============================================================================= 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 13.242 -6.109 1.583 -99.200 -91.000 TRP 26 1.040 8.328 7.215 -1.419 -99.200 -91.000 TRP6 26 1.020 6.498 6.541 -2.746 -99.200 -91.000 PHE 31 1.000 3.095 -6.307 0.245 -99.200 -91.000 HIS 40 0.900 6.594 2.816 13.484 -99.200 -91.000 HIS 42 0.900 2.506 -5.481 10.088 -99.200 -91.000 PHE 48 1.000 -7.207 -9.525 6.367 -99.200 -91.000 HIS 67 0.900 -10.985 10.174 -6.532 -99.200 -91.000 HIS 68 0.900 -17.176 3.612 -5.822 -99.200 -91.000 HIS 69 0.900 -11.182 -1.753 -7.577 -99.200 -91.000 HIS 70 0.900 -18.411 -0.450 -8.839 -99.200 -91.000 HIS 71 0.900 -11.589 5.006 -13.845 -99.200 -91.000 HIS 72 0.900 -20.911 4.654 -12.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA6 ALA 1 HA -0.00 -0.11 0.13 -0.75 4.34 3.60 2jyeA6 ALA 1 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.34 2jyeA6 MET 2 H -0.03 0.03 0.01 -0.55 8.47 7.94 2jyeA6 MET 2 HA -0.04 -0.09 0.26 -0.75 4.52 3.89 2jyeA6 MET 2 HB2 -0.02 0.27 -0.10 -0.04 2.15 2.25 2jyeA6 MET 2 HB3 -0.03 -0.01 -0.03 -0.04 2.03 1.92 2jyeA6 MET 2 HG2 -0.04 -0.04 -0.04 -0.04 2.63 2.48 2jyeA6 MET 2 HG3 -0.03 -0.01 -0.20 -0.04 2.56 2.29 2jyeA6 MET 2 HE3 -0.02 0.01 -0.07 -0.04 2.10 1.98 2jyeA6 ASP 3 H -0.02 -0.03 -0.05 -0.55 8.40 7.75 2jyeA6 ASP 3 HA -0.01 0.31 0.89 -0.75 4.63 5.07 2jyeA6 ASP 3 HB2 0.01 -0.22 0.07 -0.04 2.71 2.53 2jyeA6 ASP 3 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 2jyeA6 VAL 4 H -0.01 0.11 0.08 -0.55 8.24 7.88 2jyeA6 VAL 4 HA -0.04 0.16 0.89 -0.75 4.13 4.39 2jyeA6 VAL 4 HB -0.00 0.31 0.18 -0.04 2.12 2.56 2jyeA6 VAL 4 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.81 2jyeA6 VAL 4 HG23 0.00 -0.04 -0.05 -0.04 0.95 0.82 2jyeA6 LYS 5 H -0.07 0.29 0.13 -0.55 8.42 8.20 2jyeA6 LYS 5 HA -0.09 0.03 0.85 -0.75 4.32 4.35 2jyeA6 LYS 5 HB2 -0.06 0.08 -0.11 -0.04 1.87 1.74 2jyeA6 LYS 5 HB3 -0.07 0.05 -0.01 -0.04 1.79 1.73 2jyeA6 LYS 5 HG2 -0.10 -0.03 -0.35 -0.04 1.46 0.94 2jyeA6 LYS 5 HG3 -0.10 -0.11 0.04 -0.04 1.46 1.25 2jyeA6 LYS 5 HD2 -0.05 0.12 -0.05 -0.04 1.69 1.67 2jyeA6 LYS 5 HD3 -0.05 0.02 -0.06 -0.04 1.68 1.55 2jyeA6 LYS 5 HE2 -0.05 0.01 -0.10 -0.04 2.99 2.81 2jyeA6 LYS 5 HE3 -0.05 -0.06 -0.20 -0.04 2.99 2.64 2jyeA6 CYS 6 H -0.20 0.07 0.09 -0.55 8.50 7.91 2jyeA6 CYS 6 HA -0.44 0.27 0.86 -0.75 4.58 4.52 2jyeA6 CYS 6 HB2 -0.44 -0.07 -0.00 -0.04 2.97 2.42 2jyeA6 CYS 6 HB3 -1.51 -0.02 -0.08 -0.04 2.97 1.32 2jyeA6 ASP 7 H -0.18 0.11 0.12 -0.55 8.40 7.90 2jyeA6 ASP 7 HA -0.09 0.20 0.41 -0.75 4.63 4.40 2jyeA6 ASP 7 HB2 -0.10 0.14 -0.35 -0.04 