============================================================================= 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 -10.683 18.651 39.685 -99.200 -91.000 HIS 19 0.900 -15.789 19.433 38.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nrnD1 MET 1 HA 0.00 0.02 0.23 -0.75 4.52 4.01 2nrnD1 MET 1 HB2 0.00 -0.09 0.05 -0.04 2.15 2.07 2nrnD1 MET 1 HB3 0.00 0.10 0.08 -0.04 2.03 2.17 2nrnD1 MET 1 HG2 0.00 0.12 0.04 -0.04 2.63 2.75 2nrnD1 MET 1 HG3 0.00 -0.07 0.06 -0.04 2.56 2.51 2nrnD1 MET 1 HE3 -0.00 0.04 0.01 -0.04 2.10 2.12 2nrnD1 LYS 2 H 0.00 0.17 0.12 -0.55 8.42 8.16 2nrnD1 LYS 2 HA 0.00 0.10 0.34 -0.75 4.32 4.01 2nrnD1 LYS 2 HB2 0.00 0.06 0.14 -0.04 1.87 2.02 2nrnD1 LYS 2 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 2nrnD1 LYS 2 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 2nrnD1 LYS 2 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.29 2nrnD1 LYS 2 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2nrnD1 LYS 2 HD3 0.00 -0.06 0.11 -0.04 1.68 1.69 2nrnD1 LYS 2 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2nrnD1 LYS 2 HE3 0.00 0.03 0.02 -0.04 2.99 2.99 2nrnD1 VAL 3 H 0.00 0.10 -0.09 -0.55 8.24 7.71 2nrnD1 VAL 3 HA 0.00 0.08 0.42 -0.75 4.13 3.88 2nrnD1 VAL 3 HB -0.00 -0.01 0.07 -0.04 2.12 2.14 2nrnD1 VAL 3 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.85 2nrnD1 VAL 3 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2nrnD1 LYS 4 H 0.00 0.15 -0.25 -0.55 8.42 7.76 2nrnD1 LYS 4 HA 0.00 0.03 0.46 -0.75 4.32 4.05 2nrnD1 LYS 4 HB2 0.00 -0.05 0.09 -0.04 1.87 1.88 2nrnD1 LYS 4 HB3 0.00 0.21 0.08 -0.04 1.79 2.04 2nrnD1 LYS 4 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2nrnD1 LYS 4 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 2nrnD1 LYS 4 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2nrnD1 LYS 4 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 2nrnD1 LYS 4 HE2 -0.00 -0.06 0.09 -0.04 2.99 2.98 2nrnD1 LYS 4 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2nrnD1 GLN 5 H 0.00 0.55 -0.08 -0.55 8.47 8.39 2nrnD1 GLN 5 HA 0.00 0.03 0.44 -0.75 4.36 4.07 2nrnD1 GLN 5 HB2 0.00 0.09 0.18 -0.04 2.15 2.39 2nrnD1 GLN 5 HB3 0.00 -0.04 0.02 -0.04 2.02 1.96 2nrnD1 GLN 5 HG2 0.00 -0.03 0.03 -0.04 2.40 2.35 2nrnD1 GLN 5 HG3 0.00 0.20 0.02 -0.04 2.39 2.57 2nrnD1 GLN 5 HE21 0.00 -0.04 -0.09 -0.04 6.97 6.80 2nrnD1 GLN 5 HE22 0.00 0.11 -0.30 -0.04 7.69 7.46 2nrnD1 LEU 6 H 0.00 0.56 -0.11 -0.55 8.37 8.28 2nrnD1 LEU 6 HA 0.00 0.02 0.45 -0.75 4.35 4.08 2nrnD1 LEU 6 HB2 0.00 0.08 0.16 -0.04 1.64 1.84 2nrnD1 LEU 6 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 2nrnD1 LEU 6 HG 0.00 0.11 0.08 -0.04 1.64 1.79 2nrnD1 LEU 6 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 2nrnD1 LEU 6 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2nrnD1 ALA 7 H 0.00 0.63 -0.03 -0.55 8.40 8.45 2nrnD1 ALA 7 HA -0.00 -0.00 0.49 -0.75 4.34 4.07 2nrnD1 ALA 7 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 2nrnD1 ASP 8 H 0.00 0.66 -0.14 -0.55 8.40 8.38 2nrnD1 ASP 8 