============================================================================= 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 16 0.840 -3.821 13.706 9.379 -99.200 -91.000 HIS 17 0.900 -8.857 18.776 1.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r2vH1 LEU 3 HA 0.00 -0.02 0.25 -0.75 4.35 3.82 2r2vH1 LEU 3 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 2r2vH1 LEU 3 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 2r2vH1 LEU 3 HG 0.00 -0.07 0.04 -0.04 1.64 1.57 2r2vH1 LEU 3 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 2r2vH1 LEU 3 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2r2vH1 LYS 4 H 0.00 0.28 0.14 -0.55 8.42 8.28 2r2vH1 LYS 4 HA 0.00 0.07 0.58 -0.75 4.32 4.22 2r2vH1 LYS 4 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 2r2vH1 LYS 4 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 2r2vH1 LYS 4 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 2r2vH1 LYS 4 HG3 0.00 -0.06 0.01 -0.04 1.46 1.37 2r2vH1 LYS 4 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2r2vH1 LYS 4 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2r2vH1 LYS 4 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 2r2vH1 LYS 4 HE3 0.00 -0.04 0.08 -0.04 2.99 3.00 2r2vH1 GLN 5 H 0.00 0.21 -0.14 -0.55 8.47 7.99 2r2vH1 GLN 5 HA 0.00 0.10 0.49 -0.75 4.36 4.19 2r2vH1 GLN 5 HB2 0.00 0.03 0.07 -0.04 2.15 2.22 2r2vH1 GLN 5 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 2r2vH1 GLN 5 HG2 0.00 -0.03 -0.14 -0.04 2.40 2.20 2r2vH1 GLN 5 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 2r2vH1 GLN 5 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.90 2r2vH1 GLN 5 HE22 0.00 -0.02 -0.10 -0.04 7.69 7.52 2r2vH1 VAL 6 H 0.00 0.13 -0.27 -0.55 8.24 7.56 2r2vH1 VAL 6 HA 0.00 0.06 0.51 -0.75 4.13 3.95 2r2vH1 VAL 6 HB 0.00 0.21 0.20 -0.04 2.12 2.49 2r2vH1 VAL 6 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 2r2vH1 VAL 6 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2r2vH1 ALA 7 H 0.00 0.57 -0.03 -0.55 8.40 8.40 2r2vH1 ALA 7 HA 0.00 0.01 0.38 -0.75 4.34 3.99 2r2vH1 ALA 7 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2r2vH1 ASP 8 H 0.00 0.58 -0.20 -0.55 8.40 8.24 2r2vH1 ASP 8 HA 0.01 0.01 0.45 -0.75 4.63 4.35 2r2vH1 ASP 8 HB2 0.00 0.07 0.19 -0.04 2.71 2.93 2r2vH1 ASP 8 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.63 2r2vH1 LYS 9 H 0.00 0.45 -0.27 -0.55 8.42 8.05 2r2vH1 LYS 9 HA 0.00 0.03 0.56 -0.75 4.32 4.15 2r2vH1 LYS 9 HB2 0.00 0.23 0.23 -0.04 1.87 2.28 2r2vH1 LYS 9 HB3 0.00 0.03 0.13 -0.04 1.79 1.91 2r2vH1 LYS 9 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 2r2vH1 LYS 9 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 2r2vH1 LYS 9 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2r2vH1 LYS 9 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2r2vH1 LYS 9 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2r2vH1 LYS 9 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2r2vH1 LEU 10 H 0.00 0.69 0.03 -0.55 8.37 8.54 2r2vH1 LEU 10 HA -0.00 -0.00 0.50 -0.75 4.35 4.09 2r2vH1 LEU 10 HB2 0.00 0.11 0.19 -0.04 1.64 1.91 2r2vH1 LEU 10 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2r2vH1 LEU 10 HG -0.00 -0.03 0.04 -0.04 1.64 1.61 2r2vH1 LEU 10 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.91 2r2vH1 LEU 10 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 2r2vH1 GLU 11 H 0.01 0.63 -0.11 -0.55 8.60 8.59 2r2vH1 GLU 11 HA 0.03 0.02 0.58 -0.75 4.29 4.16 2r2vH1 GLU 11 HB2 0.02 0.12 0.15 -0.04 2.09 2.33 2r2vH1 GLU 11 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 2r2vH1 GLU 11 HG2 0.02 0.04 0.06 -0.04 