============================================================================= 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 8 1.040 9.249 30.281 7.288 -99.200 -91.000 TRP6 8 1.020 11.073 30.263 8.805 -99.200 -91.000 HIS 19 0.900 17.480 39.338 3.951 -99.200 -91.000 TRP 25 1.040 16.127 32.462 16.984 -99.200 -91.000 TRP6 25 1.020 14.040 31.790 17.855 -99.200 -91.000 PHE 28 1.000 11.705 20.295 9.113 -99.200 -91.000 TYR 36 0.840 18.486 24.986 5.266 -99.200 -91.000 PHE 43 1.000 19.857 29.831 4.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hshB1 GLY -1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 3hshB1 GLY -1 HA3 0.01 -0.03 0.16 -0.51 4.01 3.64 3hshB1 SER 0 H -0.00 0.21 0.15 -0.55 8.46 8.27 3hshB1 SER 0 HA -0.10 0.14 0.86 -0.75 4.49 4.64 3hshB1 SER 0 HB2 -0.03 -0.05 0.05 -0.04 3.95 3.87 3hshB1 SER 0 HB3 -0.10 0.09 0.01 -0.04 3.93 3.89 3hshB1 SER 1 H -0.32 0.10 0.02 -0.55 8.46 7.71 3hshB1 SER 1 HA -0.75 0.20 0.79 -0.75 4.49 3.97 3hshB1 SER 1 HB2 -1.99 -0.03 -0.01 -0.04 3.95 1.88 3hshB1 SER 1 HB3 -0.46 0.06 -0.16 -0.04 3.93 3.34 3hshB1 GLY 2 H -1.31 0.33 0.27 -0.55 8.43 7.17 3hshB1 GLY 2 HA2 -0.40 0.04 0.37 -0.51 4.01 3.51 3hshB1 GLY 2 HA3 -0.69 0.11 0.53 -0.51 4.01 3.45 3hshB1 VAL 3 H 0.10 0.26 0.18 -0.55 8.24 8.23 3hshB1 VAL 3 HA 0.23 0.25 1.08 -0.75 4.13 4.93 3hshB1 VAL 3 HB 0.06 -0.02 0.04 -0.04 2.12 2.16 3hshB1 VAL 3 HG13 0.11 0.00 -0.20 -0.04 0.97 0.84 3hshB1 VAL 3 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 3hshB1 ARG 4 H 0.32 0.73 0.36 -0.55 8.46 9.32 3hshB1 ARG 4 HA -0.05 0.15 0.90 -0.75 4.34 4.58 3hshB1 ARG 4 HB2 0.28 0.04 0.10 -0.04 1.90 2.28 3hshB1 ARG 4 HB3 -0.72 -0.00 0.02 -0.04 1.80 1.06 3hshB1 ARG 4 HG2 0.19 -0.05 -0.26 -0.04 1.67 1.51 3hshB1 ARG 4 HG3 -0.10 0.03 -0.07 -0.04 1.67 1.49 3hshB1 ARG 4 HD2 -0.21 0.00 0.03 -0.04 3.22 3.00 3hshB1 ARG 4 HD3 -0.35 0.02 -0.05 -0.04 3.22 2.80 3hshB1 LEU 5 H -0.37 0.24 0.22 -0.55 8.37 7.91 3hshB1 LEU 5 HA 0.29 0.25 0.96 -0.75 4.35 5.10 3hshB1 LEU 5 HB2 0.37 0.04 0.12 -0.04 1.64 2.12 3hshB1 LEU 5 HB3 0.17 0.01 -0.17 -0.04 1.64 1.61 3hshB1 LEU 5 HG -0.02 -0.04 -0.19 -0.04 1.64 1.35 3hshB1 LEU 5 HD13 0.19 -0.00 -0.10 -0.04 0.93 0.98 3hshB1 LEU 5 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 3hshB1 TRP 6 H 0.43 0.62 0.38 -0.55 7.97 8.86 3hshB1 TRP 6 HA 0.01 0.22 0.75 -0.75 