============================================================================= 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. HIS 9 0.900 30.394 29.705 4.224 -99.200 -91.000 TYR 10 0.840 27.337 35.895 10.912 -99.200 -91.000 PHE 15 1.000 34.274 32.659 15.017 -99.200 -91.000 TRP 22 1.040 47.616 37.269 3.900 -99.200 -91.000 TRP6 22 1.020 48.332 38.509 5.785 -99.200 -91.000 PHE 37 1.000 37.442 47.326 13.611 -99.200 -91.000 PHE 45 1.000 38.799 27.644 10.104 -99.200 -91.000 TYR 52 0.840 38.404 26.950 3.908 -99.200 -91.000 TYR 65 0.840 31.069 44.366 5.097 -99.200 -91.000 TYR 71 0.840 41.278 45.022 0.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hayB1 MET 1 HA 0.03 -0.00 0.29 -0.75 4.52 4.09 3hayB1 MET 1 HB2 0.08 0.03 -0.06 -0.04 2.15 2.16 3hayB1 MET 1 HB3 0.01 -0.17 0.05 -0.04 2.03 1.87 3hayB1 MET 1 HG2 -0.05 -0.01 0.01 -0.04 2.63 2.54 3hayB1 MET 1 HG3 -0.05 0.01 -0.14 -0.04 2.56 2.34 3hayB1 MET 1 HE3 -0.22 0.03 -0.03 -0.04 2.10 1.84 3hayB1 LYS 2 H 0.09 0.41 0.24 -0.55 8.42 8.61 3hayB1 LYS 2 HA -0.03 0.17 0.93 -0.75 4.32 4.64 3hayB1 LYS 2 HB2 -0.26 0.01 -0.07 -0.04 1.87 1.51 3hayB1 LYS 2 HB3 -0.33 -0.02 -0.00 -0.04 1.79 1.39 3hayB1 LYS 2 HG2 -0.56 0.09 0.02 -0.04 1.46 0.96 3hayB1 LYS 2 HG3 -0.31 0.01 0.10 -0.04 1.46 1.22 3hayB1 LYS 2 HD2 -0.56 0.00 -0.03 -0.04 1.69 1.05 3hayB1 LYS 2 HD3 -1.65 -0.01 -0.05 -0.04 1.68 -0.07 3hayB1 LYS 2 HE2 -0.69 0.02 0.00 -0.04 2.99 2.28 3hayB1 LYS 2 HE3 -0.36 -0.01 0.01 -0.04 2.99 2.59 3hayB1 ARG 3 H -0.07 0.15 0.14 -0.55 8.46 8.13 3hayB1 ARG 3 HA -0.35 0.09 0.60 -0.75 4.34 3.93 3hayB1 ARG 3 HB2 -0.09 0.01 0.01 -0.04 1.90 1.79 3hayB1 ARG 3 HB3 -0.13 0.03 -0.03 -0.04 1.80 1.63 3hayB1 ARG 3 HG2 -0.40 -0.06 -0.07 -0.04 1.67 1.10 3hayB1 ARG 3 HG3 -1.39 0.01 -0.10 -0.04 1.67 0.14 3hayB1 ARG 3 HD2 -0.18 -0.02 -0.09 -0.04 3.22 2.89 3hayB1 ARG 3 HD3 -0.07 0.01 -0.07 -0.04 3.22 3.05 3hayB1 LEU 4 H -0.21 0.32 0.27 -0.55 8.37 8.20 3hayB1 LEU 4 HA 0.20 0.09 0.89 -0.75 4.35 4.78 3hayB1 LEU 4 HB2 -0.02 0.25 0.16 -0.04 1.64 1.99 3hayB1 LEU 4 HB3 -0.02 -0.02 -0.16 -0.04 1.64 1.39 3hayB1 LEU 4 HG 0.04 -0.01 -0.11 -0.04 1.64 1.52 3hayB1 LEU 4 HD13 0.32 -0.01 -0.37 -0.04 0.93 0.83 3hayB1 LEU 4 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 3hayB1 GLY 5 H -0.12 0.23 0.26 -0.55 8.43 8.25 3hayB1 GLY 5 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.73 3hayB1 GLY 5 HA3 -0.05 0.34 0.73 -0.51 4.01 4.52 3hayB1 LYS 6 H -0.04 0.19 0.20 -0.55 8.42 8.22 3hayB1 LYS 6 HA -0.01 0.28 0.78 -0.75 4.32 4.62 3hayB1 LYS 6 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 3hayB1 LYS 6 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 3hayB1 LYS 6 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.37 3hayB1 LYS 6 HG3 0.00 0.05 0.01 -0.04 1.46 1.48 3hayB1 LYS 6 HD2 0.00 0.02 -0.27 -0.04 1.69 1.40 3hayB1 LYS 6 HD3 -0.00 -0.05 -0.09 -0.04 1.68 1.50 3hayB1 LYS 6 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 3hayB1 LYS 6 HE3 0.01 0.04 -0.40 -0.04 2.99 2.60 3hayB1 VAL 7 H 0.02 0.64 0.39 -0.55 8.24 8.73 3hayB1 VAL 7 HA -0.01 0.07 0.66 -0.75 4.13 4.10 3hayB1 VAL 7 HB 0.06 -0.30 0.23 -0.04 2.12 2.07 3hayB1 VAL 7 