============================================================================= 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 13.817 -5.511 2.115 -99.200 -91.000 TRP 26 1.040 8.788 7.576 -1.547 -99.200 -91.000 TRP6 26 1.020 6.926 6.955 -2.853 -99.200 -91.000 PHE 31 1.000 4.081 -7.088 1.996 -99.200 -91.000 HIS 40 0.900 -2.523 -1.057 11.044 -99.200 -91.000 HIS 42 0.900 4.288 -2.844 12.165 -99.200 -91.000 PHE 48 1.000 -3.490 -11.246 6.874 -99.200 -91.000 HIS 67 0.900 -20.697 -6.063 -5.905 -99.200 -91.000 HIS 68 0.900 -19.709 -12.765 -0.620 -99.200 -91.000 HIS 69 0.900 -15.996 -8.509 3.848 -99.200 -91.000 HIS 70 0.900 -20.219 -6.967 8.040 -99.200 -91.000 HIS 71 0.900 -17.764 -3.950 4.566 -99.200 -91.000 HIS 72 0.900 -19.663 1.244 2.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyeA4 ALA 1 HA -0.00 -0.03 0.20 -0.75 4.34 3.76 2jyeA4 ALA 1 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 2jyeA4 MET 2 H 0.00 0.20 0.09 -0.55 8.47 8.21 2jyeA4 MET 2 HA -0.01 0.15 0.93 -0.75 4.52 4.84 2jyeA4 MET 2 HB2 -0.00 -0.04 0.09 -0.04 2.15 2.15 2jyeA4 MET 2 HB3 -0.01 0.03 -0.03 -0.04 2.03 1.98 2jyeA4 MET 2 HG2 -0.01 0.00 -0.01 -0.04 2.63 2.57 2jyeA4 MET 2 HG3 -0.01 0.13 -0.41 -0.04 2.56 2.24 2jyeA4 MET 2 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2jyeA4 ASP 3 H -0.01 0.21 0.14 -0.55 8.40 8.19 2jyeA4 ASP 3 HA 0.00 0.17 0.88 -0.75 4.63 4.93 2jyeA4 ASP 3 HB2 -0.03 0.03 -0.20 -0.04 2.71 2.46 2jyeA4 ASP 3 HB3 -0.02 -0.07 0.03 -0.04 2.70 2.60 2jyeA4 VAL 4 H -0.01 0.34 0.17 -0.55 8.24 8.19 2jyeA4 VAL 4 HA -0.05 0.08 0.86 -0.75 4.13 4.28 2jyeA4 VAL 4 HB -0.01 0.32 0.25 -0.04 2.12 2.64 2jyeA4 VAL 4 HG13 -0.07 -0.03 -0.05 -0.04 0.97 0.78 2jyeA4 VAL 4 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.87 2jyeA4 LYS 5 H -0.08 0.22 0.16 -0.55 8.42 8.16 2jyeA4 LYS 5 HA -0.08 0.14 0.94 -0.75 4.32 4.56 2jyeA4 LYS 5 HB2 -0.06 0.00 -0.00 -0.04 1.87 1.77 2jyeA4 LYS 5 HB3 -0.08 -0.02 -0.05 -0.04 1.79 1.60 2jyeA4 LYS 5 HG2 -0.06 0.04 0.05 -0.04 1.46 1.45 2jyeA4 LYS 5 HG3 -0.04 -0.03 -0.08 -0.04 1.46 1.27 2jyeA4 LYS 5 HD2 -0.06 0.09 -0.09 -0.04 1.69 1.60 2jyeA4 LYS 5 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.56 2jyeA4 LYS 5 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2jyeA4 LYS 5 HE3 -0.04 -0.04 -0.12 -0.04 2.99 2.75 2jyeA4 CYS 6 H -0.13 0.44 0.14 -0.55 8.50 8.41 2jyeA4 CYS 6 HA -0.34 0.09 0.83 -0.75 4.58 4.41 2jyeA4 CYS 6 HB2 -0.38 -0.04 -0.01 -0.04 2.97 2.50 2jyeA4 CYS 6 HB3 -1.32 -0.04 -0.05 -0.04 2.97 1.52 2jyeA4 ASP 7 H -0.15 0.13 0.07 -0.55 8.40 7.91 2jyeA4 ASP 7 HA 0.03 0.05 0.35 -0.75 4.63 4.31 2jyeA4 ASP 7 HB2 0.28 -0.03 -0.29 -0.04 2.71 2.63 2jyeA4 ASP 7 HB3 0.17 0.03 0.06 -0.04 2.70 2.92 2jyeA4 MET 8 H 0.05 0.15 0.07 -0.55 8.47 8.20 2jyeA4 MET 8 HA 0.01 0.20 0.68 -0.75 4.52 4.65 2jyeA4 MET 8 HB2 0.02 -0.03 0.18 -0.04 2.15 2.28 2jyeA4 MET 8 HB3 0.01 0.05 0.23 -0.04 2.03 2.28 2jyeA4 MET 8 HG2 0.00 0.03 0.02 -0.04 2.63 2.64 2jyeA4 MET 8 HG3 0.00 0.00 -0.10 -0.04 2.56 2.42 2jyeA4 MET 8 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 2jyeA4 GLU 9 H 0.03 0.16 -0.33 -0.55 8.60 7.91 2jyeA4 GLU 9 HA 0.02 0.08 0.38 -0.75 4.29 4.02 2jyeA4 GLU 9 HB2 0.05 0.00 -0.44 -0.04 2.09 1.66 2jyeA4 GLU 9 HB3 0.07 -0.02 -0.12 -0.04 1.99 1.88 2jyeA4 GLU 9 HG2 0.03 -0.02 0.12 -0.04 2.34 2.44 2jyeA4 GLU 9 HG3 0.02 0.06 0.17 -0.04 2.34 2.55 2jyeA4 VAL 10 H 0.03 0.04 0.11 -0.55 8.24 7.87 2jyeA4 VAL 10 HA 0.03 0.18 0.94 -0.75 4.13 4.53 2jyeA4 VAL 10 HB 0.04 0.06 0.03 -0.04 2.12 2.20 2jyeA4 VAL 10 HG13 0.12 -0.01 -0.25 -0.04 0.97 0.79 2jyeA4 VAL 10 HG23 0.21 -0.04 -0.20 -0.04 0.95 0.88 2jyeA4 SER 11 H -0.02 0.22 0.02 -0.55 8.46 8.13 2jyeA4 SER 11 HA -0.06 0.13 0.88 -0.75 4.49 4.69 2jyeA4 SER 11 HB2 -0.05 -0.01 -0.20 -0.04 3.95 3.65 2jyeA4 SER 11 HB3 -0.09 0.01 0.13 -0.04 3.93 3.93 2jyeA4 CYS 12 H -0.06 0.34 0.05 -0.55 8.50 8.28 2jyeA4 CYS 12 HA -0.15 0.17 0.83 -0.75 4.58 4.67 2jyeA4 CYS 12 HB2 0.04 0.01 -0.03 -0.04 2.97 2.94 2jyeA4 CYS 12 HB3 0.16 -0.04 -0.30 -0.04 2.97 2.74 2jyeA4 PRO 13 HA -0.01 -0.07 0.49 -0.51 4.44 4.34 2jyeA4 PRO 13 HB2 0.02 -0.13 0.21 -0.04 2.28 2.33 2jyeA4 PRO 13 HB3 -0.06 0.01 0.04 -0.04 2.02 1.97 2jyeA4 PRO 13 HG2 -0.20 0.13 -0.05 -0.04 2.03 1.86 2jyeA4 PRO 13 HG3 -0.25 0.03 0.01 -0.04 2.03 1.78 2jyeA4 PRO 13 HD2 -1.01 0.08 0.14 -0.04 3.68 2.85 2jyeA4 PRO 13 HD3 -0.33 0.28 -0.17 -0.04 3.65 3.39 2jyeA4 ASP 14 H 0.07 0.10 0.16 -0.55 8.40 8.18 2jyeA4 ASP 14 HA 0.08 0.06 0.49 -0.75 4.63 4.51 2jyeA4 ASP 14 HB2 0.07 -0.02 0.18 -0.04 2.71 2.90 2jyeA4 ASP 14 HB3 0.06 0.02 -0.00 -0.04 2.70 2.74 2jyeA4 GLY 15 H 0.06 0.15 0.20 -0.55 8.43 8.29 2jyeA4 GLY 15 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2jyeA4 GLY 15 HA3 -0.04 0.09 0.53 -0.51 4.01 4.07 2jyeA4 TYR 16 H 0.27 0.36 -0.57 -0.55 8.29 7.80 2jyeA4 TYR 16 HA 0.10 0.28 0.73 -0.75 4.56 4.92 2jyeA4 TYR 16 HB2 0.03 0.09 -0.29 -0.04 3.06 2.85 2jyeA4 TYR 16 HB3 0.06 -0.11 -0.16 -0.04 2.98 2.72 2jyeA4 TYR 16 HD2 0.04 0.09 -0.44 -0.04 7.15 6.80 2jyeA4 TYR 16 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 2jyeA4 THR 17 H 0.24 0.21 0.30 -0.55 8.28 8.48 2jyeA4 THR 17 HA 0.10 0.16 1.01 -0.75 4.39 4.90 2jyeA4 THR 17 HB 