============================================================================= 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 -30.249 26.627 28.339 -99.200 -91.000 TYR 11 0.840 -34.123 30.843 25.764 -99.200 -91.000 PHE 17 1.000 -49.514 19.503 20.948 -99.200 -91.000 PHE 20 1.000 -47.614 22.629 14.329 -99.200 -91.000 TRP 28 1.040 -42.456 39.640 22.691 -99.200 -91.000 TRP6 28 1.020 -40.151 39.570 22.159 -99.200 -91.000 PHE 29 1.000 -40.041 41.525 17.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ha6B1 GLY 0 HA2 0.00 -0.06 0.14 -0.51 4.01 3.58 3ha6B1 GLY 0 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 3ha6B1 MET 1 H 0.00 0.05 0.10 -0.55 8.47 8.07 3ha6B1 MET 1 HA 0.00 0.11 0.57 -0.75 4.52 4.45 3ha6B1 MET 1 HB2 0.00 -0.03 0.11 -0.04 2.15 2.18 3ha6B1 MET 1 HB3 0.00 -0.02 0.02 -0.04 2.03 2.00 3ha6B1 MET 1 HG2 0.00 0.03 0.10 -0.04 2.63 2.73 3ha6B1 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 3ha6B1 MET 1 HE3 0.01 0.02 -0.24 -0.04 2.10 1.85 3ha6B1 SER 2 H 0.00 0.26 0.24 -0.55 8.46 8.42 3ha6B1 SER 2 HA 0.01 0.10 0.52 -0.75 4.49 4.36 3ha6B1 SER 2 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 3ha6B1 SER 2 HB3 0.01 0.12 -0.12 -0.04 3.93 3.90 3ha6B1 GLN 3 H 0.01 0.20 0.11 -0.55 8.47 8.24 3ha6B1 GLN 3 HA 0.01 0.13 0.84 -0.75 4.36 4.58 3ha6B1 GLN 3 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 3ha6B1 GLN 3 HB3 0.01 -0.01 0.06 -0.04 2.02 2.05 3ha6B1 GLN 3 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 3ha6B1 GLN 3 HG3 0.01 0.08 0.01 -0.04 2.39 2.44 3ha6B1 GLN 3 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 3ha6B1 GLN 3 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.61 3ha6B1 VAL 4 H 0.00 0.14 0.11 -0.55 8.24 7.95 3ha6B1 VAL 4 HA 0.00 0.09 0.68 -0.75 4.13 4.15 3ha6B1 VAL 4 HB -0.00 0.11 0.02 -0.04 2.12 2.20 3ha6B1 VAL 4 HG13 0.00 0.01 -0.02 -0.04 0.97 0.91 3ha6B1 VAL 4 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 3ha6B1 LYS 5 H 0.01 0.11 0.16 -0.55 8.42 8.14 3ha6B1 LYS 5 HA 0.01 0.02 0.53 -0.75 4.32 4.14 3ha6B1 LYS 5 HB2 0.03 0.00 0.15 -0.04 1.87 2.01 3ha6B1 LYS 5 HB3 0.02 -0.02 0.08 -0.04 1.79 1.82 3ha6B1 LYS 5 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.45 3ha6B1 LYS 5 HG3 0.08 0.17 0.04 -0.04 1.46 1.71 3ha6B1 LYS 5 HD2 0.11 0.01 0.03 -0.04 1.69 1.80 3ha6B1 LYS 5 HD3 0.07 -0.02 0.05 -0.04 1.68 1.74 3ha6B1 LYS 5 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 3ha6B1 LYS 5 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 3ha6B1 SER 6 H -0.10 0.10 0.19 -0.55 8.46 8.11 3ha6B1 SER 6 HA -0.11 0.15 0.73 -0.75 4.49 4.50 3ha6B1 SER 6 HB2 -0.21 0.10 0.09 -0.04 