============================================================================= 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 -9.631 -6.173 42.971 -99.200 -91.000 HIS 18 0.900 -3.275 -1.914 37.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swiB1 ARG 1 HA 0.00 0.02 0.22 -0.75 4.34 3.82 1swiB1 ARG 1 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1swiB1 ARG 1 HB3 -0.00 0.03 -0.08 -0.04 1.80 1.70 1swiB1 ARG 1 HG2 0.00 -0.02 0.05 -0.04 1.67 1.67 1swiB1 ARG 1 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1swiB1 ARG 1 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 1swiB1 ARG 1 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.15 1swiB1 MET 2 H -0.00 0.19 0.11 -0.55 8.47 8.23 1swiB1 MET 2 HA -0.00 0.14 0.49 -0.75 4.52 4.39 1swiB1 MET 2 HB2 -0.00 0.01 0.14 -0.04 2.15 2.26 1swiB1 MET 2 HB3 -0.00 0.03 -0.06 -0.04 2.03 1.95 1swiB1 MET 2 HG2 -0.00 0.04 0.00 -0.04 2.63 2.63 1swiB1 MET 2 HG3 -0.00 0.01 0.01 -0.04 2.56 2.54 1swiB1 MET 2 HE3 -0.00 0.00 -0.08 -0.04 2.10 1.98 1swiB1 LYS 3 H -0.00 0.18 0.02 -0.55 8.42 8.06 1swiB1 LYS 3 HA -0.00 0.10 0.28 -0.75 4.32 3.94 1swiB1 LYS 3 HB2 -0.00 0.03 0.13 -0.04 1.87 1.98 1swiB1 LYS 3 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 1swiB1 LYS 3 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.40 1swiB1 LYS 3 HG3 -0.00 0.00 0.03 -0.04 1.46 1.46 1swiB1 LYS 3 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1swiB1 LYS 3 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1swiB1 LYS 3 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1swiB1 LYS 3 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1swiB1 GLN 4 H -0.00 0.15 -0.38 -0.55 8.47 7.70 1swiB1 GLN 4 HA 0.00 -0.00 0.33 -0.75 4.36 3.94 1swiB1 GLN 4 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 1swiB1 GLN 4 HB3 0.00 0.07 0.01 -0.04 2.02 2.06 1swiB1 GLN 4 HG2 0.00 -0.03 -0.37 -0.04 2.40 1.96 1swiB1 GLN 4 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.31 1swiB1 GLN 4 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 1swiB1 GLN 4 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 1swiB1 LEU 5 H 0.00 0.43 -0.15 -0.55 8.37 8.11 1swiB1 LEU 5 HA 0.00 -0.03 0.41 -0.75 4.35 3.98 1swiB1 LEU 5 HB2 0.00 0.11 0.20 -0.04 1.64 1.91 1swiB1 LEU 5 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.66 1swiB1 LEU 5 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 1swiB1 LEU 5 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1swiB1 LEU 5 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 1swiB1 GLU 6 H -0.00 0.61 -0.37 -0.55 8.60 8.30 1swiB1 GLU 6 HA -0.00 0.07 0.89 -0.75 4.29 4.49 1swiB1 GLU 6 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 1swiB1 GLU 6 HB3 -0.00 -0.04 0.09 -0.04 1.99 1.99 1swiB1 GLU 6 HG2 -0.00 -0.05 -0.13 -0.04 2.34 2.11 1swiB1 GLU 6 HG3 -0.00 0.50 -0.04 -0.04 2.34 2.76 1swiB1 ASP 7 H 0.00 0.44 -0.01 -0.55 8.40 8.29 1swiB1 ASP 7 HA 0.00 0.05 0.56 -0.75 4.63 4.49 1swiB1 ASP 7 HB2 0.00 0.13 0.29 -0.04 2.71 3.09 1swiB1 ASP 7 HB3 0.00 -0.02 0.09 -0.04 2.70 2.73 1swiB1 LYS 8 H 0.00 0.46 0.14 -0.55 8.42 8.47 1swiB1 LYS 8 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 1swiB1 LYS 8 HB2 0.00 0.26 0.17 -0.04 1.87 2.26 1swiB1 LYS 8 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 1swiB1 LYS 8 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1swiB1 LYS 8 HG3 0.00 0.00 -0.03 -0.04 1.46 1.40 1swiB1 LYS 8 HD2 0.01 -0.07 0.10 -0.04 1.69 1.68 1swiB1 LYS 8 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1swiB1 LYS 8 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1swiB1 LYS 8 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1swiB1 VAL 9 H 0.00 0.42 -0.18 -0.55 8.24 7.93 1swiB1 VAL 9 HA 0.00 0.01 0.49 -0.75 4.13 3.87 1swiB1 VAL 9 HB -0.00 0.17 0.23 -0.04 2.12 2.48 1swiB1 VAL 9 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 1swiB1 VAL 9 HG23 0.00 -0.02 0.08 -0.04 0.95 0.97 1swiB1 GLU 10 H -0.00 0.43 -0.37 -0.55 8.60 8.12 1swiB1 GLU 10 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1swiB1 GLU 10 HB2 -0.01 0.16 0.20 -0.04 2.09 2.40 1swiB1 GLU 10 HB3 -0.00 0.01 0.16 -0.04 1.99 2.12 1swiB1 GLU 10 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1swiB1 GLU 10 HG3 -0.01 -0.06 -0.06 -0.04 2.34 2.17 1swiB1 GLU 11 H 0.01 0.54 0.01 -0.55 8.60 8.61 1swiB1 GLU 11 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1swiB1 GLU 11 HB2 0.01 -0.03 0.07 -0.04 2.09 2.11 1swiB1 GLU 11 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1swiB1 GLU 11 HG2 0.01 0.24 0.19 -0.04 2.34 2.74 1swiB1 GLU 11 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1swiB1 LEU 12 H 0.01 0.61 -0.08 -0.55 8.37 8.37 1swiB1 LEU 12 HA 0.03 -0.10 0.36 -0.75 4.35 3.88 1swiB1 LEU 12 HB2 0.01 0.22 0.07 -0.04 1.64 1.90 1swiB1 LEU 12 HB3 0.01 -0.07 0.06 -0.04 1.64 1.60 1swiB1 LEU 12 HG 0.01 0.29 0.13 -0.04 1.64 2.02 1swiB1 LEU 12 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1swiB1 LEU 12 HD23 0.01 -0.03 0.04 -0.04 0.89 0.87 1swiB1 LEU 13 H 0.01 0.52 -0.62 -0.55 8.37 7.73 1swiB1 LEU 13 HA 0.01 0.06 0.88 -0.75 4.35 4.55 1swiB1 LEU 13 HB2 -0.01 0.15 0.18 -0.04 1.64 1.92 1swiB1 LEU 13 HB3 -0.03 0.02 0.12 -0.04 1.64 1.71 1swiB1 LEU 13 HG -0.02 -0.06 0.15 -0.04 1.64 1.66 1swiB1 LEU 13 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1swiB1 LEU 13 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.79 1swiB1 SER 14 H 0.03 0.67 0.00 -0.55 8.46 8.61 1swiB1 SER 14 HA 0.10 0.11 0.85 -0.75 4.49 4.80 1swiB1 SER 14 HB2 0.08 -0.06 0.11 -0.04 3.95 4.04 1swiB1 SER 14 HB3 0.03 0.04 0.11 -0.04 3.93 4.07 1swiB1 LYS 15 H 0.07 0.38 0.06 -0.55 8.42 8.37 1swiB1 LYS 15 HA 0.14 0.06 0.50 -0.75 4.32 4.26 1swiB1 LYS 15 HB2 0.05 -0.08 0.16 -0.04 1.87 1.96 1swiB1 LYS 15 HB3 0.06 0.01 -0.02 -0.04 1.79 