============================================================================= 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 -2.432 4.439 4.129 -99.200 -91.000 HIS 14 0.900 5.401 10.100 0.065 -99.200 -91.000 TRP 23 1.040 -5.627 -4.047 4.112 -99.200 -91.000 TRP6 23 1.020 -7.250 -3.306 5.701 -99.200 -91.000 HIS 32 0.900 -20.244 -0.344 -0.310 -99.200 -91.000 PHE 34 1.000 -17.078 -9.518 -1.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hpyA6 SER 1 HA -0.00 0.04 0.23 -0.75 4.49 4.00 1hpyA6 SER 1 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 1hpyA6 SER 1 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 1hpyA6 VAL 2 H -0.01 0.24 0.13 -0.55 8.24 8.05 1hpyA6 VAL 2 HA -0.01 0.11 0.53 -0.75 4.13 4.00 1hpyA6 VAL 2 HB -0.01 0.03 0.10 -0.04 2.12 2.20 1hpyA6 VAL 2 HG13 -0.01 0.01 0.01 -0.04 0.97 0.93 1hpyA6 VAL 2 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 1hpyA6 SER 3 H -0.00 0.23 -0.14 -0.55 8.46 8.01 1hpyA6 SER 3 HA -0.00 0.06 0.42 -0.75 4.49 4.21 1hpyA6 SER 3 HB2 -0.00 0.07 0.03 -0.04 3.95 4.01 1hpyA6 SER 3 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 1hpyA6 GLU 4 H -0.00 0.25 -0.45 -0.55 8.60 7.84 1hpyA6 GLU 4 HA -0.00 0.07 0.42 -0.75 4.29 4.03 1hpyA6 GLU 4 HB2 -0.01 0.19 0.09 -0.04 2.09 2.33 1hpyA6 GLU 4 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 1hpyA6 GLU 4 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 1hpyA6 GLU 4 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.24 1hpyA6 ILE 5 H -0.01 0.23 -0.27 -0.55 8.25 7.66 1hpyA6 ILE 5 HA -0.01 0.09 0.54 -0.75 4.18 4.04 1hpyA6 ILE 5 HB -0.02 0.10 0.15 -0.04 1.89 2.08 1hpyA6 ILE 5 HG12 -0.03 0.01 0.02 -0.04 1.49 1.45 1hpyA6 ILE 5 HG13 -0.02 -0.04 -0.04 -0.04 1.21 1.07 1hpyA6 ILE 5 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1hpyA6 ILE 5 HD13 -0.01 0.01 0.08 -0.04 0.88 0.91 1hpyA6 GLN 6 H -0.00 0.54 -0.00 -0.55 8.47 8.46 1hpyA6 GLN 6 HA 0.01 0.03 0.35 -0.75 4.36 4.00 1hpyA6 GLN 6 HB2 -0.01 0.02 0.07 -0.04 2.15 2.20 1hpyA6 GLN 6 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1hpyA6 GLN 6 HG2 -0.01 -0.00 -0.03 -0.04 2.40 2.32 1hpyA6 GLN 6 HG3 -0.01 0.01 -0.16 -0.04 2.39 2.19 1hpyA6 GLN 6 HE21 0.01 -0.05 0.03 -0.04 6.97 6.91 1hpyA6 GLN 6 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 1hpyA6 LEU 7 H 0.00 0.51 -0.28 -0.55 8.37 8.05 1hpyA6 LEU 7 HA 0.01 0.03 0.44 -0.75 4.35 4.08 1hpyA6 LEU 7 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 1hpyA6 LEU 7 