============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 9 0.840 26.354 11.266 41.289 -99.200 -91.000 PHE 39 1.000 15.747 11.633 25.241 -99.200 -91.000 PHE 40 1.000 23.423 10.116 25.837 -99.200 -91.000 PHE 50 1.000 25.697 1.067 36.821 -99.200 -91.000 HIS 53 0.900 34.356 -7.574 32.929 -99.200 -91.000 HIS 56 0.900 26.814 -6.675 42.990 -99.200 -91.000 TYR 60 0.840 34.011 7.705 37.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s0yE1 PRO 2 HA 0.05 -0.10 0.22 -0.51 4.44 4.10 1s0yE1 PRO 2 HB2 0.03 -0.03 -0.10 -0.04 2.28 2.14 1s0yE1 PRO 2 HB3 0.02 -0.03 0.05 -0.04 2.02 2.03 1s0yE1 PRO 2 HG2 0.02 -0.03 -0.08 -0.04 2.03 1.90 1s0yE1 PRO 2 HG3 0.01 -0.03 -0.05 -0.04 2.03 1.93 1s0yE1 PRO 2 HD2 0.03 0.03 -0.01 -0.04 3.68 3.68 1s0yE1 PRO 2 HD3 0.02 -0.06 0.04 -0.04 3.65 3.61 1s0yE1 MET 3 H 0.07 0.18 0.13 -0.55 8.47 8.30 1s0yE1 MET 3 HA 0.20 0.29 1.03 -0.75 4.52 5.28 1s0yE1 MET 3 HB2 0.13 -0.05 0.08 -0.04 2.15 2.27 1s0yE1 MET 3 HB3 0.29 0.00 -0.04 -0.04 2.03 2.25 1s0yE1 MET 3 HG2 0.15 -0.03 -0.06 -0.04 2.63 2.64 1s0yE1 MET 3 HG3 0.23 0.14 -0.12 -0.04 2.56 2.77 1s0yE1 MET 3 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 1s0yE1 ILE 4 H 0.11 0.81 0.38 -0.55 8.25 9.00 1s0yE1 ILE 4 HA 0.09 0.18 1.06 -0.75 4.18 4.76 1s0yE1 ILE 4 HB 0.06 -0.03 0.06 -0.04 1.89 1.95 1s0yE1 ILE 4 HG12 -0.09 -0.00 -0.10 -0.04 1.49 1.26 1s0yE1 ILE 4 HG13 0.01 0.07 -0.20 -0.04 1.21 1.04 1s0yE1 ILE 4 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1s0yE1 ILE 4 HD13 -0.02 -0.02 -0.26 -0.04 0.88 0.54 1s0yE1 SER 5 H 0.12 0.26 0.22 -0.55 8.46 8.50 1s0yE1 SER 5 HA 0.03 0.29 1.06 -0.75 4.49 5.11 1s0yE1 SER 5 HB2 0.03 0.00 -0.01 -0.04 3.95 3.94 1s0yE1 SER 5 HB3 0.08 -0.00 -0.10 -0.04 3.93 3.86 1s0yE1 CYS 6 H -0.03 0.65 0.35 -0.55 8.50 8.93 1s0yE1 CYS 6 HA 0.11 0.17 0.96 -0.75 4.58 5.07 1s0yE1 CYS 6 HB2 0.34 0.04 -0.12 -0.04 2.97 3.19 1s0yE1 CYS 6 HB3 0.16 -0.04 0.09 -0.04 2.97 3.14 1s0yE1 ASP 7 H 0.09 0.21 0.12 -0.55 8.40 8.27 1s0yE1 ASP 7 HA 0.13 0.25 0.96 -0.75 4.63 5.21 1s0yE1 ASP 7 HB2 0.12 -0.02 0.16 -0.04 2.71 2.93 1s0yE1 ASP 7 HB3 0.21 0.04 -0.02 -0.04 2.70 2.89 1s0yE1 MET 8 H 0.15 0.72 0.36 -0.55 8.47 9.16 1s0yE1 MET 8 HA -0.32 0.07 0.55 -0.75 4.52 4.07 1s0yE1 MET 8 HB2 -0.22 -0.06 0.09 -0.04 2.15 1.92 1s0yE1 