HG13 0.07 0.03 -0.15 -0.04 0.97 0.89 3hayB1 VAL 7 HG23 0.07 0.07 -0.07 -0.04 0.95 0.98 3hayB1 LEU 8 H -0.08 0.66 0.43 -0.55 8.37 8.82 3hayB1 LEU 8 HA -0.10 0.11 0.68 -0.75 4.35 4.28 3hayB1 LEU 8 HB2 -0.43 0.04 0.21 -0.04 1.64 1.41 3hayB1 LEU 8 HB3 -0.80 -0.04 0.02 -0.04 1.64 0.78 3hayB1 LEU 8 HG -0.08 0.05 -0.01 -0.04 1.64 1.56 3hayB1 LEU 8 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.86 3hayB1 LEU 8 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 3hayB1 HIS 9 H -0.17 0.28 0.30 -0.55 8.41 8.28 3hayB1 HIS 9 HA 0.10 0.10 0.52 -0.75 4.63 4.60 3hayB1 HIS 9 HB2 0.08 0.03 -0.03 -0.04 3.26 3.30 3hayB1 HIS 9 HB3 0.07 0.16 0.04 -0.04 3.20 3.42 3hayB1 HIS 9 HD2 0.05 0.10 -0.16 -0.04 6.97 6.91 3hayB1 HIS 9 HE1 0.04 -0.00 -0.05 -0.04 7.75 7.69 3hayB1 TYR 10 H 0.30 0.21 0.14 -0.55 8.29 8.39 3hayB1 TYR 10 HA 0.13 0.19 1.09 -0.75 4.56 5.22 3hayB1 TYR 10 HB2 0.08 0.05 0.02 -0.04 3.06 3.17 3hayB1 TYR 10 HB3 0.07 -0.03 0.14 -0.04 2.98 3.12 3hayB1 TYR 10 HD2 0.04 -0.07 -0.19 -0.04 7.15 6.89 3hayB1 TYR 10 HE2 -0.01 -0.00 -0.15 -0.04 6.85 6.65 3hayB1 ALA 11 H -0.08 0.63 0.36 -0.55 8.40 8.76 3hayB1 ALA 11 HA -0.10 0.09 0.60 -0.75 4.34 4.17 3hayB1 ALA 11 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 3hayB1 LYS 12 H -0.11 0.15 0.19 -0.55 8.42 8.10 3hayB1 LYS 12 HA -0.11 0.16 0.40 -0.75 4.32 4.02 3hayB1 LYS 12 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 3hayB1 LYS 12 HB3 -0.03 0.03 0.13 -0.04 1.79 1.88 3hayB1 LYS 12 HG2 -0.05 -0.09 0.10 -0.04 1.46 1.38 3hayB1 LYS 12 HG3 -0.04 0.05 -0.16 -0.04 1.46 1.27 3hayB1 LYS 12 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 3hayB1 LYS 12 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 3hayB1 LYS 12 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3hayB1 LYS 12 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.90 3hayB1 GLN 13 H -0.09 -0.03 -0.26 -0.55 8.47 7.54 3hayB1 GLN 13 HA -0.05 0.13 0.44 -0.75 4.36 4.12 3hayB1 GLN 13 HB2 0.10 -0.07 -0.03 -0.04 2.15 2.10 3hayB1 GLN 13 HB3 0.05 0.07 -0.02 -0.04 2.02 2.08 3hayB1 GLN 13 HG2 -0.00 0.06 -0.00 -0.04 2.40 2.41 3hayB1 GLN 13 HG3 -0.02 -0.10 -0.00 -0.04 2.39 2.23 3hayB1 GLN 13 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 3hayB1 GLN 13 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 3hayB1 GLY 14 H -0.29 -0.00 -0.26 -0.55 8.43 7.33 3hayB1 GLY 14 HA2 -0.17 0.06 0.19 -0.51 4.01 3.58 3hayB1 GLY 14 HA3 -0.29 0.20 0.87 -0.51 4.01 4.28 3hayB1 PHE 15 H -0.33 0.14 0.17 -0.55 8.34 7.76 3hayB1 PHE 15 HA 0.04 0.58 0.98 -0.75 4.62 5.46 3hayB1 PHE 15 HB2 -0.04 -0.12 0.00 -0.04 3.15 2.95 3hayB1 PHE 15 HB3 0.04 -0.07 -0.06 -0.04 3.06 2.93 3hayB1 PHE 15 HD2 -0.01 -0.11 -0.39 -0.04 7.28 6.73 3hayB1 PHE 15 HE2 -0.00 -0.03 -0.19 -0.04 7.38 7.12 3hayB1 PHE 15 HZ 0.01 0.02 -0.13 -0.04 7.32 7.17 3hayB1 LEU 16 H 0.24 0.43 0.31 -0.55 8.37 8.80 3hayB1 LEU 16 HA 0.25 0.17 1.04 -0.75 4.35 5.06 3hayB1 LEU 16 HB2 0.12 -0.03 0.16 -0.04 1.64 1.85 3hayB1 LEU 16 HB3 0.11 0.03 -0.05 -0.04 1.64 1.70 3hayB1 LEU 16 HG 0.42 -0.02 -0.07 -0.04 1.64 1.94 3hayB1 LEU 16 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.81 3hayB1 LEU 16 HD23 0.17 0.07 -0.11 -0.04 0.89 0.98 3hayB1 ILE 17 H 0.15 0.66 0.37 -0.55 8.25 8.88 3hayB1 ILE 17 HA 0.09 0.29 0.73 -0.75 4.18 4.53 3hayB1 ILE 17 HB 0.06 -0.06 0.24 -0.04 1.89 2.09 3hayB1 ILE 17 HG12 0.22 0.00 -0.06 -0.04 1.49 1.62 3hayB1 ILE 17 HG13 0.19 -0.01 -0.16 -0.04 1.21 1.18 3hayB1 ILE 17 HG23 0.14 -0.01 -0.15 -0.04 0.93 0.88 3hayB1 ILE 17 HD13 0.26 0.01 0.00 -0.04 0.88 1.11 3hayB1 VAL 18 H -0.01 0.65 0.43 -0.55 8.24 8.77 3hayB1 VAL 18 HA -0.03 0.11 0.95 -0.75 4.13 4.40 3hayB1 VAL 18 HB -0.06 0.01 -0.02 -0.04 2.12 2.01 3hayB1 VAL 18 HG13 -0.04 0.02 -0.29 -0.04 0.97 0.61 3hayB1 VAL 18 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 3hayB1 ARG 19 H -0.08 0.37 0.09 -0.55 8.46 8.29 3hayB1 ARG 19 HA -0.26 0.18 0.90 -0.75 4.34 4.40 3hayB1 ARG 19 HB2 -0.14 -0.07 0.03 -0.04 1.90 1.69 3hayB1 ARG 19 HB3 -0.11 -0.03 0.20 -0.04 1.80 1.81 3hayB1 ARG 19 HG2 -0.18 -0.07 -0.03 -0.04 1.67 1.36 3hayB1 ARG 19 HG3 -0.24 0.14 -0.18 -0.04 1.67 1.35 3hayB1 ARG 19 HD2 -0.86 0.03 -0.07 -0.04 3.22 2.27 3hayB1 ARG 19 HD3 -0.50 -0.09 -0.05 -0.04 3.22 2.53 3hayB1 THR 20 H -0.20 0.50 0.16 -0.55 8.28 8.19 3hayB1 THR 20 HA -0.04 0.38 0.92 -0.75 4.39 4.89 3hayB1 THR 20 HB -0.11 -0.13 -0.16 -0.04 4.32 3.89 3hayB1 THR 20 HG23 -0.29 0.06 -0.12 -0.04 1.22 0.82 3hayB1 ASN 21 H 0.15 0.05 0.26 -0.55 8.53 8.44 3hayB1 ASN 21 HA -0.02 0.30 1.13 -0.75 4.76 5.41 3hayB1 ASN 21 HB2 0.04 0.02 0.16 -0.04 2.88 3.05 3hayB1 ASN 21 HB3 0.01 -0.03 0.01 -0.04 2.79 2.74 3hayB1 ASN 21 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.97 3hayB1 ASN 21 HD22 0.05 -0.00 -0.05 -0.04 7.74 7.70 3hayB1 TRP 22 H 0.30 -0.04 0.15 -0.55 7.97 7.83 3hayB1 TRP 22 HA -0.04 0.23 0.90 -0.75 4.62 4.97 3hayB1 TRP 22 HB2 -0.02 -0.02 0.08 -0.04 3.23 3.22 3hayB1 TRP 22 HB3 -0.03 -0.01 0.01 -0.04 3.23 3.16 3hayB1 TRP 22 HD1 -0.05 -0.12 0.14 -0.04 7.22 7.15 3hayB1 TRP 22 HE1 -0.05 0.04 -0.18 -0.04 10.20 9.97 3hayB1 TRP 22 HE3 -0.01 0.06 -0.17 -0.04 7.59 7.42 3hayB1 TRP 22 HZ2 -0.00 -0.01 -0.15 -0.04 7.44 7.23 3hayB1 TRP 22 HZ3 -0.00 0.01 -0.08 -0.04 7.13 7.02 3hayB1 TRP 22 HH2 0.01 -0.02 -0.08 -0.04 7.19 7.05 3hayB1 VAL 23 H 0.18 0.11 0.11 -0.55 8.24 8.08 3hayB1 VAL 23 HA -0.24 0.23 0.72 -0.75 4.13 4.08 3hayB1 VAL 23 HB 0.02 -0.08 0.17 -0.04 2.12 2.19 3hayB1 VAL 23 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 3hayB1 VAL 23 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 3hayB1 PRO 24 HA -0.42 0.11 0.61 -0.51 4.44 4.23 3hayB1 PRO 24 HB2 -0.32 0.08 -0.01 -0.04 2.28 1.99 3hayB1 PRO 24 HB3 -0.76 -0.01 0.02 -0.04 2.02 1.23 3hayB1 PRO 24 HG2 -0.43 -0.01 -0.04 -0.04 2.03 1.51 3hayB1 PRO 24 HG3 -1.02 0.04 -0.08 -0.04 2.03 0.93 3hayB1 PRO 24 HD2 -0.33 0.05 0.11 -0.04 3.68 3.48 3hayB1 PRO 24 HD3 -0.55 0.49 0.32 -0.04 3.65 3.87 3hayB1 SER 25 H -0.09 0.08 0.05 -0.55 8.46 7.96 3hayB1 SER 25 HA -0.04 0.23 0.81 -0.75 4.49 4.72 3hayB1 SER 25 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 3hayB1 SER 25 HB3 0.01 0.04 -0.05 -0.04 3.93 3.89 3hayB1 LEU 26 H -0.00 0.13 0.09 -0.55 8.37 8.04 3hayB1 LEU 26 HA -0.00 0.06 0.49 -0.75 4.35 4.15 3hayB1 LEU 26 HB2 0.00 -0.02 0.09 -0.04 1.64 1.68 3hayB1 LEU 26 