============================================================================= 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 13.149 -6.218 1.677 -99.200 -91.000 TRP 26 1.040 8.390 7.102 -1.242 -99.200 -91.000 TRP6 26 1.020 6.616 6.278 -2.560 -99.200 -91.000 PHE 31 1.000 6.076 -8.043 -4.910 -99.200 -91.000 HIS 40 0.900 -0.714 -14.931 5.722 -99.200 -91.000 HIS 42 0.900 -1.878 -7.153 9.280 -99.200 -91.000 PHE 48 1.000 2.368 2.684 13.394 -99.200 -91.000 HIS 67 0.900 -17.209 2.662 1.453 -99.200 -91.000 HIS 68 0.900 -14.882 -2.842 0.279 -99.200 -91.000 HIS 69 0.900 -18.298 -8.464 3.047 -99.200 -91.000 HIS 70 0.900 -25.877 -7.032 3.393 -99.200 -91.000 HIS 71 0.900 -22.911 -2.482 7.072 -99.200 -91.000 HIS 72 0.900 -28.729 -6.914 7.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA2 ALA 1 HA -0.00 -0.03 0.14 -0.75 4.34 3.69 2jyeA2 ALA 1 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2jyeA2 MET 2 H 0.01 0.22 0.03 -0.55 8.47 8.18 2jyeA2 MET 2 HA 0.00 0.23 0.76 -0.75 4.52 4.76 2jyeA2 MET 2 HB2 0.02 -0.02 0.19 -0.04 2.15 2.30 2jyeA2 MET 2 HB3 0.01 0.04 0.04 -0.04 2.03 2.08 2jyeA2 MET 2 HG2 0.02 0.02 0.10 -0.04 2.63 2.72 2jyeA2 MET 2 HG3 0.03 -0.11 0.08 -0.04 2.56 2.52 2jyeA2 MET 2 HE3 0.01 0.00 -0.03 -0.04 2.10 2.03 2jyeA2 ASP 3 H -0.00 0.19 -0.58 -0.55 8.40 7.46 2jyeA2 ASP 3 HA 0.00 -0.02 0.33 -0.75 4.63 4.18 2jyeA2 ASP 3 HB2 -0.02 0.05 -0.04 -0.04 2.71 2.66 2jyeA2 ASP 3 HB3 -0.03 -0.02 -0.20 -0.04 2.70 2.41 2jyeA2 VAL 4 H -0.00 0.25 -0.32 -0.55 8.24 7.62 2jyeA2 VAL 4 HA -0.04 0.14 0.69 -0.75 4.13 4.17 2jyeA2 VAL 4 HB 0.00 0.15 0.19 -0.04 2.12 2.43 2jyeA2 VAL 4 HG13 -0.07 -0.04 -0.15 -0.04 0.97 0.67 2jyeA2 VAL 4 HG23 0.03 0.02 0.00 -0.04 0.95 0.96 2jyeA2 LYS 5 H -0.07 0.29 0.11 -0.55 8.42 8.20 2jyeA2 LYS 5 HA -0.11 0.12 0.69 -0.75 4.32 4.26 2jyeA2 LYS 5 HB2 -0.07 0.12 0.11 -0.04 1.87 1.98 2jyeA2 LYS 5 HB3 -0.09 -0.27 0.02 -0.04 1.79 1.41 2jyeA2 LYS 5 HG2 -0.06 0.29 -0.00 -0.04 1.46 1.65 2jyeA2 LYS 5 HG3 -0.05 0.02 -0.19 -0.04 1.46 1.20 2jyeA2 LYS 5 HD2 -0.04 -0.18 -0.01 -0.04 1.69 1.41 2jyeA2 LYS 5 HD3 -0.03 0.11 -0.12 -0.04 1.68 1.59 2jyeA2 LYS 5 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 2jyeA2 LYS 5 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 2jyeA2 CYS 6 H -0.26 0.11 0.07 -0.55 8.50 7.86 2jyeA2 CYS 6 HA -0.48 0.30 0.86 -0.75 4.58 4.51 2jyeA2 CYS 6 HB2 -0.76 -0.05 -0.04 -0.04 2.97 2.09 2jyeA2 CYS 6 HB3 -2.40 0.02 0.10 -0.04 2.97 0.65 2jyeA2 ASP 7 H -0.19 -0.22 0.04 -0.55 8.40 7.49 2jyeA2 ASP 7 HA -0.01 0.19 0.33 -0.75 4.63 4.39 2jyeA2 ASP 7 HB2 0.21 0.18 -0.25 -0.04 2.71 2.80 2jyeA2 ASP 7 HB3 0.13 -0.17 -0.07 -0.04 2.70 2.55 2jyeA2 MET 8 H -0.08 -0.15 0.07 -0.55 8.47 7.75 2jyeA2 MET 8 HA -0.03 0.05 0.29 -0.75 4.52 4.08 2jyeA2 MET 8 HB2 -0.01 0.01 -0.44 -0.04 2.15 1.67 2jyeA2 MET 8 HB3 -0.00 0.08 0.25 -0.04 2.03 2.31 2jyeA2 MET 8 HG2 -0.02 0.03 0.05 -0.04 2.63 2.66 2jyeA2 MET 8 HG3 -0.03 -0.05 0.00 -0.04 2.56 2.44 2jyeA2 MET 8 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 2jyeA2 GLU 9 H -0.02 -0.31 -0.27 -0.55 8.60 7.45 2jyeA2 GLU 9 HA 0.00 0.20 0.67 -0.75 4.29 4.41 2jyeA2 GLU 9 HB2 0.03 0.19 -0.26 -0.04 2.09 2.00 2jyeA2 GLU 9 HB3 0.05 -0.11 -0.07 -0.04 1.99 1.81 2jyeA2 GLU 9 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.22 2jyeA2 GLU 9 HG3 0.02 0.05 0.09 -0.04 2.34 2.45 2jyeA2 VAL 10 H 0.00 -0.21 0.04 -0.55 8.24 7.52 2jyeA2 VAL 10 HA 0.01 0.25 0.55 -0.75 4.13 4.19 2jyeA2 VAL 10 HB 0.02 0.02 -0.03 -0.04 2.12 2.09 2jyeA2 VAL 10 HG13 0.13 0.07 -0.08 -0.04 0.97 1.04 2jyeA2 VAL 10 HG23 -0.05 -0.03 -0.07 -0.04 0.95 0.77 2jyeA2 SER 11 H -0.04 0.19 -0.03 -0.55 8.46 8.03 2jyeA2 SER 11 HA -0.05 0.09 0.41 -0.75 4.49 4.18 2jyeA2 SER 11 HB2 -0.04 0.09 -0.12 -0.04 3.95 3.83 2jyeA2 SER 11 HB3 -0.05 0.01 -0.11 -0.04 3.93 3.74 2jyeA2 CYS 12 H -0.05 0.55 -0.02 -0.55 8.50 8.44 2jyeA2 CYS 12 HA -0.19 0.24 0.89 -0.75 4.58 4.76 2jyeA2 CYS 12 HB2 0.03 -0.01 0.01 -0.04 2.97 2.97 2jyeA2 CYS 12 HB3 0.14 -0.03 -0.09 -0.04 2.97 2.95 2jyeA2 PRO 13 HA 0.05 0.10 0.38 -0.51 4.44 4.47 2jyeA2 PRO 13 HB2 0.10 -0.04 0.10 -0.04 2.28 2.40 2jyeA2 PRO 13 HB3 0.02 -0.04 -0.02 -0.04 2.02 1.94 2jyeA2 PRO 13 HG2 0.08 0.14 -0.09 -0.04 2.03 2.12 2jyeA2 PRO 13 HG3 -0.06 0.04 -0.02 -0.04 2.03 1.95 2jyeA2 PRO 13 HD2 -0.51 0.16 0.13 -0.04 3.68 3.41 2jyeA2 PRO 13 HD3 -0.14 0.11 -0.33 -0.04 3.65 3.25 2jyeA2 ASP 14 H 0.10 0.06 0.07 -0.55 8.40 8.09 2jyeA2 ASP 14 HA 0.08 0.03 0.43 -0.75 4.63 4.42 2jyeA2 ASP 14 HB2 0.05 -0.01 0.16 -0.04 2.71 2.86 2jyeA2 ASP 14 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 2jyeA2 GLY 15 H 0.03 0.12 0.20 -0.55 8.43 8.23 2jyeA2 GLY 15 HA2 -0.08 -0.03 0.31 -0.51 4.01 3.70 2jyeA2 GLY 15 HA3 -0.18 0.12 0.56 -0.51 4.01 4.00 2jyeA2 TYR 16 H 0.21 0.36 -0.21 -0.55 8.29 8.10 2jyeA2 TYR 16 HA 0.11 0.34 0.98 -0.75 4.56 5.24 2jyeA2 TYR 16 HB2 0.05 0.15 -0.34 -0.04 3.06 2.88 2jyeA2 TYR 16 HB3 0.05 -0.15 -0.01 -0.04 2.98 2.83 2jyeA2 TYR 16 HD2 0.04 0.03 -0.52 -0.04 7.15 6.66 2jyeA2 TYR 16 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.74 2jyeA2 THR 17 H 0.19 0.29 0.40 -0.55 8.28 8.61 2jyeA2 THR 17 HA 0.06 0.20 0.80 -0.75 4.39 4.69 2jyeA2 THR 17 HB -0.26 0.05 -0.04 -0.04 4.32 4.02 2jyeA2 THR 17 HG23 -0.10 -0.08 0.00 -0.04 1.22 1.01 2jyeA2 CYS 18 H -0.00 0.17 0.17 -0.55 8.50 8.29 2jyeA2 CYS 18 HA 0.13 0.50 1.12 -0.75 4.58 5.57 2jyeA2 CYS 18 HB2 -0.10 -0.07 -0.01 -0.04 2.97 2.75 2jyeA2 CYS 18 HB3 -0.12 0.03 -0.02 -0.04 2.97 2.82 2jyeA2 CYS 19 H 0.27 0.58 0.36 -0.55 8.50 9.16 2jyeA2 CYS 19 HA 0.32 0.13 0.92 -0.75 4.58 5.19 2jyeA2 CYS 19 HB2 0.09 -0.05 -0.10 -0.04 2.97 2.86 2jyeA2 CYS 19 HB3 0.06 0.09 0.01 -0.04 2.97 3.09 2jyeA2 ARG 20 H -0.13 0.14 0.14 -0.55 8.46 8.05 2jyeA2 ARG 20 HA -0.84 0.15 0.54 -0.75 4.34 3.44 2jyeA2 ARG 20 HB2 -0.53 0.01 0.14 -0.04 1.90 1.48 2jyeA2 ARG 20 HB3 -0.51 -0.12 -0.01 -0.04 1.80 1.12 2jyeA2 ARG 20 HG2 -3.78 -0.02 0.01 -0.04 1.67 -2.16 2jyeA2 ARG 20 HG3 -0.98 0.03 0.02 -0.04 1.67 0.70 2jyeA2 ARG 20 HD2 -0.71 -0.20 0.03 -0.04 3.22 2.31 2jyeA2 ARG 20 HD3 -1.78 0.06 -0.18 -0.04 3.22 1.28 2jyeA2 LEU 21 H -0.37 0.60 0.27 -0.55 8.37 8.32 2jyeA2 LEU 21 HA -0.15 0.11 0.89 -0.75 4.35 4.44 2jyeA2 LEU 21 HB2 -0.13 0.01 -0.05 -0.04 1.64 1.43 2jyeA2 LEU 21 HB3 -0.15 0.03 0.00 -0.04 1.64 1.48 2jyeA2 LEU 21 HG -0.08 0.18 -0.44 -0.04 1.64 1.27 2jyeA2 LEU 21 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 2jyeA2 LEU 21 HD23 -0.13 0.02 0.05 -0.04 0.89 0.78 2jyeA2 GLN 22 H -0.14 0.19 0.09 -0.55 8.47 8.06 2jyeA2 GLN 22 HA -0.10 0.05 0.31 -0.75 4.36 3.87 2jyeA2 GLN 22 HB2 -0.12 0.04 -0.41 -0.04 2.15 1.62 2jyeA2 GLN 22 HB3 -0.09 0.03 0.23 -0.04 2.02 2.15 2jyeA2 GLN 22 HG2 -0.07 -0.04 0.06 -0.04 2.40 2.32 2jyeA2 GLN 22 HG3 -0.08 0.06 -0.01 -0.04 2.39 2.32 2jyeA2 GLN 22 HE21 -0.06 -0.02 0.12 -0.04 6.97 6.98 2jyeA2 GLN 22 HE22 -0.04 0.02 0.04 -0.04 7.69 7.67 2jyeA2 SER 23 H -0.22 -0.02 -0.57 -0.55 8.46 7.10 2jyeA2 SER 23 HA -0.28 -0.01 0.24 -0.75 4.49 3.70 2jyeA2 SER 23 HB2 -0.12 -0.08 -0.16 -0.04 3.95 3.55 2jyeA2 SER 23 HB3 -0.10 0.25 0.03 -0.04 3.93 4.08 2jyeA2 GLY 24 H -0.14 0.24 -0.75 -0.55 8.43 7.23 2jyeA2 GLY 24 HA2 -0.07 0.13 0.64 -0.51 4.01 4.20 2jyeA2 GLY 24 HA3 -0.08 0.02 0.28 -0.51 4.01 3.72 2jyeA2 ALA 25 H -0.20 0.13 -0.01 -0.55 8.40 7.77 2jyeA2 ALA 25 HA -0.02 0.11 0.32 -0.75 4.34 3.98 2jyeA2 ALA 25 HB3 0.01 0.05 -0.08 -0.04 1.41 1.34 2jyeA2 TRP 26 H 0.22 0.16 0.12 -0.55 7.97 7.92 2jyeA2 TRP 26 HA -0.02 0.16 0.84 -0.75 4.62 4.85 2jyeA2 TRP 26 HB2 -0.02 -0.08 -0.06 -0.04 3.23 3.03 2jyeA2 TRP 26 HB3 -0.01 -0.02 -0.05 -0.04 3.23 3.11 2jyeA2 TRP 26 HD1 -0.01 -0.07 -0.19 -0.04 7.22 6.91 2jyeA2 TRP 26 HE1 -0.01 0.04 -0.00 -0.04 10.20 10.18 2jyeA2 TRP 26 HE3 -0.01 -0.11 -0.50 -0.04 7.59 6.92 2jyeA2 TRP 26 HZ2 -0.01 