HA 0.00 -0.00 0.51 -0.75 4.63 4.39 2nrnD1 ASP 8 HB2 0.00 0.16 0.18 -0.04 2.71 3.02 2nrnD1 ASP 8 HB3 0.00 -0.06 0.03 -0.04 2.70 2.64 2nrnD1 LYS 9 H 0.00 0.50 -0.12 -0.55 8.42 8.26 2nrnD1 LYS 9 HA 0.01 -0.01 0.51 -0.75 4.32 4.07 2nrnD1 LYS 9 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 2nrnD1 LYS 9 HB3 0.00 0.11 0.19 -0.04 1.79 2.06 2nrnD1 LYS 9 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2nrnD1 LYS 9 HG3 0.01 -0.02 -0.12 -0.04 1.46 1.29 2nrnD1 LYS 9 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2nrnD1 LYS 9 HD3 0.01 -0.05 0.13 -0.04 1.68 1.73 2nrnD1 LYS 9 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2nrnD1 LYS 9 HE3 0.01 0.00 0.01 -0.04 2.99 2.96 2nrnD1 VAL 10 H 0.00 0.62 -0.10 -0.55 8.24 8.21 2nrnD1 VAL 10 HA 0.01 -0.01 0.49 -0.75 4.13 3.86 2nrnD1 VAL 10 HB 0.00 0.16 0.23 -0.04 2.12 2.46 2nrnD1 VAL 10 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2nrnD1 VAL 10 HG23 0.00 0.03 0.05 -0.04 0.95 1.00 2nrnD1 GLU 11 H 0.00 0.55 -0.08 -0.55 8.60 8.53 2nrnD1 GLU 11 HA -0.00 -0.01 0.49 -0.75 4.29 4.01 2nrnD1 GLU 11 HB2 0.00 0.12 0.20 -0.04 2.09 2.37 2nrnD1 GLU 11 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 2nrnD1 GLU 11 HG2 -0.00 0.16 0.09 -0.04 2.34 2.55 2nrnD1 GLU 11 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 2nrnD1 GLU 12 H 0.01 0.59 -0.12 -0.55 8.60 8.53 2nrnD1 GLU 12 HA 0.03 -0.01 0.46 -0.75 4.29 4.02 2nrnD1 GLU 12 HB2 0.02 0.04 0.14 -0.04 2.09 2.24 2nrnD1 GLU 12 HB3 0.01 0.13 0.24 -0.04 1.99 2.33 2nrnD1 GLU 12 HG2 0.03 -0.04 -0.16 -0.04 2.34 2.12 2nrnD1 GLU 12 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 2nrnD1 LEU 13 H 0.02 0.65 -0.07 -0.55 8.37 8.42 2nrnD1 LEU 13 HA 0.03 -0.01 0.48 -0.75 4.35 4.10 2nrnD1 LEU 13 HB2 0.01 0.11 0.17 -0.04 1.64 1.90 2nrnD1 LEU 13 HB3 0.02 -0.06 0.05 -0.04 1.64 1.60 2nrnD1 LEU 13 HG 0.01 0.09 0.09 -0.04 1.64 1.79 2nrnD1 LEU 13 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 2nrnD1 LEU 13 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 2nrnD1 LEU 14 H 0.01 0.69 -0.04 -0.55 8.37 8.49 2nrnD1 LEU 14 HA 0.02 -0.00 0.53 -0.75 4.35 4.14 2nrnD1 LEU 14 HB2 -0.01 0.12 0.19 -0.04 1.64 1.90 2nrnD1 LEU 14 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 2nrnD1 LEU 14 HG 0.00 0.13 0.08 -0.04 1.64 1.81 2nrnD1 LEU 14 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 2nrnD1 LEU 14 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 2nrnD1 SER 15 H 0.02 0.54 -0.21 -0.55 8.46 8.27 2nrnD1 SER 15 HA -0.02 0.01 0.50 -0.75 4.49 4.22 2nrnD1 SER 15 HB2 0.04 0.00 0.13 -0.04 3.95 4.08 2nrnD1 SER 15 HB3 0.07 0.19 0.24 -0.04 3.93 4.39 2nrnD1 LYS 16 H 0.07 0.64 0.07 -0.55 8.42 8.65 2nrnD1 LYS 16 HA 0.15 -0.00 0.46 -0.75 4.32 4.18 2nrnD1 LYS 16 HB2 0.05 0.06 0.20 -0.04 1.87 2.14 2nrnD1 LYS 16 HB3 0.05 -0.05 0.05 -0.04 1.79 1.81 2nrnD1 LYS 16 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 2nrnD1 LYS 16 HG3 0.07 0.17 0.13 -0.04 1.46 1.79 2nrnD1 LYS 16 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.60 2nrnD1 LYS 16 