============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 16 0.840 -9.871 5.376 -2.865 -99.200 -91.000 TRP 17 1.040 -6.061 4.559 -0.576 -99.200 -91.000 TRP6 17 1.020 -5.981 2.240 0.023 -99.200 -91.000 TYR 18 0.840 0.328 9.168 -8.038 -99.200 -91.000 TYR 34 0.840 2.953 -3.695 -8.100 -99.200 -91.000 PHE 40 1.000 -2.252 2.700 1.461 -99.200 -91.000 TYR 45 0.840 -16.557 -0.898 3.543 -99.200 -91.000 PHE 48 1.000 -18.447 -4.648 -1.054 -99.200 -91.000 PHE 60 1.000 0.855 0.764 -3.578 -99.200 -91.000 HIS 63 0.900 9.960 -0.665 -8.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pseA1 ALA 1 HA 0.01 -0.01 0.14 -0.75 4.34 3.73 1pseA1 ALA 1 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 1pseA1 ILE 2 H 0.01 0.09 0.02 -0.55 8.25 7.81 1pseA1 ILE 2 HA 0.00 -0.09 0.31 -0.75 4.18 3.65 1pseA1 ILE 2 HB 0.02 0.23 0.13 -0.04 1.89 2.22 1pseA1 ILE 2 HG12 0.02 -0.05 -0.04 -0.04 1.49 1.38 1pseA1 ILE 2 HG13 0.02 0.06 -0.33 -0.04 1.21 0.92 1pseA1 ILE 2 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1pseA1 ILE 2 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1pseA1 GLU 3 H -0.00 -0.02 -0.04 -0.55 8.60 7.99 1pseA1 GLU 3 HA 0.00 0.21 0.50 -0.75 4.29 4.25 1pseA1 GLU 3 HB2 -0.01 -0.08 -0.04 -0.04 2.09 1.92 1pseA1 GLU 3 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 1pseA1 GLU 3 HG2 -0.00 0.07 -0.09 -0.04 2.34 2.27 1pseA1 GLU 3 HG3 -0.00 -0.05 -0.18 -0.04 2.34 2.07 1pseA1 ARG 4 H -0.01 0.15 0.07 -0.55 8.46 8.12 1pseA1 ARG 4 HA -0.01 0.08 0.53 -0.75 4.34 4.18 1pseA1 ARG 4 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 1pseA1 ARG 4 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 1pseA1 ARG 4 HG2 -0.01 0.10 -0.11 -0.04 1.67 1.61 1pseA1 ARG 4 HG3 -0.00 -0.06 -0.14 -0.04 1.67 1.42 1pseA1 ARG 4 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.13 1pseA1 ARG 4 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1pseA1 GLY 5 H -0.03 0.28 0.08 -0.55 8.43 8.21 1pseA1 GLY 5 HA2 -0.05 0.15 0.31 -0.51 4.01 3.91 1pseA1 GLY 5 HA3 -0.03 0.07 0.51 -0.51 4.01 4.05 1pseA1 SER 6 H -0.03 0.11 -0.37 -0.55 8.46 7.62 1pseA1 SER 6 HA -0.04 0.19 0.59 -0.75 4.49 4.48 1pseA1 SER 6 HB2 -0.02 0.03 -0.17 -0.04 3.95 3.75 1pseA1 SER 6 HB3 -0.03 0.01 -0.11 -0.04 3.93 3.76 1pseA1 LYS 7 H -0.04 0.11 0.14 -0.55 8.42 8.07 1pseA1 LYS 7 HA -0.08 0.23 0.63 -0.75 4.32 4.34 1pseA1 LYS 7 HB2 -0.04 -0.19 0.22 -0.04 1.87 1.82 1pseA1 LYS 7 HB3 -0.06 0.05 -0.02 -0.04 1.79 1.72 1pseA1 LYS 7 HG2 -0.06 0.04 -0.03 -0.04 1.46 1.38 1pseA1 LYS 7 HG3 -0.07 0.08 -0.11 -0.04 1.46 1.31 1pseA1 LYS 7 HD2 -0.05 -0.04 0.04 -0.04 1.69 1.61 1pseA1 LYS 7 HD3 -0.04 -0.05 0.06 -0.04 1.68 1.61 1pseA1 LYS 7 HE2 -0.05 0.04 -0.04 -0.04 2.99 2.90 1pseA1 LYS 7 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 1pseA1 VAL 8 H -0.09 0.57 0.27 -0.55 8.24 8.44 1pseA1 VAL 8 HA -0.04 0.12 0.80 -0.75 4.13 4.25 1pseA1 VAL 8 HB -0.03 -0.04 -0.19 -0.04 2.12 1.82 1pseA1 VAL 8 HG13 -0.03 0.02 -0.26 -0.04 0.97 0.66 1pseA1 VAL 8 HG23 -0.06 0.07 0.04 -0.04 0.95 0.95 1pseA1 LYS 9 H -0.04 0.48 0.08 -0.55 8.42 8.39 1pseA1 LYS 9 HA -0.04 0.20 0.73 -0.75 4.32 4.45 1pseA1 LYS 9 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.83 1pseA1 LYS 9 HB3 -0.03 -0.02 0.19 -0.04 1.79 1.90 1pseA1 LYS 9 HG2 -0.06 0.11 -0.25 -0.04 1.46 1.22 1pseA1 LYS 9 HG3 -0.06 0.10 -0.12 -0.04 1.46 1.35 1pseA1 LYS 9 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.60 1pseA1 LYS 9 HD3 -0.04 -0.05 -0.00 -0.04 1.68 1.55 1pseA1 LYS 9 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1pseA1 LYS 9 HE3 -0.04 0.07 -0.11 -0.04 2.99 2.86 1pseA1 ILE 10 H -0.01 0.39 0.30 -0.55 8.25 8.38 1pseA1 ILE 10 HA -0.28 -0.00 0.41 -0.75 4.18 3.55 1pseA1 ILE 10 HB 0.02 0.11 0.16 -0.04 1.89 2.14 1pseA1 ILE 10 HG12 0.21 0.05 0.02 -0.04 1.49 1.73 1pseA1 ILE 10 HG13 0.41 -0.04 -0.08 -0.04 1.21 1.47 1pseA1 ILE 10 HG23 -0.68 -0.04 -0.09 -0.04 0.93 0.07 1pseA1 ILE 10 HD13 -0.21 -0.02 -0.12 -0.04 0.88 0.49 1pseA1 LEU 11 H -0.17 0.37 0.26 -0.55 8.37 8.28 1pseA1 LEU 11 HA 0.30 0.16 0.84 -0.75 4.35 4.89 1pseA1 LEU 11 HB2 0.01 0.32 0.12 -0.04 1.64 2.06 1pseA1 LEU 11 HB3 0.08 -0.09 0.21 -0.04 1.64 1.80 1pseA1 LEU 11 HG 0.05 -0.01 -0.04 -0.04 1.64 1.60 1pseA1 LEU 11 HD13 0.13 -0.01 0.02 -0.04 0.93 1.03 1pseA1 LEU 11 HD23 0.00 0.02 -0.35 -0.04 0.89 0.52 1pseA1 ARG 12 H -0.03 0.04 -0.24 -0.55 8.46 7.67 1pseA1 ARG 12 HA -0.08 0.08 0.62 -0.75 4.34 4.20 1pseA1 ARG 12 HB2 0.02 -0.03 0.02 -0.04 1.90 1.87 1pseA1 ARG 12 HB3 0.09 -0.03 -0.12 -0.04 1.80 1.69 1pseA1 ARG 12 HG2 0.02 -0.00 0.01 -0.04 1.67 1.65 1pseA1 ARG 12 HG3 0.15 0.03 -0.04 -0.04 1.67 1.78 1pseA1 ARG 12 HD2 -0.01 0.14 -0.68 -0.04 3.22 2.63 1pseA1 ARG 12 HD3 -0.09 -0.12 -0.37 -0.04 3.22 2.60 1pseA1 LYS 13 H -0.27 0.16 0.12 -0.55 8.42 7.87 1pseA1 LYS 13 HA -1.24 0.09 0.32 -0.75 4.32 2.74 1pseA1 LYS 13 HB2 -0.17 -0.10 0.20 -0.04 1.87 1.75 1pseA1 LYS 13 HB3 -0.20 0.03 0.04 -0.04 1.79 1.62 1pseA1 LYS 13 HG2 -0.13 0.01 0.04 -0.04 1.46 1.34 1pseA1 LYS 13 HG3 -0.36 0.05 0.03 -0.04 1.46 1.14 1pseA1 LYS 13 HD2 -0.08 0.09 0.07 -0.04 1.69 1.73 1pseA1 LYS 13 HD3 -0.12 -0.08 0.15 -0.04 1.68 1.60 1pseA1 LYS 13 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.98 1pseA1 LYS 13 HE3 -0.05 -0.02 0.05 -0.04 2.99 2.92 1pseA1 GLU 14 