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 3hayB1 LEU 26 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3hayB1 LEU 26 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 3hayB1 LEU 26 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 3hayB1 ASN 27 H 0.03 0.28 0.16 -0.55 8.53 8.45 3hayB1 ASN 27 HA 0.05 0.11 0.45 -0.75 4.76 4.61 3hayB1 ASN 27 HB2 0.03 0.10 -0.08 -0.04 2.88 2.89 3hayB1 ASN 27 HB3 0.05 -0.03 0.20 -0.04 2.79 2.96 3hayB1 ASN 27 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 3hayB1 ASN 27 HD22 0.03 0.00 -0.04 -0.04 7.74 7.69 3hayB1 ASP 28 H 0.03 0.04 0.13 -0.55 8.40 8.05 3hayB1 ASP 28 HA 0.07 0.22 0.89 -0.75 4.63 5.05 3hayB1 ASP 28 HB2 0.00 -0.03 0.06 -0.04 2.71 2.70 3hayB1 ASP 28 HB3 0.06 0.10 -0.04 -0.04 2.70 2.78 3hayB1 ARG 29 H 0.11 0.19 0.19 -0.55 8.46 8.39 3hayB1 ARG 29 HA 0.18 0.16 0.72 -0.75 4.34 4.64 3hayB1 ARG 29 HB2 0.14 0.04 0.20 -0.04 1.90 2.23 3hayB1 ARG 29 HB3 0.23 -0.04 -0.01 -0.04 1.80 1.95 3hayB1 ARG 29 HG2 0.32 0.03 0.03 -0.04 1.67 2.01 3hayB1 ARG 29 HG3 0.14 0.03 0.05 -0.04 1.67 1.85 3hayB1 ARG 29 HD2 0.06 0.02 -0.00 -0.04 3.22 3.27 3hayB1 ARG 29 HD3 0.10 0.02 0.00 -0.04 3.22 3.31 3hayB1 VAL 30 H -0.14 0.48 0.35 -0.55 8.24 8.38 3hayB1 VAL 30 HA 0.02 0.31 1.02 -0.75 4.13 4.73 3hayB1 VAL 30 HB -0.17 -0.13 0.04 -0.04 2.12 1.82 3hayB1 VAL 30 HG13 -0.07 0.04 -0.14 -0.04 0.97 0.77 3hayB1 VAL 30 HG23 -0.02 0.05 -0.22 -0.04 0.95 0.72 3hayB1 VAL 31 H 0.07 0.31 0.00 -0.55 8.24 8.07 3hayB1 VAL 31 HA -0.05 0.22 0.84 -0.75 4.13 4.38 3hayB1 VAL 31 HB 0.03 -0.07 -0.12 -0.04 2.12 1.91 3hayB1 VAL 31 HG13 0.11 -0.01 -0.48 -0.04 0.97 0.55 3hayB1 VAL 31 HG23 0.05 0.02 -0.21 -0.04 0.95 0.76 3hayB1 ASP 32 H 0.05 0.28 0.12 -0.55 8.40 8.31 3hayB1 ASP 32 HA 0.25 0.23 0.82 -0.75 4.63 5.17 3hayB1 ASP 32 HB2 0.22 -0.05 0.26 -0.04 2.71 3.10 3hayB1 ASP 32 HB3 0.32 0.07 0.08 -0.04 2.70 3.12 3hayB1 LYS 33 H 0.11 0.17 0.17 -0.55 8.42 8.32 3hayB1 LYS 33 HA -0.46 0.18 0.44 -0.75 4.32 3.73 3hayB1 LYS 33 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 3hayB1 LYS 33 HB3 0.18 0.05 0.09 -0.04 1.79 2.07 3hayB1 LYS 33 HG2 0.08 -0.06 0.14 -0.04 1.46 1.58 3hayB1 LYS 33 HG3 0.02 0.02 -0.05 -0.04 1.46 1.40 3hayB1 LYS 33 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 3hayB1 LYS 33 HD3 0.05 0.03 0.00 -0.04 1.68 1.71 3hayB1 LYS 33 HE2 0.14 0.02 0.05 -0.04 2.99 3.15 3hayB1 LYS 33 HE3 0.08 -0.03 0.07 -0.04 2.99 3.07 3hayB1 ARG 34 H -0.00 -0.01 -0.21 -0.55 8.46 7.69 3hayB1 ARG 34 HA -0.04 0.29 0.77 -0.75 4.34 4.60 3hayB1 ARG 34 HB2 0.02 -0.05 0.04 -0.04 1.90 1.87 3hayB1 ARG 34 HB3 0.00 0.06 0.14 -0.04 1.80 1.96 3hayB1 ARG 34 HG2 -0.01 0.09 -0.07 -0.04 1.67 1.64 3hayB1 ARG 34 HG3 -0.00 -0.10 -0.19 -0.04 1.67 1.33 3hayB1 ARG 34 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 3hayB1 ARG 34 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 3hayB1 LEU 35 H -0.07 0.25 -0.47 -0.55 8.37 7.53 3hayB1 LEU 35 HA -0.01 0.03 0.15 -0.75 4.35 3.76 3hayB1 LEU 35 HB2 -0.01 0.14 -0.26 -0.04 1.64 1.47 3hayB1 LEU 35 HB3 0.00 -0.02 0.16 -0.04 1.64 1.74 3hayB1 LEU 35 HG -0.07 0.04 -0.14 -0.04 1.64 1.43 3hayB1 LEU 35 