2.71 2.37 2jyeA6 ASP 7 HB3 0.06 -0.12 -0.10 -0.04 2.70 2.50 2jyeA6 MET 8 H 0.01 0.22 0.07 -0.55 8.47 8.22 2jyeA6 MET 8 HA -0.01 0.19 0.59 -0.75 4.52 4.53 2jyeA6 MET 8 HB2 0.01 -0.02 0.14 -0.04 2.15 2.24 2jyeA6 MET 8 HB3 0.01 0.04 0.24 -0.04 2.03 2.28 2jyeA6 MET 8 HG2 -0.00 0.04 0.06 -0.04 2.63 2.69 2jyeA6 MET 8 HG3 -0.01 0.00 0.01 -0.04 2.56 2.52 2jyeA6 MET 8 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jyeA6 GLU 9 H 0.00 -0.01 -0.57 -0.55 8.60 7.48 2jyeA6 GLU 9 HA 0.01 0.14 0.42 -0.75 4.29 4.11 2jyeA6 GLU 9 HB2 0.05 -0.06 -0.46 -0.04 2.09 1.58 2jyeA6 GLU 9 HB3 0.06 -0.03 -0.13 -0.04 1.99 1.84 2jyeA6 GLU 9 HG2 0.02 0.01 0.16 -0.04 2.34 2.49 2jyeA6 GLU 9 HG3 0.03 0.06 0.07 -0.04 2.34 2.45 2jyeA6 VAL 10 H 0.00 -0.16 0.04 -0.55 8.24 7.57 2jyeA6 VAL 10 HA 0.02 0.28 0.81 -0.75 4.13 4.49 2jyeA6 VAL 10 HB -0.03 -0.10 -0.06 -0.04 2.12 1.89 2jyeA6 VAL 10 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 2jyeA6 VAL 10 HG23 0.07 -0.06 -0.10 -0.04 0.95 0.82 2jyeA6 SER 11 H -0.02 0.16 -0.03 -0.55 8.46 8.02 2jyeA6 SER 11 HA -0.05 0.13 0.56 -0.75 4.49 4.37 2jyeA6 SER 11 HB2 -0.07 -0.04 0.06 -0.04 3.95 3.86 2jyeA6 SER 11 HB3 -0.04 0.14 -0.11 -0.04 3.93 3.88 2jyeA6 CYS 12 H -0.05 0.32 0.07 -0.55 8.50 8.30 2jyeA6 CYS 12 HA -0.16 0.20 0.84 -0.75 4.58 4.71 2jyeA6 CYS 12 HB2 0.03 0.00 -0.03 -0.04 2.97 2.93 2jyeA6 CYS 12 HB3 0.15 -0.01 -0.26 -0.04 2.97 2.81 2jyeA6 PRO 13 HA 0.01 -0.24 0.49 -0.51 4.44 4.19 2jyeA6 PRO 13 HB2 0.05 0.03 0.16 -0.04 2.28 2.48 2jyeA6 PRO 13 HB3 -0.04 -0.13 0.12 -0.04 2.02 1.94 2jyeA6 PRO 13 HG2 -0.18 0.15 -0.05 -0.04 2.03 1.90 2jyeA6 PRO 13 HG3 -0.20 0.05 0.05 -0.04 2.03 1.89 2jyeA6 PRO 13 HD2 -0.80 0.10 0.21 -0.04 3.68 3.15 2jyeA6 PRO 13 HD3 -0.25 0.30 -0.04 -0.04 3.65 3.62 2jyeA6 ASP 14 H 0.08 0.09 0.12 -0.55 8.40 8.14 2jyeA6 ASP 14 HA 0.07 0.03 0.43 -0.75 4.63 4.40 2jyeA6 ASP 14 HB2 0.06 -0.01 0.16 -0.04 2.71 2.87 2jyeA6 ASP 14 HB3 0.06 0.06 -0.03 -0.04 2.70 2.74 2jyeA6 GLY 15 H 0.04 0.14 0.19 -0.55 8.43 8.25 2jyeA6 GLY 15 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.72 2jyeA6 GLY 15 HA3 -0.10 0.13 0.58 -0.51 4.01 4.11 2jyeA6 TYR 16 H 0.21 0.38 -0.25 -0.55 8.29 8.08 2jyeA6 TYR 16 HA 0.09 0.30 0.84 -0.75 4.56 5.04 2jyeA6 TYR 16 HB2 0.03 0.09 -0.25 -0.04 3.06 2.89 2jyeA6 TYR 16 HB3 0.06 -0.14 -0.09 -0.04 2.98 2.76 2jyeA6 TYR 16 HD2 0.04 0.04 -0.49 -0.04 7.15 6.70 2jyeA6 TYR 16 HE2 0.03 0.01 -0.07 -0.04 6.85 6.77 2jyeA6 THR 17 H 0.26 0.18 0.34 -0.55 8.28 8.51 2jyeA6 THR 17 HA 0.08 0.15 0.94 -0.75 4.39 4.81 2jyeA6 THR 17 HB 0.28 -0.04 0.16 -0.04 4.32 4.68 2jyeA6 THR 17 HG23 0.13 -0.04 -0.14 -0.04 1.22 1.13 2jyeA6 CYS 18 H 0.06 0.20 0.13 -0.55 8.50 8.34 2jyeA6 CYS 18 HA 0.18 0.52 1.06 -0.75 4.58 5.59 2jyeA6 CYS 18 HB2 -0.09 -0.08 -0.03 -0.04 2.97 2.74 2jyeA6 CYS 18 HB3 -0.04 -0.01 -0.07 -0.04 2.97 2.81 2jyeA6 CYS 19 H 0.30 0.63 0.35 -0.55 8.50 9.23 2jyeA6 CYS 19 HA 0.50 0.17 0.99 -0.75 4.58 5.49 2jyeA6 CYS 19 HB2 0.22 0.02 -0.04 -0.04 2.97 3.13 2jyeA6 CYS 19 HB3 0.14 0.07 0.08 -0.04 2.97 3.21 2jyeA6 ARG 20 H -0.14 0.14 0.16 -0.55 8.46 8.07 2jyeA6 ARG 20 HA -0.61 0.25 0.56 -0.75 4.34 3.77 2jyeA6 ARG 20 HB2 -0.49 -0.00 0.12 -0.04 1.90 1.49 2jyeA6 ARG 20 HB3 -0.49 -0.11 0.02 -0.04 1.80 1.18 2jyeA6 ARG 20 HG2 -3.60 -0.05 -0.02 -0.04 1.67 -2.04 2jyeA6 ARG 20 HG3 -1.11 0.04 0.01 -0.04 1.67 0.56 2jyeA6 ARG 20 HD2 -0.70 -0.10 -0.08 -0.04 3.22 2.30 2jyeA6 ARG 20 HD3 -1.81 -0.06 -0.32 -0.04 3.22 0.99 2jyeA6 LEU 21 H -0.27 0.55 0.24 -0.55 8.37 8.35 2jyeA6 LEU 21 HA -0.10 0.21 0.79 -0.75 4.35 4.50 2jyeA6 LEU 21 HB2 -0.08 -0.01 -0.07 -0.04 1.64 1.43 2jyeA6 LEU 21 HB3 -0.09 0.01 -0.08 -0.04 1.64 1.44 2jyeA6 LEU 21 HG -0.03 0.15 -0.39 -0.04 1.64 1.34 2jyeA6 LEU 21 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.69 2jyeA6 LEU 21 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 2jyeA6 GLN 22 H -0.10 0.38 0.11 -0.55 8.47 8.32 2jyeA6 GLN 22 HA -0.07 0.09 0.35 -0.75 4.36 3.97 2jyeA6 GLN 22 HB2 -0.07 0.20 0.09 -0.04 2.15 2.32 2jyeA6 GLN 22 HB3 -0.05 0.04 0.22 -0.04 2.02 2.18 2jyeA6 GLN 22 HG2 -0.06 -0.04 -0.05 -0.04 2.40 2.20 2jyeA6 GLN 22 HG3 -0.05 0.07 -0.20 -0.04 2.39 2.17 2jyeA6 GLN 22 HE21 -0.05 0.05 0.11 -0.04 6.97 7.04 2jyeA6 GLN 22 HE22 -0.03 0.06 0.05 -0.04 7.69 7.74 2jyeA6 SER 23 H -0.17 0.02 -0.49 -0.55 8.46 7.27 2jyeA6 SER 23 HA -0.25 -0.01 0.22 -0.75 4.49 3.69 2jyeA6 SER 23 HB2 -0.10 -0.03 -0.47 -0.04 3.95 3.31 2jyeA6 SER 23 HB3 -0.09 0.09 0.10 -0.04 3.93 3.99 2jyeA6 GLY 24 H -0.12 0.25 -0.78 -0.55 8.43 7.23 2jyeA6 GLY 24 HA2 -0.07 0.12 0.57 -0.51 4.01 4.12 2jyeA6 GLY 24 HA3 -0.07 0.03 0.25 -0.51 4.01 3.71 2jyeA6 ALA 25 H -0.18 0.11 -0.03 -0.55 8.40 7.75 2jyeA6 ALA 25 HA -0.09 0.10 0.25 -0.75 4.34 3.85 2jyeA6 ALA 25 HB3 0.03 0.07 -0.07 -0.04 1.41 1.40 2jyeA6 TRP 26 H 0.25 0.16 0.06 -0.55 7.97 7.90 2jyeA6 TRP 26 HA 0.00 0.16 0.68 -0.75 4.62 4.71 2jyeA6 TRP 26 HB2 0.01 -0.05 -0.11 -0.04 3.23 3.03 2jyeA6 TRP 26 HB3 0.02 -0.02 -0.16 -0.04 3.23 3.02 2jyeA6 TRP 26 HD1 0.00 -0.04 -0.17 -0.04 7.22 6.97 2jyeA6 TRP 26 HE1 0.00 0.06 -0.10 -0.04 10.20 10.11 2jyeA6 TRP 26 HE3 0.02 -0.10 -0.56 -0.04 7.59 6.91 2jyeA6 TRP 26 HZ2 0.01 0.04 -0.02 -0.04 7.44 7.43 2jyeA6 TRP 26 HZ3 0.02 0.05 0.08 -0.04 7.13 7.23 2jyeA6 TRP 