============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 24 1.040 5.792 -12.334 -8.372 -99.200 -91.000 TRP6 24 1.020 5.178 -10.023 -8.190 -99.200 -91.000 HIS 42 0.900 -3.918 -5.815 5.868 -99.200 -91.000 HIS 46 0.900 1.569 1.963 11.062 -99.200 -91.000 PHE 50 1.000 5.511 0.949 9.416 -99.200 -91.000 HIS 56 0.900 -0.204 -6.078 5.648 -99.200 -91.000 HIS 57 0.900 2.553 -9.041 -0.822 -99.200 -91.000 PHE 75 1.000 -10.295 -4.613 4.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imtA29 ALA 1 HA 0.02 -0.03 -0.22 -0.75 4.34 3.35 1imtA29 ALA 1 HB3 0.01 -0.02 0.02 -0.04 1.41 1.39 1imtA29 VAL 2 H 0.01 0.76 0.20 -0.55 8.24 8.66 1imtA29 VAL 2 HA 0.01 -0.02 0.57 -0.75 4.13 3.94 1imtA29 VAL 2 HB 0.01 0.13 0.25 -0.04 2.12 2.47 1imtA29 VAL 2 HG13 0.01 -0.04 -0.02 -0.04 0.97 0.87 1imtA29 VAL 2 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 1imtA29 ILE 3 H 0.01 0.11 0.13 -0.55 8.25 7.95 1imtA29 ILE 3 HA 0.01 0.18 0.29 -0.75 4.18 3.91 1imtA29 ILE 3 HB 0.01 -0.05 0.21 -0.04 1.89 2.02 1imtA29 ILE 3 HG12 0.01 -0.00 0.13 -0.04 1.49 1.58 1imtA29 ILE 3 HG13 0.01 -0.05 0.06 -0.04 1.21 1.19 1imtA29 ILE 3 HG23 0.01 -0.01 0.07 -0.04 0.93 0.95 1imtA29 ILE 3 HD13 0.01 0.03 -0.11 -0.04 0.88 0.77 1imtA29 THR 4 H 0.01 0.69 -0.39 -0.55 8.28 8.05 1imtA29 THR 4 HA 0.01 0.03 0.55 -0.75 4.39 4.22 1imtA29 THR 4 HB 0.01 -0.02 -0.04 -0.04 4.32 4.23 1imtA29 THR 4 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 1imtA29 GLY 5 H 0.01 0.56 -0.18 -0.55 8.43 8.28 1imtA29 GLY 5 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 1imtA29 GLY 5 HA3 0.02 -0.02 0.30 -0.51 4.01 3.80 1imtA29 ALA 6 H 0.02 0.05 -0.05 -0.55 8.40 7.88 1imtA29 ALA 6 HA 0.04 0.16 0.83 -0.75 4.34 4.62 1imtA29 ALA 6 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 1imtA29 CYS 7 H 0.03 0.74 0.35 -0.55 8.50 9.08 1imtA29 CYS 7 HA 0.02 0.08 0.72 -0.75 4.58 4.65 1imtA29 CYS 7 HB2 0.02 -0.13 -0.06 -0.04 2.97 2.76 1imtA29 CYS 7 HB3 0.02 0.25 -0.31 -0.04 2.97 2.90 1imtA29 GLU 8 H 0.01 -0.00 0.17 -0.55 8.60 8.23 1imtA29 GLU 8 HA 0.01 0.22 0.78 -0.75 4.29 4.54 1imtA29 GLU 8 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.09 1imtA29 GLU 8 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 1imtA29 GLU 8 HG2 0.00 0.09 -0.02 -0.04 2.34 2.37 1imtA29 GLU 8 HG3 0.01 -0.04 -0.24 -0.04 2.34 2.02 1imtA29 ARG 9 H 0.01 0.04 0.22 -0.55 8.46 8.17 1imtA29 ARG 9 HA 0.02 0.32 0.83 -0.75 4.34 4.76 1imtA29 ARG 9 HB2 -0.02 -0.08 0.03 -0.04 1.90 1.80 1imtA29 ARG 9 HB3 -0.02 0.01 0.19 -0.04 1.80 1.94 1imtA29 ARG 9 HG2 -0.07 -0.02 -0.01 -0.04 1.67 1.53 1imtA29 ARG 9 HG3 -0.02 0.32 -0.13 -0.04 1.67 1.79 1imtA29 ARG 9 HD2 -0.02 -0.20 -0.23 -0.04 3.22 2.74 1imtA29 ARG 9 HD3 -0.04 0.00 -0.09 -0.04 3.22 3.06 1imtA29 ASP 10 H 0.04 0.33 0.26 -0.55 8.40 8.48 1imtA29 ASP 10 HA 0.03 0.08 0.30 -0.75 4.63 4.29 1imtA29 ASP 10 HB2 0.03 -0.06 0.15 -0.04 2.71 2.80 1imtA29 ASP 10 HB3 0.04 0.17 0.10 -0.04 2.70 2.97 1imtA29 LEU 11 H 0.01 0.08 -0.20 -0.55 8.37 7.71 1imtA29 LEU 11 HA 0.01 0.05 0.31 -0.75 4.35 3.96 1imtA29 LEU 11 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.62 