============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 6 0.840 -7.464 5.315 -2.391 -99.200 -91.000 HIS 12 0.900 0.361 -4.287 5.280 -99.200 -91.000 TYR 21 0.840 3.992 3.512 5.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA8 GLY 1 HA2 0.04 0.01 0.13 -0.51 4.01 3.68 1p1pA8 GLY 1 HA3 0.09 -0.16 0.19 -0.51 4.01 3.63 1p1pA8 CYS 2 H 0.10 -0.10 0.05 -0.55 8.50 8.00 1p1pA8 CYS 2 HA 0.03 0.20 0.57 -0.75 4.58 4.63 1p1pA8 CYS 2 HB2 -0.02 0.14 -0.14 -0.04 2.97 2.90 1p1pA8 CYS 2 HB3 -0.01 -0.14 0.09 -0.04 2.97 2.87 1p1pA8 CYS 3 H 0.06 0.11 0.02 -0.55 8.50 8.15 1p1pA8 CYS 3 HA 0.12 0.34 0.53 -0.75 4.58 4.82 1p1pA8 CYS 3 HB2 0.01 -0.17 -0.07 -0.04 2.97 2.70 1p1pA8 CYS 3 HB3 0.02 0.04 0.16 -0.04 2.97 3.16 1p1pA8 GLY 4 H 0.16 -0.13 -0.42 -0.55 8.43 7.49 1p1pA8 GLY 4 HA2 0.03 0.14 0.55 -0.51 4.01 4.23 1p1pA8 GLY 4 HA3 0.04 0.01 0.32 -0.51 4.01 3.86 1p1pA8 SER 5 H -0.25 0.13 -0.03 -0.55 8.46 7.77 1p1pA8 SER 5 HA -0.17 0.15 0.43 -0.75 4.49 4.14 1p1pA8 SER 5 HB2 -0.54 0.01 0.10 -0.04 3.95 3.48 1p1pA8 SER 5 HB3 -0.26 0.02 0.15 -0.04 3.93 3.80 1p1pA8 TYR 6 H -0.03 0.33 -0.89 -0.55 8.29 7.15 1p1pA8 TYR 6 HA 0.00 0.14 0.76 -0.75 4.56 4.71 1p1pA8 TYR 6 HB2 0.00 0.08 -0.11 -0.04 3.06 2.99 1p1pA8 TYR 6 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 1p1pA8 TYR 6 HD2 0.00 -0.06 -0.16 -0.04 7.15 6.89 1p1pA8 TYR 6 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.72 1p1pA8 PRO 7 HA 0.05 0.08 0.42 -0.51 4.44 4.48 1p1pA8 PRO 7 HB2 0.05 -0.01 -0.02 -0.04 2.28 2.25 1p1pA8 PRO 7 HB3 0.04 -0.03 0.15 -0.04 2.02 2.14 1p1pA8 PRO 7 HG2 0.06 0.05 0.06 -0.04 2.03 2.16 1p1pA8 PRO 7 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1p1pA8 PRO 7 HD2 0.18 0.11 0.17 -0.04 3.68 4.10 1p1pA8 PRO 7 HD3 0.12 0.18 0.15 -0.04 3.65 4.05 1p1pA8 ASN 8 H 0.04 0.07 0.19 -0.55 8.53 8.28 1p1pA8 ASN 8 HA 0.04 0.27 0.62 -0.75 4.76 4.94 1p1pA8 ASN 8 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 1p1pA8 ASN 8 HB3 0.03 -0.01 -0.01 -0.04 2.79 2.76 1p1pA8 ASN 8 HD21 0.05 -0.06 0.28 -0.04 7.03 7.26 1p1pA8 ASN 8 HD22 0.04 -0.01 0.19 -0.04 7.74 7.91 1p1pA8 ALA 9 H 0.03 0.02 0.03 -0.55 8.40 