============================================================================= 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 11.377 3.980 -5.034 -99.200 -91.000 HIS 14 0.900 0.127 3.589 -9.640 -99.200 -91.000 TRP 23 1.040 -5.375 -4.120 3.897 -99.200 -91.000 TRP6 23 1.020 -6.813 -3.292 5.611 -99.200 -91.000 HIS 32 0.900 -17.025 1.660 6.164 -99.200 -91.000 PHE 34 1.000 -11.384 -3.275 9.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA10 SER 1 HA -0.02 -0.02 0.15 -0.75 4.49 3.85 1hpyA10 SER 1 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 1hpyA10 SER 1 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 1hpyA10 VAL 2 H -0.01 0.14 0.12 -0.55 8.24 7.94 1hpyA10 VAL 2 HA 0.00 0.05 0.79 -0.75 4.13 4.21 1hpyA10 VAL 2 HB -0.00 0.05 0.06 -0.04 2.12 2.18 1hpyA10 VAL 2 HG13 -0.00 0.02 -0.01 -0.04 0.97 0.94 1hpyA10 VAL 2 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1hpyA10 SER 3 H 0.01 0.07 0.15 -0.55 8.46 8.14 1hpyA10 SER 3 HA 0.01 -0.05 0.44 -0.75 4.49 4.14 1hpyA10 SER 3 HB2 0.00 0.26 0.26 -0.04 3.95 4.42 1hpyA10 SER 3 HB3 0.00 0.03 0.08 -0.04 3.93 4.00 1hpyA10 GLU 4 H 0.01 0.09 0.09 -0.55 8.60 8.24 1hpyA10 GLU 4 HA 0.01 0.04 0.37 -0.75 4.29 3.96 1hpyA10 GLU 4 HB2 0.01 0.07 -0.27 -0.04 2.09 1.86 1hpyA10 GLU 4 HB3 0.01 0.09 0.14 -0.04 1.99 2.19 1hpyA10 GLU 4 HG2 0.01 0.05 0.01 -0.04 2.34 2.36 1hpyA10 GLU 4 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1hpyA10 ILE 5 H 0.01 0.44 -0.87 -0.55 8.25 7.28 1hpyA10 ILE 5 HA 0.03 0.14 0.64 -0.75 4.18 4.24 1hpyA10 ILE 5 HB 0.00 0.27 -0.11 -0.04 1.89 2.02 1hpyA10 ILE 5 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 1hpyA10 ILE 5 HG13 0.00 0.07 -0.04 -0.04 1.21 1.20 1hpyA10 ILE 5 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 1hpyA10 ILE 5 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1hpyA10 GLN 6 H 0.02 -0.00 -0.17 -0.55 8.47 7.77 1hpyA10 GLN 6 HA 0.05 0.19 0.42 -0.75 4.36 4.26 1hpyA10 GLN 6 HB2 0.01 -0.16 0.31 -0.04 2.15 2.27 1hpyA10 GLN 6 HB3 0.02 -0.02 0.06 -0.04 2.02 2.03 1hpyA10 GLN 6 HG2 0.01 -0.00 0.02 -0.04 2.40 2.40 1hpyA10 GLN 6 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 1hpyA10 GLN 6 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.85 1hpyA10 GLN 6 HE22 -0.01 0.05 -0.18 -0.04 7.69 7.50 1hpyA10 LEU 7 H 0.03 -0.09 -0.27 -0.55 8.37 7.49 1hpyA10 LEU 7 HA 0.02 0.10 0.37 -0.75 4.35 4.08 1hpyA10 LEU 7 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 1hpyA10 LEU 7 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 