============================================================================= 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 -7.161 15.257 -6.995 -99.200 -91.000 HIS 18 0.900 -7.513 7.884 -10.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wpyA1 ARG 1 HA 0.00 -0.02 0.24 -0.75 4.34 3.80 2wpyA1 ARG 1 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 2wpyA1 ARG 1 HB3 0.00 0.01 -0.06 -0.04 1.80 1.71 2wpyA1 ARG 1 HG2 0.00 -0.00 0.05 -0.04 1.67 1.68 2wpyA1 ARG 1 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 2wpyA1 ARG 1 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2wpyA1 ARG 1 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2wpyA1 MET 2 H 0.00 0.26 0.13 -0.55 8.47 8.31 2wpyA1 MET 2 HA 0.00 0.09 0.58 -0.75 4.52 4.44 2wpyA1 MET 2 HB2 0.00 0.06 0.15 -0.04 2.15 2.31 2wpyA1 MET 2 HB3 0.00 -0.01 0.14 -0.04 2.03 2.11 2wpyA1 MET 2 HG2 -0.00 0.03 -0.03 -0.04 2.63 2.59 2wpyA1 MET 2 HG3 0.00 -0.04 -0.19 -0.04 2.56 2.28 2wpyA1 MET 2 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 2wpyA1 LYS 3 H 0.00 0.19 -0.06 -0.55 8.42 8.00 2wpyA1 LYS 3 HA 0.00 0.10 0.57 -0.75 4.32 4.23 2wpyA1 LYS 3 HB2 -0.00 0.03 0.09 -0.04 1.87 1.95 2wpyA1 LYS 3 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 2wpyA1 LYS 3 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.42 2wpyA1 LYS 3 HG3 0.00 -0.03 -0.13 -0.04 1.46 1.27 2wpyA1 LYS 3 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2wpyA1 LYS 3 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2wpyA1 LYS 3 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 2wpyA1 LYS 3 HE3 -0.00 -0.09 0.08 -0.04 2.99 2.94 2wpyA1 GLN 4 H 0.00 0.12 -0.28 -0.55 8.47 7.76 2wpyA1 GLN 4 HA 0.00 0.06 0.44 -0.75 4.36 4.11 2wpyA1 GLN 4 HB2 0.00 0.14 0.12 -0.04 2.15 2.37 2wpyA1 GLN 4 HB3 0.00 0.02 -0.02 -0.04 2.02 1.97 2wpyA1 GLN 4 HG2 0.00 -0.03 0.04 -0.04 2.40 2.38 2wpyA1 GLN 4 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 2wpyA1 GLN 4 HE21 0.00 0.03 -0.02 -0.04 6.97 6.93 2wpyA1 GLN 4 HE22 0.00 -0.05 -0.05 -0.04 7.69 7.55 2wpyA1 LEU 5 H 0.00 0.53 -0.19 -0.55 8.37 8.17 2wpyA1 LEU 5 HA 0.00 0.03 0.43 -0.75 4.35 4.05 2wpyA1 LEU 5 HB2 0.00 0.12 0.26 -0.04 1.64 1.98 2wpyA1 LEU 5 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2wpyA1 LEU 5 HG 0.00 0.00 0.04 -0.04 1.64 1.64 2wpyA1 LEU 5 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 2wpyA1 LEU 5 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2wpyA1 GLU 6 H 0.00 0.53 -0.09 -0.55 8.60 8.50 2wpyA1 GLU 6 HA 0.00 0.02 0.49 -0.75 4.29 4.05 2wpyA1 GLU 6 HB2 0.00 0.05 0.20 -0.04 2.09 2.30 2wpyA1 GLU 6 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2wpyA1 GLU 6 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 2wpyA1 GLU 6 HG3 0.00 0.09 0.12 -0.04 2.34 2.50 2wpyA1 ASP 7 H 0.00 0.54 -0.15 -0.55 8.40 8.24 2wpyA1 ASP 7 HA 0.00 0.01 0.43 -0.75 4.63 4.32 2wpyA1 ASP 7 HB2 0.00 0.14 0.18 -0.04 2.71 2.98 2wpyA1 ASP 7 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.61 