============================================================================= 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 10 0.840 15.673 -0.577 7.325 -99.200 -91.000 TYR 32 0.840 8.614 -3.629 14.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1txmA14 VAL 1 HA 0.01 -0.02 0.15 -0.75 4.13 3.51 1txmA14 VAL 1 HB 0.01 0.02 0.07 -0.04 2.12 2.18 1txmA14 VAL 1 HG13 0.01 -0.03 0.10 -0.04 0.97 1.01 1txmA14 VAL 1 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 1txmA14 SER 2 H 0.01 0.17 -0.02 -0.55 8.46 8.07 1txmA14 SER 2 HA 0.01 -0.23 -0.34 -0.75 4.49 3.18 1txmA14 SER 2 HB2 0.01 0.09 -0.23 -0.04 3.95 3.77 1txmA14 SER 2 HB3 0.01 0.05 0.01 -0.04 3.93 3.95 1txmA14 CYS 3 H 0.01 0.43 0.19 -0.55 8.50 8.58 1txmA14 CYS 3 HA 0.01 0.19 0.73 -0.75 4.58 4.75 1txmA14 CYS 3 HB2 0.02 -0.27 0.04 -0.04 2.97 2.72 1txmA14 CYS 3 HB3 0.02 0.17 -0.15 -0.04 2.97 2.97 1txmA14 THR 4 H 0.01 -0.02 0.12 -0.55 8.28 7.84 1txmA14 THR 4 HA 0.00 0.25 0.84 -0.75 4.39 4.72 1txmA14 THR 4 HB -0.00 -0.10 0.08 -0.04 4.32 4.26 1txmA14 THR 4 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1txmA14 GLY 5 H -0.00 -0.01 0.19 -0.55 8.43 8.05 1txmA14 GLY 5 HA2 -0.01 0.29 0.66 -0.51 4.01 4.44 1txmA14 GLY 5 HA3 -0.03 0.05 0.31 -0.51 4.01 3.83 1txmA14 SER 6 H -0.04 0.25 0.15 -0.55 8.46 8.27 1txmA14 SER 6 HA 0.05 0.12 0.19 -0.75 4.49 4.09 1txmA14 SER 6 HB2 -0.03 0.08 0.18 -0.04 3.95 4.14 1txmA14 SER 6 HB3 -0.16 -0.08 0.17 -0.04 3.93 3.82 1txmA14 LYS 7 H -0.20 0.12 -0.06 -0.55 8.42 7.73 1txmA14 LYS 7 HA -0.50 0.12 0.34 -0.75 4.32 3.52 1txmA14 LYS 7 HB2 -0.10 -0.03 -0.03 -0.04 1.87 1.67 1txmA14 LYS 7 HB3 -0.13 0.09 0.03 -0.04 1.79 1.74 1txmA14 LYS 7 HG2 -0.18 -0.10 0.09 -0.04 1.46 1.23 1txmA14 LYS 7 HG3 -0.13 0.07 0.03 -0.04 1.46 1.39 1txmA14 LYS 7 HD2 -0.21 0.05 0.03 -0.04 1.69 1.52 1txmA14 LYS 7 HD3 -0.32 0.05 0.03 -0.04 1.68 1.41 1txmA14 LYS 7 HE2 -1.17 -0.06 -0.17 -0.04 2.99 1.56 1txmA14 LYS 7 HE3 -0.39 -0.04 0.02 -0.04 2.99 2.54 1txmA14 ASP 8 H -0.04 -0.01 -0.69 -0.55 8.40 7.12 1txmA14 ASP 8 HA 0.01 0.14 0.50 -0.75 4.63 4.52 1txmA14 ASP 8 HB2 -0.00 -0.10 0.18 -0.04 2.71 2.75 1txmA14 ASP 8 HB3 0.01 0.18 0.23 -0.04 2.70 3.08 1txmA14 CYS 9 H 0.06 0.46 -0.04 -0.55 8.50 8.43 1txmA14 CYS 9 HA 0.07 0.06 0.44 -0.75 4.58 4.39 1txmA14 CYS 9 HB2 0.07 -0.07 0.10 -0.04 2.97 3.03 1txmA14 CYS 9 HB3 0.14 0.10 0.04 -0.04 2.97 3.21 1txmA14 TYR 10 H 0.24 0.24 -0.65 -0.55 8.29 7.56 1txmA14 TYR 10 HA 0.01 -0.01 0.41 -0.75 4.56 4.21 1txmA14 TYR 10 HB2 -0.00 0.24 0.14 -0.04 3.06 3.40 1txmA14 TYR 10 HB3 0.00 0.01 -0.04 -0.04 2.98 2.90 1txmA14 