============================================================================= 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 -6.350 6.696 -2.145 -99.200 -91.000 HIS 12 0.900 0.522 -4.580 5.671 -99.200 -91.000 TYR 21 0.840 4.075 3.215 6.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA5 GLY 1 HA2 0.07 -0.11 0.20 -0.51 4.01 3.66 1p1pA5 GLY 1 HA3 0.12 -0.02 0.14 -0.51 4.01 3.74 1p1pA5 CYS 2 H 0.10 -0.03 0.07 -0.55 8.50 8.09 1p1pA5 CYS 2 HA 0.08 0.17 0.53 -0.75 4.58 4.61 1p1pA5 CYS 2 HB2 -0.03 0.16 -0.16 -0.04 2.97 2.90 1p1pA5 CYS 2 HB3 0.00 -0.15 0.06 -0.04 2.97 2.84 1p1pA5 CYS 3 H 0.06 0.07 0.06 -0.55 8.50 8.14 1p1pA5 CYS 3 HA 0.08 0.42 0.62 -0.75 4.58 4.94 1p1pA5 CYS 3 HB2 0.03 -0.14 0.07 -0.04 2.97 2.89 1p1pA5 CYS 3 HB3 0.03 0.06 0.16 -0.04 2.97 3.17 1p1pA5 GLY 4 H 0.15 -0.20 -0.67 -0.55 8.43 7.17 1p1pA5 GLY 4 HA2 0.01 0.10 0.46 -0.51 4.01 4.08 1p1pA5 GLY 4 HA3 0.03 -0.04 0.23 -0.51 4.01 3.73 1p1pA5 SER 5 H -0.22 0.08 0.04 -0.55 8.46 7.81 1p1pA5 SER 5 HA -0.12 0.07 0.34 -0.75 4.49 4.03 1p1pA5 SER 5 HB2 -0.21 0.02 0.01 -0.04 3.95 3.73 1p1pA5 SER 5 HB3 -0.19 -0.01 0.09 -0.04 3.93 3.78 1p1pA5 TYR 6 H -0.53 -0.13 -0.53 -0.55 8.29 6.55 1p1pA5 TYR 6 HA 0.00 0.00 0.32 -0.75 4.56 4.13 1p1pA5 TYR 6 HB2 0.00 0.27 -0.05 -0.04 3.06 3.24 1p1pA5 TYR 6 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 1p1pA5 TYR 6 HD2 0.00 -0.03 -0.10 -0.04 7.15 6.98 1p1pA5 TYR 6 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1p1pA5 PRO 7 HA 0.05 -0.02 0.33 -0.51 4.44 4.28 1p1pA5 PRO 7 HB2 0.05 0.05 -0.01 -0.04 2.28 2.34 1p1pA5 PRO 7 HB3 0.04 -0.06 0.05 -0.04 2.02 2.01 1p1pA5 PRO 7 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 1p1pA5 PRO 7 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 1p1pA5 PRO 7 HD2 0.16 0.08 0.17 -0.04 3.68 4.05 1p1pA5 PRO 7 HD3 0.11 0.13 0.18 -0.04 3.65 4.03 1p1pA5 ASN 8 H 0.04 0.01 0.19 -0.55 8.53 8.22 1p1pA5 ASN 8 HA 0.05 0.20 0.67 -0.75 4.76 4.93 1p1pA5 ASN 8 HB2 0.03 0.12 0.04 -0.04 2.88 3.04 1p1pA5 ASN 8 HB3 0.03 -0.06 0.02 -0.04 2.79 2.74 1p1pA5 ASN 8 HD21 0.06 0.05 0.22 -0.04 7.03 7.32 1p1pA5 ASN 8 HD22 0.06 -0.07 0.09 -0.04 7.74 7.79 1p1pA5 ALA 9 H 0.03 0.02 0.14 -0.55 8.40 8.04 1p1pA5 ALA 9 HA 0.03 0.10 0.31 -0.75 4.34 4.03 1p1pA5 ALA 9 HB3 0.02 0.01 0.09 -0.04 1.41 1.50 1p1pA5 ALA 10 H 0.03 0.03 -0.66 -0.55 8.40 7.26 1p1pA5 ALA 10 HA 0.03 0.16 0.62 -0.75 4.34 4.39 1p1pA5 ALA 10 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 1p1pA5 CYS 11 H 0.05 0.55 -0.18 -0.55 8.50 8.38 1p1pA5 CYS 11 HA 0.06 -0.03 0.60 -0.75 4.58 4.46 1p1pA5 CYS 11 HB2 0.05 0.08 -0.19 -0.04 2.97 2.87 1p1pA5 CYS 11 HB3 0.06 -0.10 0.03 -0.04 2.97 2.91 1p1pA5 HIS 12 H 0.12 0.20 0.26 -0.55 8.41 8.44 1p1pA5 HIS 12 HA 0.04 0.26 0.41 -0.75 4.63 4.59 1p1pA5 HIS 12 HB2 0.03 0.07 0.06 -0.04 3.26 3.38 1p1pA5 HIS 12 HB3 0.03 -0.25 0.07 -0.04 3.20 3.01 1p1pA5 HIS 12 HD2 0.03 0.07 0.09 -0.04 6.97 7.12 1p1pA5 HIS 12 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 1p1pA5 PRO 13 HA -0.03 0.03 0.43 -0.51 4.44 4.36 1p1pA5 PRO 13 HB2 -0.05 0.01 0.23 -0.04 2.28 2.43 1p1pA5 PRO 13 HB3 0.06 -0.01 0.15 -0.04 2.02 2.18 1p1pA5 PRO 13 HG2 -0.19 0.04 -0.03 -0.04 2.03 1.81 1p1pA5 PRO 13 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 1p1pA5 PRO 13 