MET 8 HB3 -0.06 0.07 -0.28 -0.04 2.03 1.71 1s0yE1 MET 8 HG2 -0.06 -0.01 -0.16 -0.04 2.63 2.36 1s0yE1 MET 8 HG3 -0.19 0.19 -0.27 -0.04 2.56 2.25 1s0yE1 MET 8 HE3 -0.10 -0.02 -0.10 -0.04 2.10 1.84 1s0yE1 ARG 9 H -0.70 0.09 0.11 -0.55 8.46 7.42 1s0yE1 ARG 9 HA -0.32 0.26 0.49 -0.75 4.34 4.02 1s0yE1 ARG 9 HB2 -0.25 -0.04 0.10 -0.04 1.90 1.67 1s0yE1 ARG 9 HB3 -0.05 -0.02 0.14 -0.04 1.80 1.83 1s0yE1 ARG 9 HG2 -0.25 0.03 -0.15 -0.04 1.67 1.26 1s0yE1 ARG 9 HG3 -0.75 -0.03 0.04 -0.04 1.67 0.89 1s0yE1 ARG 9 HD2 0.04 -0.11 0.06 -0.04 3.22 3.17 1s0yE1 ARG 9 HD3 -0.01 0.10 -0.00 -0.04 3.22 3.27 1s0yE1 TYR 10 H 0.15 0.35 0.26 -0.55 8.29 8.50 1s0yE1 TYR 10 HA -0.04 0.07 0.52 -0.75 4.56 4.35 1s0yE1 TYR 10 HB2 0.03 -0.03 -0.02 -0.04 3.06 3.00 1s0yE1 TYR 10 HB3 0.03 -0.04 0.01 -0.04 2.98 2.94 1s0yE1 TYR 10 HD2 0.03 0.00 -0.11 -0.04 7.15 7.03 1s0yE1 TYR 10 HE2 0.02 0.03 -0.02 -0.04 6.85 6.83 1s0yE1 GLY 11 H -0.94 0.16 0.11 -0.55 8.43 7.21 1s0yE1 GLY 11 HA2 -0.12 0.01 0.27 -0.51 4.01 3.66 1s0yE1 GLY 11 HA3 0.22 0.23 0.82 -0.51 4.01 4.77 1s0yE1 ARG 12 H -0.36 0.19 -0.08 -0.55 8.46 7.66 1s0yE1 ARG 12 HA -0.14 0.02 0.42 -0.75 4.34 3.89 1s0yE1 ARG 12 HB2 -0.28 0.07 0.07 -0.04 1.90 1.71 1s0yE1 ARG 12 HB3 -0.16 0.03 -0.08 -0.04 1.80 1.55 1s0yE1 ARG 12 HG2 -0.21 0.04 -0.06 -0.04 1.67 1.40 1s0yE1 ARG 12 HG3 -0.16 -0.07 0.01 -0.04 1.67 1.40 1s0yE1 ARG 12 HD2 -0.44 0.02 -0.05 -0.04 3.22 2.71 1s0yE1 ARG 12 HD3 -0.94 -0.03 -0.10 -0.04 3.22 2.10 1s0yE1 THR 13 H -0.03 0.05 0.19 -0.55 8.28 7.94 1s0yE1 THR 13 HA -0.06 0.26 0.55 -0.75 4.39 4.38 1s0yE1 THR 13 HB -0.01 -0.05 0.22 -0.04 4.32 4.44 1s0yE1 THR 13 HG23 0.01 0.06 0.09 -0.04 1.22 1.34 1s0yE1 ASP 14 H -0.03 0.21 0.18 -0.55 8.40 8.22 1s0yE1 ASP 14 HA -0.03 0.15 0.45 -0.75 4.63 4.44 1s0yE1 ASP 14 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 1s0yE1 ASP 14 HB3 -0.01 0.06 0.02 -0.04 2.70 2.73 1s0yE1 GLU 15 H -0.01 0.07 -0.08 -0.55 8.60 8.04 1s0yE1 GLU 15 HA -0.00 0.15 0.42 -0.75 4.29 4.10 1s0yE1 GLN 16 H -0.02 0.01 -0.26 -0.55 8.47 7.66 1s0yE1 GLN 16 HA -0.01 0.10 0.35 -0.75 4.36 4.04 1s0yE1 GLN 16 HB2 -0.04 0.04 0.09 -0.04 2.15 2.20 1s0yE1 GLN 16 HB3 -0.04 0.07 -0.03 -0.04 2.02 1.98 1s0yE1 GLN 16 HG2 -0.00 0.08 0.02 -0.04 2.40 2.46 1s0yE1 GLN 16 HG3 -0.00 -0.08 0.05 -0.04 2.39 2.31 1s0yE1 GLN 16 HE21 0.11 0.06 0.00 -0.04 6.97 7.11 1s0yE1 GLN 16 HE22 0.03 0.04 0.00 -0.04 7.69 7.72 1s0yE1 LYS 17 H -0.03 0.52 -0.22 -0.55 8.42 8.13 1s0yE1 LYS 17 HA 0.01 0.03 0.34 -0.75 4.32 3.95 1s0yE1 LYS 17 HB2 -0.02 0.06 0.12 -0.04 1.87 1.99 1s0yE1 LYS 17 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1s0yE1 LYS 17 HG2 -0.06 -0.04 -0.05 -0.04 1.46 1.27 1s0yE1 LYS 17 HG3 -0.07 0.24 -0.09 -0.04 1.46 1.50 1s0yE1 LYS 17 HD2 -0.06 -0.05 -0.12 -0.04 1.69 1.42 1s0yE1 LYS 17 HD3 -0.07 -0.01 -0.05 -0.04 1.68 1.51 1s0yE1 LYS 17 HE2 -0.12 -0.03 -0.08 -0.04 2.99 2.72 1s0yE1 LYS 17 HE3 -0.15 0.20 -0.14 -0.04 2.99 2.86 1s0yE1 ARG 18 H 0.00 0.53 -0.26 -0.55 8.46 8.17 1s0yE1 ARG 18 HA 0.03 0.03 0.47 -0.75 4.34 4.11 1s0yE1 ARG 18 HB2 0.00 0.08 0.19 -0.04 1.90 2.13 1s0yE1 ARG 18 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 1s0yE1 ARG 18 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1s0yE1 ARG 18 HG3 0.00 0.14 0.07 -0.04 1.67 1.84 1s0yE1 ARG 18 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1s0yE1 ARG 18 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1s0yE1 ALA 19 H -0.00 0.47 -0.18 -0.55 8.40 8.15 1s0yE1 ALA 19 HA -0.01 0.05 0.56 -0.75 4.34 4.19 1s0yE1 ALA 19 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 1s0yE1 LEU 20 H 0.01 0.43 -0.25 -0.55 8.37 8.01 1s0yE1 LEU 20 HA -0.04 0.03 0.41 -0.75 4.35 3.99 1s0yE1 LEU 20 HB2 0.02 0.14 0.11 -0.04 1.64 1.88 1s0yE1 LEU 20 HB3 0.12 0.08 0.09 -0.04 1.64 1.88 1s0yE1 LEU 20 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 1s0yE1 LEU 20 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.97 1s0yE1 LEU 20 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.72 1s0yE1 SER 21 H 0.07 0.55 -0.04 -0.55 8.46 8.49 1s0yE1 SER 21 HA -0.38 0.03 0.35 -0.75 4.49 3.74 1s0yE1 SER 21 HB2 0.12 0.00 0.00 -0.04 3.95 4.04 1s0yE1 SER 21 HB3 0.34 0.02 0.06 -0.04 3.93 4.31 1s0yE1 ALA 22 H -0.02 0.35 -0.35 -0.55 8.40 7.83 1s0yE1 ALA 22 HA -0.04 0.03 0.36 -0.75 4.34 3.93 1s0yE1 ALA 22 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1s0yE1 GLY 23 H -0.06 0.58 -0.15 -0.55 8.43 8.26 1s0yE1 GLY 23 HA2 -0.05 0.00 0.41 -0.51 4.01 3.86 1s0yE1 GLY 23 HA3 -0.06 0.07 0.33 -0.51 4.01 3.84 1s0yE1 LEU 24 H -0.17 0.67 -0.09 -0.55 8.37 8.23 