============================================================================= 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 7.187 -8.330 -10.024 -99.200 -91.000 TRP6 24 1.020 4.846 -8.838 -10.161 -99.200 -91.000 HIS 42 0.900 -3.356 -5.449 6.304 -99.200 -91.000 HIS 46 0.900 3.217 0.407 9.517 -99.200 -91.000 PHE 50 1.000 6.059 2.715 9.189 -99.200 -91.000 HIS 56 0.900 0.226 -4.631 6.676 -99.200 -91.000 HIS 57 0.900 3.096 -8.656 -1.591 -99.200 -91.000 PHE 75 1.000 -10.570 -4.467 5.160 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imtA31 ALA 1 HA 0.04 -0.04 0.18 -0.75 4.34 3.76 1imtA31 ALA 1 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.37 1imtA31 VAL 2 H 0.02 0.22 0.00 -0.55 8.24 7.93 1imtA31 VAL 2 HA 0.01 0.06 0.51 -0.75 4.13 3.96 1imtA31 VAL 2 HB 0.01 -0.01 0.18 -0.04 2.12 2.26 1imtA31 VAL 2 HG13 0.00 0.00 0.02 -0.04 0.97 0.95 1imtA31 VAL 2 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1imtA31 ILE 3 H 0.03 0.59 0.14 -0.55 8.25 8.46 1imtA31 ILE 3 HA 0.04 0.07 0.40 -0.75 4.18 3.93 1imtA31 ILE 3 HB 0.07 0.07 0.02 -0.04 1.89 2.01 1imtA31 ILE 3 HG12 0.07 0.06 -0.12 -0.04 1.49 1.46 1imtA31 ILE 3 HG13 0.06 -0.02 0.05 -0.04 1.21 1.26 1imtA31 ILE 3 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1imtA31 ILE 3 HD13 0.14 -0.00 -0.04 -0.04 0.88 0.94 1imtA31 THR 4 H 0.03 0.14 0.11 -0.55 8.28 8.01 1imtA31 THR 4 HA 0.02 0.10 0.43 -0.75 4.39 4.19 1imtA31 THR 4 HB 0.03 0.00 0.23 -0.04 4.32 4.54 1imtA31 THR 4 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1imtA31 GLY 5 H 0.02 0.42 0.44 -0.55 8.43 8.77 1imtA31 GLY 5 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1imtA31 GLY 5 HA3 0.03 0.08 0.36 -0.51 4.01 3.96 1imtA31 ALA 6 H 0.02 0.55 0.16 -0.55 8.40 8.57 1imtA31 ALA 6 HA -0.00 0.14 0.48 -0.75 4.34 4.20 1imtA31 ALA 6 HB3 0.01 -0.01 0.13 -0.04 1.41 1.49 1imtA31 CYS 7 H -0.01 0.74 0.43 -0.55 8.50 9.11 1imtA31 CYS 7 HA -0.01 0.10 0.73 -0.75 4.58 4.64 1imtA31 CYS 7 HB2 -0.01 -0.16 -0.03 -0.04 2.97 2.73 1imtA31 CYS 7 HB3 -0.00 0.13 -0.24 -0.04 2.97 2.82 1imtA31 GLU 8 H -0.03 0.08 0.14 -0.55 8.60 8.25 1imtA31 GLU 8 HA -0.04 0.17 0.68 -0.75 4.29 4.35 1imtA31 GLU 8 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.08 1imtA31 GLU 8 HB3 -0.06 0.03 0.02 -0.04 1.99 1.94 1imtA31 GLU 8 HG2 -0.03 0.04 -0.04 -0.04 2.34 2.26 1imtA31 GLU 8 HG3 -0.03 -0.04 -0.11 -0.04 2.34 2.12 1imtA31 ARG 9 H -0.04 0.05 0.10 -0.55 8.46 8.02 1imtA31 ARG 9 HA -0.05 0.19 0.38 -0.75 4.34 4.11 1imtA31 ARG 9 HB2 -0.15 0.15 0.08 -0.04 1.90 1.94 1imtA31 ARG 9 HB3 -0.17 0.27 -0.31 -0.04 1.80 1.56 1imtA31 ARG 9 HG2 -0.07 -0.21 -0.09 -0.04 1.67 1.26 1imtA31 ARG 9 HG3 -0.13 0.06 0.03 -0.04 1.67 1.59 1imtA31 ARG 9 HD2 -0.10 0.14 -0.24 -0.04 3.22 2.98 1imtA31 ARG 9 HD3 -0.06 -0.18 -0.07 -0.04 3.22 2.87 1imtA31 ASP 10 H 0.01 0.30 0.16 -0.55 8.40 8.33 1imtA31 ASP 10 HA 0.02 0.04 0.23 -0.75 4.63 4.17 1imtA31 ASP 10 HB2 0.04 -0.01 0.19 -0.04 2.71 2.89 1imtA31 ASP 10 HB3 0.04 0.17 0.02 -0.04 2.70 2.89 1imtA31 LEU 11 H -0.02 0.22 -0.26 -0.55 8.37 7.77 1imtA31 LEU 11 HA -0.00 0.01 0.29 -0.75 4.35 3.89 1imtA31 LEU 11 HB2 -0.04 