0.09 0.20 0.03 -0.04 4.32 4.60 2jyeA4 THR 17 HG23 0.32 -0.01 0.11 -0.04 1.22 1.60 2jyeA4 CYS 18 H 0.06 0.17 0.15 -0.55 8.50 8.34 2jyeA4 CYS 18 HA 0.13 0.36 0.98 -0.75 4.58 5.30 2jyeA4 CYS 18 HB2 -0.05 -0.00 -0.09 -0.04 2.97 2.79 2jyeA4 CYS 18 HB3 -0.06 0.01 0.10 -0.04 2.97 2.97 2jyeA4 CYS 19 H 0.27 0.64 0.34 -0.55 8.50 9.21 2jyeA4 CYS 19 HA 0.50 0.05 0.74 -0.75 4.58 5.12 2jyeA4 CYS 19 HB2 0.19 -0.04 -0.33 -0.04 2.97 2.75 2jyeA4 CYS 19 HB3 0.17 0.16 -0.04 -0.04 2.97 3.22 2jyeA4 ARG 20 H 0.24 0.10 0.12 -0.55 8.46 8.37 2jyeA4 ARG 20 HA -0.32 0.07 0.44 -0.75 4.34 3.78 2jyeA4 ARG 20 HB2 -0.23 0.05 0.08 -0.04 1.90 1.76 2jyeA4 ARG 20 HB3 -0.32 -0.12 -0.05 -0.04 1.80 1.27 2jyeA4 ARG 20 HG2 -2.57 -0.04 -0.07 -0.04 1.67 -1.05 2jyeA4 ARG 20 HG3 -0.83 0.05 -0.04 -0.04 1.67 0.81 2jyeA4 ARG 20 HD2 -0.62 -0.12 -0.12 -0.04 3.22 2.32 2jyeA4 ARG 20 HD3 -1.53 -0.03 -0.33 -0.04 3.22 1.30 2jyeA4 LEU 21 H -0.16 0.31 0.27 -0.55 8.37 8.25 2jyeA4 LEU 21 HA -0.01 0.35 0.85 -0.75 4.35 4.79 2jyeA4 LEU 21 HB2 -0.04 -0.09 0.13 -0.04 1.64 1.59 2jyeA4 LEU 21 HB3 -0.03 0.06 -0.00 -0.04 1.64 1.62 2jyeA4 LEU 21 HG 0.03 0.06 -0.25 -0.04 1.64 1.45 2jyeA4 LEU 21 HD13 0.02 0.00 -0.12 -0.04 0.93 0.79 2jyeA4 LEU 21 HD23 0.00 0.04 -0.12 -0.04 0.89 0.77 2jyeA4 GLN 22 H -0.08 0.09 0.14 -0.55 8.47 8.07 2jyeA4 GLN 22 HA -0.05 0.30 0.83 -0.75 4.36 4.69 2jyeA4 GLN 22 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.13 2jyeA4 GLN 22 HB3 -0.05 0.02 0.21 -0.04 2.02 2.17 2jyeA4 GLN 22 HG2 -0.03 0.06 -0.02 -0.04 2.40 2.38 2jyeA4 GLN 22 HG3 -0.03 0.04 -0.10 -0.04 2.39 2.26 2jyeA4 GLN 22 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.87 2jyeA4 GLN 22 HE22 -0.03 0.09 -0.02 -0.04 7.69 7.69 2jyeA4 SER 23 H -0.14 0.17 -0.43 -0.55 8.46 7.51 2jyeA4 SER 23 HA -0.22 0.02 0.23 -0.75 4.49 3.77 2jyeA4 SER 23 HB2 -0.09 0.00 -0.21 -0.04 3.95 3.61 2jyeA4 SER 23 HB3 -0.08 0.21 0.08 -0.04 3.93 4.11 2jyeA4 GLY 24 H -0.14 -0.16 -0.61 -0.55 8.43 6.97 2jyeA4 GLY 24 HA2 -0.11 0.25 0.88 -0.51 4.01 4.51 2jyeA4 GLY 24 HA3 -0.08 0.06 0.21 -0.51 4.01 3.68 2jyeA4 ALA 25 H -0.22 -0.09 0.07 -0.55 8.40 7.62 2jyeA4 ALA 25 HA -0.17 0.11 0.41 -0.75 4.34 3.94 2jyeA4 ALA 25 HB3 -0.02 0.06 -0.07 -0.04 1.41 1.35 2jyeA4 TRP 26 H 0.15 0.14 0.06 -0.55 7.97 7.77 2jyeA4 TRP 26 HA 0.02 0.09 0.49 -0.75 4.62 4.46 2jyeA4 TRP 26 HB2 0.01 0.04 -0.07 -0.04 3.23 3.17 2jyeA4 TRP 26 HB3 0.02 0.03 -0.10 -0.04 3.23 3.13 2jyeA4 TRP 26 HD1 0.01 0.01 -0.15 -0.04 7.22 7.05 2jyeA4 TRP 26 HE1 0.01 0.01 -0.12 -0.04 10.20 10.05 2jyeA4 TRP 26 HE3 0.03 -0.06 -0.39 -0.04 7.59 7.13 2jyeA4 TRP 26 