1imtA29 LEU 11 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.56 1imtA29 LEU 11 HG -0.01 -0.00 -0.03 -0.04 1.64 1.56 1imtA29 LEU 11 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.69 1imtA29 LEU 11 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1imtA29 GLN 12 H 0.01 0.31 -0.36 -0.55 8.47 7.89 1imtA29 GLN 12 HA 0.00 0.02 0.33 -0.75 4.36 3.96 1imtA29 GLN 12 HB2 0.01 0.08 0.08 -0.04 2.15 2.28 1imtA29 GLN 12 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1imtA29 GLN 12 HG2 0.00 0.03 0.05 -0.04 2.40 2.44 1imtA29 GLN 12 HG3 0.00 -0.10 0.07 -0.04 2.39 2.32 1imtA29 GLN 12 HE21 0.01 0.09 0.07 -0.04 6.97 7.10 1imtA29 GLN 12 HE22 0.01 -0.01 0.06 -0.04 7.69 7.70 1imtA29 CYS 13 H 0.01 0.42 -0.30 -0.55 8.50 8.09 1imtA29 CYS 13 HA 0.01 0.11 0.89 -0.75 4.58 4.84 1imtA29 CYS 13 HB2 0.02 -0.08 -0.01 -0.04 2.97 2.86 1imtA29 CYS 13 HB3 0.02 0.07 -0.11 -0.04 2.97 2.91 1imtA29 GLY 14 H 0.02 0.40 0.12 -0.55 8.43 8.42 1imtA29 GLY 14 HA2 0.02 -0.12 0.21 -0.51 4.01 3.60 1imtA29 GLY 14 HA3 0.01 0.16 0.53 -0.51 4.01 4.20 1imtA29 LYS 15 H 0.02 0.05 0.14 -0.55 8.42 8.07 1imtA29 LYS 15 HA 0.02 -0.05 0.41 -0.75 4.32 3.95 1imtA29 LYS 15 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 1imtA29 LYS 15 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1imtA29 LYS 15 HG2 0.01 -0.03 0.12 -0.04 1.46 1.52 1imtA29 LYS 15 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 1imtA29 LYS 15 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1imtA29 LYS 15 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 1imtA29 LYS 15 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1imtA29 LYS 15 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1imtA29 GLY 16 H 0.02 0.12 0.20 -0.55 8.43 8.22 1imtA29 GLY 16 HA2 0.02 -0.07 0.39 -0.51 4.01 3.83 1imtA29 GLY 16 HA3 0.02 0.21 0.71 -0.51 4.01 4.43 1imtA29 THR 17 H 0.02 0.62 0.14 -0.55 8.28 8.52 1imtA29 THR 17 HA 0.03 0.09 0.77 -0.75 4.39 4.52 1imtA29 THR 17 HB 0.03 0.00 -0.30 -0.04 4.32 4.01 1imtA29 THR 17 HG23 0.02 -0.01 -0.42 -0.04 1.22 0.78 1imtA29 CYS 18 H 0.04 0.89 0.24 -0.55 8.50 9.11 1imtA29 CYS 18 HA 0.04 -0.04 0.53 -0.75 4.58 4.36 1imtA29 CYS 18 HB2 0.05 -0.06 0.14 -0.04 2.97 3.06 1imtA29 CYS 18 HB3 0.04 0.01 -0.15 -0.04 2.97 2.82 1imtA29 CYS 19 H 0.05 0.01 0.09 -0.55 8.50 8.10 1imtA29 CYS 19 HA 0.04 0.17 0.37 -0.75 4.58 4.40 1imtA29 CYS 19 HB2 0.03 -0.02 -0.53 -0.04 2.97 2.40 1imtA29 CYS 19 HB3 0.04 -0.08 -0.04 -0.04 2.97 2.85 1imtA29 ALA 20 H 0.05 0.65 0.31 -0.55 8.40 8.86 1imtA29 ALA 20 HA -0.00 0.18 0.81 -0.75 4.34 4.57 1imtA29 ALA 20 HB3 0.04 -0.03 -0.13 -0.04 1.41 1.26 1imtA29 VAL 21 H -0.13 0.59 0.26 -0.55 8.24 8.41 1imtA29 VAL 21 HA -0.04 0.13 0.45 -0.75 4.13 3.92 1imtA29 VAL 21 HB -0.77 -0.17 -0.32 -0.04 2.12 0.82 1imtA29 VAL 21 HG13 -0.13 0.03 -0.15 -0.04 0.97 0.67 1imtA29 VAL 21 HG23 -0.22 0.07 -0.00 -0.04 0.95 0.76 1imtA29 SER 22 H 0.06 0.68 0.28 -0.55 8.46 8.94 1imtA29 SER 22 HA 0.21 0.09 0.73 -0.75 4.49 4.77 1imtA29 SER 22 HB2 0.15 0.22 0.16 -0.04 3.95 4.44 1imtA29 SER 22 HB3 0.35 -0.14 -0.01 -0.04 3.93 4.09 