4.62 4.85 3hshB1 TRP 6 HB2 -0.04 0.01 0.01 -0.04 3.23 3.17 3hshB1 TRP 6 HB3 -0.03 -0.19 0.08 -0.04 3.23 3.05 3hshB1 TRP 6 HD1 -0.03 -0.08 -0.14 -0.04 7.22 6.93 3hshB1 TRP 6 HE1 -0.04 0.05 -0.09 -0.04 10.20 10.08 3hshB1 TRP 6 HE3 0.00 0.06 -0.26 -0.04 7.59 7.35 3hshB1 TRP 6 HZ2 -0.08 0.07 -0.13 -0.04 7.44 7.26 3hshB1 TRP 6 HZ3 0.02 0.04 -0.19 -0.04 7.13 6.96 3hshB1 TRP 6 HH2 -0.07 0.07 -0.13 -0.04 7.19 7.02 3hshB1 ALA 7 H 0.18 0.21 0.17 -0.55 8.40 8.42 3hshB1 ALA 7 HA 0.08 0.12 0.47 -0.75 4.34 4.26 3hshB1 ALA 7 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 3hshB1 THR 8 H 0.13 0.17 0.02 -0.55 8.28 8.05 3hshB1 THR 8 HA 0.01 0.13 0.92 -0.75 4.39 4.70 3hshB1 THR 8 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 3hshB1 THR 8 HG23 0.03 0.05 -0.16 -0.04 1.22 1.10 3hshB1 ARG 9 H -0.03 0.23 0.15 -0.55 8.46 8.26 3hshB1 ARG 9 HA -0.13 0.13 0.39 -0.75 4.34 3.97 3hshB1 ARG 9 HB2 -0.02 0.00 0.11 -0.04 1.90 1.95 3hshB1 ARG 9 HB3 -0.04 0.05 0.06 -0.04 1.80 1.83 3hshB1 ARG 9 HG2 -0.09 0.03 -0.06 -0.04 1.67 1.51 3hshB1 ARG 9 HG3 -0.17 0.00 0.02 -0.04 1.67 1.49 3hshB1 ARG 9 HD2 0.10 -0.00 -0.04 -0.04 3.22 3.24 3hshB1 ARG 9 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 3hshB1 GLN 10 H -0.04 0.04 -0.20 -0.55 8.47 7.72 3hshB1 GLN 10 HA -0.07 0.16 0.38 -0.75 4.36 4.07 3hshB1 GLN 10 HB2 -0.02 -0.05 0.02 -0.04 2.15 2.06 3hshB1 GLN 10 HB3 -0.03 0.11 -0.00 -0.04 2.02 2.06 3hshB1 GLN 10 HG2 -0.01 0.11 0.01 -0.04 2.40 2.46 3hshB1 GLN 10 HG3 -0.03 0.04 0.00 -0.04 2.39 2.36 3hshB1 GLN 10 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 3hshB1 GLN 10 HE22 -0.00 0.09 0.01 -0.04 7.69 7.75 3hshB1 ALA 11 H -0.03 0.02 -0.23 -0.55 8.40 7.62 3hshB1 ALA 11 HA -0.01 0.14 0.43 -0.75 4.34 4.14 3hshB1 ALA 11 HB3 0.17 0.00 0.09 -0.04 1.41 1.63 3hshB1 MET 12 H -0.29 0.25 -0.32 -0.55 8.47 7.56 3hshB1 MET 12 HA -2.23 0.08 0.29 -0.75 4.52 1.91 3hshB1 MET 12 HB2 -0.56 -0.05 -0.01 -0.04 2.15 1.49 3hshB1 MET 12 HB3 -0.52 0.06 0.09 -0.04 2.03 1.62 3hshB1 MET 12 HG2 -2.02 0.02 -0.12 -0.04 2.63 0.47 3hshB1 MET 12 HG3 -0.68 -0.01 -0.21 -0.04 2.56 1.62 3hshB1 MET 12 HE3 -0.76 -0.01 -0.13 -0.04 2.10 1.16 3hshB1 LEU 13 H -0.33 0.55 -0.11 -0.55 8.37 7.93 3hshB1 LEU 13 HA -0.32 0.02 0.36 -0.75 4.35 3.66 3hshB1 LEU 13 HB2 -0.13 0.08 0.08 -0.04 1.64 1.63 3hshB1 LEU 13 HB3 -0.09 -0.00 0.02 -0.04 1.64 1.53 3hshB1 LEU 13 HG -0.22 0.14 0.06 -0.04 1.64 1.58 3hshB1 LEU 13 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3hshB1 LEU 13 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 3hshB1 GLY 14 H -0.19 0.28 -0.51 -0.55 8.43 7.46 3hshB1 GLY 14 HA2 -0.05 0.04 0.40 -0.51 4.01 3.88 3hshB1 GLY 14 HA3 -0.06 0.03 0.30 -0.51 4.01 3.77 3hshB1 GLN 15 H -0.25 0.40 -0.42 -0.55 8.47 7.65 3hshB1 GLN 15 HA 0.01 0.21 0.94 -0.75 4.36 4.76 3hshB1 GLN 15 HB2 0.10 0.05 0.02 -0.04 2.15 2.27 3hshB1 GLN 15 HB3 0.20 -0.03 0.07 -0.04 2.02 2.22 3hshB1 GLN 15 HG2 0.08 0.06 -0.15 -0.04 2.40 2.35 3hshB1 GLN 15 HG3 0.10 0.01 -0.20 -0.04 2.39 2.26 3hshB1 GLN 15 HE21 0.10 -0.02 -0.02 -0.04 6.97 6.99 3hshB1 GLN 15 HE22 0.09 0.02 -0.03 -0.04 7.69 7.72 3hshB1 VAL 16 H -0.19 0.29 -0.12 -0.55 8.24 7.66 3hshB1 VAL 16 HA -0.23 0.04 0.13 -0.75 4.13 3.31 3hshB1 VAL 16 HB -0.51 0.05 -0.02 -0.04 2.12 1.59 3hshB1 VAL 16 HG13 -0.16 0.06 -0.02 -0.04 0.97 0.82 3hshB1 VAL 16 HG23 -0.36 -0.00 -0.09 -0.04 0.95 0.46 3hshB1 HIS 17 H 0.15 0.13 -0.27 -0.55 8.41 7.87 3hshB1 HIS 17 HA -0.01 0.06 0.38 -0.75 4.63 4.30 3hshB1 HIS 17 HB2 -0.03 0.01 -0.00 -0.04 3.26 3.20 3hshB1 HIS 17 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.13 3hshB1 HIS 17 HD2 -0.00 -0.00 0.01 -0.04 6.97 6.93 3hshB1 HIS 17 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 3hshB1 GLU 18 H 0.05 0.33 -0.35 -0.55 8.60 8.08 3hshB1 GLU 18 HA 0.02 0.08 0.47 -0.75 4.29 4.11 3hshB1 GLU 18 HB2 0.03 0.12 0.06 -0.04 2.09 2.26 3hshB1 GLU 18 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.00 3hshB1 GLU 18 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 3hshB1 GLU 18 HG3 0.04 -0.09 -0.05 -0.04 2.34 2.20 3hshB1 VAL 19 H -0.01 0.35 -0.37 -0.55 8.24 7.65 3hshB1 VAL 19 HA -0.17 0.09 0.70 -0.75 4.13 4.00 3hshB1 VAL 19 HB -0.00 0.07 0.08 -0.04 2.12 2.22 3hshB1 VAL 19 HG13 0.07 0.02 -0.12 -0.04 0.97 0.91 3hshB1 VAL 19 HG23 0.16 -0.01 -0.11 -0.04 0.95 0.94 3hshB1 PRO 20 HA 0.05 0.08 0.44 -0.51 4.44 4.51 3hshB1 PRO 20 HB2 0.37 0.07 -0.07 -0.04 2.28 2.61 3hshB1 PRO 20 HB3 0.13 -0.01 0.09 -0.04 2.02 2.19 3hshB1 PRO 20 HG2 -0.19 0.01 0.06 -0.04 2.03 1.87 3hshB1 PRO 20 HG3 -0.10 0.07 0.05 -0.04 2.03 2.01 3hshB1 PRO 20 HD2 -1.05 0.00 0.16 -0.04 3.68 2.76 3hshB1 PRO 20 HD3 -0.40 0.28 0.32 -0.04 3.65 3.80 3hshB1 GLU 21 H 0.12 