H -0.13 0.07 -0.03 -0.55 8.60 7.96 1pseA1 GLU 14 HA -0.06 0.11 0.50 -0.75 4.29 4.09 1pseA1 GLU 14 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.13 1pseA1 GLU 14 HB3 -0.04 0.01 0.11 -0.04 1.99 2.02 1pseA1 GLU 14 HG2 -0.03 0.04 0.01 -0.04 2.34 2.31 1pseA1 GLU 14 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.21 1pseA1 SER 15 H -0.02 0.53 0.22 -0.55 8.46 8.64 1pseA1 SER 15 HA -0.07 0.08 0.64 -0.75 4.49 4.39 1pseA1 SER 15 HB2 0.10 0.06 -0.24 -0.04 3.95 3.83 1pseA1 SER 15 HB3 0.08 0.27 -0.13 -0.04 3.93 4.11 1pseA1 TYR 16 H -0.22 0.18 0.09 -0.55 8.29 7.78 1pseA1 TYR 16 HA -0.21 0.13 0.42 -0.75 4.56 4.14 1pseA1 TYR 16 HB2 -0.48 0.02 0.10 -0.04 3.06 2.65 1pseA1 TYR 16 HB3 -1.30 -0.03 0.01 -0.04 2.98 1.62 1pseA1 TYR 16 HD2 -0.58 -0.01 -0.02 -0.04 7.15 6.50 1pseA1 TYR 16 HE2 0.19 0.01 -0.01 -0.04 6.85 7.00 1pseA1 TRP 17 H -0.16 -0.02 -0.57 -0.55 7.97 6.67 1pseA1 TRP 17 HA -0.24 0.27 0.79 -0.75 4.62 4.69 1pseA1 TRP 17 HB2 -0.44 -0.04 -0.06 -0.04 3.23 2.65 1pseA1 TRP 17 HB3 -0.13 -0.02 0.05 -0.04 3.23 3.09 1pseA1 TRP 17 HD1 -0.53 0.21 -0.06 -0.04 7.22 6.80 1pseA1 TRP 17 HE1 -0.12 0.00 -0.15 -0.04 10.20 9.90 1pseA1 TRP 17 HE3 -1.88 -0.01 -0.18 -0.04 7.59 5.48 1pseA1 TRP 17 HZ2 0.11 -0.02 -0.32 -0.04 7.44 7.16 1pseA1 TRP 17 HZ3 -0.22 -0.01 -0.42 -0.04 7.13 6.44 1pseA1 TRP 17 HH2 0.01 -0.22 -0.24 -0.04 7.19 6.71 1pseA1 TYR 18 H 0.13 0.39 -0.23 -0.55 8.29 8.03 1pseA1 TYR 18 HA -0.02 -0.04 0.42 -0.75 4.56 4.16 1pseA1 TYR 18 HB2 -0.01 0.13 0.20 -0.04 3.06 3.34 1pseA1 TYR 18 HB3 -0.01 -0.03 0.19 -0.04 2.98 3.09 1pseA1 TYR 18 HD2 -0.03 -0.11 -0.10 -0.04 7.15 6.88 1pseA1 TYR 18 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 1pseA1 GLY 19 H -0.20 0.41 0.21 -0.55 8.43 8.30 1pseA1 GLY 19 HA2 -0.37 0.01 0.38 -0.51 4.01 3.53 1pseA1 GLY 19 HA3 -0.36 0.09 0.61 -0.51 4.01 3.84 1pseA1 ASP 20 H -0.00 0.25 -0.55 -0.55 8.40 7.55 1pseA1 ASP 20 HA -0.03 0.16 0.68 -0.75 4.63 4.68 1pseA1 ASP 20 HB2 0.06 0.04 -0.08 -0.04 2.71 2.69 1pseA1 ASP 20 HB3 0.12 -0.01 -0.00 -0.04 2.70 2.77 1pseA1 VAL 21 H -0.01 0.18 0.16 -0.55 8.24 8.02 1pseA1 VAL 21 HA -0.03 0.22 1.00 -0.75 4.13 4.56 1pseA1 VAL 21 HB -0.07 -0.03 0.05 -0.04 2.12 2.04 1pseA1 VAL 21 HG13 -0.08 0.03 -0.27 -0.04 0.97 0.61 1pseA1 VAL 21 HG23 -0.04 0.02 -0.25 -0.04 0.95 0.64 1pseA1 GLY 22 H -0.15 0.44 0.30 -0.55 8.43 8.47 1pseA1 GLY 22 HA2 -0.59 0.15 1.04 -0.51 4.01 4.11 1pseA1 GLY 22 HA3 -1.20 0.05 0.39 -0.51 4.01 2.74 1pseA1 THR 23 H -0.43 0.27 0.15 -0.55 8.28 7.72 1pseA1 THR 23 HA -0.15 0.20 0.66 -0.75 4.39 4.34 1pseA1 THR 23 HB -0.16 -0.05 0.13 -0.04 4.32 4.20 1pseA1 THR 23 HG23 -0.09 