0.03 -0.00 -0.04 7.44 7.42 2jyeA2 TRP 26 HZ3 -0.01 0.08 -0.06 -0.04 7.13 7.09 2jyeA2 TRP 26 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.16 2jyeA2 GLY 27 H 0.30 0.23 0.20 -0.55 8.43 8.61 2jyeA2 GLY 27 HA2 0.09 0.17 0.93 -0.51 4.01 4.69 2jyeA2 GLY 27 HA3 0.07 0.12 0.30 -0.51 4.01 3.98 2jyeA2 CYS 28 H 0.07 0.20 0.15 -0.55 8.50 8.37 2jyeA2 CYS 28 HA 0.11 0.46 1.10 -0.75 4.58 5.50 2jyeA2 CYS 28 HB2 -0.01 0.01 0.18 -0.04 2.97 3.12 2jyeA2 CYS 28 HB3 0.02 0.03 0.02 -0.04 2.97 3.00 2jyeA2 CYS 29 H 0.13 0.51 0.35 -0.55 8.50 8.95 2jyeA2 CYS 29 HA 0.13 0.33 0.91 -0.75 4.58 5.19 2jyeA2 CYS 29 HB2 0.06 0.01 0.03 -0.04 2.97 3.02 2jyeA2 CYS 29 HB3 0.02 -0.17 -0.06 -0.04 2.97 2.72 2jyeA2 PRO 30 HA -0.26 0.41 0.64 -0.51 4.44 4.73 2jyeA2 PRO 30 HB2 -0.06 0.02 0.30 -0.04 2.28 2.49 2jyeA2 PRO 30 HB3 -0.17 0.01 0.16 -0.04 2.02 1.97 2jyeA2 PRO 30 HG2 0.04 0.04 0.05 -0.04 2.03 2.11 2jyeA2 PRO 30 HG3 0.04 0.03 0.10 -0.04 2.03 2.17 2jyeA2 PRO 30 HD2 0.07 0.06 0.16 -0.04 3.68 3.93 2jyeA2 PRO 30 HD3 0.12 0.21 0.23 -0.04 3.65 4.17 2jyeA2 PHE 31 H 0.06 0.27 -0.89 -0.55 8.34 7.23 2jyeA2 PHE 31 HA 0.01 -0.15 0.24 -0.75 4.62 3.96 2jyeA2 PHE 31 HB2 -0.06 0.15 -0.49 -0.04 3.15 2.71 2jyeA2 PHE 31 HB3 -0.04 0.06 0.00 -0.04 3.06 3.04 2jyeA2 PHE 31 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.10 2jyeA2 PHE 31 HE2 0.00 0.04 0.01 -0.04 7.38 7.39 2jyeA2 PHE 31 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 2jyeA2 THR 32 H -0.07 -0.08 0.06 -0.55 8.28 7.63 2jyeA2 THR 32 HA 0.11 0.19 0.30 -0.75 4.39 4.23 2jyeA2 THR 32 HB 0.02 -0.07 0.04 -0.04 4.32 4.28 2jyeA2 THR 32 HG23 0.04 0.05 0.07 -0.04 1.22 1.33 2jyeA2 GLN 33 H 0.27 0.11 0.10 -0.55 8.47 8.39 2jyeA2 GLN 33 HA 0.13 0.04 0.30 -0.75 4.36 4.08 2jyeA2 GLN 33 HB2 0.03 0.20 0.10 -0.04 2.15 2.45 2jyeA2 GLN 33 HB3 0.05 0.03 0.15 -0.04 2.02 2.21 2jyeA2 GLN 33 HG2 0.07 0.03 -0.05 -0.04 2.40 2.41 2jyeA2 GLN 33 HG3 0.10 -0.18 -0.36 -0.04 2.39 1.91 2jyeA2 GLN 33 HE21 0.03 -0.09 -0.29 -0.04 6.97 6.58 2jyeA2 GLN 33 HE22 0.00 0.00 -0.10 -0.04 7.69 7.55 2jyeA2 ALA 34 H -0.18 -0.18 -0.26 -0.55 8.40 7.23 2jyeA2 ALA 34 HA -0.12 -0.11 0.24 -0.75 4.34 3.60 2jyeA2 ALA 34 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27 2jyeA2 VAL 35 H -0.03 -0.08 -0.10 -0.55 8.24 7.48 2jyeA2 VAL 35 HA 0.01 0.37 0.86 -0.75 4.13 4.62 2jyeA2 VAL 35 HB 0.02 -0.16 -0.03 -0.04 2.12 1.90 2jyeA2 VAL 35 HG13 0.03 -0.04 -0.29 -0.04 0.97 0.63 2jyeA2 VAL 35 HG23 0.01 0.05 -0.30 -0.04 0.95 0.67 2jyeA2 CYS 36 H 0.02 0.04 0.01 -0.55 8.50 8.02 2jyeA2 CYS 36 HA 0.03 0.01 0.25 -0.75 4.58 4.11 2jyeA2 CYS 