============================================================================= 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 7 0.840 -3.931 15.879 1.384 -99.200 -91.000 TYR 10 0.840 -5.360 6.089 6.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iwfA1 MET 1 HA -0.02 -0.06 0.18 -0.75 4.52 3.86 1iwfA1 MET 1 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.10 1iwfA1 MET 1 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.99 1iwfA1 MET 1 HG2 -0.01 0.01 0.04 -0.04 2.63 2.62 1iwfA1 MET 1 HG3 -0.01 -0.00 0.05 -0.04 2.56 2.55 1iwfA1 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1iwfA1 GLY 2 H -0.02 0.13 0.02 -0.55 8.43 8.02 1iwfA1 GLY 2 HA2 -0.02 0.01 0.38 -0.51 4.01 3.88 1iwfA1 GLY 2 HA3 -0.02 0.18 0.69 -0.51 4.01 4.35 1iwfA1 LYS 3 H -0.03 0.44 -0.16 -0.55 8.42 8.12 1iwfA1 LYS 3 HA -0.03 0.07 0.53 -0.75 4.32 4.14 1iwfA1 LYS 3 HB2 -0.04 0.01 0.04 -0.04 1.87 1.83 1iwfA1 LYS 3 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 1iwfA1 LYS 3 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1iwfA1 LYS 3 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 1iwfA1 LYS 3 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1iwfA1 LYS 3 HD3 -0.02 0.12 0.12 -0.04 1.68 1.85 1iwfA1 LYS 3 HE2 -0.02 -0.00 0.02 -0.04 2.99 2.95 1iwfA1 LYS 3 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1iwfA1 ALA 4 H -0.04 -0.02 -0.39 -0.55 8.40 7.41 1iwfA1 ALA 4 HA -0.05 -0.03 0.29 -0.75 4.34 3.79 1iwfA1 ALA 4 HB3 -0.05 0.03 -0.12 -0.04 1.41 1.23 1iwfA1 GLU 5 H -0.09 0.16 0.15 -0.55 8.60 8.27 1iwfA1 GLU 5 HA -0.15 0.18 0.82 -0.75 4.29 4.38 1iwfA1 GLU 5 HB2 -0.11 -0.02 0.00 -0.04 2.09 1.93 1iwfA1 GLU 5 HB3 -0.18 0.02 0.07 -0.04 1.99 1.86 1iwfA1 GLU 5 HG2 -0.15 0.04 -0.07 -0.04 2.34 2.12 1iwfA1 GLU 5 HG3 -0.09 -0.08 -0.64 -0.04 2.34 1.48 1iwfA1 ASN 6 H -0.22 0.07 0.12 -0.55 8.53 7.95 1iwfA1 ASN 6 HA -0.58 0.23 0.76 -0.75 4.76 4.41 1iwfA1 ASN 6 HB2 -0.19 0.06 0.06 -0.04 2.88 2.78 1iwfA1 ASN 6 HB3 -0.17 -0.19 -0.01 -0.04 2.79 2.38 1iwfA1 ASN 6 HD21 -0.06 -0.00 -0.03 -0.04 7.03 6.90 1iwfA1 ASN 6 HD22 -0.04 0.07 -0.01 -0.04 7.74 7.72 1iwfA1 TYR 7 H -0.93 0.10 0.12 -0.55 8.29 7.03 1iwfA1 TYR 7 HA 0.02 0.23 0.73 -0.75 4.56 4.79 1iwfA1 TYR 7 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 1iwfA1 TYR 7 HB3 0.02 0.07 0.07 -0.04 2.98 3.09 1iwfA1 TYR 7 HD2 0.01 -0.00 0.02 -0.04 7.15 7.14 1iwfA1 TYR 7 HE2 0.00 0.04 0.01 -0.04 6.85 6.86 1iwfA1 GLU 8 H 0.25 0.08 0.02 -0.55 8.60 8.40 1iwfA1 GLU 8 HA 0.16 0.23 0.81 -0.75 4.29 4.73 1iwfA1 GLU 8 HB2 0.12 0.02 0.16 -0.04 2.09 2.34 1iwfA1 GLU 8 HB3 0.09 0.09 0.10 -0.04 1.99 2.22 1iwfA1 GLU 8 HG2 0.08 0.07 -0.06 -0.04 2.34 2.39 1iwfA1 GLU 8 HG3 0.16 0.00 -0.69 -0.04 2.34 1.78 1iwfA1 LEU 9 H 0.11 0.15 -0.31 -0.55 8.37 7.77 1iwfA1 LEU 9 HA 0.07 0.24 