3.95 3.88 3ha6B1 SER 6 HB3 -0.67 0.03 0.11 -0.04 3.93 3.36 3ha6B1 SER 7 H -0.11 0.13 0.16 -0.55 8.46 8.09 3ha6B1 SER 7 HA 0.06 0.24 0.75 -0.75 4.49 4.79 3ha6B1 SER 7 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 3ha6B1 SER 7 HB3 -0.00 0.06 0.03 -0.04 3.93 3.98 3ha6B1 TYR 8 H -0.34 -0.00 -0.09 -0.55 8.29 7.31 3ha6B1 TYR 8 HA -0.58 0.01 0.19 -0.75 4.56 3.43 3ha6B1 TYR 8 HB2 -0.16 0.19 -0.26 -0.04 3.06 2.79 3ha6B1 TYR 8 HB3 -0.31 0.00 0.13 -0.04 2.98 2.76 3ha6B1 TYR 8 HD2 -0.01 0.04 -0.20 -0.04 7.15 6.94 3ha6B1 TYR 8 HE2 0.05 0.03 -0.02 -0.04 6.85 6.86 3ha6B1 SER 9 H -0.15 -0.01 -0.42 -0.55 8.46 7.34 3ha6B1 SER 9 HA -0.12 0.17 0.80 -0.75 4.49 4.58 3ha6B1 SER 9 HB2 -0.03 0.08 -0.03 -0.04 3.95 3.93 3ha6B1 SER 9 HB3 -0.02 -0.07 0.09 -0.04 3.93 3.89 3ha6B1 TYR 10 H -0.04 0.27 0.08 -0.55 8.29 8.05 3ha6B1 TYR 10 HA 0.04 0.13 0.70 -0.75 4.56 4.68 3ha6B1 TYR 10 HB2 0.02 0.04 -0.06 -0.04 3.06 3.02 3ha6B1 TYR 10 HB3 0.02 0.02 -0.13 -0.04 2.98 2.85 3ha6B1 TYR 10 HD2 0.03 0.06 -0.18 -0.04 7.15 7.02 3ha6B1 TYR 10 HE2 0.03 -0.01 -0.07 -0.04 6.85 6.76 3ha6B1 ASP 11 H 0.21 0.16 0.06 -0.55 8.40 8.28 3ha6B1 ASP 11 HA 0.12 0.10 0.58 -0.75 4.63 4.67 3ha6B1 ASP 11 HB2 0.22 0.01 0.13 -0.04 2.71 3.02 3ha6B1 ASP 11 HB3 0.41 -0.00 0.22 -0.04 2.70 3.29 3ha6B1 ALA 12 H 0.04 0.61 0.10 -0.55 8.40 8.61 3ha6B1 ALA 12 HA -0.20 0.12 0.65 -0.75 4.34 4.15 3ha6B1 ALA 12 HB3 -0.01 0.02 -0.24 -0.04 1.41 1.14 3ha6B1 PRO 13 HA -0.03 -0.04 0.45 -0.51 4.44 4.31 3ha6B1 PRO 13 HB2 -0.05 0.06 0.10 -0.04 2.28 2.35 3ha6B1 PRO 13 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 3ha6B1 PRO 13 HG2 -0.09 0.05 0.08 -0.04 2.03 2.02 3ha6B1 PRO 13 HG3 -0.12 0.03 0.08 -0.04 2.03 1.98 3ha6B1 PRO 13 HD2 -0.09 0.12 0.15 -0.04 3.68 3.82 3ha6B1 PRO 13 HD3 -0.20 0.13 0.22 -0.04 3.65 3.76 3ha6B1 SER 14 H -0.00 0.12 0.27 -0.55 8.46 8.31 3ha6B1 SER 14 HA 0.02 0.21 0.78 -0.75 4.49 4.74 3ha6B1 SER 14 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 3ha6B1 SER 14 HB3 0.02 -0.01 0.16 -0.04 3.93 4.06 3ha6B1 ASP 15 H -0.01 -0.02 0.04 -0.55 8.40 7.86 3ha6B1 ASP 15 HA 0.04 0.03 0.49 -0.75 4.63 4.44 3ha6B1 ASP 15 HB2 -0.02 -0.07 0.13 -0.04 2.71 2.71 3ha6B1 ASP 15 HB3 0.00 0.19 -0.02 -0.04 2.70 2.83 3ha6B1 PHE 16 H 0.17 0.10 0.20 -0.55 8.34 8.25 3ha6B1 PHE 16 HA -0.04 0.04 0.47 -0.75 4.62 4.34 3ha6B1 PHE 16 HB2 -0.02 0.03 0.15 -0.04 3.15 3.26 3ha6B1 PHE 16 HB3 -0.04 -0.04 0.06 -0.04 3.06 3.01 3ha6B1 PHE 16 HD2 -0.02 -0.02 -0.15 -0.04 7.28 7.05 3ha6B1 PHE 16 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.22 3ha6B1 PHE 16 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.25 