============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 8 0.900 -15.756 -4.097 11.015 -99.200 -91.000 TYR 31 0.840 -5.430 10.214 46.040 -99.200 -91.000 HIS 43 0.900 -8.257 11.690 35.289 -99.200 -91.000 HIS 48 0.900 -8.228 16.487 37.861 -99.200 -91.000 PHE 49 1.000 -3.942 21.452 34.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yujA1 PRO 10 HA -0.00 -0.10 0.20 -0.51 4.44 4.03 1yujA1 PRO 10 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 1yujA1 PRO 10 HB3 -0.00 -0.00 0.00 -0.04 2.02 1.98 1yujA1 PRO 10 HG2 -0.00 -0.01 0.01 -0.04 2.03 2.00 1yujA1 PRO 10 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1yujA1 PRO 10 HD2 -0.00 -0.01 0.04 -0.04 3.68 3.67 1yujA1 PRO 10 HD3 -0.00 -0.01 0.02 -0.04 3.65 3.63 1yujA1 LYS 11 H 0.00 0.08 0.06 -0.55 8.42 8.01 1yujA1 LYS 11 HA 0.00 0.10 0.61 -0.75 4.32 4.28 1yujA1 LYS 11 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1yujA1 LYS 11 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 1yujA1 LYS 11 HG2 0.00 0.04 -0.02 -0.04 1.46 1.44 1yujA1 LYS 11 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 1yujA1 LYS 11 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1yujA1 LYS 11 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1yujA1 LYS 11 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1yujA1 LYS 11 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1yujA1 ALA 12 H 0.00 0.12 0.13 -0.55 8.40 8.11 1yujA1 ALA 12 HA 0.00 0.05 0.43 -0.75 4.34 4.07 1yujA1 ALA 12 HB3 0.00 0.01 0.06 -0.04 1.41 1.45 1yujA1 LYS 13 H 0.00 0.14 0.18 -0.55 8.42 8.20 1yujA1 LYS 13 HA 0.00 0.08 0.58 -0.75 4.32 4.23 1yujA1 LYS 13 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 1yujA1 LYS 13 HB3 0.00 -0.03 0.14 -0.04 1.79 1.87 1yujA1 LYS 13 HG2 0.01 -0.01 -0.33 -0.04 1.46 1.09 1yujA1 LYS 13 HG3 0.00 0.01 -0.03 -0.04 1.46 1.41 1yujA1 LYS 13 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 1yujA1 LYS 13 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1yujA1 LYS 13 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1yujA1 LYS 13 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1yujA1 ARG 14 H 0.01 0.18 0.10 -0.55 8.46 8.20 1yujA1 ARG 14 HA 0.01 0.12 0.61 -0.75 4.34 4.33 1yujA1 ARG 14 HB2 0.01 -0.02 0.20 -0.04 1.90 2.04 1yujA1 ARG 14 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 1yujA1 ARG 14 HG2 0.01 0.02 -0.06 -0.04 1.67 1.60 1yujA1 ARG 14 HG3 0.01 0.06 -0.08 -0.04 1.67 1.62 1yujA1 ARG 14 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1yujA1 ARG 14 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 1yujA1 ALA 15 H 0.02 0.32 0.13 -0.55 8.40 8.31 1yujA1 ALA 15 HA 0.03 0.09 0.72 -0.75 4.34 4.42 1yujA1 ALA 15 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 1yujA1 LYS 16 H 0.04 