2.34 2.41 2r2vH1 GLU 11 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2r2vH1 GLU 12 H 0.01 0.37 -0.34 -0.55 8.60 8.09 2r2vH1 GLU 12 HA 0.02 0.02 0.50 -0.75 4.29 4.07 2r2vH1 GLU 12 HB2 0.01 0.17 0.22 -0.04 2.09 2.44 2r2vH1 GLU 12 HB3 0.00 0.10 0.18 -0.04 1.99 2.24 2r2vH1 GLU 12 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 2r2vH1 GLU 12 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2r2vH1 VAL 13 H 0.00 0.52 -0.03 -0.55 8.24 8.17 2r2vH1 VAL 13 HA -0.01 0.03 0.54 -0.75 4.13 3.94 2r2vH1 VAL 13 HB -0.02 0.09 0.17 -0.04 2.12 2.32 2r2vH1 VAL 13 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.84 2r2vH1 VAL 13 HG23 -0.01 0.06 0.05 -0.04 0.95 1.01 2r2vH1 ALA 14 H -0.01 0.63 -0.06 -0.55 8.40 8.41 2r2vH1 ALA 14 HA -0.15 -0.01 0.48 -0.75 4.34 3.90 2r2vH1 ALA 14 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 2r2vH1 SER 15 H 0.05 0.52 -0.26 -0.55 8.46 8.23 2r2vH1 SER 15 HA 0.29 -0.01 0.43 -0.75 4.49 4.45 2r2vH1 SER 15 HB2 0.05 0.14 0.17 -0.04 3.95 4.27 2r2vH1 SER 15 HB3 0.08 -0.06 0.06 -0.04 3.93 3.96 2r2vH1 LYS 16 H 0.03 0.45 -0.17 -0.55 8.42 8.18 2r2vH1 LYS 16 HA 0.07 -0.00 0.52 -0.75 4.32 4.15 2r2vH1 LYS 16 HB2 0.01 0.13 0.21 -0.04 1.87 2.18 2r2vH1 LYS 16 HB3 0.03 -0.06 0.07 -0.04 1.79 1.78 2r2vH1 LYS 16 HG2 0.00 -0.06 0.06 -0.04 1.46 1.43 2r2vH1 LYS 16 HG3 0.01 0.27 0.15 -0.04 1.46 1.85 2r2vH1 LYS 16 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2r2vH1 LYS 16 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 2r2vH1 LYS 16 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2r2vH1 LYS 16 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.91 2r2vH1 LEU 17 H -0.04 0.59 -0.11 -0.55 8.37 8.26 2r2vH1 LEU 17 HA -0.03 -0.00 0.51 -0.75 4.35 4.07 2r2vH1 LEU 17 HB2 -0.24 0.15 0.21 -0.04 1.64 1.73 2r2vH1 LEU 17 HB3 -0.16 -0.06 0.03 -0.04 1.64 1.41 2r2vH1 LEU 17 HG -0.06 0.20 0.03 -0.04 1.64 1.76 2r2vH1 LEU 17 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.75 2r2vH1 LEU 17 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 2r2vH1 TYR 18 H -0.07 0.62 -0.03 -0.55 8.29 8.26 2r2vH1 TYR 18 HA 0.02 0.00 0.52 -0.75 4.56 4.34 2r2vH1 TYR 18 HB2 0.04 0.13 0.19 -0.04 3.06 3.38 2r2vH1 TYR 18 HB3 0.03 -0.04 0.01 -0.04 2.98 2.94 2r2vH1 TYR 18 HD2 0.01 -0.02 -0.03 -0.04 7.15 7.08 2r2vH1 TYR 18 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2r2vH1 HIS 19 H 0.23 0.56 -0.11 -0.55 8.41 8.54 2r2vH1 HIS 19 HA 0.06 0.00 0.46 -0.75 4.63 4.40 2r2vH1 HIS 19 HB2 0.05 0.05 0.16 -0.04 3.26 3.48 2r2vH1 HIS 19 HB3 0.03 0.11 0.19 -0.04 3.20 3.50 2r2vH1 HIS 19 HD2 0.02 0.02 -0.08 -0.04 6.97 6.88 2r2vH1 HIS 19 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 2r2vH1 ASN 20 H 0.09 0.65 -0.07 -0.55 8.53 8.65 2r2vH1 ASN 20 HA -0.04 -0.01 0.49 -0.75 4.76 4.45 2r2vH1 ASN 20 HB2 0.01 0.08 0.18 -0.04 2.88 3.11 2r2vH1 ASN 20 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 2r2vH1 ASN 20 HD21 0.10 -0.02 0.01 -0.04 7.03 7.08 2r2vH1 ASN 20 HD22 0.06 -0.05 0.01 -0.04 7.74 7.72 2r2vH1 ALA 21 H 0.01 0.68 -0.08 -0.55 8.40 8.47 2r2vH1 ALA 21 HA -0.00 -0.01 0.50 -0.75 4.34 4.07 2r2vH1 ALA 21 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 2r2vH1 ASN 22 H -0.01 0.61 -0.15 -0.55 8.53 8.44 2r2vH1 ASN 22 HA -0.01 -0.01 0.45 -0.75 4.76 4.43 2r2vH1 ASN 22 HB2 -0.09 0.14 0.19 -0.04 2.88 3.08 2r2vH1 ASN 22 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 2r2vH1 ASN 22 HD21 0.04 -0.06 -0.04 -0.04 7.03 6.92 2r2vH1 ASN 22 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.68 2r2vH1 GLU 23 H -0.16 0.55 -0.06 -0.55 8.60 8.39 2r2vH1 GLU 23 HA -0.10 0.00 0.48 -0.75 4.29 3.92 