============================================================================= 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 -1.058 22.326 12.220 -99.200 -91.000 HIS 18 0.900 -5.900 20.666 13.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nrnA1 LYS 2 HA 0.00 -0.03 0.21 -0.75 4.32 3.74 2nrnA1 LYS 2 HB2 0.00 0.05 0.06 -0.04 1.87 1.95 2nrnA1 LYS 2 HB3 0.00 0.02 -0.01 -0.04 1.79 1.76 2nrnA1 LYS 2 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 2nrnA1 LYS 2 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2nrnA1 LYS 2 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2nrnA1 LYS 2 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2nrnA1 LYS 2 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2nrnA1 LYS 2 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 2nrnA1 VAL 3 H 0.00 0.27 0.12 -0.55 8.24 8.08 2nrnA1 VAL 3 HA 0.00 0.07 0.46 -0.75 4.13 3.91 2nrnA1 VAL 3 HB 0.00 -0.00 0.15 -0.04 2.12 2.23 2nrnA1 VAL 3 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2nrnA1 VAL 3 HG23 0.00 0.02 0.07 -0.04 0.95 1.00 2nrnA1 LYS 4 H 0.00 0.18 -0.12 -0.55 8.42 7.92 2nrnA1 LYS 4 HA 0.00 0.07 0.34 -0.75 4.32 3.98 2nrnA1 LYS 4 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 2nrnA1 LYS 4 HB3 0.00 0.03 0.00 -0.04 1.79 1.78 2nrnA1 LYS 4 HG2 0.00 0.01 -0.02 -0.04 1.46 1.40 2nrnA1 LYS 4 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 2nrnA1 LYS 4 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2nrnA1 LYS 4 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2nrnA1 LYS 4 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 2nrnA1 LYS 4 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2nrnA1 GLN 5 H 0.00 0.13 -0.23 -0.55 8.47 7.82 2nrnA1 GLN 5 HA 0.00 0.05 0.43 -0.75 4.36 4.08 2nrnA1 GLN 5 HB2 0.00 -0.00 0.09 -0.04 2.15 2.20 2nrnA1 GLN 5 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 2nrnA1 GLN 5 HG2 0.00 0.01 -0.28 -0.04 2.40 2.09 2nrnA1 GLN 5 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 2nrnA1 GLN 5 HE21 0.00 0.02 -0.01 -0.04 6.97 6.94 2nrnA1 GLN 5 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2nrnA1 LEU 6 H 0.00 0.60 -0.10 -0.55 8.37 8.32 2nrnA1 LEU 6 HA 0.00 0.01 0.47 -0.75 4.35 4.08 2nrnA1 LEU 6 HB2 0.00 0.10 0.19 -0.04 1.64 1.90 2nrnA1 LEU 6 HB3 0.00 -0.04 0.03 -0.04 1.64 1.59 2nrnA1 LEU 6 HG 0.00 0.02 0.04 -0.04 1.64 1.66 2nrnA1 LEU 6 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 2nrnA1 LEU 6 HD23 0.00 -0.01 0.01 -0.04 0.89 0.86 2nrnA1 ALA 7 H 0.00 0.65 -0.08 -0.55 8.40 8.43 2nrnA1 ALA 7 HA 0.00 -0.00 0.44 -0.75 4.34 4.03 2nrnA1 ALA 7 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2nrnA1 ASP 8 H 0.00 0.51 -0.12 -0.55 8.40 8.24 2nrnA1 ASP 8 HA 0.00 0.01 0.54 -0.75 4.63 4.43 2nrnA1 ASP 8 HB2 0.00 0.12 0.19 -0.04 2.71 2.98 2nrnA1 ASP 8 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 2nrnA1 LYS 9 H 0.00 0.56 -0.11 -0.55 8.42 8.33 2nrnA1 LYS 9 HA 0.01 -0.01 0.46 -0.75 4.32 4.02 2nrnA1 LYS 9 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2nrnA1 LYS 9 HB3 0.01 0.11 0.20 -0.04 1.79 2.07 2nrnA1 LYS 9 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.33 2nrnA1 LYS 9 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2nrnA1 LYS 9 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 2nrnA1 LYS 9 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2nrnA1 LYS 9 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2nrnA1 LYS 9 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2nrnA1 VAL 10 H 0.00 0.59 -0.10 -0.55 8.24 8.18 2nrnA1 VAL 10 HA 0.01 -0.01 0.40 -0.75 4.13 3.77 2nrnA1 VAL 10 HB 0.00 0.15 0.20 -0.04 2.12 2.43 2nrnA1 VAL 10 