0.06 -0.12 -0.04 1.22 1.03 1pseA1 VAL 24 H -0.10 0.52 0.22 -0.55 8.24 8.33 1pseA1 VAL 24 HA -0.05 -0.01 0.38 -0.75 4.13 3.69 1pseA1 VAL 24 HB -0.03 -0.33 0.21 -0.04 2.12 1.93 1pseA1 VAL 24 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 1pseA1 VAL 24 HG23 -0.03 0.06 -0.00 -0.04 0.95 0.93 1pseA1 ALA 25 H -0.01 0.38 0.34 -0.55 8.40 8.56 1pseA1 ALA 25 HA -0.03 0.14 0.86 -0.75 4.34 4.56 1pseA1 ALA 25 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 1pseA1 SER 26 H 0.02 0.30 0.27 -0.55 8.46 8.51 1pseA1 SER 26 HA 0.01 0.03 0.42 -0.75 4.49 4.20 1pseA1 SER 26 HB2 0.01 0.08 -0.40 -0.04 3.95 3.59 1pseA1 SER 26 HB3 0.02 0.01 -0.08 -0.04 3.93 3.83 1pseA1 ILE 27 H 0.02 0.14 0.15 -0.55 8.25 8.00 1pseA1 ILE 27 HA 0.04 0.13 0.86 -0.75 4.18 4.46 1pseA1 ILE 27 HB 0.02 0.01 0.03 -0.04 1.89 1.91 1pseA1 ILE 27 HG12 0.03 0.11 -0.05 -0.04 1.49 1.53 1pseA1 ILE 27 HG13 0.04 -0.04 -0.08 -0.04 1.21 1.09 1pseA1 ILE 27 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1pseA1 ILE 27 HD13 0.02 0.02 -0.28 -0.04 0.88 0.60 1pseA1 ASP 28 H 0.04 0.13 -0.02 -0.55 8.40 8.00 1pseA1 ASP 28 HA 0.02 0.19 0.95 -0.75 4.63 5.03 1pseA1 ASP 28 HB2 0.03 0.30 0.15 -0.04 2.71 3.15 1pseA1 ASP 28 HB3 0.03 -0.23 0.24 -0.04 2.70 2.70 1pseA1 LYS 29 H 0.02 0.25 0.04 -0.55 8.42 8.17 1pseA1 LYS 29 HA 0.02 0.14 0.60 -0.75 4.32 4.33 1pseA1 LYS 29 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 1pseA1 LYS 29 HB3 0.01 0.03 0.21 -0.04 1.79 2.00 1pseA1 LYS 29 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1pseA1 LYS 29 HG3 0.01 0.02 0.02 -0.04 1.46 1.48 1pseA1 LYS 29 HD2 0.02 0.01 -0.05 -0.04 1.69 1.62 1pseA1 LYS 29 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.56 1pseA1 LYS 29 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1pseA1 LYS 29 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1pseA1 SER 30 H 0.02 0.23 -0.52 -0.55 8.46 7.64 1pseA1 SER 30 HA 0.01 0.23 0.80 -0.75 4.49 4.77 1pseA1 SER 30 HB2 0.01 0.02 -0.03 -0.04 3.95 3.90 1pseA1 SER 30 HB3 0.01 -0.18 0.09 -0.04 3.93 3.80 1pseA1 GLY 31 H 0.01 -0.00 0.13 -0.55 8.43 8.02 1pseA1 GLY 31 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 1pseA1 GLY 31 HA3 0.00 0.23 0.84 -0.51 4.01 4.57 1pseA1 ILE 32 H -0.00 -0.11 0.04 -0.55 8.25 7.63 1pseA1 ILE 32 HA -0.04 0.13 0.32 -0.75 4.18 3.84 1pseA1 ILE 32 HB -0.05 -0.13 0.11 -0.04 1.89 1.78 1pseA1 ILE 32 HG12 0.01 -0.09 -0.01 -0.04 1.49 1.36 1pseA1 ILE 32 HG13 0.00 -0.03 -0.48 -0.04 1.21 0.66 1pseA1 ILE 32 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.90 1pseA1 ILE 32 HD13 0.03 0.06 -0.24 -0.04 0.88 0.69 1pseA1 ILE 33 H -0.16 0.10 0.11 -0.55 