0.18 0.13 -0.55 8.42 8.23 1yujA1 LYS 16 HA 0.02 0.19 0.63 -0.75 4.32 4.40 1yujA1 LYS 16 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 1yujA1 LYS 16 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 1yujA1 LYS 16 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 1yujA1 LYS 16 HG3 0.02 0.03 -0.09 -0.04 1.46 1.38 1yujA1 LYS 16 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1yujA1 LYS 16 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 1yujA1 LYS 16 HE2 0.01 0.00 -0.04 -0.04 2.99 2.91 1yujA1 LYS 16 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1yujA1 HIS 17 H 0.12 -0.06 -0.49 -0.55 8.41 7.44 1yujA1 HIS 17 HA 0.00 0.08 0.51 -0.75 4.63 4.48 1yujA1 HIS 17 HB2 0.00 -0.08 0.04 -0.04 3.26 3.18 1yujA1 HIS 17 HB3 0.00 0.02 -0.04 -0.04 3.20 3.15 1yujA1 HIS 17 HD2 0.00 -0.02 -0.00 -0.04 6.97 6.90 1yujA1 HIS 17 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1yujA1 PRO 18 HA 0.07 -0.00 0.32 -0.51 4.44 4.32 1yujA1 PRO 18 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 1yujA1 PRO 18 HB3 0.03 0.00 0.07 -0.04 2.02 2.08 1yujA1 PRO 18 HG2 0.03 0.09 0.07 -0.04 2.03 2.18 1yujA1 PRO 18 HG3 0.05 -0.03 0.05 -0.04 2.03 2.07 1yujA1 PRO 18 HD2 0.05 0.20 -0.19 -0.04 3.68 3.69 1yujA1 PRO 18 HD3 0.11 -0.13 -0.03 -0.04 3.65 3.55 1yujA1 PRO 19 HA -0.03 0.11 0.49 -0.51 4.44 4.50 1yujA1 PRO 19 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 1yujA1 PRO 19 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1yujA1 PRO 19 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 1yujA1 PRO 19 HG3 0.01 0.02 0.06 -0.04 2.03 2.09 1yujA1 PRO 19 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 1yujA1 PRO 19 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 1yujA1 GLY 20 H -0.01 0.11 0.13 -0.55 8.43 8.11 1yujA1 GLY 20 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1yujA1 GLY 20 HA3 -0.00 0.11 0.47 -0.51 4.01 4.07 1yujA1 THR 21 H -0.02 0.05 -0.21 -0.55 8.28 7.56 1yujA1 THR 21 HA -0.00 0.15 0.62 -0.75 4.39 4.40 1yujA1 THR 21 HB -0.01 0.12 -0.06 -0.04 4.32 4.33 1yujA1 THR 21 HG23 -0.02 -0.00 0.07 -0.04 1.22 1.22 1yujA1 GLU 22 H -0.00 0.31 0.04 -0.55 8.60 8.40 1yujA1 GLU 22 HA -0.01 0.05 0.52 -0.75 4.29 4.10 1yujA1 GLU 22 HB2 -0.00 0.01 0.05 -0.04 2.09 2.11 1yujA1 GLU 22 HB3 -0.00 -0.01 -0.05 -0.04 1.99 1.89 1yujA1 GLU 22 HG2 -0.00 -0.01 -0.07 -0.04 2.34 2.21 1yujA1 GLU 22 HG3 -0.00 0.06 -0.11 -0.04 2.34 2.24 1yujA1 LYS 23 H -0.00 0.11 0.13 -0.55 8.42 8.10 1yujA1 LYS 23 HA -0.00 0.19 0.62 -0.75 4.32 4.38 1yujA1 LYS 23 HB2 -0.00 -0.05 0.18 -0.04 1.87 1.95 1yujA1 LYS 23 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.72 1yujA1 LYS 23 HG2 -0.00 0.08 -0.10 -0.04 1.46 1.40 1yujA1 LYS 23 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1yujA1 