============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 16 0.840 12.942 -5.965 1.898 -99.200 -91.000 TRP 26 1.040 8.299 7.349 -1.571 -99.200 -91.000 TRP6 26 1.020 6.408 6.731 -2.838 -99.200 -91.000 PHE 31 1.000 5.499 -8.766 -3.729 -99.200 -91.000 HIS 40 0.900 11.813 -2.150 12.614 -99.200 -91.000 HIS 42 0.900 7.457 -9.283 8.668 -99.200 -91.000 PHE 48 1.000 -1.132 -10.940 11.983 -99.200 -91.000 HIS 67 0.900 -0.128 10.035 15.044 -99.200 -91.000 HIS 68 0.900 5.668 7.344 14.268 -99.200 -91.000 HIS 69 0.900 3.084 1.647 18.009 -99.200 -91.000 HIS 70 0.900 10.644 4.486 13.718 -99.200 -91.000 HIS 71 0.900 10.179 5.663 23.171 -99.200 -91.000 HIS 72 0.900 16.705 2.124 16.550 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA10 ALA 1 HA -0.00 -0.02 0.19 -0.75 4.34 3.76 2jyeA10 ALA 1 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 2jyeA10 MET 2 H 0.00 0.16 0.06 -0.55 8.47 8.14 2jyeA10 MET 2 HA 0.00 0.15 0.87 -0.75 4.52 4.79 2jyeA10 MET 2 HB2 0.01 -0.01 0.11 -0.04 2.15 2.21 2jyeA10 MET 2 HB3 0.01 -0.06 0.15 -0.04 2.03 2.09 2jyeA10 MET 2 HG2 0.01 -0.05 -0.01 -0.04 2.63 2.54 2jyeA10 MET 2 HG3 0.00 0.05 0.03 -0.04 2.56 2.60 2jyeA10 MET 2 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2jyeA10 ASP 3 H -0.00 0.30 0.04 -0.55 8.40 8.19 2jyeA10 ASP 3 HA 0.01 -0.06 0.57 -0.75 4.63 4.40 2jyeA10 ASP 3 HB2 -0.02 0.03 -0.16 -0.04 2.71 2.52 2jyeA10 ASP 3 HB3 -0.01 0.10 -0.18 -0.04 2.70 2.57 2jyeA10 VAL 4 H 0.01 0.29 0.14 -0.55 8.24 8.13 2jyeA10 VAL 4 HA -0.02 0.09 0.69 -0.75 4.13 4.14 2jyeA10 VAL 4 HB 0.01 0.26 0.14 -0.04 2.12 2.49 2jyeA10 VAL 4 HG13 -0.04 -0.04 -0.05 -0.04 0.97 0.80 2jyeA10 VAL 4 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.88 2jyeA10 LYS 5 H -0.06 0.24 0.14 -0.55 8.42 8.17 2jyeA10 LYS 5 HA -0.08 0.03 0.81 -0.75 4.32 4.32 2jyeA10 LYS 5 HB2 -0.05 0.06 -0.19 -0.04 1.87 1.65 2jyeA10 LYS 5 HB3 -0.07 -0.01 0.04 -0.04 1.79 1.71 2jyeA10 LYS 5 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 2jyeA10 LYS 5 HG3 -0.06 -0.06 0.18 -0.04 1.46 1.47 2jyeA10 LYS 5 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 2jyeA10 LYS 5 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.50 2jyeA10 LYS 5 HE2 -0.02 -0.00 0.08 -0.04 2.99 3.00 2jyeA10 LYS 5 HE3 -0.02 0.07 -0.03 -0.04 2.99 2.97 2jyeA10 CYS 6 H -0.19 0.09 0.07 -0.55 8.50 7.92 2jyeA10 CYS 6 HA -0.40 0.23 0.78 -0.75 4.58 4.45 2jyeA10 CYS 6 HB2 -0.42 -0.06 0.03 -0.04 2.97 2.49 2jyeA10 CYS 6 HB3 -1.42 -0.03 -0.08 -0.04 2.97 1.40 2jyeA10 ASP 7 H -0.18 0.10 0.11 -0.55 8.40 7.88 2jyeA10 ASP 7 HA -0.08 0.25 0.55 -0.75 4.63 4.60 2jyeA10 ASP 7 HB2 -0.05 -0.03 -0.29 -0.04 2.71 2.30 2jyeA10 ASP 7 HB3 0.13 -0.11 -0.02 -0.04 2.70 2.65 2jyeA10 MET 8 H 0.03 0.21 0.08 -0.55 8.47 8.24 2jyeA10 MET 8 HA -0.01 0.21 0.61 -0.75 4.52 4.58 2jyeA10 MET 8 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2jyeA10 MET 8 HB3 0.02 0.03 0.21 -0.04 2.03 2.24 2jyeA10 MET 8 HG2 -0.00 0.05 0.08 -0.04 2.63 2.72 2jyeA10 MET 8 HG3 -0.00 0.01 0.03 -0.04 2.56 2.55 2jyeA10 MET 8 HE3 0.01 -0.00 0.03 -0.04 2.10 2.10 2jyeA10 GLU 9 H 0.02 -0.05 -0.69 -0.55 8.60 7.33 2jyeA10 GLU 9 HA 0.02 0.17 0.50 -0.75 4.29 4.22 2jyeA10 GLU 9 HB2 0.04 0.01 -0.01 -0.04 2.09 2.09 2jyeA10 GLU 9 HB3 0.03 0.15 0.02 -0.04 1.99 2.15 2jyeA10 GLU 9 HG2 0.09 -0.24 -0.35 -0.04 2.34 1.79 2jyeA10 GLU 9 HG3 0.13 -0.07 -0.12 -0.04 2.34 2.24 2jyeA10 VAL 10 H 0.03 -0.20 0.01 -0.55 8.24 7.53 2jyeA10 VAL 10 HA 0.04 0.25 0.74 -0.75 4.13 4.40 2jyeA10 VAL 10 HB 0.15 -0.06 -0.01 -0.04 2.12 2.16 2jyeA10 VAL 10 HG13 -0.09 0.05 -0.01 -0.04 0.97 0.88 2jyeA10 VAL 10 HG23 0.09 0.02 -0.24 -0.04 0.95 0.78 2jyeA10 SER 11 H -0.01 0.16 -0.02 -0.55 8.46 8.03 2jyeA10 SER 11 HA -0.04 0.20 0.68 -0.75 4.49 4.57 2jyeA10 SER 11 HB2 -0.06 0.02 0.03 -0.04 3.95 3.90 2jyeA10 SER 11 HB3 -0.03 0.09 -0.13 -0.04 3.93 3.82 2jyeA10 CYS 12 H -0.04 0.27 -0.01 -0.55 8.50 8.18 2jyeA10 CYS 12 HA -0.13 0.18 0.78 -0.75 4.58 4.65 2jyeA10 CYS 12 HB2 0.03 -0.02 -0.08 -0.04 2.97 2.86 2jyeA10 CYS 12 HB3 0.14 -0.02 -0.32 -0.04 2.97 2.73 2jyeA10 PRO 13 HA 0.02 -0.06 0.52 -0.51 4.44 4.42 2jyeA10 PRO 13 HB2 0.05 -0.02 0.20 -0.04 2.28 2.46 2jyeA10 PRO 13 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 2jyeA10 PRO 13 HG2 -0.12 0.09 -0.07 -0.04 2.03 1.89 2jyeA10 PRO 13 HG3 -0.19 0.04 0.04 -0.04 2.03 1.88 2jyeA10 PRO 13 HD2 -0.74 0.03 0.16 -0.04 3.68 3.08 2jyeA10 PRO 13 HD3 -0.24 0.42 0.05 -0.04 3.65 3.84 2jyeA10 ASP 14 H 0.08 0.22 0.14 -0.55 8.40 8.29 2jyeA10 ASP 14 HA 0.08 -0.03 0.39 -0.75 4.63 4.32 2jyeA10 ASP 14 HB2 0.07 0.02 0.16 -0.04 2.71 2.91 2jyeA10 ASP 14 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 2jyeA10 GLY 15 H 0.07 0.11 0.20 -0.55 8.43 8.26 2jyeA10 GLY 15 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 2jyeA10 GLY 15 HA3 -0.09 0.15 0.63 -0.51 4.01 4.18 2jyeA10 TYR 16 H 0.24 0.41 -0.08 -0.55 8.29 8.31 2jyeA10 TYR 16 HA 0.08 0.38 0.95 -0.75 4.56 5.22 2jyeA10 TYR 16 HB2 0.03 0.09 -0.23 -0.04 3.06 2.91 2jyeA10 TYR 16 HB3 0.03 -0.14 -0.12 -0.04 2.98 2.71 2jyeA10 TYR 16 HD2 0.03 0.02 -0.61 -0.04 7.15 6.54 2jyeA10 TYR 16 HE2 0.02 -0.00 -0.08 -0.04 6.85 6.75 2jyeA10 THR 17 H 0.14 0.31 0.35 -0.55 8.28 8.53 2jyeA10 THR 17 HA 0.06 0.18 0.92 -0.75 4.39 4.80 2jyeA10 THR 17 HB -0.08 0.03 -0.05 -0.04 4.32 4.18 2jyeA10 THR 17 HG23 -0.11 0.01 0.06 -0.04 1.22 1.14 2jyeA10 CYS 18 H 0.01 0.17 0.16 -0.55 8.50 8.30 2jyeA10 CYS 18 HA 0.12 0.50 1.06 -0.75 4.58 5.51 2jyeA10 CYS 18 HB2 -0.10 -0.07 -0.02 -0.04 2.97 2.74 2jyeA10 CYS 18 HB3 -0.07 -0.04 -0.06 -0.04 2.97 2.76 2jyeA10 CYS 19 H 0.25 0.53 0.39 -0.55 8.50 9.13 2jyeA10 CYS 19 HA 0.40 0.09 0.87 -0.75 4.58 5.19 2jyeA10 CYS 19 HB2 0.09 -0.06 -0.15 -0.04 2.97 2.81 2jyeA10 CYS 19 HB3 0.07 0.26 0.09 -0.04 2.97 3.36 2jyeA10 ARG 20 H -0.00 0.13 0.14 -0.55 8.46 8.18 2jyeA10 ARG 20 HA -0.54 0.06 0.44 -0.75 4.34 3.54 2jyeA10 ARG 20 HB2 -0.40 0.03 0.11 -0.04 1.90 1.59 2jyeA10 ARG 20 HB3 -0.43 0.00 -0.03 -0.04 1.80 1.29 2jyeA10 ARG 20 HG2 -3.14 -0.05 -0.05 -0.04 1.67 -1.61 2jyeA10 ARG 20 HG3 -1.03 0.06 -0.01 -0.04 1.67 0.65 2jyeA10 ARG 20 HD2 -0.65 -0.15 -0.06 -0.04 3.22 2.31 2jyeA10 ARG 20 HD3 -1.51 -0.04 -0.25 -0.04 3.22 1.38 2jyeA10 LEU 21 H -0.26 0.11 0.16 -0.55 8.37 7.83 2jyeA10 LEU 21 HA -0.10 0.29 0.93 -0.75 4.35 4.72 2jyeA10 LEU 21 HB2 -0.12 -0.02 0.18 -0.04 1.64 1.64 2jyeA10 LEU 21 HB3 -0.10 0.03 0.12 -0.04 1.64 1.64 2jyeA10 LEU 21 HG -0.03 0.14 -0.21 -0.04 1.64 1.50 2jyeA10 LEU 21 HD13 -0.02 0.04 -0.08 -0.04 0.93 0.83 2jyeA10 LEU 21 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 2jyeA10 GLN 22 H -0.14 0.16 0.15 -0.55 8.47 8.09 2jyeA10 GLN 22 HA -0.11 0.30 0.76 -0.75 4.36 4.56 2jyeA10 GLN 22 HB2 -0.09 0.05 0.25 -0.04 2.15 2.32 2jyeA10 GLN 22 HB3 -0.11 0.09 0.11 -0.04 2.02 2.07 2jyeA10 GLN 22 HG2 -0.15 -0.15 0.15 -0.04 2.40 2.21 2jyeA10 GLN 22 HG3 -0.16 0.05 0.06 -0.04 2.39 2.31 2jyeA10 GLN 22 HE21 -0.18 0.02 0.03 -0.04 6.97 6.81 2jyeA10 GLN 22 HE22 -0.24 -0.01 0.01 -0.04 7.69 7.40 2jyeA10 SER 23 H -0.19 0.07 -0.63 -0.55 8.46 7.16 2jyeA10 SER 23 HA -0.25 0.00 0.22 -0.75 4.49 3.71 2jyeA10 SER 23 HB2 -0.10 0.13 0.10 -0.04 3.95 4.04 2jyeA10 SER 23 HB3 -0.13 -0.01 0.07 -0.04 3.93 3.82 2jyeA10 GLY 24 H -0.14 -0.13 -0.89 -0.55 8.43 6.72 2jyeA10 GLY 24 HA2 -0.08 0.17 0.50 -0.51 4.01 4.08 2jyeA10 GLY 24 HA3 -0.10 0.01 0.22 -0.51 4.01 3.63 2jyeA10 ALA 25 H -0.19 -0.01 -0.06 -0.55 8.40 7.60 2jyeA10 ALA 25 HA -0.10 0.11 0.25 -0.75 4.34 3.85 2jyeA10 ALA 25 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 2jyeA10 TRP 26 H 0.26 0.11 0.04 -0.55 7.97 7.84 2jyeA10 TRP 26 HA -0.02 0.14 0.55 -0.75 4.62 4.54 2jyeA10 TRP 26 HB2 -0.01 -0.07 -0.05 -0.04 3.23 3.06 2jyeA10 TRP 26 HB3 -0.01 0.00 -0.07 -0.04 3.23 3.11 2jyeA10 TRP 26 HD1 -0.01 -0.06 -0.10 -0.04 7.22 7.01 2jyeA10 TRP 26 HE1 -0.01 0.06 -0.09 -0.04 10.20 10.12 2jyeA10 TRP 26 HE3 -0.01 -0.08 -0.43 -0.04 7.59 7.03 