============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 7.000 5.321 -8.083 -99.200 -91.000 HIS 14 0.900 2.998 -4.376 -2.210 -99.200 -91.000 TRP 23 1.040 -5.747 -4.049 4.115 -99.200 -91.000 TRP6 23 1.020 -7.313 -3.212 5.714 -99.200 -91.000 HIS 32 0.900 -15.777 0.049 6.369 -99.200 -91.000 PHE 34 1.000 -18.830 3.840 8.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA5 SER 1 HA -0.00 -0.07 0.22 -0.75 4.49 3.89 1hpyA5 SER 1 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.89 1hpyA5 SER 1 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.96 1hpyA5 VAL 2 H -0.00 0.12 0.15 -0.55 8.24 7.95 1hpyA5 VAL 2 HA -0.01 0.11 0.87 -0.75 4.13 4.35 1hpyA5 VAL 2 HB -0.01 0.05 0.02 -0.04 2.12 2.14 1hpyA5 VAL 2 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.90 1hpyA5 VAL 2 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.96 1hpyA5 SER 3 H -0.00 0.06 0.13 -0.55 8.46 8.10 1hpyA5 SER 3 HA 0.00 -0.07 0.43 -0.75 4.49 4.10 1hpyA5 SER 3 HB2 0.00 -0.01 -0.17 -0.04 3.95 3.73 1hpyA5 SER 3 HB3 0.00 0.20 0.28 -0.04 3.93 4.38 1hpyA5 GLU 4 H 0.01 0.11 0.10 -0.55 8.60 8.27 1hpyA5 GLU 4 HA 0.01 0.04 0.39 -0.75 4.29 3.98 1hpyA5 GLU 4 HB2 0.01 0.23 0.33 -0.04 2.09 2.61 1hpyA5 GLU 4 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1hpyA5 GLU 4 HG2 0.00 0.06 -0.52 -0.04 2.34 1.84 1hpyA5 GLU 4 HG3 0.00 0.05 -0.05 -0.04 2.34 2.30 1hpyA5 ILE 5 H 0.01 0.56 -0.72 -0.55 8.25 7.55 1hpyA5 ILE 5 HA 0.03 0.12 0.45 -0.75 4.18 4.02 1hpyA5 ILE 5 HB 0.01 0.05 -0.01 -0.04 1.89 1.90 1hpyA5 ILE 5 HG12 0.01 0.05 -0.01 -0.04 1.49 1.49 1hpyA5 ILE 5 HG13 0.01 -0.09 -0.06 -0.04 1.21 1.04 1hpyA5 ILE 5 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 1hpyA5 ILE 5 HD13 0.00 0.06 -0.19 -0.04 0.88 0.71 1hpyA5 GLN 6 H 0.01 0.02 -0.21 -0.55 8.47 7.75 1hpyA5 GLN 6 HA 0.04 0.16 0.39 -0.75 4.36 4.20 1hpyA5 GLN 6 HB2 -0.00 0.02 0.13 -0.04 2.15 2.25 1hpyA5 GLN 6 HB3 0.01 -0.10 0.08 -0.04 2.02 1.97 1hpyA5 GLN 6 HG2 0.03 0.02 0.05 -0.04 2.40 2.45 1hpyA5 GLN 6 HG3 -0.00 0.06 0.02 -0.04 2.39 2.43 1hpyA5 GLN 6 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 1hpyA5 GLN 6 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1hpyA5 LEU 7 H 0.02 -0.08 -0.34 -0.55 8.37 7.43 1hpyA5 LEU 7 HA 0.02 0.09 0.37 -0.75 4.35 4.08 1hpyA5 LEU 7 HB2 0.01 -0.07 0.11 -0.04 1.64 1.64 1hpyA5 LEU 7 HB3 0.02 0.12 0.12 -0.04 1.64 1.85 1hpyA5 LEU 7 HG 0.00 -0.00 0.03 -0.04 1.64 1.63 1hpyA5 LEU 7 