============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 1 1.040 5.299 5.972 35.939 -99.200 -91.000 TRP6 1 1.020 5.615 4.703 33.959 -99.200 -91.000 TYR 6 0.840 -2.143 20.498 24.331 -99.200 -91.000 PHE 8 1.000 8.115 17.258 20.907 -99.200 -91.000 PHE 18 1.000 4.778 13.549 23.802 -99.200 -91.000 TRP 34 1.040 12.793 21.760 25.518 -99.200 -91.000 TRP6 34 1.020 12.018 20.574 23.627 -99.200 -91.000 TRP 35 1.040 9.976 17.904 32.679 -99.200 -91.000 TRP6 35 1.020 7.825 17.379 33.534 -99.200 -91.000 HIS 40 0.900 5.522 4.131 21.592 -99.200 -91.000 PHE 46 1.000 8.524 14.542 27.832 -99.200 -91.000 TYR 50 0.840 3.561 20.249 23.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oebB1 TRP 3 HA 0.01 0.03 0.39 -0.75 4.62 4.30 1oebB1 TRP 3 HB2 -0.00 -0.01 0.09 -0.04 3.23 3.27 1oebB1 TRP 3 HB3 -0.01 -0.01 -0.05 -0.04 3.23 3.12 1oebB1 TRP 3 HD1 -0.01 0.02 0.04 -0.04 7.22 7.22 1oebB1 TRP 3 HE1 -0.01 0.00 0.01 -0.04 10.20 10.17 1oebB1 TRP 3 HE3 -0.02 0.07 -0.16 -0.04 7.59 7.43 1oebB1 TRP 3 HZ2 -0.00 0.00 -0.00 -0.04 7.44 7.40 1oebB1 TRP 3 HZ3 -0.02 0.02 -0.13 -0.04 7.13 6.96 1oebB1 TRP 3 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1oebB1 ALA 4 H 0.19 0.53 0.28 -0.55 8.40 8.85 1oebB1 ALA 4 HA 0.12 0.20 0.97 -0.75 4.34 4.87 1oebB1 ALA 4 HB3 0.16 -0.01 -0.30 -0.04 1.41 1.22 1oebB1 ARG 5 H 0.02 0.64 0.26 -0.55 8.46 8.82 1oebB1 ARG 5 HA -0.08 0.30 1.04 -0.75 4.34 4.85 1oebB1 ARG 5 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.85 1oebB1 ARG 5 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.75 1oebB1 ARG 5 HG2 -0.07 0.07 -0.12 -0.04 1.67 1.51 1oebB1 ARG 5 HG3 -0.05 0.13 -0.14 -0.04 1.67 1.57 1oebB1 ARG 5 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1oebB1 ARG 5 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1oebB1 ALA 6 H -0.23 0.67 0.22 -0.55 8.40 8.51 1oebB1 ALA 6 HA -0.28 0.17 0.56 -0.75 4.34 4.03 1oebB1 ALA 6 HB3 -0.36 -0.03 0.03 -0.04 1.41 1.00 1oebB1 LEU 7 H -0.03 0.84 0.43 -0.55 8.37 9.06 1oebB1 LEU 7 HA -0.27 0.09 0.70 -0.75 4.35 4.11 1oebB1 LEU 7 HB2 -0.25 0.08 -0.01 -0.04 1.64 1.42 1oebB1 LEU 7 HB3 -0.73 -0.06 0.01 -0.04 1.64 0.82 1oebB1 LEU 7 HG -0.10 0.06 -0.14 -0.04 1.64 1.42 1oebB1 LEU 7 HD13 -0.05 0.01 -0.28 -0.04 0.93 0.58 1oebB1 LEU 7 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.61 1oebB1 TYR 8 H 0.18 0.31 0.16 -0.55 8.29 8.39 1oebB1 TYR 8 HA 0.07 0.12 0.82 -0.75 4.56 4.82 1oebB1 TYR 8 HB2 -0.12 0.02 -0.05 -0.04 3.06 2.87 1oebB1 TYR 8 HB3 0.05 0.01 0.09 -0.04 2.98 3.08 1oebB1 TYR 8 HD2 -0.25 -0.01 0.02 -0.04 7.15 6.86 1oebB1 TYR 8 HE2 -0.14 0.03 -0.02 -0.04 6.85 6.69 1oebB1 ASP 9 H 0.26 0.13 0.17 -0.55 8.40 8.41 1oebB1 ASP 9 HA 0.28 0.10 0.65 -0.75 4.63 4.91 1oebB1 ASP 9 HB2 0.15 -0.01 0.12 -0.04 2.71 2.93 1oebB1 ASP 9 HB3 0.09 0.06 -0.02 -0.04 2.70 2.79 1oebB1 PHE 10 H 0.01 0.72 0.33 -0.55 8.34 8.86 1oebB1 PHE 10 HA -0.22 0.13 0.86 -0.75 4.62 4.63 1oebB1 PHE 10 HB2 -0.64 0.05 -0.03 -0.04 3.15 2.49 1oebB1 PHE 10 HB3 -1.48 0.01 0.15 -0.04 3.06 1.69 1oebB1 PHE 10 HD2 -0.65 0.10 0.03 -0.04 7.28 6.72 1oebB1 PHE 10 HE2 0.02 0.03 -0.08 -0.04 7.38 7.31 1oebB1 PHE 10 HZ 0.30 -0.09 -0.09 -0.04 7.32 7.41 1oebB1 GLU 11 H -0.40 0.20 0.05 -0.55 8.60 7.91 1oebB1 GLU 11 HA -0.37 0.08 0.72 -0.75 4.29 3.98 1oebB1 GLU 11 HB2 -0.14 -0.01 -0.01 -0.04 2.09 1.89 1oebB1 GLU 11 HB3 -0.20 -0.01 0.10 -0.04 1.99 1.83 1oebB1 GLU 11 HG2 -0.16 0.12 -0.29 -0.04 2.34 1.97 1oebB1 GLU 11 HG3 -0.13 -0.01 -0.03 -0.04 2.34 2.13 1oebB1 ALA 12 H -0.39 0.12 0.13 -0.55 8.40 7.72 1oebB1 ALA 12 HA -0.44 0.01 0.37 -0.75 4.34 3.53 1oebB1 ALA 12 HB3 -0.10 0.03 -0.06 -0.04 1.41 1.24 1oebB1 LEU 13 H -0.06 0.05 0.21 -0.55 8.37 8.02 1oebB1 LEU 13 HA -0.06 0.24 0.90 -0.75 4.35 4.67 1oebB1 LEU 13 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 1oebB1 LEU 13 HB3 -0.02 -0.01 0.12 -0.04 1.64 1.68 1oebB1 LEU 13 HG -0.11 0.18 -0.22 -0.04 1.64 1.46 1oebB1 LEU 13 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1oebB1 LEU 13 HD23 -0.07 0.05 -0.12 -0.04 0.89 0.71 1oebB1 GLU 14 H -0.01 0.08 0.14 -0.55 8.60 8.27 1oebB1 GLU 14 HA -0.02 0.23 0.82 -0.75 4.29 4.57 1oebB1 GLU 14 HB2 -0.03 -0.04 -0.00 -0.04 2.09 1.98 1oebB1 GLU 14 HB3 -0.04 -0.05 0.09 -0.04 1.99 1.96 1oebB1 GLU 14 HG2 -0.02 -0.08 -0.34 -0.04 2.34 1.86 1oebB1 GLU 14 HG3 -0.07 0.02 -0.06 -0.04 2.34 2.20 1oebB1 GLU 