8.25 7.75 1pseA1 ILE 33 HA -0.11 0.22 0.68 -0.75 4.18 4.22 1pseA1 ILE 33 HB -0.25 0.05 0.07 -0.04 1.89 1.72 1pseA1 ILE 33 HG12 -0.82 -0.05 -0.07 -0.04 1.49 0.51 1pseA1 ILE 33 HG13 -0.12 0.03 0.11 -0.04 1.21 1.18 1pseA1 ILE 33 HG23 -0.88 0.01 -0.03 -0.04 0.93 -0.02 1pseA1 ILE 33 HD13 -0.21 0.01 0.00 -0.04 0.88 0.64 1pseA1 TYR 34 H -0.12 0.01 -0.18 -0.55 8.29 7.46 1pseA1 TYR 34 HA 0.01 0.18 0.40 -0.75 4.56 4.40 1pseA1 TYR 34 HB2 -0.06 0.01 0.01 -0.04 3.06 2.98 1pseA1 TYR 34 HB3 -0.08 -0.06 -0.38 -0.04 2.98 2.41 1pseA1 TYR 34 HD2 -0.03 0.06 -0.09 -0.04 7.15 7.06 1pseA1 TYR 34 HE2 0.03 0.01 -0.03 -0.04 6.85 6.83 1pseA1 PRO 35 HA 0.05 0.09 0.48 -0.51 4.44 4.55 1pseA1 PRO 35 HB2 0.04 -0.02 0.21 -0.04 2.28 2.48 1pseA1 PRO 35 HB3 0.03 -0.15 0.13 -0.04 2.02 1.99 1pseA1 PRO 35 HG2 0.06 0.03 0.03 -0.04 2.03 2.10 1pseA1 PRO 35 HG3 0.04 0.11 -0.04 -0.04 2.03 2.10 1pseA1 PRO 35 HD2 0.11 0.11 0.04 -0.04 3.68 3.89 1pseA1 PRO 35 HD3 0.06 0.14 -0.79 -0.04 3.65 3.02 1pseA1 VAL 36 H 0.11 0.29 -0.11 -0.55 8.24 7.98 1pseA1 VAL 36 HA 0.06 0.10 0.81 -0.75 4.13 4.35 1pseA1 VAL 36 HB 0.13 0.18 0.10 -0.04 2.12 2.49 1pseA1 VAL 36 HG13 0.07 0.01 -0.23 -0.04 0.97 0.78 1pseA1 VAL 36 HG23 0.06 -0.03 -0.06 -0.04 0.95 0.88 1pseA1 ILE 37 H 0.06 0.47 0.29 -0.55 8.25 8.53 1pseA1 ILE 37 HA 0.10 0.32 0.90 -0.75 4.18 4.75 1pseA1 ILE 37 HB 0.05 -0.00 0.07 -0.04 1.89 1.97 1pseA1 ILE 37 HG12 0.06 -0.05 -0.10 -0.04 1.49 1.36 1pseA1 ILE 37 HG13 0.10 0.21 -0.12 -0.04 1.21 1.36 1pseA1 ILE 37 HG23 0.05 -0.02 -0.00 -0.04 0.93 0.91 1pseA1 ILE 37 HD13 0.03 -0.03 -0.19 -0.04 0.88 0.65 1pseA1 VAL 38 H 0.29 0.37 0.17 -0.55 8.24 8.52 1pseA1 VAL 38 HA -0.01 0.01 0.62 -0.75 4.13 4.00 1pseA1 VAL 38 HB 0.59 -0.05 -0.08 -0.04 2.12 2.53 1pseA1 VAL 38 HG13 -0.48 0.07 -0.19 -0.04 0.97 0.33 1pseA1 VAL 38 HG23 0.27 0.02 -0.21 -0.04 0.95 1.00 1pseA1 ARG 39 H -0.36 0.16 -0.11 -0.55 8.46 7.61 1pseA1 ARG 39 HA -0.09 0.28 0.93 -0.75 4.34 4.70 1pseA1 ARG 39 HB2 -0.12 0.06 0.05 -0.04 1.90 1.85 1pseA1 ARG 39 HB3 -0.25 -0.14 0.23 -0.04 1.80 1.61 1pseA1 ARG 39 HG2 -0.18 -0.10 -0.13 -0.04 1.67 1.22 1pseA1 ARG 39 HG3 -0.09 0.08 0.09 -0.04 1.67 1.70 1pseA1 ARG 39 HD2 -0.08 0.05 -0.01 -0.04 3.22 3.14 1pseA1 ARG 39 HD3 -0.10 -0.05 -0.02 -0.04 3.22 3.00 1pseA1 PHE 40 H -0.14 0.53 0.27 -0.55 8.34 8.46 1pseA1 PHE 40 HA -0.43 0.04 0.82 -0.75 4.62 4.29 1pseA1 PHE 40 HB2 -1.60 0.08 0.00 -0.04 3.15 1.59 1pseA1 PHE 40 HB3 -1.70 -0.10 0.00 -0.04 3.06 1.22 1pseA1 PHE 40 HD2 -0.39 0.09 -0.23 -0.04 7.28 6.72 1pseA1 PHE 40 HE2 0.22 -0.05 -0.19 -0.04 7.38 7.32 1pseA1 PHE 40 HZ 0.38 -0.02 -0.15 -0.04 7.32 7.49 1pseA1 ASN 