1.80 1swiB1 LYS 15 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 1swiB1 LYS 15 HG3 0.05 0.06 -0.05 -0.04 1.46 1.47 1swiB1 LYS 15 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1swiB1 LYS 15 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 1swiB1 LYS 15 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 1swiB1 LYS 15 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 1swiB1 ALA 16 H 0.06 0.31 -0.06 -0.55 8.40 8.17 1swiB1 ALA 16 HA 0.04 -0.02 0.31 -0.75 4.34 3.91 1swiB1 ALA 16 HB3 0.05 0.06 0.09 -0.04 1.41 1.57 1swiB1 TYR 17 H 0.21 0.35 -0.41 -0.55 8.29 7.89 1swiB1 TYR 17 HA 0.01 0.01 0.53 -0.75 4.56 4.36 1swiB1 TYR 17 HB2 0.02 0.20 0.20 -0.04 3.06 3.44 1swiB1 TYR 17 HB3 0.04 0.15 0.15 -0.04 2.98 3.28 1swiB1 TYR 17 HD2 0.02 0.01 0.05 -0.04 7.15 7.20 1swiB1 TYR 17 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 1swiB1 HIS 18 H 0.20 0.54 -0.04 -0.55 8.41 8.56 1swiB1 HIS 18 HA -0.12 -0.01 0.48 -0.75 4.63 4.22 1swiB1 HIS 18 HB2 -0.01 -0.03 0.16 -0.04 3.26 3.35 1swiB1 HIS 18 HB3 0.02 0.16 0.28 -0.04 3.20 3.62 1swiB1 HIS 18 HD2 -0.04 -0.05 0.11 -0.04 6.97 6.94 1swiB1 HIS 18 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 1swiB1 LEU 19 H -0.06 0.45 -0.27 -0.55 8.37 7.94 1swiB1 LEU 19 HA -0.32 0.02 0.40 -0.75 4.35 3.69 1swiB1 LEU 19 HB2 -0.05 0.18 0.02 -0.04 1.64 1.75 1swiB1 LEU 19 HB3 -0.08 -0.02 -0.07 -0.04 1.64 1.43 1swiB1 LEU 19 HG -0.11 0.02 -0.11 -0.04 1.64 1.41 1swiB1 LEU 19 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 1swiB1 LEU 19 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 1swiB1 GLU 20 H -0.03 0.30 -0.27 -0.55 8.60 8.05 1swiB1 GLU 20 HA -0.03 0.04 0.42 -0.75 4.29 3.97 1swiB1 GLU 20 HB2 0.02 0.09 0.21 -0.04 2.09 2.37 1swiB1 GLU 20 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1swiB1 GLU 20 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1swiB1 GLU 20 HG3 0.03 0.17 0.07 -0.04 2.34 2.57 1swiB1 ASN 21 H -0.12 0.45 -0.17 -0.55 8.53 8.14 1swiB1 ASN 21 HA -0.07 0.01 0.44 -0.75 4.76 4.38 1swiB1 ASN 21 HB2 -0.11 0.14 0.22 -0.04 2.88 3.09 1swiB1 ASN 21 HB3 -0.07 -0.04 0.12 -0.04 2.79 2.76 1swiB1 ASN 21 HD21 -0.12 0.00 0.02 -0.04 7.03 6.90 1swiB1 ASN 21 HD22 -0.07 -0.04 0.05 -0.04 7.74 7.63 1swiB1 GLU 22 H -0.10 0.43 0.02 -0.55 8.60 8.40 1swiB1 GLU 22 HA -0.05 -0.05 0.35 -0.75 4.29 3.78 1swiB1 GLU 22 HB2 -0.22 0.08 0.19 -0.04 2.09 2.10 1swiB1 GLU 22 HB3 -0.11 0.01 -0.12 -0.04 1.99 1.73 1swiB1 GLU 22 HG2 -0.38 0.00 0.00 -0.04 2.34 1.92 1swiB1 GLU 22 HG3 -0.09 -0.03 0.02 -0.04 2.34 2.20 1swiB1 VAL 23 H -0.06 0.52 -0.41 -0.55 8.24 7.74 1swiB1 VAL 23 HA -0.03 0.01 0.68 -0.75 4.13 4.03 1swiB1 VAL 23 HB -0.04 0.21 0.17 -0.04 2.12 2.42 1swiB1 VAL 23 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.93 1swiB1 VAL 23 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.86 1swiB1 ALA 24 H -0.03 0.99 0.18 -0.55 8.40 8.99 