.18 0.02 0.20 -0.55 8.50 8.35 1x4kA1 CYS 57 HA 0.21 0.19 0.52 -0.75 4.58 4.75 1x4kA1 CYS 57 HB2 0.12 -0.15 0.11 -0.04 2.97 3.02 1x4kA1 CYS 57 HB3 0.11 0.14 0.24 -0.04 2.97 3.42 1x4kA1 VAL 58 H 0.13 0.32 0.25 -0.55 8.24 8.39 1x4kA1 VAL 58 HA 0.14 0.11 0.46 -0.75 4.13 4.08 1x4kA1 VAL 58 HB 0.08 0.02 0.19 -0.04 2.12 2.38 1x4kA1 VAL 58 HG13 0.08 0.01 -0.12 -0.04 0.97 0.89 1x4kA1 VAL 58 HG23 0.07 0.09 -0.06 -0.04 0.95 1.01 1x4kA1 PRO 59 HA 0.05 0.15 0.39 -0.51 4.44 4.53 1x4kA1 PRO 59 HB2 0.05 0.08 -0.05 -0.04 2.28 2.31 1x4kA1 PRO 59 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 1x4kA1 PRO 59 HG2 0.07 -0.03 0.02 -0.04 2.03 2.05 1x4kA1 PRO 59 HG3 0.06 0.12 0.06 -0.04 2.03 2.22 1x4kA1 PRO 59 HD2 0.10 -0.14 0.17 -0.04 3.68 3.77 1x4kA1 PRO 59 HD3 0.08 0.21 0.18 -0.04 3.65 4.08 1x4kA1 CYS 60 H 0.14 -0.01 -0.50 -0.55 8.50 7.58 1x4kA1 CYS 60 HA 0.09 0.20 0.52 -0.75 4.58 4.65 1x4kA1 CYS 60 HB2 0.25 -0.15 0.13 -0.04 2.97 3.16 1x4kA1 CYS 60 HB3 0.31 0.06 0.03 -0.04 2.97 3.32 1x4kA1 TYR 61 H 0.30 0.55 -0.16 -0.55 8.29 8.42 1x4kA1 TYR 61 HA -0.08 0.01 0.33 -0.75 4.56 4.07 1x4kA1 TYR 61 HB2 0.15 0.14 0.07 -0.04 3.06 3.38 1x4kA1 TYR 61 HB3 0.11 0.01 0.10 -0.04 2.98 3.16 1x4kA1 TYR 61 HD2 -0.05 -0.04 -0.06 -0.04 7.15 6.97 1x4kA1 TYR 61 HE2 -0.19 -0.02 -0.07 -0.04 6.85 6.52 1x4kA1 GLU 62 H 0.18 0.41 -0.25 -0.55 8.60 8.39 1x4kA1 GLU 62 HA -0.32 0.04 0.21 -0.75 4.29 3.47 1x4kA1 GLU 62 HB2 -0.00 0.03 0.01 -0.04 2.09 2.09 1x4kA1 GLU 62 HB3 -0.13 -0.01 -0.09 -0.04 1.99 1.72 1x4kA1 GLU 62 HG2 0.20 -0.00 0.09 -0.04 2.34 2.59 1x4kA1 GLU 62 HG3 0.07 -0.06 -0.02 -0.04 2.34 2.29 1x4kA1 LYS 63 H -0.05 0.20 -0.58 -0.55 8.42 7.44 1x4kA1 LYS 63 HA -0.12 0.01 0.31 -0.75 4.32 3.76 1x4kA1 LYS 63 HB2 -0.04 0.20 0.15 -0.04 1.87 2.14 1x4kA1 LYS 63 HB3 -0.06 -0.02 0.00 -0.04 1.79 1.67 1x4kA1 LYS 63 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 1x4kA1 LYS 63 HG3 -0.03 0.06 0.09 -0.04 1.46 1.54 1x4kA1 LYS 63 HD2 0.02 -0.05 0.11 -0.04 1.69 1.73 1x4kA1 LYS 63 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1x4kA1 LYS 63 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1x4kA1 LYS 63 HE3 0.01 0.05 -0.01 -0.04 2.99 3.01 1x4kA1 GLN 64 H -0.19 0.32 -0.25 -0.55 