LYS 23 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 1yujA1 LYS 23 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1yujA1 LYS 23 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1yujA1 LYS 23 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1yujA1 PRO 24 HA -0.00 0.11 0.59 -0.51 4.44 4.63 1yujA1 PRO 24 HB2 0.00 -0.13 0.04 -0.04 2.28 2.15 1yujA1 PRO 24 HB3 -0.00 0.11 0.06 -0.04 2.02 2.15 1yujA1 PRO 24 HG2 0.00 -0.09 0.11 -0.04 2.03 2.02 1yujA1 PRO 24 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 1yujA1 PRO 24 HD2 0.00 0.05 0.23 -0.04 3.68 3.92 1yujA1 PRO 24 HD3 -0.00 0.48 0.29 -0.04 3.65 4.38 1yujA1 ARG 25 H -0.00 0.26 0.20 -0.55 8.46 8.37 1yujA1 ARG 25 HA 0.00 0.09 0.48 -0.75 4.34 4.16 1yujA1 ARG 25 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 1yujA1 ARG 25 HB3 0.00 0.02 0.15 -0.04 1.80 1.92 1yujA1 ARG 25 HG2 -0.00 0.05 0.06 -0.04 1.67 1.74 1yujA1 ARG 25 HG3 0.00 0.02 0.05 -0.04 1.67 1.69 1yujA1 ARG 25 HD2 -0.00 0.05 0.02 -0.04 3.22 3.25 1yujA1 ARG 25 HD3 -0.00 -0.02 0.14 -0.04 3.22 3.29 1yujA1 SER 26 H 0.00 0.08 -0.47 -0.55 8.46 7.53 1yujA1 SER 26 HA 0.00 0.11 0.42 -0.75 4.49 4.27 1yujA1 SER 26 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 1yujA1 SER 26 HB3 0.00 0.06 0.09 -0.04 3.93 4.04 1yujA1 ARG 27 H 0.00 0.27 -0.57 -0.55 8.46 7.60 1yujA1 ARG 27 HA 0.00 0.18 0.76 -0.75 4.34 4.53 1yujA1 ARG 27 HB2 0.00 0.16 0.10 -0.04 1.90 2.12 1yujA1 ARG 27 HB3 0.00 -0.01 0.02 -0.04 1.80 1.78 1yujA1 ARG 27 HG2 0.00 -0.12 -0.20 -0.04 1.67 1.32 1yujA1 ARG 27 HG3 0.00 0.04 0.00 -0.04 1.67 1.67 1yujA1 ARG 27 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1yujA1 ARG 27 HD3 0.00 0.05 -0.04 -0.04 3.22 3.19 1yujA1 SER 28 H 0.00 0.04 -0.02 -0.55 8.46 7.94 1yujA1 SER 28 HA 0.00 0.17 0.81 -0.75 4.49 4.71 1yujA1 SER 28 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 1yujA1 SER 28 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 1yujA1 GLN 29 H 0.00 0.47 0.24 -0.55 8.47 8.64 1yujA1 GLN 29 HA 0.00 0.08 0.43 -0.75 4.36 4.11 1yujA1 GLN 29 HB2 0.00 -0.08 0.18 -0.04 2.15 2.21 1yujA1 GLN 29 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1yujA1 GLN 29 HG2 0.00 0.04 -0.08 -0.04 2.40 2.32 1yujA1 GLN 29 HG3 0.00 -0.01 0.07 -0.04 2.39 2.41 1yujA1 GLN 29 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 1yujA1 GLN 29 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1yujA1 SER 30 H 0.00 0.03 -0.56 -0.55 8.46 7.39 1yujA1 SER 30 HA 0.00 0.04 0.33 -0.75 4.49 4.11 1yujA1 SER 30 HB2 0.00 0.04 -0.15 -0.04 3.95 3.80 1yujA1 SER 30 HB3 0.00 -0.04 0.02 -0.04 3.93 3.86 1yujA1 GLU 31 H 0.00 0.20 -0.70 -0.55 8.60 7.55 1yujA1 GLU 31 HA 0.00 -0.02 0.70 -0.75 4.29 4.22 1yujA1 GLU 31 HB2 0.00 0.15 0.14 -0.04 2.09 2.35 1yujA1 GLU 31 