2wpyA1 LYS 8 H 0.00 0.51 -0.21 -0.55 8.42 8.17 2wpyA1 LYS 8 HA 0.00 0.03 0.53 -0.75 4.32 4.12 2wpyA1 LYS 8 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 2wpyA1 LYS 8 HB3 0.00 0.08 0.17 -0.04 1.79 2.00 2wpyA1 LYS 8 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 2wpyA1 LYS 8 HG3 0.01 -0.03 -0.10 -0.04 1.46 1.29 2wpyA1 LYS 8 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2wpyA1 LYS 8 HD3 0.00 -0.04 0.11 -0.04 1.68 1.72 2wpyA1 LYS 8 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2wpyA1 LYS 8 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2wpyA1 VAL 9 H 0.00 0.65 -0.01 -0.55 8.24 8.34 2wpyA1 VAL 9 HA 0.01 -0.01 0.51 -0.75 4.13 3.88 2wpyA1 VAL 9 HB 0.00 0.09 0.19 -0.04 2.12 2.36 2wpyA1 VAL 9 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.88 2wpyA1 VAL 9 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 2wpyA1 GLU 10 H 0.00 0.61 -0.15 -0.55 8.60 8.52 2wpyA1 GLU 10 HA 0.00 -0.02 0.39 -0.75 4.29 3.91 2wpyA1 GLU 10 HB2 0.00 0.15 0.19 -0.04 2.09 2.39 2wpyA1 GLU 10 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 2wpyA1 GLU 10 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.29 2wpyA1 GLU 10 HG3 0.00 0.16 0.10 -0.04 2.34 2.55 2wpyA1 GLU 11 H 0.01 0.45 -0.21 -0.55 8.60 8.29 2wpyA1 GLU 11 HA 0.01 0.02 0.56 -0.75 4.29 4.13 2wpyA1 GLU 11 HB2 0.01 0.14 0.17 -0.04 2.09 2.37 2wpyA1 GLU 11 HB3 0.01 -0.07 0.01 -0.04 1.99 1.89 2wpyA1 GLU 11 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 2wpyA1 GLU 11 HG3 0.00 0.16 0.11 -0.04 2.34 2.58 2wpyA1 LEU 12 H 0.01 0.63 -0.02 -0.55 8.37 8.45 2wpyA1 LEU 12 HA 0.02 0.01 0.64 -0.75 4.35 4.26 2wpyA1 LEU 12 HB2 0.01 0.07 0.21 -0.04 1.64 1.90 2wpyA1 LEU 12 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2wpyA1 LEU 12 HG 0.01 0.16 0.07 -0.04 1.64 1.84 2wpyA1 LEU 12 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2wpyA1 LEU 12 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2wpyA1 LEU 13 H 0.02 0.77 0.03 -0.55 8.37 8.65 2wpyA1 LEU 13 HA 0.04 -0.02 0.44 -0.75 4.35 4.05 2wpyA1 LEU 13 HB2 0.02 0.20 0.13 -0.04 1.64 1.95 2wpyA1 LEU 13 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2wpyA1 LEU 13 HG 0.01 0.26 -0.01 -0.04 1.64 1.86 2wpyA1 LEU 13 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 2wpyA1 LEU 13 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 2wpyA1 SER 14 H 0.04 0.38 -0.33 -0.55 8.46 8.00 2wpyA1 SER 14 HA 0.11 0.02 0.41 -0.75 4.49 4.28 2wpyA1 SER 14 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 2wpyA1 SER 14 HB3 0.03 0.00 0.18 -0.04 3.93 4.11 2wpyA1 LYS 15 H 0.05 0.48 -0.01 -0.55 8.42 8.38 2wpyA1 LYS 15 HA 0.08 0.01 0.50 -0.75 4.32 4.17 2wpyA1 LYS 15 HB2 0.04 0.10 0.22 -0.04 1.87 2.19 2wpyA1 LYS 15 HB3 0.04 -0.05 0.04 -0.04 1.79 1.79 2wpyA1 LYS 15 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 2wpyA1 LYS 15 HG3 0.02 0.15 0.14 -0.04 1.46 1.73 2wpyA1 LYS 15 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2wpyA1 