36 HB2 0.01 -0.10 -0.35 -0.04 2.97 2.50 2jyeA2 CYS 36 HB3 0.02 0.17 0.20 -0.04 2.97 3.31 2jyeA2 CYS 37 H 0.06 -0.12 -0.48 -0.55 8.50 7.41 2jyeA2 CYS 37 HA 0.06 0.08 0.43 -0.75 4.58 4.40 2jyeA2 CYS 37 HB2 0.05 0.17 -0.04 -0.04 2.97 3.11 2jyeA2 CYS 37 HB3 0.05 0.08 -0.11 -0.04 2.97 2.95 2jyeA2 GLU 38 H 0.07 0.38 0.05 -0.55 8.60 8.56 2jyeA2 GLU 38 HA 0.13 -0.09 0.51 -0.75 4.29 4.08 2jyeA2 GLU 38 HB2 0.21 0.03 0.02 -0.04 2.09 2.31 2jyeA2 GLU 38 HB3 0.22 0.13 -0.20 -0.04 1.99 2.11 2jyeA2 GLU 38 HG2 0.10 0.01 -0.11 -0.04 2.34 2.30 2jyeA2 GLU 38 HG3 0.08 -0.02 0.01 -0.04 2.34 2.37 2jyeA2 ASP 39 H -0.22 -0.00 0.05 -0.55 8.40 7.68 2jyeA2 ASP 39 HA -0.00 0.19 0.54 -0.75 4.63 4.60 2jyeA2 ASP 39 HB2 0.00 -0.11 -0.37 -0.04 2.71 2.20 2jyeA2 ASP 39 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 2jyeA2 HIS 40 H -0.09 -0.20 0.19 -0.55 8.41 7.76 2jyeA2 HIS 40 HA -0.11 0.24 0.76 -0.75 4.63 4.77 2jyeA2 HIS 40 HB2 -0.04 0.09 -0.16 -0.04 3.26 3.12 2jyeA2 HIS 40 HB3 -0.05 -0.05 0.06 -0.04 3.20 3.12 2jyeA2 HIS 40 HD2 -0.02 0.01 -0.22 -0.04 6.97 6.71 2jyeA2 HIS 40 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2jyeA2 ILE 41 H 0.01 -0.02 0.21 -0.55 8.25 7.90 2jyeA2 ILE 41 HA 0.01 0.27 0.94 -0.75 4.18 4.64 2jyeA2 ILE 41 HB 0.16 -0.02 0.00 -0.04 1.89 1.99 2jyeA2 ILE 41 HG12 0.08 0.04 0.07 -0.04 1.49 1.65 2jyeA2 ILE 41 HG13 0.10 -0.00 0.23 -0.04 1.21 1.50 2jyeA2 ILE 41 HG23 0.06 -0.00 -0.05 -0.04 0.93 0.90 2jyeA2 ILE 41 HD13 0.09 -0.00 0.04 -0.04 0.88 0.97 2jyeA2 HIS 42 H -0.22 -0.36 0.06 -0.55 8.41 7.35 2jyeA2 HIS 42 HA 0.05 -0.13 0.24 -0.75 4.63 4.03 2jyeA2 HIS 42 HB2 0.05 0.34 0.06 -0.04 3.26 3.67 2jyeA2 HIS 42 HB3 0.05 -0.04 0.13 -0.04 3.20 3.30 2jyeA2 HIS 42 HD2 0.01 0.14 -0.30 -0.04 6.97 6.78 2jyeA2 HIS 42 HE1 0.01 0.04 -0.06 -0.04 7.75 7.69 2jyeA2 CYS 43 H 0.15 0.12 0.01 -0.55 8.50 8.23 2jyeA2 CYS 43 HA 0.08 0.29 0.81 -0.75 4.58 5.01 2jyeA2 CYS 43 HB2 0.06 -0.29 -0.02 -0.04 2.97 2.68 2jyeA2 CYS 43 HB3 0.05 0.15 -0.11 -0.04 2.97 3.02 2jyeA2 CYS 44 H 0.13 -0.10 0.01 -0.55 8.50 7.99 2jyeA2 CYS 44 HA 0.04 0.19 0.50 -0.75 4.58 4.56 2jyeA2 CYS 44 HB2 0.13 -0.01 -0.10 -0.04 2.97 2.95 2jyeA2 CYS 44 HB3 0.18 0.03 -0.09 -0.04 2.97 3.05 2jyeA2 PRO 45 HA 0.11 0.14 0.37 -0.51 4.44 4.54 2jyeA2 PRO 45 HB2 0.26 0.07 0.17 -0.04 2.28 2.74 2jyeA2 PRO 45 HB3 0.10 0.04 0.14 -0.04 2.02 2.25 2jyeA2 PRO 45 HG2 -0.08 0.03 0.04 -0.04 2.03 1.97 2jyeA2 PRO 45 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2jyeA2 PRO 45 HD2 0.09 0.06 -0.00 -0.04 3.68 3.79 2jyeA2 PRO 45 HD3 -0.05 0.11 0.17 -0.04 3.65 3.84 2jyeA2 ALA 46 H 