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.81 3hayB1 LEU 35 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 3hayB1 GLN 36 H 0.04 -0.06 -0.24 -0.55 8.47 7.67 3hayB1 GLN 36 HA 0.08 0.22 0.92 -0.75 4.36 4.83 3hayB1 GLN 36 HB2 0.08 -0.13 -0.01 -0.04 2.15 2.05 3hayB1 GLN 36 HB3 0.09 0.09 -0.03 -0.04 2.02 2.12 3hayB1 GLN 36 HG2 0.05 0.05 -0.02 -0.04 2.40 2.44 3hayB1 GLN 36 HG3 0.04 0.12 -0.22 -0.04 2.39 2.28 3hayB1 GLN 36 HE21 0.05 0.01 -0.02 -0.04 6.97 6.96 3hayB1 GLN 36 HE22 0.06 -0.10 -0.05 -0.04 7.69 7.56 3hayB1 PHE 37 H 0.21 0.15 0.12 -0.55 8.34 8.27 3hayB1 PHE 37 HA 0.00 0.04 0.35 -0.75 4.62 4.26 3hayB1 PHE 37 HB2 0.01 0.00 0.10 -0.04 3.15 3.22 3hayB1 PHE 37 HB3 0.00 0.02 0.08 -0.04 3.06 3.13 3hayB1 PHE 37 HD2 0.00 0.01 -0.12 -0.04 7.28 7.13 3hayB1 PHE 37 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 3hayB1 PHE 37 HZ 0.01 0.00 -0.13 -0.04 7.32 7.16 3hayB1 VAL 38 H -0.74 0.48 0.39 -0.55 8.24 7.82 3hayB1 VAL 38 HA -0.28 0.15 0.91 -0.75 4.13 4.15 3hayB1 VAL 38 HB -0.33 0.05 -0.02 -0.04 2.12 1.78 3hayB1 VAL 38 HG13 -0.52 -0.02 -0.18 -0.04 0.97 0.21 3hayB1 VAL 38 HG23 -0.25 0.01 -0.14 -0.04 0.95 0.54 3hayB1 GLY 39 H -0.66 0.34 0.32 -0.55 8.43 7.88 3hayB1 GLY 39 HA2 -0.27 -0.01 0.62 -0.51 4.01 3.84 3hayB1 GLY 39 HA3 -0.20 0.07 0.33 -0.51 4.01 3.70 3hayB1 ILE 40 H -0.02 0.71 0.33 -0.55 8.25 8.73 3hayB1 ILE 40 HA 0.03 0.33 1.01 -0.75 4.18 4.81 3hayB1 ILE 40 HB 0.18 -0.02 -0.11 -0.04 1.89 1.90 3hayB1 ILE 40 HG12 0.07 0.07 -0.05 -0.04 1.49 1.55 3hayB1 ILE 40 HG13 0.09 0.08 -0.05 -0.04 1.21 1.29 3hayB1 ILE 40 HG23 0.08 0.01 -0.00 -0.04 0.93 0.97 3hayB1 ILE 40 HD13 0.10 0.00 -0.07 -0.04 0.88 0.87 3hayB1 VAL 41 H 0.04 0.37 0.29 -0.55 8.24 8.39 3hayB1 VAL 41 HA 0.04 0.08 0.58 -0.75 4.13 4.08 3hayB1 VAL 41 HB 0.01 -0.39 0.26 -0.04 2.12 1.95 3hayB1 VAL 41 HG13 -0.04 0.04 -0.15 -0.04 0.97 0.78 3hayB1 VAL 41 HG23 -0.03 0.06 -0.03 -0.04 0.95 0.91 3hayB1 LYS 42 H 0.10 0.27 0.38 -0.55 8.42 8.62 3hayB1 LYS 42 HA 0.08 0.15 1.01 -0.75 4.32 4.81 3hayB1 LYS 42 HB2 0.42 -0.00 0.06 -0.04 1.87 2.31 3hayB1 LYS 42 HB3 0.24 0.00 -0.00 -0.04 1.79 1.99 3hayB1 LYS 42 HG2 0.11 0.04 -0.33 -0.04 1.46 1.25 3hayB1 LYS 42 HG3 0.15 0.01 -0.02 -0.04 1.46 1.55 3hayB1 LYS 42 HD2 0.10 -0.01 0.03 -0.04 1.69 1.77 3hayB1 LYS 42 HD3 0.08 -0.01 0.14 -0.04 1.68 1.85 3hayB1 LYS 42 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 3hayB1 LYS 42 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 3hayB1 ASP 43 H 0.01 0.28 0.25 -0.55 8.40 8.40 3hayB1 ASP 43 HA 0.01 0.15 0.80 -0.75 4.63 4.83 3hayB1 ASP 43 HB2 -0.19 -0.02 -0.26 -0.04 2.71 2.21 3hayB1 ASP 43 HB3 -0.10 -0.08 0.00 -0.04 2.70 2.48 3hayB1 VAL 44 H 0.03 0.24 0.13 -0.55 8.24 8.09 3hayB1 VAL 44 HA -0.19 0.19 1.03 -0.75 4.13 4.41 3hayB1 VAL 44 HB -0.06 -0.02 0.05 -0.04 2.12 2.04 3hayB1 VAL 44 HG13 -0.18 0.05 -0.07 -0.04 0.97 0.74 3hayB1 VAL 44 HG23 -0.13 -0.01 -0.22 -0.04 0.95 0.55 3hayB1 PHE 45 H -0.48 0.58 0.27 -0.55 8.34 8.15 3hayB1 PHE 45 HA -0.03 0.17 0.72 -0.75 4.62 4.72 3hayB1 PHE 45 HB2 -0.04 -0.15 0.15 -0.04 3.15 3.07 3hayB1 PHE 45 HB3 -0.06 0.07 -0.17 -0.04 3.06 2.85 3hayB1 PHE 45 HD2 -0.10 -0.04 -0.34 -0.04 7.28 6.77 