3ha6B1 ILE 17 H -0.91 0.19 0.17 -0.55 8.25 7.15 3ha6B1 ILE 17 HA -0.29 0.16 0.75 -0.75 4.18 4.04 3ha6B1 ILE 17 HB -0.33 0.04 -0.00 -0.04 1.89 1.56 3ha6B1 ILE 17 HG12 -1.46 -0.09 -0.67 -0.04 1.49 -0.78 3ha6B1 ILE 17 HG13 -0.50 0.06 -0.31 -0.04 1.21 0.42 3ha6B1 ILE 17 HG23 -0.47 0.06 -0.06 -0.04 0.93 0.41 3ha6B1 ILE 17 HD13 -0.47 0.00 -0.11 -0.04 0.88 0.26 3ha6B1 ASN 18 H -0.21 0.19 0.01 -0.55 8.53 7.97 3ha6B1 ASN 18 HA -0.12 0.05 0.54 -0.75 4.76 4.48 3ha6B1 ASN 18 HB2 0.08 -0.00 0.01 -0.04 2.88 2.92 3ha6B1 ASN 18 HB3 -0.03 0.02 0.09 -0.04 2.79 2.82 3ha6B1 ASN 18 HD21 0.02 0.46 -0.04 -0.04 7.03 7.43 3ha6B1 ASN 18 HD22 -0.01 -0.09 -0.38 -0.04 7.74 7.22 3ha6B1 PHE 19 H 0.04 0.12 0.14 -0.55 8.34 8.08 3ha6B1 PHE 19 HA -0.07 0.08 -0.14 -0.75 4.62 3.73 3ha6B1 PHE 19 HB2 -0.06 -0.01 0.14 -0.04 3.15 3.17 3ha6B1 PHE 19 HB3 -0.05 0.01 -0.03 -0.04 3.06 2.95 3ha6B1 PHE 19 HD2 -0.11 -0.00 0.03 -0.04 7.28 7.15 3ha6B1 PHE 19 HE2 -0.13 -0.01 -0.01 -0.04 7.38 7.20 3ha6B1 PHE 19 HZ -0.10 0.00 -0.02 -0.04 7.32 7.16 3ha6B1 SER 20 H 0.11 0.07 0.03 -0.55 8.46 8.12 3ha6B1 SER 20 HA 0.05 0.11 0.89 -0.75 4.49 4.79 3ha6B1 SER 20 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 3ha6B1 SER 20 HB3 0.05 -0.02 0.11 -0.04 3.93 4.03 3ha6B1 SER 21 H 0.01 0.34 0.11 -0.55 8.46 8.37 3ha6B1 SER 21 HA 0.03 0.43 0.28 -0.75 4.49 4.47 3ha6B1 LEU 22 H 0.01 0.34 0.06 -0.55 8.37 8.23 3ha6B1 LEU 22 HA -0.00 0.11 0.41 -0.75 4.35 4.12 3ha6B1 ASN 30 HA 0.03 0.01 0.22 -0.75 4.76 4.27 3ha6B1 ILE 31 H 0.04 0.22 0.15 -0.55 8.25 8.11 3ha6B1 ILE 31 HA 0.06 0.21 0.96 -0.75 4.18 4.65 3ha6B1 ILE 31 HB -0.01 0.01 0.17 -0.04 1.89 2.02 3ha6B1 ILE 31 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.45 3ha6B1 ILE 31 HG13 0.01 -0.01 -0.06 -0.04 1.21 1.11 3ha6B1 ILE 31 HG23 0.00 0.02 -0.12 -0.04 0.93 0.80 3ha6B1 ILE 31 HD13 -0.10 -0.00 -0.02 -0.04 0.88 0.72 3ha6B1 ASP 32 H 0.09 0.24 0.05 -0.55 8.40 8.24 3ha6B1 ASP 32 HA 0.25 0.18 0.78 -0.75 4.63 5.09 3ha6B1 ASP 32 HB2 0.27 0.02 0.16 -0.04 2.71 3.12 3ha6B1 ASP 32 HB3 0.16 0.04 0.11 -0.04 2.70 2.97 3ha6B1 SER 33 H 0.12 0.17 -0.38 -0.55 8.46 7.83 3ha6B1 SER 33 HA 0.13 0.09 0.54 -0.75 4.49 4.51 3ha6B1 SER 33 HB2 0.06 0.01 0.03 -0.04 3.95 4.01 3ha6B1 SER 33 HB3 0.07 0.05 0.02 -0.04 3.93 4.04 3ha6B1 TRP 34 H 0.23 0.26 -0.47 -0.55 7.97 7.44 3ha6B1 TRP 34 HA -0.10 0.05 0.39 -0.75 4.62 4.21 3ha6B1 TRP 34 HB2 -0.17 0.17 0.15 -0.04 3.23 3.33 3ha6B1 TRP 34 HB3 -0.51 -0.01 0.05 -0.04 3.23 2.71 3ha6B1 TRP 34 HD1 -0.10 -0.02 0.03 -0.04 7.22 7.09 3ha6B1 TRP 34 HE1 -0.08 -0.01 0.00 -0.04 10.20 10.07 3ha6B1 TRP 34 HE3 -1.73 -0.04 -0.14 -0.04 7.59 5.64 