HB3 0.00 0.06 0.14 -0.04 1.64 1.80 1hpyA6 LEU 7 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 1hpyA6 LEU 7 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1hpyA6 LEU 7 HD23 0.00 0.00 -0.19 -0.04 0.89 0.66 1hpyA6 MET 8 H 0.01 0.40 -0.20 -0.55 8.47 8.12 1hpyA6 MET 8 HA -0.01 0.01 0.41 -0.75 4.52 4.18 1hpyA6 MET 8 HB2 0.00 0.08 0.25 -0.04 2.15 2.44 1hpyA6 MET 8 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.95 1hpyA6 MET 8 HG2 -0.01 -0.06 0.08 -0.04 2.63 2.60 1hpyA6 MET 8 HG3 -0.01 0.10 0.15 -0.04 2.56 2.76 1hpyA6 MET 8 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.03 1hpyA6 HIS 9 H 0.08 0.63 -0.21 -0.55 8.41 8.36 1hpyA6 HIS 9 HA -0.06 0.01 0.58 -0.75 4.63 4.42 1hpyA6 HIS 9 HB2 -0.06 0.08 0.06 -0.04 3.26 3.31 1hpyA6 HIS 9 HB3 -0.05 0.06 -0.04 -0.04 3.20 3.13 1hpyA6 HIS 9 HD2 -0.04 0.04 -0.08 -0.04 6.97 6.84 1hpyA6 HIS 9 HE1 -0.10 0.05 -0.06 -0.04 7.75 7.58 1hpyA6 ASN 10 H 0.02 0.35 -0.43 -0.55 8.53 7.93 1hpyA6 ASN 10 HA -0.09 0.02 0.35 -0.75 4.76 4.29 1hpyA6 ASN 10 HB2 -0.05 -0.05 0.07 -0.04 2.88 2.81 1hpyA6 ASN 10 HB3 0.00 0.18 0.27 -0.04 2.79 3.20 1hpyA6 ASN 10 HD21 0.21 -0.01 -0.08 -0.04 7.03 7.11 1hpyA6 ASN 10 HD22 0.16 -0.03 -0.08 -0.04 7.74 7.75 1hpyA6 LEU 11 H -0.01 0.28 -0.28 -0.55 8.37 7.82 1hpyA6 LEU 11 HA 0.17 0.07 0.37 -0.75 4.35 4.21 1hpyA6 LEU 11 HB2 -0.04 0.04 0.07 -0.04 1.64 1.66 1hpyA6 LEU 11 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1hpyA6 LEU 11 HG 0.02 0.10 0.06 -0.04 1.64 1.78 1hpyA6 LEU 11 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1hpyA6 LEU 11 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.87 1hpyA6 GLY 12 H -0.21 0.20 -0.26 -0.55 8.43 7.61 1hpyA6 GLY 12 HA2 -0.16 -0.04 0.45 -0.51 4.01 3.75 1hpyA6 GLY 12 HA3 -0.53 0.07 0.33 -0.51 4.01 3.37 1hpyA6 LYS 13 H -0.15 0.62 -0.33 -0.55 8.42 8.00 1hpyA6 LYS 13 HA -0.01 -0.07 0.66 -0.75 4.32 4.15 1hpyA6 LYS 13 HB2 0.10 0.02 0.03 -0.04 1.87 1.98 1hpyA6 LYS 13 HB3 -0.10 0.07 0.17 -0.04 1.79 1.88 1hpyA6 LYS 13 HG2 0.02 -0.05 0.09 -0.04 1.46 1.48 1hpyA6 LYS 13 HG3 0.06 -0.03 0.01 -0.04 1.46 1.46 1hpyA6 LYS 13 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 1hpyA6 LYS 13 HD3 -0.08 0.03 0.09 -0.04 1.68 1.68 1hpyA6 LYS 13 HE2 -0.05 0.01 0.04 -0.04 2.99 2.95 1hpyA6 LYS 13 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1hpyA6 HIS 14 H 0.02 0.08 -0.68 -0.55 8.41 7.29 1hpyA6 HIS 14 HA -0.01 0.17 0.78 -0.75 4.63 4.81 1hpyA6 HIS 14 HB2 -0.03 0.07 0.19 -0.04 