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2nrnD1 LYS 16 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2nrnD1 LYS 16 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2nrnD1 ASN 17 H 0.05 0.70 -0.12 -0.55 8.53 8.61 2nrnD1 ASN 17 HA 0.03 -0.01 0.49 -0.75 4.76 4.51 2nrnD1 ASN 17 HB2 0.04 0.12 0.17 -0.04 2.88 3.17 2nrnD1 ASN 17 HB3 0.03 -0.06 0.02 -0.04 2.79 2.74 2nrnD1 ASN 17 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.94 2nrnD1 ASN 17 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 2nrnD1 TYR 18 H 0.10 0.58 -0.14 -0.55 8.29 8.28 2nrnD1 TYR 18 HA -0.07 -0.00 0.54 -0.75 4.56 4.27 2nrnD1 TYR 18 HB2 -0.11 0.02 0.17 -0.04 3.06 3.10 2nrnD1 TYR 18 HB3 -0.26 0.13 0.25 -0.04 2.98 3.05 2nrnD1 TYR 18 HD2 -0.50 0.02 -0.01 -0.04 7.15 6.62 2nrnD1 TYR 18 HE2 -0.08 -0.01 -0.02 -0.04 6.85 6.71 2nrnD1 HIS 19 H 0.00 0.62 -0.07 -0.55 8.41 8.42 2nrnD1 HIS 19 HA -0.16 0.02 0.55 -0.75 4.63 4.29 2nrnD1 HIS 19 HB2 0.03 0.09 0.17 -0.04 3.26 3.52 2nrnD1 HIS 19 HB3 0.00 -0.05 0.04 -0.04 3.20 3.15 2nrnD1 HIS 19 HD2 0.09 -0.00 -0.12 -0.04 6.97 6.89 2nrnD1 HIS 19 HE1 0.18 -0.01 -0.01 -0.04 7.75 7.86 2nrnD1 LEU 20 H 0.06 0.73 0.03 -0.55 8.37 8.64 2nrnD1 LEU 20 HA 0.01 0.00 0.52 -0.75 4.35 4.14 2nrnD1 LEU 20 HB2 0.02 0.09 0.20 -0.04 1.64 1.91 2nrnD1 LEU 20 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 2nrnD1 LEU 20 HG 0.04 0.10 0.09 -0.04 1.64 1.82 2nrnD1 LEU 20 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 2nrnD1 LEU 20 HD23 0.01 -0.02 0.03 -0.04 0.89 0.88 2nrnD1 ALA 21 H -0.05 0.66 -0.15 -0.55 8.40 8.31 2nrnD1 ALA 21 HA -0.04 -0.02 0.50 -0.75 4.34 4.02 2nrnD1 ALA 21 HB3 -0.07 0.03 0.15 -0.04 1.41 1.48 2nrnD1 ASN 22 H -0.20 0.51 -0.16 -0.55 8.53 8.13 2nrnD1 ASN 22 HA -0.12 0.00 0.53 -0.75 4.76 4.41 2nrnD1 ASN 22 HB2 -0.15 0.15 0.20 -0.04 2.88 3.04 2nrnD1 ASN 22 HB3 -0.09 -0.06 0.03 -0.04 2.79 2.62 2nrnD1 ASN 22 HD21 -0.70 -0.05 -0.01 -0.04 7.03 6.24 2nrnD1 ASN 22 HD22 -0.28 -0.02 0.01 -0.04 7.74 7.41 2nrnD1 GLU 23 H -0.04 0.47 -0.22 -0.55 8.60 8.26 2nrnD1 GLU 23 HA -0.02 0.01 0.65 -0.75 4.29 4.17 2nrnD1 GLU 23 HB2 -0.01 0.12 0.21 -0.04 2.09 2.37 2nrnD1 GLU 23 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.96 2nrnD1 GLU 23 HG2 0.00 0.30 0.07 -0.04 2.34 2.68 2nrnD1 GLU 23 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.27 2nrnD1 VAL 24 H -0.03 0.58 0.00 -0.55 8.24 8.25 2nrnD1 VAL 24 HA -0.01 -0.00 0.51 -0.75 4.13 3.87 2nrnD1 VAL 24 HB -0.03 0.17 0.22 -0.04 2.12 2.45 2nrnD1 VAL 24 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.83 2nrnD1 VAL 24 HG23 -0.01 0.05 0.06 -0.04 0.95 1.00 2nrnD1 ALA 25 H -0.04 0.55 -0.16 -0.55 8.40 8.21 2nrnD1 ALA 25 HA -0.02 -0.00 0.44 -0.75 4.34 4.00 2nrnD1 ALA 25 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 2nrnD1 ARG 26 H -0.03 0.56 -0.10 -0.55 8.46 8.34 2nrnD1 ARG 26 HA -0.01 0.00 0.45 -0.75 4.34 4.03 2nrnD1 ARG 26 HB2 -0.02 0.11 0.19 -0.04 1.90 2.14 2nrnD1 ARG 26 HB3 -0.01 0.06 0.16 -0.04 1.80 1.97 2nrnD1 ARG 26 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.56 