26 HH2 0.01 0.03 0.02 -0.04 7.19 7.20 2jyeA6 GLY 27 H 0.29 0.31 0.17 -0.55 8.43 8.65 2jyeA6 GLY 27 HA2 0.11 0.18 0.91 -0.51 4.01 4.69 2jyeA6 GLY 27 HA3 0.09 0.09 0.28 -0.51 4.01 3.96 2jyeA6 CYS 28 H 0.10 0.19 0.14 -0.55 8.50 8.38 2jyeA6 CYS 28 HA 0.18 0.46 1.03 -0.75 4.58 5.50 2jyeA6 CYS 28 HB2 0.08 0.01 0.17 -0.04 2.97 3.19 2jyeA6 CYS 28 HB3 0.20 0.03 -0.01 -0.04 2.97 3.15 2jyeA6 CYS 29 H 0.24 0.60 0.39 -0.55 8.50 9.19 2jyeA6 CYS 29 HA 0.13 0.23 0.94 -0.75 4.58 5.12 2jyeA6 CYS 29 HB2 0.26 -0.02 0.10 -0.04 2.97 3.27 2jyeA6 CYS 29 HB3 0.37 0.07 -0.01 -0.04 2.97 3.36 2jyeA6 PRO 30 HA -0.39 0.35 0.57 -0.51 4.44 4.46 2jyeA6 PRO 30 HB2 -0.17 0.01 0.24 -0.04 2.28 2.32 2jyeA6 PRO 30 HB3 -0.44 -0.00 0.09 -0.04 2.02 1.64 2jyeA6 PRO 30 HG2 -0.04 0.02 0.11 -0.04 2.03 2.08 2jyeA6 PRO 30 HG3 -0.03 0.02 0.11 -0.04 2.03 2.09 2jyeA6 PRO 30 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 2jyeA6 PRO 30 HD3 0.09 0.22 0.23 -0.04 3.65 4.16 2jyeA6 PHE 31 H 0.26 0.59 0.16 -0.55 8.34 8.80 2jyeA6 PHE 31 HA -0.05 0.04 0.49 -0.75 4.62 4.36 2jyeA6 PHE 31 HB2 -0.00 -0.08 0.11 -0.04 3.15 3.13 2jyeA6 PHE 31 HB3 -0.01 0.04 -0.44 -0.04 3.06 2.61 2jyeA6 PHE 31 HD2 0.02 -0.06 -0.17 -0.04 7.28 7.04 2jyeA6 PHE 31 HE2 0.04 -0.13 -0.12 -0.04 7.38 7.14 2jyeA6 PHE 31 HZ 0.04 -0.23 -0.50 -0.04 7.32 6.59 2jyeA6 THR 32 H -0.12 0.06 0.11 -0.55 8.28 7.79 2jyeA6 THR 32 HA -0.26 0.12 0.59 -0.75 4.39 4.08 2jyeA6 THR 32 HB -0.11 0.01 0.09 -0.04 4.32 4.27 2jyeA6 THR 32 HG23 -0.11 0.00 -0.05 -0.04 1.22 1.02 2jyeA6 GLN 33 H -0.24 0.05 0.14 -0.55 8.47 7.88 2jyeA6 GLN 33 HA -0.15 -0.00 0.35 -0.75 4.36 3.80 2jyeA6 GLN 33 HB2 -0.20 -0.05 -0.43 -0.04 2.15 1.43 2jyeA6 GLN 33 HB3 -0.15 0.16 0.18 -0.04 2.02 2.17 2jyeA6 GLN 33 HG2 -0.04 -0.05 0.13 -0.04 2.40 2.40 2jyeA6 GLN 33 HG3 -0.07 -0.02 0.07 -0.04 2.39 2.33 2jyeA6 GLN 33 HE21 0.00 -0.01 0.04 -0.04 6.97 6.97 2jyeA6 GLN 33 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2jyeA6 ALA 34 H -0.04 0.12 0.17 -0.55 8.40 8.11 2jyeA6 ALA 34 HA 0.17 0.22 0.81 -0.75 4.34 4.79 2jyeA6 ALA 34 HB3 0.10 -0.00 -0.00 -0.04 1.41 1.46 2jyeA6 VAL 35 H 0.21 0.06 0.06 -0.55 8.24 8.01 2jyeA6 VAL 35 HA 0.13 0.18 0.78 -0.75 4.13 4.47 2jyeA6 VAL 35 HB 0.12 -0.06 0.06 -0.04 2.12 2.19 2jyeA6 VAL 35 HG13 0.02 -0.06 -0.22 -0.04 0.97 0.66 2jyeA6 VAL 35 HG23 0.19 0.12 -0.11 -0.04 0.95 1.11 2jyeA6 CYS 36 H 0.09 0.04 0.10 -0.55 8.50 8.19 2jyeA6 CYS 36 HA 0.02 0.13 0.40 -0.75 4.58 4.37 2jyeA6 CYS 36 HB2 0.04 0.19 -0.11 -0.04 2.97 3.05 2jyeA6 CYS 36 HB3 -0.02 0.04 0.12 -0.04 2.97 3.07 2jyeA6 CYS 37 H -0.02 0.10 0.02 -0.55 8.50 8.05 2jyeA6 CYS 37 HA -0.03 