============================================================================= 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 18 0.840 10.356 40.866 5.463 -99.200 -91.000 HIS 19 0.900 14.452 43.568 4.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1fA1 MET 0 HA 0.00 -0.11 0.22 -0.75 4.52 3.88 2b1fA1 MET 0 HB2 0.00 0.01 0.03 -0.04 2.15 2.16 2b1fA1 MET 0 HB3 0.00 -0.00 0.03 -0.04 2.03 2.02 2b1fA1 MET 0 HG2 0.00 0.04 -0.38 -0.04 2.63 2.24 2b1fA1 MET 0 HG3 0.00 -0.06 -0.04 -0.04 2.56 2.42 2b1fA1 MET 0 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 2b1fA1 LYS 1 H 0.00 0.07 0.12 -0.55 8.42 8.06 2b1fA1 LYS 1 HA 0.00 0.22 0.79 -0.75 4.32 4.58 2b1fA1 LYS 1 HB2 -0.00 -0.09 0.15 -0.04 1.87 1.88 2b1fA1 LYS 1 HB3 -0.00 -0.09 0.14 -0.04 1.79 1.79 2b1fA1 LYS 1 HG2 -0.00 0.08 0.05 -0.04 1.46 1.55 2b1fA1 LYS 1 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 2b1fA1 LYS 1 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2b1fA1 LYS 1 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2b1fA1 LYS 1 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2b1fA1 LYS 1 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 2b1fA1 VAL 2 H -0.00 0.23 0.18 -0.55 8.24 8.11 2b1fA1 VAL 2 HA 0.00 0.14 0.48 -0.75 4.13 3.99 2b1fA1 VAL 2 HB 0.00 0.03 0.09 -0.04 2.12 2.19 2b1fA1 VAL 2 HG13 0.00 0.04 0.08 -0.04 0.97 1.04 2b1fA1 VAL 2 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2b1fA1 LYS 3 H -0.00 0.11 -0.14 -0.55 8.42 7.83 2b1fA1 LYS 3 HA -0.00 0.09 0.38 -0.75 4.32 4.03 2b1fA1 LYS 3 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 2b1fA1 LYS 3 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.76 2b1fA1 LYS 3 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 2b1fA1 LYS 3 HG3 -0.00 0.01 -0.18 -0.04 1.46 1.25 2b1fA1 LYS 3 HD2 -0.00 -0.07 0.08 -0.04 1.69 1.66 2b1fA1 LYS 3 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 2b1fA1 LYS 3 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2b1fA1 LYS 3 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2b1fA1 GLN 4 H 0.00 0.17 -0.38 -0.55 8.47 7.71 2b1fA1 GLN 4 HA 0.00 0.08 0.41 -0.75 4.36 4.10 2b1fA1 GLN 4 HB2 0.00 0.13 0.15 -0.04 2.15 2.39 2b1fA1 GLN 4 HB3 0.00 0.05 0.05 -0.04 2.02 2.07 2b1fA1 GLN 4 HG2 0.00 0.05 0.03 -0.04 2.40 2.45 2b1fA1 GLN 4 HG3 -0.00 -0.10 0.05 -0.04 2.39 2.30 2b1fA1 GLN 4 HE21 0.00 0.06 0.03 -0.04 6.97 7.01 2b1fA1 GLN 4 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 2b1fA1 LEU 5 H 0.00 0.36 -0.17 -0.55 8.37 8.02 2b1fA1 LEU 5 HA 0.00 0.06 0.49 -0.75 4.35 4.15 2b1fA1 LEU 5 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 2b1fA1 LEU 5 HB3 0.00 0.08 0.17 -0.04 1.64 1.85 2b1fA1 LEU 5 HG 0.00 -0.02 -0.09 -0.04 1.64 1.49 2b1fA1 LEU 5 HD13 0.00 -0.01 0.05 -0.04 0.93 0.94 2b1fA1 LEU 5 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 