7.93 1p1pA8 ALA 9 HA 0.02 0.07 0.23 -0.75 4.34 3.91 1p1pA8 ALA 9 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1p1pA8 ALA 10 H 0.03 0.06 -0.33 -0.55 8.40 7.61 1p1pA8 ALA 10 HA 0.03 0.17 0.64 -0.75 4.34 4.42 1p1pA8 ALA 10 HB3 0.01 0.01 0.06 -0.04 1.41 1.44 1p1pA8 CYS 11 H 0.05 0.57 -0.25 -0.55 8.50 8.32 1p1pA8 CYS 11 HA 0.04 0.04 0.73 -0.75 4.58 4.64 1p1pA8 CYS 11 HB2 0.03 0.00 -0.35 -0.04 2.97 2.61 1p1pA8 CYS 11 HB3 0.05 -0.15 0.02 -0.04 2.97 2.85 1p1pA8 HIS 12 H 0.11 0.20 0.23 -0.55 8.41 8.40 1p1pA8 HIS 12 HA 0.04 0.25 0.50 -0.75 4.63 4.67 1p1pA8 HIS 12 HB2 0.02 0.07 0.01 -0.04 3.26 3.32 1p1pA8 HIS 12 HB3 0.02 -0.20 0.05 -0.04 3.20 3.02 1p1pA8 HIS 12 HD2 0.03 0.06 0.06 -0.04 6.97 7.07 1p1pA8 HIS 12 HE1 0.05 0.00 -0.02 -0.04 7.75 7.74 1p1pA8 PRO 13 HA -0.02 -0.02 0.45 -0.51 4.44 4.34 1p1pA8 PRO 13 HB2 -0.15 0.01 0.23 -0.04 2.28 2.33 1p1pA8 PRO 13 HB3 0.07 0.00 0.14 -0.04 2.02 2.20 1p1pA8 PRO 13 HG2 0.10 0.04 -0.00 -0.04 2.03 2.13 1p1pA8 PRO 13 HG3 0.11 0.09 0.07 -0.04 2.03 2.27 1p1pA8 PRO 13 HD2 -0.90 0.15 0.19 -0.04 3.68 3.08 1p1pA8 PRO 13 HD3 -0.17 0.20 0.12 -0.04 3.65 3.76 1p1pA8 CYS 14 H 0.06 0.44 -0.28 -0.55 8.50 8.18 1p1pA8 CYS 14 HA 0.02 0.20 0.67 -0.75 4.58 4.71 1p1pA8 CYS 14 HB2 0.19 0.05 -0.45 -0.04 2.97 2.72 1p1pA8 CYS 14 HB3 0.16 -0.10 -0.17 -0.04 2.97 2.82 1p1pA8 SER 15 H 0.07 0.04 0.09 -0.55 8.46 8.12 1p1pA8 SER 15 HA 0.01 0.10 0.47 -0.75 4.49 4.31 1p1pA8 SER 15 HB2 0.03 -0.04 0.11 -0.04 3.95 4.02 1p1pA8 SER 15 HB3 0.02 -0.01 0.13 -0.04 3.93 4.04 1p1pA8 CYS 16 H 0.00 -0.11 -0.29 -0.55 8.50 7.55 1p1pA8 CYS 16 HA -0.02 0.05 0.37 -0.75 4.58 4.23 1p1pA8 CYS 16 HB2 -0.03 -0.08 -0.19 -0.04 2.97 2.63 1p1pA8 CYS 16 HB3 -0.03 0.01 -0.11 -0.04 2.97 2.80 1p1pA8 LYS 17 H -0.02 0.07 0.06 -0.55 8.42 7.98 1p1pA8 LYS 17 HA -0.02 0.17 0.39 -0.75 4.32 4.11 1p1pA8 LYS 17 HB2 -0.02 -0.07 0.16 -0.04 1.87 1.89 1p1pA8 LYS 17 HB3 -0.02 0.02 0.03 -0.04 1.79 1.79 1p1pA8 LYS 17 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1p1pA8 LYS 17 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1p1pA8 LYS 17 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1p1pA8 