15 H -0.01 0.17 0.16 -0.55 8.60 8.37 1oebB1 GLU 15 HA 0.00 0.14 0.27 -0.75 4.29 3.95 1oebB1 GLU 15 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.09 1oebB1 GLU 15 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 1oebB1 GLU 15 HG2 -0.01 -0.07 0.12 -0.04 2.34 2.34 1oebB1 GLU 15 HG3 -0.01 0.03 0.06 -0.04 2.34 2.37 1oebB1 ASP 16 H -0.01 -0.02 -0.22 -0.55 8.40 7.60 1oebB1 ASP 16 HA 0.03 0.26 0.75 -0.75 4.63 4.92 1oebB1 ASP 16 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1oebB1 ASP 16 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 1oebB1 GLU 17 H 0.05 0.39 -0.34 -0.55 8.60 8.16 1oebB1 GLU 17 HA 0.23 0.10 0.97 -0.75 4.29 4.84 1oebB1 GLU 17 HB2 0.10 -0.06 0.11 -0.04 2.09 2.20 1oebB1 GLU 17 HB3 0.43 0.11 -0.00 -0.04 1.99 2.49 1oebB1 GLU 17 HG2 0.20 0.10 -0.09 -0.04 2.34 2.51 1oebB1 GLU 17 HG3 0.03 -0.15 -0.16 -0.04 2.34 2.02 1oebB1 LEU 18 H 0.43 0.82 0.08 -0.55 8.37 9.15 1oebB1 LEU 18 HA 0.17 0.15 0.67 -0.75 4.35 4.59 1oebB1 LEU 18 HB2 0.28 -0.09 -0.30 -0.04 1.64 1.49 1oebB1 LEU 18 HB3 0.48 0.01 -0.23 -0.04 1.64 1.86 1oebB1 LEU 18 HG 0.25 0.11 -0.36 -0.04 1.64 1.60 1oebB1 LEU 18 HD13 0.13 -0.01 -0.28 -0.04 0.93 0.73 1oebB1 LEU 18 HD23 0.21 -0.02 -0.36 -0.04 0.89 0.68 1oebB1 GLY 19 H 0.04 0.15 0.04 -0.55 8.43 8.11 1oebB1 GLY 19 HA2 -0.37 0.15 0.53 -0.51 4.01 3.81 1oebB1 GLY 19 HA3 -0.20 -0.14 0.38 -0.51 4.01 3.54 1oebB1 PHE 20 H -0.39 0.61 0.40 -0.55 8.34 8.40 1oebB1 PHE 20 HA 0.07 0.05 0.44 -0.75 4.62 4.42 1oebB1 PHE 20 HB2 0.02 0.06 0.04 -0.04 3.15 3.23 1oebB1 PHE 20 HB3 -0.00 0.11 -0.04 -0.04 3.06 3.09 1oebB1 PHE 20 HD2 0.02 0.01 -0.39 -0.04 7.28 6.88 1oebB1 PHE 20 HE2 -0.19 0.05 -0.12 -0.04 7.38 7.09 1oebB1 PHE 20 HZ -0.07 0.00 -0.16 -0.04 7.32 7.06 1oebB1 ARG 21 H 0.23 0.15 0.12 -0.55 8.46 8.42 1oebB1 ARG 21 HA 0.18 0.04 0.82 -0.75 4.34 4.62 1oebB1 ARG 21 HB2 0.12 -0.00 0.06 -0.04 1.90 2.04 1oebB1 ARG 21 HB3 0.10 0.11 0.02 -0.04 1.80 1.98 1oebB1 ARG 21 HG2 0.09 -0.06 -0.09 -0.04 1.67 1.58 1oebB1 ARG 21 HG3 0.08 0.03 -0.00 -0.04 1.67 1.73 1oebB1 ARG 21 HD2 0.06 0.03 0.01 -0.04 3.22 3.28 1oebB1 ARG 21 HD3 0.08 -0.04 0.07 -0.04 3.22 3.29 1oebB1 SER 22 H 0.15 0.03 -0.08 -0.55 8.46 8.01 1oebB1 SER 22 HA 0.09 0.07 0.05 -0.75 4.49 3.94 1oebB1 SER 22 HB2 -0.05 0.22 -0.32 -0.04 3.95 3.76 1oebB1 SER 22 HB3 0.07 -0.20 -0.35 -0.04 3.93 3.41 1oebB1 GLY 23 H -0.05 0.65 0.18 -0.55 8.43 8.66 1oebB1 GLY 23 HA2 -0.04 0.03 0.33 -0.51 4.01 3.81 1oebB1 GLY 23 HA3 -0.01 0.11 0.57 -0.51 4.01 4.17 1oebB1 GLU 24 H -0.02 0.36 -0.22 -0.55 8.60 8.17 1oebB1 GLU 24 HA -0.00 0.03 0.45 -0.75 4.29 4.01 1oebB1 GLU 24 HB2 -0.15 0.00 0.07 -0.04 2.09 1.97 1oebB1 GLU 24 HB3 -0.10 0.03 -0.06 -0.04 1.99 1.82 1oebB1 GLU 24 HG2 0.08 0.09 -0.00 -0.04 2.34 2.48 1oebB1 GLU 24 HG3 0.15 -0.15 0.09 -0.04 2.34 2.39 1oebB1 VAL 25 H -0.01 0.12 0.22 -0.55 8.24 8.02 1oebB1 VAL 25 HA -0.02 0.32 1.11 -0.75 4.13 4.78 1oebB1 VAL 25 HB 0.04 -0.07 0.18 -0.04 2.12 2.23 1oebB1 VAL 25 HG13 0.18 -0.00 -0.16 -0.04 0.97 0.94 1oebB1 VAL 25 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1oebB1 VAL 26 H -0.02 0.85 0.33 -0.55 8.24 8.85 1oebB1 VAL 26 HA -0.08 0.12 0.71 -0.75 4.13 4.12 1oebB1 VAL 26 HB -0.26 0.03 -0.05 -0.04 2.12 1.80 1oebB1 VAL 26 HG13 -0.30 -0.00 -0.36 -0.04 0.97 0.27 1oebB1 VAL 26 HG23 -0.57 -0.00 -0.29 -0.04 0.95 0.04 1oebB1 GLU 27 H -0.10 0.57 0.35 -0.55 8.60 8.87 1oebB1 GLU 27 HA -1.02 0.12 0.72 -0.75 4.29 3.35 1oebB1 GLU 27 HB2 -0.50 -0.00 0.11 -0.04 2.09 1.65 1oebB1 GLU 27 HB3 -0.26 -0.02 0.25 -0.04 1.99 1.91 1oebB1 GLU 27 HG2 -0.59 0.03 -0.20 -0.04 2.34 1.54 1oebB1 GLU 27 HG3 -1.76 0.05 0.03 -0.04 2.34 0.62 1oebB1 VAL 28 H -0.50 0.33 0.16 -0.55 8.24 7.68 1oebB1 VAL 28 HA 0.06 0.11 0.71 -0.75 4.13 4.26 1oebB1 VAL 28 HB -0.20 0.09 0.09 -0.04 2.12 2.06 1oebB1 VAL 28 HG13 -0.32 -0.03 -0.26 -0.04 0.97 0.32 1oebB1 VAL 28 HG23 0.23 0.01 -0.18 -0.04 0.95 0.98 1oebB1 LEU 29 H -0.03 0.63 0.37 -0.55 8.37 8.79 1oebB1 LEU 29 HA -0.15 0.14 0.65 -0.75 4.35 4.24 1oebB1 LEU 29 HB2 -0.03 -0.00 -0.08 -0.04 1.64 1.48 1oebB1 LEU 29 HB3 -0.06 -0.03 0.00 -0.04 1.64 1.51 1oebB1 LEU 29 HG -0.05 0.02 -0.21 -0.04 1.64 1.35 1oebB1 LEU 29 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1oebB1 LEU 29 HD23 -0.12 0.00 -0.17 -0.04 0.89 0.56 1oebB1 ASP 30 H -0.12 0.40 0.15 -0.55 8.40 8.28 1oebB1 ASP 30 HA -0.18 