2r2vH1 GLU 23 HB2 -0.09 0.16 0.21 -0.04 2.09 2.33 2r2vH1 GLU 23 HB3 -0.07 -0.06 0.04 -0.04 1.99 1.86 2r2vH1 GLU 23 HG2 -0.25 -0.07 0.06 -0.04 2.34 2.04 2r2vH1 GLU 23 HG3 -0.48 0.38 0.12 -0.04 2.34 2.32 2r2vH1 LEU 24 H -0.04 0.59 -0.10 -0.55 8.37 8.27 2r2vH1 LEU 24 HA -0.02 -0.01 0.54 -0.75 4.35 4.10 2r2vH1 LEU 24 HB2 -0.01 0.16 0.18 -0.04 1.64 1.93 2r2vH1 LEU 24 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.58 2r2vH1 LEU 24 HG -0.02 0.23 0.11 -0.04 1.64 1.91 2r2vH1 LEU 24 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 2r2vH1 LEU 24 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 2r2vH1 ALA 25 H -0.02 0.55 -0.09 -0.55 8.40 8.30 2r2vH1 ALA 25 HA -0.01 0.01 0.51 -0.75 4.34 4.09 2r2vH1 ALA 25 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 2r2vH1 ARG 26 H -0.02 0.49 -0.21 -0.55 8.46 8.16 2r2vH1 ARG 26 HA -0.01 0.03 0.55 -0.75 4.34 4.16 2r2vH1 ARG 26 HB2 -0.03 0.13 0.20 -0.04 1.90 2.16 2r2vH1 ARG 26 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.75 2r2vH1 ARG 26 HG2 -0.01 -0.05 0.03 -0.04 1.67 1.60 2r2vH1 ARG 26 HG3 -0.02 0.15 0.07 -0.04 1.67 1.83 2r2vH1 ARG 26 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2r2vH1 ARG 26 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 2r2vH1 VAL 27 H -0.02 0.55 -0.01 -0.55 8.24 8.21 2r2vH1 VAL 27 HA -0.01 0.02 0.46 -0.75 4.13 3.85 2r2vH1 VAL 27 HB -0.01 0.05 0.18 -0.04 2.12 2.30 2r2vH1 VAL 27 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 2r2vH1 VAL 27 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 2r2vH1 ALA 28 H -0.01 0.68 -0.10 -0.55 8.40 8.43 2r2vH1 ALA 28 HA -0.00 0.00 0.41 -0.75 4.34 4.00 2r2vH1 ALA 28 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 2r2vH1 LYS 29 H -0.01 0.43 -0.25 -0.55 8.42 8.05 2r2vH1 LYS 29 HA -0.00 0.01 0.48 -0.75 4.32 4.06 2r2vH1 LYS 29 HB2 -0.00 0.07 0.17 -0.04 1.87 2.06 2r2vH1 LYS 29 HB3 -0.01 0.13 0.16 -0.04 1.79 2.04 2r2vH1 LYS 29 HG2 -0.00 -0.03 -0.00 -0.04 1.46 1.39 2r2vH1 LYS 29 HG3 -0.00 -0.02 -0.11 -0.04 1.46 1.28 2r2vH1 LYS 29 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 2r2vH1 LYS 29 HD3 -0.00 0.02 0.04 -0.04 1.68 1.69 2r2vH1 LYS 29 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2r2vH1 LYS 29 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2r2vH1 LEU 30 H -0.01 0.53 -0.12 -0.55 8.37 8.23 2r2vH1 LEU 30 HA -0.00 -0.03 0.46 -0.75 4.35 4.02 2r2vH1 LEU 30 HB2 -0.00 -0.00 0.15 -0.04 1.64 1.74 2r2vH1 LEU 30 HB3 -0.00 0.17 0.24 -0.04 1.64 2.00 2r2vH1 LEU 30 HG -0.00 0.02 -0.14 -0.04 1.64 1.48 2r2vH1 LEU 30 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.91 2r2vH1 LEU 30 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2r2vH1 LEU 31 H -0.00 0.51 -0.19 -0.55 8.37 8.14 2r2vH1 LEU 31 HA -0.00 0.07 0.52 -0.75 4.35 4.18 2r2vH1 LEU 31 HB2 -0.00 0.08 0.10 -0.04 1.64 1.78 2r2vH1 LEU 31 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 2r2vH1 LEU 31 HG -0.00 0.05 -0.00 -0.04 1.64 1.64 2r2vH1 LEU 31 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2r2vH1 LEU 31 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2r2vH1 GLY 32 H -0.00 0.25 -0.38 -0.55 8.43 7.75 2r2vH1 GLY 32 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.86 2r2vH1 GLY 32 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 2r2vH1 GLU 33 H -0.00 0.24 -0.27 -0.55 8.60 8.02 2r2vH1 GLU 33 HA -0.00 0.21 0.74 -0.75 4.29 4.48 2r2vH1 GLU 33 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.05 2r2vH1 GLU 33 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.84 2r2vH1 GLU 33 HG2 -0.00 -0.07 0.00 -0.04 2.34 2.23 2r2vH1 GLU 33 HG3 -0.00 0.28 0.09 -0.04 2.34 2.68