2nrnD1 ARG 26 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 2nrnD1 ARG 26 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2nrnD1 ARG 26 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2nrnD1 LEU 27 H -0.01 0.64 -0.09 -0.55 8.37 8.36 2nrnD1 LEU 27 HA -0.01 0.01 0.49 -0.75 4.35 4.09 2nrnD1 LEU 27 HB2 -0.01 0.11 0.18 -0.04 1.64 1.88 2nrnD1 LEU 27 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 2nrnD1 LEU 27 HG -0.01 0.03 0.07 -0.04 1.64 1.69 2nrnD1 LEU 27 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2nrnD1 LEU 27 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.85 2nrnD1 ALA 28 H -0.01 0.67 -0.06 -0.55 8.40 8.45 2nrnD1 ALA 28 HA -0.01 -0.01 0.52 -0.75 4.34 4.08 2nrnD1 ALA 28 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 2nrnD1 LYS 29 H -0.01 0.53 -0.20 -0.55 8.42 8.18 2nrnD1 LYS 29 HA -0.00 0.01 0.40 -0.75 4.32 3.96 2nrnD1 LYS 29 HB2 -0.01 0.13 0.16 -0.04 1.87 2.11 2nrnD1 LYS 29 HB3 -0.00 -0.05 0.04 -0.04 1.79 1.73 2nrnD1 LYS 29 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 2nrnD1 LYS 29 HG3 -0.01 0.15 0.08 -0.04 1.46 1.64 2nrnD1 LYS 29 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.61 2nrnD1 LYS 29 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.61 2nrnD1 LYS 29 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2nrnD1 LYS 29 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2nrnD1 LEU 30 H -0.01 0.40 -0.17 -0.55 8.37 8.05 2nrnD1 LEU 30 HA -0.00 -0.00 0.51 -0.75 4.35 4.10 2nrnD1 LEU 30 HB2 -0.00 0.00 0.15 -0.04 1.64 1.75 2nrnD1 LEU 30 HB3 -0.00 0.14 0.21 -0.04 1.64 1.95 2nrnD1 LEU 30 HG -0.00 0.01 -0.08 -0.04 1.64 1.52 2nrnD1 LEU 30 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.93 2nrnD1 LEU 30 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 2nrnD1 VAL 31 H -0.00 0.49 -0.12 -0.55 8.24 8.06 2nrnD1 VAL 31 HA -0.00 -0.01 0.39 -0.75 4.13 3.76 2nrnD1 VAL 31 HB -0.00 0.13 0.19 -0.04 2.12 2.40 2nrnD1 VAL 31 HG13 -0.00 -0.03 -0.07 -0.04 0.97 0.83 2nrnD1 VAL 31 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 2nrnD1 GLY 32 H -0.00 0.44 -0.19 -0.55 8.43 8.13 2nrnD1 GLY 32 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 2nrnD1 GLY 32 HA3 -0.00 -0.07 0.29 -0.51 4.01 3.72 2nrnD1 GLU 33 H -0.00 0.30 -0.43 -0.55 8.60 7.92 2nrnD1 GLU 33 HA -0.00 -0.06 0.17 -0.75 4.29 3.65 2nrnD1 GLU 33 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 2nrnD1 GLU 33 HB3 -0.00 -0.04 0.09 -0.04 1.99 1.99 2nrnD1 GLU 33 HG2 -0.00 0.17 0.26 -0.04 2.34 2.73 2nrnD1 GLU 33 HG3 -0.00 0.00 0.10 -0.04 2.34 2.39 2nrnD1 ARG 34 H -0.00 0.11 0.10 -0.55 8.46 8.12 2nrnD1 ARG 34 HA -0.00 0.25 0.67 -0.75 4.34 4.50 2nrnD1 ARG 34 HB2 -0.00 -0.04 0.09 -0.04 1.90 1.90 2nrnD1 ARG 34 HB3 -0.00 0.13 -0.03 -0.04 1.80 1.86 2nrnD1 ARG 34 HG2 -0.00 0.08 0.05 -0.04 1.67 1.76 2nrnD1 ARG 34 HG3 -0.00 -0.05 0.09 -0.04 1.67 1.66 2nrnD1 ARG 34 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.17 2nrnD1 ARG 34 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23