============================================================================= 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 -10.294 4.433 -2.603 -99.200 -91.000 HIS 12 0.900 -0.427 -2.388 5.576 -99.200 -91.000 TYR 21 0.840 4.824 4.212 4.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA7 GLY 1 HA2 0.06 -0.14 0.19 -0.51 4.01 3.62 1p1pA7 GLY 1 HA3 0.05 0.00 0.09 -0.51 4.01 3.64 1p1pA7 CYS 2 H 0.03 -0.24 -0.02 -0.55 8.50 7.71 1p1pA7 CYS 2 HA 0.01 0.19 0.45 -0.75 4.58 4.48 1p1pA7 CYS 2 HB2 -0.03 0.17 0.01 -0.04 2.97 3.08 1p1pA7 CYS 2 HB3 -0.03 -0.20 0.03 -0.04 2.97 2.74 1p1pA7 CYS 3 H 0.01 0.07 0.08 -0.55 8.50 8.12 1p1pA7 CYS 3 HA 0.01 0.16 0.62 -0.75 4.58 4.62 1p1pA7 CYS 3 HB2 0.01 -0.04 0.07 -0.04 2.97 2.96 1p1pA7 CYS 3 HB3 0.04 0.01 -0.15 -0.04 2.97 2.83 1p1pA7 GLY 4 H 0.05 -0.37 -0.24 -0.55 8.43 7.32 1p1pA7 GLY 4 HA2 0.07 0.16 0.22 -0.51 4.01 3.94 1p1pA7 GLY 4 HA3 0.04 -0.02 0.25 -0.51 4.01 3.77 1p1pA7 SER 5 H 0.02 0.07 0.15 -0.55 8.46 8.16 1p1pA7 SER 5 HA -0.06 -0.03 0.29 -0.75 4.49 3.93 1p1pA7 SER 5 HB2 -0.04 0.25 0.34 -0.04 3.95 4.45 1p1pA7 SER 5 HB3 -0.13 -0.05 0.21 -0.04 3.93 3.92 1p1pA7 TYR 6 H 0.09 0.13 -0.01 -0.55 8.29 7.96 1p1pA7 TYR 6 HA 0.01 0.11 0.50 -0.75 4.56 4.42 1p1pA7 TYR 6 HB2 0.01 0.21 -0.08 -0.04 3.06 3.15 1p1pA7 TYR 6 HB3 0.01 -0.04 0.00 -0.04 2.98 2.91 1p1pA7 TYR 6 HD2 0.00 0.11 -0.12 -0.04 7.15 7.10 1p1pA7 TYR 6 HE2 0.00 -0.04 0.00 -0.04 6.85 6.77 1p1pA7 PRO 7 HA 0.05 0.01 0.34 -0.51 4.44 4.33 1p1pA7 PRO 7 HB2 0.07 -0.01 0.15 -0.04 2.28 2.45 1p1pA7 PRO 7 HB3 0.04 0.04 0.06 -0.04 2.02 2.13 1p1pA7 PRO 7 HG2 0.08 0.06 0.09 -0.04 2.03 2.22 1p1pA7 PRO 7 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 1p1pA7 PRO 7 HD2 0.25 0.14 0.19 -0.04 3.68 4.22 1p1pA7 PRO 7 HD3 0.08 0.17 0.16 -0.04 3.65 4.01 1p1pA7 ASN 8 H 0.05 0.17 0.16 -0.55 8.53 8.37 1p1pA7 ASN 8 HA 0.07 -0.07 0.39 -0.75 4.76 4.39 1p1pA7 ASN 8 HB2 0.06 0.07 0.13 -0.04 2.88 3.10 1p1pA7 ASN 8 HB3 0.06 0.04 0.15 -0.04 2.79 3.01 1p1pA7 ASN 8 HD21 0.09 0.09 -0.17 -0.04 7.03 7.00 1p1pA7 ASN 8 HD22 0.19 -0.03 -0.23 -0.04 7.74 7.63 1p1pA7 ALA 9 H 0.04 0.43 -0.54 -0.55 8.40 7.79 1p1pA7 ALA 9 HA 0.03 