1hpyA10 LEU 7 HG 0.01 0.01 0.00 -0.04 1.64 1.62 1hpyA10 LEU 7 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1hpyA10 LEU 7 HD23 0.01 0.04 -0.17 -0.04 0.89 0.73 1hpyA10 MET 8 H 0.04 0.13 -0.57 -0.55 8.47 7.51 1hpyA10 MET 8 HA 0.02 0.03 0.40 -0.75 4.52 4.21 1hpyA10 MET 8 HB2 0.03 0.16 0.21 -0.04 2.15 2.51 1hpyA10 MET 8 HB3 0.06 0.12 0.20 -0.04 2.03 2.36 1hpyA10 MET 8 HG2 0.03 -0.05 -0.00 -0.04 2.63 2.57 1hpyA10 MET 8 HG3 0.02 -0.02 0.05 -0.04 2.56 2.58 1hpyA10 MET 8 HE3 0.14 0.01 -0.16 -0.04 2.10 2.05 1hpyA10 HIS 9 H 0.13 0.53 -0.24 -0.55 8.41 8.29 1hpyA10 HIS 9 HA 0.01 0.04 0.53 -0.75 4.63 4.45 1hpyA10 HIS 9 HB2 0.01 0.16 0.11 -0.04 3.26 3.50 1hpyA10 HIS 9 HB3 0.01 0.02 0.02 -0.04 3.20 3.20 1hpyA10 HIS 9 HD2 0.01 -0.04 -0.04 -0.04 6.97 6.85 1hpyA10 HIS 9 HE1 0.00 0.02 -0.01 -0.04 7.75 7.73 1hpyA10 ASN 10 H 0.06 0.34 -0.43 -0.55 8.53 7.95 1hpyA10 ASN 10 HA 0.06 -0.02 0.37 -0.75 4.76 4.42 1hpyA10 ASN 10 HB2 0.02 0.32 0.23 -0.04 2.88 3.40 1hpyA10 ASN 10 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.71 1hpyA10 ASN 10 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1hpyA10 ASN 10 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1hpyA10 LEU 11 H -0.01 0.31 -0.30 -0.55 8.37 7.83 1hpyA10 LEU 11 HA 0.06 0.04 0.44 -0.75 4.35 4.15 1hpyA10 LEU 11 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 1hpyA10 LEU 11 HB3 -0.03 0.06 0.08 -0.04 1.64 1.70 1hpyA10 LEU 11 HG 0.04 -0.02 -0.08 -0.04 1.64 1.54 1hpyA10 LEU 11 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 1hpyA10 LEU 11 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1hpyA10 GLY 12 H -0.16 0.20 -0.17 -0.55 8.43 7.75 1hpyA10 GLY 12 HA2 -0.11 0.06 0.39 -0.51 4.01 3.84 1hpyA10 GLY 12 HA3 -0.37 0.07 0.30 -0.51 4.01 3.50 1hpyA10 LYS 13 H -0.05 0.58 -0.20 -0.55 8.42 8.19 1hpyA10 LYS 13 HA 0.05 0.03 0.37 -0.75 4.32 4.01 1hpyA10 LYS 13 HB2 0.07 0.11 0.16 -0.04 1.87 2.17 1hpyA10 LYS 13 HB3 0.07 -0.07 0.02 -0.04 1.79 1.76 1hpyA10 LYS 13 HG2 0.26 0.01 -0.03 -0.04 1.46 1.66 1hpyA10 LYS 13 HG3 0.15 -0.01 -0.06 -0.04 1.46 1.50 1hpyA10 LYS 13 HD2 0.07 0.01 -0.02 -0.04 1.69 1.71 1hpyA10 LYS 13 HD3 0.06 -0.04 0.02 -0.04 1.68 1.68 1hpyA10 LYS 13 HE2 0.11 0.04 -0.05 -0.04 2.99 3.05 1hpyA10 LYS 13 HE3 0.06 0.02 -0.02 -0.04 2.99 3.01 1hpyA10 HIS 14 H 0.10 0.55 -0.21 -0.55 8.41 8.31 1hpyA10 HIS 14 HA 0.00 -0.10 0.47 -0.75 4.63 4.25 1hpyA10 HIS 14 HB2 -0.01 0.01 0.15 -0.04 3.26 3.38 1hpyA10 HIS 14 HB3 -0.02 0.23 0.24 -0.04 3.20 3.60 