HD2 -1.22 0.15 0.18 -0.04 3.68 2.75 1p1pA5 PRO 13 HD3 -0.19 0.20 0.13 -0.04 3.65 3.74 1p1pA5 CYS 14 H 0.04 0.41 -0.36 -0.55 8.50 8.05 1p1pA5 CYS 14 HA 0.02 0.13 0.58 -0.75 4.58 4.56 1p1pA5 CYS 14 HB2 0.13 0.08 -0.43 -0.04 2.97 2.71 1p1pA5 CYS 14 HB3 0.34 -0.10 -0.18 -0.04 2.97 2.99 1p1pA5 SER 15 H 0.12 0.03 0.05 -0.55 8.46 8.12 1p1pA5 SER 15 HA 0.03 0.13 0.52 -0.75 4.49 4.41 1p1pA5 SER 15 HB2 0.06 -0.09 0.11 -0.04 3.95 3.99 1p1pA5 SER 15 HB3 0.03 0.08 0.05 -0.04 3.93 4.05 1p1pA5 CYS 16 H 0.02 -0.17 -0.28 -0.55 8.50 7.52 1p1pA5 CYS 16 HA -0.01 0.06 0.32 -0.75 4.58 4.20 1p1pA5 CYS 16 HB2 -0.03 -0.08 -0.23 -0.04 2.97 2.58 1p1pA5 CYS 16 HB3 -0.03 0.03 -0.15 -0.04 2.97 2.78 1p1pA5 LYS 17 H -0.02 0.08 0.06 -0.55 8.42 7.98 1p1pA5 LYS 17 HA -0.01 0.16 0.38 -0.75 4.32 4.09 1p1pA5 LYS 17 HB2 -0.03 -0.07 0.14 -0.04 1.87 1.87 1p1pA5 LYS 17 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1p1pA5 LYS 17 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 1p1pA5 LYS 17 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1p1pA5 LYS 17 HD2 -0.01 0.08 -0.01 -0.04 1.69 1.70 1p1pA5 LYS 17 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 1p1pA5 LYS 17 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1p1pA5 LYS 17 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1p1pA5 ASP 18 H -0.04 0.07 -0.18 -0.55 8.40 7.71 1p1pA5 ASP 18 HA -0.03 0.19 0.76 -0.75 4.63 4.79 1p1pA5 ASP 18 HB2 -0.03 0.00 0.02 -0.04 2.71 2.66 1p1pA5 ASP 18 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.76 1p1pA5 ARG 19 H -0.04 0.28 -0.33 -0.55 8.46 7.81 1p1pA5 ARG 19 HA -0.07 0.05 0.11 -0.75 4.34 3.68 1p1pA5 ARG 19 HB2 -0.06 -0.04 -0.48 -0.04 1.90 1.28 1p1pA5 ARG 19 HB3 -0.03 0.32 -0.28 -0.04 1.80 1.77 1p1pA5 ARG 19 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.45 1p1pA5 ARG 19 HG3 -0.07 -0.08 -0.08 -0.04 1.67 1.40 1p1pA5 ARG 19 HD2 -0.02 -0.05 -0.11 -0.04 3.22 3.01 1p1pA5 ARG 19 HD3 -0.00 0.13 0.03 -0.04 3.22 3.33 1p1pA5 SER 21 H -0.32 0.16 0.06 -0.55 8.46 7.82 1p1pA5 SER 21 HA -0.10 0.07 0.31 -0.75 4.49 4.02 1p1pA5 SER 21 HB2 0.03 -0.00 -0.20 -0.04 3.95 3.73 1p1pA5 SER 21 HB3 -0.04 0.05 0.05 -0.04 3.93 3.95 1p1pA5 TYR 22 H -0.71 0.18 0.14 -0.55 8.29 7.35 1p1pA5 TYR 22 HA 0.00 0.07 0.17 -0.75 4.56 4.05 1p1pA5 TYR 22 HB2 -0.01 0.06 -0.01 -0.04 3.06 3.06 1p1pA5 TYR 22 HB3 -0.00 0.04 0.10 -0.04 2.98 3.07 1p1pA5 TYR 22 HD2 -0.04 0.02 0.06 -0.04 7.15 7.16 1p1pA5 TYR 22 HE2 -0.04 -0.00 0.06 -0.04 6.85 6.82 1p1pA5 CYS 23 H -0.07 0.13 -0.36 -0.55 8.50 7.66 1p1pA5 CYS 23 HA 0.08 0.13 0.55 -0.75 4.58 4.59 1p1pA5 CYS 23 HB2 0.12 -0.05 -0.01 -0.04 2.97 2.99 1p1pA5 CYS 23 HB3 0.01 0.15 0.11 -0.04 2.97 3.20 1p1pA5 GLY 24 H -0.02 0.41 -0.39 -0.55 8.43 7.89 1p1pA5 GLY 24 HA2 0.00 0.12 0.59 -0.51 4.01 4.21 1p1pA5 GLY 24 HA3 -0.02 0.00 0.29 -0.51 4.01 3.77 1p1pA5 GLN 25 H 0.03 0.16 -0.79 -0.55 8.47 7.32 1p1pA5 GLN 25 HA 0.02 0.12 0.35 -0.75 4.36 4.09 1p1pA5 GLN 25 HB2 0.05 0.03 -0.13 -0.04 2.15 2.05 1p1pA5 GLN 25 HB3 0.03 -0.05 -0.00 -0.04 2.02 1.96 1p1pA5 GLN 25 HG2 0.01 0.05 0.00 -0.04 2.40 2.42 1p1pA5 GLN 25 HG3 0.01 0.10 -0.57 -0.04 2.39 1.89 1p1pA5 GLN 25 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1p1pA5 GLN 25 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59