8.47 7.81 1x4kA1 GLN 64 HA -0.18 0.04 0.44 -0.75 4.36 3.91 1x4kA1 GLN 64 HB2 -0.47 0.16 0.18 -0.04 2.15 1.98 1x4kA1 GLN 64 HB3 -0.35 -0.06 -0.01 -0.04 2.02 1.56 1x4kA1 GLN 64 HG2 -0.30 0.02 0.00 -0.04 2.40 2.08 1x4kA1 GLN 64 HG3 -0.86 -0.12 -0.03 -0.04 2.39 1.34 1x4kA1 GLN 64 HE21 -0.13 -0.03 -0.04 -0.04 6.97 6.73 1x4kA1 GLN 64 HE22 -0.09 -0.00 -0.02 -0.04 7.69 7.54 1x4kA1 HIS 65 H -0.28 0.41 -0.23 -0.55 8.41 7.76 1x4kA1 HIS 65 HA -0.18 0.17 0.81 -0.75 4.63 4.68 1x4kA1 HIS 65 HB2 -0.18 -0.05 0.11 -0.04 3.26 3.10 1x4kA1 HIS 65 HB3 -0.45 -0.06 -0.04 -0.04 3.20 2.61 1x4kA1 HIS 65 HD2 -0.63 0.10 -0.48 -0.04 6.97 5.92 1x4kA1 HIS 65 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 1x4kA1 ALA 66 H -0.20 0.38 -0.50 -0.55 8.40 7.53 1x4kA1 ALA 66 HA -0.24 0.06 0.89 -0.75 4.34 4.29 1x4kA1 ALA 66 HB3 -0.22 -0.04 -0.06 -0.04 1.41 1.06 1x4kA1 SER 67 H -0.09 0.08 0.08 -0.55 8.46 7.98 1x4kA1 SER 67 HA -0.05 -0.05 0.32 -0.75 4.49 3.96 1x4kA1 SER 67 HB2 -0.05 -0.02 0.16 -0.04 3.95 4.01 1x4kA1 SER 67 HB3 -0.05 0.01 0.17 -0.04 3.93 4.02 1x4kA1 GLY 68 H -0.05 0.03 0.09 -0.55 8.43 7.95 1x4kA1 GLY 68 HA2 -0.04 -0.05 0.48 -0.51 4.01 3.89 1x4kA1 GLY 68 HA3 -0.05 0.17 0.50 -0.51 4.01 4.12 1x4kA1 PRO 69 HA -0.03 0.11 0.42 -0.51 4.44 4.44 1x4kA1 PRO 69 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1x4kA1 PRO 69 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1x4kA1 PRO 69 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 1x4kA1 PRO 69 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1x4kA1 PRO 69 HD2 -0.03 0.13 0.16 -0.04 3.68 3.90 1x4kA1 PRO 69 HD3 -0.03 0.06 0.12 -0.04 3.65 3.76 1x4kA1 SER 70 H -0.03 0.03 -0.49 -0.55 8.46 7.43 1x4kA1 SER 70 HA -0.02 0.07 0.67 -0.75 4.49 4.45 1x4kA1 SER 70 HB2 -0.02 0.03 0.09 -0.04 3.95 4.01 1x4kA1 SER 70 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.85 1x4kA1 SER 71 H -0.02 0.20 0.12 -0.55 8.46 8.22 1x4kA1 SER 71 HA -0.02 0.05 0.57 -0.75 4.49 4.34 1x4kA1 SER 71 HB2 -0.03 0.01 -0.10 -0.04 3.95 3.79 1x4kA1 SER 71 HB3 -0.02 -0.05 -0.04 -0.04 3.93 3.78 1x4kA1 GLY 72 H -0.01 0.26 0.02 -0.55 8.43 8.16 1x4kA1 GLY 72 HA2 -0.00 0.07 0.16 -0.51 4.01 3.73 1x4kA1 GLY 72 HA3 -0.00 0.21 0.59 -0.51 4.01 4.29