============================================================================= 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 -7.848 5.320 -2.707 -99.200 -91.000 HIS 12 0.900 -0.917 -3.139 5.872 -99.200 -91.000 TYR 21 0.840 4.399 3.673 5.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA4 GLY 1 HA2 0.03 -0.03 0.16 -0.51 4.01 3.67 1p1pA4 GLY 1 HA3 -0.02 -0.10 0.20 -0.51 4.01 3.59 1p1pA4 CYS 2 H -0.04 -0.11 0.10 -0.55 8.50 7.90 1p1pA4 CYS 2 HA 0.02 0.21 0.56 -0.75 4.58 4.62 1p1pA4 CYS 2 HB2 -0.05 0.13 -0.07 -0.04 2.97 2.95 1p1pA4 CYS 2 HB3 -0.04 -0.17 0.09 -0.04 2.97 2.81 1p1pA4 CYS 3 H -0.01 0.09 0.08 -0.55 8.50 8.11 1p1pA4 CYS 3 HA 0.20 0.14 0.57 -0.75 4.58 4.74 1p1pA4 CYS 3 HB2 0.00 -0.15 -0.16 -0.04 2.97 2.63 1p1pA4 CYS 3 HB3 0.04 0.23 -0.01 -0.04 2.97 3.18 1p1pA4 GLY 4 H -0.09 -0.30 -0.39 -0.55 8.43 7.10 1p1pA4 GLY 4 HA2 -0.17 0.04 0.23 -0.51 4.01 3.60 1p1pA4 GLY 4 HA3 -0.46 0.07 0.08 -0.51 4.01 3.18 1p1pA4 SER 5 H -0.63 0.11 0.08 -0.55 8.46 7.48 1p1pA4 SER 5 HA -0.12 0.15 0.74 -0.75 4.49 4.50 1p1pA4 SER 5 HB2 -0.15 -0.00 0.11 -0.04 3.95 3.86 1p1pA4 SER 5 HB3 -0.07 -0.00 0.18 -0.04 3.93 4.00 1p1pA4 TYR 6 H -0.30 0.63 -0.07 -0.55 8.29 8.00 1p1pA4 TYR 6 HA 0.01 0.10 0.70 -0.75 4.56 4.61 1p1pA4 TYR 6 HB2 0.01 0.08 0.05 -0.04 3.06 3.15 1p1pA4 TYR 6 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 1p1pA4 TYR 6 HD2 0.00 0.02 -0.06 -0.04 7.15 7.08 1p1pA4 TYR 6 HE2 -0.00 0.06 -0.05 -0.04 6.85 6.82 1p1pA4 PRO 7 HA 0.06 -0.05 0.29 -0.51 4.44 4.23 1p1pA4 PRO 7 HB2 0.05 0.03 0.13 -0.04 2.28 2.45 1p1pA4 PRO 7 HB3 0.04 0.01 0.03 -0.04 2.02 2.06 1p1pA4 PRO 7 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1p1pA4 PRO 7 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1p1pA4 PRO 7 HD2 0.12 0.08 0.20 -0.04 3.68 4.04 1p1pA4 PRO 7 HD3 0.12 0.17 0.21 -0.04 3.65 4.11 1p1pA4 ASN 8 H 0.05 0.09 0.15 -0.55 8.53 8.28 1p1pA4 ASN 8 HA 0.07 0.22 0.35 -0.75 4.76 4.65 1p1pA4 ASN 8 HB2 0.04 0.17 0.12 -0.04 2.88 3.17 1p1pA4 ASN 8 HB3 0.05 -0.11 0.19 -0.04 2.79 2.87 1p1pA4 ASN 8 HD21 0.08 0.46 -0.09 -0.04 7.03 7.43 1p1pA4 ASN 8 HD22 0.21 -0.17 -0.35 -0.04 7.74 7.39 1p1pA4 ALA 9 H 0.04 0.12 0.04 -0.55 8.40 8.05 1p1pA4 ALA 9 HA 0.03 -0.01 0.15 -0.75 4.34 3.77 1p1pA4 ALA 9 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1p1pA4 ALA 10 H 0.05 -0.01 -0.47 -0.55 8.40 7.43 1p1pA4 ALA 10 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1p1pA4 ALA 10 HB3 0.03 0.07 0.17 -0.04 1.41 1.63 1p1pA4 CYS 11 H 0.06 0.85 0.00 -0.55 8.50 8.87 1p1pA4 CYS 11 HA 0.07 0.04 0.46 -0.75 4.58 4.39 1p1pA4 CYS 11 HB2 0.06 0.13 0.18 -0.04 2.97 3.29 1p1pA4 CYS 11 HB3 0.08 0.03 0.16 -0.04 2.97 3.19 1p1pA4 HIS 12 H 0.14 0.50 0.15 -0.55 8.41 8.65 1p1pA4 HIS 12 HA 0.03 0.20 0.69 -0.75 4.63 4.80 1p1pA4 HIS 12 HB2 0.02 0.03 0.01 -0.04 3.26 3.28 1p1pA4 HIS 12 HB3 0.02 -0.11 0.02 -0.04 3.20 3.09 1p1pA4 HIS 12 