0.15 0.80 -0.75 4.58 4.74 2jyeA6 CYS 37 HB2 -0.05 0.06 -0.01 -0.04 2.97 2.93 2jyeA6 CYS 37 HB3 -0.05 0.07 0.25 -0.04 2.97 3.19 2jyeA6 GLU 38 H -0.05 0.38 0.22 -0.55 8.60 8.61 2jyeA6 GLU 38 HA -0.05 0.01 0.85 -0.75 4.29 4.34 2jyeA6 GLU 38 HB2 -0.04 0.13 -0.04 -0.04 2.09 2.10 2jyeA6 GLU 38 HB3 -0.04 -0.08 0.07 -0.04 1.99 1.90 2jyeA6 GLU 38 HG2 -0.05 0.14 -0.27 -0.04 2.34 2.11 2jyeA6 GLU 38 HG3 -0.04 -0.02 -0.31 -0.04 2.34 1.93 2jyeA6 ASP 39 H -0.03 0.02 0.10 -0.55 8.40 7.94 2jyeA6 ASP 39 HA -0.00 -0.01 0.34 -0.75 4.63 4.21 2jyeA6 ASP 39 HB2 -0.02 -0.04 -0.19 -0.04 2.71 2.42 2jyeA6 ASP 39 HB3 -0.01 0.23 -0.02 -0.04 2.70 2.86 2jyeA6 HIS 40 H 0.10 0.09 0.09 -0.55 8.41 8.15 2jyeA6 HIS 40 HA -0.01 0.04 0.45 -0.75 4.63 4.35 2jyeA6 HIS 40 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 2jyeA6 HIS 40 HB3 -0.01 0.01 0.20 -0.04 3.20 3.37 2jyeA6 HIS 40 HD2 0.02 0.03 -0.34 -0.04 6.97 6.63 2jyeA6 HIS 40 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 2jyeA6 ILE 41 H 0.02 0.31 0.28 -0.55 8.25 8.31 2jyeA6 ILE 41 HA 0.14 -0.00 0.43 -0.75 4.18 4.00 2jyeA6 ILE 41 HB -0.01 0.08 -0.37 -0.04 1.89 1.54 2jyeA6 ILE 41 HG12 -0.26 0.04 0.01 -0.04 1.49 1.25 2jyeA6 ILE 41 HG13 -0.17 -0.30 0.19 -0.04 1.21 0.90 2jyeA6 ILE 41 HG23 -0.10 0.07 -0.15 -0.04 0.93 0.71 2jyeA6 ILE 41 HD13 -0.02 0.01 0.07 -0.04 0.88 0.90 2jyeA6 HIS 42 H 0.02 0.10 0.12 -0.55 8.41 8.11 2jyeA6 HIS 42 HA -0.02 0.08 0.58 -0.75 4.63 4.50 2jyeA6 HIS 42 HB2 -0.07 -0.04 0.11 -0.04 3.26 3.22 2jyeA6 HIS 42 HB3 -0.01 -0.02 0.08 -0.04 3.20 3.21 2jyeA6 HIS 42 HD2 -0.08 0.12 -0.18 -0.04 6.97 6.79 2jyeA6 HIS 42 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 2jyeA6 CYS 43 H -0.03 0.06 0.08 -0.55 8.50 8.05 2jyeA6 CYS 43 HA -0.11 0.02 0.29 -0.75 4.58 4.03 2jyeA6 CYS 43 HB2 -0.63 0.13 -0.05 -0.04 2.97 2.37 2jyeA6 CYS 43 HB3 -0.28 -0.10 0.06 -0.04 2.97 2.61 2jyeA6 CYS 44 H -0.08 0.01 0.03 -0.55 8.50 7.91 2jyeA6 CYS 44 HA -0.04 0.16 0.30 -0.75 4.58 4.24 2jyeA6 CYS 44 HB2 0.10 -0.02 -0.01 -0.04 2.97 3.00 2jyeA6 CYS 44 HB3 0.17 -0.01 -0.13 -0.04 2.97 2.95 2jyeA6 PRO 45 HA 0.09 0.12 0.37 -0.51 4.44 4.51 2jyeA6 PRO 45 HB2 0.23 0.06 0.14 -0.04 2.28 2.67 2jyeA6 PRO 45 HB3 0.13 0.02 0.12 -0.04 2.02 2.25 2jyeA6 PRO 45 HG2 -0.01 0.03 0.02 -0.04 2.03 2.02 2jyeA6 PRO 45 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 2jyeA6 PRO 45 HD2 0.23 0.05 -0.03 -0.04 3.68 3.88 2jyeA6 PRO 45 HD3 -0.05 0.12 0.14 -0.04 3.65 3.83 2jyeA6 ALA 46 H 0.11 0.20 -1.17 -0.55 8.40 7.00 2jyeA6 ALA 46 HA 0.10 -0.04 0.30 -0.75 4.34 3.95 2jyeA6 ALA 46 HB3 0.06 0.07 0.00 -0.04 1.41 1.51 2jyeA6 GLY 47 H -0.03 