0.02 -0.04 -0.04 1.64 1.54 1imtA31 LEU 11 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.56 1imtA31 LEU 11 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 1imtA31 LEU 11 HD13 -0.04 -0.02 -0.25 -0.04 0.93 0.58 1imtA31 LEU 11 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1imtA31 GLN 12 H -0.02 0.47 -0.29 -0.55 8.47 8.09 1imtA31 GLN 12 HA -0.01 0.03 0.36 -0.75 4.36 3.99 1imtA31 GLN 12 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 1imtA31 GLN 12 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1imtA31 GLN 12 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 1imtA31 GLN 12 HG3 -0.03 0.03 0.09 -0.04 2.39 2.44 1imtA31 GLN 12 HE21 -0.02 0.05 0.03 -0.04 6.97 6.98 1imtA31 GLN 12 HE22 -0.03 -0.00 0.04 -0.04 7.69 7.66 1imtA31 CYS 13 H 0.00 0.43 -0.23 -0.55 8.50 8.16 1imtA31 CYS 13 HA 0.01 0.13 0.81 -0.75 4.58 4.77 1imtA31 CYS 13 HB2 0.01 -0.00 0.02 -0.04 2.97 2.95 1imtA31 CYS 13 HB3 0.01 0.00 -0.08 -0.04 2.97 2.87 1imtA31 GLY 14 H 0.01 0.51 0.12 -0.55 8.43 8.52 1imtA31 GLY 14 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1imtA31 GLY 14 HA3 0.01 0.16 0.74 -0.51 4.01 4.41 1imtA31 LYS 15 H 0.01 0.16 0.12 -0.55 8.42 8.16 1imtA31 LYS 15 HA 0.02 0.07 0.29 -0.75 4.32 3.95 1imtA31 LYS 15 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 1imtA31 LYS 15 HB3 0.02 0.06 0.02 -0.04 1.79 1.85 1imtA31 LYS 15 HG2 0.02 0.03 -0.03 -0.04 1.46 1.45 1imtA31 LYS 15 HG3 0.02 -0.06 0.09 -0.04 1.46 1.47 1imtA31 LYS 15 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1imtA31 LYS 15 HD3 0.02 0.03 0.01 -0.04 1.68 1.70 1imtA31 LYS 15 HE2 0.02 0.07 0.02 -0.04 2.99 3.05 1imtA31 LYS 15 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1imtA31 GLY 16 H 0.02 0.05 -0.45 -0.55 8.43 7.50 1imtA31 GLY 16 HA2 0.02 0.03 0.44 -0.51 4.01 3.99 1imtA31 GLY 16 HA3 0.02 -0.01 0.24 -0.51 4.01 3.75 1imtA31 THR 17 H 0.02 0.56 -0.31 -0.55 8.28 8.00 1imtA31 THR 17 HA 0.02 0.10 0.67 -0.75 4.39 4.43 1imtA31 THR 17 HB 0.02 -0.02 -0.33 -0.04 4.32 3.95 1imtA31 THR 17 HG23 0.02 -0.02 -0.42 -0.04 1.22 0.76 1imtA31 CYS 18 H 0.03 0.86 0.23 -0.55 8.50 9.07 1imtA31 CYS 18 HA 0.04 -0.03 0.53 -0.75 4.58 4.37 1imtA31 CYS 18 HB2 0.06 -0.04 0.09 -0.04 2.97 3.04 1imtA31 CYS 18 HB3 0.04 0.07 -0.16 -0.04 2.97 2.87 1imtA31 CYS 19 H 0.05 0.02 0.03 -0.55 8.50 8.06 1imtA31 CYS 19 HA 0.01 0.22 0.24 -0.75 4.58 4.30 1imtA31 CYS 19 HB2 0.02 -0.11 0.02 -0.04 2.97 2.86 1imtA31 CYS 19 HB3 -0.00 0.14 -0.29 -0.04 2.97 2.78 1imtA31 ALA 20 H 0.01 0.52 0.27 -0.55 8.40 8.66 1imtA31 ALA 20 HA -0.00 0.19 0.70 -0.75 4.34 4.47 1imtA31 ALA 20 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.16 1imtA31 VAL 21 H -0.10 0.53 0.22 -0.55 8.24 8.34 1imtA31 VAL 21 HA -0.15 0.02 0.43 -0.75 4.13 3.68 1imtA31 VAL 21 HB -0.82 -0.14 -0.00 -0.04 2.12 1.12 1imtA31 VAL 21 HG13 -0.36 0.08 0.01 -0.04 0.97 0.66 1imtA31 VAL 21 HG23 -0.19 0.06 -0.06 -0.04 0.95 0.72 1imtA31 SER 22 H -0.12 0.73 0.38 -0.55 8.46 8.90 1imtA31 SER 22 HA -0.16 0.05 0.50 -0.75 4.49 4.12 1imtA31 SER 22 HB2 -0.08 0.26 -0.02 -0.04 3.95 4.07 1imtA31 SER 22 HB3 -0.15 -0.22 -0.01 -0.04 3.93 3.51 1imtA31 