============================================================================= 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 -15.620 2.170 -3.221 -99.200 -91.000 HIS 19 0.900 -12.676 5.630 -5.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r2vG1 MET 1 HA 0.00 0.03 0.15 -0.75 4.52 3.95 2r2vG1 MET 1 HB2 0.00 -0.14 -0.14 -0.04 2.15 1.82 2r2vG1 MET 1 HB3 0.00 0.00 -0.19 -0.04 2.03 1.80 2r2vG1 MET 1 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2r2vG1 MET 1 HG3 0.00 0.04 0.01 -0.04 2.56 2.57 2r2vG1 MET 1 HE3 -0.00 -0.03 0.03 -0.04 2.10 2.06 2r2vG1 LYS 2 H 0.00 0.21 0.07 -0.55 8.42 8.15 2r2vG1 LYS 2 HA -0.00 0.01 0.41 -0.75 4.32 3.99 2r2vG1 LYS 2 HB2 0.00 0.34 0.55 -0.04 1.87 2.72 2r2vG1 LYS 2 HB3 0.00 -0.24 0.24 -0.04 1.79 1.75 2r2vG1 LYS 2 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 2r2vG1 LYS 2 HG3 -0.00 -0.01 0.12 -0.04 1.46 1.52 2r2vG1 LYS 2 HD2 0.00 0.00 -0.11 -0.04 1.69 1.54 2r2vG1 LYS 2 HD3 0.00 0.05 -0.06 -0.04 1.68 1.64 2r2vG1 LYS 2 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2r2vG1 LYS 2 HE3 0.00 -0.02 0.02 -0.04 2.99 2.96 2r2vG1 LEU 3 H -0.00 0.20 0.10 -0.55 8.37 8.12 2r2vG1 LEU 3 HA -0.00 0.10 0.32 -0.75 4.35 4.01 2r2vG1 LEU 3 HB2 -0.00 -0.00 0.12 -0.04 1.64 1.71 2r2vG1 LEU 3 HB3 -0.00 0.04 0.03 -0.04 1.64 1.67 2r2vG1 LEU 3 HG -0.00 -0.01 0.08 -0.04 1.64 1.67 2r2vG1 LEU 3 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2r2vG1 LEU 3 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2r2vG1 LYS 4 H -0.00 0.08 -0.26 -0.55 8.42 7.68 2r2vG1 LYS 4 HA -0.00 0.10 0.54 -0.75 4.32 4.20 2r2vG1 LYS 4 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 2r2vG1 LYS 4 HB3 -0.00 0.06 -0.02 -0.04 1.79 1.79 2r2vG1 LYS 4 HG2 -0.00 0.04 0.03 -0.04 1.46 1.48 2r2vG1 LYS 4 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 2r2vG1 LYS 4 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 2r2vG1 LYS 4 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2r2vG1 LYS 4 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2r2vG1 LYS 4 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2r2vG1 GLN 5 H -0.00 0.21 -0.17 -0.55 8.47 7.96 2r2vG1 GLN 5 HA 0.00 0.03 0.55 -0.75 4.36 4.19 2r2vG1 GLN 5 HB2 0.00 0.23 0.27 -0.04 2.15 2.61 2r2vG1 GLN 5 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2r2vG1 GLN 5 HG2 0.00 -0.02 0.08 -0.04 2.40 2.41 2r2vG1 GLN 5 HG3 0.00 -0.08 0.07 -0.04 2.39 2.34 2r2vG1 GLN 5 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2r2vG1 GLN 5 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 2r2vG1 VAL 6 H 0.00 0.42 -0.13 -0.55 8.24 7.98 2r2vG1 VAL 6 HA 0.00 0.05 0.50 -0.75 4.13 3.93 2r2vG1 VAL 6 HB -0.00 0.06 0.13 -0.04 2.12 2.27 2r2vG1 VAL 6 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2r2vG1 VAL 6 HG23 0.00 0.04 -0.06 -0.04 0.95 0.90 2r2vG1 ALA 7 H -0.00 0.62 -0.11 -0.55 8.40 8.36 2r2vG1 ALA 7 HA -0.00 0.00 0.41 -0.75 