3.26 3.45 1hpyA6 HIS 14 HB3 -0.02 -0.06 -0.00 -0.04 3.20 3.07 1hpyA6 HIS 14 HD2 -0.02 -0.13 -0.37 -0.04 6.97 6.41 1hpyA6 HIS 14 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 1hpyA6 LEU 15 H 0.07 0.38 0.21 -0.55 8.37 8.48 1hpyA6 LEU 15 HA 0.03 0.10 0.46 -0.75 4.35 4.18 1hpyA6 LEU 15 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 1hpyA6 LEU 15 HB3 0.01 0.04 0.13 -0.04 1.64 1.78 1hpyA6 LEU 15 HG 0.02 0.17 0.21 -0.04 1.64 1.99 1hpyA6 LEU 15 HD13 -0.02 -0.07 0.22 -0.04 0.93 1.02 1hpyA6 LEU 15 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 1hpyA6 ASN 16 H 0.02 -0.07 0.12 -0.55 8.53 8.05 1hpyA6 ASN 16 HA 0.02 0.32 0.74 -0.75 4.76 5.09 1hpyA6 ASN 16 HB2 0.02 -0.22 0.09 -0.04 2.88 2.74 1hpyA6 ASN 16 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 1hpyA6 ASN 16 HD21 0.02 0.00 0.07 -0.04 7.03 7.08 1hpyA6 ASN 16 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1hpyA6 SER 17 H 0.02 0.08 0.18 -0.55 8.46 8.19 1hpyA6 SER 17 HA 0.03 0.10 0.38 -0.75 4.49 4.25 1hpyA6 SER 17 HB2 0.01 0.05 -0.21 -0.04 3.95 3.76 1hpyA6 SER 17 HB3 0.02 0.20 0.03 -0.04 3.93 4.14 1hpyA6 MET 18 H 0.04 -0.15 -0.17 -0.55 8.47 7.64 1hpyA6 MET 18 HA 0.06 0.11 0.56 -0.75 4.52 4.50 1hpyA6 MET 18 HB2 0.03 0.18 -0.25 -0.04 2.15 2.08 1hpyA6 MET 18 HB3 0.04 -0.00 -0.05 -0.04 2.03 1.97 1hpyA6 MET 18 HG2 0.04 -0.10 0.10 -0.04 2.63 2.64 1hpyA6 MET 18 HG3 0.04 0.21 0.09 -0.04 2.56 2.86 1hpyA6 MET 18 HE3 0.02 0.02 0.00 -0.04 2.10 2.10 1hpyA6 GLU 19 H 0.04 0.15 0.10 -0.55 8.60 8.34 1hpyA6 GLU 19 HA 0.05 0.14 0.39 -0.75 4.29 4.11 1hpyA6 GLU 19 HB2 0.03 0.09 0.06 -0.04 2.09 2.23 1hpyA6 GLU 19 HB3 0.03 0.09 0.14 -0.04 1.99 2.20 1hpyA6 GLU 19 HG2 0.02 -0.08 0.15 -0.04 2.34 2.39 1hpyA6 GLU 19 HG3 0.01 -0.09 0.10 -0.04 2.34 2.32 1hpyA6 ARG 20 H 0.04 -0.10 -0.33 -0.55 8.46 7.52 1hpyA6 ARG 20 HA 0.07 0.18 0.60 -0.75 4.34 4.44 1hpyA6 ARG 20 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 1hpyA6 ARG 20 HB3 -0.09 0.06 0.05 -0.04 1.80 1.78 1hpyA6 ARG 20 HG2 -0.02 -0.15 0.02 -0.04 1.67 1.48 1hpyA6 ARG 20 HG3 -0.11 0.13 0.26 -0.04 1.67 1.91 1hpyA6 ARG 20 HD2 -0.16 -0.01 0.06 -0.04 3.22 3.07 1hpyA6 ARG 20 HD3 -0.13 0.04 0.05 -0.04 3.22 3.15 1hpyA6 VAL 21 H 0.11 -0.05 -0.28 -0.55 8.24 7.47 1hpyA6 VAL 21 HA 0.16 0.04 0.48 -0.75 4.13 4.06 1hpyA6 VAL 21 HB 0.09 0.02 0.04 -0.04 2.12 2.23 1hpyA6 VAL 21 HG13 0.11 -0.00 -0.28 -0.04 0.97 0.75 1hpyA6 VAL 21 HG23 0.07 0.08 -0.02 -0.04 0.95 1.04 1hpyA6 GLU 22 H 0.11 