LYS 15 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2wpyA1 LYS 15 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2wpyA1 LYS 15 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2wpyA1 VAL 16 H 0.07 0.69 -0.08 -0.55 8.24 8.37 2wpyA1 VAL 16 HA 0.05 0.01 0.52 -0.75 4.13 3.96 2wpyA1 VAL 16 HB 0.07 0.10 0.14 -0.04 2.12 2.38 2wpyA1 VAL 16 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.88 2wpyA1 VAL 16 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 2wpyA1 TYR 17 H 0.19 0.54 -0.09 -0.55 8.29 8.38 2wpyA1 TYR 17 HA 0.01 -0.01 0.46 -0.75 4.56 4.27 2wpyA1 TYR 17 HB2 0.02 0.05 0.18 -0.04 3.06 3.26 2wpyA1 TYR 17 HB3 0.04 0.12 0.22 -0.04 2.98 3.32 2wpyA1 TYR 17 HD2 0.03 0.01 0.02 -0.04 7.15 7.17 2wpyA1 TYR 17 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 2wpyA1 HIS 18 H 0.18 0.63 -0.09 -0.55 8.41 8.59 2wpyA1 HIS 18 HA -0.19 -0.01 0.43 -0.75 4.63 4.10 2wpyA1 HIS 18 HB2 0.01 0.06 0.15 -0.04 3.26 3.45 2wpyA1 HIS 18 HB3 -0.01 0.12 0.19 -0.04 3.20 3.45 2wpyA1 HIS 18 HD2 -0.02 0.02 -0.09 -0.04 6.97 6.83 2wpyA1 HIS 18 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69 2wpyA1 ASN 19 H 0.04 0.65 -0.09 -0.55 8.53 8.58 2wpyA1 ASN 19 HA -0.10 -0.02 0.53 -0.75 4.76 4.41 2wpyA1 ASN 19 HB2 0.01 0.14 0.24 -0.04 2.88 3.22 2wpyA1 ASN 19 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.69 2wpyA1 ASN 19 HD21 0.03 -0.05 -0.01 -0.04 7.03 6.96 2wpyA1 ASN 19 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 2wpyA1 GLU 20 H -0.07 0.67 -0.06 -0.55 8.60 8.59 2wpyA1 GLU 20 HA -0.06 -0.02 0.45 -0.75 4.29 3.91 2wpyA1 GLU 20 HB2 -0.12 0.16 0.21 -0.04 2.09 2.30 2wpyA1 GLU 20 HB3 -0.04 -0.07 0.04 -0.04 1.99 1.88 2wpyA1 GLU 20 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2wpyA1 GLU 20 HG3 0.01 0.24 0.07 -0.04 2.34 2.62 2wpyA1 ASN 21 H -0.34 0.58 -0.12 -0.55 8.53 8.10 2wpyA1 ASN 21 HA -0.20 -0.00 0.40 -0.75 4.76 4.21 2wpyA1 ASN 21 HB2 -0.40 0.17 0.20 -0.04 2.88 2.81 2wpyA1 ASN 21 HB3 -0.23 -0.06 -0.00 -0.04 2.79 2.45 2wpyA1 ASN 21 HD21 -0.95 -0.05 -0.05 -0.04 7.03 5.94 2wpyA1 ASN 21 HD22 -0.33 -0.02 -0.00 -0.04 7.74 7.35 2wpyA1 GLU 22 H -0.31 0.60 0.01 -0.55 8.60 8.36 2wpyA1 GLU 22 HA -0.15 0.00 0.57 -0.75 4.29 3.96 2wpyA1 GLU 22 HB2 -0.19 0.10 0.20 -0.04 2.09 2.16 2wpyA1 GLU 22 HB3 -0.12 -0.05 0.03 -0.04 1.99 1.81 2wpyA1 GLU 22 HG2 -0.74 0.24 0.09 -0.04 2.34 1.88 2wpyA1 GLU 22 HG3 -0.22 -0.04 0.02 -0.04 2.34 2.05 2wpyA1 VAL 23 H -0.11 0.67 -0.09 -0.55 8.24 8.16 2wpyA1 VAL 23 HA -0.05 -0.01 0.55 -0.75 4.13 3.87 2wpyA1 VAL 23 HB -0.06 0.15 0.19 -0.04 2.12 2.36 2wpyA1 VAL 23 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 2wpyA1 VAL 23 HG23 -0.04 0.00 0.04 -0.04 0.95 0.91 2wpyA1 ALA 24 H -0.08 0.58 -0.11 -0.55 8.40 8.24 2wpyA1 ALA 24 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 2wpyA1 ALA 24 HB3 -0.05 0.05 0.16 -0.04 1.41 1.52 2wpyA1 ARG 25 H -0.07 0.51 -0.10 -0.55 8.46 8.25 2wpyA1 ARG 25 HA -0.03 0.01 0.51 -0.75 4.34 4.08 2wpyA1 ARG 25 