0.67 -0.75 4.35 4.57 1iwfA1 LEU 9 HB2 -0.04 -0.05 0.05 -0.04 1.64 1.56 1iwfA1 LEU 9 HB3 -0.01 -0.12 0.15 -0.04 1.64 1.62 1iwfA1 LEU 9 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 1iwfA1 LEU 9 HD13 0.06 -0.01 -0.27 -0.04 0.93 0.67 1iwfA1 LEU 9 HD23 0.02 0.01 0.01 -0.04 0.89 0.90 1iwfA1 TYR 10 H 0.32 0.12 0.04 -0.55 8.29 8.21 1iwfA1 TYR 10 HA -0.00 0.17 0.45 -0.75 4.56 4.43 1iwfA1 TYR 10 HB2 -0.01 0.03 0.14 -0.04 3.06 3.18 1iwfA1 TYR 10 HB3 -0.01 0.00 0.10 -0.04 2.98 3.03 1iwfA1 TYR 10 HD2 -0.01 -0.15 -0.06 -0.04 7.15 6.89 1iwfA1 TYR 10 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.80 1iwfA1 GLN 11 H 0.23 -0.02 -1.06 -0.55 8.47 7.08 1iwfA1 GLN 11 HA -0.32 0.14 0.53 -0.75 4.36 3.95 1iwfA1 GLN 11 HB2 0.12 -0.11 -0.01 -0.04 2.15 2.11 1iwfA1 GLN 11 HB3 0.01 0.04 0.13 -0.04 2.02 2.17 1iwfA1 GLN 11 HG2 -0.08 0.01 0.08 -0.04 2.40 2.36 1iwfA1 GLN 11 HG3 -0.23 -0.00 -0.03 -0.04 2.39 2.09 1iwfA1 GLN 11 HE21 0.02 -0.02 0.05 -0.04 6.97 6.98 1iwfA1 GLN 11 HE22 0.06 0.01 0.03 -0.04 7.69 7.75 1iwfA1 VAL 12 H -0.03 0.19 -1.12 -0.55 8.24 6.73 1iwfA1 VAL 12 HA -0.01 0.16 0.73 -0.75 4.13 4.26 1iwfA1 VAL 12 HB 0.02 0.06 -0.02 -0.04 2.12 2.14 1iwfA1 VAL 12 HG13 0.02 0.01 -0.00 -0.04 0.97 0.96 1iwfA1 VAL 12 HG23 0.01 -0.00 0.00 -0.04 0.95 0.91 1iwfA1 GLU 13 H -0.05 0.22 -0.27 -0.55 8.60 7.96 1iwfA1 GLU 13 HA -0.04 0.00 0.30 -0.75 4.29 3.79 1iwfA1 GLU 13 HB2 -0.02 -0.07 -0.06 -0.04 2.09 1.90 1iwfA1 GLU 13 HB3 -0.01 0.13 -0.08 -0.04 1.99 1.98 1iwfA1 GLU 13 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.33 1iwfA1 GLU 13 HG3 -0.02 0.11 0.05 -0.04 2.34 2.44 1iwfA1 LEU 14 H -0.09 -0.03 -0.20 -0.55 8.37 7.49 1iwfA1 LEU 14 HA -0.03 0.05 0.24 -0.75 4.35 3.85 1iwfA1 LEU 14 HB2 -0.15 0.02 0.10 -0.04 1.64 1.57 1iwfA1 LEU 14 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.49 1iwfA1 LEU 14 HG -0.02 0.05 0.08 -0.04 1.64 1.70 1iwfA1 LEU 14 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.87 1iwfA1 LEU 14 HD23 0.01 -0.00 0.09 -0.04 0.89 0.95 1iwfA1 GLY 15 H -0.01 0.02 0.09 -0.55 8.43 7.98 1iwfA1 GLY 15 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1iwfA1 GLY 15 HA3 -0.02 -0.00 0.33 -0.51 4.01 3.81 1iwfA1 PRO 16 HA -0.01 0.18 0.41 -0.51 4.44 4.52 1iwfA1 PRO 16 HB2 -0.00 0.01 0.19 -0.04 2.28 2.44 1iwfA1 PRO 16 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1iwfA1 PRO 16 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 1iwfA1 PRO 16 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1iwfA1 PRO 16 HD2 -0.00 0.03 0.12 -0.04 3.68 3.79 1iwfA1 PRO 16 HD3 -0.00 0.05 0.16 -0.04 3.65 3.82 1iwfA1 GLY 17 H -0.01 0.51 0.01 -0.55 8.43 8.40 1iwfA1 GLY 17 HA2 -0.00 0.17 0.76 -0.51 4.01 4.42 1iwfA1 GLY 17 HA3 -0.01 -0.10 0.10 -0.51 4.01 3.50 1iwfA1 PRO 18 HA -0.01 0.10 0.45 -0.51 4.44 4.48 