0.11 0.67 -0.75 4.63 4.48 1oebB1 ASP 30 HB2 -0.07 0.11 -0.18 -0.04 2.71 2.53 1oebB1 ASP 30 HB3 -0.06 -0.08 0.18 -0.04 2.70 2.70 1oebB1 SER 31 H -0.37 0.22 0.07 -0.55 8.46 7.83 1oebB1 SER 31 HA -1.66 0.19 0.86 -0.75 4.49 3.13 1oebB1 SER 31 HB2 -1.55 0.07 0.13 -0.04 3.95 2.56 1oebB1 SER 31 HB3 -1.44 0.02 -0.06 -0.04 3.93 2.41 1oebB1 SER 32 H -0.17 0.02 -0.10 -0.55 8.46 7.67 1oebB1 SER 32 HA -0.05 0.19 0.41 -0.75 4.49 4.28 1oebB1 SER 32 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1oebB1 SER 32 HB3 -0.07 -0.00 0.05 -0.04 3.93 3.88 1oebB1 ASN 33 H 0.08 0.01 -0.11 -0.55 8.53 7.96 1oebB1 ASN 33 HA 0.11 0.14 0.66 -0.75 4.76 4.92 1oebB1 ASN 33 HB2 0.10 -0.03 0.11 -0.04 2.88 3.03 1oebB1 ASN 33 HB3 0.23 0.32 0.13 -0.04 2.79 3.42 1oebB1 ASN 33 HD21 0.08 -0.01 0.05 -0.04 7.03 7.11 1oebB1 ASN 33 HD22 0.07 0.02 0.05 -0.04 7.74 7.84 1oebB1 PRO 34 HA 0.21 0.21 0.37 -0.51 4.44 4.72 1oebB1 PRO 34 HB2 0.04 0.01 -0.00 -0.04 2.28 2.29 1oebB1 PRO 34 HB3 0.08 0.07 0.08 -0.04 2.02 2.21 1oebB1 PRO 34 HG2 0.06 -0.02 0.05 -0.04 2.03 2.08 1oebB1 PRO 34 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 1oebB1 PRO 34 HD2 0.10 0.01 0.24 -0.04 3.68 3.98 1oebB1 PRO 34 HD3 0.09 0.27 0.27 -0.04 3.65 4.24 1oebB1 SER 35 H 0.10 -0.01 -0.25 -0.55 8.46 7.76 1oebB1 SER 35 HA -0.16 0.18 0.74 -0.75 4.49 4.49 1oebB1 SER 35 HB2 0.23 -0.03 0.09 -0.04 3.95 4.19 1oebB1 SER 35 HB3 0.18 0.01 -0.02 -0.04 3.93 4.05 1oebB1 TRP 36 H 0.23 0.07 -0.01 -0.55 7.97 7.71 1oebB1 TRP 36 HA -0.28 0.20 1.05 -0.75 4.62 4.84 1oebB1 TRP 36 HB2 -0.06 -0.06 0.06 -0.04 3.23 3.13 1oebB1 TRP 36 HB3 -0.11 0.06 -0.07 -0.04 3.23 3.07 1oebB1 TRP 36 HD1 -0.07 -0.09 -0.21 -0.04 7.22 6.81 1oebB1 TRP 36 HE1 -0.06 0.01 -0.09 -0.04 10.20 10.02 1oebB1 TRP 36 HE3 -0.15 0.02 -0.36 -0.04 7.59 7.06 1oebB1 TRP 36 HZ2 -0.05 0.01 -0.06 -0.04 7.44 7.30 1oebB1 TRP 36 HZ3 -0.08 0.07 -0.22 -0.04 7.13 6.86 1oebB1 TRP 36 HH2 0.07 0.00 -0.07 -0.04 7.19 7.15 1oebB1 TRP 37 H -0.43 0.44 0.24 -0.55 7.97 7.68 1oebB1 TRP 37 HA -0.18 0.16 0.88 -0.75 4.62 4.72 1oebB1 TRP 37 HB2 -1.17 -0.01 -0.04 -0.04 3.23 1.97 1oebB1 TRP 37 HB3 -0.34 0.05 0.03 -0.04 3.23 2.93 1oebB1 TRP 37 