============================================================================= 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 0.281 -5.178 24.185 -99.200 -91.000 HIS 18 0.900 -4.499 -4.382 21.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swiC1 ARG 1 HA 0.00 0.09 0.24 -0.75 4.34 3.91 1swiC1 MET 2 H 0.00 0.22 0.19 -0.55 8.47 8.34 1swiC1 MET 2 HA 0.00 0.11 0.81 -0.75 4.52 4.68 1swiC1 MET 2 HB2 0.00 0.07 0.09 -0.04 2.15 2.27 1swiC1 MET 2 HB3 0.00 0.05 0.11 -0.04 2.03 2.15 1swiC1 MET 2 HG2 0.00 0.03 0.02 -0.04 2.63 2.64 1swiC1 MET 2 HG3 0.00 0.08 0.00 -0.04 2.56 2.60 1swiC1 MET 2 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05 1swiC1 LYS 3 H 0.00 0.25 0.14 -0.55 8.42 8.25 1swiC1 LYS 3 HA 0.00 0.15 0.56 -0.75 4.32 4.27 1swiC1 LYS 3 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1swiC1 LYS 3 HB3 0.00 0.09 -0.07 -0.04 1.79 1.76 1swiC1 LYS 3 HG2 0.00 0.01 0.10 -0.04 1.46 1.53 1swiC1 LYS 3 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1swiC1 LYS 3 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 1swiC1 LYS 3 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1swiC1 LYS 3 HE2 -0.00 0.01 0.00 -0.04 2.99 2.97 1swiC1 LYS 3 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1swiC1 GLN 4 H 0.00 -0.05 -0.69 -0.55 8.47 7.19 1swiC1 GLN 4 HA 0.00 0.20 0.61 -0.75 4.36 4.41 1swiC1 GLN 4 HB2 0.00 0.11 -0.11 -0.04 2.15 2.11 1swiC1 GLN 4 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 1swiC1 GLN 4 HG2 0.00 0.16 -0.03 -0.04 2.40 2.49 1swiC1 GLN 4 HG3 0.00 0.01 -0.01 -0.04 2.39 2.35 1swiC1 GLN 4 HE21 0.00 0.01 -0.10 -0.04 6.97 6.84 1swiC1 GLN 4 HE22 0.00 0.06 -0.06 -0.04 7.69 7.64 1swiC1 LEU 5 H 0.00 -0.04 -0.23 -0.55 8.37 7.56 1swiC1 LEU 5 HA 0.00 0.11 0.73 -0.75 4.35 4.44 1swiC1 LEU 5 HB2 0.00 0.21 0.32 -0.04 1.64 2.13 1swiC1 LEU 5 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1swiC1 LEU 5 HG 0.00 -0.09 0.18 -0.04 1.64 1.69 1swiC1 LEU 5 HD13 0.00 0.02 0.04 -0.04 0.93 0.96 1swiC1 LEU 5 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1swiC1 GLU 6 H 0.00 0.95 0.09 -0.55 8.60 9.10 1swiC1 GLU 6 HA 0.00 0.09 0.62 -0.75 4.29 4.25 1swiC1 GLU 6 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1swiC1 GLU 6 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 1swiC1 GLU 6 HG2 -0.00 0.01 0.04 -0.04 2.34 2.36 1swiC1 GLU 6 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1swiC1 ASP 7 H 0.00 -0.13 -1.00 -0.55 8.40 6.72 1swiC1 ASP 7 HA 0.00 0.15 0.58 -0.75 4.63 4.61 1swiC1 ASP 7 HB2 0.00 -0.07 -0.15 -0.04 2.71 2.45 1swiC1 ASP 7 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 1swiC1 LYS 8 H 0.00 -0.07 -0.15 -0.55 8.42 7.64 1swiC1 LYS 8 HA 0.01 0.00 0.60 -0.75 4.32 4.17 1swiC1 LYS 8 HB2 0.00 -0.00 0.32 -0.04 1.87 2.15 