LYS 17 HD3 -0.01 0.10 -0.03 -0.04 1.68 1.70 1p1pA8 LYS 17 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1p1pA8 LYS 17 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1p1pA8 ASP 18 H -0.02 0.07 -0.15 -0.55 8.40 7.75 1p1pA8 ASP 18 HA -0.03 0.19 0.78 -0.75 4.63 4.83 1p1pA8 ASP 18 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 1p1pA8 ASP 18 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.79 1p1pA8 ARG 19 H -0.04 0.34 -0.38 -0.55 8.46 7.82 1p1pA8 ARG 19 HA -0.06 0.05 0.17 -0.75 4.34 3.74 1p1pA8 ARG 19 HB2 -0.06 -0.11 -0.50 -0.04 1.90 1.18 1p1pA8 ARG 19 HB3 -0.03 0.27 -0.31 -0.04 1.80 1.69 1p1pA8 ARG 19 HG2 -0.07 -0.07 -0.05 -0.04 1.67 1.43 1p1pA8 ARG 19 HG3 -0.02 0.19 0.08 -0.04 1.67 1.87 1p1pA8 ARG 19 HD2 -0.06 -0.18 -0.11 -0.04 3.22 2.83 1p1pA8 ARG 19 HD3 -0.04 0.04 -0.17 -0.04 3.22 3.02 1p1pA8 SER 21 H -0.19 0.17 0.00 -0.55 8.46 7.89 1p1pA8 SER 21 HA -0.08 0.02 -0.62 -0.75 4.49 3.06 1p1pA8 SER 21 HB2 -0.01 0.16 0.07 -0.04 3.95 4.13 1p1pA8 SER 21 HB3 -0.04 0.07 0.22 -0.04 3.93 4.14 1p1pA8 TYR 22 H -0.36 0.17 0.13 -0.55 8.29 7.68 1p1pA8 TYR 22 HA 0.02 0.10 0.63 -0.75 4.56 4.55 1p1pA8 TYR 22 HB2 0.02 0.03 -0.04 -0.04 3.06 3.04 1p1pA8 TYR 22 HB3 0.01 0.02 0.12 -0.04 2.98 3.09 1p1pA8 TYR 22 HD2 0.00 0.01 0.05 -0.04 7.15 7.17 1p1pA8 TYR 22 HE2 -0.02 -0.00 0.03 -0.04 6.85 6.82 1p1pA8 CYS 23 H -0.02 0.17 -0.28 -0.55 8.50 7.82 1p1pA8 CYS 23 HA 0.09 0.13 0.68 -0.75 4.58 4.73 1p1pA8 CYS 23 HB2 0.17 -0.05 -0.02 -0.04 2.97 3.03 1p1pA8 CYS 23 HB3 0.04 0.13 0.21 -0.04 2.97 3.31 1p1pA8 GLY 24 H 0.05 0.40 -0.88 -0.55 8.43 7.45 1p1pA8 GLY 24 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 1p1pA8 GLY 24 HA3 -0.00 0.07 0.33 -0.51 4.01 3.90 1p1pA8 GLN 25 H 0.03 0.07 0.01 -0.55 8.47 8.04 1p1pA8 GLN 25 HA 0.02 0.18 0.53 -0.75 4.36 4.34 1p1pA8 GLN 25 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 1p1pA8 GLN 25 HB3 0.05 0.19 -0.07 -0.04 2.02 2.15 1p1pA8 GLN 25 HG2 0.04 0.00 0.11 -0.04 2.40 2.52 1p1pA8 GLN 25 HG3 0.03 -0.04 0.07 -0.04 2.39 2.42 1p1pA8 GLN 25 HE21 0.09 0.45 0.23 -0.04 6.97 7.71 1p1pA8 GLN 25 HE22 0.07 -0.09 0.09 -0.04 7.69 7.71