0.13 0.32 -1.05 -0.55 8.40 7.26 2jyeA2 ALA 46 HA -0.01 -0.04 0.30 -0.75 4.34 3.84 2jyeA2 ALA 46 HB3 0.02 0.08 0.00 -0.04 1.41 1.47 2jyeA2 GLY 47 H -0.10 0.16 0.02 -0.55 8.43 7.96 2jyeA2 GLY 47 HA2 -0.20 0.01 0.35 -0.51 4.01 3.66 2jyeA2 GLY 47 HA3 -0.42 0.25 0.80 -0.51 4.01 4.13 2jyeA2 PHE 48 H -0.00 0.10 -0.55 -0.55 8.34 7.33 2jyeA2 PHE 48 HA -0.03 0.13 0.57 -0.75 4.62 4.54 2jyeA2 PHE 48 HB2 -0.02 -0.07 -0.21 -0.04 3.15 2.81 2jyeA2 PHE 48 HB3 -0.02 -0.00 -0.24 -0.04 3.06 2.76 2jyeA2 PHE 48 HD2 -0.01 -0.17 -0.43 -0.04 7.28 6.63 2jyeA2 PHE 48 HE2 -0.01 0.06 -0.09 -0.04 7.38 7.30 2jyeA2 PHE 48 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 2jyeA2 THR 49 H 0.15 0.53 0.27 -0.55 8.28 8.68 2jyeA2 THR 49 HA 0.05 0.17 0.76 -0.75 4.39 4.62 2jyeA2 THR 49 HB 0.01 0.00 -0.21 -0.04 4.32 4.09 2jyeA2 THR 49 HG23 0.03 0.10 -0.45 -0.04 1.22 0.86 2jyeA2 CYS 50 H 0.05 0.12 0.08 -0.55 8.50 8.20 2jyeA2 CYS 50 HA 0.03 0.19 0.42 -0.75 4.58 4.47 2jyeA2 CYS 50 HB2 0.04 -0.01 -0.11 -0.04 2.97 2.85 2jyeA2 CYS 50 HB3 0.04 0.14 0.08 -0.04 2.97 3.20 2jyeA2 ASP 51 H 0.01 0.20 0.34 -0.55 8.40 8.41 2jyeA2 ASP 51 HA 0.02 0.19 0.89 -0.75 4.63 4.98 2jyeA2 ASP 51 HB2 0.01 0.26 0.04 -0.04 2.71 2.98 2jyeA2 ASP 51 HB3 0.00 -0.09 0.13 -0.04 2.70 2.70 2jyeA2 THR 52 H 0.00 0.22 0.13 -0.55 8.28 8.08 2jyeA2 THR 52 HA -0.01 0.10 0.33 -0.75 4.39 4.07 2jyeA2 THR 52 HB -0.01 -0.01 0.22 -0.04 4.32 4.47 2jyeA2 THR 52 HG23 -0.02 0.04 0.09 -0.04 1.22 1.29 2jyeA2 GLN 53 H 0.01 -0.04 -0.62 -0.55 8.47 7.28 2jyeA2 GLN 53 HA 0.04 0.03 0.13 -0.75 4.36 3.80 2jyeA2 GLN 53 HB2 0.02 -0.13 -0.27 -0.04 2.15 1.73 2jyeA2 GLN 53 HB3 0.03 0.15 0.07 -0.04 2.02 2.24 2jyeA2 GLN 53 HG2 0.09 0.01 0.07 -0.04 2.40 2.53 2jyeA2 GLN 53 HG3 0.08 0.04 -0.03 -0.04 2.39 2.44 2jyeA2 GLN 53 HE21 0.07 0.00 -0.01 -0.04 6.97 6.99 2jyeA2 GLN 53 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 2jyeA2 LYS 54 H 0.01 0.09 -0.72 -0.55 8.42 7.25 2jyeA2 LYS 54 HA 0.02 0.24 0.92 -0.75 4.32 4.75 2jyeA2 LYS 54 HB2 0.00 0.13 -0.05 -0.04 1.87 1.91 2jyeA2 LYS 54 HB3 -0.01 -0.19 0.10 -0.04 1.79 1.65 2jyeA2 LYS 54 HG2 0.00 0.02 -0.15 -0.04 1.46 1.29 2jyeA2 LYS 54 HG3 0.01 0.04 0.01 -0.04 1.46 1.49 2jyeA2 LYS 54 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2jyeA2 LYS 54 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 2jyeA2 LYS 54 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 2jyeA2 LYS 54 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 2jyeA2 GLY 55 H -0.00 0.03 0.21 -0.55 8.43 8.12 2jyeA2 GLY 55 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 