3hayB1 PHE 45 HE2 -0.25 -0.02 -0.12 -0.04 7.38 6.95 3hayB1 PHE 45 HZ -0.12 -0.04 -0.17 -0.04 7.32 6.95 3hayB1 GLY 46 H 0.26 0.05 0.15 -0.55 8.43 8.34 3hayB1 GLY 46 HA2 0.20 -0.03 0.35 -0.51 4.01 4.02 3hayB1 GLY 46 HA3 0.25 0.06 0.63 -0.51 4.01 4.43 3hayB1 PRO 47 HA 0.03 0.03 0.29 -0.51 4.44 4.29 3hayB1 PRO 47 HB2 -0.00 -0.07 -0.11 -0.04 2.28 2.06 3hayB1 PRO 47 HB3 0.02 -0.03 0.11 -0.04 2.02 2.09 3hayB1 PRO 47 HG2 0.06 0.10 0.08 -0.04 2.03 2.24 3hayB1 PRO 47 HG3 0.09 -0.00 0.09 -0.04 2.03 2.16 3hayB1 PRO 47 HD2 0.09 0.35 0.20 -0.04 3.68 4.28 3hayB1 PRO 47 HD3 0.25 0.02 0.26 -0.04 3.65 4.13 3hayB1 VAL 48 H 0.01 0.04 0.12 -0.55 8.24 7.85 3hayB1 VAL 48 HA -0.01 0.19 0.40 -0.75 4.13 3.96 3hayB1 VAL 48 HB 0.00 0.01 0.08 -0.04 2.12 2.17 3hayB1 VAL 48 HG13 0.00 -0.02 0.10 -0.04 0.97 1.00 3hayB1 VAL 48 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 3hayB1 LYS 49 H -0.01 -0.05 -0.00 -0.55 8.42 7.80 3hayB1 LYS 49 HA -0.01 0.13 0.37 -0.75 4.32 4.06 3hayB1 LYS 49 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 3hayB1 LYS 49 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 3hayB1 LYS 49 HG2 -0.00 -0.13 0.10 -0.04 1.46 1.39 3hayB1 LYS 49 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 3hayB1 LYS 49 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 3hayB1 LYS 49 HD3 0.00 0.03 -0.07 -0.04 1.68 1.61 3hayB1 LYS 49 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 3hayB1 LYS 49 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3hayB1 MET 50 H -0.05 -0.10 -0.29 -0.55 8.47 7.49 3hayB1 MET 50 HA -0.09 0.39 0.95 -0.75 4.52 5.01 3hayB1 MET 50 HB2 -0.07 -0.10 -0.12 -0.04 2.15 1.82 3hayB1 MET 50 HB3 -0.12 -0.12 0.14 -0.04 2.03 1.89 3hayB1 MET 50 HG2 -0.15 -0.14 -0.05 -0.04 2.63 2.26 3hayB1 MET 50 HG3 -0.21 0.20 -0.10 -0.04 2.56 2.41 3hayB1 MET 50 HE3 -0.08 -0.02 -0.22 -0.04 2.10 1.74 3hayB1 PRO 51 HA -0.11 -0.05 0.65 -0.51 4.44 4.42 3hayB1 PRO 51 HB2 -0.19 0.03 -0.03 -0.04 2.28 2.05 3hayB1 PRO 51 HB3 -0.09 0.17 -0.08 -0.04 2.02 1.97 3hayB1 PRO 51 HG2 -0.20 -0.02 -0.15 -0.04 2.03 1.62 3hayB1 PRO 51 HG3 -0.12 0.02 -0.20 -0.04 2.03 1.69 3hayB1 PRO 51 HD2 -0.12 0.13 -0.15 -0.04 3.68 3.50 3hayB1 PRO 51 HD3 -0.08 0.22 -0.52 -0.04 3.65 3.22 3hayB1 TYR 52 H -0.04 0.13 0.23 -0.55 8.29 8.07 3hayB1 TYR 52 HA -0.26 0.20 0.85 -0.75 4.56 4.61 3hayB1 TYR 52 HB2 -0.87 -0.08 -0.01 -0.04 3.06 2.05 3hayB1 TYR 52 HB3 -0.35 -0.05 0.01 -0.04 2.98 2.54 3hayB1 TYR 52 HD2 -0.06 -0.02 0.00 -0.04 7.15 7.03 3hayB1 TYR 52 HE2 0.01 -0.02 0.00 -0.04 6.85 6.80 3hayB1 VAL 53 H -0.17 0.53 0.35 -0.55 8.24 8.40 3hayB1 VAL 53 HA -0.34 0.19 1.05 -0.75 4.13 4.28 3hayB1 VAL 53 HB -0.15 -0.07 0.08 -0.04 2.12 1.94 3hayB1 VAL 53 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.64 3hayB1 VAL 53 HG23 -0.28 0.03 -0.23 -0.04 0.95 0.44 3hayB1 ALA 54 H -0.08 0.65 0.31 -0.55 8.40 8.73 3hayB1 ALA 54 HA 0.10 0.16 0.77 -0.75 4.34 4.62 3hayB1 ALA 54 HB3 -0.21 -0.01 0.02 -0.04 1.41 1.17 3hayB1 ILE 55 H 0.27 0.17 0.25 -0.55 8.25 8.39 3hayB1 ILE 55 HA 0.16 0.12 0.93 -0.75 4.18 4.63 3hayB1 ILE 55 HB 0.08 -0.09 0.10 -0.04 1.89 1.93 3hayB1 ILE 55 HG12 0.05 0.19 -0.15 -0.04 1.49 1.54 