1imtA29 LEU 23 H -0.40 0.26 0.09 -0.55 8.37 7.77 1imtA29 LEU 23 HA -0.62 0.06 0.19 -0.75 4.35 3.22 1imtA29 LEU 23 HB2 -2.59 -0.01 0.09 -0.04 1.64 -0.92 1imtA29 LEU 23 HB3 -1.43 0.02 0.00 -0.04 1.64 0.20 1imtA29 LEU 23 HG -1.37 -0.01 0.01 -0.04 1.64 0.23 1imtA29 LEU 23 HD13 -0.26 0.03 0.05 -0.04 0.93 0.70 1imtA29 LEU 23 HD23 -0.44 0.00 0.01 -0.04 0.89 0.42 1imtA29 TRP 24 H -0.15 0.03 -0.54 -0.55 7.97 6.76 1imtA29 TRP 24 HA 0.01 0.15 0.60 -0.75 4.62 4.62 1imtA29 TRP 24 HB2 0.02 0.01 -0.02 -0.04 3.23 3.19 1imtA29 TRP 24 HB3 0.01 0.01 0.05 -0.04 3.23 3.26 1imtA29 TRP 24 HD1 -0.00 0.02 -0.04 -0.04 7.22 7.16 1imtA29 TRP 24 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.11 1imtA29 TRP 24 HE3 0.02 0.03 -0.06 -0.04 7.59 7.54 1imtA29 TRP 24 HZ2 -0.02 0.03 -0.02 -0.04 7.44 7.39 1imtA29 TRP 24 HZ3 0.03 0.07 0.02 -0.04 7.13 7.21 1imtA29 TRP 24 HH2 0.00 0.06 0.01 -0.04 7.19 7.22 1imtA29 ILE 25 H 0.10 0.44 -0.19 -0.55 8.25 8.06 1imtA29 ILE 25 HA 0.05 0.05 0.45 -0.75 4.18 3.98 1imtA29 ILE 25 HB 0.11 0.18 -0.08 -0.04 1.89 2.06 1imtA29 ILE 25 HG12 0.04 -0.23 -0.04 -0.04 1.49 1.23 1imtA29 ILE 25 HG13 0.05 0.07 0.14 -0.04 1.21 1.42 1imtA29 ILE 25 HG23 0.11 -0.04 0.02 -0.04 0.93 0.98 1imtA29 ILE 25 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 1imtA29 LYS 26 H 0.02 0.17 0.07 -0.55 8.42 8.13 1imtA29 LYS 26 HA 0.01 0.12 0.32 -0.75 4.32 4.01 1imtA29 LYS 26 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.85 1imtA29 LYS 26 HB3 -0.02 0.05 0.01 -0.04 1.79 1.78 1imtA29 LYS 26 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1imtA29 LYS 26 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 1imtA29 LYS 26 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 1imtA29 LYS 26 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1imtA29 LYS 26 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1imtA29 LYS 26 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1imtA29 SER 27 H 0.02 -0.03 -0.44 -0.55 8.46 7.47 1imtA29 SER 27 HA 0.01 0.05 0.39 -0.75 4.49 4.18 1imtA29 SER 27 HB2 0.02 0.01 0.03 -0.04 3.95 3.97 1imtA29 SER 27 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 1imtA29 VAL 28 H 0.05 0.42 -0.17 -0.55 8.24 7.98 1imtA29 VAL 28 HA 0.04 0.13 0.79 -0.75 4.13 4.33 1imtA29 VAL 28 HB 0.09 0.01 0.09 -0.04 2.12 2.27 1imtA29 VAL 28 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.92 1imtA29 VAL 28 HG23 0.05 -0.03 -0.07 -0.04 0.95 0.86 1imtA29 ARG 29 H 0.04 0.29 0.27 -0.55 8.46 8.51 1imtA29 ARG 29 HA 0.05 0.10 0.86 -0.75 4.34 4.60 1imtA29 ARG 29 HB2 0.02 0.08 -0.11 -0.04 1.90 1.86 1imtA29 ARG 29 HB3 0.02 0.07 -0.31 -0.04 1.80 1.54 1imtA29 ARG 29 HG2 -0.01 0.07 -0.38 -0.04 1.67 1.32 1imtA29 ARG 29 HG3 0.01 -0.01 -0.22 -0.04 1.67 1.40 1imtA29 ARG 29 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1imtA29 ARG 29 HD3 0.01 0.06 0.01 -0.04 3.22 3.26 1imtA29 VAL 30 H 0.07 0.83 0.23 -0.55 8.24 8.82 1imtA29 VAL 30 HA 0.06 0.19 1.02 -0.75 4.13 4.64 1imtA29 VAL 30 HB 0.08 0.08 -0.05 -0.04 2.12 2.19 1imtA29 VAL 30 HG13 0.10 -0.04 -0.26 -0.04 0.97 0.72 1imtA29 VAL 30 HG23 0.16 -0.01 -0.12 -0.04 0.95 0.93 1imtA29 CYS 31 H 0.04 0.76 0.20 -0.55 8.50 8.96 1imtA29 CYS 31 HA 0.04 0.04 0.35 -0.75 4.58 4.26 1imtA29 CYS 31 HB2 0.03 0.00 -0.05 -0.04 2.97 2.91 1imtA29 CYS 31 HB3 0.03 -0.01 -0.18 -0.04 2.97 2.77 1imtA29 THR 32 H 0.05 0.66 0.49 -0.55 8.28 8.94 1imtA29 THR 32 HA 0.06 0.09 0.68 -0.75 4.39 4.46 1imtA29 THR 32 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 1imtA29 THR 32 HG23 0.07 0.04 0.04 -0.04 1.22 1.33 1imtA29 PRO 33 HA 0.03 0.17 0.58 -0.51 4.44 4.71 1imtA29 PRO 33 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1imtA29 PRO 33 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1imtA29 PRO 33 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 1imtA29 PRO 33 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1imtA29 PRO 33 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 1imtA29 PRO 33 HD3 0.04 0.21 0.22 -0.04 3.65 4.08 1imtA29 VAL 34 H 0.02 0.46 0.17 -0.55 8.24 8.34 1imtA29 VAL 34 HA 0.03 0.09 0.43 -0.75 4.13 3.92 1imtA29 VAL 34 HB 0.02 0.03 -0.26 -0.04 2.12 1.87 1imtA29 VAL 34 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 1imtA29 VAL 34 HG23 0.02 -0.00 -0.00 -0.04 0.95 0.92 1imtA29 GLY 35 H 0.02 0.69 0.00 -0.55 8.43 8.60 1imtA29 GLY 35 HA2 0.03 0.06 0.26 -0.51 4.01 3.85 1imtA29 GLY 35 HA3 0.02 0.00 0.16 -0.51 4.01 3.68 1imtA29 THR 36 H 0.02 0.22 0.22 -0.55 8.28 8.20 1imtA29 THR 36 HA 0.02 0.10 0.70 -0.75 4.39 4.46 1imtA29 THR 36 HB 0.02 0.01 0.00 -0.04 4.32 4.31 1imtA29 THR 36 HG23 0.01 0.01 0.06 -0.04 1.22 1.27 1imtA29 SER 37 H 0.01 0.12 0.10 -0.55 8.46 8.14 1imtA29 SER 37 HA 0.01 0.15 0.36 -0.75 4.49 4.26 1imtA29 SER 37 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1imtA29 SER 37 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1imtA29 GLY 38 H 0.02 0.76 0.40 -0.55 8.43 9.06 1imtA29 GLY 38 HA2 0.01 -0.04 0.33 -0.51 4.01 3.81 1imtA29 GLY 38 HA3 0.01 0.10 0.67 -0.51 4.01 4.29 1imtA29 GLU 39 H 0.02 0.60 -0.00 -0.55 8.60 8.67 1imtA29 GLU 39 HA 0.03 0.03 0.46 -0.75 4.29 4.05 1imtA29 GLU 39 HB2 0.03 -0.13 0.19 -0.04 2.09 2.14 1imtA29 GLU 39 HB3 0.03 0.11 0.10 -0.04 1.99 2.19 1imtA29 GLU 39 HG2 0.02 0.06 -0.05 -0.04 2.34 2.33 1imtA29 GLU 39 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 1imtA29 ASP 40 H 0.04 0.07 0.21 -0.55 8.40 8.17 1imtA29 ASP 40 HA 0.04 0.13 0.57 -0.75 4.63 4.61 1imtA29 ASP 40 HB2 0.04 -0.00 0.16 -0.04 2.71 2.86 1imtA29 ASP 40 HB3 0.05 -0.03 0.09 -0.04 2.70 2.76 1imtA29 CYS 41 H 0.07 0.73 0.32 -0.55 8.50 9.07 1imtA29 CYS 41 HA 0.02 0.18 0.60 -0.75 4.58 4.63 1imtA29 CYS 41 HB2 0.03 0.03 -0.48 -0.04 2.97 2.51 1imtA29 CYS 41 HB3 0.05 -0.07 -0.50 -0.04 2.97 2.41 1imtA29 HIS 42 H -0.05 0.31 -0.09 -0.55 8.41 8.04 1imtA29 HIS 42 HA -0.33 0.18 0.49 -0.75 4.63 4.22 1imtA29 HIS 42 HB2 -0.23 0.08 -0.11 -0.04 3.26 2.96 1imtA29 HIS 42 HB3 -0.47 -0.01 -0.04 -0.04 3.20 2.63 1imtA29 HIS 42 HD2 -0.13 0.04 0.01 -0.04 6.97 6.84 1imtA29 HIS 42 HE1 -0.20 0.04 -0.03 -0.04 7.75 7.50 1imtA29 PRO 43 HA -0.25 0.11 0.32 -0.51 4.44 4.11 1imtA29 PRO 43 HB2 -0.28 0.05 0.01 -0.04 2.28 2.03 1imtA29 PRO 43 HB3 -0.47 0.10 