HB3 0.00 -0.12 0.03 -0.04 1.99 1.86 1yujA1 GLU 31 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1yujA1 GLU 31 HG3 0.00 -0.01 0.09 -0.04 2.34 2.38 1yujA1 GLN 32 H 0.00 0.03 0.23 -0.55 8.47 8.19 1yujA1 GLN 32 HA 0.00 0.19 0.88 -0.75 4.36 4.68 1yujA1 GLN 32 HB2 0.00 -0.07 0.11 -0.04 2.15 2.16 1yujA1 GLN 32 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1yujA1 GLN 32 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.28 1yujA1 GLN 32 HG3 0.00 0.09 -0.09 -0.04 2.39 2.35 1yujA1 GLN 32 HE21 0.00 0.37 -0.25 -0.04 6.97 7.05 1yujA1 GLN 32 HE22 0.00 0.13 -0.26 -0.04 7.69 7.52 1yujA1 PRO 33 HA 0.00 0.01 0.46 -0.51 4.44 4.41 1yujA1 PRO 33 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 1yujA1 PRO 33 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 1yujA1 PRO 33 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 1yujA1 PRO 33 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1yujA1 PRO 33 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 1yujA1 PRO 33 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 1yujA1 ALA 34 H -0.00 0.42 0.32 -0.55 8.40 8.59 1yujA1 ALA 34 HA 0.00 0.03 0.76 -0.75 4.34 4.38 1yujA1 ALA 34 HB3 -0.00 -0.01 -0.16 -0.04 1.41 1.19 1yujA1 THR 35 H -0.00 0.16 0.13 -0.55 8.28 8.02 1yujA1 THR 35 HA -0.02 0.18 0.96 -0.75 4.39 4.76 1yujA1 THR 35 HB 0.03 -0.03 -0.01 -0.04 4.32 4.27 1yujA1 THR 35 HG23 0.09 0.04 -0.17 -0.04 1.22 1.14 1yujA1 CYS 36 H -0.06 0.58 0.07 -0.55 8.50 8.55 1yujA1 CYS 36 HA -0.03 0.19 0.64 -0.75 4.58 4.63 1yujA1 CYS 36 HB2 -0.22 0.11 0.05 -0.04 2.97 2.87 1yujA1 CYS 36 HB3 -0.09 -0.10 0.18 -0.04 2.97 2.92 1yujA1 PRO 37 HA -0.26 0.13 0.40 -0.51 4.44 4.20 1yujA1 PRO 37 HB2 -0.11 0.04 0.08 -0.04 2.28 2.26 1yujA1 PRO 37 HB3 -0.08 0.04 0.09 -0.04 2.02 2.04 1yujA1 PRO 37 HG2 -0.08 0.02 -0.01 -0.04 2.03 1.92 1yujA1 PRO 37 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 1yujA1 PRO 37 HD2 -0.03 0.03 0.21 -0.04 3.68 3.86 1yujA1 PRO 37 HD3 -0.03 0.29 0.25 -0.04 3.65 4.11 1yujA1 ILE 38 H -0.19 -0.07 -0.50 -0.55 8.25 6.94 1yujA1 ILE 38 HA -0.22 0.25 0.84 -0.75 4.18 4.30 1yujA1 ILE 38 HB -0.67 -0.12 0.10 -0.04 1.89 1.17 1yujA1 ILE 38 HG12 -0.27 0.08 -0.07 -0.04 1.49 1.19 1yujA1 ILE 38 HG13 -0.27 -0.11 -0.18 -0.04 1.21 0.61 1yujA1 ILE 38 HG23 -0.21 0.03 -0.08 -0.04 0.93 0.63 1yujA1 ILE 38 HD13 -0.68 0.02 -0.02 -0.04 0.88 0.16 1yujA1 CYS 39 H 0.04 0.01 0.06 -0.55 8.50 8.06 1yujA1 CYS 39 HA 0.10 0.27 0.79 -0.75 4.58 4.99 1yujA1 CYS 39 HB2 0.15 0.05 0.17 -0.04 2.97 3.30 1yujA1 CYS 39 HB3 0.29 0.07 0.04 -0.04 2.97 3.32 1yujA1 TYR 40 H -0.27 0.13 -0.31 -0.55 8.29 7.29 1yujA1 TYR 40 HA -0.00 0.21 0.31 -0.75 4.56 4.33 1yujA1 TYR 40 HB2 0.01 0.16 -0.23 -0.04 3.06 2.96 1yujA1 TYR 40 HB3 0.00 -0.05 0.15 -0.04 2.98 3.03 