4.34 4.00 2r2vG1 ALA 7 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2r2vG1 ASP 8 H -0.00 0.54 -0.17 -0.55 8.40 8.23 2r2vG1 ASP 8 HA -0.00 -0.00 0.44 -0.75 4.63 4.31 2r2vG1 ASP 8 HB2 0.00 0.15 0.22 -0.04 2.71 3.04 2r2vG1 ASP 8 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 2r2vG1 LYS 9 H 0.00 0.48 -0.23 -0.55 8.42 8.12 2r2vG1 LYS 9 HA 0.01 0.01 0.51 -0.75 4.32 4.09 2r2vG1 LYS 9 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 2r2vG1 LYS 9 HB3 0.00 0.14 0.21 -0.04 1.79 2.11 2r2vG1 LYS 9 HG2 0.00 0.00 -0.00 -0.04 1.46 1.43 2r2vG1 LYS 9 HG3 0.01 -0.04 -0.22 -0.04 1.46 1.17 2r2vG1 LYS 9 HD2 0.01 -0.06 0.12 -0.04 1.69 1.72 2r2vG1 LYS 9 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2r2vG1 LYS 9 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2r2vG1 LYS 9 HE3 0.01 -0.05 0.00 -0.04 2.99 2.92 2r2vG1 LEU 10 H 0.00 0.65 -0.00 -0.55 8.37 8.47 2r2vG1 LEU 10 HA 0.00 -0.00 0.53 -0.75 4.35 4.12 2r2vG1 LEU 10 HB2 -0.00 0.10 0.15 -0.04 1.64 1.85 2r2vG1 LEU 10 HB3 -0.00 -0.05 0.05 -0.04 1.64 1.60 2r2vG1 LEU 10 HG 0.00 0.21 0.08 -0.04 1.64 1.89 2r2vG1 LEU 10 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2r2vG1 LEU 10 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2r2vG1 GLU 11 H -0.00 0.61 -0.16 -0.55 8.60 8.50 2r2vG1 GLU 11 HA -0.01 0.00 0.54 -0.75 4.29 4.07 2r2vG1 GLU 11 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 2r2vG1 GLU 11 HB3 -0.00 0.15 0.14 -0.04 1.99 2.24 2r2vG1 GLU 11 HG2 -0.01 -0.01 0.00 -0.04 2.34 2.28 2r2vG1 GLU 11 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.19 2r2vG1 GLU 12 H 0.01 0.48 -0.16 -0.55 8.60 8.38 2r2vG1 GLU 12 HA 0.02 0.00 0.47 -0.75 4.29 4.03 2r2vG1 GLU 12 HB2 0.01 0.06 0.17 -0.04 2.09 2.30 2r2vG1 GLU 12 HB3 0.01 0.16 0.23 -0.04 1.99 2.35 2r2vG1 GLU 12 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 2r2vG1 GLU 12 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 2r2vG1 VAL 13 H 0.01 0.56 -0.06 -0.55 8.24 8.21 2r2vG1 VAL 13 HA 0.03 0.01 0.51 -0.75 4.13 3.92 2r2vG1 VAL 13 HB 0.01 0.09 0.15 -0.04 2.12 2.33 2r2vG1 VAL 13 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 2r2vG1 VAL 13 HG23 0.01 0.07 0.05 -0.04 0.95 1.05 2r2vG1 ALA 14 H 0.01 0.67 -0.07 -0.55 8.40 8.45 2r2vG1 ALA 14 HA 0.01 -0.01 0.49 -0.75 4.34 4.07 2r2vG1 ALA 14 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 2r2vG1 SER 15 H 0.01 0.54 -0.23 -0.55 8.46 8.23 2r2vG1 SER 15 HA -0.04 -0.00 0.41 -0.75 4.49 4.11 2r2vG1 SER 15 HB2 0.05 0.14 0.20 -0.04 3.95 4.30 2r2vG1 SER 15 HB3 0.12 -0.05 0.03 -0.04 3.93 3.98 2r2vG1 LYS 16 H 0.07 0.56 -0.05 -0.55 8.42 8.45 2r2vG1 LYS 16 HA 0.17 -0.00 0.50 -0.75 4.32 4.23 2r2vG1 LYS 16 HB2 0.05 0.10 0.26 -0.04 1.87 2.24 2r2vG1 LYS 16 HB3 0.06 -0.05 0.05 -0.04 1.79 1.81 2r2vG1 LYS 16 HG2 0.07 -0.05 0.06 -0.04 1.46 1.50 2r2vG1 LYS 16 HG3 0.07 0.13 0.08 -0.04 1.46 1.70 2r2vG1 LYS 16 