============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 8 1.040 2.647 -4.625 7.915 -99.200 -91.000 TRP6 8 1.020 0.641 -4.020 8.976 -99.200 -91.000 TRP 9 1.040 0.625 -9.912 5.992 -99.200 -91.000 TRP6 9 1.020 -0.700 -11.722 6.688 -99.200 -91.000 HIS 20 0.900 -9.171 -20.279 16.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z65A12 MET 1 HA -0.00 -0.03 0.21 -0.75 4.52 3.94 1z65A12 MET 1 HB2 -0.01 0.00 0.08 -0.04 2.15 2.19 1z65A12 MET 1 HB3 0.00 -0.06 0.11 -0.04 2.03 2.04 1z65A12 MET 1 HG2 0.00 -0.01 -0.04 -0.04 2.63 2.55 1z65A12 MET 1 HG3 0.00 -0.01 -0.00 -0.04 2.56 2.51 1z65A12 MET 1 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 1z65A12 LYS 2 H 0.00 0.33 0.17 -0.55 8.42 8.37 1z65A12 LYS 2 HA 0.04 0.05 0.48 -0.75 4.32 4.13 1z65A12 LYS 2 HB2 0.04 -0.10 0.12 -0.04 1.87 1.89 1z65A12 LYS 2 HB3 0.03 0.16 -0.28 -0.04 1.79 1.66 1z65A12 LYS 2 HG2 0.01 0.01 -0.10 -0.04 1.46 1.35 1z65A12 LYS 2 HG3 0.02 -0.05 -0.13 -0.04 1.46 1.27 1z65A12 LYS 2 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 1z65A12 LYS 2 HD3 0.01 -0.00 -0.14 -0.04 1.68 1.51 1z65A12 LYS 2 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1z65A12 LYS 2 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1z65A12 ASN 3 H 0.05 0.03 0.09 -0.55 8.53 8.16 1z65A12 ASN 3 HA 0.02 0.14 0.39 -0.75 4.76 4.56 1z65A12 ASN 3 HB2 0.01 0.21 -0.22 -0.04 2.88 2.84 1z65A12 ASN 3 HB3 0.04 -0.11 0.06 -0.04 2.79 2.73 1z65A12 ASN 3 HD21 0.03 -0.12 0.17 -0.04 7.03 7.08 1z65A12 ASN 3 HD22 0.02 0.03 0.08 -0.04 7.74 7.83 1z65A12 ARG 4 H 0.05 0.10 0.12 -0.55 8.46 8.18 1z65A12 ARG 4 HA 0.05 0.04 0.43 -0.75 4.34 4.11 1z65A12 ARG 4 HB2 0.04 0.03 -0.38 -0.04 1.90 1.54 1z65A12 ARG 4 HB3 0.05 0.10 0.21 -0.04 1.80 2.12 1z65A12 ARG 4 HG2 0.04 -0.00 0.10 -0.04 1.67 1.77 1z65A12 ARG 4 HG3 0.03 -0.03 0.00 -0.04 1.67 1.63 1z65A12 ARG 4 HD2 0.03 0.01 0.01 -0.04 3.22 3.22 1z65A12 ARG 4 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 1z65A12 LEU 5 H 0.09 0.60 -0.35 -0.55 8.37 8.16 1z65A12 LEU 5 HA 0.17 -0.02 0.30 -0.75 4.35 4.05 1z65A12 LEU 5 HB2 0.47 -0.12 0.13 -0.04 1.64 2.08 1z65A12 LEU 5 HB3 0.21 -0.02 -0.23 -0.04 1.64 1.56 1z65A12 LEU 5 HG 0.19 0.34 -0.12 -0.04 1.64 2.00 1z65A12 LEU 5 HD13 0.38 -0.02 0.06 -0.04 0.93 1.31 1z65A12 LEU 5 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 1z65A12 GLY 6 H 0.18 -0.17 0.24 -0.55 8.43 8.14 1z65A12 GLY 6 HA2 0.19 0.03 0.34 -0.51 4.01 4.06 1z65A12 GLY 6 HA3 0.07 0.34 0.91 -0.51 4.01 4.82 1z65A12 THR 7 H -0.11 -0.26 0.22 -0.55 8.28 7.58 1z65A12 THR 7 HA -0.63 0.15 0.58 -0.75 4.39 3.74 1z65A12 THR 7 