0.06 -0.04 2.02 1.67 1imtA29 PRO 43 HG2 -0.52 0.03 0.01 -0.04 2.03 1.51 1imtA29 PRO 43 HG3 -1.20 0.06 0.01 -0.04 2.03 0.85 1imtA29 PRO 43 HD2 -1.41 0.12 0.13 -0.04 3.68 2.48 1imtA29 PRO 43 HD3 -1.97 0.14 -0.02 -0.04 3.65 1.77 1imtA29 ALA 44 H 0.38 0.07 -0.51 -0.55 8.40 7.79 1imtA29 ALA 44 HA -0.16 0.16 0.60 -0.75 4.34 4.19 1imtA29 ALA 44 HB3 -0.09 0.02 0.02 -0.04 1.41 1.32 1imtA29 SER 45 H -0.15 0.49 -0.40 -0.55 8.46 7.85 1imtA29 SER 45 HA -0.00 0.01 0.36 -0.75 4.49 4.10 1imtA29 SER 45 HB2 -0.06 -0.00 -0.17 -0.04 3.95 3.67 1imtA29 SER 45 HB3 -0.03 0.15 -0.07 -0.04 3.93 3.94 1imtA29 HIS 46 H -0.15 -0.03 -0.68 -0.55 8.41 7.00 1imtA29 HIS 46 HA -0.16 -0.02 0.22 -0.75 4.63 3.91 1imtA29 HIS 46 HB2 -0.65 0.07 -0.34 -0.04 3.26 2.30 1imtA29 HIS 46 HB3 -0.88 0.11 0.07 -0.04 3.20 2.46 1imtA29 HIS 46 HD2 -0.27 0.03 -0.04 -0.04 6.97 6.65 1imtA29 HIS 46 HE1 0.09 0.00 0.01 -0.04 7.75 7.81 1imtA29 LYS 47 H 0.70 0.02 0.07 -0.55 8.42 8.65 1imtA29 LYS 47 HA 0.08 0.09 0.27 -0.75 4.32 4.00 1imtA29 LYS 47 HB2 0.10 0.01 0.13 -0.04 1.87 2.07 1imtA29 LYS 47 HB3 0.13 -0.02 0.09 -0.04 1.79 1.95 1imtA29 LYS 47 HG2 0.19 -0.00 -0.00 -0.04 1.46 1.61 1imtA29 LYS 47 HG3 0.44 -0.07 0.00 -0.04 1.46 1.78 1imtA29 LYS 47 HD2 0.17 0.01 -0.63 -0.04 1.69 1.20 1imtA29 LYS 47 HD3 0.10 0.07 -0.20 -0.04 1.68 1.61 1imtA29 LYS 47 HE2 0.09 -0.04 -0.04 -0.04 2.99 2.97 1imtA29 LYS 47 HE3 0.10 -0.09 -0.04 -0.04 2.99 2.91 1imtA29 ILE 48 H 0.08 0.21 0.12 -0.55 8.25 8.11 1imtA29 ILE 48 HA 0.10 0.01 0.75 -0.75 4.18 4.29 1imtA29 ILE 48 HB 0.04 -0.01 0.05 -0.04 1.89 1.93 1imtA29 ILE 48 HG12 0.05 0.16 -0.25 -0.04 1.49 1.42 1imtA29 ILE 48 HG13 0.04 -0.07 -0.17 -0.04 1.21 0.97 1imtA29 ILE 48 HG23 0.04 -0.01 0.00 -0.04 0.93 0.93 1imtA29 ILE 48 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 1imtA29 PRO 49 HA 0.06 0.05 0.39 -0.51 4.44 4.44 1imtA29 PRO 49 HB2 0.01 -0.02 -0.06 -0.04 2.28 2.16 1imtA29 PRO 49 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1imtA29 PRO 49 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1imtA29 PRO 49 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1imtA29 PRO 49 HD2 0.03 0.13 0.41 -0.04 3.68 4.21 1imtA29 PRO 49 HD3 0.02 0.09 0.17 -0.04 3.65 3.89 1imtA29 PHE 50 H 0.14 0.10 0.17 -0.55 8.34 8.19 1imtA29 PHE 50 HA -0.09 0.12 0.74 -0.75 4.62 4.63 1imtA29 PHE 50 HB2 -0.03 0.36 0.03 -0.04 3.15 3.48 1imtA29 PHE 50 HB3 -0.04 -0.04 0.24 -0.04 3.06 3.18 1imtA29 PHE 50 HD2 -0.27 0.04 -0.20 -0.04 7.28 6.81 1imtA29 PHE 50 HE2 -0.48 0.03 -0.33 -0.04 7.38 6.56 1imtA29 PHE 50 HZ -0.13 -0.00 -0.12 -0.04 7.32 7.02 1imtA29 SER 51 H -0.35 0.25 0.01 -0.55 8.46 7.82 1imtA29 SER 51 HA -0.22 0.03 0.45 -0.75 4.49 3.99 1imtA29 SER 51 HB2 -0.28 0.01 0.19 -0.04 3.95 3.83 1imtA29 SER 51 HB3 -0.18 0.01 0.14 -0.04 3.93 3.86 1imtA29 GLY 52 H -0.42 0.77 0.04 -0.55 8.43 8.28 1imtA29 GLY 52 HA2 -0.21 0.04 0.34 -0.51 4.01 3.66 1imtA29 GLY 52 HA3 -0.53 0.04 0.26 -0.51 4.01 3.28 1imtA29 GLN 53 H 0.05 0.12 0.10 -0.55 8.47 8.20 1imtA29 GLN 53 HA 0.08 0.22 0.78 -0.75 4.36 4.68 1imtA29 GLN 53 HB2 0.02 -0.05 0.11 -0.04 2.15 2.19 1imtA29 