2jyeA10 TRP 26 HZ2 -0.01 0.04 -0.03 -0.04 7.44 7.41 2jyeA10 TRP 26 HZ3 -0.01 0.05 0.00 -0.04 7.13 7.13 2jyeA10 TRP 26 HH2 -0.01 0.04 -0.00 -0.04 7.19 7.17 2jyeA10 GLY 27 H 0.26 0.33 0.23 -0.55 8.43 8.70 2jyeA10 GLY 27 HA2 0.10 0.15 0.97 -0.51 4.01 4.72 2jyeA10 GLY 27 HA3 0.09 0.14 0.34 -0.51 4.01 4.07 2jyeA10 CYS 28 H 0.08 0.17 0.15 -0.55 8.50 8.35 2jyeA10 CYS 28 HA 0.13 0.53 1.06 -0.75 4.58 5.55 2jyeA10 CYS 28 HB2 0.02 -0.00 0.14 -0.04 2.97 3.08 2jyeA10 CYS 28 HB3 0.09 0.04 -0.04 -0.04 2.97 3.02 2jyeA10 CYS 29 H 0.12 0.56 0.35 -0.55 8.50 8.98 2jyeA10 CYS 29 HA 0.09 0.18 0.88 -0.75 4.58 4.99 2jyeA10 CYS 29 HB2 0.02 -0.01 -0.12 -0.04 2.97 2.82 2jyeA10 CYS 29 HB3 -0.01 0.04 0.13 -0.04 2.97 3.09 2jyeA10 PRO 30 HA -0.76 0.27 0.49 -0.51 4.44 3.92 2jyeA10 PRO 30 HB2 -0.31 0.07 0.27 -0.04 2.28 2.26 2jyeA10 PRO 30 HB3 -0.62 -0.00 0.11 -0.04 2.02 1.47 2jyeA10 PRO 30 HG2 -0.32 0.06 0.05 -0.04 2.03 1.78 2jyeA10 PRO 30 HG3 -0.08 -0.01 0.09 -0.04 2.03 2.00 2jyeA10 PRO 30 HD2 -0.03 -0.06 0.18 -0.04 3.68 3.74 2jyeA10 PRO 30 HD3 0.13 0.21 0.22 -0.04 3.65 4.16 2jyeA10 PHE 31 H -0.07 0.19 -1.00 -0.55 8.34 6.91 2jyeA10 PHE 31 HA -0.06 -0.04 0.30 -0.75 4.62 4.07 2jyeA10 PHE 31 HB2 -0.12 0.21 -0.35 -0.04 3.15 2.84 2jyeA10 PHE 31 HB3 -0.09 0.03 0.04 -0.04 3.06 3.00 2jyeA10 PHE 31 HD2 -0.04 -0.14 -0.03 -0.04 7.28 7.03 2jyeA10 PHE 31 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 2jyeA10 PHE 31 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 2jyeA10 THR 32 H 0.11 -0.09 0.20 -0.55 8.28 7.95 2jyeA10 THR 32 HA 0.09 0.11 0.36 -0.75 4.39 4.19 2jyeA10 THR 32 HB 0.02 0.03 0.18 -0.04 4.32 4.50 2jyeA10 THR 32 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2jyeA10 GLN 33 H 0.46 0.00 0.19 -0.55 8.47 8.58 2jyeA10 GLN 33 HA 0.25 0.00 0.37 -0.75 4.36 4.23 2jyeA10 GLN 33 HB2 0.06 0.26 0.07 -0.04 2.15 2.50 2jyeA10 GLN 33 HB3 0.07 -0.03 0.19 -0.04 2.02 2.21 2jyeA10 GLN 33 HG2 0.08 -0.01 0.01 -0.04 2.40 2.45 2jyeA10 GLN 33 HG3 0.11 -0.09 -0.25 -0.04 2.39 2.11 2jyeA10 GLN 33 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2jyeA10 GLN 33 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2jyeA10 ALA 34 H -0.03 0.04 -0.80 -0.55 8.40 7.06 2jyeA10 ALA 34 HA -0.05 0.01 0.34 -0.75 4.34 3.88 2jyeA10 ALA 34 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 2jyeA10 VAL 35 H -0.02 0.07 0.09 -0.55 8.24 7.82 2jyeA10 VAL 35 HA -0.01 -0.06 0.38 -0.75 4.13 3.68 2jyeA10 VAL 35 HB -0.00 0.39 0.05 -0.04 2.12 2.52 2jyeA10 VAL 35 HG13 0.02 -0.26 -0.03 -0.04 0.97 0.66 2jyeA10 VAL 35 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2jyeA10 CYS 36 H -0.01 -0.15 0.18 -0.55 8.50 7.98 2jyeA10 CYS 36 HA -0.02 0.11 0.39 -0.75 4.58 4.30 2jyeA10 CYS 36 HB2 0.00 0.01 0.04 -0.04 2.97 2.97 2jyeA10 CYS 36 HB3 -0.04 0.05 -0.39 -0.04 2.97 2.55 2jyeA10 CYS 37 H 0.01 -0.23 0.13 -0.55 8.50 7.86 2jyeA10 CYS 37 HA 0.00 0.22 0.84 -0.75 4.58 4.89 2jyeA10 CYS 37 HB2 0.00 0.17 0.17 -0.04 2.97 3.27 2jyeA10 CYS 37 HB3 -0.01 0.09 0.03 -0.04 2.97 3.04 2jyeA10 GLU 38 H 0.02 0.31 0.05 -0.55 8.60 8.43 2jyeA10 GLU 38 HA 0.04 0.15 0.44 -0.75 4.29 4.17 2jyeA10 GLU 38 HB2 0.09 -0.11 -0.26 -0.04 2.09 1.76 2jyeA10 GLU 38 HB3 0.06 0.21 -0.52 -0.04 1.99 1.70 2jyeA10 GLU 38 HG2 0.08 -0.04 -0.26 -0.04 2.34 2.08 2jyeA10 GLU 38 HG3 0.09 -0.10 -0.38 -0.04 2.34 1.91 2jyeA10 ASP 39 H 0.07 0.26 -0.07 -0.55 8.40 8.11 2jyeA10 ASP 39 HA 0.11 0.20 0.90 -0.75 4.63 5.08 2jyeA10 ASP 39 HB2 0.18 0.02 0.11 -0.04 2.71 2.97 2jyeA10 ASP 39 HB3 0.05 0.03 -0.02 -0.04 2.70 2.71 2jyeA10 HIS 40 H 0.13 0.18 -0.11 -0.55 8.41 8.07 2jyeA10 HIS 40 HA 0.07 0.03 0.33 -0.75 4.63 4.31 2jyeA10 HIS 40 HB2 0.06 -0.06 -0.24 -0.04 3.26 2.98 2jyeA10 HIS 40 HB3 -0.00 0.17 0.36 -0.04 3.20 3.68 2jyeA10 HIS 40 HD2 -0.02 0.01 0.03 -0.04 6.97 6.94 2jyeA10 HIS 40 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 2jyeA10 ILE 41 H 0.12 -0.08 -0.05 -0.55 8.25 7.69 2jyeA10 ILE 41 HA 0.03 0.18 0.56 -0.75 4.18 4.19 2jyeA10 ILE 41 HB 0.08 0.12 -0.30 -0.04 1.89 1.75 2jyeA10 ILE 41 HG12 -0.04 0.01 0.16 -0.04 1.49 1.59 2jyeA10 ILE 41 HG13 -0.04 0.01 0.20 -0.04 1.21 1.34 2jyeA10 ILE 41 HG23 0.06 -0.04 -0.03 -0.04 0.93 0.87 2jyeA10 ILE 41 HD13 0.01 0.00 0.05 -0.04 0.88 0.90 2jyeA10 HIS 42 H 0.17 -0.09 0.06 -0.55 8.41 8.00 2jyeA10 HIS 42 HA 0.04 0.04 0.33 -0.75 4.63 4.29 2jyeA10 HIS 42 HB2 0.04 0.24 -0.29 -0.04 3.26 3.21 2jyeA10 HIS 42 HB3 0.06 0.01 -0.05 -0.04 3.20 3.18 2jyeA10 HIS 42 HD2 0.04 -0.07 0.03 -0.04 6.97 6.92 2jyeA10 HIS 42 HE1 0.04 0.02 -0.01 -0.04 7.75 7.75 2jyeA10 CYS 43 H 0.02 0.20 -0.08 -0.55 8.50 8.10 2jyeA10 CYS 43 HA 0.05 0.16 0.35 -0.75 4.58 4.38 2jyeA10 CYS 43 HB2 -0.01 0.19 0.02 -0.04 2.97 3.14 2jyeA10 CYS 43 HB3 -0.00 -0.11 -0.27 -0.04 2.97 2.54 2jyeA10 CYS 44 H 0.12 0.54 -0.56 -0.55 8.50 8.05 2jyeA10 CYS 44 HA 0.27 0.09 0.16 -0.75 4.58 4.35 2jyeA10 CYS 44 HB2 0.13 0.09 -0.00 -0.04 2.97 3.14 2jyeA10 CYS 44 HB3 0.25 -0.12 -0.36 -0.04 2.97 2.70 2jyeA10 PRO 45 HA 0.09 0.11 0.34 -0.51 4.44 4.47 2jyeA10 PRO 45 HB2 0.20 0.04 0.19 -0.04 2.28 2.67 2jyeA10 PRO 45 HB3 0.19 -0.01 0.04 -0.04 2.02 2.20 2jyeA10 PRO 45 HG2 0.61 0.08 0.05 -0.04 2.03 2.73 2jyeA10 PRO 45 HG3 0.38 0.01 0.02 -0.04 2.03 2.39 2jyeA10 PRO 45 HD2 0.36 0.10 0.02 -0.04 3.68 4.11 2jyeA10 