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.63 2r2vG1 LYS 16 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 2r2vG1 LYS 16 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 2r2vG1 LYS 16 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2r2vG1 LEU 17 H 0.06 0.72 -0.07 -0.55 8.37 8.53 2r2vG1 LEU 17 HA 0.04 -0.02 0.39 -0.75 4.35 4.01 2r2vG1 LEU 17 HB2 0.04 0.15 0.18 -0.04 1.64 1.97 2r2vG1 LEU 17 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 2r2vG1 LEU 17 HG 0.03 0.21 0.06 -0.04 1.64 1.90 2r2vG1 LEU 17 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 2r2vG1 LEU 17 HD23 0.02 -0.03 0.00 -0.04 0.89 0.85 2r2vG1 TYR 18 H 0.11 0.58 -0.16 -0.55 8.29 8.28 2r2vG1 TYR 18 HA -0.07 -0.01 0.52 -0.75 4.56 4.25 2r2vG1 TYR 18 HB2 -0.11 0.04 0.15 -0.04 3.06 3.10 2r2vG1 TYR 18 HB3 -0.26 0.22 0.24 -0.04 2.98 3.14 2r2vG1 TYR 18 HD2 -0.49 0.03 0.01 -0.04 7.15 6.67 2r2vG1 TYR 18 HE2 -0.11 -0.01 -0.01 -0.04 6.85 6.68 2r2vG1 HIS 19 H 0.02 0.56 -0.07 -0.55 8.41 8.37 2r2vG1 HIS 19 HA -0.18 0.01 0.55 -0.75 4.63 4.26 2r2vG1 HIS 19 HB2 0.03 0.13 0.19 -0.04 3.26 3.57 2r2vG1 HIS 19 HB3 -0.01 -0.05 0.06 -0.04 3.20 3.15 2r2vG1 HIS 19 HD2 0.10 0.02 -0.08 -0.04 6.97 6.97 2r2vG1 HIS 19 HE1 0.16 -0.02 0.00 -0.04 7.75 7.85 2r2vG1 ASN 20 H 0.07 0.65 -0.03 -0.55 8.53 8.67 2r2vG1 ASN 20 HA 0.02 0.01 0.54 -0.75 4.76 4.58 2r2vG1 ASN 20 HB2 0.02 0.14 0.17 -0.04 2.88 3.18 2r2vG1 ASN 20 HB3 0.01 -0.06 0.01 -0.04 2.79 2.72 2r2vG1 ASN 20 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.90 2r2vG1 ASN 20 HD22 0.03 -0.03 -0.08 -0.04 7.74 7.62 2r2vG1 ALA 21 H -0.03 0.53 -0.22 -0.55 8.40 8.13 2r2vG1 ALA 21 HA -0.02 0.01 0.46 -0.75 4.34 4.02 2r2vG1 ALA 21 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 2r2vG1 ASN 22 H -0.16 0.48 -0.11 -0.55 8.53 8.21 2r2vG1 ASN 22 HA -0.11 0.01 0.46 -0.75 4.76 4.36 2r2vG1 ASN 22 HB2 -0.15 0.11 0.21 -0.04 2.88 3.01 2r2vG1 ASN 22 HB3 -0.12 -0.05 0.04 -0.04 2.79 2.63 2r2vG1 ASN 22 HD21 -1.44 -0.05 -0.03 -0.04 7.03 5.46 2r2vG1 ASN 22 HD22 -0.47 -0.03 -0.01 -0.04 7.74 7.19 2r2vG1 GLU 23 H -0.04 0.57 -0.11 -0.55 8.60 8.48 2r2vG1 GLU 23 HA -0.02 0.00 0.47 -0.75 4.29 3.98 2r2vG1 GLU 23 HB2 -0.00 0.07 0.16 -0.04 2.09 2.28 2r2vG1 GLU 23 HB3 -0.01 0.12 0.15 -0.04 1.99 2.22 2r2vG1 GLU 23 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2r2vG1 GLU 23 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.32 2r2vG1 LEU 24 H -0.02 0.50 -0.19 -0.55 8.37 8.11 2r2vG1 LEU 24 HA -0.01 0.00 0.44 -0.75 4.35 4.03 2r2vG1 LEU 24 HB2 -0.02 0.13 0.24 -0.04 1.64 1.94 2r2vG1 LEU 24 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2r2vG1 LEU 24 HG -0.01 0.01 0.05 -0.04 1.64 1.65 2r2vG1 LEU 24 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2r2vG1 LEU 24 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 2r2vG1 ALA 25 H -0.03 0.71 -0.02 -0.55 8.40 8.52 2r2vG1 ALA 25 HA -0.02 -0.01 0.48 -0.75 4.34 