TYR 10 HD2 -0.00 0.05 -0.11 -0.04 7.15 7.05 1txmA14 TYR 10 HE2 -0.02 -0.05 0.02 -0.04 6.85 6.76 1txmA14 ALA 11 H 0.12 0.33 -0.21 -0.55 8.40 8.09 1txmA14 ALA 11 HA 0.05 0.05 0.46 -0.75 4.34 4.15 1txmA14 ALA 11 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1txmA14 PRO 12 HA 0.02 0.11 0.47 -0.51 4.44 4.52 1txmA14 PRO 12 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 1txmA14 PRO 12 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 1txmA14 PRO 12 HG2 0.04 0.13 0.11 -0.04 2.03 2.27 1txmA14 PRO 12 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 1txmA14 PRO 12 HD2 0.07 -0.11 -0.53 -0.04 3.68 3.07 1txmA14 PRO 12 HD3 0.04 0.23 0.16 -0.04 3.65 4.05 1txmA14 CYS 13 H 0.03 0.51 -0.20 -0.55 8.50 8.29 1txmA14 CYS 13 HA -0.01 -0.05 0.35 -0.75 4.58 4.13 1txmA14 CYS 13 HB2 -0.02 0.07 0.11 -0.04 2.97 3.08 1txmA14 CYS 13 HB3 -0.04 0.08 0.26 -0.04 2.97 3.23 1txmA14 ARG 14 H -0.02 0.53 -0.33 -0.55 8.46 8.09 1txmA14 ARG 14 HA -0.04 -0.06 0.37 -0.75 4.34 3.86 1txmA14 ARG 14 HB2 -0.02 0.06 0.16 -0.04 1.90 2.06 1txmA14 ARG 14 HB3 0.01 0.08 0.19 -0.04 1.80 2.04 1txmA14 ARG 14 HG2 -0.00 0.05 -0.27 -0.04 1.67 1.41 1txmA14 ARG 14 HG3 -0.01 -0.03 -0.01 -0.04 1.67 1.57 1txmA14 ARG 14 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1txmA14 ARG 14 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 1txmA14 LYS 15 H 0.00 0.51 -0.09 -0.55 8.42 8.29 1txmA14 LYS 15 HA 0.00 -0.01 0.31 -0.75 4.32 3.87 1txmA14 LYS 15 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 1txmA14 LYS 15 HB3 0.01 0.00 0.15 -0.04 1.79 1.91 1txmA14 LYS 15 HG2 0.00 0.02 -0.14 -0.04 1.46 1.30 1txmA14 LYS 15 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1txmA14 LYS 15 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1txmA14 LYS 15 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1txmA14 LYS 15 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1txmA14 LYS 15 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 1txmA14 GLN 16 H -0.00 0.53 -0.42 -0.55 8.47 8.03 1txmA14 GLN 16 HA -0.00 0.01 0.45 -0.75 4.36 4.06 1txmA14 GLN 16 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 1txmA14 GLN 16 HB3 -0.00 -0.10 0.18 -0.04 2.02 2.05 1txmA14 GLN 16 HG2 -0.00 0.00 -0.25 -0.04 2.40 2.11 1txmA14 GLN 16 HG3 -0.00 -0.00 -0.02 -0.04 2.39 2.32 1txmA14 GLN 16 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.83 1txmA14 GLN 16 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 1txmA14 THR 17 H -0.01 0.36 0.13 -0.55 8.28 8.22 1txmA14 THR 17 HA -0.01 0.20 0.85 -0.75 4.39 4.68 1txmA14 THR 17 HB -0.01 0.04 -0.10 -0.04 4.32 4.22 1txmA14 THR 17 HG23 -0.01 -0.09 0.03 -0.04 1.22 1.12 1txmA14 GLY 18 H -0.03 0.17 0.17 -0.55 8.43 8.20 1txmA14 GLY 18 HA2 -0.05 -0.04 0.29 -0.51 4.01 3.69 1txmA14 GLY 18 HA3 -0.03 0.21 0.85 -0.51 4.01 4.53 1txmA14 CYS 19 H -0.08 0.04 -0.03 -0.55 8.50 7.89 1txmA14 CYS 19 HA -0.02 0.14 0.61 -0.75 4.58 4.55 1txmA14 CYS 19 HB2 0.03 -0.34 0.19 -0.04 2.97 2.81 1txmA14 CYS 19 HB3 -0.01 0.00 0.09 -0.04 2.97 3.01 1txmA14 PRO 20 HA -0.13 0.23 0.66 -0.51 4.44 4.69 1txmA14 PRO 20 HB2 -0.05 0.06 0.05 -0.04 2.28 2.30 1txmA14 PRO 20 HB3 -0.04 0.10 0.05 -0.04 2.02 2.10 1txmA14 PRO 20 HG2 -0.03 0.05 0.17 -0.04 2.03 2.18 1txmA14 PRO 20 HG3 0.01 0.13 0.12 -0.04 2.03 2.25 1txmA14 PRO 20 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 1txmA14 PRO 20 HD3 0.02 0.08 0.33 -0.04 3.65 4.04 1txmA14 ASN 21 H -0.13 0.13 0.11 -0.55 8.53 8.09 1txmA14 ASN 21 HA 0.01 0.17 0.90 -0.75 4.76 5.08 1txmA14 ASN 21 HB2 -0.22 0.05 0.03 -0.04 2.88 2.70 1txmA14 ASN 21 HB3 -0.12 0.03 0.00 -0.04 2.79 2.66 1txmA14 ASN 21 HD21 -0.36 0.02 0.03 -0.04 7.03 6.68 1txmA14 ASN 21 HD22 -0.25 0.02 0.01 -0.04 7.74 7.49 1txmA14 ALA 22 H 0.19 0.18 0.04 -0.55 8.40 8.26 1txmA14 ALA 22 HA 0.10 0.16 0.79 -0.75 4.34 4.63 1txmA14 ALA 22 HB3 0.13 0.03 -0.01 -0.04 1.41 1.52 1txmA14 LYS 23 H 0.12 0.61 0.30 -0.55 8.42 8.90 1txmA14 LYS 23 HA 0.06 0.09 0.81 -0.75 4.32 4.52 1txmA14 LYS 23 HB2 0.09 0.04 -0.10 -0.04 1.87 1.86 1txmA14 LYS 23 HB3 0.10 0.01 0.00 -0.04 1.79 1.87 1txmA14 LYS 23 HG2 0.06 0.03 -0.03 -0.04 1.46 1.47 1txmA14 LYS 23 HG3 0.05 0.06 -0.07 -0.04 1.46 1.45 1txmA14 LYS 23 HD2 0.03 0.06 0.06 -0.04 1.69 1.80 1txmA14 LYS 23 HD3 0.03 -0.15 0.18 -0.04 1.68 1.69 1txmA14 LYS 23 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1txmA14 LYS 23 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1txmA14 CYS 24 H 0.04 0.18 0.11 -0.55 8.50 8.28 1txmA14 CYS 24 HA 0.04 0.12 0.94 -0.75 4.58 4.92 1txmA14 CYS 24 HB2 0.04 0.09 -0.32 -0.04 2.97 2.74 1txmA14 CYS 24 HB3 0.02 -0.15 -0.38 -0.04 2.97 2.41 1txmA14 ILE 25 H 0.02 0.60 0.35 -0.55 8.25 8.68 1txmA14 ILE 25 HA 0.01 0.17 0.82 -0.75 4.18 4.44 1txmA14 ILE 25 HB 0.02 -0.05 0.12 -0.04 1.89 1.93 1txmA14 ILE 25 HG12 0.02 0.06 -0.16 -0.04 1.49 1.37 1txmA14 ILE 25 HG13 0.03 -0.14 -0.58 -0.04 1.21 0.48 1txmA14 ILE 25 HG23 0.01 0.01 0.02 -0.04 0.93 0.92 1txmA14 ILE 25 HD13 0.02 0.02 -0.20 -0.04 0.88 0.67 1txmA14 ASN 26 H 0.01 0.19 0.12 -0.55 8.53 8.30 1txmA14 ASN 26 HA 0.01 0.45 0.55 -0.75 4.76 5.02 1txmA14 ASN 26 HB2 0.00 0.04 0.21 -0.04 2.88 3.09 1txmA14 ASN 26 