PRO 45 HD3 0.27 0.01 -0.07 -0.04 3.65 3.83 2jyeA10 ALA 46 H 0.04 0.58 0.13 -0.55 8.40 8.61 2jyeA10 ALA 46 HA -0.09 0.02 0.38 -0.75 4.34 3.90 2jyeA10 ALA 46 HB3 -0.08 0.00 -0.07 -0.04 1.41 1.22 2jyeA10 GLY 47 H -0.20 0.15 0.08 -0.55 8.43 7.91 2jyeA10 GLY 47 HA2 -0.25 -0.01 0.35 -0.51 4.01 3.59 2jyeA10 GLY 47 HA3 -0.69 0.16 0.52 -0.51 4.01 3.49 2jyeA10 PHE 48 H -0.43 0.07 -1.10 -0.55 8.34 6.32 2jyeA10 PHE 48 HA 0.02 0.40 0.75 -0.75 4.62 5.03 2jyeA10 PHE 48 HB2 0.03 -0.07 -0.31 -0.04 3.15 2.76 2jyeA10 PHE 48 HB3 0.02 -0.14 -0.41 -0.04 3.06 2.49 2jyeA10 PHE 48 HD2 0.03 -0.14 -0.47 -0.04 7.28 6.67 2jyeA10 PHE 48 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.28 2jyeA10 PHE 48 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.23 2jyeA10 THR 49 H 0.20 0.22 0.32 -0.55 8.28 8.47 2jyeA10 THR 49 HA 0.08 0.11 0.46 -0.75 4.39 4.29 2jyeA10 THR 49 HB 0.04 0.14 -0.02 -0.04 4.32 4.44 2jyeA10 THR 49 HG23 0.06 0.00 -0.19 -0.04 1.22 1.04 2jyeA10 CYS 50 H 0.04 0.15 0.07 -0.55 8.50 8.21 2jyeA10 CYS 50 HA 0.03 0.18 0.16 -0.75 4.58 4.20 2jyeA10 CYS 50 HB2 0.02 -0.01 0.16 -0.04 2.97 3.10 2jyeA10 CYS 50 HB3 0.01 -0.07 -0.01 -0.04 2.97 2.87 2jyeA10 ASP 51 H 0.03 0.55 0.33 -0.55 8.40 8.76 2jyeA10 ASP 51 HA 0.01 0.23 0.94 -0.75 4.63 5.06 2jyeA10 ASP 51 HB2 0.03 0.13 0.18 -0.04 2.71 3.00 2jyeA10 ASP 51 HB3 0.02 -0.24 0.27 -0.04 2.70 2.71 2jyeA10 THR 52 H 0.01 0.25 0.25 -0.55 8.28 8.23 2jyeA10 THR 52 HA 0.01 -0.02 0.48 -0.75 4.39 4.11 2jyeA10 THR 52 HB 0.01 -0.17 0.23 -0.04 4.32 4.35 2jyeA10 THR 52 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 2jyeA10 GLN 53 H 0.00 0.03 -0.42 -0.55 8.47 7.54 2jyeA10 GLN 53 HA -0.01 0.05 0.21 -0.75 4.36 3.86 2jyeA10 GLN 53 HB2 -0.00 -0.11 -0.29 -0.04 2.15 1.71 2jyeA10 GLN 53 HB3 -0.01 0.16 0.09 -0.04 2.02 2.21 2jyeA10 GLN 53 HG2 -0.01 0.05 0.06 -0.04 2.40 2.45 2jyeA10 GLN 53 HG3 -0.01 -0.00 0.09 -0.04 2.39 2.42 2jyeA10 GLN 53 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 2jyeA10 GLN 53 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 2jyeA10 LYS 54 H -0.01 0.06 -0.82 -0.55 8.42 7.10 2jyeA10 LYS 54 HA -0.05 0.24 0.82 -0.75 4.32 4.58 2jyeA10 LYS 54 HB2 -0.03 0.06 -0.05 -0.04 1.87 1.81 2jyeA10 LYS 54 HB3 -0.04 -0.04 -0.14 -0.04 1.79 1.52 2jyeA10 LYS 54 HG2 -0.09 0.04 -0.06 -0.04 1.46 1.32 2jyeA10 LYS 54 HG3 -0.11 0.12 -0.08 -0.04 1.46 1.35 2jyeA10 LYS 54 HD2 -0.09 -0.04 0.02 -0.04 1.69 1.54 2jyeA10 LYS 54 HD3 -0.14 -0.00 0.00 -0.04 1.68 1.50 2jyeA10 LYS 54 HE2 -0.19 0.18 -0.07 -0.04 2.99 2.86 2jyeA10 LYS 54 HE3 -0.12 -0.07 -0.08 -0.04 2.99 2.67 2jyeA10 GLY 55 H -0.01 0.03 -0.09 -0.55 8.43 7.81 