HD1 -0.10 -0.01 -0.42 -0.04 7.22 6.65 1oebB1 TRP 37 HE1 -0.04 0.23 -0.10 -0.04 10.20 10.25 1oebB1 TRP 37 HE3 0.23 -0.04 -0.13 -0.04 7.59 7.61 1oebB1 TRP 37 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1oebB1 TRP 37 HZ3 0.09 -0.00 -0.11 -0.04 7.13 7.07 1oebB1 TRP 37 HH2 0.03 0.01 -0.02 -0.04 7.19 7.17 1oebB1 THR 38 H -0.00 0.48 0.37 -0.55 8.28 8.58 1oebB1 THR 38 HA 0.09 0.30 1.03 -0.75 4.39 5.05 1oebB1 THR 38 HB -0.00 -0.12 0.19 -0.04 4.32 4.34 1oebB1 THR 38 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 1oebB1 GLY 39 H 0.28 0.70 0.39 -0.55 8.43 9.26 1oebB1 GLY 39 HA2 0.19 0.17 1.14 -0.51 4.01 5.00 1oebB1 GLY 39 HA3 0.53 0.03 0.20 -0.51 4.01 4.26 1oebB1 ARG 40 H 0.00 0.69 0.38 -0.55 8.46 8.97 1oebB1 ARG 40 HA 0.05 0.40 1.02 -0.75 4.34 5.06 1oebB1 ARG 40 HB2 -0.01 0.01 -0.05 -0.04 1.90 1.81 1oebB1 ARG 40 HB3 -0.07 -0.04 0.13 -0.04 1.80 1.78 1oebB1 ARG 40 HG2 0.02 -0.12 -0.25 -0.04 1.67 1.27 1oebB1 ARG 40 HG3 0.03 0.08 -0.08 -0.04 1.67 1.67 1oebB1 ARG 40 HD2 0.01 0.03 -0.08 -0.04 3.22 3.14 1oebB1 ARG 40 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1oebB1 LEU 41 H 0.04 0.73 0.23 -0.55 8.37 8.82 1oebB1 LEU 41 HA -0.10 0.07 0.79 -0.75 4.35 4.36 1oebB1 LEU 41 HB2 -0.08 0.03 -0.24 -0.04 1.64 1.32 1oebB1 LEU 41 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.57 1oebB1 LEU 41 HG -1.02 -0.01 -0.17 -0.04 1.64 0.40 1oebB1 LEU 41 HD13 -0.30 -0.03 0.06 -0.04 0.93 0.62 1oebB1 LEU 41 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1oebB1 HIS 42 H -0.05 0.19 0.17 -0.55 8.41 8.17 1oebB1 HIS 42 HA 0.05 0.04 0.36 -0.75 4.63 4.33 1oebB1 HIS 42 HB2 0.05 0.16 0.07 -0.04 3.26 3.51 1oebB1 HIS 42 HB3 0.04 0.01 0.19 -0.04 3.20 3.41 1oebB1 HIS 42 HD2 0.05 0.01 0.07 -0.04 6.97 7.05 1oebB1 HIS 42 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.75 1oebB1 ASN 43 H 0.09 0.02 -0.21 -0.55 8.53 7.88 1oebB1 ASN 43 HA 0.06 -0.02 0.23 -0.75 4.76 4.28 1oebB1 ASN 43 HB2 0.07 0.20 -0.03 -0.04 2.88 3.08 1oebB1 ASN 43 HB3 0.05 -0.01 0.20 -0.04 2.79 2.99 1oebB1 ASN 43 HD21 0.06 -0.01 -0.06 -0.04 7.03 6.98 1oebB1 ASN 43 HD22 0.07 0.07 -0.15 -0.04 7.74 7.68 1oebB1 LYS 44 H 0.08 0.37 -0.44 -0.55 