LEU 23 H -0.67 0.14 0.12 -0.55 8.37 7.41 1imtA31 LEU 23 HA -0.34 0.16 0.39 -0.75 4.35 3.81 1imtA31 LEU 23 HB2 -2.56 -0.06 0.09 -0.04 1.64 -0.93 1imtA31 LEU 23 HB3 -1.65 0.00 0.04 -0.04 1.64 -0.01 1imtA31 LEU 23 HG -0.47 -0.02 0.02 -0.04 1.64 1.13 1imtA31 LEU 23 HD13 -0.55 0.01 -0.03 -0.04 0.93 0.32 1imtA31 LEU 23 HD23 -0.21 0.05 -0.00 -0.04 0.89 0.69 1imtA31 TRP 24 H -0.90 -0.02 -0.20 -0.55 7.97 6.31 1imtA31 TRP 24 HA 0.03 0.20 0.68 -0.75 4.62 4.78 1imtA31 TRP 24 HB2 0.03 -0.03 0.08 -0.04 3.23 3.27 1imtA31 TRP 24 HB3 0.02 0.04 0.03 -0.04 3.23 3.28 1imtA31 TRP 24 HD1 0.02 0.02 0.01 -0.04 7.22 7.22 1imtA31 TRP 24 HE1 0.02 0.04 -0.01 -0.04 10.20 10.21 1imtA31 TRP 24 HE3 0.01 0.11 -0.24 -0.04 7.59 7.43 1imtA31 TRP 24 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 1imtA31 TRP 24 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.06 1imtA31 TRP 24 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.15 1imtA31 ILE 25 H 0.08 0.08 -0.05 -0.55 8.25 7.82 1imtA31 ILE 25 HA 0.07 0.18 0.84 -0.75 4.18 4.51 1imtA31 ILE 25 HB 0.09 0.06 0.03 -0.04 1.89 2.03 1imtA31 ILE 25 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 1imtA31 ILE 25 HG13 0.03 -0.02 0.01 -0.04 1.21 1.19 1imtA31 ILE 25 HG23 0.08 0.01 0.12 -0.04 0.93 1.10 1imtA31 ILE 25 HD13 0.04 0.03 0.02 -0.04 0.88 0.92 1imtA31 LYS 26 H 0.02 0.30 -0.08 -0.55 8.42 8.11 1imtA31 LYS 26 HA -0.08 0.24 0.29 -0.75 4.32 4.02 1imtA31 LYS 26 HB2 0.00 -0.06 0.04 -0.04 1.87 1.82 1imtA31 LYS 26 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 1imtA31 LYS 26 HG2 0.05 -0.05 -0.00 -0.04 1.46 1.41 1imtA31 LYS 26 HG3 0.02 0.14 -0.01 -0.04 1.46 1.56 1imtA31 LYS 26 HD2 0.03 -0.08 -0.47 -0.04 1.69 1.14 1imtA31 LYS 26 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.63 1imtA31 LYS 26 HE2 0.12 0.02 -0.02 -0.04 2.99 3.07 1imtA31 LYS 26 HE3 0.08 0.10 0.03 -0.04 2.99 3.16 1imtA31 SER 27 H -0.00 -0.05 -0.78 -0.55 8.46 7.08 1imtA31 SER 27 HA -0.02 0.04 0.39 -0.75 4.49 4.15 1imtA31 SER 27 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 1imtA31 SER 27 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 1imtA31 VAL 28 H -0.03 0.44 -0.14 -0.55 8.24 7.96 1imtA31 VAL 28 HA -0.03 0.15 0.81 -0.75 4.13 4.31 1imtA31 VAL 28 HB -0.01 -0.01 -0.09 -0.04 2.12 1.97 1imtA31 VAL 28 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1imtA31 VAL 28 HG23 0.00 0.01 0.07 -0.04 0.95 0.98 1imtA31 ARG 29 H -0.03 0.25 0.16 -0.55 8.46 8.28 1imtA31 ARG 29 HA -0.07 0.10 0.76 -0.75 4.34 4.38 1imtA31 ARG 29 HB2 -0.04 0.08 -0.64 -0.04 1.90 1.26 1imtA31 ARG 29 HB3 -0.07 0.03 -0.28 -0.04 1.80 1.43 1imtA31 ARG 29 HG2 -0.04 -0.07 -0.02 -0.04 1.67 1.51 1imtA31 ARG 29 HG3 -0.03 0.12 -0.02 -0.04 1.67 1.70 1imtA31 ARG 29 HD2 -0.03 -0.07 -0.00 -0.04 3.22 3.08 1imtA31 ARG 29 HD3 -0.02 0.15 -0.09 -0.04 3.22 3.22 1imtA31 VAL 30 H -0.03 0.80 0.13 -0.55 8.24 8.59 1imtA31 VAL 30 HA -0.00 0.17 0.78 -0.75 4.13 4.32 1imtA31 VAL 30 HB 0.01 0.06 -0.24 -0.04 2.12 1.91 1imtA31 VAL 30 HG13 0.00 -0.06 -0.43 -0.04 0.97 0.44 1imtA31 VAL 30 HG23 -0.03 0.00 -0.17 -0.04 0.95 0.71 1imtA31 CYS 31 H 0.01 0.63 0.12 -0.55 