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 1txmA14 ASN 26 HD21 0.01 -0.01 0.10 -0.04 7.03 7.08 1txmA14 ASN 26 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 1txmA14 LYS 27 H 0.01 -0.13 -1.14 -0.55 8.42 6.61 1txmA14 LYS 27 HA 0.01 0.18 0.79 -0.75 4.32 4.55 1txmA14 LYS 27 HB2 0.01 -0.08 -0.03 -0.04 1.87 1.73 1txmA14 LYS 27 HB3 0.01 0.05 -0.04 -0.04 1.79 1.76 1txmA14 LYS 27 HG2 0.01 0.01 -0.04 -0.04 1.46 1.39 1txmA14 LYS 27 HG3 0.01 0.12 -0.05 -0.04 1.46 1.49 1txmA14 LYS 27 HD2 0.01 0.05 -0.13 -0.04 1.69 1.58 1txmA14 LYS 27 HD3 0.01 -0.25 -0.37 -0.04 1.68 1.03 1txmA14 LYS 27 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1txmA14 LYS 27 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 1txmA14 SER 28 H 0.01 -0.06 0.02 -0.55 8.46 7.88 1txmA14 SER 28 HA 0.01 0.24 -0.02 -0.75 4.49 3.98 1txmA14 SER 28 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1txmA14 SER 28 HB3 0.01 0.15 -0.22 -0.04 3.93 3.83 1txmA14 CYS 29 H 0.02 0.23 0.13 -0.55 8.50 8.33 1txmA14 CYS 29 HA 0.04 0.02 1.00 -0.75 4.58 4.88 1txmA14 CYS 29 HB2 0.04 -0.01 0.06 -0.04 2.97 3.01 1txmA14 CYS 29 HB3 0.03 0.07 0.11 -0.04 2.97 3.14 1txmA14 LYS 30 H 0.06 0.54 0.32 -0.55 8.42 8.78 1txmA14 LYS 30 HA 0.04 0.15 0.90 -0.75 4.32 4.66 1txmA14 LYS 30 HB2 0.07 -0.03 -0.05 -0.04 1.87 1.82 1txmA14 LYS 30 HB3 0.10 0.04 -0.05 -0.04 1.79 1.84 1txmA14 LYS 30 HG2 0.03 0.06 -0.42 -0.04 1.46 1.09 1txmA14 LYS 30 HG3 0.04 -0.04 -0.23 -0.04 1.46 1.19 1txmA14 LYS 30 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1txmA14 LYS 30 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.60 1txmA14 LYS 30 HE2 0.03 0.08 0.07 -0.04 2.99 3.12 1txmA14 LYS 30 HE3 0.01 0.04 0.09 -0.04 2.99 3.09 1txmA14 CYS 31 H 0.04 0.23 0.15 -0.55 8.50 8.37 1txmA14 CYS 31 HA 0.09 0.07 0.75 -0.75 4.58 4.73 1txmA14 CYS 31 HB2 0.02 0.01 0.00 -0.04 2.97 2.96 1txmA14 CYS 31 HB3 0.02 0.09 0.03 -0.04 2.97 3.07 1txmA14 TYR 32 H 0.16 -0.06 0.06 -0.55 8.29 7.90 1txmA14 TYR 32 HA -0.01 0.25 0.84 -0.75 4.56 4.89 1txmA14 TYR 32 HB2 -0.02 0.03 0.09 -0.04 3.06 3.11 1txmA14 TYR 32 HB3 -0.02 -0.08 0.18 -0.04 2.98 3.02 1txmA14 TYR 32 HD2 -0.00 -0.07 -0.14 -0.04 7.15 6.90 1txmA14 TYR 32 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.74 1txmA14 GLY 33 H 0.13 -0.02 0.16 -0.55 8.43 8.16 1txmA14 GLY 33 HA2 0.04 0.09 0.34 -0.51 4.01 3.96 1txmA14 GLY 33 HA3 0.02 -0.05 0.28 -0.51 4.01 3.75 1txmA14 CYS 34 H 0.00 -0.09 -0.28 -0.55 8.50 7.58 1txmA14 CYS 34 HA -0.01 0.06 0.06 -0.75 4.58 3.93 1txmA14 CYS 34 HB2 -0.01 0.05 -0.04 -0.04 2.97 2.93 1txmA14 CYS 34 HB3 -0.01 -0.02 -0.05 -0.04 2.97 2.85