2jyeA2 GLY 55 HA3 0.01 0.23 0.63 -0.51 4.01 4.37 2jyeA2 THR 56 H -0.01 0.24 0.31 -0.55 8.28 8.28 2jyeA2 THR 56 HA -0.05 0.14 0.72 -0.75 4.39 4.44 2jyeA2 THR 56 HB -0.02 -0.11 0.04 -0.04 4.32 4.19 2jyeA2 THR 56 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 2jyeA2 CYS 57 H -0.07 0.16 0.20 -0.55 8.50 8.24 2jyeA2 CYS 57 HA 0.03 0.52 0.64 -0.75 4.58 5.02 2jyeA2 CYS 57 HB2 -0.16 -0.01 0.15 -0.04 2.97 2.91 2jyeA2 CYS 57 HB3 -0.06 -0.05 -0.08 -0.04 2.97 2.74 2jyeA2 GLU 58 H 0.10 0.48 0.33 -0.55 8.60 8.97 2jyeA2 GLU 58 HA 0.12 0.16 0.76 -0.75 4.29 4.57 2jyeA2 GLU 58 HB2 0.05 0.07 -0.09 -0.04 2.09 2.08 2jyeA2 GLU 58 HB3 0.07 -0.01 0.05 -0.04 1.99 2.06 2jyeA2 GLU 58 HG2 -0.04 0.21 -0.59 -0.04 2.34 1.88 2jyeA2 GLU 58 HG3 -0.01 -0.06 -0.34 -0.04 2.34 1.89 2jyeA2 GLN 59 H 0.25 0.11 0.09 -0.55 8.47 8.38 2jyeA2 GLN 59 HA -0.03 0.00 0.34 -0.75 4.36 3.92 2jyeA2 GLN 59 HB2 0.05 -0.00 0.16 -0.04 2.15 2.32 2jyeA2 GLN 59 HB3 -0.01 0.04 0.02 -0.04 2.02 2.03 2jyeA2 GLN 59 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2jyeA2 GLN 59 HG3 0.28 -0.06 0.07 -0.04 2.39 2.63 2jyeA2 GLN 59 HE21 0.12 -0.07 0.08 -0.04 6.97 7.06 2jyeA2 GLN 59 HE22 0.06 0.02 0.03 -0.04 7.69 7.75 2jyeA2 LYS 60 H -0.04 0.16 0.34 -0.55 8.42 8.33 2jyeA2 LYS 60 HA -0.02 0.01 0.36 -0.75 4.32 3.92 2jyeA2 LYS 60 HB2 -0.02 -0.06 0.15 -0.04 1.87 1.89 2jyeA2 LYS 60 HB3 -0.04 -0.06 -0.19 -0.04 1.79 1.47 2jyeA2 LYS 60 HG2 -0.00 0.29 -0.07 -0.04 1.46 1.64 2jyeA2 LYS 60 HG3 -0.00 0.22 -0.04 -0.04 1.46 1.60 2jyeA2 LYS 60 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 2jyeA2 LYS 60 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.52 2jyeA2 LYS 60 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 2jyeA2 LYS 60 HE3 -0.01 0.26 0.08 -0.04 2.99 3.28 2jyeA2 LEU 61 H -0.00 0.08 0.14 -0.55 8.37 8.04 2jyeA2 LEU 61 HA 0.02 0.07 0.57 -0.75 4.35 4.25 2jyeA2 LEU 61 HB2 0.00 0.07 -0.10 -0.04 1.64 1.57 2jyeA2 LEU 61 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 2jyeA2 LEU 61 HG -0.00 -0.05 0.16 -0.04 1.64 1.71 2jyeA2 LEU 61 HD13 0.00 0.01 -0.01 -0.04 0.93 0.90 2jyeA2 LEU 61 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2jyeA2 ALA 62 H 0.01 0.03 0.15 -0.55 8.40 8.04 2jyeA2 ALA 62 HA -0.00 0.25 0.93 -0.75 4.34 4.76 2jyeA2 ALA 62 HB3 0.00 -0.01 0.01 -0.04 1.41 1.38 2jyeA2 ALA 63 H -0.00 -0.00 0.18 -0.55 8.40 8.03 2jyeA2 ALA 63 HA -0.01 0.30 0.72 -0.75 4.34 4.60 2jyeA2 ALA 63 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2jyeA2 ALA 64 H -0.03 0.18 0.11 -0.55 8.40 8.12 2jyeA2 ALA 64 HA -0.03 0.09 0.37 -0.75 4.34 4.02 2jyeA2 ALA 