============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 -20.117 -5.113 26.749 -99.200 -91.000 HIS 18 0.900 -17.490 -1.574 33.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swiA1 ARG 1 HA 0.00 -0.05 0.19 -0.75 4.34 3.72 1swiA1 ARG 1 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 1swiA1 ARG 1 HB3 0.00 0.02 -0.01 -0.04 1.80 1.77 1swiA1 ARG 1 HG2 0.00 0.02 0.02 -0.04 1.67 1.68 1swiA1 ARG 1 HG3 0.00 -0.06 0.08 -0.04 1.67 1.65 1swiA1 ARG 1 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1swiA1 ARG 1 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 1swiA1 MET 2 H -0.00 0.23 0.10 -0.55 8.47 8.26 1swiA1 MET 2 HA -0.00 0.12 0.64 -0.75 4.52 4.52 1swiA1 MET 2 HB2 -0.00 0.05 0.10 -0.04 2.15 2.26 1swiA1 MET 2 HB3 -0.00 -0.04 0.15 -0.04 2.03 2.10 1swiA1 MET 2 HG2 -0.00 -0.00 -0.01 -0.04 2.63 2.58 1swiA1 MET 2 HG3 -0.00 -0.03 -0.26 -0.04 2.56 2.23 1swiA1 MET 2 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 1swiA1 LYS 3 H -0.00 0.16 -0.16 -0.55 8.42 7.86 1swiA1 LYS 3 HA -0.00 0.08 0.25 -0.75 4.32 3.89 1swiA1 LYS 3 HB2 -0.00 0.02 0.08 -0.04 1.87 1.94 1swiA1 LYS 3 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 1swiA1 LYS 3 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.42 1swiA1 LYS 3 HG3 -0.00 0.01 -0.12 -0.04 1.46 1.31 1swiA1 LYS 3 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.65 1swiA1 LYS 3 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1swiA1 LYS 3 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1swiA1 LYS 3 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1swiA1 GLN 4 H -0.00 0.12 -0.21 -0.55 8.47 7.84 1swiA1 GLN 4 HA 0.00 0.05 0.36 -0.75 4.36 4.01 1swiA1 GLN 4 HB2 0.00 0.07 0.10 -0.04 2.15 2.28 1swiA1 GLN 4 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 1swiA1 GLN 4 HG2 0.00 -0.01 0.01 -0.04 2.40 2.36 1swiA1 GLN 4 HG3 0.00 -0.02 0.04 -0.04 2.39 2.37 1swiA1 GLN 4 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1swiA1 GLN 4 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 1swiA1 LEU 5 H 0.00 0.34 -0.07 -0.55 8.37 8.09 1swiA1 LEU 5 HA 0.00 -0.00 0.39 -0.75 4.35 3.98 1swiA1 LEU 5 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 1swiA1 LEU 5 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1swiA1 LEU 5 HG 0.00 -0.08 0.14 -0.04 1.64 1.66 1swiA1 LEU 5 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1swiA1 LEU 5 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1swiA1 GLU 6 H -0.00 0.69 -0.06 -0.55 8.60 8.68 1swiA1 GLU 6 HA -0.00 0.02 0.56 -0.75 4.29 4.12 1swiA1 GLU 6 HB2 -0.00 0.14 0.10 -0.04 2.09 2.29 1swiA1 GLU 6 HB3 -0.00 -0.01 0.16 -0.04 1.99 2.09 1swiA1 GLU 6 HG2 -0.00 0.00 0.03 -0.04 2.34 2.32 1swiA1 GLU 6 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 1swiA1 ASP 7 H -0.00 0.36 -0.57 -0.55 8.40 7.64 1swiA1 ASP 7 HA -0.00 0.12 0.85 -0.75 4.63 