GLN 53 HB3 0.00 0.12 0.00 -0.04 2.02 2.10 1imtA29 GLN 53 HG2 -0.01 -0.08 0.05 -0.04 2.40 2.32 1imtA29 GLN 53 HG3 -0.01 0.03 0.01 -0.04 2.39 2.38 1imtA29 GLN 53 HE21 0.01 0.01 0.05 -0.04 6.97 6.99 1imtA29 GLN 53 HE22 0.00 0.42 0.07 -0.04 7.69 8.15 1imtA29 ARG 54 H 0.12 0.28 0.25 -0.55 8.46 8.56 1imtA29 ARG 54 HA -0.15 0.04 0.59 -0.75 4.34 4.07 1imtA29 ARG 54 HB2 -0.01 0.06 0.32 -0.04 1.90 2.22 1imtA29 ARG 54 HB3 -0.06 0.06 0.17 -0.04 1.80 1.93 1imtA29 ARG 54 HG2 -0.14 0.09 0.14 -0.04 1.67 1.72 1imtA29 ARG 54 HG3 0.19 -0.06 0.22 -0.04 1.67 1.98 1imtA29 ARG 54 HD2 0.04 0.12 -0.05 -0.04 3.22 3.30 1imtA29 ARG 54 HD3 0.00 0.12 0.08 -0.04 3.22 3.38 1imtA29 MET 55 H -0.25 0.17 0.16 -0.55 8.47 8.01 1imtA29 MET 55 HA -0.26 0.11 0.32 -0.75 4.52 3.93 1imtA29 MET 55 HB2 -0.52 -0.02 0.15 -0.04 2.15 1.72 1imtA29 MET 55 HB3 -0.33 -0.04 0.19 -0.04 2.03 1.81 1imtA29 MET 55 HG2 -0.11 0.01 -0.02 -0.04 2.63 2.47 1imtA29 MET 55 HG3 -0.10 0.13 0.12 -0.04 2.56 2.67 1imtA29 MET 55 HE3 -0.07 -0.01 0.04 -0.04 2.10 2.02 1imtA29 HIS 56 H -0.25 0.59 -0.65 -0.55 8.41 7.56 1imtA29 HIS 56 HA -0.27 0.10 0.65 -0.75 4.63 4.36 1imtA29 HIS 56 HB2 -0.16 0.15 -0.09 -0.04 3.26 3.12 1imtA29 HIS 56 HB3 -0.09 -0.11 0.06 -0.04 3.20 3.01 1imtA29 HIS 56 HD2 -0.29 0.09 -0.31 -0.04 6.97 6.41 1imtA29 HIS 56 HE1 -0.50 -0.02 -0.06 -0.04 7.75 7.13 1imtA29 HIS 57 H -0.01 0.14 0.11 -0.55 8.41 8.10 1imtA29 HIS 57 HA 0.00 0.21 0.62 -0.75 4.63 4.71 1imtA29 HIS 57 HB2 -0.01 -0.02 -0.01 -0.04 3.26 3.17 1imtA29 HIS 57 HB3 -0.04 0.06 0.12 -0.04 3.20 3.30 1imtA29 HIS 57 HD2 -0.14 0.05 -0.63 -0.04 6.97 6.20 1imtA29 HIS 57 HE1 -0.08 0.03 -0.07 -0.04 7.75 7.58 1imtA29 THR 58 H 0.10 -0.07 -0.26 -0.55 8.28 7.50 1imtA29 THR 58 HA 0.07 0.18 0.58 -0.75 4.39 4.46 1imtA29 THR 58 HB 0.04 0.09 -0.12 -0.04 4.32 4.28 1imtA29 THR 58 HG23 0.10 0.00 -0.31 -0.04 1.22 0.97 1imtA29 CYS 59 H 0.04 0.23 0.14 -0.55 8.50 8.35 1imtA29 CYS 59 HA 0.02 0.19 0.72 -0.75 4.58 4.75 1imtA29 CYS 59 HB2 0.03 0.10 0.00 -0.04 2.97 3.06 1imtA29 CYS 59 HB3 0.03 0.01 -0.04 -0.04 2.97 2.92 1imtA29 PRO 60 HA -0.02 -0.01 0.41 -0.51 4.44 4.31 1imtA29 PRO 60 HB2 0.01 0.08 -0.12 -0.04 2.28 2.21 1imtA29 PRO 60 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1imtA29 PRO 60 HG2 0.01 0.04 -0.06 -0.04 2.03 1.99 1imtA29 PRO 60 HG3 -0.02 0.03 -0.10 -0.04 2.03 1.90 1imtA29 PRO 60 HD2 0.02 0.04 0.08 -0.04 3.68 3.78 1imtA29 PRO 60 HD3 0.00 0.22 0.07 -0.04 3.65 3.90 1imtA29 CYS 61 H -0.00 0.06 0.01 -0.55 8.50 8.02 1imtA29 CYS 61 HA 0.01 -0.01 0.34 -0.75 4.58 4.17 1imtA29 CYS 61 HB2 0.01 0.21 -0.35 -0.04 2.97 2.79 1imtA29 CYS 61 HB3 0.01 -0.02 -0.29 -0.04 2.97 2.63 1imtA29 ALA 62 H 0.01 0.64 0.06 -0.55 8.40 8.57 1imtA29 ALA 62 HA 0.01 0.07 0.42 -0.75 4.34 4.10 1imtA29 ALA 62 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1imtA29 PRO 63 HA 0.01 0.11 0.20 -0.51 4.44 4.25 1imtA29 PRO 63 HB2 0.01 -0.03 0.02 -0.04 2.28 2.24 1imtA29 PRO 63 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1imtA29 PRO 63 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1imtA29 PRO 63 