0.73 -0.10 -0.55 8.60 8.79 1hpyA6 GLU 22 HA 0.08 0.03 0.27 -0.75 4.29 3.91 1hpyA6 GLU 22 HB2 0.10 0.07 0.01 -0.04 2.09 2.22 1hpyA6 GLU 22 HB3 0.05 0.01 0.00 -0.04 1.99 2.01 1hpyA6 GLU 22 HG2 0.06 0.12 -0.07 -0.04 2.34 2.42 1hpyA6 GLU 22 HG3 0.05 -0.00 -0.03 -0.04 2.34 2.31 1hpyA6 TRP 23 H 0.29 0.18 -0.63 -0.55 7.97 7.27 1hpyA6 TRP 23 HA 0.01 0.06 0.35 -0.75 4.62 4.28 1hpyA6 TRP 23 HB2 0.03 0.03 0.10 -0.04 3.23 3.34 1hpyA6 TRP 23 HB3 0.05 0.09 0.16 -0.04 3.23 3.49 1hpyA6 TRP 23 HD1 0.01 0.01 0.03 -0.04 7.22 7.23 1hpyA6 TRP 23 HE1 0.00 0.00 -0.00 -0.04 10.20 10.17 1hpyA6 TRP 23 HE3 0.02 0.02 -0.59 -0.04 7.59 6.99 1hpyA6 TRP 23 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1hpyA6 TRP 23 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.05 1hpyA6 TRP 23 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 1hpyA6 LEU 24 H 0.48 0.23 -0.02 -0.55 8.37 8.51 1hpyA6 LEU 24 HA 0.59 0.04 0.50 -0.75 4.35 4.73 1hpyA6 LEU 24 HB2 0.17 -0.00 0.21 -0.04 1.64 1.97 1hpyA6 LEU 24 HB3 0.15 0.01 0.02 -0.04 1.64 1.78 1hpyA6 LEU 24 HG -0.05 0.00 0.02 -0.04 1.64 1.58 1hpyA6 LEU 24 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 1hpyA6 LEU 24 HD23 0.14 0.01 0.08 -0.04 0.89 1.07 1hpyA6 ARG 25 H 0.15 0.73 0.10 -0.55 8.46 8.89 1hpyA6 ARG 25 HA 0.08 -0.01 0.32 -0.75 4.34 3.98 1hpyA6 ARG 25 HB2 0.07 -0.06 0.01 -0.04 1.90 1.89 1hpyA6 ARG 25 HB3 0.08 0.07 -0.10 -0.04 1.80 1.81 1hpyA6 ARG 25 HG2 0.05 0.03 -0.23 -0.04 1.67 1.48 1hpyA6 ARG 25 HG3 0.06 -0.02 0.01 -0.04 1.67 1.69 1hpyA6 ARG 25 HD2 0.04 0.01 -0.04 -0.04 3.22 3.19 1hpyA6 ARG 25 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 1hpyA6 LYS 26 H 0.05 0.37 -0.57 -0.55 8.42 7.71 1hpyA6 LYS 26 HA 0.01 0.06 0.66 -0.75 4.32 4.30 1hpyA6 LYS 26 HB2 -0.01 0.07 0.12 -0.04 1.87 2.00 1hpyA6 LYS 26 HB3 -0.12 0.06 0.10 -0.04 1.79 1.79 1hpyA6 LYS 26 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1hpyA6 LYS 26 HG3 0.02 -0.02 0.02 -0.04 1.46 1.43 1hpyA6 LYS 26 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 1hpyA6 LYS 26 HD3 -0.12 0.02 -0.03 -0.04 1.68 1.52 1hpyA6 LYS 26 HE2 -0.26 -0.01 -0.04 -0.04 2.99 2.64 1hpyA6 LYS 26 HE3 -0.21 0.02 -0.16 -0.04 2.99 2.59 1hpyA6 LYS 27 H -0.07 0.48 -0.00 -0.55 8.42 8.27 1hpyA6 LYS 27 HA -0.21 -0.01 0.41 -0.75 4.32 3.76 1hpyA6 LYS 27 HB2 -0.07 0.17 0.36 -0.04 1.87 2.29 1hpyA6 LYS 27 HB3 0.04 -0.04 0.07 -0.04 1.79 1.81 1hpyA6 LYS 27 HG2 -0.50 -0.05 0.02 -0.04 1.46 0.89 1hpyA6 LYS 27 HG3 -0.33 -0.03 