0.06 0.11 -0.55 8.60 8.35 3hshB1 GLU 21 HA 0.14 0.09 0.23 -0.75 4.29 4.01 3hshB1 GLU 21 HB2 0.10 -0.02 0.07 -0.04 2.09 2.19 3hshB1 GLU 21 HB3 0.09 0.01 -0.02 -0.04 1.99 2.03 3hshB1 GLU 21 HG2 0.07 0.10 -0.41 -0.04 2.34 2.05 3hshB1 GLU 21 HG3 0.07 0.01 -0.01 -0.04 2.34 2.37 3hshB1 GLY 22 H 0.15 0.69 0.30 -0.55 8.43 9.03 3hshB1 GLY 22 HA2 0.07 -0.02 0.34 -0.51 4.01 3.88 3hshB1 GLY 22 HA3 0.06 0.12 0.54 -0.51 4.01 4.22 3hshB1 TRP 23 H 0.47 0.40 -0.23 -0.55 7.97 8.06 3hshB1 TRP 23 HA 0.06 0.09 0.97 -0.75 4.62 4.98 3hshB1 TRP 23 HB2 0.08 0.11 0.07 -0.04 3.23 3.46 3hshB1 TRP 23 HB3 0.10 0.03 -0.03 -0.04 3.23 3.29 3hshB1 TRP 23 HD1 0.05 0.16 -0.31 -0.04 7.22 7.08 3hshB1 TRP 23 HE1 0.03 0.05 -0.01 -0.04 10.20 10.24 3hshB1 TRP 23 HE3 0.04 0.03 -0.43 -0.04 7.59 7.19 3hshB1 TRP 23 HZ2 0.02 0.06 -0.07 -0.04 7.44 7.41 3hshB1 TRP 23 HZ3 -0.01 0.00 -0.21 -0.04 7.13 6.88 3hshB1 TRP 23 HH2 0.00 0.01 -0.13 -0.04 7.19 7.03 3hshB1 LEU 24 H 0.12 0.51 0.45 -0.55 8.37 8.90 3hshB1 LEU 24 HA 0.20 0.22 1.12 -0.75 4.35 5.14 3hshB1 LEU 24 HB2 0.10 -0.00 0.19 -0.04 1.64 1.88 3hshB1 LEU 24 HB3 0.16 -0.04 0.02 -0.04 1.64 1.73 3hshB1 LEU 24 HG 0.10 0.05 0.03 -0.04 1.64 1.78 3hshB1 LEU 24 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3hshB1 LEU 24 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 3hshB1 ILE 25 H 0.27 0.60 0.38 -0.55 8.25 8.95 3hshB1 ILE 25 HA 0.46 0.24 0.91 -0.75 4.18 5.04 3hshB1 ILE 25 HB 0.22 -0.07 -0.01 -0.04 1.89 1.99 3hshB1 ILE 25 HG12 0.34 0.02 -0.20 -0.04 1.49 1.61 3hshB1 ILE 25 HG13 0.26 0.03 -0.62 -0.04 1.21 0.84 3hshB1 ILE 25 HG23 0.03 -0.02 -0.33 -0.04 0.93 0.56 3hshB1 ILE 25 HD13 -0.16 -0.00 -0.19 -0.04 0.88 0.48 3hshB1 PHE 26 H 0.48 0.62 0.40 -0.55 8.34 9.28 3hshB1 PHE 26 HA 0.17 0.34 1.12 -0.75 4.62 5.50 3hshB1 PHE 26 HB2 0.11 0.00 -0.07 -0.04 3.15 3.15 3hshB1 PHE 26 HB3 0.12 -0.03 0.09 -0.04 3.06 3.20 3hshB1 PHE 26 HD2 0.06 -0.03 -0.21 -0.04 7.28 7.06 3hshB1 PHE 26 HE2 0.03 0.01 -0.20 -0.04 7.38 7.18 3hshB1 PHE 26 HZ 0.03 0.04 -0.06 -0.04 7.32 7.29 3hshB1 VAL 27 H -0.51 0.65 0.22 -0.55 8.24 8.06 3hshB1 VAL 27 HA -0.01 0.23 0.86 -0.75 4.13 4.45 3hshB1 VAL 27 HB -0.06 -0.22 -0.23 -0.04 2.12 1.58 3hshB1 VAL 27 HG13 -0.00 0.02 -0.29 -0.04 0.97 0.65 3hshB1 VAL 27 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 3hshB1 ALA 28 H -0.05 0.59 0.17 -0.55 8.40 8.57 3hshB1 ALA 28 HA -0.20 0.10 0.23 -0.75 4.34 3.72 3hshB1 ALA 28 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 3hshB1 GLU 29 H -0.02 0.45 0.15 -0.55 8.60 8.63 3hshB1 GLU 29 HA 0.01 0.00 0.47 -0.75 4.29 4.02 3hshB1 GLU 29 HB2 0.01 0.00 0.21 -0.04 2.09 2.27 3hshB1 GLU 29 HB3 -0.01 0.00 0.27 -0.04 1.99 2.21 3hshB1 GLU 29 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 3hshB1 GLU 29 HG3 -0.00 0.03 -0.19 -0.04 2.34 2.14 3hshB1 GLN 30 H -0.06 -0.03 -0.16 -0.55 8.47 7.67 3hshB1 GLN 30 HA -0.01 0.16 0.42 -0.75 4.36 4.18 3hshB1 GLN 30 HB2 -0.04 -0.07 0.01 -0.04 2.15 2.02 3hshB1 GLN 30 HB3 -0.00 0.10 0.05 -0.04 2.02 2.12 3hshB1 GLN 30 HG2 0.01 0.05 0.02 -0.04 2.40 2.44 3hshB1 GLN 30 HG3 -0.00 0.10 -0.00 -0.04 2.39 2.45 3hshB1 GLN 30 HE21 -0.01 -0.12 0.09 -0.04 6.97 6.89 3hshB1 GLN 30 HE22 -0.00 0.17 0.02 -0.04 7.69 7.83 3hshB1 GLU 31 H -0.17 0.18 -0.44 -0.55 8.60 7.63 3hshB1 GLU 31 HA -0.11 0.03 0.29 -0.75 4.29 3.74 3hshB1 GLU 31 HB2 0.04 0.12 -0.00 -0.04 2.09 2.20 3hshB1 GLU 31 HB3 0.13 -0.05 0.17 -0.04 1.99 2.20 3hshB1 GLU 31 HG2 0.13 0.05 0.05 -0.04 2.34 2.53 3hshB1 GLU 31 HG3 0.03 0.11 -0.21 -0.04 2.34 2.23 3hshB1 GLU 32 H -0.27 0.09 -0.08 -0.55 8.60 7.79 3hshB1 GLU 32 HA -0.09 0.27 0.99 -0.75 4.29 4.70 3hshB1 GLU 32 HB2 -0.01 -0.16 -0.02 -0.04 2.09 1.86 3hshB1 GLU 32 HB3 -0.41 0.04 -0.06 -0.04 1.99 1.52 3hshB1 GLU 32 HG2 -0.07 0.08 -0.03 -0.04 2.34 2.28 3hshB1 GLU 32 HG3 -0.04 0.22 -0.38 -0.04 2.34 2.10 3hshB1 LEU 33 H -0.23 0.30 0.24 -0.55 8.37 8.13 3hshB1 LEU 33 HA 0.15 0.29 1.07 -0.75 4.35 5.11 3hshB1 LEU 33 HB2 0.21 -0.00 -0.08 -0.04 1.64 1.72 3hshB1 LEU 33 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 3hshB1 LEU 33 HG 0.09 0.02 -0.18 -0.04 1.64 1.53 3hshB1 LEU 33 HD13 0.21 0.04 -0.08 -0.04 0.93 1.06 3hshB1 LEU 33 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 3hshB1 TYR 34 H 0.27 0.69 0.42 -0.55 8.29 9.12 3hshB1 TYR 34 HA 0.12 0.17 1.01 -0.75 4.56 5.10 3hshB1 TYR 34 HB2 0.07 -0.03 -0.17 -0.04 3.06 2.90 3hshB1 TYR 34 HB3 0.27 0.01 -0.23 -0.04 2.98 2.99 3hshB1 TYR 34 HD2 0.15 0.08 -0.31 -0.04 7.15 7.03 3hshB1 TYR 34 HE2 0.06 -0.03 -0.18 -0.04 6.85 6.67 3hshB1 VAL 35 H 0.25 0.61 0.29 -0.55 8.24 8.84 3hshB1 VAL 35 HA 0.19 0.26 1.03 -0.75 4.13 4.85 3hshB1 VAL 35 HB 0.11 -0.02 -0.04 -0.04 2.12 2.13 3hshB1 VAL 35 HG13 