0.16 0.05 -0.55 8.43 8.07 2jyeA6 GLY 47 HA2 -0.22 0.00 0.31 -0.51 4.01 3.59 2jyeA6 GLY 47 HA3 -0.53 0.27 0.79 -0.51 4.01 4.03 2jyeA6 PHE 48 H 0.02 0.04 -0.33 -0.55 8.34 7.52 2jyeA6 PHE 48 HA 0.01 0.22 0.83 -0.75 4.62 4.93 2jyeA6 PHE 48 HB2 -0.01 -0.07 -0.34 -0.04 3.15 2.69 2jyeA6 PHE 48 HB3 -0.01 -0.00 -0.41 -0.04 3.06 2.60 2jyeA6 PHE 48 HD2 -0.00 -0.13 -0.51 -0.04 7.28 6.60 2jyeA6 PHE 48 HE2 0.00 0.05 -0.13 -0.04 7.38 7.27 2jyeA6 PHE 48 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 2jyeA6 THR 49 H 0.16 0.55 0.29 -0.55 8.28 8.74 2jyeA6 THR 49 HA 0.07 0.19 0.94 -0.75 4.39 4.83 2jyeA6 THR 49 HB 0.00 0.05 -0.05 -0.04 4.32 4.28 2jyeA6 THR 49 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 2jyeA6 CYS 50 H 0.04 0.20 0.04 -0.55 8.50 8.23 2jyeA6 CYS 50 HA -0.00 0.27 -0.01 -0.75 4.58 4.08 2jyeA6 CYS 50 HB2 0.01 -0.11 -0.18 -0.04 2.97 2.65 2jyeA6 CYS 50 HB3 0.01 0.19 -0.01 -0.04 2.97 3.12 2jyeA6 ASP 51 H -0.01 0.80 0.30 -0.55 8.40 8.94 2jyeA6 ASP 51 HA -0.03 0.03 0.63 -0.75 4.63 4.50 2jyeA6 ASP 51 HB2 -0.02 -0.04 0.22 -0.04 2.71 2.83 2jyeA6 ASP 51 HB3 -0.01 0.20 0.26 -0.04 2.70 3.11 2jyeA6 THR 52 H -0.03 0.17 0.20 -0.55 8.28 8.07 2jyeA6 THR 52 HA -0.04 0.17 0.38 -0.75 4.39 4.15 2jyeA6 THR 52 HB -0.05 0.09 0.04 -0.04 4.32 4.36 2jyeA6 THR 52 HG23 -0.03 0.03 0.13 -0.04 1.22 1.30 2jyeA6 GLN 53 H -0.03 -0.01 -0.37 -0.55 8.47 7.51 2jyeA6 GLN 53 HA -0.03 0.08 0.33 -0.75 4.36 3.99 2jyeA6 GLN 53 HB2 -0.02 -0.12 0.13 -0.04 2.15 2.10 2jyeA6 GLN 53 HB3 -0.02 0.08 -0.04 -0.04 2.02 2.01 2jyeA6 GLN 53 HG2 -0.02 0.07 0.09 -0.04 2.40 2.50 2jyeA6 GLN 53 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 2jyeA6 GLN 53 HE21 0.00 -0.12 0.10 -0.04 6.97 6.91 2jyeA6 GLN 53 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 2jyeA6 LYS 54 H -0.03 0.26 -0.46 -0.55 8.42 7.63 2jyeA6 LYS 54 HA -0.03 0.17 0.53 -0.75 4.32 4.23 2jyeA6 LYS 54 HB2 -0.02 -0.08 -0.20 -0.04 1.87 1.52 2jyeA6 LYS 54 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.76 2jyeA6 LYS 54 HG2 -0.02 0.18 0.00 -0.04 1.46 1.58 2jyeA6 LYS 54 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.33 2jyeA6 LYS 54 HD2 -0.03 0.00 0.09 -0.04 1.69 1.71 2jyeA6 LYS 54 HD3 -0.02 0.02 0.06 -0.04 1.68 1.70 2jyeA6 LYS 54 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2jyeA6 LYS 54 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2jyeA6 GLY 55 H -0.03 0.08 0.03 -0.55 8.43 7.96 2jyeA6 GLY 55 HA2 -0.03 0.04 0.10 -0.51 4.01 3.61 2jyeA6 GLY 55 HA3 -0.04 -0.04 0.24 -0.51 4.01 3.66 2jyeA6 THR 56 H -0.03 0.19 -0.21 -0.55 8.28 7.68 2jyeA6 THR 56 HA -0.06 0.21 0.93 -0.75 4.39 4.72 