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 2nrnA1 VAL 10 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 2nrnA1 GLU 11 H 0.00 0.48 -0.15 -0.55 8.60 8.38 2nrnA1 GLU 11 HA -0.00 -0.01 0.41 -0.75 4.29 3.94 2nrnA1 GLU 11 HB2 0.00 0.13 0.20 -0.04 2.09 2.38 2nrnA1 GLU 11 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 2nrnA1 GLU 11 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.30 2nrnA1 GLU 11 HG3 -0.00 0.13 0.11 -0.04 2.34 2.54 2nrnA1 GLU 12 H 0.01 0.53 -0.13 -0.55 8.60 8.46 2nrnA1 GLU 12 HA 0.03 0.01 0.52 -0.75 4.29 4.09 2nrnA1 GLU 12 HB2 0.02 0.13 0.19 -0.04 2.09 2.39 2nrnA1 GLU 12 HB3 0.02 -0.06 0.06 -0.04 1.99 1.96 2nrnA1 GLU 12 HG2 0.02 -0.06 0.05 -0.04 2.34 2.30 2nrnA1 GLU 12 HG3 0.01 0.19 0.11 -0.04 2.34 2.61 2nrnA1 LEU 13 H 0.02 0.65 -0.02 -0.55 8.37 8.47 2nrnA1 LEU 13 HA 0.03 0.00 0.51 -0.75 4.35 4.14 2nrnA1 LEU 13 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 2nrnA1 LEU 13 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2nrnA1 LEU 13 HG 0.02 0.13 0.08 -0.04 1.64 1.82 2nrnA1 LEU 13 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 2nrnA1 LEU 13 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2nrnA1 LEU 14 H 0.02 0.65 -0.09 -0.55 8.37 8.40 2nrnA1 LEU 14 HA 0.02 0.02 0.58 -0.75 4.35 4.21 2nrnA1 LEU 14 HB2 -0.00 0.13 0.17 -0.04 1.64 1.90 2nrnA1 LEU 14 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.57 2nrnA1 LEU 14 HG 0.01 0.12 0.06 -0.04 1.64 1.78 2nrnA1 LEU 14 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2nrnA1 LEU 14 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 2nrnA1 SER 15 H 0.03 0.47 -0.17 -0.55 8.46 8.24 2nrnA1 SER 15 HA 0.00 0.01 0.50 -0.75 4.49 4.25 2nrnA1 SER 15 HB2 0.07 0.18 0.23 -0.04 3.95 4.39 2nrnA1 SER 15 HB3 0.13 -0.06 0.04 -0.04 3.93 4.00 2nrnA1 LYS 16 H 0.08 0.52 -0.07 -0.55 8.42 8.40 2nrnA1 LYS 16 HA 0.18 0.00 0.45 -0.75 4.32 4.19 2nrnA1 LYS 16 HB2 0.07 0.05 0.15 -0.04 1.87 2.09 2nrnA1 LYS 16 HB3 0.05 0.10 0.17 -0.04 1.79 2.07 2nrnA1 LYS 16 HG2 0.05 -0.04 -0.07 -0.04 1.46 1.36 2nrnA1 LYS 16 HG3 0.06 -0.03 0.08 -0.04 1.46 1.53 2nrnA1 LYS 16 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 2nrnA1 LYS 16 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.64 2nrnA1 LYS 16 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2nrnA1 LYS 16 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2nrnA1 ASN 17 H 0.06 0.55 -0.24 -0.55 8.53 8.36 2nrnA1 ASN 17 HA 0.03 -0.02 0.41 -0.75 4.76 4.43 2nrnA1 ASN 17 HB2 0.03 0.09 0.17 -0.04 2.88 3.13 2nrnA1 ASN 17 HB3 0.05 0.14 0.22 -0.04 2.79 3.15 2nrnA1 ASN 17 HD21 0.02 -0.03 -0.06 -0.04 7.03 6.92 2nrnA1 ASN 17 HD22 0.05 0.06 -0.17 -0.04 7.74 7.63 2nrnA1 TYR 18 H 0.12 0.62 -0.07 -0.55 8.29 8.42 2nrnA1 TYR 18 HA -0.06 -0.01 0.48 -0.75 4.56 4.22 2nrnA1 TYR 18 HB2 -0.10 -0.00 0.14 -0.04 3.06 3.06 2nrnA1 TYR 18 HB3 -0.21 0.16 0.24 -0.04 2.98 3.12 2nrnA1 TYR 18 HD2 -0.46 0.02 -0.01 -0.04 7.15 6.66 2nrnA1 TYR 18 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.66 2nrnA1 HIS 19 H 0.04 0.57 -0.11 -0.55 8.41 8.36 2nrnA1 HIS 19 HA -0.23 0.01 0.51 -0.75 4.63 4.16 2nrnA1 HIS 19 HB2 0.03 0.12 0.19 -0.04 3.26 3.56 2nrnA1 HIS 19 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.12 2nrnA1 HIS 19 HD2 0.09 0.01 -0.13 -0.04 6.97 6.90 2nrnA1 HIS 19 HE1 0.16 -0.01 -0.00 -0.04 7.75 7.84 2nrnA1 LEU 20 H 0.06 0.70 -0.01 -0.55 8.37 8.57 2nrnA1 LEU 20 HA 0.01 -0.00 0.52 -0.75 4.35 4.12 2nrnA1 LEU 20 HB2 0.02 0.11 0.19 -0.04 1.64 1.91 2nrnA1 LEU 20 HB3 0.00 -0.06 0.04 -0.04 1.64 1.59 2nrnA1 LEU 20 HG 0.04 0.08 0.09 -0.04 1.64 1.81 2nrnA1 LEU 20 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2nrnA1 LEU 20 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 