0.08 -0.04 1.46 1.14 1hpyA6 LYS 27 HD2 -0.85 0.15 0.14 -0.04 1.69 1.09 1hpyA6 LYS 27 HD3 -3.00 -0.07 0.00 -0.04 1.68 -1.44 1hpyA6 LYS 27 HE2 -0.86 -0.03 0.01 -0.04 2.99 2.07 1hpyA6 LYS 27 HE3 -0.55 -0.02 0.02 -0.04 2.99 2.40 1hpyA6 LEU 28 H 0.06 0.60 -0.04 -0.55 8.37 8.44 1hpyA6 LEU 28 HA 0.05 0.05 0.46 -0.75 4.35 4.16 1hpyA6 LEU 28 HB2 0.10 -0.02 0.06 -0.04 1.64 1.74 1hpyA6 LEU 28 HB3 0.09 -0.00 0.07 -0.04 1.64 1.76 1hpyA6 LEU 28 HG 0.09 -0.05 -0.05 -0.04 1.64 1.59 1hpyA6 LEU 28 HD13 0.09 0.01 -0.01 -0.04 0.93 0.98 1hpyA6 LEU 28 HD23 0.27 -0.00 -0.28 -0.04 0.89 0.84 1hpyA6 GLN 29 H 0.00 0.21 -0.52 -0.55 8.47 7.61 1hpyA6 GLN 29 HA -0.42 0.01 0.34 -0.75 4.36 3.53 1hpyA6 GLN 29 HB2 -0.01 0.10 0.32 -0.04 2.15 2.52 1hpyA6 GLN 29 HB3 -0.05 -0.06 -0.03 -0.04 2.02 1.84 1hpyA6 GLN 29 HG2 0.07 -0.05 0.07 -0.04 2.40 2.45 1hpyA6 GLN 29 HG3 0.03 0.01 0.06 -0.04 2.39 2.46 1hpyA6 GLN 29 HE21 -0.38 -0.01 0.02 -0.04 6.97 6.56 1hpyA6 GLN 29 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1hpyA6 ASP 30 H -0.05 0.62 -0.20 -0.55 8.40 8.22 1hpyA6 ASP 30 HA 0.22 -0.17 0.41 -0.75 4.63 4.34 1hpyA6 ASP 30 HB2 -0.02 0.14 0.09 -0.04 2.71 2.88 1hpyA6 ASP 30 HB3 0.10 -0.07 0.10 -0.04 2.70 2.80 1hpyA6 VAL 31 H -0.06 0.32 -0.47 -0.55 8.24 7.47 1hpyA6 VAL 31 HA 0.02 0.01 0.39 -0.75 4.13 3.80 1hpyA6 VAL 31 HB 0.14 0.18 0.12 -0.04 2.12 2.52 1hpyA6 VAL 31 HG13 0.07 -0.03 0.00 -0.04 0.97 0.97 1hpyA6 VAL 31 HG23 0.04 -0.00 0.10 -0.04 0.95 1.05 1hpyA6 HIS 32 H -0.39 0.38 -0.41 -0.55 8.41 7.45 1hpyA6 HIS 32 HA -0.01 0.14 0.76 -0.75 4.63 4.76 1hpyA6 HIS 32 HB2 -0.02 -0.05 0.19 -0.04 3.26 3.34 1hpyA6 HIS 32 HB3 -0.00 -0.03 -0.04 -0.04 3.20 3.08 1hpyA6 HIS 32 HD2 0.01 -0.02 -0.03 -0.04 6.97 6.89 1hpyA6 HIS 32 HE1 -0.00 -0.07 0.00 -0.04 7.75 7.64 1hpyA6 ASN 33 H -0.11 0.36 -0.25 -0.55 8.53 7.98 1hpyA6 ASN 33 HA -0.20 0.07 0.68 -0.75 4.76 4.55 1hpyA6 ASN 33 HB2 -0.31 0.17 -0.25 -0.04 2.88 2.45 1hpyA6 ASN 33 HB3 -0.30 -0.13 -0.07 -0.04 2.79 2.25 1hpyA6 ASN 33 HD21 -1.88 0.00 -0.34 -0.04 7.03 4.77 1hpyA6 ASN 33 HD22 -0.69 -0.05 -0.08 -0.04 7.74 6.88 1hpyA6 PHE 34 H 0.02 0.25 0.19 -0.55 8.34 8.25 1hpyA6 PHE 34 HA -0.04 0.18 0.61 -0.75 4.62 4.62 1hpyA6 PHE 34 HB2 -0.07 0.03 0.14 -0.04 3.15 3.21 1hpyA6 PHE 34 HB3 -0.05 -0.01 0.08 -0.04 3.06 3.04 1hpyA6 PHE 34 HD2 -0.07 -0.01 0.01 -0.04 7.28 7.17 1hpyA6 PHE 34 HE2 -0.06 -0.00 -0.05 -0.04 7.38 7.23 1hpyA6 PHE 34 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.17