8.50 8.71 1imtA31 CYS 31 HA 0.01 -0.01 0.25 -0.75 4.58 4.08 1imtA31 CYS 31 HB2 0.02 0.01 0.16 -0.04 2.97 3.11 1imtA31 CYS 31 HB3 0.02 -0.00 -0.07 -0.04 2.97 2.87 1imtA31 THR 32 H 0.02 0.69 0.51 -0.55 8.28 8.94 1imtA31 THR 32 HA 0.02 0.08 0.60 -0.75 4.39 4.34 1imtA31 THR 32 HB 0.02 -0.01 0.21 -0.04 4.32 4.50 1imtA31 THR 32 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 1imtA31 PRO 33 HA 0.02 0.16 0.55 -0.51 4.44 4.67 1imtA31 PRO 33 HB2 0.03 -0.00 0.04 -0.04 2.28 2.30 1imtA31 PRO 33 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1imtA31 PRO 33 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1imtA31 PRO 33 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1imtA31 PRO 33 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 1imtA31 PRO 33 HD3 0.03 0.21 0.25 -0.04 3.65 4.11 1imtA31 VAL 34 H 0.02 0.44 0.17 -0.55 8.24 8.33 1imtA31 VAL 34 HA 0.03 0.09 0.36 -0.75 4.13 3.86 1imtA31 VAL 34 HB 0.02 -0.02 -0.26 -0.04 2.12 1.81 1imtA31 VAL 34 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1imtA31 VAL 34 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 1imtA31 GLY 35 H 0.02 0.73 0.09 -0.55 8.43 8.72 1imtA31 GLY 35 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 1imtA31 GLY 35 HA3 0.02 0.08 0.18 -0.51 4.01 3.78 1imtA31 THR 36 H 0.02 0.15 0.21 -0.55 8.28 8.11 1imtA31 THR 36 HA 0.02 0.09 0.73 -0.75 4.39 4.47 1imtA31 THR 36 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 1imtA31 THR 36 HG23 0.02 0.07 -0.05 -0.04 1.22 1.22 1imtA31 SER 37 H 0.01 0.09 0.11 -0.55 8.46 8.12 1imtA31 SER 37 HA 0.01 0.13 0.39 -0.75 4.49 4.26 1imtA31 SER 37 HB2 0.01 0.01 0.17 -0.04 3.95 4.09 1imtA31 SER 37 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1imtA31 GLY 38 H 0.01 0.73 0.32 -0.55 8.43 8.95 1imtA31 GLY 38 HA2 0.01 -0.03 0.29 -0.51 4.01 3.76 1imtA31 GLY 38 HA3 0.01 0.06 0.53 -0.51 4.01 4.10 1imtA31 GLU 39 H 0.02 0.65 -0.13 -0.55 8.60 8.59 1imtA31 GLU 39 HA 0.02 0.02 0.55 -0.75 4.29 4.12 1imtA31 GLU 39 HB2 0.02 -0.04 0.13 -0.04 2.09 2.15 1imtA31 GLU 39 HB3 0.02 0.06 0.10 -0.04 1.99 2.12 1imtA31 GLU 39 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.31 1imtA31 GLU 39 HG3 0.02 0.07 -0.10 -0.04 2.34 2.29 1imtA31 ASP 40 H 0.02 0.06 0.21 -0.55 8.40 8.13 1imtA31 ASP 40 HA 0.03 0.17 0.61 -0.75 4.63 4.69 1imtA31 ASP 40 HB2 0.01 -0.06 0.11 -0.04 2.71 2.74 1imtA31 ASP 40 HB3 0.02 0.06 0.11 -0.04 2.70 2.85 1imtA31 CYS 41 H 0.06 0.78 0.32 -0.55 8.50 9.11 1imtA31 CYS 41 HA 0.03 0.16 0.50 -0.75 4.58 4.52 1imtA31 CYS 41 HB2 0.01 -0.04 -0.11 -0.04 2.97 2.78 1imtA31 CYS 41 HB3 0.03 0.11 -0.36 -0.04 2.97 2.71 1imtA31 HIS 42 H -0.01 0.31 -0.07 -0.55 8.41 8.09 1imtA31 HIS 42 HA -0.31 0.25 0.88 -0.75 4.63 4.69 1imtA31 HIS 42 HB2 -0.23 0.02 -0.08 -0.04 3.26 2.93 1imtA31 HIS 42 HB3 -0.39 0.02 0.08 -0.04 3.20 2.87 1imtA31 HIS 42 HD2 -0.24 -0.00 0.01 -0.04 6.97 6.70 1imtA31 HIS 42 HE1 -0.27 0.05 -0.02 -0.04 7.75 7.47 1imtA31 PRO 43 HA -0.22 0.11 0.30 -0.51 4.44 4.12 1imtA31 PRO 43 HB2 -0.30 0.04 0.02 -0.04 2.28 2.01 1imtA31 PRO 43 HB3 -0.64 0.08 0.05 -0.04 2.02 1.47 1imtA31 PRO 43 HG2 -0.50 0.01 0.01 -0.04 2.03 