1swiB1 ALA 24 HA -0.02 0.11 0.78 -0.75 4.34 4.46 1swiB1 ALA 24 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 1swiB1 ARG 25 H -0.03 0.29 -0.03 -0.55 8.46 8.14 1swiB1 ARG 25 HA -0.01 0.04 0.41 -0.75 4.34 4.03 1swiB1 ARG 25 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 1swiB1 ARG 25 HB3 -0.02 0.06 0.05 -0.04 1.80 1.86 1swiB1 ARG 25 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.60 1swiB1 ARG 25 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1swiB1 ARG 25 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1swiB1 ARG 25 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 1swiB1 LEU 26 H -0.02 0.33 -0.32 -0.55 8.37 7.81 1swiB1 LEU 26 HA -0.01 0.04 0.19 -0.75 4.35 3.81 1swiB1 LEU 26 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1swiB1 LEU 26 HB3 -0.01 0.00 -0.13 -0.04 1.64 1.46 1swiB1 LEU 26 HG -0.03 0.20 0.08 -0.04 1.64 1.85 1swiB1 LEU 26 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 1swiB1 LEU 26 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1swiB1 LYS 27 H -0.01 0.15 -0.60 -0.55 8.42 7.39 1swiB1 LYS 27 HA -0.01 -0.01 0.28 -0.75 4.32 3.83 1swiB1 LYS 27 HB2 -0.01 0.01 0.36 -0.04 1.87 2.19 1swiB1 LYS 27 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.71 1swiB1 LYS 27 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.44 1swiB1 LYS 27 HG3 -0.01 0.12 0.18 -0.04 1.46 1.71 1swiB1 LYS 27 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.63 1swiB1 LYS 27 HD3 -0.01 -0.07 0.05 -0.04 1.68 1.61 1swiB1 LYS 27 HE2 -0.01 0.26 -0.12 -0.04 2.99 3.08 1swiB1 LYS 27 HE3 -0.01 -0.10 0.11 -0.04 2.99 2.94 1swiB1 LYS 28 H -0.01 0.41 -0.50 -0.55 8.42 7.76 1swiB1 LYS 28 HA -0.01 0.07 0.66 -0.75 4.32 4.29 1swiB1 LYS 28 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.82 1swiB1 LYS 28 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1swiB1 LYS 28 HG2 -0.01 0.33 0.25 -0.04 1.46 1.99 1swiB1 LYS 28 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1swiB1 LYS 28 HD2 -0.01 -0.00 -0.08 -0.04 1.69 1.56 1swiB1 LYS 28 HD3 -0.01 -0.14 0.00 -0.04 1.68 1.49 1swiB1 LYS 28 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1swiB1 LYS 28 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1swiB1 LEU 29 H -0.01 0.55 0.01 -0.55 8.37 8.38 1swiB1 LEU 29 HA -0.00 0.01 0.44 -0.75 4.35 4.04 1swiB1 LEU 29 HB2 -0.01 0.08 0.12 -0.04 1.64 1.79 1swiB1 LEU 29 HB3 -0.00 -0.07 0.19 -0.04 1.64 1.72 1swiB1 LEU 29 HG -0.01 0.30 0.08 -0.04 1.64 1.97 1swiB1 LEU 29 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.86 1swiB1 LEU 29 HD23 -0.00 -0.06 -0.06 -0.04 0.89 0.72 1swiB1 VAL 30 H -0.01 0.15 -1.65 -0.55 8.24 6.19 1swiB1 VAL 30 HA -0.00 0.02 0.21 -0.75 4.13 3.60 1swiB1 VAL 30 HB -0.01 0.06 -0.10 -0.04 2.12 2.04 1swiB1 VAL 30 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.92 1swiB1 VAL 30 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.65