0.10 0.01 0.00 -0.04 0.97 1.04 3hshB1 VAL 35 HG23 0.10 0.05 -0.18 -0.04 0.95 0.88 3hshB1 ARG 36 H 0.20 0.75 0.24 -0.55 8.46 9.11 3hshB1 ARG 36 HA 0.19 0.05 0.68 -0.75 4.34 4.51 3hshB1 ARG 36 HB2 0.15 -0.03 0.06 -0.04 1.90 2.04 3hshB1 ARG 36 HB3 0.21 -0.08 0.20 -0.04 1.80 2.09 3hshB1 ARG 36 HG2 0.09 0.23 -0.42 -0.04 1.67 1.53 3hshB1 ARG 36 HG3 0.10 -0.05 -0.23 -0.04 1.67 1.45 3hshB1 ARG 36 HD2 0.11 0.20 0.06 -0.04 3.22 3.55 3hshB1 ARG 36 HD3 0.01 -0.16 -0.05 -0.04 3.22 2.99 3hshB1 VAL 37 H 0.12 0.57 0.28 -0.55 8.24 8.66 3hshB1 VAL 37 HA 0.08 0.13 0.88 -0.75 4.13 4.45 3hshB1 VAL 37 HB 0.04 -0.10 0.09 -0.04 2.12 2.11 3hshB1 VAL 37 HG13 0.08 0.04 -0.24 -0.04 0.97 0.80 3hshB1 VAL 37 HG23 0.03 0.04 -0.42 -0.04 0.95 0.55 3hshB1 GLN 38 H 0.03 0.11 0.09 -0.55 8.47 8.16 3hshB1 GLN 38 HA 0.03 0.03 0.48 -0.75 4.36 4.14 3hshB1 GLN 38 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 3hshB1 GLN 38 HB3 0.01 -0.01 0.14 -0.04 2.02 2.13 3hshB1 GLN 38 HG2 0.01 0.03 -0.27 -0.04 2.40 2.13 3hshB1 GLN 38 HG3 0.02 -0.01 0.03 -0.04 2.39 2.38 3hshB1 GLN 38 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 3hshB1 GLN 38 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 3hshB1 ASN 39 H 0.01 0.14 0.25 -0.55 8.53 8.38 3hshB1 ASN 39 HA -0.03 0.01 0.35 -0.75 4.76 4.34 3hshB1 ASN 39 HB2 -0.00 -0.07 -0.15 -0.04 2.88 2.62 3hshB1 ASN 39 HB3 -0.02 0.12 -0.01 -0.04 2.79 2.85 3hshB1 ASN 39 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.00 3hshB1 ASN 39 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 3hshB1 GLY 40 H 0.01 0.43 -0.13 -0.55 8.43 8.19 3hshB1 GLY 40 HA2 -0.05 -0.00 0.28 -0.51 4.01 3.72 3hshB1 GLY 40 HA3 -0.12 0.11 0.46 -0.51 4.01 3.94 3hshB1 PHE 41 H -0.48 0.31 0.17 -0.55 8.34 7.78 3hshB1 PHE 41 HA 0.02 0.12 0.71 -0.75 4.62 4.72 3hshB1 PHE 41 HB2 0.01 0.00 -0.17 -0.04 3.15 2.95 3hshB1 PHE 41 HB3 -0.06 0.10 -0.15 -0.04 3.06 2.91 3hshB1 PHE 41 HD2 -0.23 0.01 -0.33 -0.04 7.28 6.69 3hshB1 PHE 41 HE2 -0.46 -0.00 -0.10 -0.04 7.38 6.77 3hshB1 PHE 41 HZ -0.27 -0.02 -0.07 -0.04 7.32 6.92 3hshB1 ARG 42 H 0.23 0.65 0.27 -0.55 8.46 9.05 3hshB1 ARG 42 HA 0.07 0.15 1.01 -0.75 4.34 4.82 3hshB1 ARG 42 HB2 0.09 -0.01 0.11 -0.04 1.90 2.05 3hshB1 ARG 42 HB3 0.06 0.07 0.02 -0.04 1.80 1.92 3hshB1 ARG 42 HG2 0.00 0.04 -0.09 -0.04 1.67 1.58 3hshB1 ARG 42 HG3 0.04 -0.07 -0.28 -0.04 