1swiC1 LYS 8 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1swiC1 LYS 8 HG2 0.00 0.03 0.07 -0.04 1.46 1.52 1swiC1 LYS 8 HG3 0.00 -0.01 0.05 -0.04 1.46 1.47 1swiC1 LYS 8 HD2 0.00 -0.04 0.07 -0.04 1.69 1.68 1swiC1 LYS 8 HD3 0.00 0.00 0.05 -0.04 1.68 1.70 1swiC1 LYS 8 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1swiC1 LYS 8 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1swiC1 VAL 9 H 0.01 0.65 0.11 -0.55 8.24 8.45 1swiC1 VAL 9 HA 0.01 -0.01 0.23 -0.75 4.13 3.61 1swiC1 VAL 9 HB 0.00 0.03 0.06 -0.04 2.12 2.17 1swiC1 VAL 9 HG13 0.01 -0.00 0.02 -0.04 0.97 0.96 1swiC1 VAL 9 HG23 0.01 0.05 0.11 -0.04 0.95 1.07 1swiC1 GLU 10 H 0.01 -0.11 -1.69 -0.55 8.60 6.26 1swiC1 GLU 10 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1swiC1 GLU 10 HB2 0.00 0.23 0.22 -0.04 2.09 2.50 1swiC1 GLU 10 HB3 0.01 0.12 0.19 -0.04 1.99 2.26 1swiC1 GLU 10 HG2 0.01 -0.04 -0.47 -0.04 2.34 1.80 1swiC1 GLU 10 HG3 0.01 -0.04 0.02 -0.04 2.34 2.28 1swiC1 GLU 11 H 0.01 0.63 0.12 -0.55 8.60 8.81 1swiC1 GLU 11 HA 0.02 0.04 0.55 -0.75 4.29 4.14 1swiC1 GLU 11 HB2 0.01 0.19 0.30 -0.04 2.09 2.55 1swiC1 GLU 11 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.86 1swiC1 GLU 11 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1swiC1 GLU 11 HG3 0.01 -0.03 0.09 -0.04 2.34 2.37 1swiC1 LEU 12 H 0.02 0.47 -0.08 -0.55 8.37 8.22 1swiC1 LEU 12 HA 0.03 0.05 0.40 -0.75 4.35 4.07 1swiC1 LEU 12 HB2 0.02 0.08 -0.10 -0.04 1.64 1.60 1swiC1 LEU 12 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 1swiC1 LEU 12 HG 0.01 0.05 -0.11 -0.04 1.64 1.55 1swiC1 LEU 12 HD13 0.01 0.00 -0.05 -0.04 0.93 0.85 1swiC1 LEU 12 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1swiC1 LEU 13 H 0.03 0.25 -0.58 -0.55 8.37 7.53 1swiC1 LEU 13 HA 0.05 0.08 0.64 -0.75 4.35 4.36 1swiC1 LEU 13 HB2 0.02 0.17 0.15 -0.04 1.64 1.94 1swiC1 LEU 13 HB3 0.01 -0.03 0.00 -0.04 1.64 1.59 1swiC1 LEU 13 HG 0.01 0.32 0.07 -0.04 1.64 2.00 1swiC1 LEU 13 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 1swiC1 LEU 13 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.77 1swiC1 SER 14 H 0.06 0.35 -0.07 -0.55 8.46 8.26 1swiC1 SER 14 HA 0.17 0.03 0.38 -0.75 4.49 4.31 1swiC1 SER 14 HB2 0.09 0.04 0.20 -0.04 3.95 4.24 1swiC1 SER 14 HB3 0.08 0.14 0.28 -0.04 3.93 4.39 1swiC1 LYS 15 H 0.09 0.29 -0.40 -0.55 8.42 7.85 1swiC1 LYS 15 HA 0.12 0.03 0.05 -0.75 4.32 3.77 1swiC1 LYS 15 HB2 0.04 0.04 -0.02 -0.04 1.87 1.89 1swiC1 LYS 15 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 1swiC1 LYS 15 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1swiC1 LYS 15 HG3 0.02 0.34 0.08 -0.04 1.46 1.86 1swiC1 LYS 15 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.53 1swiC1 LYS 15 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.58 