HB2 -0.05 0.03 0.15 -0.04 1.90 1.99 2wpyA1 ARG 25 HB3 -0.06 0.13 0.20 -0.04 1.80 2.03 2wpyA1 ARG 25 HG2 -0.03 -0.03 -0.17 -0.04 1.67 1.40 2wpyA1 ARG 25 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.62 2wpyA1 ARG 25 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.16 2wpyA1 ARG 25 HD3 -0.04 0.02 0.01 -0.04 3.22 3.16 2wpyA1 LEU 26 H -0.04 0.62 -0.05 -0.55 8.37 8.35 2wpyA1 LEU 26 HA -0.02 -0.01 0.44 -0.75 4.35 4.00 2wpyA1 LEU 26 HB2 -0.03 0.10 0.19 -0.04 1.64 1.85 2wpyA1 LEU 26 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.53 2wpyA1 LEU 26 HG -0.04 0.11 0.09 -0.04 1.64 1.76 2wpyA1 LEU 26 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2wpyA1 LEU 26 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2wpyA1 LYS 27 H -0.03 0.58 -0.29 -0.55 8.42 8.12 2wpyA1 LYS 27 HA -0.01 -0.03 0.38 -0.75 4.32 3.90 2wpyA1 LYS 27 HB2 -0.02 0.20 0.19 -0.04 1.87 2.20 2wpyA1 LYS 27 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.74 2wpyA1 LYS 27 HG2 -0.01 -0.11 0.04 -0.04 1.46 1.33 2wpyA1 LYS 27 HG3 -0.02 0.18 0.04 -0.04 1.46 1.62 2wpyA1 LYS 27 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 2wpyA1 LYS 27 HD3 -0.02 0.03 -0.02 -0.04 1.68 1.63 2wpyA1 LYS 27 HE2 -0.01 0.09 0.00 -0.04 2.99 3.03 2wpyA1 LYS 27 HE3 -0.01 -0.09 0.01 -0.04 2.99 2.86 2wpyA1 LYS 28 H -0.02 0.44 -0.14 -0.55 8.42 8.14 2wpyA1 LYS 28 HA -0.01 0.02 0.52 -0.75 4.32 4.10 2wpyA1 LYS 28 HB2 -0.02 0.07 0.19 -0.04 1.87 2.08 2wpyA1 LYS 28 HB3 -0.02 0.13 0.23 -0.04 1.79 2.10 2wpyA1 LYS 28 HG2 -0.01 -0.00 -0.06 -0.04 1.46 1.35 2wpyA1 LYS 28 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2wpyA1 LYS 28 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 2wpyA1 LYS 28 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2wpyA1 LYS 28 HE2 -0.02 0.08 0.07 -0.04 2.99 3.09 2wpyA1 LYS 28 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2wpyA1 LEU 29 H -0.02 0.52 -0.05 -0.55 8.37 8.28 2wpyA1 LEU 29 HA -0.01 0.02 0.34 -0.75 4.35 3.94 2wpyA1 LEU 29 HB2 -0.01 0.08 0.12 -0.04 1.64 1.78 2wpyA1 LEU 29 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 2wpyA1 LEU 29 HG -0.02 0.16 0.01 -0.04 1.64 1.75 2wpyA1 LEU 29 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2wpyA1 LEU 29 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2wpyA1 VAL 30 H -0.01 0.38 -0.27 -0.55 8.24 7.79 2wpyA1 VAL 30 HA -0.01 0.08 0.73 -0.75 4.13 4.18 2wpyA1 VAL 30 HB -0.01 0.02 0.03 -0.04 2.12 2.13 2wpyA1 VAL 30 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 2wpyA1 VAL 30 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 2wpyA1 GLY 31 H -0.01 0.24 -0.27 -0.55 8.43 7.85 2wpyA1 GLY 31 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 2wpyA1 GLY 31 HA3 -0.01 0.02 0.70 -0.51 4.01 4.21 2wpyA1 GLU 32 H -0.01 0.60 0.12 -0.55 8.60 8.76 2wpyA1 GLU 32 HA -0.01 0.22 0.62 -0.75 4.29 4.37 2wpyA1 GLU 32 HB2 -0.01 0.04 -0.10 -0.04 2.09 1.98 2wpyA1 GLU 32 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03