HB -0.07 -0.03 -0.11 -0.04 4.32 4.07 1z65A12 THR 7 HG23 -0.15 0.02 -0.11 -0.04 1.22 0.95 1z65A12 TRP 8 H 0.13 0.09 0.19 -0.55 7.97 7.83 1z65A12 TRP 8 HA -0.06 0.16 0.36 -0.75 4.62 4.33 1z65A12 TRP 8 HB2 0.01 0.13 0.11 -0.04 3.23 3.44 1z65A12 TRP 8 HB3 0.01 -0.03 0.19 -0.04 3.23 3.35 1z65A12 TRP 8 HD1 0.10 -0.09 0.06 -0.04 7.22 7.25 1z65A12 TRP 8 HE1 0.12 0.07 -0.02 -0.04 10.20 10.33 1z65A12 TRP 8 HE3 0.05 0.00 -0.13 -0.04 7.59 7.47 1z65A12 TRP 8 HZ2 0.08 0.04 -0.03 -0.04 7.44 7.49 1z65A12 TRP 8 HZ3 0.07 0.03 -0.03 -0.04 7.13 7.16 1z65A12 TRP 8 HH2 0.07 0.04 -0.02 -0.04 7.19 7.24 1z65A12 TRP 9 H -0.91 -0.11 -0.34 -0.55 7.97 6.06 1z65A12 TRP 9 HA -1.59 0.17 0.52 -0.75 4.62 2.97 1z65A12 TRP 9 HB2 -0.82 0.09 0.03 -0.04 3.23 2.49 1z65A12 TRP 9 HB3 -1.47 -0.00 0.06 -0.04 3.23 1.77 1z65A12 TRP 9 HD1 -0.29 -0.06 0.01 -0.04 7.22 6.83 1z65A12 TRP 9 HE1 -0.12 0.09 -0.05 -0.04 10.20 10.09 1z65A12 TRP 9 HE3 -0.28 -0.07 -0.61 -0.04 7.59 6.58 1z65A12 TRP 9 HZ2 -0.09 0.06 -0.03 -0.04 7.44 7.35 1z65A12 TRP 9 HZ3 -0.12 -0.02 -0.04 -0.04 7.13 6.91 1z65A12 TRP 9 HH2 -0.08 0.05 -0.01 -0.04 7.19 7.10 1z65A12 VAL 10 H -1.90 -0.09 -0.18 -0.55 8.24 5.52 1z65A12 VAL 10 HA -2.06 0.01 0.33 -0.75 4.13 1.65 1z65A12 VAL 10 HB -0.77 0.11 0.19 -0.04 2.12 1.61 1z65A12 VAL 10 HG13 -0.46 -0.00 -0.06 -0.04 0.97 0.41 1z65A12 VAL 10 HG23 -1.74 -0.01 -0.03 -0.04 0.95 -0.87 1z65A12 ALA 11 H -0.34 0.53 -0.58 -0.55 8.40 7.46 1z65A12 ALA 11 HA -0.11 0.01 0.27 -0.75 4.34 3.76 1z65A12 ALA 11 HB3 0.02 0.06 0.03 -0.04 1.41 1.47 1z65A12 ILE 12 H -0.06 0.85 -0.19 -0.55 8.25 8.29 1z65A12 ILE 12 HA 0.04 0.04 0.46 -0.75 4.18 3.96 1z65A12 ILE 12 HB 0.11 0.23 0.20 -0.04 1.89 2.40 1z65A12 ILE 12 HG12 0.06 -0.02 0.06 -0.04 1.49 1.55 1z65A12 ILE 12 HG13 0.09 -0.01 0.06 -0.04 1.21 1.30 1z65A12 ILE 12 HG23 0.07 -0.03 -0.10 -0.04 0.93 0.83 1z65A12 ILE 12 HD13 0.09 0.00 0.07 -0.04 0.88 1.00 1z65A12 LEU 13 H 0.07 0.31 -0.04 -0.55 8.37 8.17 1z65A12 LEU 13 HA 0.06 0.02 0.49 -0.75 4.35 4.17 1z65A12 LEU 13 HB2 0.15 0.03 0.18 -0.04 1.64 1.96 1z65A12 LEU 13 HB3 0.05 0.02 0.04 -0.04 1.64 1.71 1z65A12 LEU 13 HG 0.40 0.00 0.03 -0.04 1.64 2.03 1z65A12 LEU 13 HD13 0.06 -0.00 0.06 -0.04 0.93 1.00 1z65A12 LEU 13 HD23 0.19 -0.03 -0.05 -0.04 0.89 0.96 1z65A12 CYS 14 H -0.06 0.40 -0.59 -0.55 8.50 7.70 1z65A12 CYS 14 HA -0.02 0.12 0.80 -0.75 4.58 4.72 1z65A12 CYS 14 HB2 -0.11 -0.01 -0.07 -0.04 2.97 2.74 1z65A12 CYS 14 HB3 -0.06 0.05 0.02 -0.04 2.97 2.94 1z65A12 MET 15 H 0.00 0.28 -0.28 -0.55 8.47 7.92 1z65A12 MET 15 HA 0.01 0.16 0.97 -0.75 4.52 4.91 1z65A12 MET 15 HB2 0.03 