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.36 2jyeA4 TRP 26 HZ3 0.02 0.02 -0.00 -0.04 7.13 7.13 2jyeA4 TRP 26 HH2 0.01 0.03 -0.03 -0.04 7.19 7.16 2jyeA4 GLY 27 H 0.34 0.31 0.15 -0.55 8.43 8.69 2jyeA4 GLY 27 HA2 0.13 0.11 0.86 -0.51 4.01 4.61 2jyeA4 GLY 27 HA3 0.12 0.11 0.27 -0.51 4.01 4.00 2jyeA4 CYS 28 H 0.12 0.16 0.12 -0.55 8.50 8.35 2jyeA4 CYS 28 HA 0.18 0.53 1.03 -0.75 4.58 5.57 2jyeA4 CYS 28 HB2 0.12 -0.01 0.15 -0.04 2.97 3.19 2jyeA4 CYS 28 HB3 0.20 0.02 -0.03 -0.04 2.97 3.12 2jyeA4 CYS 29 H 0.21 0.54 0.34 -0.55 8.50 9.04 2jyeA4 CYS 29 HA 0.06 0.20 0.95 -0.75 4.58 5.03 2jyeA4 CYS 29 HB2 0.11 0.05 0.08 -0.04 2.97 3.16 2jyeA4 CYS 29 HB3 0.35 0.02 0.14 -0.04 2.97 3.45 2jyeA4 PRO 30 HA -0.58 0.24 0.38 -0.51 4.44 3.97 2jyeA4 PRO 30 HB2 -0.36 -0.02 0.20 -0.04 2.28 2.07 2jyeA4 PRO 30 HB3 -1.13 0.00 0.05 -0.04 2.02 0.90 2jyeA4 PRO 30 HG2 -0.13 -0.01 0.12 -0.04 2.03 1.98 2jyeA4 PRO 30 HG3 -0.08 0.00 0.11 -0.04 2.03 2.02 2jyeA4 PRO 30 HD2 -0.08 0.04 0.21 -0.04 3.68 3.81 2jyeA4 PRO 30 HD3 0.07 0.25 0.22 -0.04 3.65 4.15 2jyeA4 PHE 31 H 0.27 0.60 0.30 -0.55 8.34 8.96 2jyeA4 PHE 31 HA -0.08 -0.00 0.55 -0.75 4.62 4.34 2jyeA4 PHE 31 HB2 -0.03 -0.21 0.15 -0.04 3.15 3.02 2jyeA4 PHE 31 HB3 -0.06 0.04 -0.37 -0.04 3.06 2.63 2jyeA4 PHE 31 HD2 -0.01 -0.12 -0.14 -0.04 7.28 6.97 2jyeA4 PHE 31 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 2jyeA4 PHE 31 HZ 0.03 -0.17 -0.05 -0.04 7.32 7.09 2jyeA4 THR 32 H -0.12 -0.01 0.13 -0.55 8.28 7.73 2jyeA4 THR 32 HA -0.25 0.18 0.60 -0.75 4.39 4.17 2jyeA4 THR 32 HB -0.10 0.00 0.12 -0.04 4.32 4.30 2jyeA4 THR 32 HG23 -0.13 -0.01 -0.07 -0.04 1.22 0.98 2jyeA4 GLN 33 H -0.21 0.02 0.14 -0.55 8.47 7.87 2jyeA4 GLN 33 HA -0.14 0.00 0.32 -0.75 4.36 3.79 2jyeA4 GLN 33 HB2 -0.24 -0.11 -0.46 -0.04 2.15 1.30 2jyeA4 GLN 33 HB3 -0.17 0.07 0.06 -0.04 2.02 1.94 2jyeA4 GLN 33 HG2 -0.01 0.11 -0.04 -0.04 2.40 2.42 2jyeA4 GLN 33 HG3 -0.05 0.00 0.09 -0.04 2.39 2.39 2jyeA4 GLN 33 HE21 -0.04 0.02 0.04 -0.04 6.97 6.95 2jyeA4 GLN 33 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.61 2jyeA4 ALA 34 H -0.06 0.15 0.09 -0.55 8.40 8.04 2jyeA4 ALA 34 HA 0.04 0.18 0.70 -0.75 4.34 4.50 2jyeA4 ALA 34 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.36 2jyeA4 VAL 35 H 0.34 0.27 0.11 -0.55 8.24 8.42 2jyeA4 VAL 35 HA 0.14 0.07 0.98 -0.75 4.13 4.57 2jyeA4 VAL 35 HB 0.23 0.06 0.17 -0.04 2.12 2.54 2jyeA4 VAL 35 HG13 0.07 -0.12 -0.03 -0.04 0.97 0.84 2jyeA4 VAL 35 HG23 0.36 0.04 -0.16 -0.04 0.95 1.14 2jyeA4 CYS 36 H 0.08 0.03 0.12 -0.55 8.50 8.18 2jyeA4 CYS 36 HA 0.06 0.13 0.35 -0.75 4.58 4.36 2jyeA4 