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1imtA29 PRO 63 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 1imtA29 PRO 63 HD3 0.01 0.21 0.23 -0.04 3.65 4.06 1imtA29 ASN 64 H 0.01 0.03 -0.35 -0.55 8.53 7.68 1imtA29 ASN 64 HA 0.01 0.03 0.51 -0.75 4.76 4.55 1imtA29 ASN 64 HB2 0.01 -0.04 0.06 -0.04 2.88 2.86 1imtA29 ASN 64 HB3 0.01 -0.02 0.05 -0.04 2.79 2.79 1imtA29 ASN 64 HD21 0.01 -0.06 -0.14 -0.04 7.03 6.80 1imtA29 ASN 64 HD22 0.01 0.51 -0.05 -0.04 7.74 8.16 1imtA29 LEU 65 H 0.01 0.56 -0.06 -0.55 8.37 8.34 1imtA29 LEU 65 HA 0.01 0.05 0.32 -0.75 4.35 3.98 1imtA29 LEU 65 HB2 0.01 0.03 -0.14 -0.04 1.64 1.50 1imtA29 LEU 65 HB3 0.01 0.04 -0.30 -0.04 1.64 1.35 1imtA29 LEU 65 HG 0.01 -0.06 -0.10 -0.04 1.64 1.45 1imtA29 LEU 65 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1imtA29 LEU 65 HD23 0.01 -0.04 -0.38 -0.04 0.89 0.44 1imtA29 ALA 66 H 0.01 0.69 0.17 -0.55 8.40 8.72 1imtA29 ALA 66 HA 0.01 0.13 0.66 -0.75 4.34 4.38 1imtA29 ALA 66 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1imtA29 CYS 67 H 0.01 0.20 0.06 -0.55 8.50 8.22 1imtA29 CYS 67 HA 0.04 0.14 0.42 -0.75 4.58 4.42 1imtA29 CYS 67 HB2 -0.02 -0.02 -0.00 -0.04 2.97 2.89 1imtA29 CYS 67 HB3 -0.04 0.01 0.14 -0.04 2.97 3.03 1imtA29 VAL 68 H 0.10 0.80 0.36 -0.55 8.24 8.95 1imtA29 VAL 68 HA 0.25 0.09 0.80 -0.75 4.13 4.52 1imtA29 VAL 68 HB 0.06 0.00 -0.35 -0.04 2.12 1.79 1imtA29 VAL 68 HG13 0.02 0.06 -0.08 -0.04 0.97 0.92 1imtA29 VAL 68 HG23 0.02 0.04 0.03 -0.04 0.95 1.00 1imtA29 GLN 69 H -0.05 0.12 0.12 -0.55 8.47 8.11 1imtA29 GLN 69 HA -0.47 0.11 0.47 -0.75 4.36 3.71 1imtA29 GLN 69 HB2 -0.19 0.00 0.09 -0.04 2.15 2.02 1imtA29 GLN 69 HB3 -0.26 0.03 -0.16 -0.04 2.02 1.58 1imtA29 GLN 69 HG2 -0.91 -0.02 0.00 -0.04 2.40 1.43 1imtA29 GLN 69 HG3 -0.33 0.01 -0.01 -0.04 2.39 2.02 1imtA29 GLN 69 HE21 -3.45 0.02 -0.24 -0.04 6.97 3.26 1imtA29 GLN 69 HE22 -0.88 -0.15 -0.16 -0.04 7.69 6.46 1imtA29 THR 70 H -0.16 0.71 0.47 -0.55 8.28 8.75 1imtA29 THR 70 HA -0.05 0.11 0.78 -0.75 4.39 4.48 1imtA29 THR 70 HB -0.04 -0.04 0.03 -0.04 4.32 4.23 1imtA29 THR 70 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.12 1imtA29 SER 71 H -0.13 0.32 0.30 -0.55 8.46 8.40 1imtA29 SER 71 HA -0.08 0.13 0.41 -0.75 4.49 4.19 1imtA29 SER 71 HB2 -0.06 -0.01 -0.04 -0.04 3.95 3.80 1imtA29 SER 71 HB3 -0.05 0.02 0.12 -0.04 3.93 3.98 1imtA29 PRO 72 HA -0.13 -0.02 0.35 -0.51 4.44 4.14 1imtA29 PRO 72 HB2 -0.05 0.05 0.12 -0.04 2.28 2.35 1imtA29 PRO 72 HB3 -0.06 0.04 0.08 -0.04 2.02 2.04 1imtA29 PRO 72 HG2 -0.04 0.06 0.08 -0.04 2.03 2.09 1imtA29 PRO 72 HG3 -0.06 0.04 0.08 -0.04 2.03 2.05 1imtA29 PRO 72 HD2 -0.05 0.13 0.18 -0.04 3.68 3.90 1imtA29 PRO 72 HD3 -0.06 0.15 0.18 -0.04 3.65 3.88 1imtA29 LYS 73 H -0.21 0.10 0.22 -0.55 8.42 7.97 1imtA29 LYS 73 HA -0.17 -0.02 0.32 -0.75 4.32 3.69 1imtA29 LYS 73 HB2 -0.01 -0.00 0.20 -0.04 1.87 2.03 1imtA29 LYS 73 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 1imtA29 LYS 73 HG2 -0.04 -0.02 -0.37 -0.04 1.46 0.99 1imtA29 LYS 73 HG3 -0.03 0.10 0.07 -0.04 1.46 1.56 1imtA29 LYS 73 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1imtA29 