0.09 0.55 -0.75 4.34 4.25 1p1pA7 ALA 9 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 1p1pA7 ALA 10 H 0.04 0.16 -0.13 -0.55 8.40 7.92 1p1pA7 ALA 10 HA 0.04 0.13 0.31 -0.75 4.34 4.06 1p1pA7 ALA 10 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1p1pA7 CYS 11 H 0.07 0.14 -0.15 -0.55 8.50 8.02 1p1pA7 CYS 11 HA 0.05 0.18 0.73 -0.75 4.58 4.79 1p1pA7 CYS 11 HB2 0.06 0.01 -0.12 -0.04 2.97 2.87 1p1pA7 CYS 11 HB3 0.08 0.03 -0.15 -0.04 2.97 2.89 1p1pA7 HIS 12 H 0.15 0.16 -0.21 -0.55 8.41 7.96 1p1pA7 HIS 12 HA 0.05 0.20 0.63 -0.75 4.63 4.75 1p1pA7 HIS 12 HB2 0.03 0.03 0.01 -0.04 3.26 3.29 1p1pA7 HIS 12 HB3 0.03 -0.14 -0.03 -0.04 3.20 3.01 1p1pA7 HIS 12 HD2 0.07 0.03 -0.15 -0.04 6.97 6.87 1p1pA7 HIS 12 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 1p1pA7 PRO 13 HA -0.02 -0.03 0.46 -0.51 4.44 4.34 1p1pA7 PRO 13 HB2 -0.11 0.07 0.21 -0.04 2.28 2.40 1p1pA7 PRO 13 HB3 0.04 0.04 0.16 -0.04 2.02 2.22 1p1pA7 PRO 13 HG2 0.05 0.04 0.00 -0.04 2.03 2.08 1p1pA7 PRO 13 HG3 0.07 0.11 0.08 -0.04 2.03 2.25 1p1pA7 PRO 13 HD2 -1.00 0.12 0.20 -0.04 3.68 2.96 1p1pA7 PRO 13 HD3 -0.19 0.15 0.18 -0.04 3.65 3.76 1p1pA7 CYS 14 H 0.07 0.41 -0.29 -0.55 8.50 8.14 1p1pA7 CYS 14 HA 0.02 0.20 0.63 -0.75 4.58 4.68 1p1pA7 CYS 14 HB2 0.19 0.07 -0.37 -0.04 2.97 2.82 1p1pA7 CYS 14 HB3 0.15 -0.12 -0.16 -0.04 2.97 2.80 1p1pA7 SER 15 H 0.08 0.03 0.07 -0.55 8.46 8.09 1p1pA7 SER 15 HA 0.01 0.12 0.53 -0.75 4.49 4.40 1p1pA7 SER 15 HB2 0.04 -0.09 0.13 -0.04 3.95 4.00 1p1pA7 SER 15 HB3 0.03 -0.04 0.16 -0.04 3.93 4.04 1p1pA7 CYS 16 H 0.01 -0.14 -0.29 -0.55 8.50 7.53 1p1pA7 CYS 16 HA -0.01 0.06 0.44 -0.75 4.58 4.32 1p1pA7 CYS 16 HB2 -0.02 -0.07 -0.21 -0.04 2.97 2.63 1p1pA7 CYS 16 HB3 -0.02 0.02 -0.25 -0.04 2.97 2.68 1p1pA7 LYS 17 H -0.02 0.05 0.04 -0.55 8.42 7.94 1p1pA7 LYS 17 HA -0.01 0.17 0.45 -0.75 4.32 4.18 1p1pA7 LYS 17 HB2 -0.01 -0.08 0.16 -0.04 1.87 1.89 1p1pA7 LYS 17 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 1p1pA7 LYS 17 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 1p1pA7 LYS 17 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1p1pA7 LYS 17 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1p1pA7 