3hayB1 ILE 55 HG13 0.00 -0.03 -0.12 -0.04 1.21 1.02 3hayB1 ILE 55 HG23 -0.02 -0.00 -0.34 -0.04 0.93 0.53 3hayB1 ILE 55 HD13 -0.01 0.01 -0.28 -0.04 0.88 0.56 3hayB1 LYS 56 H 0.13 0.58 0.33 -0.55 8.42 8.91 3hayB1 LYS 56 HA -0.12 0.33 0.88 -0.75 4.32 4.65 3hayB1 LYS 56 HB2 0.03 -0.03 0.11 -0.04 1.87 1.95 3hayB1 LYS 56 HB3 0.06 0.06 0.23 -0.04 1.79 2.10 3hayB1 LYS 56 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.35 3hayB1 LYS 56 HG3 -0.01 0.00 -0.31 -0.04 1.46 1.10 3hayB1 LYS 56 HD2 -0.18 0.14 0.10 -0.04 1.69 1.71 3hayB1 LYS 56 HD3 -0.13 -0.05 0.03 -0.04 1.68 1.49 3hayB1 LYS 56 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.84 3hayB1 LYS 56 HE3 -0.03 0.07 -0.04 -0.04 2.99 2.95 3hayB1 PRO 57 HA -0.06 0.03 0.53 -0.51 4.44 4.42 3hayB1 PRO 57 HB2 -0.02 0.07 0.07 -0.04 2.28 2.36 3hayB1 PRO 57 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.93 3hayB1 PRO 57 HG2 0.18 0.03 0.01 -0.04 2.03 2.20 3hayB1 PRO 57 HG3 0.16 -0.02 -0.03 -0.04 2.03 2.10 3hayB1 PRO 57 HD2 -0.04 0.11 0.22 -0.04 3.68 3.93 3hayB1 PRO 57 HD3 -0.06 0.43 0.41 -0.04 3.65 4.39 3hayB1 LYS 58 H -0.05 0.25 0.36 -0.55 8.42 8.42 3hayB1 LYS 58 HA 0.05 0.21 0.83 -0.75 4.32 4.65 3hayB1 LYS 58 HB2 0.25 -0.05 0.08 -0.04 1.87 2.11 3hayB1 LYS 58 HB3 0.22 -0.02 0.18 -0.04 1.79 2.12 3hayB1 LYS 58 HG2 0.08 0.04 0.00 -0.04 1.46 1.53 3hayB1 LYS 58 HG3 0.08 0.02 -0.17 -0.04 1.46 1.34 3hayB1 LYS 58 HD2 0.23 -0.03 -0.06 -0.04 1.69 1.79 3hayB1 LYS 58 HD3 0.16 -0.02 -0.01 -0.04 1.68 1.77 3hayB1 LYS 58 HE2 0.07 -0.02 -0.03 -0.04 2.99 2.97 3hayB1 LYS 58 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 3hayB1 VAL 59 H -0.01 0.12 -0.34 -0.55 8.24 7.46 3hayB1 VAL 59 HA 0.05 0.19 0.75 -0.75 4.13 4.36 3hayB1 VAL 59 HB 0.02 -0.18 0.06 -0.04 2.12 1.97 3hayB1 VAL 59 HG13 0.01 0.03 -0.03 -0.04 0.97 0.94 3hayB1 VAL 59 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.67 3hayB1 SER 60 H 0.03 0.12 0.10 -0.55 8.46 8.16 3hayB1 SER 60 HA 0.00 0.17 0.51 -0.75 4.49 4.42 3hayB1 SER 60 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 3hayB1 SER 60 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 3hayB1 ASN 61 H 0.02 0.08 -0.06 -0.55 8.53 8.03 3hayB1 ASN 61 HA -0.04 0.31 1.00 -0.75 4.76 5.28 3hayB1 ASN 61 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 3hayB1 ASN 61 HB3 0.01 -0.13 0.07 -0.04 2.79 2.70 3hayB1 ASN 61 HD21 -0.02 0.04 0.00 -0.04 7.03 7.01 3hayB1 ASN 61 HD22 -0.04 -0.05 0.11 -0.04 7.74 7.72 3hayB1 PRO 62 HA 0.01 0.13 0.68 -0.51 4.44 4.76 3hayB1 PRO 62 HB2 -0.51 0.02 0.01 -0.04 2.28 1.76 3hayB1 PRO 62 HB3 -0.14 0.03 0.01 -0.04 2.02 1.88 3hayB1 PRO 62 HG2 -0.51 0.07 -0.05 -0.04 2.03 1.50 3hayB1 PRO 62 HG3 -0.14 0.14 -0.09 -0.04 2.03 1.90 3hayB1 PRO 62 HD2 -0.20 0.08 0.11 -0.04 3.68 3.63 3hayB1 PRO 62 HD3 -0.09 0.38 -0.25 -0.04 3.65 3.65 3hayB1 GLU 63 H -0.09 0.09 -0.24 -0.55 8.60 7.81 3hayB1 GLU 63 HA -0.08 0.19 0.64 -0.75 4.29 4.28 3hayB1 GLU 63 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.01 3hayB1 GLU 63 HB3 -0.02 0.04 0.04 -0.04 1.99 2.01 3hayB1 GLU 63 HG2 -0.03 0.03 0.00 -0.04 2.34 2.30 3hayB1 GLU 63 HG3 -0.11 0.04 -0.04 -0.04 2.34 2.19 3hayB1 ILE 64 H 0.02 