41 H -0.21 0.15 0.17 -0.55 8.53 8.10 1pseA1 ASN 41 HA -0.08 0.09 0.44 -0.75 4.76 4.46 1pseA1 ASN 41 HB2 -0.10 -0.04 0.16 -0.04 2.88 2.86 1pseA1 ASN 41 HB3 -0.05 0.02 0.04 -0.04 2.79 2.76 1pseA1 ASN 41 HD21 -0.08 0.00 0.06 -0.04 7.03 6.97 1pseA1 ASN 41 HD22 -0.07 0.02 0.03 -0.04 7.74 7.67 1pseA1 LYS 42 H -0.26 -0.09 -0.31 -0.55 8.42 7.20 1pseA1 LYS 42 HA 0.07 0.04 0.37 -0.75 4.32 4.06 1pseA1 LYS 42 HB2 -0.19 -0.03 0.06 -0.04 1.87 1.67 1pseA1 LYS 42 HB3 0.18 -0.03 -0.12 -0.04 1.79 1.78 1pseA1 LYS 42 HG2 0.42 0.04 0.01 -0.04 1.46 1.89 1pseA1 LYS 42 HG3 0.54 0.03 0.11 -0.04 1.46 2.09 1pseA1 LYS 42 HD2 0.06 -0.04 0.03 -0.04 1.69 1.71 1pseA1 LYS 42 HD3 0.14 0.03 0.04 -0.04 1.68 1.84 1pseA1 LYS 42 HE2 0.23 -0.02 0.15 -0.04 2.99 3.31 1pseA1 LYS 42 HE3 0.11 0.05 0.06 -0.04 2.99 3.17 1pseA1 VAL 43 H 0.25 0.18 0.21 -0.55 8.24 8.33 1pseA1 VAL 43 HA 0.15 0.08 0.78 -0.75 4.13 4.39 1pseA1 VAL 43 HB 0.12 -0.03 -0.03 -0.04 2.12 2.14 1pseA1 VAL 43 HG13 -0.28 0.00 0.00 -0.04 0.97 0.65 1pseA1 VAL 43 HG23 0.09 0.07 -0.20 -0.04 0.95 0.86 1pseA1 ASN 44 H -0.32 0.11 0.24 -0.55 8.53 8.02 1pseA1 ASN 44 HA -0.13 0.22 0.98 -0.75 4.76 5.07 1pseA1 ASN 44 HB2 -0.18 0.02 -0.03 -0.04 2.88 2.64 1pseA1 ASN 44 HB3 -0.25 -0.08 0.15 -0.04 2.79 2.57 1pseA1 ASN 44 HD21 -0.58 0.01 0.02 -0.04 7.03 6.43 1pseA1 ASN 44 HD22 -0.32 0.10 0.04 -0.04 7.74 7.52 1pseA1 TYR 45 H 0.00 0.16 0.12 -0.55 8.29 8.02 1pseA1 TYR 45 HA -0.08 0.11 0.54 -0.75 4.56 4.38 1pseA1 TYR 45 HB2 0.03 0.00 -0.10 -0.04 3.06 2.95 1pseA1 TYR 45 HB3 0.06 0.02 0.18 -0.04 2.98 3.19 1pseA1 TYR 45 HD2 -0.25 -0.04 -0.05 -0.04 7.15 6.76 1pseA1 TYR 45 HE2 -0.16 -0.01 -0.10 -0.04 6.85 6.53 1pseA1 ASN 46 H 0.10 0.09 0.01 -0.55 8.53 8.18 1pseA1 ASN 46 HA 0.13 0.20 0.95 -0.75 4.76 5.29 1pseA1 ASN 46 HB2 0.02 0.06 0.08 -0.04 2.88 3.00 1pseA1 ASN 46 HB3 0.05 0.02 0.02 -0.04 2.79 2.84 1pseA1 ASN 46 HD21 -0.02 -0.16 0.11 -0.04 7.03 6.92 1pseA1 ASN 46 HD22 -0.19 0.06 0.11 -0.04 7.74 7.68 1pseA1 GLY 47 H 0.08 0.20 0.00 -0.55 8.43 8.16 1pseA1 GLY 47 HA2 -0.14 -0.00 0.37 -0.51 4.01 3.72 1pseA1 GLY 47 HA3 -0.04 0.10 0.45 -0.51 4.01 4.01 1pseA1 PHE 48 H -0.67 0.17 -0.03 -0.55 8.34 7.26 1pseA1 PHE 48 HA -0.04 0.22 0.79 -0.75 4.62 4.83 1pseA1 PHE 48 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 1pseA1 PHE 48 HB3 -0.03 -0.12 -0.20 -0.04 3.06 2.67 1pseA1 PHE 48 HD2 0.05 -0.08 -0.20 -0.04 7.28 7.01 1pseA1 PHE 48 HE2 0.10 -0.00 -0.03 -0.04 7.38 7.40 1pseA1 PHE 48 HZ 0.07 -0.04 -0.02 -0.04 7.32 7.30 1pseA1 SER 49 H -0.22 0.00 -0.22 -0.55 8.46 7.48 1pseA1 SER 49 HA -0.13 0.01 0.28 -0.75 4.49 3.89 1pseA1 SER 49 HB2 -0.01 -0.01 -0.34 -0.04 3.95 3.54 1pseA1 SER 49 HB3 0.02 0.15 0.08 -0.04 3.93 4.13 1pseA1 GLY 50 H -0.04 0.12 0.06 -0.55 8.43 8.02 1pseA1 GLY 50 HA2 -0.02 0.20 0.79 -0.51 4.01 4.46 1pseA1 GLY 50 HA3 -0.02 -0.02 0.38 -0.51 4.01 3.84 1pseA1 SER 51 H 0.21 0.47 -0.39 -0.55 8.46 8.20 1pseA1 SER 51 HA 0.09 0.03 0.66 -0.75 4.49 4.51 1pseA1 SER 51 HB2 0.05 -0.01 -0.23 -0.04 3.95 3.72 1pseA1 SER 51 HB3 0.08 0.03 0.07 -0.04 3.93 4.07 1pseA1 ALA 52 H 0.11 0.05 0.06 -0.55 8.40 8.07 1pseA1 ALA 52 HA 0.05 -0.01 0.35 -0.75 4.34 3.98 1pseA1 ALA 52 HB3 0.02 0.04 -0.08 -0.04 1.41 1.35 1pseA1 GLY 53 H -0.06 0.24 0.20 -0.55 8.43 8.27 1pseA1 GLY 53 HA2 -0.89 0.07 0.63 -0.51 4.01 3.31 1pseA1 GLY 53 HA3 -0.36 -0.03 0.30 -0.51 4.01 3.41 1pseA1 GLY 54 H -0.62 0.05 0.11 -0.55 8.43 7.43 1pseA1 GLY 54 HA2 -0.46 -0.22 0.61 -0.51 4.01 3.43 1pseA1 GLY 54 HA3 -0.61 0.06 0.50 -0.51 4.01 3.46 1pseA1 LEU 55 H -0.03 -0.05 0.15 -0.55 8.37 7.89 1pseA1 LEU 55 HA 0.01 0.22 0.68 -0.75 4.35 4.51 1pseA1 LEU 55 HB2 0.15 -0.12 0.09 -0.04 1.64 1.72 1pseA1 LEU 55 HB3 0.14 0.15 -0.06 -0.04 1.64 1.83 1pseA1 LEU 55 HG -0.12 -0.01 -0.03 -0.04 1.64 1.44 1pseA1 LEU 55 HD13 -0.02 0.05 -0.03 -0.04 0.93 0.88 1pseA1 LEU 55 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.59 1pseA1 ASN 56 H 0.42 -0.01 0.04 -0.55 8.53 8.43 1pseA1 ASN 56 HA 0.13 0.24 0.44 -0.75 4.76 4.82 1pseA1 ASN 56 HB2 0.08 0.15 0.36 -0.04 2.88 3.43 1pseA1 ASN 56 HB3 0.05 -0.03 0.12 -0.04 2.79 2.88 1pseA1 ASN 56 HD21 0.04 -0.00 -0.04 -0.04 7.03 6.98 1pseA1 ASN 56 HD22 0.02 0.01 -0.11 -0.04 7.74 7.62 1pseA1 THR 57 H 0.22 0.34 -0.68 -0.55 8.28 7.61 1pseA1 THR 57 HA 0.38 0.29 1.03 -0.75 4.39 5.33 1pseA1 THR 57 HB 0.14 0.06 -0.02 -0.04 4.32 4.45 1pseA1 THR 57 HG23 0.07 -0.00 -0.15 -0.04 1.22 1.10 1pseA1 ASN 58 H 0.71 0.28 0.07 -0.55 8.53 9.05 1pseA1 ASN 58 HA 0.04 0.18 0.79 -0.75 4.76 5.02 1pseA1 ASN 58 HB2 0.58 -0.01 -0.05 -0.04 2.88 3.36 1pseA1 ASN 58 HB3 -0.44 0.07 -0.01 -0.04 2.79 2.37 1pseA1 ASN 58 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.94 1pseA1 ASN 58 HD22 -0.63 -0.07 -0.04 -0.04 7.74 6.96 1pseA1 ASN 59 H -0.50 0.12 0.15 -0.55 8.53 7.76 1pseA1 ASN 59 HA -0.10 0.28 0.85 -0.75 4.76 5.04 1pseA1 ASN 59 HB2 -0.17 -0.08 0.10 -0.04 2.88 2.69 1pseA1 ASN 59 HB3 0.04 0.13 0.03 -0.04 2.79 2.94 1pseA1 ASN 59 HD21 -0.10 -0.15 -0.09 -0.04 7.03 6.65 1pseA1 ASN 59 HD22 -0.01 0.07 -0.15 -0.04 7.74 7.62 1pseA1 PHE 60 H 0.04 0.54 0.14 -0.55 8.34 8.51 1pseA1 PHE 60 HA -0.40 0.05 0.64 -0.75 4.62 4.15 1pseA1 PHE 60 HB2 0.03 0.05 -0.12 -0.04 3.15 3.07 1pseA1 PHE 60 HB3 -0.05 0.01 -0.10 -0.04 3.06 2.88 1pseA1 PHE 60 HD2 -0.04 -0.04 -0.11 -0.04 7.28 7.05 1pseA1 PHE 60 HE2 0.11 -0.04 -0.10 -0.04 7.38 7.31 1pseA1 PHE 60 HZ -0.03 -0.09 -0.10 -0.04 7.32 7.06 1pseA1 ALA 61 H 0.19 0.09 0.15 -0.55 8.40 8.28 1pseA1 ALA 61 HA 0.13 0.10 0.70 -0.75 4.34 4.52 1pseA1 ALA 61 HB3 -0.19 -0.01 0.20 -0.04 1.41 1.37 1pseA1 GLU 62 H -0.00 0.19 0.19 -0.55 8.60 8.44 1pseA1 GLU 62 HA 0.02 0.12 0.42 -0.75 4.29 4.10 1pseA1 GLU 62 HB2 0.10 -0.05 0.15 -0.04 2.09 2.25 1pseA1 GLU 62 HB3 0.05 0.12 0.03 -0.04 1.99 2.15 1pseA1 GLU 62 HG2 0.05 -0.00 0.04 -0.04 2.34 2.38 1pseA1 GLU 62 HG3 0.07 -0.03 0.13 -0.04 2.34 2.46 1pseA1 HIS 63 H -0.08 0.06 -0.00 -0.55 8.41 7.84 1pseA1 HIS 63 HA 0.04 0.18 0.43 -0.75 4.63 4.53 1pseA1 HIS 63 HB2 0.05 0.05 0.07 -0.04 3.26 3.39 1pseA1 HIS 63 HB3 0.05 0.01 0.10 -0.04 3.20 3.31 1pseA1 HIS 63 HD2 0.06 0.00 0.10 -0.04 6.97 7.08 1pseA1 HIS 63 HE1 0.14 0.01 -0.00 -0.04 7.75 7.86 1pseA1 GLU 64 H -0.40 -0.05 -0.78 -0.55 8.60 6.83 1pseA1 GLU 64 HA 0.03 0.13 0.44 -0.75 4.29 4.14 1pseA1 GLU 64 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 1pseA1 GLU 64 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1pseA1 GLU 64 HG2 -0.16 0.00 -0.09 -0.04 2.34 2.05 1pseA1 GLU 64 HG3 0.12 -0.10 0.08 -0.04 2.34 2.40 1pseA1 LEU 65 H -0.03 0.34 -0.35 -0.55 8.37 7.78 1pseA1 LEU 65 HA -0.08 0.08 0.69 -0.75 4.35 4.27 1pseA1 LEU 65 HB2 0.01 0.09 0.02 -0.04 1.64 1.72 1pseA1 LEU 65 HB3 -0.02 -0.12 -0.13 -0.04 1.64 1.34 1pseA1 LEU 65 HG 0.04 -0.05 -0.27 -0.04 1.64 1.31 1pseA1 LEU 65 HD13 0.10 0.01 -0.19 -0.04 0.93 0.81 1pseA1 LEU 65 HD23 -0.01 -0.02 -0.20 -0.04 0.89 0.62 1pseA1 GLU 66 H -0.04 0.30 -0.03 -0.55 8.60 8.28 1pseA1 GLU 66 HA 0.00 0.25 0.87 -0.75 4.29 4.66 1pseA1 GLU 66 HB2 -0.00 0.08 -0.04 -0.04 2.09 2.09 1pseA1 GLU 66 HB3 -0.02 -0.11 0.24 -0.04 1.99 2.07 1pseA1 GLU 66 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.18 1pseA1 GLU 66 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 1pseA1 VAL 67 H -0.00 0.27 -0.09 -0.55 8.24 7.86 1pseA1 VAL 67 HA -0.02 0.03 0.49 -0.75 4.13 3.88 1pseA1 VAL 67 HB -0.00 0.09 0.15 -0.04 2.12 2.32 1pseA1 VAL 67 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1pseA1 VAL 67 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 1pseA1 VAL 68 H -0.02 0.28 0.44 -0.55 8.24 8.38 1pseA1 VAL 68 HA -0.01 0.22 0.89 -0.75 4.13 4.48 1pseA1 VAL 68 HB -0.02 -0.00 0.06 -0.04 2.12 2.11 1pseA1 VAL 68 HG13 -0.02 0.04 -0.10 -0.04 0.97 0.86 1pseA1 VAL 68 HG23 -0.03 -0.03 0.05 -0.04 0.95 0.90 1pseA1 GLY 69 H -0.03 0.18 0.19 -0.55 8.43 8.23 1pseA1 GLY 69 HA2 -0.02 -0.09 0.25 -0.51 4.01 3.64 1pseA1 GLY 69 HA3 -0.02 0.20 0.41 -0.51 4.01 4.09