4.85 1swiA1 ASP 7 HB2 -0.00 0.19 0.16 -0.04 2.71 3.01 1swiA1 ASP 7 HB3 -0.00 -0.11 0.08 -0.04 2.70 2.63 1swiA1 LYS 8 H 0.00 0.42 0.20 -0.55 8.42 8.49 1swiA1 LYS 8 HA 0.00 0.09 0.75 -0.75 4.32 4.41 1swiA1 LYS 8 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 1swiA1 LYS 8 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1swiA1 LYS 8 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1swiA1 LYS 8 HG3 0.01 -0.03 0.11 -0.04 1.46 1.50 1swiA1 LYS 8 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1swiA1 LYS 8 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1swiA1 LYS 8 HE2 0.00 0.06 -0.05 -0.04 2.99 2.96 1swiA1 LYS 8 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1swiA1 VAL 9 H 0.00 0.44 0.06 -0.55 8.24 8.20 1swiA1 VAL 9 HA 0.01 0.07 0.45 -0.75 4.13 3.91 1swiA1 VAL 9 HB 0.00 0.04 0.04 -0.04 2.12 2.16 1swiA1 VAL 9 HG13 0.00 0.00 0.07 -0.04 0.97 1.00 1swiA1 VAL 9 HG23 0.00 0.10 0.08 -0.04 0.95 1.10 1swiA1 GLU 10 H 0.00 0.08 -1.40 -0.55 8.60 6.74 1swiA1 GLU 10 HA -0.00 0.22 0.95 -0.75 4.29 4.71 1swiA1 GLU 10 HB2 -0.01 0.09 0.04 -0.04 2.09 2.18 1swiA1 GLU 10 HB3 -0.00 0.17 0.19 -0.04 1.99 2.31 1swiA1 GLU 10 HG2 -0.01 -0.11 0.01 -0.04 2.34 2.19 1swiA1 GLU 10 HG3 -0.02 0.03 0.05 -0.04 2.34 2.37 1swiA1 GLU 11 H 0.00 0.62 0.22 -0.55 8.60 8.90 1swiA1 GLU 11 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1swiA1 GLU 11 HB2 0.01 0.03 0.20 -0.04 2.09 2.28 1swiA1 GLU 11 HB3 0.01 0.05 0.25 -0.04 1.99 2.26 1swiA1 GLU 11 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 1swiA1 GLU 11 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.23 1swiA1 LEU 12 H 0.02 0.38 -0.33 -0.55 8.37 7.89 1swiA1 LEU 12 HA 0.03 0.11 0.66 -0.75 4.35 4.40 1swiA1 LEU 12 HB2 0.02 0.01 -0.05 -0.04 1.64 1.58 1swiA1 LEU 12 HB3 0.02 -0.02 -0.12 -0.04 1.64 1.48 1swiA1 LEU 12 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 1swiA1 LEU 12 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 1swiA1 LEU 12 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1swiA1 LEU 13 H 0.02 0.16 -0.45 -0.55 8.37 7.55 1swiA1 LEU 13 HA 0.03 0.04 0.48 -0.75 4.35 4.15 1swiA1 LEU 13 HB2 0.00 0.11 0.25 -0.04 1.64 1.96 1swiA1 LEU 13 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1swiA1 LEU 13 HG 0.01 0.06 0.12 -0.04 1.64 1.78 1swiA1 LEU 13 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 1swiA1 LEU 13 HD23 0.01 -0.02 0.05 -0.04 0.89 0.88 1swiA1 SER 14 H 0.02 0.78 -0.09 -0.55 8.46 8.64 1swiA1 SER 14 HA 0.03 0.05 0.28 -0.75 4.49 4.10 1swiA1 SER 14 HB2 0.05 -0.04 0.03 -0.04 3.95 3.95 1swiA1 SER 14 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 1swiA1 LYS 15 H 0.07 0.35 -0.23 -0.55 8.42 8.06 1swiA1 LYS 15 HA 0.17 -0.09 0.36 -0.75 4.32 4.00 1swiA1 LYS 15 HB2 0.06 0.10 0.11 -0.04 1.87 2.10 1swiA1 LYS 15 HB3 0.09 -0.05 0.12 -0.04 1.79 1.90 1swiA1 LYS 15 HG2 0.09 -0.10 0.09 -0.04 1.46 1.49 1swiA1 LYS 15 HG3 0.06 0.19 0.24 -0.04 1.46 1.90 1swiA1 LYS 15 HD2 0.04 0.13 0.08 -0.04 1.69 1.90 1swiA1 LYS 15 HD3 0.05 -0.06 0.06 -0.04 1.68 1.69 1swiA1 LYS 15 HE2 0.05 -0.04 0.05 -0.04 2.99 3.00 1swiA1 LYS 15 HE3 0.03 -0.02 0.07 -0.04 2.99 3.03 1swiA1 ALA 16 H 0.09 0.38 -0.55 -0.55 8.40 7.78 1swiA1 ALA 16 HA 0.04 0.03 0.65 -0.75 4.34 4.31 1swiA1 ALA 16 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1swiA1 TYR 17 H 0.22 0.55 -0.09 -0.55 8.29 8.42 1swiA1 TYR 17 HA 0.02 0.04 0.64 -0.75 4.56 4.51 1swiA1 TYR 17 HB2 0.02 -0.04 0.14 -0.04 3.06 3.14 1swiA1 TYR 17 HB3 0.03 0.62 0.43 -0.04 2.98 4.03 1swiA1 TYR 17 HD2 0.03 -0.02 0.06 -0.04 7.15 7.17 1swiA1 TYR 17 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1swiA1 HIS 18 H 0.29 0.33 0.06 -0.55 8.41 8.54 1swiA1 HIS 18 HA -0.18 0.03 0.32 -0.75 4.63 4.04 1swiA1 HIS 18 HB2 0.05 0.03 0.08 -0.04 3.26 3.39 1swiA1 HIS 18 HB3 0.02 -0.08 0.13 -0.04 3.20 3.23 1swiA1 HIS 18 HD2 -0.04 -0.01 -0.01 -0.04 6.97 6.86 1swiA1 HIS 18 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1swiA1 LEU 19 H -0.01 0.27 -0.17 -0.55 8.37 7.92 1swiA1 LEU 19 HA -0.28 -0.06 0.29 -0.75 4.35 3.54 1swiA1 LEU 19 HB2 -0.04 0.11 0.10 -0.04 1.64 1.77 1swiA1 LEU 19 HB3 -0.08 -0.04 -0.06 -0.04 1.64 1.42 1swiA1 LEU 19 HG -0.16 -0.11 0.11 -0.04 1.64 1.44 1swiA1 LEU 19 HD13 0.00 0.17 0.10 -0.04 0.93 1.15 1swiA1 LEU 19 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 1swiA1 GLU 20 H -0.03 0.48 -0.22 -0.55 8.60 8.28 1swiA1 GLU 20 HA -0.04 -0.06 0.44 -0.75 4.29 3.87 1swiA1 GLU 20 HB2 -0.02 0.28 0.36 -0.04 2.09 2.67 1swiA1 GLU 20 HB3 -0.04 -0.07 0.03 -0.04 1.99 1.86 1swiA1 GLU 20 HG2 -0.01 -0.08 0.09 -0.04 2.34 2.30 1swiA1 GLU 20 HG3 -0.00 -0.05 0.14 -0.04 2.34 2.38 1swiA1 ASN 21 H -0.16 0.70 -0.26 -0.55 8.53 8.27 1swiA1 ASN 21 HA -0.11 -0.04 0.31 -0.75 4.76 4.17 1swiA1 ASN 21 HB2 -0.22 0.18 0.17 -0.04 2.88 2.97 1swiA1 ASN 21 HB3 -0.13 -0.10 -0.06 -0.04 2.79 2.46 1swiA1 ASN 21 HD21 -0.58 -0.04 -0.06 -0.04 7.03 6.32 1swiA1 ASN 21 HD22 -0.40 -0.03 -0.06 -0.04 7.74 7.21 1swiA1 GLU 22 H -0.15 0.68 0.15 -0.55 8.60 8.73 1swiA1 GLU 22 HA -0.07 -0.03 0.49 -0.75 4.29 3.92 1swiA1 GLU 22 HB2 -0.31 -0.01 -0.02 -0.04 2.09 1.72 1swiA1 GLU 22 HB3 -0.22 0.02 0.12 -0.04 1.99 1.86 1swiA1 GLU 22 HG2 -0.18 -0.02 -0.03 -0.04 2.34 2.08 1swiA1 GLU 22 HG3 -0.09 -0.01 -0.10 -0.04 2.34 2.10 1swiA1 VAL 23 H -0.09 0.67 -0.03 -0.55 8.24 8.24 1swiA1 VAL 23 HA -0.05 -0.05 0.30 -0.75 4.13 3.58 1swiA1 VAL 23 HB -0.05 0.19 0.15 -0.04 2.12 2.37 1swiA1 VAL 23 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1swiA1 VAL 23 HG23 -0.04 -0.03 0.02 -0.04 0.95 0.86 1swiA1 ALA 24 H -0.05 0.57 -0.16 -0.55 8.40 8.22 1swiA1 ALA 24 HA -0.03 -0.04 0.36 -0.75 4.34 3.89 1swiA1 ALA 24 HB3 -0.03 0.04 0.12 -0.04 1.41 1.49 1swiA1 ARG 25 H -0.04 0.48 -0.19 -0.55 8.46 8.15 1swiA1 ARG 25 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 1swiA1 ARG 25 HB2 -0.03 0.12 0.22 -0.04 1.90 2.17 1swiA1 ARG 25 HB3 -0.03 -0.05 0.21 -0.04 1.80 1.89 1swiA1 ARG 25 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.64 1swiA1 ARG 25 HG3 -0.02 -0.01 0.04 -0.04 1.67 1.64 1swiA1 ARG 25 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1swiA1 ARG 25 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 1swiA1 LEU 26 H -0.03 0.40 0.07 -0.55 8.37 8.26 1swiA1 LEU 26 HA -0.02 -0.03 0.27 -0.75 4.35 3.82 1swiA1 LEU 26 HB2 -0.03 0.31 0.22 -0.04 1.64 2.09 1swiA1 LEU 26 HB3 -0.02 -0.01 -0.12 -0.04 1.64 1.45 1swiA1 LEU 26 HG -0.03 -0.01 0.00 -0.04 1.64 1.56 1swiA1 LEU 26 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 1swiA1 LEU 26 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.82 1swiA1 LYS 27 H -0.02 0.59 -0.22 -0.55 8.42 8.21 1swiA1 LYS 27 HA -0.01 0.01 0.41 -0.75 4.32 3.98 1swiA1 LYS 27 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 1swiA1 LYS 27 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 1swiA1 LYS 27 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.37 1swiA1 LYS 27 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.38 1swiA1 LYS 27 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1swiA1 LYS 27 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.52 1swiA1 LYS 27 HE2 -0.02 -0.04 -0.07 -0.04 2.99 2.81 1swiA1 LYS 27 HE3 -0.01 0.08 -0.01 -0.04 2.99 3.01 1swiA1 LYS 28 H -0.02 0.67 -0.03 -0.55 8.42 8.49 1swiA1 LYS 28 HA -0.01 -0.06 0.47 -0.75 4.32 3.97 1swiA1 LYS 28 HB2 -0.01 0.26 0.35 -0.04 1.87 2.43 1swiA1 LYS 28 HB3 -0.01 -0.12 0.03 -0.04 1.79 1.65 1swiA1 LYS 28 HG2 -0.01 -0.09 0.09 -0.04 1.46 1.42 1swiA1 LYS 28 HG3 -0.01 0.05 0.12 -0.04 1.46 1.57 1swiA1 LYS 28 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.59 1swiA1 LYS 28 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1swiA1 LYS 28 HE2 -0.02 0.14 0.06 -0.04 2.99 3.13 1swiA1 LYS 28 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.96 1swiA1 LEU 29 H -0.01 0.46 -0.18 -0.55 8.37 8.10 1swiA1 LEU 29 HA -0.01 0.04 0.55 -0.75 4.35 4.18 1swiA1 LEU 29 HB2 -0.01 0.03 0.01 -0.04 1.64 1.63 1swiA1 LEU 29 HB3 -0.01 -0.06 0.22 -0.04 1.64 1.75 1swiA1 LEU 29 HG -0.01 0.09 -0.16 -0.04 1.64 1.52 1swiA1 LEU 29 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1swiA1 LEU 29 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1swiA1 VAL 30 H -0.01 0.12 -0.56 -0.55 8.24 7.23 1swiA1 VAL 30 HA -0.01 0.00 0.50 -0.75 4.13 3.87 1swiA1 VAL 30 HB -0.01 0.35 -0.12 -0.04 2.12 2.30 1swiA1 VAL 30 HG13 -0.01 -0.03 0.04 -0.04 0.97 0.93 1swiA1 VAL 30 HG23 -0.01 0.03 0.08 -0.04 0.95 1.01 1swiA1 GLY 31 H -0.01 0.08 -0.05 -0.55 8.43 7.90 1swiA1 GLY 31 HA2 -0.01 0.07 0.25 -0.51 4.01 3.82 1swiA1 GLY 31 HA3 -0.00 0.01 0.24 -0.51 4.01 3.74