1.51 1imtA31 PRO 43 HG3 -1.47 0.05 0.03 -0.04 2.03 0.59 1imtA31 PRO 43 HD2 -1.10 0.09 0.21 -0.04 3.68 2.84 1imtA31 PRO 43 HD3 -1.47 0.20 0.09 -0.04 3.65 2.43 1imtA31 ALA 44 H 0.36 0.01 -0.44 -0.55 8.40 7.79 1imtA31 ALA 44 HA -0.12 0.18 0.64 -0.75 4.34 4.29 1imtA31 ALA 44 HB3 -0.11 -0.01 0.01 -0.04 1.41 1.26 1imtA31 SER 45 H -0.18 0.33 -0.23 -0.55 8.46 7.83 1imtA31 SER 45 HA -0.01 -0.09 0.51 -0.75 4.49 4.14 1imtA31 SER 45 HB2 -0.05 0.07 0.07 -0.04 3.95 4.01 1imtA31 SER 45 HB3 0.03 0.06 0.01 -0.04 3.93 3.98 1imtA31 HIS 46 H -0.49 -0.00 0.20 -0.55 8.41 7.57 1imtA31 HIS 46 HA -0.23 0.02 0.30 -0.75 4.63 3.96 1imtA31 HIS 46 HB2 -0.80 0.01 0.03 -0.04 3.26 2.47 1imtA31 HIS 46 HB3 -0.69 -0.03 0.09 -0.04 3.20 2.52 1imtA31 HIS 46 HD2 -0.50 -0.00 0.06 -0.04 6.97 6.48 1imtA31 HIS 46 HE1 -0.32 -0.10 0.12 -0.04 7.75 7.41 1imtA31 LYS 47 H -0.01 0.01 0.12 -0.55 8.42 7.99 1imtA31 LYS 47 HA 0.01 0.11 0.36 -0.75 4.32 4.04 1imtA31 LYS 47 HB2 0.05 -0.04 0.01 -0.04 1.87 1.85 1imtA31 LYS 47 HB3 0.03 0.06 0.08 -0.04 1.79 1.92 1imtA31 LYS 47 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.46 1imtA31 LYS 47 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 1imtA31 LYS 47 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 1imtA31 LYS 47 HD3 -0.01 0.06 -0.00 -0.04 1.68 1.69 1imtA31 LYS 47 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1imtA31 LYS 47 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1imtA31 ILE 48 H 0.04 0.18 0.15 -0.55 8.25 8.07 1imtA31 ILE 48 HA 0.09 -0.02 0.78 -0.75 4.18 4.27 1imtA31 ILE 48 HB 0.03 0.01 0.11 -0.04 1.89 2.00 1imtA31 ILE 48 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.40 1imtA31 ILE 48 HG13 0.03 -0.03 -0.10 -0.04 1.21 1.07 1imtA31 ILE 48 HG23 0.04 0.03 -0.00 -0.04 0.93 0.96 1imtA31 ILE 48 HD13 0.03 0.05 -0.12 -0.04 0.88 0.79 1imtA31 PRO 49 HA 0.07 0.05 0.38 -0.51 4.44 4.43 1imtA31 PRO 49 HB2 0.02 0.03 -0.07 -0.04 2.28 2.22 1imtA31 PRO 49 HB3 0.03 -0.04 -0.04 -0.04 2.02 1.92 1imtA31 PRO 49 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1imtA31 PRO 49 HG3 0.02 -0.01 0.01 -0.04 2.03 2.01 1imtA31 PRO 49 HD2 0.04 0.05 0.28 -0.04 3.68 4.01 1imtA31 PRO 49 HD3 0.03 0.18 0.31 -0.04 3.65 4.13 1imtA31 PHE 50 H 0.17 0.07 0.22 -0.55 8.34 8.25 1imtA31 PHE 50 HA -0.02 0.15 0.82 -0.75 4.62 4.82 1imtA31 PHE 50 HB2 0.01 0.37 0.04 -0.04 3.15 3.52 1imtA31 PHE 50 HB3 -0.05 -0.06 0.14 -0.04 3.06 3.05 1imtA31 PHE 50 HD2 -0.13 0.11 -0.03 -0.04 7.28 7.19 1imtA31 PHE 50 HE2 -0.32 0.11 -0.24 -0.04 7.38 6.89 1imtA31 PHE 50 HZ -0.42 0.05 -0.01 -0.04 7.32 6.91 1imtA31 SER 51 H -0.52 0.17 0.15 -0.55 8.46 7.71 1imtA31 SER 51 HA -0.25 0.06 0.50 -0.75 4.49 4.05 1imtA31 SER 51 HB2 -0.24 0.03 0.04 -0.04 3.95 3.73 1imtA31 SER 51 HB3 -0.16 0.03 0.04 -0.04 3.93 3.79 1imtA31 GLY 52 H -2.43 -0.02 -0.08 -0.55 8.43 5.35 1imtA31 GLY 52 HA2 -0.38 0.20 0.73 -0.51 4.01 4.05 1imtA31 GLY 52 HA3 -0.70 -0.00 0.29 -0.51 4.01 3.09 1imtA31 GLN 53 H -0.10 0.08 0.15 -0.55 8.47 8.06 1imtA31 GLN 53 HA -0.02 0.22 0.56 -0.75 4.36 4.36 1imtA31 GLN 53 HB2 -0.02 -0.08 0.18 -0.04 2.15 2.18 1imtA31 GLN 53 HB3 -0.03 0.08 -0.03 -0.04 2.02 2.00 1imtA31 GLN 53 HG2 -0.07 -0.04 0.09 -0.04 2.40 2.33 1imtA31 GLN 53 HG3 -0.04 -0.03 0.06 -0.04 2.39 2.34 1imtA31 GLN 53 HE21 -0.06 0.45 0.14 -0.04 6.97 7.47 1imtA31 GLN 53 HE22 -0.04 0.06 0.18 -0.04 7.69 7.85 1imtA31 ARG 54 H 0.05 0.35 0.19 -0.55 8.46 8.50 1imtA31 ARG 54 HA 0.03 -0.04 0.65 -0.75 4.34 4.22 1imtA31 ARG 54 HB2 0.04 0.29 0.20 -0.04 1.90 2.39 1imtA31 ARG 54 HB3 0.05 -0.10 0.02 -0.04 1.80 1.73 1imtA31 ARG 54 HG2 0.11 -0.08 -0.01 -0.04 1.67 1.65 1imtA31 ARG 54 HG3 0.21 0.06 0.06 -0.04 1.67 1.97 1imtA31 ARG 54 HD2 0.08 -0.03 -0.28 -0.04 3.22 2.96 1imtA31 ARG 54 HD3 0.08 0.04 -0.16 -0.04 3.22 3.15 1imtA31 MET 55 H -0.10 0.17 0.21 -0.55 8.47 8.20 1imtA31 MET 55 HA -0.12 0.09 0.34 -0.75 4.52 4.08 1imtA31 MET 55 HB2 -0.18 0.01 0.07 -0.04 2.15 2.00 1imtA31 MET 55 HB3 -0.15 0.03 0.13 -0.04 2.03 2.00 1imtA31 MET 55 HG2 -0.74 -0.08 0.10 -0.04 2.63 1.87 1imtA31 MET 55 HG3 -0.95 0.01 -0.17 -0.04 2.56 1.41 1imtA31 MET 55 HE3 -0.08 0.01 0.05 -0.04 2.10 2.03 1imtA31 HIS 56 H -0.39 -0.04 -0.28 -0.55 8.41 7.16 1imtA31 HIS 56 HA -0.07 0.06 0.43 -0.75 4.63 4.30 1imtA31 HIS 56 HB2 -0.10 0.10 0.00 -0.04 3.26 3.23 1imtA31 HIS 56 HB3 -0.05 -0.08 0.10 -0.04 3.20 3.12 1imtA31 HIS 56 HD2 -0.24 0.05 -0.07 -0.04 6.97 6.67 1imtA31 HIS 56 HE1 -0.50 0.14 -0.35 -0.04 7.75 7.00 1imtA31 HIS 57 H 0.21 0.05 0.17 -0.55 8.41 8.29 1imtA31 HIS 57 HA -0.01 0.14 0.60 -0.75 4.63 4.61 1imtA31 HIS 57 HB2 0.03 -0.05 0.11 -0.04 3.26 3.31 1imtA31 HIS 57 HB3 0.00 -0.01 -0.08 -0.04 3.20 3.08 1imtA31 HIS 57 HD2 -0.12 0.15 -0.06 -0.04 6.97 6.90 1imtA31 HIS 57 HE1 -0.07 -0.02 -0.05 -0.04 7.75 7.57 1imtA31 THR 58 H 0.16 -0.07 0.02 -0.55 8.28 7.84 1imtA31 THR 58 HA 0.06 0.18 0.63 -0.75 4.39 4.51 1imtA31 THR 58 HB 0.04 0.26 -0.26 -0.04 4.32 4.33 1imtA31 THR 58 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 1imtA31 CYS 59 H 0.04 0.19 0.12 -0.55 8.50 8.30 1imtA31 CYS 59 HA 0.05 0.09 0.46 -0.75 4.58 4.43 1imtA31 CYS 59 HB2 0.03 0.09 0.05 -0.04 2.97 3.10 1imtA31 CYS 59 HB3 0.03 0.05 -0.02 -0.04 2.97 3.00 1imtA31 PRO 60 HA 0.00 0.02 0.46 -0.51 4.44 4.41 1imtA31 PRO 60 HB2 0.01 0.07 -0.11 -0.04 2.28 2.22 1imtA31 PRO 60 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 1imtA31 PRO 60 HG2 0.02 0.12 -0.07 -0.04 2.03 2.06 1imtA31 PRO 60 HG3 -0.00 0.09 -0.10 -0.04 2.03 1.98 1imtA31 PRO 60 HD2 0.03 0.08 0.09 -0.04 3.68 3.84 1imtA31 PRO 60 HD3 0.04 0.09 0.11 -0.04 3.65 3.84 1imtA31 CYS 61 H 0.01 0.06 0.05 -0.55 8.50 8.06 1imtA31 CYS 61 HA 0.02 0.15 0.42 -0.75 4.58 4.42 1imtA31 CYS 61 HB2 0.02 0.05 -0.22 -0.04 2.97 2.77 1imtA31 CYS 61 HB3 0.02 0.02 -0.24 -0.04 2.97 2.73 1imtA31 ALA 62 H 0.02 0.70 0.11 -0.55 8.40 8.68 1imtA31 ALA 62 HA 0.02 0.12 0.32 -0.75 4.34 4.04 1imtA31 ALA 62 HB3 0.02 -0.01 -0.07 -0.04 1.41 1.30 1imtA31 PRO 63 HA 0.01 0.09 0.29 -0.51 4.44 4.32 1imtA31 PRO 63 HB2 0.01 -0.03 0.19 -0.04 2.28 2.42 1imtA31 PRO 63 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1imtA31 PRO 63 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 1imtA31 PRO 63 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 1imtA31 PRO 63 