2jyeA10 GLY 55 HA2 0.00 -0.06 0.20 -0.51 4.01 3.64 2jyeA10 GLY 55 HA3 -0.01 0.14 0.53 -0.51 4.01 4.17 2jyeA10 THR 56 H 0.01 0.26 0.11 -0.55 8.28 8.12 2jyeA10 THR 56 HA 0.02 0.16 0.60 -0.75 4.39 4.41 2jyeA10 THR 56 HB 0.02 -0.09 0.03 -0.04 4.32 4.25 2jyeA10 THR 56 HG23 0.04 0.03 -0.08 -0.04 1.22 1.17 2jyeA10 CYS 57 H 0.02 0.22 0.16 -0.55 8.50 8.36 2jyeA10 CYS 57 HA 0.08 0.30 0.48 -0.75 4.58 4.68 2jyeA10 CYS 57 HB2 -0.02 0.09 0.21 -0.04 2.97 3.21 2jyeA10 CYS 57 HB3 0.11 -0.08 -0.05 -0.04 2.97 2.91 2jyeA10 GLU 58 H 0.11 0.41 0.46 -0.55 8.60 9.02 2jyeA10 GLU 58 HA -0.09 0.21 0.83 -0.75 4.29 4.49 2jyeA10 GLU 58 HB2 0.06 -0.01 -0.09 -0.04 2.09 2.01 2jyeA10 GLU 58 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 2jyeA10 GLU 58 HG2 0.03 -0.02 -0.50 -0.04 2.34 1.81 2jyeA10 GLU 58 HG3 0.05 0.17 0.12 -0.04 2.34 2.63 2jyeA10 GLN 59 H 0.20 0.17 0.08 -0.55 8.47 8.36 2jyeA10 GLN 59 HA 0.31 0.43 0.55 -0.75 4.36 4.89 2jyeA10 GLN 59 HB2 0.41 -0.05 0.11 -0.04 2.15 2.59 2jyeA10 GLN 59 HB3 0.16 -0.03 0.19 -0.04 2.02 2.29 2jyeA10 GLN 59 HG2 0.02 0.20 0.15 -0.04 2.40 2.73 2jyeA10 GLN 59 HG3 0.07 -0.02 -0.03 -0.04 2.39 2.37 2jyeA10 GLN 59 HE21 -0.04 0.02 0.02 -0.04 6.97 6.94 2jyeA10 GLN 59 HE22 0.02 -0.03 0.03 -0.04 7.69 7.67 2jyeA10 LYS 60 H 0.12 0.47 -0.98 -0.55 8.42 7.48 2jyeA10 LYS 60 HA 0.05 0.07 0.27 -0.75 4.32 3.95 2jyeA10 LYS 60 HB2 0.03 -0.10 0.18 -0.04 1.87 1.94 2jyeA10 LYS 60 HB3 0.05 0.40 0.26 -0.04 1.79 2.45 2jyeA10 LYS 60 HG2 0.05 -0.07 -0.47 -0.04 1.46 0.94 2jyeA10 LYS 60 HG3 0.04 -0.06 -0.53 -0.04 1.46 0.87 2jyeA10 LYS 60 HD2 0.03 -0.03 -0.16 -0.04 1.69 1.48 2jyeA10 LYS 60 HD3 0.03 0.06 -0.07 -0.04 1.68 1.65 2jyeA10 LYS 60 HE2 0.04 0.10 -0.06 -0.04 2.99 3.02 2jyeA10 LYS 60 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 2jyeA10 LEU 61 H 0.03 0.24 0.11 -0.55 8.37 8.21 2jyeA10 LEU 61 HA 0.03 0.10 0.98 -0.75 4.35 4.70 2jyeA10 LEU 61 HB2 0.02 0.06 -0.01 -0.04 1.64 1.67 2jyeA10 LEU 61 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2jyeA10 LEU 61 HG 0.03 -0.12 -0.15 -0.04 1.64 1.36 2jyeA10 LEU 61 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2jyeA10 LEU 61 HD23 0.02 0.01 -0.09 -0.04 0.89 0.80 2jyeA10 ALA 62 H 0.02 -0.05 0.16 -0.55 8.40 7.98 2jyeA10 ALA 62 HA 0.02 0.26 0.95 -0.75 4.34 4.81 2jyeA10 ALA 62 HB3 0.02 0.00 -0.04 -0.04 1.41 1.35 2jyeA10 ALA 63 H 0.02 -0.15 0.15 -0.55 8.40 7.87 2jyeA10 ALA 63 HA 0.01 -0.19 0.50 -0.75 4.34 3.91 2jyeA10 ALA 63 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 2jyeA10 ALA 64 H 0.01 0.07 0.20 -0.55 8.40 8.13 2jyeA10 ALA 64 HA 0.02 0.07 0.34 -0.75 4.34 4.01 2jyeA10 ALA 64 