3ha6B1 TRP 34 HZ2 -0.08 -0.01 0.07 -0.04 7.44 7.38 3ha6B1 TRP 34 HZ3 -0.23 -0.01 -0.03 -0.04 7.13 6.82 3ha6B1 TRP 34 HH2 -0.08 -0.02 0.01 -0.04 7.19 7.06 3ha6B1 PHE 35 H 0.22 0.29 -0.37 -0.55 8.34 7.92 3ha6B1 PHE 35 HA -0.12 0.09 0.45 -0.75 4.62 4.30 3ha6B1 PHE 35 HB2 0.09 0.07 0.08 -0.04 3.15 3.35 3ha6B1 PHE 35 HB3 0.05 0.02 0.02 -0.04 3.06 3.11 3ha6B1 PHE 35 HD2 0.18 0.16 0.09 -0.04 7.28 7.66 3ha6B1 PHE 35 HE2 0.21 -0.01 0.03 -0.04 7.38 7.58 3ha6B1 PHE 35 HZ 0.08 0.01 0.02 -0.04 7.32 7.39 3ha6B1 GLU 36 H 0.15 0.17 -0.12 -0.55 8.60 8.25 3ha6B1 GLU 36 HA 0.04 0.09 0.53 -0.75 4.29 4.19 3ha6B1 GLU 36 HB2 0.06 0.05 0.17 -0.04 2.09 2.32 3ha6B1 GLU 36 HB3 0.02 0.01 0.00 -0.04 1.99 1.99 3ha6B1 GLU 36 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 3ha6B1 GLU 36 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 3ha6B1 GLU 37 H -0.05 0.56 -0.12 -0.55 8.60 8.44 3ha6B1 GLU 37 HA -0.06 0.07 0.49 -0.75 4.29 4.04 3ha6B1 GLU 37 HB2 -0.14 0.05 0.08 -0.04 2.09 2.04 3ha6B1 GLU 37 HB3 -0.09 -0.01 -0.04 -0.04 1.99 1.81 3ha6B1 GLU 37 HG2 -0.02 -0.01 -0.04 -0.04 2.34 2.24 3ha6B1 GLU 37 HG3 -0.00 0.07 -0.06 -0.04 2.34 2.31 3ha6B1 LYS 38 H -0.34 0.54 -0.06 -0.55 8.42 8.01 3ha6B1 LYS 38 HA -0.29 0.04 0.46 -0.75 4.32 3.77 3ha6B1 LYS 38 HB2 -1.02 0.11 0.16 -0.04 1.87 1.08 3ha6B1 LYS 38 HB3 -0.49 0.03 0.08 -0.04 1.79 1.36 3ha6B1 LYS 38 HG2 -0.32 0.01 -0.01 -0.04 1.46 1.09 3ha6B1 LYS 38 HG3 -0.38 -0.02 0.09 -0.04 1.46 1.11 3ha6B1 LYS 38 HD2 -1.38 -0.01 0.02 -0.04 1.69 0.28 3ha6B1 LYS 38 HD3 -1.02 -0.01 -0.00 -0.04 1.68 0.59 3ha6B1 LYS 38 HE2 -0.16 -0.00 0.01 -0.04 2.99 2.79 3ha6B1 LYS 38 HE3 -0.20 0.00 0.02 -0.04 2.99 2.78 3ha6B1 ALA 39 H -0.11 0.25 -0.40 -0.55 8.40 7.59 3ha6B1 ALA 39 HA -0.06 0.08 0.61 -0.75 4.34 4.21 3ha6B1 ALA 39 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3ha6B1 ASN 40 H -0.06 0.25 -0.31 -0.55 8.53 7.86 3ha6B1 ASN 40 HA -0.03 0.06 0.36 -0.75 4.76 4.39 3ha6B1 ASN 40 HB2 -0.04 0.07 0.19 -0.04 2.88 3.07 3ha6B1 ASN 40 HB3 -0.03 -0.09 0.14 -0.04 2.79 2.77 3ha6B1 ASN 40 HD21 -0.01 -0.09 -0.00 -0.04 7.03 6.89 3ha6B1 ASN 40 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.61 3ha6B1 LEU 41 H -0.07 0.18 -0.79 -0.55 8.37 7.15 3ha6B1 LEU 41 HA -0.04 -0.06 0.56 -0.75 4.35 4.05 3ha6B1 LEU 41 HB2 -0.07 0.09 0.07 -0.04 1.64 1.69 3ha6B1 LEU 41 HB3 -0.05 -0.04 0.01 -0.04 1.64 1.52 3ha6B1 LEU 41 HG -0.11 0.15 0.07 -0.04 1.64 1.70 3ha6B1 LEU 41 HD13 -0.12 0.00 0.06 -0.04 0.93 0.83 3ha6B1 LEU 41 HD23 -0.07 -0.04 -0.03 -0.04 0.89 0.71 3ha6B1 GLU 42 H -0.03 0.02 0.09 -0.55 8.60 8.14 3ha6B1 GLU 42 HA -0.02 0.22 0.46 -0.75 4.29 4.20