============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 10 0.840 -29.249 25.798 8.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4iA3 MET 1 HA -0.00 -0.01 0.16 -0.75 4.52 3.91 1b4iA3 MET 1 HB2 -0.00 0.26 0.03 -0.04 2.15 2.39 1b4iA3 MET 1 HB3 -0.01 -0.15 -0.13 -0.04 2.03 1.71 1b4iA3 MET 1 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.55 1b4iA3 MET 1 HG3 -0.00 -0.05 0.05 -0.04 2.56 2.52 1b4iA3 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1b4iA3 ILE 2 H -0.00 0.21 0.02 -0.55 8.25 7.92 1b4iA3 ILE 2 HA 0.00 -0.04 0.85 -0.75 4.18 4.24 1b4iA3 ILE 2 HB -0.00 0.00 0.14 -0.04 1.89 1.99 1b4iA3 ILE 2 HG12 0.00 -0.03 -0.67 -0.04 1.49 0.75 1b4iA3 ILE 2 HG13 0.00 0.02 -0.08 -0.04 1.21 1.11 1b4iA3 ILE 2 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 1b4iA3 ILE 2 HD13 0.00 -0.02 0.07 -0.04 0.88 0.89 1b4iA3 SER 3 H 0.00 0.12 -0.05 -0.55 8.46 7.98 1b4iA3 SER 3 HA -0.01 0.16 0.45 -0.75 4.49 4.34 1b4iA3 SER 3 HB2 -0.01 0.14 -0.40 -0.04 3.95 3.64 1b4iA3 SER 3 HB3 -0.02 -0.07 -0.18 -0.04 3.93 3.63 1b4iA3 SER 4 H -0.01 0.17 -0.06 -0.55 8.46 8.01 1b4iA3 SER 4 HA 0.01 0.29 0.87 -0.75 4.49 4.90 1b4iA3 SER 4 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 1b4iA3 SER 4 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 1b4iA3 VAL 5 H 0.02 0.25 -0.02 -0.55 8.24 7.93 1b4iA3 VAL 5 HA 0.04 -0.20 0.38 -0.75 4.13 3.60 1b4iA3 VAL 5 HB 0.10 -0.14 0.03 -0.04 2.12 2.07 1b4iA3 VAL 5 HG13 0.04 0.08 -0.26 -0.04 0.97 0.79 1b4iA3 VAL 5 HG23 0.21 0.03 -0.06 -0.04 0.95 1.08 1b4iA3 CYS 6 H -0.16 -0.07 -0.02 -0.55 8.50 7.71 1b4iA3 CYS 6 HA -0.17 0.22 0.50 -0.75 4.58 4.38 1b4iA3 CYS 6 HB2 -0.21 -0.07 0.03 -0.04 2.97 2.68 1b4iA3 CYS 6 HB3 -0.16 -0.01 0.16 -0.04 2.97 2.92 1b4iA3 VAL 7 H -0.25 0.24 0.14 -0.55 8.24 7.82 1b4iA3 VAL 7 HA -0.74 0.11 0.73 -0.75 4.13 3.47 1b4iA3 VAL 7 HB -0.10 0.04 -0.04 -0.04 2.12 1.99 1b4iA3 VAL 7 HG13 0.03 0.00 0.06 -0.04 0.97 1.02 1b4iA3 VAL 7 HG23 -0.12 0.06 -0.27 -0.04 0.95 0.58 1b4iA3 SER 8 H 0.08 0.15 0.09 -0.55 8.46 8.23 1b4iA3 SER 8 HA 0.07 0.06 0.30 -0.75 4.49 4.15 1b4iA3 SER 8 HB2 0.00 -0.04 -0.07 -0.04 3.95 3.79 1b4iA3 SER 8 HB3 -0.02 0.19 -0.09 -0.04 3.93 3.96 1b4iA3 SER 9 H 0.17 -0.06 -0.41 -0.55 8.46 7.62 1b4iA3 SER 9 HA 0.06 