1.67 1.31 3hshB1 ARG 42 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 3hshB1 ARG 42 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.17 3hshB1 LYS 43 H 0.17 0.13 0.14 -0.55 8.42 8.31 3hshB1 LYS 43 HA 0.04 0.08 0.58 -0.75 4.32 4.27 3hshB1 LYS 43 HB2 0.23 -0.04 0.09 -0.04 1.87 2.11 3hshB1 LYS 43 HB3 0.05 -0.03 0.07 -0.04 1.79 1.84 3hshB1 LYS 43 HG2 -0.11 0.19 -0.15 -0.04 1.46 1.35 3hshB1 LYS 43 HG3 -0.49 -0.00 0.08 -0.04 1.46 1.01 3hshB1 LYS 43 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.63 3hshB1 LYS 43 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 3hshB1 LYS 43 HE2 -0.05 0.03 0.02 -0.04 2.99 2.95 3hshB1 LYS 43 HE3 -0.12 -0.03 0.05 -0.04 2.99 2.85 3hshB1 VAL 44 H -0.11 0.82 0.45 -0.55 8.24 8.85 3hshB1 VAL 44 HA 0.01 0.06 0.72 -0.75 4.13 4.17 3hshB1 VAL 44 HB -0.02 -0.02 0.05 -0.04 2.12 2.09 3hshB1 VAL 44 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 3hshB1 VAL 44 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.79 3hshB1 GLN 45 H 0.00 0.12 0.13 -0.55 8.47 8.18 3hshB1 GLN 45 HA -0.01 0.06 0.59 -0.75 4.36 4.24 3hshB1 GLN 45 HB2 0.00 0.00 0.12 -0.04 2.15 2.24 3hshB1 GLN 45 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 3hshB1 GLN 45 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 3hshB1 GLN 45 HG3 0.00 0.03 -0.23 -0.04 2.39 2.15 3hshB1 GLN 45 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3hshB1 GLN 45 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 3hshB1 LEU 46 H -0.01 0.18 0.25 -0.55 8.37 8.24 3hshB1 LEU 46 HA 0.00 0.13 0.89 -0.75 4.35 4.62 3hshB1 LEU 46 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 3hshB1 LEU 46 HB3 0.02 0.04 0.10 -0.04 1.64 1.75 3hshB1 LEU 46 HG -0.01 0.12 -0.06 -0.04 1.64 1.64 3hshB1 LEU 46 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 3hshB1 LEU 46 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 3hshB1 GLU 47 H 0.01 0.10 0.12 -0.55 8.60 8.27 3hshB1 GLU 47 HA 0.01 0.15 0.77 -0.75 4.29 4.47 3hshB1 GLU 47 HB2 0.00 0.05 0.09 -0.04 2.09 2.20 3hshB1 GLU 47 HB3 0.00 -0.08 0.17 -0.04 1.99 2.05 3hshB1 GLU 47 HG2 0.00 0.04 -0.09 -0.04 2.34 2.24 3hshB1 GLU 47 HG3 0.00 -0.02 -0.10 -0.04 2.34 2.18 3hshB1 ALA 48 H 0.01 0.07 0.12 -0.55 8.40 8.05 3hshB1 ALA 48 HA 0.01 0.06 0.45 -0.75 4.34 4.11 3hshB1 ALA 48 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3hshB1 