4.04 2r2vG1 ALA 25 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2r2vG1 ARG 26 H -0.02 0.58 -0.18 -0.55 8.46 8.28 2r2vG1 ARG 26 HA -0.01 0.02 0.48 -0.75 4.34 4.07 2r2vG1 ARG 26 HB2 -0.02 0.14 0.19 -0.04 1.90 2.17 2r2vG1 ARG 26 HB3 -0.01 -0.06 0.03 -0.04 1.80 1.72 2r2vG1 ARG 26 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 2r2vG1 ARG 26 HG3 -0.03 0.18 0.07 -0.04 1.67 1.86 2r2vG1 ARG 26 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2r2vG1 ARG 26 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2r2vG1 VAL 27 H -0.01 0.53 -0.08 -0.55 8.24 8.13 2r2vG1 VAL 27 HA -0.01 0.00 0.48 -0.75 4.13 3.85 2r2vG1 VAL 27 HB -0.01 0.11 0.17 -0.04 2.12 2.35 2r2vG1 VAL 27 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2r2vG1 VAL 27 HG23 -0.01 0.08 0.07 -0.04 0.95 1.05 2r2vG1 ALA 28 H -0.01 0.64 -0.08 -0.55 8.40 8.40 2r2vG1 ALA 28 HA -0.01 0.00 0.43 -0.75 4.34 4.01 2r2vG1 ALA 28 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2r2vG1 LYS 29 H -0.01 0.50 -0.20 -0.55 8.42 8.16 2r2vG1 LYS 29 HA -0.01 0.00 0.51 -0.75 4.32 4.07 2r2vG1 LYS 29 HB2 -0.01 0.14 0.28 -0.04 1.87 2.25 2r2vG1 LYS 29 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 2r2vG1 LYS 29 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.45 2r2vG1 LYS 29 HG3 -0.01 0.03 0.05 -0.04 1.46 1.48 2r2vG1 LYS 29 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2r2vG1 LYS 29 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2r2vG1 LYS 29 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2r2vG1 LYS 29 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2r2vG1 LEU 30 H -0.01 0.55 -0.08 -0.55 8.37 8.29 2r2vG1 LEU 30 HA -0.00 -0.04 0.38 -0.75 4.35 3.93 2r2vG1 LEU 30 HB2 -0.01 0.13 0.22 -0.04 1.64 1.95 2r2vG1 LEU 30 HB3 -0.00 0.07 0.08 -0.04 1.64 1.74 2r2vG1 LEU 30 HG -0.00 -0.06 0.08 -0.04 1.64 1.62 2r2vG1 LEU 30 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2r2vG1 LEU 30 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2r2vG1 LEU 31 H -0.00 0.51 -0.22 -0.55 8.37 8.11 2r2vG1 LEU 31 HA -0.00 -0.00 0.39 -0.75 4.35 3.99 2r2vG1 LEU 31 HB2 -0.00 0.14 0.11 -0.04 1.64 1.85 2r2vG1 LEU 31 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.61 2r2vG1 LEU 31 HG -0.00 0.02 0.02 -0.04 1.64 1.63 2r2vG1 LEU 31 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 2r2vG1 LEU 31 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2r2vG1 GLY 32 H -0.00 0.37 -0.46 -0.55 8.43 7.79 2r2vG1 GLY 32 HA2 -0.00 0.02 0.69 -0.51 4.01 4.21 2r2vG1 GLY 32 HA3 -0.00 0.02 0.31 -0.51 4.01 3.82 2r2vG1 GLU 33 H -0.00 0.25 -0.12 -0.55 8.60 8.18 2r2vG1 GLU 33 HA -0.00 0.03 0.25 -0.75 4.29 3.82 2r2vG1 GLU 33 HB2 -0.00 0.16 0.20 -0.04 2.09 2.41 2r2vG1 GLU 33 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.98 2r2vG1 GLU 33 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 2r2vG1 GLU 33 HG3 -0.00 -0.03 0.01 -0.04 2.34 2.28