1iwfA1 PRO 18 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.31 1iwfA1 PRO 18 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1iwfA1 PRO 18 HG2 -0.00 -0.07 0.10 -0.04 2.03 2.02 1iwfA1 PRO 18 HG3 -0.00 0.04 0.01 -0.04 2.03 2.03 1iwfA1 PRO 18 HD2 -0.00 0.17 0.02 -0.04 3.68 3.83 1iwfA1 PRO 18 HD3 -0.00 0.07 -0.50 -0.04 3.65 3.18 1iwfA1 SER 19 H -0.00 0.04 0.05 -0.55 8.46 8.00 1iwfA1 SER 19 HA -0.00 -0.02 0.40 -0.75 4.49 4.11 1iwfA1 SER 19 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1iwfA1 SER 19 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1iwfA1 GLY 20 H -0.00 0.00 0.19 -0.55 8.43 8.08 1iwfA1 GLY 20 HA2 -0.00 -0.06 0.34 -0.51 4.01 3.77 1iwfA1 GLY 20 HA3 -0.00 0.01 0.44 -0.51 4.01 3.94 1iwfA1 ASP 21 H -0.00 0.02 0.13 -0.55 8.40 8.00 1iwfA1 ASP 21 HA -0.00 0.30 0.85 -0.75 4.63 5.01 1iwfA1 ASP 21 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.62 1iwfA1 ASP 21 HB3 -0.00 0.08 0.04 -0.04 2.70 2.78 1iwfA1 MET 22 H -0.01 0.12 0.16 -0.55 8.47 8.20 1iwfA1 MET 22 HA -0.00 0.22 0.83 -0.75 4.52 4.82 1iwfA1 MET 22 HB2 -0.01 0.15 -0.04 -0.04 2.15 2.21 1iwfA1 MET 22 HB3 -0.01 -0.03 0.02 -0.04 2.03 1.97 1iwfA1 MET 22 HG2 -0.00 -0.25 0.01 -0.04 2.63 2.35 1iwfA1 MET 22 HG3 -0.00 0.11 -0.10 -0.04 2.56 2.53 1iwfA1 MET 22 HE3 -0.00 -0.04 -0.00 -0.04 2.10 2.02 1iwfA1 ALA 23 H -0.00 0.14 0.01 -0.55 8.40 8.00 1iwfA1 ALA 23 HA -0.00 -0.04 0.33 -0.75 4.34 3.87 1iwfA1 ALA 23 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 1iwfA1 ALA 24 H -0.00 0.11 0.08 -0.55 8.40 8.05 1iwfA1 ALA 24 HA 0.00 0.27 0.75 -0.75 4.34 4.60 1iwfA1 ALA 24 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1iwfA1 LYS 25 H 0.00 -0.00 -0.42 -0.55 8.42 7.44 1iwfA1 LYS 25 HA 0.00 -0.03 0.24 -0.75 4.32 3.77 1iwfA1 LYS 25 HB2 0.00 0.17 -0.31 -0.04 1.87 1.69 1iwfA1 LYS 25 HB3 0.00 0.01 0.16 -0.04 1.79 1.92 1iwfA1 LYS 25 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 1iwfA1 LYS 25 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 1iwfA1 LYS 25 HD2 0.00 -0.05 -0.21 -0.04 1.69 1.39 1iwfA1 LYS 25 HD3 0.00 0.05 -0.26 -0.04 1.68 1.43 1iwfA1 LYS 25 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1iwfA1 LYS 25 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1iwfA1 MET 26 H 0.00 -0.08 -0.17 -0.55 8.47 7.68 1iwfA1 MET 26 HA 0.00 0.22 0.68 -0.75 4.52 4.67 1iwfA1 MET 26 HB2 0.00 0.11 -0.39 -0.04 2.15 1.83 1iwfA1 MET 26 HB3 0.01 -0.10 -0.00 -0.04 2.03 1.89 1iwfA1 MET 26 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.56 1iwfA1 MET 26 HG3 0.01 -0.03 -0.04 -0.04 2.56 2.46 1iwfA1 MET 26 HE3 0.00 -0.02 0.04 -0.04 2.10 2.08 1iwfA1 SER 27 H 0.01 0.08 0.00 -0.55 8.46 8.00 1iwfA1 SER 27 HA 0.01 0.25 0.89 -0.75 4.49 4.89 1iwfA1 SER 27 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1iwfA1 SER 