0.09 -0.25 -0.55 8.25 7.56 3hayB1 ILE 64 HA -0.03 0.24 0.75 -0.75 4.18 4.39 3hayB1 ILE 64 HB -0.11 0.04 0.07 -0.04 1.89 1.85 3hayB1 ILE 64 HG12 0.02 -0.06 -0.00 -0.04 1.49 1.40 3hayB1 ILE 64 HG13 -0.05 0.04 -0.14 -0.04 1.21 1.02 3hayB1 ILE 64 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 3hayB1 ILE 64 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.77 3hayB1 TYR 65 H 0.15 0.08 -0.48 -0.55 8.29 7.49 3hayB1 TYR 65 HA 0.00 0.18 0.51 -0.75 4.56 4.50 3hayB1 TYR 65 HB2 -0.02 0.04 -0.02 -0.04 3.06 3.01 3hayB1 TYR 65 HB3 0.01 -0.03 0.08 -0.04 2.98 2.99 3hayB1 TYR 65 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 3hayB1 TYR 65 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 3hayB1 VAL 66 H 0.04 0.19 -0.84 -0.55 8.24 7.08 3hayB1 VAL 66 HA 0.09 0.05 0.64 -0.75 4.13 4.15 3hayB1 VAL 66 HB 0.07 0.05 -0.05 -0.04 2.12 2.15 3hayB1 VAL 66 HG13 0.11 -0.03 -0.07 -0.04 0.97 0.94 3hayB1 VAL 66 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 3hayB1 GLY 67 H 0.05 0.21 0.07 -0.55 8.43 8.21 3hayB1 GLY 67 HA2 0.02 0.12 0.37 -0.51 4.01 4.01 3hayB1 GLY 67 HA3 0.02 0.09 0.64 -0.51 4.01 4.25 3hayB1 GLU 68 H 0.06 0.08 0.07 -0.55 8.60 8.26 3hayB1 GLU 68 HA 0.03 0.23 0.81 -0.75 4.29 4.61 3hayB1 GLU 68 HB2 0.19 0.09 -0.11 -0.04 2.09 2.21 3hayB1 GLU 68 HB3 0.17 -0.05 -0.01 -0.04 1.99 2.06 3hayB1 GLU 68 HG2 -0.03 0.13 -0.56 -0.04 2.34 1.84 3hayB1 GLU 68 HG3 -0.16 -0.06 -0.12 -0.04 2.34 1.96 3hayB1 VAL 69 H 0.09 0.17 0.13 -0.55 8.24 8.08 3hayB1 VAL 69 HA -0.00 0.43 1.07 -0.75 4.13 4.88 3hayB1 VAL 69 HB 0.09 -0.07 0.13 -0.04 2.12 2.23 3hayB1 VAL 69 HG13 -0.19 0.01 -0.13 -0.04 0.97 0.62 3hayB1 VAL 69 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 3hayB1 LEU 70 H -0.02 0.35 0.20 -0.55 8.37 8.35 3hayB1 LEU 70 HA 0.18 0.14 0.93 -0.75 4.35 4.85 3hayB1 LEU 70 HB2 0.01 -0.00 -0.00 -0.04 1.64 1.60 3hayB1 LEU 70 HB3 0.02 0.09 -0.04 -0.04 1.64 1.68 3hayB1 LEU 70 HG 0.09 -0.07 -0.29 -0.04 1.64 1.33 3hayB1 LEU 70 HD13 -0.05 0.00 -0.14 -0.04 0.93 0.70 3hayB1 LEU 70 HD23 -0.05 0.00 -0.20 -0.04 0.89 0.60 3hayB1 TYR 71 H 0.26 0.62 0.32 -0.55 8.29 8.94 3hayB1 TYR 71 HA 0.09 0.09 0.93 -0.75 4.56 4.92 3hayB1 TYR 71 HB2 0.04 0.11 -0.02 -0.04 3.06 3.15 3hayB1 TYR 71 HB3 0.05 0.00 0.04 -0.04 2.98 3.03 3hayB1 TYR 71 HD2 0.03 -0.01 -0.39 -0.04 7.15 6.75 3hayB1 TYR 71 HE2 0.02 -0.00 -0.18 -0.04 6.85 6.65 3hayB1 VAL 72 H 0.27 0.58 0.29 -0.55 8.24 8.83 3hayB1 VAL 72 HA 0.16 0.26 0.85 -0.75 4.13 4.64 3hayB1 VAL 72 HB 0.45 -0.01 0.08 -0.04 2.12 2.60 3hayB1 VAL 72 HG13 0.28 -0.00 -0.14 -0.04 0.97 1.07 3hayB1 VAL 72 HG23 0.19 0.01 -0.12 -0.04 0.95 1.00 3hayB1 ASP 73 H 0.12 0.33 0.03 -0.55 8.40 8.32 3hayB1 ASP 73 HA 0.07 0.04 0.41 -0.75 4.63 4.39 3hayB1 ASP 73 HB2 0.11 -0.06 -0.08 -0.04 2.71 2.65 3hayB1 ASP 73 HB3 0.10 0.01 0.02 -0.04 2.70 2.79 3hayB1 GLU 74 H 0.04 0.18 0.13 -0.55 8.60 8.40 3hayB1 GLU 74 HA 0.05 0.21 0.68 -0.75 4.29 4.48 3hayB1 GLU 74 HB2 0.02 0.02 0.01 -0.04 2.09 2.10 3hayB1 GLU 74 HB3 0.01 0.09 0.08 -0.04 1.99 2.12 3hayB1 GLU 74 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 3hayB1 GLU 74 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32