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 1hpyA5 LEU 7 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1hpyA5 MET 8 H 0.03 0.47 -0.21 -0.55 8.47 8.21 1hpyA5 MET 8 HA 0.02 0.02 0.40 -0.75 4.52 4.21 1hpyA5 MET 8 HB2 0.04 0.08 0.23 -0.04 2.15 2.47 1hpyA5 MET 8 HB3 0.03 -0.01 0.01 -0.04 2.03 2.03 1hpyA5 MET 8 HG2 0.02 -0.01 0.04 -0.04 2.63 2.64 1hpyA5 MET 8 HG3 0.02 -0.06 0.06 -0.04 2.56 2.54 1hpyA5 MET 8 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1hpyA5 HIS 9 H 0.12 0.56 -0.20 -0.55 8.41 8.36 1hpyA5 HIS 9 HA 0.01 0.01 0.42 -0.75 4.63 4.32 1hpyA5 HIS 9 HB2 0.01 0.08 0.13 -0.04 3.26 3.43 1hpyA5 HIS 9 HB3 0.01 0.08 0.15 -0.04 3.20 3.40 1hpyA5 HIS 9 HD2 0.01 0.01 -0.16 -0.04 6.97 6.79 1hpyA5 HIS 9 HE1 0.01 0.02 0.00 -0.04 7.75 7.73 1hpyA5 ASN 10 H 0.09 0.53 -0.21 -0.55 8.53 8.40 1hpyA5 ASN 10 HA 0.05 -0.02 0.38 -0.75 4.76 4.41 1hpyA5 ASN 10 HB2 0.03 0.14 0.23 -0.04 2.88 3.24 1hpyA5 ASN 10 HB3 -0.00 -0.02 0.00 -0.04 2.79 2.72 1hpyA5 ASN 10 HD21 0.08 0.42 0.03 -0.04 7.03 7.52 1hpyA5 ASN 10 HD22 0.05 -0.06 -0.03 -0.04 7.74 7.65 1hpyA5 LEU 11 H 0.01 0.42 -0.23 -0.55 8.37 8.03 1hpyA5 LEU 11 HA 0.05 0.03 0.50 -0.75 4.35 4.19 1hpyA5 LEU 11 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 1hpyA5 LEU 11 HB3 0.01 0.11 0.14 -0.04 1.64 1.86 1hpyA5 LEU 11 HG 0.05 0.00 -0.07 -0.04 1.64 1.58 1hpyA5 LEU 11 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1hpyA5 LEU 11 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1hpyA5 GLY 12 H -0.05 0.50 -0.05 -0.55 8.43 8.29 1hpyA5 GLY 12 HA2 -0.04 0.02 0.43 -0.51 4.01 3.92 1hpyA5 GLY 12 HA3 -0.12 0.01 0.35 -0.51 4.01 3.75 1hpyA5 LYS 13 H -0.19 0.70 -0.05 -0.55 8.42 8.32 1hpyA5 LYS 13 HA -0.09 0.03 0.47 -0.75 4.32 3.98 1hpyA5 LYS 13 HB2 -0.02 -0.21 0.10 -0.04 1.87 1.70 1hpyA5 LYS 13 HB3 -0.22 0.03 0.10 -0.04 1.79 1.66 1hpyA5 LYS 13 HG2 -0.05 0.20 0.20 -0.04 1.46 1.77 1hpyA5 LYS 13 HG3 0.03 0.04 -0.16 -0.04 1.46 1.33 1hpyA5 LYS 13 HD2 0.08 -0.07 -0.02 -0.04 1.69 1.64 1hpyA5 LYS 13 HD3 0.12 -0.02 -0.06 -0.04 1.68 1.67 1hpyA5 LYS 13 HE2 0.05 -0.06 -0.10 -0.04 2.99 2.85 1hpyA5 LYS 13 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.94 1hpyA5 HIS 14 H 0.07 0.29 -0.55 -0.55 8.41 7.68 1hpyA5 HIS 14 HA -0.00 -0.09 0.37 -0.75 4.63 4.15 1hpyA5 HIS 14 HB2 -0.01 0.14 0.21 -0.04 3.26 3.56 1hpyA5 HIS 14 HB3 -0.02 0.24 0.17 -0.04 3.20 3.56 1hpyA5 HIS 14 HD2 0.00 0.00 -0.01 -0.04 6.97 6.92 1hpyA5 HIS 14 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 