0.15 0.52 -0.75 4.49 4.45 1b4iA3 SER 9 HB2 -0.01 0.19 -0.09 -0.04 3.95 3.99 1b4iA3 SER 9 HB3 -0.07 -0.13 -0.24 -0.04 3.93 3.45 1b4iA3 TYR 10 H 0.14 0.01 -0.12 -0.55 8.29 7.77 1b4iA3 TYR 10 HA 0.00 0.10 0.33 -0.75 4.56 4.24 1b4iA3 TYR 10 HB2 0.00 -0.07 0.14 -0.04 3.06 3.10 1b4iA3 TYR 10 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 1b4iA3 TYR 10 HD2 0.00 -0.11 -0.17 -0.04 7.15 6.84 1b4iA3 TYR 10 HE2 0.00 0.01 -0.13 -0.04 6.85 6.68 1b4iA3 ARG 11 H -0.03 0.08 0.15 -0.55 8.46 8.11 1b4iA3 ARG 11 HA -0.08 0.14 0.42 -0.75 4.34 4.07 1b4iA3 ARG 11 HB2 -0.14 -0.06 0.13 -0.04 1.90 1.79 1b4iA3 ARG 11 HB3 -0.11 0.02 0.04 -0.04 1.80 1.71 1b4iA3 ARG 11 HG2 -0.02 -0.09 0.12 -0.04 1.67 1.64 1b4iA3 ARG 11 HG3 -0.03 0.17 0.12 -0.04 1.67 1.88 1b4iA3 ARG 11 HD2 -0.03 -0.00 0.05 -0.04 3.22 3.20 1b4iA3 ARG 11 HD3 -0.01 0.04 0.02 -0.04 3.22 3.23 1b4iA3 GLY 12 H -1.09 -0.01 -0.20 -0.55 8.43 6.58 1b4iA3 GLY 12 HA2 -0.80 0.02 0.25 -0.51 4.01 2.97 1b4iA3 GLY 12 HA3 -0.35 0.18 0.60 -0.51 4.01 3.93 1b4iA3 ARG 13 H -0.10 0.19 0.11 -0.55 8.46 8.10 1b4iA3 ARG 13 HA 0.15 0.08 0.35 -0.75 4.34 4.16 1b4iA3 ARG 13 HB2 0.09 -0.04 0.12 -0.04 1.90 2.03 1b4iA3 ARG 13 HB3 0.07 0.07 0.03 -0.04 1.80 1.92 1b4iA3 ARG 13 HG2 0.49 -0.01 0.02 -0.04 1.67 2.12 1b4iA3 ARG 13 HG3 0.18 -0.00 0.03 -0.04 1.67 1.84 1b4iA3 ARG 13 HD2 0.08 -0.00 0.03 -0.04 3.22 3.28 1b4iA3 ARG 13 HD3 0.15 -0.00 0.02 -0.04 3.22 3.34 1b4iA3 LYS 14 H -0.13 -0.05 -0.78 -0.55 8.42 6.90 1b4iA3 LYS 14 HA -0.03 0.06 0.16 -0.75 4.32 3.76 1b4iA3 LYS 14 HB2 -0.08 0.05 -0.03 -0.04 1.87 1.76 1b4iA3 LYS 14 HB3 -0.04 0.03 0.03 -0.04 1.79 1.77 1b4iA3 LYS 14 HG2 -0.10 -0.07 -0.06 -0.04 1.46 1.18 1b4iA3 LYS 14 HG3 -0.06 0.05 -0.02 -0.04 1.46 1.40 1b4iA3 LYS 14 HD2 -0.03 0.06 -0.05 -0.04 1.69 1.64 1b4iA3 LYS 14 HD3 -0.04 -0.12 -0.09 -0.04 1.68 1.39 1b4iA3 LYS 14 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1b4iA3 LYS 14 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1b4iA3 GLY 16 H -0.03 0.03 -0.04 -0.55 8.43 7.85 1b4iA3 GLY 16 HA2 0.15 -0.19 0.23 -0.51 4.01 3.69 1b4iA3 GLY 16 HA3 0.10 0.07 0.10 -0.51 4.01 3.78 1b4iA3 ASN 17 H 0.09 0.00 0.14 -0.55 8.53 8.21 1b4iA3 ASN 17 HA 0.03 -0.06 0.68 -0.75 4.76 4.66 1b4iA3 ASN 17 HB2 0.05 -0.21 0.23 -0.04 2.88 2.91 1b4iA3 ASN 17 HB3 0.03 0.34 0.01 -0.04 2.79 3.13 1b4iA3 ASN 17 HD21 0.02 0.55 0.10 -0.04 7.03 7.66 1b4iA3 ASN 17 HD22 0.02 0.13 -0.12 -0.04 7.74 7.72 1b4iA3 LYS 18 H 0.02 0.09 0.30 -0.55 8.42 8.28 1b4iA3 LYS 18 HA 0.02 0.11 0.71 -0.75 4.32 4.40 1b4iA3 LYS 18 HB2 0.01 0.06 0.21 -0.04 1.87 2.11 1b4iA3 LYS 18 HB3 0.01 -0.00 0.16 -0.04 1.79 1.92 1b4iA3 LYS 18 HG2 0.02 -0.00 -0.11 -0.04 1.46 1.33 1b4iA3 LYS 18 HG3 0.02 0.06 -0.00 -0.04 1.46 1.49 1b4iA3 LYS 18 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1b4iA3 LYS 18 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1b4iA3 LYS 18 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 1b4iA3 LYS 18 HE3 0.01 -0.01 0.06 -0.04 2.99 3.00 1b4iA3 PRO 19 HA 0.01 0.06 0.35 -0.51 4.44 4.35 1b4iA3 PRO 19 HB2 0.00 -0.01 0.02 -0.04 2.28 2.26 1b4iA3 PRO 19 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 1b4iA3 PRO 19 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 1b4iA3 PRO 19 HG3 0.01 0.01 0.09 -0.04 2.03 2.09 1b4iA3 PRO 19 HD2 0.01 0.08 0.23 -0.04 3.68 3.95 1b4iA3 PRO 19 HD3 0.01 0.10 0.20 -0.04 3.65 3.91 1b4iA3 PRO 20 HA 0.00 0.25 0.74 -0.51 4.44 4.92 1b4iA3 PRO 20 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 1b4iA3 PRO 20 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1b4iA3 PRO 20 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1b4iA3 PRO 20 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 1b4iA3 PRO 20 HD2 0.01 0.08 0.07 -0.04 3.68 3.80 1b4iA3 PRO 20 HD3 0.01 0.13 -0.10 -0.04 3.65 3.64 1b4iA3 LYS 22 H 0.01 0.17 0.03 -0.55 8.42 8.07 1b4iA3 LYS 22 HA 0.01 -0.07 0.37 -0.75 4.32 3.88 1b4iA3 LYS 22 HB2 0.01 -0.07 0.15 -0.04 1.87 1.92 1b4iA3 LYS 22 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 1b4iA3 LYS 22 HG2 0.01 0.34 -0.14 -0.04 1.46 1.62 1b4iA3 LYS 22 HG3 0.01 -0.10 -0.52 -0.04 1.46 0.82 1b4iA3 LYS 22 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1b4iA3 LYS 22 HD3 0.01 -0.18 0.04 -0.04 1.68 1.50 1b4iA3 LYS 22 HE2 0.01 -0.28 0.01 -0.04 2.99 2.68 1b4iA3 LYS 22 HE3 0.01 0.22 -0.10 -0.04 2.99 3.08 1b4iA3 THR 23 H 0.01 0.07 0.22 -0.55 8.28 8.03 1b4iA3 THR 23 HA 0.01 0.22 0.84 -0.75 4.39 4.71 1b4iA3 THR 23 HB 0.00 -0.02 0.02 -0.04 4.32 4.28 1b4iA3 THR 23 