1s0yE1 LEU 24 HA -0.15 -0.02 0.40 -0.75 4.35 3.82 1s0yE1 LEU 24 HB2 -0.48 0.17 0.14 -0.04 1.64 1.43 1s0yE1 LEU 24 HB3 -0.47 -0.01 -0.10 -0.04 1.64 1.01 1s0yE1 LEU 24 HG -0.28 -0.02 -0.03 -0.04 1.64 1.26 1s0yE1 LEU 24 HD13 -0.14 0.00 -0.02 -0.04 0.93 0.73 1s0yE1 LEU 24 HD23 -0.67 -0.00 -0.14 -0.04 0.89 0.04 1s0yE1 LEU 25 H -0.15 0.78 -0.15 -0.55 8.37 8.30 1s0yE1 LEU 25 HA -0.09 0.03 0.44 -0.75 4.35 3.97 1s0yE1 LEU 25 HB2 -0.07 0.20 0.12 -0.04 1.64 1.85 1s0yE1 LEU 25 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.47 1s0yE1 LEU 25 HG -0.03 -0.01 -0.00 -0.04 1.64 1.55 1s0yE1 LEU 25 HD13 -0.14 0.00 -0.16 -0.04 0.93 0.59 1s0yE1 LEU 25 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 1s0yE1 ARG 26 H -0.07 0.45 -0.33 -0.55 8.46 7.96 1s0yE1 ARG 26 HA -0.03 0.04 0.54 -0.75 4.34 4.13 1s0yE1 ARG 26 HB2 -0.04 0.12 0.15 -0.04 1.90 2.09 1s0yE1 ARG 26 HB3 -0.04 0.08 0.16 -0.04 1.80 1.95 1s0yE1 ARG 26 HG2 -0.02 -0.04 -0.04 -0.04 1.67 1.52 1s0yE1 ARG 26 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1s0yE1 ARG 26 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1s0yE1 ARG 26 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.15 1s0yE1 VAL 27 H -0.06 0.49 0.00 -0.55 8.24 8.12 1s0yE1 VAL 27 HA -0.03 0.03 0.40 -0.75 4.13 3.77 1s0yE1 VAL 27 HB -0.04 -0.02 0.01 -0.04 2.12 2.03 1s0yE1 VAL 27 HG13 -0.04 0.02 0.03 -0.04 0.97 0.94 1s0yE1 VAL 27 HG23 -0.07 0.04 0.08 -0.04 0.95 0.96 1s0yE1 ILE 28 H -0.06 0.48 -0.23 -0.55 8.25 7.90 1s0yE1 ILE 28 HA -0.03 0.03 0.44 -0.75 4.18 3.87 1s0yE1 ILE 28 HB -0.05 0.10 0.09 -0.04 1.89 1.98 1s0yE1 ILE 28 HG12 -0.06 -0.02 -0.08 -0.04 1.49 1.29 1s0yE1 ILE 28 HG13 -0.03 -0.03 -0.02 -0.04 1.21 1.09 1s0yE1 ILE 28 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 1s0yE1 ILE 28 HD13 -0.06 0.05 -0.06 -0.04 0.88 0.76 1s0yE1 SER 29 H -0.03 0.43 -0.28 -0.55 8.46 8.04 1s0yE1 SER 29 HA -0.01 0.12 0.38 -0.75 4.49 4.23 1s0yE1 SER 29 HB2 -0.02 0.07 0.24 -0.04 3.95 4.20 1s0yE1 SER 29 HB3 -0.01 -0.10 -0.05 -0.04 3.93 3.74 1s0yE1 GLU 30 H -0.02 0.68 -0.04 -0.55 8.60 8.67 1s0yE1 GLU 30 HA -0.01 0.02 0.36 -0.75 4.29 3.90 1s0yE1 GLU 30 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 1s0yE1 GLU 30 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 1s0yE1 GLU 30 