27 HB3 0.02 0.07 -0.06 -0.04 3.93 3.92 1iwfA1 LYS 28 H 0.01 0.28 -0.12 -0.55 8.42 8.04 1iwfA1 LYS 28 HA 0.00 0.20 0.87 -0.75 4.32 4.63 1iwfA1 LYS 28 HB2 0.00 0.05 0.13 -0.04 1.87 2.00 1iwfA1 LYS 28 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 1iwfA1 LYS 28 HG2 0.00 -0.10 -0.32 -0.04 1.46 1.01 1iwfA1 LYS 28 HG3 0.00 0.01 -0.07 -0.04 1.46 1.37 1iwfA1 LYS 28 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 1iwfA1 LYS 28 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1iwfA1 LYS 28 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1iwfA1 LYS 28 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1iwfA1 LYS 29 H 0.00 0.30 -0.22 -0.55 8.42 7.96 1iwfA1 LYS 29 HA 0.01 0.17 0.83 -0.75 4.32 4.58 1iwfA1 LYS 29 HB2 0.02 -0.06 -0.10 -0.04 1.87 1.70 1iwfA1 LYS 29 HB3 0.02 0.07 0.16 -0.04 1.79 2.00 1iwfA1 LYS 29 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1iwfA1 LYS 29 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.38 1iwfA1 LYS 29 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1iwfA1 LYS 29 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 1iwfA1 LYS 29 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 1iwfA1 LYS 29 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1iwfA1 LYS 30 H 0.00 0.11 -0.26 -0.55 8.42 7.72 1iwfA1 LYS 30 HA -0.01 0.11 0.44 -0.75 4.32 4.11 1iwfA1 LYS 30 HB2 -0.00 -0.08 0.09 -0.04 1.87 1.84 1iwfA1 LYS 30 HB3 -0.00 0.10 -0.02 -0.04 1.79 1.82 1iwfA1 LYS 30 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1iwfA1 LYS 30 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 1iwfA1 LYS 30 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 1iwfA1 LYS 30 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1iwfA1 LYS 30 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1iwfA1 LYS 30 HE3 -0.02 0.03 -0.00 -0.04 2.99 2.96 1iwfA1 ALA 31 H 0.00 0.02 -0.12 -0.55 8.40 7.75 1iwfA1 ALA 31 HA 0.01 0.06 0.24 -0.75 4.34 3.89 1iwfA1 ALA 31 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 1iwfA1 GLY 32 H 0.01 0.08 0.02 -0.55 8.43 7.98 1iwfA1 GLY 32 HA2 0.00 0.07 0.44 -0.51 4.01 4.01 1iwfA1 GLY 32 HA3 0.00 -0.06 0.41 -0.51 4.01 3.85 1iwfA1 ARG 33 H 0.00 0.02 0.07 -0.55 8.46 8.01 1iwfA1 ARG 33 HA 0.00 0.22 0.71 -0.75 4.34 4.52 1iwfA1 ARG 33 HB2 0.00 -0.10 0.15 -0.04 1.90 1.91 1iwfA1 ARG 33 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 1iwfA1 ARG 33 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1iwfA1 ARG 33 HG3 0.00 0.00 -0.11 -0.04 1.67 1.53 1iwfA1 ARG 33 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 1iwfA1 ARG 33 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1iwfA1 GLY 34 H 0.00 0.12 0.03 -0.55 8.43 8.04 1iwfA1 GLY 34 HA2 0.01 0.04 0.12 -0.51 4.01 3.67 1iwfA1 GLY 34 HA3 0.01 0.21 0.37 -0.51 4.01 4.09