1hpyA10 HIS 14 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.90 1hpyA10 HIS 14 HE1 0.00 0.01 0.02 -0.04 7.75 7.73 1hpyA10 LEU 15 H -0.01 0.46 -0.41 -0.55 8.37 7.86 1hpyA10 LEU 15 HA -0.18 0.04 0.51 -0.75 4.35 3.96 1hpyA10 LEU 15 HB2 -0.05 0.07 0.20 -0.04 1.64 1.82 1hpyA10 LEU 15 HB3 -0.05 -0.04 0.22 -0.04 1.64 1.73 1hpyA10 LEU 15 HG -0.05 -0.03 0.01 -0.04 1.64 1.54 1hpyA10 LEU 15 HD13 -0.06 0.06 -0.16 -0.04 0.93 0.73 1hpyA10 LEU 15 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1hpyA10 ASN 16 H -0.07 0.12 -0.75 -0.55 8.53 7.28 1hpyA10 ASN 16 HA -0.02 0.09 0.58 -0.75 4.76 4.65 1hpyA10 ASN 16 HB2 -0.00 0.21 -0.16 -0.04 2.88 2.89 1hpyA10 ASN 16 HB3 0.01 0.01 0.13 -0.04 2.79 2.90 1hpyA10 ASN 16 HD21 -0.00 0.08 0.13 -0.04 7.03 7.19 1hpyA10 ASN 16 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.69 1hpyA10 SER 17 H -0.00 0.81 0.30 -0.55 8.46 9.02 1hpyA10 SER 17 HA -0.00 0.10 0.63 -0.75 4.49 4.46 1hpyA10 SER 17 HB2 0.03 0.08 0.18 -0.04 3.95 4.20 1hpyA10 SER 17 HB3 0.04 -0.00 0.14 -0.04 3.93 4.06 1hpyA10 MET 18 H -0.02 0.25 0.20 -0.55 8.47 8.35 1hpyA10 MET 18 HA 0.01 0.07 0.55 -0.75 4.52 4.39 1hpyA10 MET 18 HB2 -0.09 0.15 0.27 -0.04 2.15 2.43 1hpyA10 MET 18 HB3 -0.07 0.01 0.14 -0.04 2.03 2.07 1hpyA10 MET 18 HG2 0.20 0.02 0.06 -0.04 2.63 2.86 1hpyA10 MET 18 HG3 0.07 0.00 0.05 -0.04 2.56 2.64 1hpyA10 MET 18 HE3 0.04 0.01 -0.16 -0.04 2.10 1.95 1hpyA10 GLU 19 H -0.07 -0.07 -0.70 -0.55 8.60 7.22 1hpyA10 GLU 19 HA -0.06 0.15 0.62 -0.75 4.29 4.25 1hpyA10 GLU 19 HB2 -0.09 0.01 -0.10 -0.04 2.09 1.86 1hpyA10 GLU 19 HB3 -0.05 -0.05 -0.39 -0.04 1.99 1.46 1hpyA10 GLU 19 HG2 0.00 -0.04 -0.13 -0.04 2.34 2.13 1hpyA10 GLU 19 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.22 1hpyA10 ARG 20 H -0.01 0.34 -0.19 -0.55 8.46 8.04 1hpyA10 ARG 20 HA 0.04 0.04 0.40 -0.75 4.34 4.06 1hpyA10 ARG 20 HB2 -0.03 0.21 0.26 -0.04 1.90 2.29 1hpyA10 ARG 20 HB3 -0.01 0.02 0.28 -0.04 1.80 2.04 1hpyA10 ARG 20 HG2 -0.09 0.01 0.02 -0.04 1.67 1.57 1hpyA10 ARG 20 HG3 -0.05 -0.06 -0.28 -0.04 1.67 1.24 1hpyA10 ARG 20 HD2 -0.13 -0.08 0.07 -0.04 3.22 3.04 1hpyA10 ARG 20 HD3 -0.13 0.04 0.06 -0.04 3.22 3.15 1hpyA10 VAL 21 H 0.02 0.44 -0.05 -0.55 8.24 8.09 1hpyA10 VAL 21 HA 0.07 -0.00 0.34 -0.75 4.13 3.77 1hpyA10 VAL 21 HB 0.03 0.08 0.13 -0.04 2.12 2.32 1hpyA10 VAL 21 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 1hpyA10 VAL 21 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.84 1hpyA10 GLU 22 H 0.06 0.28 -0.68 -0.55 8.60 7.71 