1yujA1 TYR 40 HD2 0.01 -0.01 -0.15 -0.04 7.15 6.95 1yujA1 TYR 40 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 1yujA1 ALA 41 H 0.04 -0.14 -0.54 -0.55 8.40 7.22 1yujA1 ALA 41 HA 0.02 0.09 0.39 -0.75 4.34 4.09 1yujA1 ALA 41 HB3 -0.22 -0.00 0.01 -0.04 1.41 1.16 1yujA1 VAL 42 H -0.01 0.13 0.20 -0.55 8.24 8.00 1yujA1 VAL 42 HA -0.02 0.12 0.82 -0.75 4.13 4.29 1yujA1 VAL 42 HB -0.00 -0.05 0.18 -0.04 2.12 2.21 1yujA1 VAL 42 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1yujA1 VAL 42 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1yujA1 ILE 43 H -0.05 0.78 0.40 -0.55 8.25 8.83 1yujA1 ILE 43 HA -0.02 0.05 0.84 -0.75 4.18 4.29 1yujA1 ILE 43 HB -0.03 0.07 -0.04 -0.04 1.89 1.85 1yujA1 ILE 43 HG12 -0.20 0.05 -0.30 -0.04 1.49 1.00 1yujA1 ILE 43 HG13 -0.09 -0.04 -0.18 -0.04 1.21 0.86 1yujA1 ILE 43 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 1yujA1 ILE 43 HD13 -0.08 0.02 -0.32 -0.04 0.88 0.46 1yujA1 ARG 44 H -0.00 0.12 0.10 -0.55 8.46 8.13 1yujA1 ARG 44 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1yujA1 ARG 44 HB2 0.00 -0.10 0.13 -0.04 1.90 1.89 1yujA1 ARG 44 HB3 0.00 0.06 -0.03 -0.04 1.80 1.79 1yujA1 ARG 44 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 1yujA1 ARG 44 HG3 0.00 0.00 0.08 -0.04 1.67 1.71 1yujA1 ARG 44 HD2 0.00 -0.01 0.00 -0.04 3.22 3.18 1yujA1 ARG 44 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1yujA1 GLN 45 H 0.00 0.01 0.01 -0.55 8.47 7.95 1yujA1 GLN 45 HA 0.01 0.18 0.51 -0.75 4.36 4.30 1yujA1 GLN 45 HB2 0.01 -0.08 0.09 -0.04 2.15 2.14 1yujA1 GLN 45 HB3 0.01 -0.04 0.07 -0.04 2.02 2.01 1yujA1 GLN 45 HG2 0.01 0.12 -0.02 -0.04 2.40 2.46 1yujA1 GLN 45 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1yujA1 GLN 45 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 1yujA1 GLN 45 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1yujA1 SER 46 H 0.01 0.21 0.21 -0.55 8.46 8.33 1yujA1 SER 46 HA 0.01 0.14 0.40 -0.75 4.49 4.29 1yujA1 SER 46 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1yujA1 SER 46 HB3 0.01 0.18 0.17 -0.04 3.93 4.25 1yujA1 ARG 47 H 0.01 0.12 -0.08 -0.55 8.46 7.96 1yujA1 ARG 47 HA 0.01 0.10 0.39 -0.75 4.34 4.09 1yujA1 ARG 47 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 1yujA1 ARG 47 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 1yujA1 ARG 47 HG2 0.01 -0.27 -0.02 -0.04 1.67 1.35 1yujA1 ARG 47 HG3 0.01 0.07 -0.20 -0.04 1.67 1.51 1yujA1 ARG 47 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 1yujA1 ARG 47 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1yujA1 ASN 48 H 0.02 0.09 -0.47 -0.55 8.53 7.62 1yujA1 ASN 48 HA 0.03 0.07 0.38 -0.75 4.76 4.49 1yujA1 ASN 48 HB2 0.02 0.15 0.01 -0.04 2.88 3.02 1yujA1 ASN 48 HB3 0.04 0.01 -0.00 -0.04 2.79 2.80 1yujA1 ASN 48 HD21 