1hpyA5 LEU 15 H -0.03 0.45 -0.46 -0.55 8.37 7.79 1hpyA5 LEU 15 HA -0.16 0.07 0.87 -0.75 4.35 4.37 1hpyA5 LEU 15 HB2 -0.09 -0.00 -0.04 -0.04 1.64 1.47 1hpyA5 LEU 15 HB3 -0.15 0.01 0.05 -0.04 1.64 1.50 1hpyA5 LEU 15 HG -0.05 -0.04 -0.02 -0.04 1.64 1.49 1hpyA5 LEU 15 HD13 -0.05 0.07 -0.19 -0.04 0.93 0.72 1hpyA5 LEU 15 HD23 -0.03 0.05 0.12 -0.04 0.89 0.99 1hpyA5 ASN 16 H -0.10 0.13 0.15 -0.55 8.53 8.16 1hpyA5 ASN 16 HA -0.06 -0.01 0.36 -0.75 4.76 4.29 1hpyA5 ASN 16 HB2 -0.06 0.09 -0.40 -0.04 2.88 2.47 1hpyA5 ASN 16 HB3 -0.04 0.02 0.18 -0.04 2.79 2.90 1hpyA5 ASN 16 HD21 -0.04 0.01 0.11 -0.04 7.03 7.07 1hpyA5 ASN 16 HD22 -0.05 -0.00 0.05 -0.04 7.74 7.69 1hpyA5 SER 17 H -0.04 0.00 -0.63 -0.55 8.46 7.25 1hpyA5 SER 17 HA -0.01 0.25 0.87 -0.75 4.49 4.84 1hpyA5 SER 17 HB2 -0.02 0.15 0.29 -0.04 3.95 4.33 1hpyA5 SER 17 HB3 -0.01 -0.08 0.22 -0.04 3.93 4.02 1hpyA5 MET 18 H 0.02 0.20 0.16 -0.55 8.47 8.30 1hpyA5 MET 18 HA 0.03 0.06 0.41 -0.75 4.52 4.27 1hpyA5 MET 18 HB2 0.03 0.01 0.14 -0.04 2.15 2.29 1hpyA5 MET 18 HB3 0.04 0.05 0.00 -0.04 2.03 2.08 1hpyA5 MET 18 HG2 0.03 -0.02 0.13 -0.04 2.63 2.73 1hpyA5 MET 18 HG3 0.03 0.01 0.05 -0.04 2.56 2.60 1hpyA5 MET 18 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 1hpyA5 GLU 19 H 0.03 0.25 -0.36 -0.55 8.60 7.97 1hpyA5 GLU 19 HA 0.07 0.11 0.60 -0.75 4.29 4.32 1hpyA5 GLU 19 HB2 0.07 0.12 0.15 -0.04 2.09 2.39 1hpyA5 GLU 19 HB3 0.22 0.02 0.09 -0.04 1.99 2.29 1hpyA5 GLU 19 HG2 0.08 -0.05 -0.16 -0.04 2.34 2.18 1hpyA5 GLU 19 HG3 0.08 -0.00 -0.44 -0.04 2.34 1.94 1hpyA5 ARG 20 H -0.00 0.05 -0.26 -0.55 8.46 7.70 1hpyA5 ARG 20 HA -0.02 0.11 0.43 -0.75 4.34 4.11 1hpyA5 ARG 20 HB2 -0.07 -0.21 0.12 -0.04 1.90 1.70 1hpyA5 ARG 20 HB3 -0.02 0.19 0.09 -0.04 1.80 2.02 1hpyA5 ARG 20 HG2 -0.09 0.03 0.03 -0.04 1.67 1.60 1hpyA5 ARG 20 HG3 -0.06 0.01 -0.27 -0.04 1.67 1.30 1hpyA5 ARG 20 HD2 -0.19 0.03 0.08 -0.04 3.22 3.10 1hpyA5 ARG 20 HD3 -0.15 -0.05 0.16 -0.04 3.22 3.14 1hpyA5 VAL 21 H 0.02 0.52 -0.04 -0.55 8.24 8.20 1hpyA5 VAL 21 HA 0.07 -0.01 0.32 -0.75 4.13 3.75 1hpyA5 VAL 21 HB 0.03 0.06 0.04 -0.04 2.12 2.21 1hpyA5 VAL 21 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.93 1hpyA5 VAL 21 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.83 1hpyA5 GLU 22 H 0.08 0.27 -0.65 -0.55 8.60 7.75 1hpyA5 GLU 22 HA 0.05 -0.01 0.32 -0.75 4.29 3.90 1hpyA5 GLU 22 HB2 0.08 0.24 0.10 -0.04 2.09 2.47 1hpyA5 GLU 22 