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.27 1s0yE1 GLU 30 HG3 -0.02 0.11 0.08 -0.04 2.34 2.47 1s0yE1 ALA 31 H -0.02 0.36 -0.45 -0.55 8.40 7.75 1s0yE1 ALA 31 HA -0.01 0.07 0.64 -0.75 4.34 4.28 1s0yE1 ALA 31 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.43 1s0yE1 THR 32 H -0.01 0.61 0.06 -0.55 8.28 8.40 1s0yE1 THR 32 HA -0.00 0.14 0.84 -0.75 4.39 4.61 1s0yE1 THR 32 HB -0.00 0.15 0.13 -0.04 4.32 4.56 1s0yE1 THR 32 HG23 0.00 -0.05 -0.02 -0.04 1.22 1.11 1s0yE1 GLY 33 H -0.00 0.85 0.09 -0.55 8.43 8.81 1s0yE1 GLY 33 HA2 -0.00 0.01 0.31 -0.51 4.01 3.81 1s0yE1 GLY 33 HA3 -0.00 0.08 0.69 -0.51 4.01 4.28 1s0yE1 GLU 34 H 0.00 -0.00 -0.51 -0.55 8.60 7.55 1s0yE1 GLU 34 HA 0.01 0.06 0.38 -0.75 4.29 3.98 1s0yE1 GLU 34 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 1s0yE1 GLU 34 HB3 0.01 0.01 -0.15 -0.04 1.99 1.82 1s0yE1 GLU 34 HG2 0.02 0.12 -0.04 -0.04 2.34 2.40 1s0yE1 GLU 34 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1s0yE1 PRO 35 HA 0.00 0.16 0.56 -0.51 4.44 4.65 1s0yE1 PRO 35 HB2 0.01 -0.13 0.11 -0.04 2.28 2.23 1s0yE1 PRO 35 HB3 0.00 0.11 0.12 -0.04 2.02 2.22 1s0yE1 PRO 35 HG2 0.01 -0.12 -0.00 -0.04 2.03 1.88 1s0yE1 PRO 35 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 1s0yE1 PRO 35 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 1s0yE1 PRO 35 HD3 0.01 0.25 0.20 -0.04 3.65 4.06 1s0yE1 ARG 36 H 0.00 0.15 0.16 -0.55 8.46 8.22 1s0yE1 ARG 36 HA 0.01 0.14 0.38 -0.75 4.34 4.12 1s0yE1 GLU 37 H 0.02 0.02 -0.27 -0.55 8.60 7.81 1s0yE1 GLU 37 HA 0.03 0.10 0.41 -0.75 4.29 4.08 1s0yE1 ASN 38 H 0.02 0.41 -0.46 -0.55 8.53 7.96 1s0yE1 ASN 38 HA 0.04 0.16 0.82 -0.75 4.76 5.02 1s0yE1 ASN 38 HB2 0.02 0.07 0.02 -0.04 2.88 2.95 1s0yE1 ASN 38 HB3 0.03 0.02 0.16 -0.04 2.79 2.95 1s0yE1 ASN 38 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.88 1s0yE1 ASN 38 HD22 0.02 0.10 -0.05 -0.04 7.74 7.77 1s0yE1 ILE 39 H 0.05 0.35 -0.29 -0.55 8.25 7.81 1s0yE1 ILE 39 HA 0.08 0.41 1.07 -0.75 4.18 4.99 1s0yE1 ILE 39 HB 0.02 -0.01 0.10 -0.04 1.89 1.97 1s0yE1 ILE 39 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 1s0yE1 ILE 39 HG13 0.02 0.05 -0.38 -0.04 1.21 0.86 1s0yE1 ILE 39 HG23 0.00 -0.04 -0.25 -0.04 0.93 0.59 1s0yE1 ILE 39 HD13 -0.01 -0.04 -0.17 -0.04 0.88 0.62 1s0yE1 PHE 40 H 0.20 0.67 