0.07 0.23 -0.04 2.15 2.44 1z65A12 MET 15 HB3 0.03 -0.05 0.04 -0.04 2.03 2.01 1z65A12 MET 15 HG2 0.02 0.00 0.06 -0.04 2.63 2.67 1z65A12 MET 15 HG3 0.03 -0.01 -0.09 -0.04 2.56 2.45 1z65A12 MET 15 HE3 0.03 -0.01 0.07 -0.04 2.10 2.15 1z65A12 LEU 16 H 0.02 0.26 0.07 -0.55 8.37 8.18 1z65A12 LEU 16 HA 0.03 0.17 0.85 -0.75 4.35 4.64 1z65A12 LEU 16 HB2 0.02 0.13 0.15 -0.04 1.64 1.90 1z65A12 LEU 16 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 1z65A12 LEU 16 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 1z65A12 LEU 16 HD13 0.03 -0.03 -0.19 -0.04 0.93 0.69 1z65A12 LEU 16 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1z65A12 LEU 17 H 0.01 0.15 -0.16 -0.55 8.37 7.83 1z65A12 LEU 17 HA 0.01 0.11 0.57 -0.75 4.35 4.29 1z65A12 LEU 17 HB2 -0.00 0.32 0.21 -0.04 1.64 2.13 1z65A12 LEU 17 HB3 0.04 0.01 -0.01 -0.04 1.64 1.63 1z65A12 LEU 17 HG -0.14 -0.05 -0.02 -0.04 1.64 1.38 1z65A12 LEU 17 HD13 -0.03 0.01 0.09 -0.04 0.93 0.96 1z65A12 LEU 17 HD23 -0.12 -0.01 0.00 -0.04 0.89 0.72 1z65A12 ALA 18 H 0.03 0.05 -0.60 -0.55 8.40 7.33 1z65A12 ALA 18 HA 0.03 0.13 0.19 -0.75 4.34 3.94 1z65A12 ALA 18 HB3 0.02 0.05 0.00 -0.04 1.41 1.44 1z65A12 SER 19 H 0.04 0.21 -0.16 -0.55 8.46 8.01 1z65A12 SER 19 HA 0.02 0.00 0.32 -0.75 4.49 4.08 1z65A12 SER 19 HB2 0.04 0.07 0.07 -0.04 3.95 4.10 1z65A12 SER 19 HB3 0.04 0.04 -0.06 -0.04 3.93 3.90 1z65A12 HIS 20 H 0.13 0.20 -0.44 -0.55 8.41 7.76 1z65A12 HIS 20 HA 0.00 -0.05 0.38 -0.75 4.63 4.21 1z65A12 HIS 20 HB2 0.01 0.00 0.13 -0.04 3.26 3.35 1z65A12 HIS 20 HB3 0.01 0.06 0.15 -0.04 3.20 3.37 1z65A12 HIS 20 HD2 0.00 -0.01 0.03 -0.04 6.97 6.95 1z65A12 HIS 20 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.66 1z65A12 LEU 21 H 0.09 0.83 -0.41 -0.55 8.37 8.34 1z65A12 LEU 21 HA -0.06 0.03 0.90 -0.75 4.35 4.47 1z65A12 LEU 21 HB2 0.18 -0.06 -0.02 -0.04 1.64 1.70 1z65A12 LEU 21 HB3 0.06 -0.00 0.13 -0.04 1.64 1.79 1z65A12 LEU 21 HG 0.01 0.00 0.10 -0.04 1.64 1.71 1z65A12 LEU 21 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1z65A12 LEU 21 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1z65A12 SER 22 H -0.02 0.36 -0.20 -0.55 8.46 8.06 1z65A12 SER 22 HA -0.00 0.16 0.86 -0.75 4.49 4.75 1z65A12 SER 22 HB2 0.01 0.04 -0.37 -0.04 3.95 3.60 1z65A12 SER 22 HB3 0.00 -0.09 0.05 -0.04 3.93 3.85 1z65A12 THR 23 H -0.01 0.14 0.27 -0.55 8.28 8.14 1z65A12 THR 23 HA -0.01 0.26 0.86 -0.75 4.39 4.75 1z65A12 THR 23 HB -0.00 -0.04 -0.00 -0.04 4.32 4.23 1z65A12 THR 23 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.11 1z65A12 VAL 24 H -0.03 0.23 0.12 -0.55 8.24 8.01 1z65A12 VAL 