0.01 -0.05 0.03 -0.04 7.03 6.99 1yujA1 ASN 48 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 1yujA1 LEU 49 H 0.03 0.29 -0.51 -0.55 8.37 7.64 1yujA1 LEU 49 HA 0.07 0.00 0.32 -0.75 4.35 3.99 1yujA1 LEU 49 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 1yujA1 LEU 49 HB3 0.03 0.15 0.13 -0.04 1.64 1.91 1yujA1 LEU 49 HG 0.07 -0.09 -0.17 -0.04 1.64 1.41 1yujA1 LEU 49 HD13 -0.03 0.02 -0.33 -0.04 0.93 0.55 1yujA1 LEU 49 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1yujA1 ARG 50 H 0.04 0.41 -0.17 -0.55 8.46 8.18 1yujA1 ARG 50 HA 0.06 0.03 0.40 -0.75 4.34 4.07 1yujA1 ARG 50 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 1yujA1 ARG 50 HB3 0.02 0.04 0.14 -0.04 1.80 1.95 1yujA1 ARG 50 HG2 0.02 0.14 0.09 -0.04 1.67 1.88 1yujA1 ARG 50 HG3 0.01 -0.04 -0.26 -0.04 1.67 1.35 1yujA1 ARG 50 HD2 0.01 -0.02 0.07 -0.04 3.22 3.24 1yujA1 ARG 50 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1yujA1 ARG 51 H 0.05 0.30 -0.39 -0.55 8.46 7.87 1yujA1 ARG 51 HA 0.03 0.03 0.39 -0.75 4.34 4.03 1yujA1 ARG 51 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 1yujA1 ARG 51 HB3 0.06 0.17 0.11 -0.04 1.80 2.10 1yujA1 ARG 51 HG2 0.03 -0.02 -0.14 -0.04 1.67 1.51 1yujA1 ARG 51 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1yujA1 ARG 51 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1yujA1 ARG 51 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1yujA1 HIS 52 H 0.16 0.49 -0.29 -0.55 8.41 8.22 1yujA1 HIS 52 HA 0.03 -0.01 0.42 -0.75 4.63 4.32 1yujA1 HIS 52 HB2 0.04 -0.01 0.04 -0.04 3.26 3.29 1yujA1 HIS 52 HB3 0.06 0.20 0.17 -0.04 3.20 3.59 1yujA1 HIS 52 HD2 0.18 0.02 -0.20 -0.04 6.97 6.92 1yujA1 HIS 52 HE1 0.02 0.04 -0.01 -0.04 7.75 7.76 1yujA1 LEU 53 H 0.17 0.51 -0.27 -0.55 8.37 8.24 1yujA1 LEU 53 HA 0.29 -0.03 0.38 -0.75 4.35 4.24 1yujA1 LEU 53 HB2 0.12 0.22 0.16 -0.04 1.64 2.09 1yujA1 LEU 53 HB3 0.33 -0.06 0.05 -0.04 1.64 1.92 1yujA1 LEU 53 HG 0.17 0.26 0.10 -0.04 1.64 2.12 1yujA1 LEU 53 HD13 0.07 -0.01 0.01 -0.04 0.93 0.97 1yujA1 LEU 53 HD23 0.22 -0.03 -0.01 -0.04 0.89 1.03 1yujA1 GLU 54 H 0.07 0.39 -0.28 -0.55 8.60 8.23 1yujA1 GLU 54 HA 0.14 0.00 0.37 -0.75 4.29 4.04 1yujA1 GLU 54 HB2 0.02 0.12 0.08 -0.04 2.09 2.27 1yujA1 GLU 54 HB3 0.03 0.01 -0.00 -0.04 1.99 1.98 1yujA1 GLU 54 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 1yujA1 GLU 54 HG3 0.00 -0.03 -0.01 -0.04 2.34 2.26 1yujA1 LEU 55 H -0.06 0.30 -0.33 -0.55 8.37 7.73 1yujA1 LEU 55 HA -0.05 0.16 0.75 -0.75 4.35 4.45 1yujA1 LEU 55 HB2 -0.11 -0.01 0.13 -0.04 1.64 1.61 1yujA1 LEU 55 HB3 -0.07 -0.03 -0.00 -0.04 1.64 1.50 1yujA1 LEU 55 HG -0.01 0.14 -0.04 -0.04 1.64 1.68 1yujA1 LEU 55 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 1yujA1 LEU 55 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1yujA1 