2nrnA1 ALA 21 H -0.05 0.66 -0.09 -0.55 8.40 8.37 2nrnA1 ALA 21 HA -0.04 -0.01 0.46 -0.75 4.34 4.00 2nrnA1 ALA 21 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 2nrnA1 ASN 22 H -0.22 0.51 -0.18 -0.55 8.53 8.09 2nrnA1 ASN 22 HA -0.13 -0.00 0.51 -0.75 4.76 4.38 2nrnA1 ASN 22 HB2 -0.22 0.16 0.23 -0.04 2.88 3.01 2nrnA1 ASN 22 HB3 -0.12 -0.06 0.03 -0.04 2.79 2.59 2nrnA1 ASN 22 HD21 -1.18 -0.05 -0.02 -0.04 7.03 5.74 2nrnA1 ASN 22 HD22 -0.53 -0.03 -0.01 -0.04 7.74 7.14 2nrnA1 GLU 23 H -0.05 0.51 -0.13 -0.55 8.60 8.38 2nrnA1 GLU 23 HA -0.02 0.01 0.59 -0.75 4.29 4.11 2nrnA1 GLU 23 HB2 -0.01 0.10 0.18 -0.04 2.09 2.31 2nrnA1 GLU 23 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 2nrnA1 GLU 23 HG2 -0.00 0.27 0.07 -0.04 2.34 2.64 2nrnA1 GLU 23 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2nrnA1 VAL 24 H -0.03 0.60 -0.03 -0.55 8.24 8.23 2nrnA1 VAL 24 HA -0.01 0.00 0.53 -0.75 4.13 3.89 2nrnA1 VAL 24 HB -0.02 0.14 0.20 -0.04 2.12 2.39 2nrnA1 VAL 24 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2nrnA1 VAL 24 HG23 -0.01 0.04 0.05 -0.04 0.95 0.98 2nrnA1 ALA 25 H -0.04 0.56 -0.13 -0.55 8.40 8.25 2nrnA1 ALA 25 HA -0.02 -0.01 0.46 -0.75 4.34 4.02 2nrnA1 ALA 25 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2nrnA1 ARG 26 H -0.03 0.55 -0.11 -0.55 8.46 8.32 2nrnA1 ARG 26 HA -0.01 0.00 0.39 -0.75 4.34 3.97 2nrnA1 ARG 26 HB2 -0.02 0.14 0.18 -0.04 1.90 2.17 2nrnA1 ARG 26 HB3 -0.01 0.04 0.12 -0.04 1.80 1.90 2nrnA1 ARG 26 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.59 2nrnA1 ARG 26 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.65 2nrnA1 ARG 26 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2nrnA1 ARG 26 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2nrnA1 LEU 27 H -0.01 0.63 -0.09 -0.55 8.37 8.35 2nrnA1 LEU 27 HA -0.01 0.03 0.49 -0.75 4.35 4.11 2nrnA1 LEU 27 HB2 -0.01 0.12 0.17 -0.04 1.64 1.87 2nrnA1 LEU 27 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 2nrnA1 LEU 27 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2nrnA1 LEU 27 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2nrnA1 LEU 27 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2nrnA1 ALA 28 H -0.01 0.59 -0.13 -0.55 8.40 8.30 2nrnA1 ALA 28 HA -0.01 -0.01 0.45 -0.75 4.34 4.02 2nrnA1 ALA 28 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2nrnA1 LYS 29 H -0.01 0.45 -0.28 -0.55 8.42 8.03 2nrnA1 LYS 29 HA -0.00 0.01 0.47 -0.75 4.32 4.05 2nrnA1 LYS 29 HB2 -0.01 0.16 0.14 -0.04 1.87 2.12 2nrnA1 LYS 29 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.75 2nrnA1 LYS 29 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 2nrnA1 LYS 29 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 2nrnA1 LYS 29 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 2nrnA1 LYS 29 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 2nrnA1 LYS 29 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 2nrnA1 LYS 29 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 2nrnA1 LEU 30 H -0.01 0.30 -0.36 -0.55 8.37 7.76 2nrnA1 LEU 30 HA -0.00 0.07 0.69 -0.75 4.35 4.36 2nrnA1 LEU 30 HB2 -0.00 0.13 0.15 -0.04 1.64 1.87 2nrnA1 LEU 30 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.61 2nrnA1 LEU 30 HG -0.00 0.14 0.03 -0.04 1.64 1.76 2nrnA1 LEU 30 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.84 2nrnA1 LEU 30 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 2nrnA1 VAL 31 H -0.00 0.34 -0.41 -0.55 8.24 7.62 2nrnA1 VAL 31 HA -0.00 0.05 0.35 -0.75 4.13 3.77 2nrnA1 VAL 31 HB -0.00 0.21 0.14 -0.04 2.12 2.43 2nrnA1 VAL 31 HG13 -0.00 -0.03 0.05 -0.04 0.97 0.94 2nrnA1 VAL 31 HG23 -0.00 0.03 0.02 -0.04 0.95 0.95