CYS 36 HB2 0.06 0.12 0.17 -0.04 2.97 3.28 2jyeA4 CYS 36 HB3 0.11 0.11 0.09 -0.04 2.97 3.23 2jyeA4 CYS 37 H 0.05 -0.02 0.12 -0.55 8.50 8.10 2jyeA4 CYS 37 HA 0.03 0.00 0.41 -0.75 4.58 4.27 2jyeA4 CYS 37 HB2 0.05 0.15 0.05 -0.04 2.97 3.18 2jyeA4 CYS 37 HB3 0.04 -0.11 0.10 -0.04 2.97 2.96 2jyeA4 GLU 38 H 0.03 -0.07 0.11 -0.55 8.60 8.12 2jyeA4 GLU 38 HA 0.01 0.21 0.45 -0.75 4.29 4.20 2jyeA4 GLU 38 HB2 0.01 -0.08 0.10 -0.04 2.09 2.08 2jyeA4 GLU 38 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2jyeA4 GLU 38 HG2 -0.01 0.03 0.08 -0.04 2.34 2.41 2jyeA4 GLU 38 HG3 -0.01 0.00 0.02 -0.04 2.34 2.32 2jyeA4 ASP 39 H 0.00 0.03 0.13 -0.55 8.40 8.01 2jyeA4 ASP 39 HA 0.00 0.01 0.34 -0.75 4.63 4.22 2jyeA4 ASP 39 HB2 0.03 0.19 -0.24 -0.04 2.71 2.65 2jyeA4 ASP 39 HB3 -0.02 -0.23 0.21 -0.04 2.70 2.62 2jyeA4 HIS 40 H -0.02 -0.02 0.14 -0.55 8.41 7.97 2jyeA4 HIS 40 HA -0.02 -0.04 0.34 -0.75 4.63 4.15 2jyeA4 HIS 40 HB2 0.00 0.15 -0.40 -0.04 3.26 2.97 2jyeA4 HIS 40 HB3 -0.01 0.12 0.13 -0.04 3.20 3.39 2jyeA4 HIS 40 HD2 0.02 -0.17 0.15 -0.04 6.97 6.92 2jyeA4 HIS 40 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 2jyeA4 ILE 41 H 0.24 -0.15 0.24 -0.55 8.25 8.02 2jyeA4 ILE 41 HA -0.06 0.22 0.70 -0.75 4.18 4.29 2jyeA4 ILE 41 HB -0.09 0.01 -0.19 -0.04 1.89 1.58 2jyeA4 ILE 41 HG12 -0.20 -0.03 -0.02 -0.04 1.49 1.19 2jyeA4 ILE 41 HG13 -0.25 0.01 0.06 -0.04 1.21 0.99 2jyeA4 ILE 41 HG23 -0.41 -0.00 -0.09 -0.04 0.93 0.39 2jyeA4 ILE 41 HD13 -0.07 0.02 0.05 -0.04 0.88 0.84 2jyeA4 HIS 42 H 0.01 -0.20 0.23 -0.55 8.41 7.90 2jyeA4 HIS 42 HA -0.07 0.29 0.90 -0.75 4.63 4.99 2jyeA4 HIS 42 HB2 -0.13 -0.05 0.07 -0.04 3.26 3.11 2jyeA4 HIS 42 HB3 -0.15 0.02 0.06 -0.04 3.20 3.08 2jyeA4 HIS 42 HD2 -0.05 0.07 -0.01 -0.04 6.97 6.94 2jyeA4 HIS 42 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 2jyeA4 CYS 43 H -0.07 0.18 0.05 -0.55 8.50 8.12 2jyeA4 CYS 43 HA -0.06 0.13 0.57 -0.75 4.58 4.47 2jyeA4 CYS 43 HB2 -0.40 0.08 0.15 -0.04 2.97 2.76 2jyeA4 CYS 43 HB3 -0.01 0.18 0.01 -0.04 2.97 3.11 2jyeA4 CYS 44 H -0.17 -0.09 -0.69 -0.55 8.50 7.00 2jyeA4 CYS 44 HA -0.21 -0.06 0.26 -0.75 4.58 3.81 2jyeA4 CYS 44 HB2 0.03 0.40 -0.02 -0.04 2.97 3.34 2jyeA4 CYS 44 HB3 -0.01 -0.07 -0.00 -0.04 2.97 2.85 2jyeA4 PRO 45 HA -0.25 0.05 0.29 -0.51 4.44 4.02 2jyeA4 PRO 45 HB2 -0.55 0.08 0.03 -0.04 2.28 1.80 2jyeA4 PRO 45 HB3 -0.39 0.01 0.11 -0.04 2.02 1.71 2jyeA4 PRO 45 HG2 -2.58 0.02 -0.09 -0.04 2.03 -0.66 2jyeA4 PRO 45 HG3 -0.94 0.03 0.02 -0.04 2.03 1.09 2jyeA4 PRO 45 HD2 -0.39 0.10 0.12 -0.04 3.68 3.48 2jyeA4 PRO 45 HD3 -0.35 0.09 0.10 -0.04 3.65 3.44 2jyeA4 