HB3 0.02 0.01 -0.04 -0.04 1.41 1.35 2jyeA10 LEU 65 H 0.02 -0.21 -0.38 -0.55 8.37 7.25 2jyeA10 LEU 65 HA 0.04 0.05 0.29 -0.75 4.35 3.98 2jyeA10 LEU 65 HB2 0.02 -0.18 0.04 -0.04 1.64 1.48 2jyeA10 LEU 65 HB3 0.03 0.23 -0.07 -0.04 1.64 1.79 2jyeA10 LEU 65 HG 0.03 -0.05 -0.06 -0.04 1.64 1.53 2jyeA10 LEU 65 HD13 0.06 0.02 -0.01 -0.04 0.93 0.97 2jyeA10 LEU 65 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.72 2jyeA10 GLU 66 H 0.07 0.02 0.12 -0.55 8.60 8.26 2jyeA10 GLU 66 HA 0.09 0.10 0.42 -0.75 4.29 4.15 2jyeA10 GLU 66 HB2 0.11 -0.01 0.11 -0.04 2.09 2.25 2jyeA10 GLU 66 HB3 0.11 -0.06 0.14 -0.04 1.99 2.13 2jyeA10 GLU 66 HG2 0.06 0.04 0.06 -0.04 2.34 2.45 2jyeA10 GLU 66 HG3 0.05 0.00 0.06 -0.04 2.34 2.41 2jyeA10 HIS 67 H 0.18 0.04 0.10 -0.55 8.41 8.18 2jyeA10 HIS 67 HA 0.01 0.13 0.43 -0.75 4.63 4.44 2jyeA10 HIS 67 HB2 -0.02 -0.01 0.15 -0.04 3.26 3.33 2jyeA10 HIS 67 HB3 -0.07 0.02 0.18 -0.04 3.20 3.29 2jyeA10 HIS 67 HD2 0.16 -0.02 0.07 -0.04 6.97 7.13 2jyeA10 HIS 67 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 2jyeA10 HIS 68 H 0.19 0.06 0.13 -0.55 8.41 8.25 2jyeA10 HIS 68 HA -0.43 0.16 0.52 -0.75 4.63 4.13 2jyeA10 HIS 68 HB2 -0.03 0.02 0.03 -0.04 3.26 3.23 2jyeA10 HIS 68 HB3 -0.08 0.02 0.06 -0.04 3.20 3.16 2jyeA10 HIS 68 HD2 0.11 -0.01 0.09 -0.04 6.97 7.12 2jyeA10 HIS 68 HE1 0.02 0.05 -0.01 -0.04 7.75 7.77 2jyeA10 HIS 69 H -0.38 0.20 0.06 -0.55 8.41 7.74 2jyeA10 HIS 69 HA -0.02 0.19 0.88 -0.75 4.63 4.93 2jyeA10 HIS 69 HB2 -0.00 0.00 0.22 -0.04 3.26 3.45 2jyeA10 HIS 69 HB3 0.00 0.03 0.04 -0.04 3.20 3.24 2jyeA10 HIS 69 HD2 0.01 0.04 0.07 -0.04 6.97 7.05 2jyeA10 HIS 69 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 2jyeA10 HIS 70 H 0.08 0.28 -0.16 -0.55 8.41 8.07 2jyeA10 HIS 70 HA 0.14 0.22 0.92 -0.75 4.63 5.16 2jyeA10 HIS 70 HB2 0.44 -0.01 0.01 -0.04 3.26 3.65 2jyeA10 HIS 70 HB3 0.16 0.03 0.21 -0.04 3.20 3.55 2jyeA10 HIS 70 HD2 0.16 -0.02 -0.10 -0.04 6.97 6.96 2jyeA10 HIS 70 HE1 0.14 0.02 -0.01 -0.04 7.75 7.86 2jyeA10 HIS 71 H 0.15 0.31 -0.16 -0.55 8.41 8.16 2jyeA10 HIS 71 HA 0.06 0.18 0.60 -0.75 4.63 4.71 2jyeA10 HIS 71 HB2 0.02 -0.02 0.02 -0.04 3.26 3.24 2jyeA10 HIS 71 HB3 0.02 0.04 0.08 -0.04 3.20 3.29 2jyeA10 HIS 71 HD2 0.02 0.01 0.07 -0.04 6.97 7.03 2jyeA10 HIS 71 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2jyeA10 HIS 72 H 0.18 -0.01 -0.77 -0.55 8.41 7.27 2jyeA10 HIS 72 HA 0.04 0.26 0.70 -0.75 4.63 4.87 2jyeA10 HIS 72 HB2 -0.05 0.00 -0.08 -0.04 3.26 3.10 2jyeA10 HIS 72 HB3 0.01 0.00 0.01 -0.04 3.20 3.19 2jyeA10 HIS 72 HD2 0.02 0.04 0.04 -0.04 6.97 7.03 2jyeA10 HIS 72 HE1 0.05 0.00 0.01 -0.04 7.75 7.76