HD2 0.02 0.06 0.15 -0.04 3.68 3.86 1imtA31 PRO 63 HD3 0.02 0.28 0.22 -0.04 3.65 4.13 1imtA31 ASN 64 H 0.01 0.47 0.45 -0.55 8.53 8.91 1imtA31 ASN 64 HA 0.01 -0.02 0.41 -0.75 4.76 4.41 1imtA31 ASN 64 HB2 0.01 0.15 0.13 -0.04 2.88 3.13 1imtA31 ASN 64 HB3 0.01 -0.03 -0.20 -0.04 2.79 2.52 1imtA31 ASN 64 HD21 0.01 0.02 -0.22 -0.04 7.03 6.80 1imtA31 ASN 64 HD22 0.01 -0.10 -0.11 -0.04 7.74 7.49 1imtA31 LEU 65 H 0.01 0.55 0.18 -0.55 8.37 8.56 1imtA31 LEU 65 HA 0.01 0.03 0.59 -0.75 4.35 4.23 1imtA31 LEU 65 HB2 0.02 0.05 -0.06 -0.04 1.64 1.60 1imtA31 LEU 65 HB3 0.02 0.08 -0.21 -0.04 1.64 1.48 1imtA31 LEU 65 HG 0.01 -0.06 -0.15 -0.04 1.64 1.39 1imtA31 LEU 65 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1imtA31 LEU 65 HD23 0.01 -0.03 -0.27 -0.04 0.89 0.56 1imtA31 ALA 66 H 0.02 0.80 0.26 -0.55 8.40 8.93 1imtA31 ALA 66 HA 0.02 0.11 0.76 -0.75 4.34 4.48 1imtA31 ALA 66 HB3 0.02 0.03 -0.09 -0.04 1.41 1.33 1imtA31 CYS 67 H 0.03 0.16 0.06 -0.55 8.50 8.20 1imtA31 CYS 67 HA 0.08 0.13 0.42 -0.75 4.58 4.46 1imtA31 CYS 67 HB2 0.01 -0.03 -0.06 -0.04 2.97 2.85 1imtA31 CYS 67 HB3 0.00 0.01 0.07 -0.04 2.97 3.01 1imtA31 VAL 68 H 0.11 0.77 0.39 -0.55 8.24 8.96 1imtA31 VAL 68 HA 0.10 0.09 0.77 -0.75 4.13 4.34 1imtA31 VAL 68 HB 0.01 0.04 0.09 -0.04 2.12 2.22 1imtA31 VAL 68 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 1imtA31 VAL 68 HG23 0.03 0.00 -0.31 -0.04 0.95 0.63 1imtA31 GLN 69 H -0.18 0.12 0.13 -0.55 8.47 8.00 1imtA31 GLN 69 HA -0.60 0.14 0.60 -0.75 4.36 3.74 1imtA31 GLN 69 HB2 -0.28 -0.02 0.09 -0.04 2.15 1.90 1imtA31 GLN 69 HB3 -0.30 0.02 -0.21 -0.04 2.02 1.48 1imtA31 GLN 69 HG2 -1.93 -0.00 -0.13 -0.04 2.40 0.29 1imtA31 GLN 69 HG3 -0.51 -0.01 -0.07 -0.04 2.39 1.76 1imtA31 GLN 69 HE21 -1.44 0.03 -0.49 -0.04 6.97 5.02 1imtA31 GLN 69 HE22 -0.35 0.25 -0.30 -0.04 7.69 7.25 1imtA31 THR 70 H -0.20 0.70 0.40 -0.55 8.28 8.63 1imtA31 THR 70 HA -0.08 0.12 0.81 -0.75 4.39 4.49 1imtA31 THR 70 HB -0.05 -0.05 0.04 -0.04 4.32 4.23 1imtA31 THR 70 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.04 1imtA31 SER 71 H -0.14 0.43 0.29 -0.55 8.46 8.49 1imtA31 SER 71 HA -0.09 0.11 0.37 -0.75 4.49 4.13 1imtA31 SER 71 HB2 -0.05 -0.01 -0.02 -0.04 3.95 3.83 1imtA31 SER 71 HB3 -0.05 0.01 0.15 -0.04 3.93 4.00 1imtA31 PRO 72 HA -0.09 0.01 0.34 -0.51 4.44 4.19 1imtA31 PRO 72 HB2 -0.03 0.03 0.12 -0.04 2.28 2.35 1imtA31 PRO 72 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1imtA31 PRO 72 HG2 -0.03 0.06 0.09 -0.04 2.03 2.10 1imtA31 PRO 72 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 1imtA31 PRO 72 HD2 -0.05 0.12 0.20 -0.04 3.68 3.91 1imtA31 PRO 72 HD3 -0.06 0.16 0.17 -0.04 3.65 3.88 1imtA31 LYS 73 H -0.05 0.12 0.13 -0.55 8.42 8.06 1imtA31 LYS 73 HA 0.10 -0.00 0.41 -0.75 4.32 4.07 1imtA31 LYS 73 HB2 0.00 0.18 0.21 -0.04 1.87 2.23 1imtA31 LYS 73 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1imtA31 LYS 73 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1imtA31 LYS 73 HG3 0.00 -0.11 -0.42 -0.04 1.46 0.89 1imtA31 LYS 73 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1imtA31 LYS 73 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1imtA31 