2jyeA6 THR 56 HB -0.04 0.16 -0.13 -0.04 4.32 4.27 2jyeA6 THR 56 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.07 2jyeA6 CYS 57 H -0.08 0.23 0.03 -0.55 8.50 8.13 2jyeA6 CYS 57 HA 0.03 0.36 0.22 -0.75 4.58 4.44 2jyeA6 CYS 57 HB2 -0.09 0.07 0.02 -0.04 2.97 2.93 2jyeA6 CYS 57 HB3 0.10 -0.07 -0.31 -0.04 2.97 2.65 2jyeA6 GLU 58 H 0.08 0.45 0.26 -0.55 8.60 8.84 2jyeA6 GLU 58 HA -0.03 0.20 0.79 -0.75 4.29 4.49 2jyeA6 GLU 58 HB2 0.04 0.19 -0.09 -0.04 2.09 2.20 2jyeA6 GLU 58 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 2jyeA6 GLU 58 HG2 -0.05 -0.09 -1.04 -0.04 2.34 1.12 2jyeA6 GLU 58 HG3 -0.01 0.05 -0.21 -0.04 2.34 2.12 2jyeA6 GLN 59 H 0.22 0.15 0.09 -0.55 8.47 8.38 2jyeA6 GLN 59 HA 0.16 0.11 0.47 -0.75 4.36 4.34 2jyeA6 GLN 59 HB2 0.18 -0.02 0.18 -0.04 2.15 2.45 2jyeA6 GLN 59 HB3 0.08 0.00 0.21 -0.04 2.02 2.27 2jyeA6 GLN 59 HG2 -0.01 0.08 0.05 -0.04 2.40 2.47 2jyeA6 GLN 59 HG3 0.11 0.00 0.03 -0.04 2.39 2.49 2jyeA6 GLN 59 HE21 0.06 -0.00 0.03 -0.04 6.97 7.02 2jyeA6 GLN 59 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 2jyeA6 LYS 60 H 0.08 0.24 0.47 -0.55 8.42 8.65 2jyeA6 LYS 60 HA 0.02 -0.03 0.31 -0.75 4.32 3.87 2jyeA6 LYS 60 HB2 0.02 0.02 -0.33 -0.04 1.87 1.53 2jyeA6 LYS 60 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 2jyeA6 LYS 60 HG2 0.02 -0.17 0.12 -0.04 1.46 1.39 2jyeA6 LYS 60 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 2jyeA6 LYS 60 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 2jyeA6 LYS 60 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2jyeA6 LYS 60 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2jyeA6 LYS 60 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2jyeA6 LEU 61 H 0.01 0.07 0.12 -0.55 8.37 8.03 2jyeA6 LEU 61 HA -0.00 -0.06 0.33 -0.75 4.35 3.87 2jyeA6 LEU 61 HB2 0.02 0.17 -0.45 -0.04 1.64 1.34 2jyeA6 LEU 61 HB3 0.01 0.03 0.24 -0.04 1.64 1.88 2jyeA6 LEU 61 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 2jyeA6 LEU 61 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2jyeA6 LEU 61 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2jyeA6 ALA 62 H -0.04 0.03 0.00 -0.55 8.40 7.85 2jyeA6 ALA 62 HA -0.02 0.25 0.64 -0.75 4.34 4.45 2jyeA6 ALA 62 HB3 -0.08 0.03 -0.10 -0.04 1.41 1.22 2jyeA6 ALA 63 H -0.07 0.05 0.00 -0.55 8.40 7.84 2jyeA6 ALA 63 HA -0.04 0.01 0.29 -0.75 4.34 3.85 2jyeA6 ALA 63 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.39 2jyeA6 ALA 64 H 0.03 0.30 0.30 -0.55 8.40 8.49 2jyeA6 ALA 64 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 2jyeA6 ALA 64 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 2jyeA6 LEU 65 H -0.03 