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 1hpyA5 GLU 22 HG2 0.05 0.01 0.05 -0.04 2.34 2.40 1hpyA5 GLU 22 HG3 0.05 0.03 0.08 -0.04 2.34 2.45 1hpyA5 TRP 23 H 0.25 0.57 -0.16 -0.55 7.97 8.09 1hpyA5 TRP 23 HA -0.01 0.03 0.40 -0.75 4.62 4.28 1hpyA5 TRP 23 HB2 -0.02 0.05 0.20 -0.04 3.23 3.42 1hpyA5 TRP 23 HB3 -0.02 -0.01 0.18 -0.04 3.23 3.33 1hpyA5 TRP 23 HD1 -0.02 0.02 0.05 -0.04 7.22 7.23 1hpyA5 TRP 23 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.16 1hpyA5 TRP 23 HE3 -0.00 0.02 -0.57 -0.04 7.59 6.99 1hpyA5 TRP 23 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1hpyA5 TRP 23 HZ3 0.03 -0.01 -0.05 -0.04 7.13 7.07 1hpyA5 TRP 23 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 1hpyA5 LEU 24 H 0.42 0.24 -0.09 -0.55 8.37 8.40 1hpyA5 LEU 24 HA 0.56 0.03 0.45 -0.75 4.35 4.64 1hpyA5 LEU 24 HB2 0.16 0.05 0.16 -0.04 1.64 1.97 1hpyA5 LEU 24 HB3 0.18 0.01 0.00 -0.04 1.64 1.78 1hpyA5 LEU 24 HG 0.06 0.01 -0.01 -0.04 1.64 1.66 1hpyA5 LEU 24 HD13 0.14 0.01 -0.02 -0.04 0.93 1.01 1hpyA5 LEU 24 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1hpyA5 ARG 25 H 0.11 0.96 0.09 -0.55 8.46 9.07 1hpyA5 ARG 25 HA 0.00 -0.01 0.35 -0.75 4.34 3.93 1hpyA5 ARG 25 HB2 0.03 -0.06 0.01 -0.04 1.90 1.84 1hpyA5 ARG 25 HB3 0.03 0.05 0.04 -0.04 1.80 1.89 1hpyA5 ARG 25 HG2 -0.01 0.01 -0.12 -0.04 1.67 1.50 1hpyA5 ARG 25 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 1hpyA5 ARG 25 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1hpyA5 ARG 25 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.09 1hpyA5 LYS 26 H -0.01 0.48 -0.40 -0.55 8.42 7.93 1hpyA5 LYS 26 HA -0.08 0.05 0.59 -0.75 4.32 4.13 1hpyA5 LYS 26 HB2 -0.06 0.07 0.13 -0.04 1.87 1.97 1hpyA5 LYS 26 HB3 -0.17 0.07 0.11 -0.04 1.79 1.75 1hpyA5 LYS 26 HG2 -0.10 -0.04 0.09 -0.04 1.46 1.38 1hpyA5 LYS 26 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.35 1hpyA5 LYS 26 HD2 -0.10 -0.04 -0.02 -0.04 1.69 1.49 1hpyA5 LYS 26 HD3 -0.16 0.02 -0.02 -0.04 1.68 1.47 1hpyA5 LYS 26 HE2 -0.21 -0.03 -0.07 -0.04 2.99 2.65 1hpyA5 LYS 26 HE3 -0.22 0.08 -0.43 -0.04 2.99 2.37 1hpyA5 LYS 27 H -0.15 0.45 -0.05 -0.55 8.42 8.11 1hpyA5 LYS 27 HA -0.25 -0.01 0.47 -0.75 4.32 3.78 1hpyA5 LYS 27 HB2 -0.47 0.30 0.25 -0.04 1.87 1.91 1hpyA5 LYS 27 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 1hpyA5 LYS 27 HG2 -0.40 -0.01 0.02 -0.04 1.46 1.03 1hpyA5 LYS 27 HG3 -0.10 -0.11 0.08 -0.04 1.46 1.29 1hpyA5 LYS 27 HD2 -0.39 -0.04 0.03 -0.04 1.69 1.26 