0.35 -0.55 8.34 9.00 1s0yE1 PHE 40 HA 0.07 0.18 1.01 -0.75 4.62 5.11 1s0yE1 PHE 40 HB2 0.03 0.03 0.00 -0.04 3.15 3.18 1s0yE1 PHE 40 HB3 0.04 0.01 0.16 -0.04 3.06 3.23 1s0yE1 PHE 40 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1s0yE1 PHE 40 HE2 -0.00 -0.03 -0.09 -0.04 7.38 7.22 1s0yE1 PHE 40 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.11 1s0yE1 PHE 41 H -0.55 0.23 0.18 -0.55 8.34 7.65 1s0yE1 PHE 41 HA -0.44 0.37 1.06 -0.75 4.62 4.85 1s0yE1 PHE 41 HB2 -0.17 0.03 -0.19 -0.04 3.15 2.78 1s0yE1 PHE 41 HB3 -0.22 -0.03 0.03 -0.04 3.06 2.80 1s0yE1 PHE 41 HD2 -0.13 0.10 -0.11 -0.04 7.28 7.10 1s0yE1 PHE 41 HE2 -0.07 -0.03 -0.26 -0.04 7.38 6.98 1s0yE1 PHE 41 HZ -0.06 -0.03 -0.18 -0.04 7.32 7.01 1s0yE1 VAL 42 H -0.43 0.67 0.38 -0.55 8.24 8.30 1s0yE1 VAL 42 HA -0.56 0.16 0.97 -0.75 4.13 3.94 1s0yE1 VAL 42 HB -0.06 0.03 -0.07 -0.04 2.12 1.97 1s0yE1 VAL 42 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 1s0yE1 VAL 42 HG23 -0.05 -0.00 -0.15 -0.04 0.95 0.71 1s0yE1 ILE 43 H -0.36 0.20 0.19 -0.55 8.25 7.74 1s0yE1 ILE 43 HA -0.25 0.24 0.95 -0.75 4.18 4.37 1s0yE1 ILE 43 HB -0.21 -0.03 0.10 -0.04 1.89 1.70 1s0yE1 ILE 43 HG12 -0.29 0.05 -0.09 -0.04 1.49 1.12 1s0yE1 ILE 43 HG13 -0.92 -0.07 -0.25 -0.04 1.21 -0.07 1s0yE1 ILE 43 HG23 -0.09 0.00 -0.15 -0.04 0.93 0.65 1s0yE1 ILE 43 HD13 -0.07 0.00 -0.05 -0.04 0.88 0.72 1s0yE1 ARG 44 H -0.02 0.81 0.38 -0.55 8.46 9.07 1s0yE1 ARG 44 HA 0.01 0.12 0.93 -0.75 4.34 4.65 1s0yE1 ARG 44 HB2 0.05 -0.05 0.11 -0.04 1.90 1.96 1s0yE1 ARG 44 HB3 0.04 0.04 -0.00 -0.04 1.80 1.84 1s0yE1 ARG 44 HG2 0.01 0.05 -0.09 -0.04 1.67 1.59 1s0yE1 ARG 44 HG3 -0.01 -0.06 -0.39 -0.04 1.67 1.17 1s0yE1 ARG 44 HD2 0.02 -0.03 -0.12 -0.04 3.22 3.05 1s0yE1 ARG 44 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1s0yE1 GLU 45 H 0.07 0.14 0.15 -0.55 8.60 8.42 1s0yE1 GLU 45 HA 0.14 0.54 1.03 -0.75 4.29 5.25 1s0yE1 GLU 45 HB2 0.18 -0.02 0.05 -0.04 2.09 2.26 1s0yE1 GLU 45 HB3 0.26 -0.10 -0.00 -0.04 1.99 2.11 1s0yE1 GLU 45 HG2 -0.03 0.14 -0.15 -0.04 2.34 2.26 1s0yE1 GLU 45 HG3 0.01 -0.05 -0.29 -0.04 2.34 1.97 1s0yE1 GLY 46 H 0.23 0.37 0.27 -0.55 8.43 8.75 1s0yE1 GLY 46 HA2 0.14 0.07 0.52 -0.51 4.01 4.23 1s0yE1 GLY 46 HA3 0.26 0.12 0.28 -0.51 4.01 4.16 1s0yE1 SER 47 H 0.12 0.14 0.15 -0.55 8.46 