0.09 -0.60 -0.55 8.37 7.28 2jyeA6 LEU 65 HA -0.04 -0.16 0.39 -0.75 4.35 3.79 2jyeA6 LEU 65 HB2 -0.07 -0.15 -0.08 -0.04 1.64 1.30 2jyeA6 LEU 65 HB3 -0.14 0.12 -0.07 -0.04 1.64 1.51 2jyeA6 LEU 65 HG -0.04 0.01 0.24 -0.04 1.64 1.81 2jyeA6 LEU 65 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.65 2jyeA6 LEU 65 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.77 2jyeA6 GLU 66 H -0.03 -0.02 0.23 -0.55 8.60 8.23 2jyeA6 GLU 66 HA 0.03 -0.06 0.39 -0.75 4.29 3.90 2jyeA6 GLU 66 HB2 -0.00 0.04 -0.36 -0.04 2.09 1.72 2jyeA6 GLU 66 HB3 0.07 0.07 0.27 -0.04 1.99 2.36 2jyeA6 GLU 66 HG2 0.02 -0.07 0.07 -0.04 2.34 2.32 2jyeA6 GLU 66 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 2jyeA6 HIS 67 H -0.07 0.05 0.07 -0.55 8.41 7.92 2jyeA6 HIS 67 HA 0.06 -0.11 0.38 -0.75 4.63 4.21 2jyeA6 HIS 67 HB2 0.09 0.02 -0.29 -0.04 3.26 3.04 2jyeA6 HIS 67 HB3 0.11 -0.03 0.17 -0.04 3.20 3.40 2jyeA6 HIS 67 HD2 0.02 -0.03 0.01 -0.04 6.97 6.93 2jyeA6 HIS 67 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 2jyeA6 HIS 68 H 0.17 -0.00 -0.10 -0.55 8.41 7.93 2jyeA6 HIS 68 HA 0.01 -0.02 0.17 -0.75 4.63 4.04 2jyeA6 HIS 68 HB2 0.11 0.01 -0.33 -0.04 3.26 3.00 2jyeA6 HIS 68 HB3 0.09 -0.14 0.16 -0.04 3.20 3.28 2jyeA6 HIS 68 HD2 0.11 -0.02 0.05 -0.04 6.97 7.06 2jyeA6 HIS 68 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2jyeA6 HIS 69 H -0.44 -0.12 0.23 -0.55 8.41 7.53 2jyeA6 HIS 69 HA -0.03 0.37 0.81 -0.75 4.63 5.02 2jyeA6 HIS 69 HB2 -0.19 -0.08 -0.11 -0.04 3.26 2.84 2jyeA6 HIS 69 HB3 -0.25 -0.03 -0.00 -0.04 3.20 2.87 2jyeA6 HIS 69 HD2 -0.05 -0.08 0.01 -0.04 6.97 6.80 2jyeA6 HIS 69 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 2jyeA6 HIS 70 H -0.13 -0.14 0.20 -0.55 8.41 7.80 2jyeA6 HIS 70 HA -0.08 0.21 0.68 -0.75 4.63 4.68 2jyeA6 HIS 70 HB2 0.07 -0.08 0.08 -0.04 3.26 3.30 2jyeA6 HIS 70 HB3 -0.18 0.06 -0.02 -0.04 3.20 3.03 2jyeA6 HIS 70 HD2 0.07 0.01 0.01 -0.04 6.97 7.02 2jyeA6 HIS 70 HE1 -0.07 0.02 -0.03 -0.04 7.75 7.63 2jyeA6 HIS 71 H 0.25 -0.02 -0.07 -0.55 8.41 8.03 2jyeA6 HIS 71 HA 0.11 0.09 0.28 -0.75 4.63 4.36 2jyeA6 HIS 71 HB2 0.06 0.01 -0.30 -0.04 3.26 3.00 2jyeA6 HIS 71 HB3 0.04 0.10 0.18 -0.04 3.20 3.47 2jyeA6 HIS 71 HD2 0.03 -0.03 0.04 -0.04 6.97 6.97 2jyeA6 HIS 71 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 2jyeA6 HIS 72 H 0.19 -0.02 -0.12 -0.55 8.41 7.90 2jyeA6 HIS 72 HA 0.02 0.21 0.27 -0.75 4.63 4.38 2jyeA6 HIS 72 HB2 0.09 -0.08 0.02 -0.04 3.26 3.26 2jyeA6 HIS 72 HB3 0.01 0.03 0.03 -0.04 3.20 3.23 2jyeA6 HIS 72 HD2 0.01 0.06 0.01 -0.04 6.97 7.00 2jyeA6 HIS 72 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71