64 HB3 0.00 -0.09 -0.01 -0.04 1.41 1.28 2jyeA2 LEU 65 H 0.01 -0.02 0.33 -0.55 8.37 8.15 2jyeA2 LEU 65 HA 0.02 -0.03 0.37 -0.75 4.35 3.97 2jyeA2 LEU 65 HB2 0.00 -0.04 -0.57 -0.04 1.64 0.99 2jyeA2 LEU 65 HB3 0.01 0.22 0.04 -0.04 1.64 1.87 2jyeA2 LEU 65 HG 0.02 -0.14 0.12 -0.04 1.64 1.60 2jyeA2 LEU 65 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 2jyeA2 LEU 65 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2jyeA2 GLU 66 H 0.02 0.06 0.13 -0.55 8.60 8.26 2jyeA2 GLU 66 HA -0.08 0.14 0.56 -0.75 4.29 4.16 2jyeA2 GLU 66 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 2jyeA2 GLU 66 HB3 -0.46 -0.13 0.10 -0.04 1.99 1.46 2jyeA2 GLU 66 HG2 0.15 0.04 0.01 -0.04 2.34 2.50 2jyeA2 GLU 66 HG3 0.03 -0.00 -0.08 -0.04 2.34 2.25 2jyeA2 HIS 67 H -0.66 0.06 0.15 -0.55 8.41 7.41 2jyeA2 HIS 67 HA -0.01 0.13 0.47 -0.75 4.63 4.47 2jyeA2 HIS 67 HB2 0.01 -0.01 0.19 -0.04 3.26 3.42 2jyeA2 HIS 67 HB3 -0.03 0.21 -0.14 -0.04 3.20 3.19 2jyeA2 HIS 67 HD2 0.00 -0.01 0.02 -0.04 6.97 6.93 2jyeA2 HIS 67 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 2jyeA2 HIS 68 H -0.57 0.04 0.14 -0.55 8.41 7.48 2jyeA2 HIS 68 HA -0.13 0.27 0.90 -0.75 4.63 4.91 2jyeA2 HIS 68 HB2 -0.10 0.03 0.21 -0.04 3.26 3.36 2jyeA2 HIS 68 HB3 -0.19 0.05 0.07 -0.04 3.20 3.08 2jyeA2 HIS 68 HD2 0.08 0.05 -0.17 -0.04 6.97 6.89 2jyeA2 HIS 68 HE1 -0.00 0.07 0.01 -0.04 7.75 7.78 2jyeA2 HIS 69 H 0.07 0.09 -0.16 -0.55 8.41 7.87 2jyeA2 HIS 69 HA 0.03 0.20 0.89 -0.75 4.63 5.00 2jyeA2 HIS 69 HB2 0.12 -0.12 -0.06 -0.04 3.26 3.15 2jyeA2 HIS 69 HB3 0.02 0.19 -0.04 -0.04 3.20 3.32 2jyeA2 HIS 69 HD2 0.08 -0.03 -0.05 -0.04 6.97 6.93 2jyeA2 HIS 69 HE1 0.02 0.00 0.02 -0.04 7.75 7.75 2jyeA2 HIS 70 H 0.37 0.10 0.12 -0.55 8.41 8.45 2jyeA2 HIS 70 HA -0.30 0.14 0.52 -0.75 4.63 4.24 2jyeA2 HIS 70 HB2 0.04 0.03 0.13 -0.04 3.26 3.42 2jyeA2 HIS 70 HB3 0.03 -0.01 0.02 -0.04 3.20 3.19 2jyeA2 HIS 70 HD2 -0.08 0.03 -0.03 -0.04 6.97 6.84 2jyeA2 HIS 70 HE1 -0.33 0.02 0.02 -0.04 7.75 7.41 2jyeA2 HIS 71 H 0.06 0.06 0.16 -0.55 8.41 8.15 2jyeA2 HIS 71 HA 0.11 0.25 0.86 -0.75 4.63 5.10 2jyeA2 HIS 71 HB2 0.11 -0.01 -0.01 -0.04 3.26 3.31 2jyeA2 HIS 71 HB3 0.06 0.03 0.10 -0.04 3.20 3.34 2jyeA2 HIS 71 HD2 0.01 -0.03 -0.00 -0.04 6.97 6.91 2jyeA2 HIS 71 HE1 0.04 -0.00 -0.05 -0.04 7.75 7.69 2jyeA2 HIS 72 H 0.49 -0.08 0.01 -0.55 8.41 8.29 2jyeA2 HIS 72 HA 0.11 0.19 0.36 -0.75 4.63 4.53 2jyeA2 HIS 72 HB2 0.15 -0.03 0.09 -0.04 3.26 3.42 2jyeA2 HIS 72 HB3 0.06 0.06 0.06 -0.04 3.20 3.34 2jyeA2 HIS 72 HD2 0.06 0.02 0.01 -0.04 6.97 7.02 2jyeA2 HIS 72 HE1 0.11 0.03 -0.02 -0.04 7.75 7.82