8.42 7.89 1oebB1 LYS 44 HA 0.06 0.15 0.84 -0.75 4.32 4.61 1oebB1 LYS 44 HB2 0.10 0.06 0.03 -0.04 1.87 2.01 1oebB1 LYS 44 HB3 0.08 0.03 0.04 -0.04 1.79 1.90 1oebB1 LYS 44 HG2 0.12 0.17 -0.15 -0.04 1.46 1.55 1oebB1 LYS 44 HG3 0.11 -0.06 0.01 -0.04 1.46 1.48 1oebB1 LYS 44 HD2 0.06 -0.02 0.06 -0.04 1.69 1.74 1oebB1 LYS 44 HD3 0.06 0.07 0.06 -0.04 1.68 1.83 1oebB1 LYS 44 HE2 0.07 0.07 -0.00 -0.04 2.99 3.09 1oebB1 LYS 44 HE3 0.05 -0.05 0.02 -0.04 2.99 2.97 1oebB1 LEU 45 H 0.06 0.20 0.18 -0.55 8.37 8.26 1oebB1 LEU 45 HA 0.08 0.32 1.02 -0.75 4.35 5.02 1oebB1 LEU 45 HB2 0.05 -0.03 0.09 -0.04 1.64 1.71 1oebB1 LEU 45 HB3 0.06 0.01 0.01 -0.04 1.64 1.67 1oebB1 LEU 45 HG 0.04 -0.06 -0.20 -0.04 1.64 1.38 1oebB1 LEU 45 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.87 1oebB1 LEU 45 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1oebB1 GLY 46 H 0.16 0.50 0.33 -0.55 8.43 8.88 1oebB1 GLY 46 HA2 0.11 0.10 0.24 -0.51 4.01 3.96 1oebB1 GLY 46 HA3 0.17 0.08 0.10 -0.51 4.01 3.85 1oebB1 LEU 47 H 0.17 0.72 0.51 -0.55 8.37 9.23 1oebB1 LEU 47 HA 0.17 0.33 0.92 -0.75 4.35 5.01 1oebB1 LEU 47 HB2 0.08 -0.07 0.05 -0.04 1.64 1.67 1oebB1 LEU 47 HB3 0.25 -0.02 -0.03 -0.04 1.64 1.80 1oebB1 LEU 47 HG 0.05 0.01 0.00 -0.04 1.64 1.66 1oebB1 LEU 47 HD13 -0.14 -0.03 -0.05 -0.04 0.93 0.67 1oebB1 LEU 47 HD23 0.06 0.01 -0.14 -0.04 0.89 0.77 1oebB1 PHE 48 H -0.13 0.65 0.32 -0.55 8.34 8.62 1oebB1 PHE 48 HA -0.20 0.09 0.46 -0.75 4.62 4.21 1oebB1 PHE 48 HB2 -0.25 0.03 0.03 -0.04 3.15 2.92 1oebB1 PHE 48 HB3 0.23 0.18 -0.11 -0.04 3.06 3.31 1oebB1 PHE 48 HD2 0.13 0.13 -0.40 -0.04 7.28 7.10 1oebB1 PHE 48 HE2 0.14 0.00 -0.34 -0.04 7.38 7.14 1oebB1 PHE 48 HZ 0.39 0.01 -0.28 -0.04 7.32 7.40 1oebB1 PRO 49 HA -1.25 0.23 0.77 -0.51 4.44 3.68 1oebB1 PRO 49 HB2 -0.43 -0.06 0.04 -0.04 2.28 1.79 1oebB1 PRO 49 HB3 -1.01 0.08 0.11 -0.04 2.02 1.16 1oebB1 PRO 49 HG2 -1.41 0.06 0.05 -0.04 2.03 0.69 1oebB1 PRO 49 HG3 -1.93 0.03 0.03 -0.04 2.03 0.12 1oebB1 PRO 49 HD2 -1.33 0.12 0.15 -0.04 3.68 2.57 1oebB1 PRO 49 HD3 -2.29 0.12 0.16 -0.04 3.65 1.60 1oebB1 ALA 50 H -0.77 0.58 0.23 -0.55 8.40 7.90 1oebB1 ALA 50 HA -1.25 0.03 0.24 -0.75 4.34 