ALA 46 H -0.04 0.08 0.13 -0.55 8.40 8.02 2jyeA4 ALA 46 HA 0.40 0.16 0.51 -0.75 4.34 4.65 2jyeA4 ALA 46 HB3 0.13 0.00 0.10 -0.04 1.41 1.60 2jyeA4 GLY 47 H 0.27 0.26 0.08 -0.55 8.43 8.49 2jyeA4 GLY 47 HA2 0.10 0.01 0.33 -0.51 4.01 3.94 2jyeA4 GLY 47 HA3 0.18 0.11 0.67 -0.51 4.01 4.46 2jyeA4 PHE 48 H 0.61 0.25 -0.74 -0.55 8.34 7.90 2jyeA4 PHE 48 HA 0.05 0.38 0.31 -0.75 4.62 4.60 2jyeA4 PHE 48 HB2 0.04 0.14 -0.13 -0.04 3.15 3.16 2jyeA4 PHE 48 HB3 0.03 -0.08 -0.33 -0.04 3.06 2.64 2jyeA4 PHE 48 HD2 0.04 0.05 -0.46 -0.04 7.28 6.86 2jyeA4 PHE 48 HE2 0.02 0.04 -0.08 -0.04 7.38 7.32 2jyeA4 PHE 48 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2jyeA4 THR 49 H 0.07 0.58 0.27 -0.55 8.28 8.65 2jyeA4 THR 49 HA 0.13 0.10 0.82 -0.75 4.39 4.69 2jyeA4 THR 49 HB 0.05 0.18 -0.25 -0.04 4.32 4.26 2jyeA4 THR 49 HG23 0.06 -0.07 0.12 -0.04 1.22 1.29 2jyeA4 CYS 50 H 0.09 0.11 0.15 -0.55 8.50 8.29 2jyeA4 CYS 50 HA 0.06 0.06 -0.19 -0.75 4.58 3.76 2jyeA4 CYS 50 HB2 0.06 -0.03 0.12 -0.04 2.97 3.09 2jyeA4 CYS 50 HB3 0.05 -0.08 -0.14 -0.04 2.97 2.76 2jyeA4 ASP 51 H 0.03 0.16 0.20 -0.55 8.40 8.24 2jyeA4 ASP 51 HA 0.03 0.16 0.27 -0.75 4.63 4.34 2jyeA4 ASP 51 HB2 0.01 0.23 0.19 -0.04 2.71 3.11 2jyeA4 ASP 51 HB3 -0.00 -0.12 -0.02 -0.04 2.70 2.51 2jyeA4 THR 52 H 0.03 0.13 0.07 -0.55 8.28 7.96 2jyeA4 THR 52 HA 0.02 0.10 0.43 -0.75 4.39 4.19 2jyeA4 THR 52 HB 0.03 0.13 0.14 -0.04 4.32 4.57 2jyeA4 THR 52 HG23 0.03 -0.04 0.02 -0.04 1.22 1.19 2jyeA4 GLN 53 H 0.00 0.26 -0.48 -0.55 8.47 7.71 2jyeA4 GLN 53 HA 0.02 0.26 0.83 -0.75 4.36 4.72 2jyeA4 GLN 53 HB2 0.00 0.10 0.03 -0.04 2.15 2.24 2jyeA4 GLN 53 HB3 0.01 -0.07 -0.20 -0.04 2.02 1.71 2jyeA4 GLN 53 HG2 -0.05 -0.16 -0.11 -0.04 2.40 2.03 2jyeA4 GLN 53 HG3 -0.09 0.09 -0.31 -0.04 2.39 2.04 2jyeA4 GLN 53 HE21 -0.33 0.00 -0.21 -0.04 6.97 6.40 2jyeA4 GLN 53 HE22 -1.10 0.03 -0.12 -0.04 7.69 6.46 2jyeA4 LYS 54 H -0.01 -0.05 0.20 -0.55 8.42 8.01 2jyeA4 LYS 54 HA -0.00 0.13 0.35 -0.75 4.32 4.04 2jyeA4 LYS 54 HB2 -0.06 0.13 -0.35 -0.04 1.87 1.55 2jyeA4 LYS 54 HB3 -0.05 -0.04 -0.05 -0.04 1.79 1.62 2jyeA4 LYS 54 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.39 2jyeA4 LYS 54 HG3 -0.00 0.01 0.10 -0.04 1.46 1.52 2jyeA4 LYS 54 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 2jyeA4 LYS 54 HD3 -0.00 0.21 0.23 -0.04 1.68 2.07 2jyeA4 LYS 54 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2jyeA4 LYS 54 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 2jyeA4 GLY 55 H 0.01 0.13 0.25 -0.55 8.43 8.27 2jyeA4 GLY 55 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2jyeA4 GLY 55 HA3 