1swiC1 LYS 15 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.88 1swiC1 LYS 15 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 1swiC1 ALA 16 H 0.09 0.36 -0.24 -0.55 8.40 8.07 1swiC1 ALA 16 HA 0.05 0.04 0.55 -0.75 4.34 4.23 1swiC1 ALA 16 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 1swiC1 TYR 17 H 0.22 0.65 -0.17 -0.55 8.29 8.44 1swiC1 TYR 17 HA -0.01 0.04 0.53 -0.75 4.56 4.36 1swiC1 TYR 17 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 1swiC1 TYR 17 HB3 -0.01 0.22 0.18 -0.04 2.98 3.32 1swiC1 TYR 17 HD2 -0.17 0.04 0.03 -0.04 7.15 7.01 1swiC1 TYR 17 HE2 -0.20 -0.01 -0.02 -0.04 6.85 6.59 1swiC1 HIS 18 H 0.23 0.47 -0.06 -0.55 8.41 8.51 1swiC1 HIS 18 HA -0.31 0.03 0.40 -0.75 4.63 4.00 1swiC1 HIS 18 HB2 -0.02 0.10 0.08 -0.04 3.26 3.38 1swiC1 HIS 18 HB3 -0.06 -0.04 0.05 -0.04 3.20 3.11 1swiC1 HIS 18 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 1swiC1 HIS 18 HE1 0.13 -0.03 0.02 -0.04 7.75 7.82 1swiC1 LEU 19 H 0.06 0.39 -0.44 -0.55 8.37 7.83 1swiC1 LEU 19 HA 0.01 0.00 0.42 -0.75 4.35 4.02 1swiC1 LEU 19 HB2 0.03 0.07 0.21 -0.04 1.64 1.91 1swiC1 LEU 19 HB3 0.01 -0.06 0.18 -0.04 1.64 1.72 1swiC1 LEU 19 HG 0.03 0.23 0.06 -0.04 1.64 1.93 1swiC1 LEU 19 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1swiC1 LEU 19 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1swiC1 GLU 20 H -0.09 0.40 -0.65 -0.55 8.60 7.72 1swiC1 GLU 20 HA -0.02 0.33 1.49 -0.75 4.29 5.33 1swiC1 GLU 20 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 1swiC1 GLU 20 HB3 -0.01 -0.05 0.20 -0.04 1.99 2.09 1swiC1 GLU 20 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.20 1swiC1 GLU 20 HG3 0.00 0.10 -0.33 -0.04 2.34 2.08 1swiC1 ASN 21 H -0.17 0.27 0.05 -0.55 8.53 8.14 1swiC1 ASN 21 HA -0.12 0.10 0.36 -0.75 4.76 4.35 1swiC1 ASN 21 HB2 -0.29 0.06 0.16 -0.04 2.88 2.77 1swiC1 ASN 21 HB3 -0.19 -0.02 0.18 -0.04 2.79 2.71 1swiC1 ASN 21 HD21 -0.77 -0.02 -0.02 -0.04 7.03 6.18 1swiC1 ASN 21 HD22 -0.48 -0.02 0.01 -0.04 7.74 7.20 1swiC1 GLU 22 H -0.05 -0.11 -0.99 -0.55 8.60 6.90 1swiC1 GLU 22 HA -0.03 0.18 0.93 -0.75 4.29 4.61 1swiC1 GLU 22 HB2 -0.02 0.17 0.07 -0.04 2.09 2.27 1swiC1 GLU 22 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1swiC1 GLU 22 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1swiC1 GLU 22 HG3 -0.03 0.06 -0.26 -0.04 2.34 2.08 1swiC1 VAL 23 H -0.02 0.20 -0.18 -0.55 8.24 7.69 1swiC1 VAL 23 HA -0.01 0.06 0.37 -0.75 4.13 3.80 1swiC1 VAL 23 HB -0.01 0.16 0.19 -0.04 2.12 2.42 1swiC1 VAL 23 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.99 1swiC1 VAL 23 HG23 -0.00 -0.00 0.09 -0.04 0.95 0.99 1swiC1 ALA 24 H -0.03 0.17 -0.52 -0.55 8.40 7.48 1swiC1 ALA 24 HA -0.01 0.16 0.77 -0.75 4.34 4.51 1swiC1 ALA 24 