2.61 1oebB1 ALA 50 HB3 -1.52 0.03 -0.09 -0.04 1.41 -0.21 1oebB1 ASN 51 H -0.36 0.07 -0.21 -0.55 8.53 7.48 1oebB1 ASN 51 HA -0.21 0.26 0.52 -0.75 4.76 4.56 1oebB1 ASN 51 HB2 -0.12 0.01 0.16 -0.04 2.88 2.90 1oebB1 ASN 51 HB3 -0.17 0.02 0.08 -0.04 2.79 2.68 1oebB1 ASN 51 HD21 -0.12 -0.03 0.01 -0.04 7.03 6.85 1oebB1 ASN 51 HD22 -0.12 0.02 0.03 -0.04 7.74 7.63 1oebB1 TYR 52 H 0.11 0.50 -0.49 -0.55 8.29 7.85 1oebB1 TYR 52 HA 0.18 0.10 0.76 -0.75 4.56 4.85 1oebB1 TYR 52 HB2 0.08 0.24 0.05 -0.04 3.06 3.38 1oebB1 TYR 52 HB3 0.40 -0.06 0.02 -0.04 2.98 3.29 1oebB1 TYR 52 HD2 0.06 -0.02 -0.22 -0.04 7.15 6.94 1oebB1 TYR 52 HE2 -0.02 0.12 -0.07 -0.04 6.85 6.84 1oebB1 VAL 53 H 0.00 0.44 -0.17 -0.55 8.24 7.97 1oebB1 VAL 53 HA -0.04 0.19 1.08 -0.75 4.13 4.61 1oebB1 VAL 53 HB -0.03 -0.05 -0.34 -0.04 2.12 1.67 1oebB1 VAL 53 HG13 -0.31 -0.03 -0.39 -0.04 0.97 0.21 1oebB1 VAL 53 HG23 0.29 0.03 -0.22 -0.04 0.95 1.00 1oebB1 ALA 54 H -0.01 0.61 0.21 -0.55 8.40 8.66 1oebB1 ALA 54 HA 0.05 0.20 0.86 -0.75 4.34 4.69 1oebB1 ALA 54 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1oebB1 PRO 55 HA 0.16 0.16 0.65 -0.51 4.44 4.90 1oebB1 PRO 55 HB2 0.13 -0.00 0.04 -0.04 2.28 2.40 1oebB1 PRO 55 HB3 0.14 0.07 0.10 -0.04 2.02 2.29 1oebB1 PRO 55 HG2 0.32 0.01 0.05 -0.04 2.03 2.37 1oebB1 PRO 55 HG3 0.49 0.02 -0.02 -0.04 2.03 2.48 1oebB1 PRO 55 HD2 0.13 0.06 0.20 -0.04 3.68 4.03 1oebB1 PRO 55 HD3 0.16 0.30 0.17 -0.04 3.65 4.24 1oebB1 MET 56 H 0.14 0.66 0.37 -0.55 8.47 9.09 1oebB1 MET 56 HA 0.05 0.20 0.95 -0.75 4.52 4.97 1oebB1 MET 56 HB2 0.03 -0.06 0.01 -0.04 2.15 2.09 1oebB1 MET 56 HB3 0.03 -0.03 0.07 -0.04 2.03 2.06 1oebB1 MET 56 HG2 0.17 0.40 -0.02 -0.04 2.63 3.13 1oebB1 MET 56 HG3 0.09 -0.06 -0.08 -0.04 2.56 2.47 1oebB1 MET 56 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 1oebB1 MET 57 H 0.02 0.10 0.06 -0.55 8.47 8.11 1oebB1 MET 57 HA 0.01 0.02 0.11 -0.75 4.52 3.91 1oebB1 MET 57 HB2 0.05 0.48 0.70 -0.04 2.15 3.33 1oebB1 MET 57 HB3 0.03 -0.05 0.13 -0.04 2.03 2.09 1oebB1 MET 57 HG2 0.01 -0.07 -0.04 -0.04 2.63 2.49 1oebB1 MET 57 HG3 0.05 0.08 -0.14 -0.04 2.56 2.51 1oebB1 MET 57 HE3 0.01 -0.02 0.01 -0.04 2.10 2.07