ARG 49 H 0.02 0.07 0.14 -0.55 8.46 8.14 3hshB1 ARG 49 HA 0.02 0.00 0.48 -0.75 4.34 4.09 3hshB1 ARG 49 HB2 0.03 0.00 0.12 -0.04 1.90 2.01 3hshB1 ARG 49 HB3 0.02 0.00 0.07 -0.04 1.80 1.85 3hshB1 ARG 49 HG2 0.02 0.00 -0.30 -0.04 1.67 1.34 3hshB1 ARG 49 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 3hshB1 ARG 49 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 3hshB1 ARG 49 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 3hshB1 THR 50 H 0.01 0.17 0.18 -0.55 8.28 8.09 3hshB1 THR 50 HA 0.01 0.13 0.69 -0.75 4.39 4.47 3hshB1 THR 50 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 3hshB1 THR 50 HG23 0.00 0.07 -0.07 -0.04 1.22 1.17 3hshB1 PRO 51 HA 0.01 0.01 0.44 -0.51 4.44 4.39 3hshB1 PRO 51 HB2 0.00 0.14 -0.12 -0.04 2.28 2.27 3hshB1 PRO 51 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 3hshB1 PRO 51 HG2 0.00 0.01 0.03 -0.04 2.03 2.04 3hshB1 PRO 51 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 3hshB1 PRO 51 HD2 0.00 0.07 0.15 -0.04 3.68 3.86 3hshB1 PRO 51 HD3 0.01 0.20 0.24 -0.04 3.65 4.05 3hshB1 LEU 52 H 0.00 0.05 0.13 -0.55 8.37 8.01 3hshB1 LEU 52 HA -0.00 0.11 0.56 -0.75 4.35 4.27 3hshB1 LEU 52 HB2 0.00 -0.04 0.05 -0.04 1.64 1.62 3hshB1 LEU 52 HB3 -0.00 0.08 0.06 -0.04 1.64 1.73 3hshB1 LEU 52 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 3hshB1 LEU 52 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 3hshB1 LEU 52 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 3hshB1 PRO 53 HA -0.00 0.06 0.35 -0.51 4.44 4.34 3hshB1 PRO 53 HB2 -0.00 -0.02 -0.06 -0.04 2.28 2.16 3hshB1 PRO 53 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 3hshB1 PRO 53 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 3hshB1 PRO 53 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 3hshB1 PRO 53 HD2 -0.00 0.07 0.19 -0.04 3.68 3.90 3hshB1 PRO 53 HD3 -0.00 0.18 0.22 -0.04 3.65 4.01 3hshB1 ARG 54 H 0.00 0.11 0.07 -0.55 8.46 8.09 3hshB1 ARG 54 HA 0.00 0.00 0.32 -0.75 4.34 3.90 3hshB1 ARG 54 HB2 0.00 0.00 0.10 -0.04 1.90 1.96 3hshB1 ARG 54 HB3 0.00 0.00 0.07 -0.04 1.80 1.83 3hshB1 ARG 54 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 3hshB1 ARG 54 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 3hshB1 ARG 54 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 3hshB1 ARG 54 HD3 0.00 0.00 0.02 -0.04 3.22 3.20