0.04 0.12 0.39 -0.51 4.01 4.06 2jyeA4 THR 56 H 0.02 0.11 0.05 -0.55 8.28 7.90 2jyeA4 THR 56 HA 0.04 0.21 0.60 -0.75 4.39 4.49 2jyeA4 THR 56 HB -0.00 -0.07 0.16 -0.04 4.32 4.36 2jyeA4 THR 56 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.10 2jyeA4 CYS 57 H 0.09 0.23 0.15 -0.55 8.50 8.42 2jyeA4 CYS 57 HA 0.11 0.48 0.14 -0.75 4.58 4.55 2jyeA4 CYS 57 HB2 0.13 -0.04 0.06 -0.04 2.97 3.09 2jyeA4 CYS 57 HB3 0.28 -0.03 -0.22 -0.04 2.97 2.96 2jyeA4 GLU 58 H 0.04 0.58 0.23 -0.55 8.60 8.90 2jyeA4 GLU 58 HA -0.19 0.09 0.69 -0.75 4.29 4.13 2jyeA4 GLU 58 HB2 -0.02 0.08 -0.34 -0.04 2.09 1.77 2jyeA4 GLU 58 HB3 -0.07 -0.07 -0.08 -0.04 1.99 1.72 2jyeA4 GLU 58 HG2 0.04 0.19 -0.30 -0.04 2.34 2.24 2jyeA4 GLU 58 HG3 0.03 0.02 -0.59 -0.04 2.34 1.76 2jyeA4 GLN 59 H -0.51 0.09 0.03 -0.55 8.47 7.53 2jyeA4 GLN 59 HA -0.62 0.04 0.18 -0.75 4.36 3.21 2jyeA4 GLN 59 HB2 -0.26 -0.05 0.15 -0.04 2.15 1.96 2jyeA4 GLN 59 HB3 -0.18 0.02 -0.01 -0.04 2.02 1.80 2jyeA4 GLN 59 HG2 -1.02 0.03 -0.04 -0.04 2.40 1.32 2jyeA4 GLN 59 HG3 -0.29 -0.01 0.02 -0.04 2.39 2.08 2jyeA4 GLN 59 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.91 2jyeA4 GLN 59 HE22 0.03 0.00 -0.01 -0.04 7.69 7.68 2jyeA4 LYS 60 H -0.10 0.42 0.22 -0.55 8.42 8.41 2jyeA4 LYS 60 HA -0.02 0.01 0.50 -0.75 4.32 4.06 2jyeA4 LYS 60 HB2 -0.05 0.11 0.06 -0.04 1.87 1.95 2jyeA4 LYS 60 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2jyeA4 LYS 60 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 2jyeA4 LYS 60 HG3 -0.03 -0.04 -0.07 -0.04 1.46 1.28 2jyeA4 LYS 60 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.53 2jyeA4 LYS 60 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 2jyeA4 LYS 60 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2jyeA4 LYS 60 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2jyeA4 LEU 61 H -0.04 0.44 0.31 -0.55 8.37 8.53 2jyeA4 LEU 61 HA 0.01 -0.01 0.30 -0.75 4.35 3.89 2jyeA4 LEU 61 HB2 -0.01 0.13 0.06 -0.04 1.64 1.78 2jyeA4 LEU 61 HB3 0.04 -0.14 0.06 -0.04 1.64 1.56 2jyeA4 LEU 61 HG 0.02 -0.02 0.07 -0.04 1.64 1.67 2jyeA4 LEU 61 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 2jyeA4 LEU 61 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 2jyeA4 ALA 62 H 0.04 0.02 0.05 -0.55 8.40 7.97 2jyeA4 ALA 62 HA 0.04 -0.15 0.19 -0.75 4.34 3.67 2jyeA4 ALA 62 HB3 0.03 0.12 0.05 -0.04 1.41 1.56 2jyeA4 ALA 63 H 0.03 -0.04 -0.06 -0.55 8.40 7.79 2jyeA4 ALA 63 HA 0.03 0.26 0.59 -0.75 4.34 4.47 2jyeA4 ALA 63 HB3 0.02 0.01 -0.00 -0.04 1.41 1.40 2jyeA4 ALA 64 H 0.03 0.03 -0.08 -0.55 8.40 7.84 2jyeA4 ALA 64 HA 0.03 -0.12 0.56 -0.75 4.34 