LYS 17 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1p1pA7 LYS 17 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1p1pA7 LYS 17 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1p1pA7 ASP 18 H -0.02 0.06 -0.11 -0.55 8.40 7.78 1p1pA7 ASP 18 HA -0.03 0.19 0.73 -0.75 4.63 4.77 1p1pA7 ASP 18 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.77 1p1pA7 ASP 18 HB3 -0.02 0.06 0.13 -0.04 2.70 2.83 1p1pA7 ARG 19 H -0.04 0.37 -0.38 -0.55 8.46 7.85 1p1pA7 ARG 19 HA -0.06 0.02 0.15 -0.75 4.34 3.68 1p1pA7 ARG 19 HB2 -0.06 -0.11 -0.51 -0.04 1.90 1.19 1p1pA7 ARG 19 HB3 -0.03 0.25 -0.34 -0.04 1.80 1.64 1p1pA7 ARG 19 HG2 -0.07 -0.06 -0.06 -0.04 1.67 1.44 1p1pA7 ARG 19 HG3 -0.02 0.16 0.08 -0.04 1.67 1.85 1p1pA7 ARG 19 HD2 -0.06 -0.18 -0.09 -0.04 3.22 2.86 1p1pA7 ARG 19 HD3 -0.04 0.07 -0.11 -0.04 3.22 3.10 1p1pA7 SER 21 H -0.21 0.17 0.02 -0.55 8.46 7.89 1p1pA7 SER 21 HA -0.09 0.02 -0.56 -0.75 4.49 3.12 1p1pA7 SER 21 HB2 -0.01 0.13 0.10 -0.04 3.95 4.13 1p1pA7 SER 21 HB3 -0.05 0.06 0.22 -0.04 3.93 4.12 1p1pA7 TYR 22 H -0.42 0.20 0.13 -0.55 8.29 7.65 1p1pA7 TYR 22 HA 0.02 0.10 0.65 -0.75 4.56 4.57 1p1pA7 TYR 22 HB2 0.03 0.02 -0.07 -0.04 3.06 3.00 1p1pA7 TYR 22 HB3 0.01 0.01 0.11 -0.04 2.98 3.08 1p1pA7 TYR 22 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1p1pA7 TYR 22 HE2 -0.03 -0.01 0.04 -0.04 6.85 6.81 1p1pA7 CYS 23 H -0.03 0.17 -0.29 -0.55 8.50 7.80 1p1pA7 CYS 23 HA 0.08 0.14 0.73 -0.75 4.58 4.78 1p1pA7 CYS 23 HB2 0.19 -0.05 -0.00 -0.04 2.97 3.06 1p1pA7 CYS 23 HB3 0.05 0.12 0.24 -0.04 2.97 3.34 1p1pA7 GLY 24 H 0.05 0.34 -0.89 -0.55 8.43 7.37 1p1pA7 GLY 24 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 1p1pA7 GLY 24 HA3 -0.00 0.07 0.35 -0.51 4.01 3.91 1p1pA7 GLN 25 H 0.02 0.07 -0.01 -0.55 8.47 8.00 1p1pA7 GLN 25 HA 0.02 0.26 0.72 -0.75 4.36 4.60 1p1pA7 GLN 25 HB2 0.03 -0.02 0.08 -0.04 2.15 2.20 1p1pA7 GLN 25 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 1p1pA7 GLN 25 HG2 0.06 0.25 -0.21 -0.04 2.40 2.46 1p1pA7 GLN 25 HG3 0.06 -0.06 -0.03 -0.04 2.39 2.32 1p1pA7 GLN 25 HE21 0.07 0.03 0.00 -0.04 6.97 7.04 1p1pA7 GLN 25 HE22 0.06 -0.05 0.04 -0.04 7.69 7.70