1hpyA5 LYS 27 HD3 -0.45 0.00 0.04 -0.04 1.68 1.23 1hpyA5 LYS 27 HE2 -3.34 -0.02 -0.01 -0.04 2.99 -0.42 1hpyA5 LYS 27 HE3 -1.08 -0.04 0.01 -0.04 2.99 1.84 1hpyA5 LEU 28 H -0.19 0.67 -0.13 -0.55 8.37 8.17 1hpyA5 LEU 28 HA -1.98 -0.04 0.38 -0.75 4.35 1.95 1hpyA5 LEU 28 HB2 -0.26 -0.04 0.04 -0.04 1.64 1.35 1hpyA5 LEU 28 HB3 -0.22 -0.03 0.05 -0.04 1.64 1.40 1hpyA5 LEU 28 HG -0.13 0.17 0.01 -0.04 1.64 1.64 1hpyA5 LEU 28 HD13 -0.09 -0.01 -0.21 -0.04 0.93 0.57 1hpyA5 LEU 28 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1hpyA5 GLN 29 H -0.17 0.22 -0.55 -0.55 8.47 7.43 1hpyA5 GLN 29 HA -0.07 0.00 0.42 -0.75 4.36 3.96 1hpyA5 GLN 29 HB2 -0.08 0.17 0.09 -0.04 2.15 2.29 1hpyA5 GLN 29 HB3 -0.05 -0.09 0.12 -0.04 2.02 1.96 1hpyA5 GLN 29 HG2 -0.06 -0.07 0.07 -0.04 2.40 2.29 1hpyA5 GLN 29 HG3 -0.08 0.22 0.21 -0.04 2.39 2.69 1hpyA5 GLN 29 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.85 1hpyA5 GLN 29 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 1hpyA5 ASP 30 H -0.10 0.27 -0.55 -0.55 8.40 7.47 1hpyA5 ASP 30 HA 0.01 0.15 0.71 -0.75 4.63 4.74 1hpyA5 ASP 30 HB2 0.00 -0.02 0.19 -0.04 2.71 2.84 1hpyA5 ASP 30 HB3 -0.01 -0.06 0.17 -0.04 2.70 2.77 1hpyA5 VAL 31 H 0.07 0.14 0.10 -0.55 8.24 8.00 1hpyA5 VAL 31 HA 0.18 0.16 0.74 -0.75 4.13 4.46 1hpyA5 VAL 31 HB 0.06 0.03 0.05 -0.04 2.12 2.21 1hpyA5 VAL 31 HG13 0.04 0.01 -0.01 -0.04 0.97 0.97 1hpyA5 VAL 31 HG23 0.05 -0.02 0.09 -0.04 0.95 1.02 1hpyA5 HIS 32 H 0.38 0.29 -0.39 -0.55 8.41 8.14 1hpyA5 HIS 32 HA 0.05 0.00 0.31 -0.75 4.63 4.24 1hpyA5 HIS 32 HB2 0.14 -0.02 -0.10 -0.04 3.26 3.25 1hpyA5 HIS 32 HB3 0.06 0.11 -0.09 -0.04 3.20 3.25 1hpyA5 HIS 32 HD2 0.20 -0.02 -0.14 -0.04 6.97 6.97 1hpyA5 HIS 32 HE1 0.08 0.09 0.02 -0.04 7.75 7.90 1hpyA5 ASN 33 H -0.63 0.01 -0.34 -0.55 8.53 7.02 1hpyA5 ASN 33 HA -0.20 0.14 0.48 -0.75 4.76 4.43 1hpyA5 ASN 33 HB2 -0.20 -0.05 -0.37 -0.04 2.88 2.22 1hpyA5 ASN 33 HB3 -0.56 -0.02 0.07 -0.04 2.79 2.24 1hpyA5 ASN 33 HD21 -0.04 0.25 0.15 -0.04 7.03 7.35 1hpyA5 ASN 33 HD22 -0.07 -0.07 0.07 -0.04 7.74 7.63 1hpyA5 PHE 34 H -0.05 0.14 -0.13 -0.55 8.34 7.74 1hpyA5 PHE 34 HA -0.07 0.20 0.58 -0.75 4.62 4.57 1hpyA5 PHE 34 HB2 -0.05 0.04 -0.01 -0.04 3.15 3.09 1hpyA5 PHE 34 HB3 -0.02 0.02 0.05 -0.04 3.06 3.07 1hpyA5 PHE 34 HD2 -0.38 -0.08 -0.13 -0.04 7.28 6.65 1hpyA5 PHE 34 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.23 1hpyA5 PHE 34 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22