2b1fA1 GLU 6 H 0.00 0.67 0.02 -0.55 8.60 8.75 2b1fA1 GLU 6 HA 0.00 0.02 0.40 -0.75 4.29 3.96 2b1fA1 GLU 6 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 2b1fA1 GLU 6 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.95 2b1fA1 GLU 6 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 2b1fA1 GLU 6 HG3 -0.00 0.14 0.05 -0.04 2.34 2.49 2b1fA1 ASP 7 H -0.00 0.56 -0.28 -0.55 8.40 8.13 2b1fA1 ASP 7 HA -0.00 0.02 0.47 -0.75 4.63 4.36 2b1fA1 ASP 7 HB2 0.00 0.11 0.18 -0.04 2.71 2.95 2b1fA1 ASP 7 HB3 0.00 -0.03 0.02 -0.04 2.70 2.64 2b1fA1 ALA 8 H 0.00 0.43 -0.21 -0.55 8.40 8.07 2b1fA1 ALA 8 HA 0.00 0.03 0.53 -0.75 4.34 4.15 2b1fA1 ALA 8 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2b1fA1 VAL 9 H 0.00 0.56 -0.06 -0.55 8.24 8.20 2b1fA1 VAL 9 HA 0.01 0.01 0.44 -0.75 4.13 3.83 2b1fA1 VAL 9 HB 0.00 0.10 0.19 -0.04 2.12 2.37 2b1fA1 VAL 9 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 2b1fA1 VAL 9 HG23 0.00 0.04 0.02 -0.04 0.95 0.98 2b1fA1 GLU 10 H 0.00 0.58 -0.15 -0.55 8.60 8.49 2b1fA1 GLU 10 HA -0.00 -0.01 0.40 -0.75 4.29 3.93 2b1fA1 GLU 10 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 2b1fA1 GLU 10 HB3 -0.00 0.10 0.14 -0.04 1.99 2.19 2b1fA1 GLU 10 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2b1fA1 GLU 10 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.31 2b1fA1 GLU 11 H 0.01 0.46 -0.24 -0.55 8.60 8.27 2b1fA1 GLU 11 HA 0.01 0.01 0.52 -0.75 4.29 4.08 2b1fA1 GLU 11 HB2 0.01 0.19 0.22 -0.04 2.09 2.47 2b1fA1 GLU 11 HB3 0.02 -0.06 0.04 -0.04 1.99 1.94 2b1fA1 GLU 11 HG2 0.01 0.06 0.12 -0.04 2.34 2.48 2b1fA1 GLU 11 HG3 0.01 -0.01 0.07 -0.04 2.34 2.36 2b1fA1 LEU 12 H 0.01 0.51 -0.11 -0.55 8.37 8.24 2b1fA1 LEU 12 HA 0.03 -0.00 0.53 -0.75 4.35 4.15 2b1fA1 LEU 12 HB2 0.01 0.16 0.20 -0.04 1.64 1.97 2b1fA1 LEU 12 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 2b1fA1 LEU 12 HG 0.01 0.20 0.08 -0.04 1.64 1.89 2b1fA1 LEU 12 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2b1fA1 LEU 12 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2b1fA1 LEU 13 H 0.01 0.62 -0.06 -0.55 8.37 8.40 2b1fA1 LEU 13 HA 0.03 0.01 0.59 -0.75 4.35 4.23 2b1fA1 LEU 13 HB2 0.00 0.10 0.16 -0.04 1.64 1.86 2b1fA1 LEU 13 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 2b1fA1 LEU 13 HG 0.01 0.18 0.06 -0.04 1.64 1.85 2b1fA1 LEU 13 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2b1fA1 LEU 13 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 2b1fA1 SER 14 H 0.02 0.56 -0.17 -0.55 8.46 8.32 2b1fA1 SER 14 HA -0.02 0.01 0.54 -0.75 4.49 4.26 2b1fA1 SER 14 HB2 0.04 0.17 0.25 -0.04 3.95 4.37 2b1fA1 SER 14 HB3 0.09 -0.06 0.05 -0.04 3.93 3.97 2b1fA1 ALA 15 H 0.07 0.57 -0.01 -0.55 8.40 8.48 2b1fA1 ALA 15 HA 0.15 -0.00 0.51 -0.75 4.34 4.25 2b1fA1 ALA 15 HB3 0.05 0.03 0.15 -0.04 