LYS 73 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 1imtA29 LYS 73 HE2 0.01 -0.00 0.00 -0.04 2.99 2.95 1imtA29 LYS 73 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1imtA29 LYS 74 H -0.24 0.50 -0.20 -0.55 8.42 7.92 1imtA29 LYS 74 HA -0.03 0.16 0.85 -0.75 4.32 4.55 1imtA29 LYS 74 HB2 -0.09 -0.13 0.10 -0.04 1.87 1.70 1imtA29 LYS 74 HB3 -0.04 0.02 0.00 -0.04 1.79 1.73 1imtA29 LYS 74 HG2 -0.03 0.06 -0.12 -0.04 1.46 1.33 1imtA29 LYS 74 HG3 -0.06 0.21 -0.44 -0.04 1.46 1.13 1imtA29 LYS 74 HD2 -0.04 -0.07 -0.09 -0.04 1.69 1.44 1imtA29 LYS 74 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.55 1imtA29 LYS 74 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1imtA29 LYS 74 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1imtA29 PHE 75 H 0.13 0.26 0.09 -0.55 8.34 8.26 1imtA29 PHE 75 HA -0.05 0.16 0.51 -0.75 4.62 4.49 1imtA29 PHE 75 HB2 -0.13 0.22 -0.01 -0.04 3.15 3.20 1imtA29 PHE 75 HB3 -0.08 -0.05 -0.37 -0.04 3.06 2.52 1imtA29 PHE 75 HD2 -0.15 0.06 -0.28 -0.04 7.28 6.87 1imtA29 PHE 75 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.20 1imtA29 PHE 75 HZ -0.09 0.02 -0.03 -0.04 7.32 7.18 1imtA29 LYS 76 H 0.09 0.79 0.33 -0.55 8.42 9.08 1imtA29 LYS 76 HA 0.06 0.12 0.71 -0.75 4.32 4.46 1imtA29 LYS 76 HB2 0.02 -0.04 -0.12 -0.04 1.87 1.69 1imtA29 LYS 76 HB3 0.03 0.13 -0.17 -0.04 1.79 1.74 1imtA29 LYS 76 HG2 0.03 0.06 -0.25 -0.04 1.46 1.26 1imtA29 LYS 76 HG3 0.01 -0.08 -0.46 -0.04 1.46 0.89 1imtA29 LYS 76 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.52 1imtA29 LYS 76 HD3 0.02 0.23 -0.10 -0.04 1.68 1.78 1imtA29 LYS 76 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1imtA29 LYS 76 HE3 -0.01 -0.05 -0.11 -0.04 2.99 2.78 1imtA29 CYS 77 H 0.03 0.79 0.06 -0.55 8.50 8.83 1imtA29 CYS 77 HA 0.03 0.18 0.51 -0.75 4.58 4.54 1imtA29 CYS 77 HB2 0.02 0.12 0.08 -0.04 2.97 3.15 1imtA29 CYS 77 HB3 0.02 -0.05 -0.33 -0.04 2.97 2.56 1imtA29 LEU 78 H 0.02 0.78 0.32 -0.55 8.37 8.95 1imtA29 LEU 78 HA 0.01 0.01 0.81 -0.75 4.35 4.43 1imtA29 LEU 78 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1imtA29 LEU 78 HB3 0.01 -0.01 0.09 -0.04 1.64 1.68 1imtA29 LEU 78 HG 0.02 0.11 -0.14 -0.04 1.64 1.58 1imtA29 LEU 78 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.83 1imtA29 LEU 78 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.64 1imtA29 SER 79 H 0.01 0.07 0.15 -0.55 8.46 8.14 1imtA29 SER 79 HA 0.01 0.04 0.34 -0.75 4.49 4.12 1imtA29 SER 79 HB2 0.00 0.01 0.00 -0.04 3.95 3.93 1imtA29 SER 79 HB3 0.01 0.04 0.09 -0.04 3.93 4.02 1imtA29 LYS 80 H 0.01 0.45 0.02 -0.55 8.42 8.34 1imtA29 LYS 80 HA 0.00 0.12 0.32 -0.75 4.32 4.02 1imtA29 LYS 80 HB2 0.01 0.09 -0.11 -0.04 1.87 1.82 1imtA29 LYS 80 HB3 0.01 0.07 -0.17 -0.04 1.79 1.66 1imtA29 LYS 80 HG2 0.01 0.16 0.05 -0.04 1.46 1.63 1imtA29 LYS 80 HG3 0.00 -0.08 0.03 -0.04 1.46 1.38 1imtA29 LYS 80 HD2 0.00 -0.06 0.05 -0.04 1.69 1.64 1imtA29 LYS 80 HD3 0.00 0.02 0.03 -0.04 1.68 1.69 1imtA29 LYS 80 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 1imtA29 LYS 80 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94