1hpyA10 GLU 22 HA 0.03 -0.00 0.39 -0.75 4.29 3.96 1hpyA10 GLU 22 HB2 0.04 0.22 0.11 -0.04 2.09 2.41 1hpyA10 GLU 22 HB3 0.03 0.00 -0.01 -0.04 1.99 1.97 1hpyA10 GLU 22 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1hpyA10 GLU 22 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1hpyA10 TRP 23 H 0.25 0.56 -0.06 -0.55 7.97 8.17 1hpyA10 TRP 23 HA -0.01 0.03 0.38 -0.75 4.62 4.26 1hpyA10 TRP 23 HB2 0.00 0.02 0.20 -0.04 3.23 3.41 1hpyA10 TRP 23 HB3 0.00 0.01 0.17 -0.04 3.23 3.38 1hpyA10 TRP 23 HD1 0.01 0.00 0.04 -0.04 7.22 7.23 1hpyA10 TRP 23 HE1 0.04 -0.01 -0.00 -0.04 10.20 10.19 1hpyA10 TRP 23 HE3 0.02 0.02 -0.57 -0.04 7.59 7.02 1hpyA10 TRP 23 HZ2 0.14 -0.01 -0.02 -0.04 7.44 7.51 1hpyA10 TRP 23 HZ3 0.19 -0.02 -0.07 -0.04 7.13 7.19 1hpyA10 TRP 23 HH2 0.51 -0.01 -0.04 -0.04 7.19 7.61 1hpyA10 LEU 24 H 0.42 0.26 -0.19 -0.55 8.37 8.31 1hpyA10 LEU 24 HA 0.50 0.03 0.43 -0.75 4.35 4.56 1hpyA10 LEU 24 HB2 0.16 0.11 0.15 -0.04 1.64 2.01 1hpyA10 LEU 24 HB3 0.16 -0.02 0.01 -0.04 1.64 1.74 1hpyA10 LEU 24 HG 0.08 -0.01 -0.01 -0.04 1.64 1.67 1hpyA10 LEU 24 HD13 0.22 0.00 -0.03 -0.04 0.93 1.08 1hpyA10 LEU 24 HD23 0.11 -0.00 -0.11 -0.04 0.89 0.84 1hpyA10 ARG 25 H 0.09 0.86 0.04 -0.55 8.46 8.90 1hpyA10 ARG 25 HA -0.02 -0.04 0.35 -0.75 4.34 3.88 1hpyA10 ARG 25 HB2 0.02 0.01 0.05 -0.04 1.90 1.94 1hpyA10 ARG 25 HB3 0.00 0.07 0.16 -0.04 1.80 2.00 1hpyA10 ARG 25 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 1hpyA10 ARG 25 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.58 1hpyA10 ARG 25 HD2 -0.03 0.06 -0.13 -0.04 3.22 3.09 1hpyA10 ARG 25 HD3 -0.04 -0.02 -0.23 -0.04 3.22 2.88 1hpyA10 LYS 26 H -0.05 0.65 -0.29 -0.55 8.42 8.17 1hpyA10 LYS 26 HA -0.11 -0.02 0.42 -0.75 4.32 3.85 1hpyA10 LYS 26 HB2 -0.12 0.12 0.14 -0.04 1.87 1.97 1hpyA10 LYS 26 HB3 -0.27 0.11 0.10 -0.04 1.79 1.69 1hpyA10 LYS 26 HG2 -0.11 -0.06 0.04 -0.04 1.46 1.30 1hpyA10 LYS 26 HG3 -0.15 -0.03 0.00 -0.04 1.46 1.25 1hpyA10 LYS 26 HD2 -0.15 -0.07 0.01 -0.04 1.69 1.44 1hpyA10 LYS 26 HD3 -0.13 -0.05 -0.03 -0.04 1.68 1.44 1hpyA10 LYS 26 HE2 -0.22 -0.04 -0.06 -0.04 2.99 2.63 1hpyA10 LYS 26 HE3 -0.32 0.08 -0.24 -0.04 2.99 2.46 1hpyA10 LYS 27 H -0.25 0.38 -0.11 -0.55 8.42 7.90 1hpyA10 LYS 27 HA -0.42 0.36 0.40 -0.75 4.32 3.90 1hpyA10 LYS 27 HB2 -0.23 0.08 0.24 -0.04 1.87 1.93 1hpyA10 LYS 27 HB3 -0.53 -0.09 -0.11 -0.04 1.79 1.01 1hpyA10 LYS 27 HG2 -0.85 -0.11 -0.08 -0.04 1.46 0.39 1hpyA10 LYS 27 HG3 -0.97 0.11 -0.22 -0.04 1.46 0.34 1hpyA10 LYS 27 HD2 -0.68 -0.04 0.07 -0.04 1.69 1.00 1hpyA10 LYS 27 HD3 -1.37 0.10 0.02 -0.04 1.68 0.39 1hpyA10 LYS 27 HE2 -1.13 -0.12 -0.00 -0.04 2.99 1.69 1hpyA10 LYS 27 HE3 -0.55 0.19 0.08 -0.04 2.99 2.67 1hpyA10 LEU 28 H -0.22 0.56 -0.04 -0.55 8.37 8.11 1hpyA10 LEU 28 HA -0.81 -0.11 0.44 -0.75 4.35 3.12 1hpyA10 LEU 28 HB2 -0.41 -0.03 0.06 -0.04 1.64 1.22 1hpyA10 LEU 28 HB3 -0.34 -0.02 0.08 -0.04 1.64 1.32 1hpyA10 LEU 28 HG -0.15 0.21 0.12 -0.04 1.64 1.77 1hpyA10 LEU 28 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.65 1hpyA10 LEU 28 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 1hpyA10 GLN 29 H -0.18 0.38 -0.47 -0.55 8.47 7.65 1hpyA10 GLN 29 HA -0.10 -0.04 0.44 -0.75 4.36 3.91 1hpyA10 GLN 29 HB2 -0.10 0.26 0.28 -0.04 2.15 2.54 1hpyA10 GLN 29 HB3 -0.10 0.04 0.06 -0.04 2.02 1.98 1hpyA10 GLN 29 HG2 -0.06 -0.05 0.03 -0.04 2.40 2.28 1hpyA10 GLN 29 HG3 -0.06 -0.05 0.14 -0.04 2.39 2.37 1hpyA10 GLN 29 HE21 -0.07 -0.02 0.01 -0.04 6.97 6.85 1hpyA10 GLN 29 HE22 -0.04 -0.09 0.00 -0.04 7.69 7.52 1hpyA10 ASP 30 H -0.17 0.49 -0.30 -0.55 8.40 7.87 1hpyA10 ASP 30 HA -0.07 0.10 0.67 -0.75 4.63 4.57 1hpyA10 ASP 30 HB2 -0.15 0.21 0.20 -0.04 2.71 2.92 1hpyA10 ASP 30 HB3 -0.08 -0.08 0.22 -0.04 2.70 2.72 1hpyA10 VAL 31 H -0.10 0.37 -0.55 -0.55 8.24 7.40 1hpyA10 VAL 31 HA 0.04 0.02 0.31 -0.75 4.13 3.75 1hpyA10 VAL 31 HB 0.01 0.16 0.16 -0.04 2.12 2.41 1hpyA10 VAL 31 HG13 0.07 -0.02 0.08 -0.04 0.97 1.05 1hpyA10 VAL 31 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 1hpyA10 HIS 32 H -0.33 0.17 0.03 -0.55 8.41 7.74 1hpyA10 HIS 32 HA -0.20 -0.08 -0.16 -0.75 4.63 3.43 1hpyA10 HIS 32 HB2 -0.01 0.18 -0.03 -0.04 3.26 3.37 1hpyA10 HIS 32 HB3 -0.02 -0.07 0.10 -0.04 3.20 3.16 1hpyA10 HIS 32 HD2 -0.02 -0.01 -0.25 -0.04 6.97 6.65 1hpyA10 HIS 32 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1hpyA10 ASN 33 H -0.17 0.27 -0.38 -0.55 8.53 7.70 1hpyA10 ASN 33 HA 0.01 0.04 0.71 -0.75 4.76 4.77 1hpyA10 ASN 33 HB2 -0.08 0.17 0.12 -0.04 2.88 3.05 1hpyA10 ASN 33 HB3 -0.05 -0.10 -0.03 -0.04 2.79 2.56 1hpyA10 ASN 33 HD21 0.00 0.26 -0.15 -0.04 7.03 7.10 1hpyA10 ASN 33 HD22 0.02 -0.13 -0.00 -0.04 7.74 7.58 1hpyA10 PHE 34 H 0.24 0.13 0.06 -0.55 8.34 8.22 1hpyA10 PHE 34 HA -0.21 0.17 0.44 -0.75 4.62 4.27 1hpyA10 PHE 34 HB2 0.00 0.00 0.09 -0.04 3.15 3.20 1hpyA10 PHE 34 HB3 -0.02 -0.00 0.05 -0.04 3.06 3.04 1hpyA10 PHE 34 HD2 0.13 0.00 0.01 -0.04 7.28 7.37 1hpyA10 PHE 34 HE2 0.30 0.01 -0.03 -0.04 7.38 7.63 1hpyA10 PHE 34 HZ 0.17 -0.03 -0.05 -0.04 7.32 7.37