LYS 73 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1imtA31 LYS 73 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1imtA31 LYS 74 H -0.05 0.50 -0.73 -0.55 8.42 7.58 1imtA31 LYS 74 HA 0.01 0.06 0.47 -0.75 4.32 4.11 1imtA31 LYS 74 HB2 -0.06 -0.11 0.17 -0.04 1.87 1.82 1imtA31 LYS 74 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 1imtA31 LYS 74 HG2 -0.01 -0.00 0.00 -0.04 1.46 1.41 1imtA31 LYS 74 HG3 -0.02 0.15 0.02 -0.04 1.46 1.56 1imtA31 LYS 74 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 1imtA31 LYS 74 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1imtA31 LYS 74 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1imtA31 LYS 74 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1imtA31 PHE 75 H 0.16 0.42 0.45 -0.55 8.34 8.82 1imtA31 PHE 75 HA -0.05 0.14 0.74 -0.75 4.62 4.70 1imtA31 PHE 75 HB2 -0.12 0.13 0.26 -0.04 3.15 3.38 1imtA31 PHE 75 HB3 -0.07 -0.05 -0.17 -0.04 3.06 2.72 1imtA31 PHE 75 HD2 -0.10 0.11 -0.28 -0.04 7.28 6.97 1imtA31 PHE 75 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.21 1imtA31 PHE 75 HZ -0.06 -0.01 -0.05 -0.04 7.32 7.17 1imtA31 LYS 76 H 0.06 0.84 0.36 -0.55 8.42 9.12 1imtA31 LYS 76 HA 0.05 0.14 0.73 -0.75 4.32 4.49 1imtA31 LYS 76 HB2 0.01 -0.05 -0.17 -0.04 1.87 1.62 1imtA31 LYS 76 HB3 0.02 0.13 -0.33 -0.04 1.79 1.57 1imtA31 LYS 76 HG2 0.02 0.06 -0.42 -0.04 1.46 1.08 1imtA31 LYS 76 HG3 -0.00 -0.06 -0.44 -0.04 1.46 0.92 1imtA31 LYS 76 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.53 1imtA31 LYS 76 HD3 0.01 0.19 -0.07 -0.04 1.68 1.77 1imtA31 LYS 76 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.82 1imtA31 LYS 76 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.79 1imtA31 CYS 77 H 0.03 0.78 0.02 -0.55 8.50 8.78 1imtA31 CYS 77 HA 0.04 0.19 0.47 -0.75 4.58 4.52 1imtA31 CYS 77 HB2 0.02 0.10 -0.10 -0.04 2.97 2.95 1imtA31 CYS 77 HB3 0.02 -0.05 -0.26 -0.04 2.97 2.64 1imtA31 LEU 78 H 0.03 0.63 0.42 -0.55 8.37 8.90 1imtA31 LEU 78 HA 0.01 0.03 0.86 -0.75 4.35 4.49 1imtA31 LEU 78 HB2 0.01 0.06 0.08 -0.04 1.64 1.75 1imtA31 LEU 78 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 1imtA31 LEU 78 HG 0.00 0.07 -0.31 -0.04 1.64 1.36 1imtA31 LEU 78 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1imtA31 LEU 78 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 1imtA31 SER 79 H 0.01 0.08 0.14 -0.55 8.46 8.13 1imtA31 SER 79 HA 0.01 0.08 0.44 -0.75 4.49 4.27 1imtA31 SER 79 HB2 0.00 0.04 0.00 -0.04 3.95 3.96 1imtA31 SER 79 HB3 0.01 -0.05 0.12 -0.04 3.93 3.97 1imtA31 LYS 80 H 0.01 0.06 0.06 -0.55 8.42 7.99 1imtA31 LYS 80 HA 0.00 0.15 0.39 -0.75 4.32 4.10 1imtA31 LYS 80 HB2 0.01 0.11 0.05 -0.04 1.87 2.00 1imtA31 LYS 80 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1imtA31 LYS 80 HG2 0.01 0.01 -0.40 -0.04 1.46 1.04 1imtA31 LYS 80 HG3 0.01 0.01 -0.10 -0.04 1.46 1.33 1imtA31 LYS 80 HD2 0.01 0.17 0.10 -0.04 1.69 1.93 1imtA31 LYS 80 HD3 0.01 -0.04 -0.07 -0.04 1.68 1.55 1imtA31 LYS 80 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1imtA31 LYS 80 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96