1.41 1.60 2b1fA1 ASN 16 H 0.06 0.60 -0.14 -0.55 8.53 8.51 2b1fA1 ASN 16 HA 0.04 -0.02 0.44 -0.75 4.76 4.47 2b1fA1 ASN 16 HB2 0.04 0.16 0.17 -0.04 2.88 3.21 2b1fA1 ASN 16 HB3 0.04 0.05 0.05 -0.04 2.79 2.89 2b1fA1 ASN 16 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 2b1fA1 ASN 16 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2b1fA1 TYR 17 H 0.13 0.61 -0.14 -0.55 8.29 8.34 2b1fA1 TYR 17 HA -0.07 -0.01 0.52 -0.75 4.56 4.25 2b1fA1 TYR 17 HB2 -0.11 0.04 0.17 -0.04 3.06 3.12 2b1fA1 TYR 17 HB3 -0.23 0.19 0.26 -0.04 2.98 3.16 2b1fA1 TYR 17 HD2 -0.61 0.02 -0.05 -0.04 7.15 6.46 2b1fA1 TYR 17 HE2 -0.14 -0.01 -0.02 -0.04 6.85 6.63 2b1fA1 HIS 18 H 0.14 0.51 -0.09 -0.55 8.41 8.43 2b1fA1 HIS 18 HA -0.01 0.01 0.45 -0.75 4.63 4.34 2b1fA1 HIS 18 HB2 0.08 0.13 0.19 -0.04 3.26 3.62 2b1fA1 HIS 18 HB3 0.05 -0.05 0.05 -0.04 3.20 3.21 2b1fA1 HIS 18 HD2 0.10 0.12 -0.02 -0.04 6.97 7.13 2b1fA1 HIS 18 HE1 0.15 -0.01 -0.00 -0.04 7.75 7.84 2b1fA1 LEU 19 H 0.10 0.58 -0.04 -0.55 8.37 8.46 2b1fA1 LEU 19 HA 0.04 -0.00 0.50 -0.75 4.35 4.14 2b1fA1 LEU 19 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 2b1fA1 LEU 19 HB3 0.03 0.05 0.18 -0.04 1.64 1.86 2b1fA1 LEU 19 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 2b1fA1 LEU 19 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 2b1fA1 LEU 19 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2b1fA1 GLU 20 H -0.02 0.77 -0.05 -0.55 8.60 8.76 2b1fA1 GLU 20 HA -0.03 -0.02 0.50 -0.75 4.29 3.98 2b1fA1 GLU 20 HB2 -0.12 0.11 0.13 -0.04 2.09 2.16 2b1fA1 GLU 20 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.87 2b1fA1 GLU 20 HG2 -0.02 -0.09 0.06 -0.04 2.34 2.25 2b1fA1 GLU 20 HG3 -0.02 0.37 0.16 -0.04 2.34 2.82 2b1fA1 ASN 21 H -0.15 0.52 -0.20 -0.55 8.53 8.16 2b1fA1 ASN 21 HA -0.12 0.00 0.49 -0.75 4.76 4.38 2b1fA1 ASN 21 HB2 -0.09 0.13 0.21 -0.04 2.88 3.09 2b1fA1 ASN 21 HB3 -0.08 -0.06 0.04 -0.04 2.79 2.65 2b1fA1 ASN 21 HD21 -0.92 -0.05 -0.03 -0.04 7.03 5.99 2b1fA1 ASN 21 HD22 -0.20 -0.03 -0.00 -0.04 7.74 7.47 2b1fA1 ALA 22 H -0.01 0.57 -0.06 -0.55 8.40 8.34 2b1fA1 ALA 22 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 2b1fA1 ALA 22 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 2b1fA1 VAL 23 H -0.02 0.55 -0.12 -0.55 8.24 8.11 2b1fA1 VAL 23 HA -0.01 0.00 0.41 -0.75 4.13 3.78 2b1fA1 VAL 23 HB -0.02 0.09 0.20 -0.04 2.12 2.35 2b1fA1 VAL 23 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2b1fA1 VAL 23 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 2b1fA1 ALA 24 H -0.03 0.66 -0.06 -0.55 8.40 8.42 2b1fA1 ALA 24 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 2b1fA1 ALA 24 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 2b1fA1 ARG 25 H -0.02 0.55 -0.20 -0.55 8.46 8.23 2b1fA1 ARG 25 HA -0.01 0.00 0.44 -0.75 4.34 4.02 2b1fA1 ARG 25 HB2 -0.01 0.12 0.14 -0.04 1.90 2.10 2b1fA1 ARG 25 HB3 -0.01 0.07 0.14 -0.04 1.80 1.95 2b1fA1 ARG 25 HG2 -0.01 -0.04 -0.03 -0.04 1.67 1.55 2b1fA1 ARG 25 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2b1fA1 ARG 25 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 2b1fA1 ARG 25 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2b1fA1 LEU 26 H -0.01 0.64 -0.00 -0.55 8.37 8.45 2b1fA1 LEU 26 HA -0.00 -0.00 0.49 -0.75 4.35 4.08 2b1fA1 LEU 26 HB2 -0.01 0.10 0.16 -0.04 1.64 1.85 2b1fA1 LEU 26 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 2b1fA1 LEU 26 HG -0.00 0.24 0.13 -0.04 1.64 1.96 2b1fA1 LEU 26 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2b1fA1 LEU 26 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2b1fA1 LYS 27 H -0.01 0.68 -0.13 -0.55 8.42 8.41 2b1fA1 LYS 27 HA -0.01 -0.00 0.50 -0.75 4.32 4.06 2b1fA1 LYS 27 HB2 -0.01 0.15 0.17 -0.04 1.87 2.14 2b1fA1 LYS 27 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 2b1fA1 LYS 27 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.40 2b1fA1 LYS 27 HG3 -0.01 0.08 0.03 -0.04 1.46 1.53 2b1fA1 LYS 27 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 2b1fA1 LYS 27 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2b1fA1 LYS 27 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2b1fA1 LYS 27 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2b1fA1 LYS 28 H -0.01 0.46 -0.19 -0.55 8.42 8.13 2b1fA1 LYS 28 HA -0.01 0.02 0.48 -0.75 4.32 4.05 2b1fA1 LYS 28 HB2 -0.01 0.16 0.18 -0.04 1.87 2.17 2b1fA1 LYS 28 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 2b1fA1 LYS 28 HG2 -0.01 0.31 0.12 -0.04 1.46 1.84 2b1fA1 LYS 28 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.37 2b1fA1 LYS 28 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 2b1fA1 LYS 28 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2b1fA1 LYS 28 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 2b1fA1 LYS 28 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2b1fA1 LEU 29 H -0.01 0.41 -0.08 -0.55 8.37 8.15 2b1fA1 LEU 29 HA -0.00 0.04 0.54 -0.75 4.35 4.17 2b1fA1 LEU 29 HB2 -0.00 0.06 0.15 -0.04 1.64 1.81 2b1fA1 LEU 29 HB3 -0.00 -0.05 0.07 -0.04 1.64 1.62 2b1fA1 LEU 29 HG -0.00 0.32 0.09 -0.04 1.64 2.00 2b1fA1 LEU 29 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2b1fA1 LEU 29 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 2b1fA1 VAL 30 H -0.00 0.56 -0.12 -0.55 8.24 8.13 2b1fA1 VAL 30 HA -0.00 -0.02 0.44 -0.75 4.13 3.79 2b1fA1 VAL 30 HB -0.00 0.15 0.15 -0.04 2.12 2.38 2b1fA1 VAL 30 HG13 -0.00 -0.03 -0.11 -0.04 0.97 0.79 2b1fA1 VAL 30 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 2b1fA1 GLY 31 H -0.00 0.26 -0.55 -0.55 8.43 7.59 2b1fA1 GLY 31 HA2 -0.00 -0.01 0.12 -0.51 4.01 3.61 2b1fA1 GLY 31 HA3 -0.00 0.03 0.17 -0.51 4.01 3.70