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 1b4iA3 CYS 24 H 0.01 -0.01 0.13 -0.55 8.50 8.08 1b4iA3 CYS 24 HA -0.00 0.09 0.29 -0.75 4.58 4.21 1b4iA3 CYS 24 HB2 0.02 -0.11 -0.22 -0.04 2.97 2.62 1b4iA3 CYS 24 HB3 0.00 -0.11 -0.13 -0.04 2.97 2.70 1b4iA3 LEU 25 H 0.03 0.03 -0.21 -0.55 8.37 7.67 1b4iA3 LEU 25 HA 0.02 0.05 0.57 -0.75 4.35 4.24 1b4iA3 LEU 25 HB2 0.05 0.13 0.21 -0.04 1.64 1.99 1b4iA3 LEU 25 HB3 0.09 -0.16 0.14 -0.04 1.64 1.67 1b4iA3 LEU 25 HG 0.08 0.00 0.08 -0.04 1.64 1.76 1b4iA3 LEU 25 HD13 0.17 0.05 0.13 -0.04 0.93 1.25 1b4iA3 LEU 25 HD23 0.13 -0.01 0.01 -0.04 0.89 0.98 1b4iA3 LYS 26 H 0.02 0.05 -0.13 -0.55 8.42 7.81 1b4iA3 LYS 26 HA 0.01 0.07 0.20 -0.75 4.32 3.85 1b4iA3 LYS 26 HB2 0.01 0.22 -0.67 -0.04 1.87 1.38 1b4iA3 LYS 26 HB3 0.01 0.02 0.14 -0.04 1.79 1.91 1b4iA3 LYS 26 HG2 0.01 0.02 0.10 -0.04 1.46 1.55 1b4iA3 LYS 26 HG3 0.01 0.02 0.07 -0.04 1.46 1.51 1b4iA3 LYS 26 HD2 0.00 -0.04 0.04 -0.04 1.69 1.66 1b4iA3 LYS 26 HD3 0.00 0.01 0.07 -0.04 1.68 1.72 1b4iA3 LYS 26 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1b4iA3 LYS 26 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1b4iA3 GLU 27 H 0.03 -0.32 -0.52 -0.55 8.60 7.24 1b4iA3 GLU 27 HA 0.02 0.18 0.58 -0.75 4.29 4.32 1b4iA3 GLU 27 HB2 0.02 0.01 0.02 -0.04 2.09 2.11 1b4iA3 GLU 27 HB3 0.02 0.21 -0.39 -0.04 1.99 1.79 1b4iA3 GLU 27 HG2 0.05 -0.12 -0.23 -0.04 2.34 2.01 1b4iA3 GLU 27 HG3 0.04 0.07 -0.18 -0.04 2.34 2.23 1b4iA3 GLU 28 H 0.05 -0.20 -0.01 -0.55 8.60 7.90 1b4iA3 GLU 28 HA 0.02 0.24 0.64 -0.75 4.29 4.43 1b4iA3 GLU 28 HB2 0.07 0.06 -0.11 -0.04 2.09 2.07 1b4iA3 GLU 28 HB3 0.08 -0.18 0.17 -0.04 1.99 2.02 1b4iA3 GLU 28 HG2 0.00 0.08 -0.32 -0.04 2.34 2.06 1b4iA3 GLU 28 HG3 -0.01 0.11 -0.11 -0.04 2.34 2.29 1b4iA3 MET 29 H 0.03 -0.06 0.11 -0.55 8.47 8.01 1b4iA3 MET 29 HA 0.01 0.62 0.69 -0.75 4.52 5.08 1b4iA3 MET 29 HB2 0.00 -0.15 -0.41 -0.04 2.15 1.56 1b4iA3 MET 29 HB3 -0.00 0.09 -0.42 -0.04 2.03 1.65 1b4iA3 MET 29 HG2 -0.00 -0.07 -0.16 -0.04 2.63 2.36 1b4iA3 MET 29 HG3 0.03 -0.05 0.01 -0.04 2.56 2.51 1b4iA3 MET 29 HE3 0.02 0.08 -0.26 -0.04 2.10 1.89 1b4iA3 ALA 30 H 0.01 0.88 0.25 -0.55 8.40 9.00 1b4iA3 ALA 30 HA 0.01 0.10 0.55 -0.75 4.34 4.25 1b4iA3 ALA 30 HB3 0.01 0.04 0.08 -0.04 1.41 1.50