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1swiC1 ARG 25 H -0.02 0.26 -0.58 -0.55 8.46 7.57 1swiC1 ARG 25 HA -0.02 0.13 0.66 -0.75 4.34 4.37 1swiC1 ARG 25 HB2 -0.02 0.01 0.24 -0.04 1.90 2.09 1swiC1 ARG 25 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.80 1swiC1 ARG 25 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.64 1swiC1 ARG 25 HG3 -0.02 0.04 -0.01 -0.04 1.67 1.63 1swiC1 ARG 25 HD2 -0.02 -0.03 0.05 -0.04 3.22 3.18 1swiC1 ARG 25 HD3 -0.02 0.13 0.12 -0.04 3.22 3.41 1swiC1 LEU 26 H -0.01 0.35 0.10 -0.55 8.37 8.26 1swiC1 LEU 26 HA -0.01 0.02 0.32 -0.75 4.35 3.93 1swiC1 LEU 26 HB2 -0.01 0.03 0.17 -0.04 1.64 1.78 1swiC1 LEU 26 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1swiC1 LEU 26 HG -0.01 0.09 0.11 -0.04 1.64 1.79 1swiC1 LEU 26 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1swiC1 LEU 26 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.86 1swiC1 LYS 27 H -0.01 0.30 -0.22 -0.55 8.42 7.94 1swiC1 LYS 27 HA -0.00 -0.05 0.26 -0.75 4.32 3.77 1swiC1 LYS 27 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.88 1swiC1 LYS 27 HB3 -0.01 0.17 0.11 -0.04 1.79 2.02 1swiC1 LYS 27 HG2 -0.01 0.07 -0.32 -0.04 1.46 1.17 1swiC1 LYS 27 HG3 -0.00 -0.05 -0.08 -0.04 1.46 1.29 1swiC1 LYS 27 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1swiC1 LYS 27 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1swiC1 LYS 27 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1swiC1 LYS 27 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1swiC1 LYS 28 H -0.01 0.26 -0.53 -0.55 8.42 7.58 1swiC1 LYS 28 HA -0.00 -0.01 0.50 -0.75 4.32 4.05 1swiC1 LYS 28 HB2 -0.01 0.10 0.22 -0.04 1.87 2.14 1swiC1 LYS 28 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 1swiC1 LYS 28 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 1swiC1 LYS 28 HG3 -0.01 0.07 0.04 -0.04 1.46 1.52 1swiC1 LYS 28 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1swiC1 LYS 28 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 1swiC1 LYS 28 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 1swiC1 LYS 28 HE3 -0.01 0.06 0.03 -0.04 2.99 3.04 1swiC1 LEU 29 H -0.01 0.38 0.08 -0.55 8.37 8.28 1swiC1 LEU 29 HA -0.00 -0.04 0.30 -0.75 4.35 3.84 1swiC1 LEU 29 HB2 -0.00 -0.03 -0.13 -0.04 1.64 1.43 1swiC1 LEU 29 HB3 -0.00 -0.07 -0.01 -0.04 1.64 1.52 1swiC1 LEU 29 HG -0.01 0.01 -0.28 -0.04 1.64 1.33 1swiC1 LEU 29 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 1swiC1 LEU 29 HD23 -0.01 -0.04 0.03 -0.04 0.89 0.83 1swiC1 VAL 30 H -0.00 0.80 -0.23 -0.55 8.24 8.26 1swiC1 VAL 30 HA -0.00 0.02 0.34 -0.75 4.13 3.74 1swiC1 VAL 30 HB -0.00 -0.05 0.02 -0.04 2.12 2.04 1swiC1 VAL 30 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 1swiC1 VAL 30 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86