24 HA -0.04 -0.01 0.38 -0.75 4.13 3.71 1z65A12 VAL 24 HB -0.12 0.12 0.29 -0.04 2.12 2.38 1z65A12 VAL 24 HG13 -0.19 -0.00 -0.02 -0.04 0.97 0.71 1z65A12 VAL 24 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.74 1z65A12 LYS 25 H -0.14 0.20 -0.04 -0.55 8.42 7.88 1z65A12 LYS 25 HA -0.09 -0.02 0.30 -0.75 4.32 3.76 1z65A12 LYS 25 HB2 -0.12 0.08 0.09 -0.04 1.87 1.89 1z65A12 LYS 25 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.67 1z65A12 LYS 25 HG2 -0.07 -0.03 0.06 -0.04 1.46 1.38 1z65A12 LYS 25 HG3 -0.09 -0.05 0.08 -0.04 1.46 1.35 1z65A12 LYS 25 HD2 -0.41 0.03 0.09 -0.04 1.69 1.35 1z65A12 LYS 25 HD3 -0.28 0.08 0.11 -0.04 1.68 1.54 1z65A12 LYS 25 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1z65A12 LYS 25 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.87 1z65A12 ALA 26 H -0.04 0.03 0.10 -0.55 8.40 7.94 1z65A12 ALA 26 HA -0.02 -0.07 0.35 -0.75 4.34 3.85 1z65A12 ALA 26 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.39 1z65A12 ARG 27 H -0.02 0.04 -0.01 -0.55 8.46 7.91 1z65A12 ARG 27 HA -0.02 0.32 0.66 -0.75 4.34 4.55 1z65A12 ARG 27 HB2 -0.01 -0.01 0.19 -0.04 1.90 2.02 1z65A12 ARG 27 HB3 -0.02 0.14 0.04 -0.04 1.80 1.92 1z65A12 ARG 27 HG2 -0.01 -0.08 -0.05 -0.04 1.67 1.48 1z65A12 ARG 27 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 1z65A12 ARG 27 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1z65A12 ARG 27 HD3 -0.02 0.07 0.01 -0.04 3.22 3.24 1z65A12 GLY 28 H -0.01 0.13 -0.74 -0.55 8.43 7.26 1z65A12 GLY 28 HA2 -0.01 0.17 0.85 -0.51 4.01 4.52 1z65A12 GLY 28 HA3 -0.01 0.02 0.29 -0.51 4.01 3.80 1z65A12 ILE 29 H -0.01 0.26 -0.19 -0.55 8.25 7.76 1z65A12 ILE 29 HA -0.01 0.13 0.31 -0.75 4.18 3.86 1z65A12 ILE 29 HB -0.00 -0.03 0.05 -0.04 1.89 1.86 1z65A12 ILE 29 HG12 -0.00 0.02 0.04 -0.04 1.49 1.50 1z65A12 ILE 29 HG13 -0.01 0.06 -0.00 -0.04 1.21 1.22 1z65A12 ILE 29 HG23 -0.00 -0.00 -0.02 -0.04 0.93 0.86 1z65A12 ILE 29 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 1z65A12 LYS 30 H -0.00 -0.03 -0.71 -0.55 8.42 7.12 1z65A12 LYS 30 HA -0.00 -0.00 0.08 -0.75 4.32 3.65 1z65A12 LYS 30 HB2 -0.00 0.16 -0.24 -0.04 1.87 1.74 1z65A12 LYS 30 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.74 1z65A12 LYS 30 HG2 -0.00 -0.11 -0.07 -0.04 1.46 1.23 1z65A12 LYS 30 HG3 -0.00 0.16 -0.06 -0.04 1.46 1.51 1z65A12 LYS 30 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1z65A12 LYS 30 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1z65A12 LYS 30 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 1z65A12 LYS 30 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99