ARG 56 H -0.43 0.57 0.11 -0.55 8.46 8.16 1yujA1 ARG 56 HA -0.32 0.19 0.76 -0.75 4.34 4.22 1yujA1 ARG 56 HB2 -1.09 0.00 0.08 -0.04 1.90 0.85 1yujA1 ARG 56 HB3 -0.52 -0.02 0.18 -0.04 1.80 1.40 1yujA1 ARG 56 HG2 -0.35 -0.04 -0.05 -0.04 1.67 1.19 1yujA1 ARG 56 HG3 -0.08 -0.05 0.00 -0.04 1.67 1.51 1yujA1 ARG 56 HD2 -0.14 0.13 -0.33 -0.04 3.22 2.84 1yujA1 ARG 56 HD3 -0.06 -0.03 -0.06 -0.04 3.22 3.03 1yujA1 HIS 57 H -0.17 0.12 -0.43 -0.55 8.41 7.38 1yujA1 HIS 57 HA -0.15 0.15 0.69 -0.75 4.63 4.56 1yujA1 HIS 57 HB2 -0.04 0.07 0.21 -0.04 3.26 3.47 1yujA1 HIS 57 HB3 -0.30 -0.02 0.05 -0.04 3.20 2.90 1yujA1 HIS 57 HD2 -0.08 -0.01 -0.17 -0.04 6.97 6.67 1yujA1 HIS 57 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66 1yujA1 PHE 58 H 0.24 0.76 0.28 -0.55 8.34 9.07 1yujA1 PHE 58 HA 0.02 0.11 0.58 -0.75 4.62 4.58 1yujA1 PHE 58 HB2 0.01 0.03 -0.02 -0.04 3.15 3.13 1yujA1 PHE 58 HB3 0.01 0.01 0.16 -0.04 3.06 3.20 1yujA1 PHE 58 HD2 0.02 0.03 0.02 -0.04 7.28 7.32 1yujA1 PHE 58 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.31 1yujA1 PHE 58 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.24 1yujA1 ALA 59 H 0.01 -0.12 -0.88 -0.55 8.40 6.87 1yujA1 ALA 59 HA 0.04 0.07 0.49 -0.75 4.34 4.18 1yujA1 ALA 59 HB3 -0.04 -0.11 0.02 -0.04 1.41 1.25 1yujA1 LYS 60 H 0.02 0.01 -0.90 -0.55 8.42 6.99 1yujA1 LYS 60 HA -0.01 0.06 0.57 -0.75 4.32 4.18 1yujA1 LYS 60 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 1yujA1 LYS 60 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 1yujA1 LYS 60 HG2 0.01 -0.06 0.06 -0.04 1.46 1.43 1yujA1 LYS 60 HG3 0.02 0.23 -0.13 -0.04 1.46 1.53 1yujA1 LYS 60 HD2 -0.03 -0.05 -0.00 -0.04 1.69 1.57 1yujA1 LYS 60 HD3 -0.08 0.03 0.04 -0.04 1.68 1.63 1yujA1 LYS 60 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1yujA1 LYS 60 HE3 -0.09 -0.07 -0.00 -0.04 2.99 2.79 1yujA1 PRO 61 HA 0.01 0.00 0.29 -0.51 4.44 4.24 1yujA1 PRO 61 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1yujA1 PRO 61 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1yujA1 PRO 61 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 1yujA1 PRO 61 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1yujA1 PRO 61 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1yujA1 PRO 61 HD3 -0.00 0.18 0.23 -0.04 3.65 4.01 1yujA1 GLY 62 H 0.02 0.07 0.04 -0.55 8.43 8.01 1yujA1 GLY 62 HA2 0.03 0.16 0.61 -0.51 4.01 4.31 1yujA1 GLY 62 HA3 0.03 -0.05 0.37 -0.51 4.01 3.85 1yujA1 VAL 63 H 0.02 0.12 0.06 -0.55 8.24 7.89 1yujA1 VAL 63 HA 0.01 0.22 0.57 -0.75 4.13 4.18 1yujA1 VAL 63 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1yujA1 VAL 63 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 1yujA1 VAL 63 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89