4.05 2jyeA4 ALA 64 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 2jyeA4 LEU 65 H 0.03 -0.11 -0.01 -0.55 8.37 7.74 2jyeA4 LEU 65 HA 0.05 -0.05 0.31 -0.75 4.35 3.90 2jyeA4 LEU 65 HB2 0.05 0.13 -0.42 -0.04 1.64 1.36 2jyeA4 LEU 65 HB3 0.08 0.12 0.03 -0.04 1.64 1.82 2jyeA4 LEU 65 HG 0.04 -0.12 -0.16 -0.04 1.64 1.35 2jyeA4 LEU 65 HD13 0.04 0.03 -0.07 -0.04 0.93 0.89 2jyeA4 LEU 65 HD23 0.09 0.01 0.02 -0.04 0.89 0.97 2jyeA4 GLU 66 H 0.10 0.16 0.10 -0.55 8.60 8.40 2jyeA4 GLU 66 HA 0.11 0.27 0.86 -0.75 4.29 4.77 2jyeA4 GLU 66 HB2 0.13 -0.04 -0.07 -0.04 2.09 2.07 2jyeA4 GLU 66 HB3 0.21 -0.06 0.04 -0.04 1.99 2.14 2jyeA4 GLU 66 HG2 0.11 0.14 0.13 -0.04 2.34 2.67 2jyeA4 GLU 66 HG3 0.13 -0.04 0.00 -0.04 2.34 2.39 2jyeA4 HIS 67 H 0.18 0.05 0.16 -0.55 8.41 8.25 2jyeA4 HIS 67 HA 0.06 0.23 0.84 -0.75 4.63 5.01 2jyeA4 HIS 67 HB2 0.00 -0.04 -0.09 -0.04 3.26 3.09 2jyeA4 HIS 67 HB3 -0.06 0.01 0.06 -0.04 3.20 3.16 2jyeA4 HIS 67 HD2 -0.04 -0.01 0.06 -0.04 6.97 6.94 2jyeA4 HIS 67 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 2jyeA4 HIS 68 H 0.22 -0.13 0.03 -0.55 8.41 7.99 2jyeA4 HIS 68 HA 0.00 0.31 0.92 -0.75 4.63 5.10 2jyeA4 HIS 68 HB2 0.02 -0.09 0.09 -0.04 3.26 3.25 2jyeA4 HIS 68 HB3 -0.12 -0.17 0.23 -0.04 3.20 3.10 2jyeA4 HIS 68 HD2 -0.04 0.13 0.08 -0.04 6.97 7.10 2jyeA4 HIS 68 HE1 -0.03 0.01 0.01 -0.04 7.75 7.69 2jyeA4 HIS 69 H -0.16 0.05 0.13 -0.55 8.41 7.88 2jyeA4 HIS 69 HA -0.37 0.02 0.34 -0.75 4.63 3.87 2jyeA4 HIS 69 HB2 -0.25 0.29 -0.25 -0.04 3.26 3.02 2jyeA4 HIS 69 HB3 -0.87 -0.24 0.22 -0.04 3.20 2.27 2jyeA4 HIS 69 HD2 -0.38 0.01 0.03 -0.04 6.97 6.58 2jyeA4 HIS 69 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.62 2jyeA4 HIS 70 H -0.60 0.07 0.16 -0.55 8.41 7.50 2jyeA4 HIS 70 HA -0.04 0.23 0.77 -0.75 4.63 4.83 2jyeA4 HIS 70 HB2 -0.03 0.02 0.09 -0.04 3.26 3.30 2jyeA4 HIS 70 HB3 -0.05 0.01 0.05 -0.04 3.20 3.17 2jyeA4 HIS 70 HD2 -0.03 0.02 0.00 -0.04 6.97 6.91 2jyeA4 HIS 70 HE1 -0.02 0.02 -0.00 -0.04 7.75 7.70 2jyeA4 HIS 71 H -0.26 -0.03 -0.02 -0.55 8.41 7.55 2jyeA4 HIS 71 HA 0.01 0.21 0.87 -0.75 4.63 4.96 2jyeA4 HIS 71 HB2 -0.35 -0.01 0.07 -0.04 3.26 2.93 2jyeA4 HIS 71 HB3 -0.05 -0.00 -0.03 -0.04 3.20 3.07 2jyeA4 HIS 71 HD2 0.04 0.02 -0.04 -0.04 6.97 6.95 2jyeA4 HIS 71 HE1 -0.36 -0.08 -0.12 -0.04 7.75 7.14 2jyeA4 HIS 72 H -0.16 0.08 0.02 -0.55 8.41 7.80 2jyeA4 HIS 72 HA 0.05 0.18 0.18 -0.75 4.63 4.29 2jyeA4 HIS 72 HB2 0.01 0.04 0.06 -0.04 3.26 3.34 2jyeA4 HIS 72 HB3 0.03 0.03 0.05 -0.04 3.20 3.27 2jyeA4 HIS 72 HD2 0.02 0.02 0.05 -0.04 6.97 7.01 2jyeA4 HIS 72 HE1 -0.07 0.06 0.01 -0.04 7.75 7.71