8.33 1s0yE1 SER 47 HA 0.14 0.08 0.63 -0.75 4.49 4.59 1s0yE1 SER 47 HB2 0.08 -0.05 0.20 -0.04 3.95 4.15 1s0yE1 SER 47 HB3 0.05 0.07 0.16 -0.04 3.93 4.18 1s0yE1 GLY 48 H 0.12 0.09 0.17 -0.55 8.43 8.25 1s0yE1 GLY 48 HA2 0.14 0.05 0.26 -0.51 4.01 3.96 1s0yE1 GLY 48 HA3 0.12 0.18 -0.15 -0.51 4.01 3.65 1s0yE1 ILE 49 H 0.13 -0.04 -0.22 -0.55 8.25 7.56 1s0yE1 ILE 49 HA 0.19 0.15 0.38 -0.75 4.18 4.14 1s0yE1 ILE 49 HB 0.05 -0.01 0.07 -0.04 1.89 1.96 1s0yE1 ILE 49 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.40 1s0yE1 ILE 49 HG13 0.05 0.03 -0.05 -0.04 1.21 1.21 1s0yE1 ILE 49 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.83 1s0yE1 ILE 49 HD13 -0.15 0.01 0.03 -0.04 0.88 0.72 1s0yE1 ASN 50 H 0.21 0.30 -0.42 -0.55 8.53 8.08 1s0yE1 ASN 50 HA 0.04 0.12 0.51 -0.75 4.76 4.68 1s0yE1 ASN 50 HB2 0.07 0.08 -0.07 -0.04 2.88 2.92 1s0yE1 ASN 50 HB3 -0.17 0.00 0.09 -0.04 2.79 2.67 1s0yE1 ASN 50 HD21 0.04 -0.01 0.04 -0.04 7.03 7.06 1s0yE1 ASN 50 HD22 0.08 -0.03 0.05 -0.04 7.74 7.80 1s0yE1 PHE 51 H 0.31 0.49 -0.41 -0.55 8.34 8.18 1s0yE1 PHE 51 HA -0.00 0.16 0.98 -0.75 4.62 5.00 1s0yE1 PHE 51 HB2 0.04 0.06 0.12 -0.04 3.15 3.33 1s0yE1 PHE 51 HB3 0.01 -0.01 -0.08 -0.04 3.06 2.95 1s0yE1 PHE 51 HD2 0.03 0.08 -0.19 -0.04 7.28 7.15 1s0yE1 PHE 51 HE2 0.02 0.00 -0.41 -0.04 7.38 6.96 1s0yE1 PHE 51 HZ 0.01 0.08 -0.30 -0.04 7.32 7.08 1s0yE1 VAL 52 H -0.04 0.20 0.07 -0.55 8.24 7.92 1s0yE1 VAL 52 HA -0.10 0.33 0.90 -0.75 4.13 4.51 1s0yE1 VAL 52 HB -0.13 -0.01 0.07 -0.04 2.12 2.01 1s0yE1 VAL 52 HG13 -0.16 -0.04 -0.30 -0.04 0.97 0.43 1s0yE1 VAL 52 HG23 -0.55 0.01 -0.25 -0.04 0.95 0.11 1s0yE1 GLU 53 H 0.04 0.75 0.21 -0.55 8.60 9.06 1s0yE1 GLU 53 HA -0.08 0.13 0.94 -0.75 4.29 4.53 1s0yE1 GLU 53 HB2 0.15 0.07 0.03 -0.04 2.09 2.30 1s0yE1 GLU 53 HB3 0.01 -0.01 0.02 -0.04 1.99 1.96 1s0yE1 GLU 53 HG2 0.01 0.08 -0.09 -0.04 2.34 2.30 1s0yE1 GLU 53 HG3 0.10 -0.05 -0.37 -0.04 2.34 1.98 1s0yE1 HIS 54 H -0.31 0.16 0.13 -0.55 8.41 7.85 1s0yE1 HIS 54 HA 0.00 0.02 0.32 -0.75 4.63 4.22 1s0yE1 HIS 54 HB2 0.01 0.17 -0.00 -0.04 3.26 3.40 1s0yE1 HIS 54 HB3 0.01 0.01 0.15 -0.04 3.20 3.33 1s0yE1 HIS 54 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 1s0yE1 HIS 54 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 1s0yE1 GLY 55 H -0.01 0.02 -0.35 -0.55 8.43 7.54 1s0yE1 GLY 55 HA2 -0.01 -0.03 0.17 -0.51 4.01 3.63 1s0yE1 GLY 55 HA3 0.03 0.05 0.32 -0.51 4.01 3.89 1s0yE1 GLU 56 H 0.01 0.19 -0.31 -0.55 8.60 7.94 1s0yE1 GLU 56 HA 0.07 0.02 0.59 -0.75 4.29 4.22 1s0yE1 GLU 56 HB2 0.08 0.07 -0.04 -0.04 2.09 2.15 1s0yE1 GLU 56 HB3 0.08 0.03 -0.02 -0.04 1.99 2.04 1s0yE1 GLU 56 HG2 0.06 0.16 -0.49 -0.04 2.34 2.03 1s0yE1 GLU 56 HG3 0.05 -0.08 -0.05 -0.04 2.34 2.22 1s0yE1 HIS 57 H 0.24 0.08 0.11 -0.55 8.41 8.30 1s0yE1 HIS 57 HA 0.08 0.23 0.58 -0.75 4.63 4.76 1s0yE1 HIS 57 HB2 0.04 -0.07 0.09 -0.04 3.26 3.29 1s0yE1 HIS 57 HB3 0.06 0.06 0.03 -0.04 3.20 3.32 1s0yE1 HIS 57 HD2 0.03 -0.03 0.02 -0.04 6.97 6.95 1s0yE1 HIS 57 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 1s0yE1 LEU 58 H 0.17 0.59 0.38 -0.55 8.37 8.97 1s0yE1 LEU 58 HA 0.10 0.13 0.63 -0.75 4.35 4.46 1s0yE1 LEU 58 HB2 0.12 -0.06 0.16 -0.04 1.64 1.81 1s0yE1 LEU 58 HB3 0.08 0.02 0.11 -0.04 1.64 1.81 1s0yE1 LEU 58 HG 0.18 0.09 -0.01 -0.04 1.64 1.87 1s0yE1 LEU 58 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.86 1s0yE1 LEU 58 HD23 0.10 -0.00 -0.07 -0.04 0.89 0.88 1s0yE1 PRO 59 HA 0.06 0.02 0.51 -0.51 4.44 4.52 1s0yE1 PRO 59 HB2 0.02 0.07 0.07 -0.04 2.28 2.40 1s0yE1 PRO 59 HB3 0.03 0.02 0.10 -0.04 2.02 2.14 1s0yE1 PRO 59 HG2 0.03 0.04 -0.03 -0.04 2.03 2.03 1s0yE1 PRO 59 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 1s0yE1 PRO 59 HD2 0.06 0.06 0.21 -0.04 3.68 3.97 1s0yE1 PRO 59 HD3 0.06 0.19 0.17 -0.04 3.65 4.02 1s0yE1 ASP 60 H 0.05 0.08 0.17 -0.55 8.40 8.15 1s0yE1 ASP 60 HA 0.09 -0.19 0.56 -0.75 4.63 4.34 1s0yE1 ASP 60 HB2 0.04 0.03 0.13 -0.04 2.71 2.88 1s0yE1 ASP 60 HB3 0.08 0.14 0.08 -0.04 2.70 2.95 1s0yE1 TYR 61 H 0.18 0.03 0.22 -0.55 8.29 8.16 1s0yE1 TYR 61 HA -0.02 0.10 0.44 -0.75 4.56 4.33 1s0yE1 TYR 61 HB2 -0.06 -0.05 0.09 -0.04 3.06 2.99 1s0yE1 TYR 61 HB3 -0.02 0.31 0.16 -0.04 2.98 3.38 1s0yE1 TYR 61 HD2 -0.05 -0.02 -0.12 -0.04 7.15 6.92 1s0yE1 TYR 61 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.62 1s0yE1 VAL 62 H -0.90 0.25 0.05 -0.55 8.24 7.09 1s0yE1 VAL 62 HA -0.20 0.21 0.57 -0.75 4.13 3.95 1s0yE1 VAL 62 HB -0.20 0.01 -0.00 -0.04 2.12 1.89 1s0yE1 VAL 62 HG13 -0.11 -0.00 0.03 -0.04 0.97 0.85 1s0yE1 VAL 62 HG23 -0.06 0.03 -0.28 -0.04 0.95 0.60