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 1p1pA4 HIS 12 HE1 0.05 0.02 -0.03 -0.04 7.75 7.75 1p1pA4 PRO 13 HA -0.07 -0.03 0.43 -0.51 4.44 4.25 1p1pA4 PRO 13 HB2 -0.12 0.03 0.24 -0.04 2.28 2.39 1p1pA4 PRO 13 HB3 -0.04 -0.00 0.17 -0.04 2.02 2.11 1p1pA4 PRO 13 HG2 -0.18 0.04 0.01 -0.04 2.03 1.86 1p1pA4 PRO 13 HG3 -0.09 0.09 0.09 -0.04 2.03 2.08 1p1pA4 PRO 13 HD2 -1.22 0.12 0.19 -0.04 3.68 2.74 1p1pA4 PRO 13 HD3 -0.24 0.20 0.16 -0.04 3.65 3.73 1p1pA4 CYS 14 H 0.04 0.47 -0.40 -0.55 8.50 8.06 1p1pA4 CYS 14 HA -0.00 0.09 0.59 -0.75 4.58 4.50 1p1pA4 CYS 14 HB2 0.10 -0.00 -0.03 -0.04 2.97 2.99 1p1pA4 CYS 14 HB3 0.07 0.11 0.03 -0.04 2.97 3.14 1p1pA4 SER 15 H 0.08 0.07 0.13 -0.55 8.46 8.19 1p1pA4 SER 15 HA 0.03 0.10 0.42 -0.75 4.49 4.28 1p1pA4 SER 15 HB2 0.05 0.03 0.28 -0.04 3.95 4.27 1p1pA4 SER 15 HB3 0.05 -0.05 0.22 -0.04 3.93 4.11 1p1pA4 CYS 16 H 0.01 -0.08 -0.36 -0.55 8.50 7.52 1p1pA4 CYS 16 HA 0.01 0.04 0.39 -0.75 4.58 4.27 1p1pA4 CYS 16 HB2 -0.02 -0.10 -0.22 -0.04 2.97 2.59 1p1pA4 CYS 16 HB3 -0.01 0.01 -0.28 -0.04 2.97 2.64 1p1pA4 LYS 17 H -0.00 0.06 0.02 -0.55 8.42 7.95 1p1pA4 LYS 17 HA -0.00 0.14 0.35 -0.75 4.32 4.06 1p1pA4 LYS 17 HB2 -0.00 -0.08 0.15 -0.04 1.87 1.89 1p1pA4 LYS 17 HB3 -0.01 0.03 0.00 -0.04 1.79 1.78 1p1pA4 LYS 17 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 1p1pA4 LYS 17 HG3 -0.00 0.06 0.03 -0.04 1.46 1.50 1p1pA4 LYS 17 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 1p1pA4 LYS 17 HD3 -0.00 -0.03 0.05 -0.04 1.68 1.67 1p1pA4 LYS 17 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1p1pA4 LYS 17 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1p1pA4 ASP 18 H -0.01 0.07 -0.17 -0.55 8.40 7.74 1p1pA4 ASP 18 HA -0.02 0.19 0.77 -0.75 4.63 4.81 1p1pA4 ASP 18 HB2 -0.01 0.00 0.03 -0.04 2.71 2.69 1p1pA4 ASP 18 HB3 -0.02 -0.04 0.17 -0.04 2.70 2.77 1p1pA4 ARG 19 H -0.04 0.31 -0.33 -0.55 8.46 7.85 1p1pA4 ARG 19 HA -0.07 0.02 0.15 -0.75 4.34 3.69 1p1pA4 ARG 19 HB2 -0.08 -0.12 -0.40 -0.04 1.90 1.26 1p1pA4 ARG 19 HB3 -0.03 0.37 -0.27 -0.04 1.80 1.83 1p1pA4 ARG 19 HG2 -0.08 -0.10 -0.09 -0.04 1.67 1.36 1p1pA4 ARG 19 HG3 -0.02 0.19 0.02 -0.04 1.67 1.82 1p1pA4 ARG 19 HD2 -0.06 -0.13 -0.11 -0.04 3.22 2.88 1p1pA4 ARG 19 HD3 -0.03 -0.01 -0.16 -0.04 3.22 2.98 1p1pA4 SER 21 H -0.20 0.18 0.04 -0.55 8.46 7.94 1p1pA4 SER 21 HA -0.08 0.02 -0.42 -0.75 4.49 3.26 1p1pA4 SER 21 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 1p1pA4 SER 21 HB3 -0.04 0.08 0.22 -0.04 3.93 4.14 1p1pA4 TYR 22 H -0.27 0.21 0.18 -0.55 8.29 7.86 1p1pA4 TYR 22 HA 0.00 0.06 0.55 -0.75 4.56 4.42 1p1pA4 TYR 22 HB2 -0.00 0.04 -0.07 -0.04 3.06 2.99 1p1pA4 TYR 22 HB3 -0.00 0.02 0.13 -0.04 2.98 3.08 1p1pA4 TYR 22 HD2 -0.02 0.00 0.05 -0.04 7.15 7.14 1p1pA4 TYR 22 HE2 -0.05 -0.00 0.05 -0.04 6.85 6.81 1p1pA4 CYS 23 H -0.00 0.13 -0.35 -0.55 8.50 7.73 1p1pA4 CYS 23 HA 0.12 0.10 0.25 -0.75 4.58 4.29 1p1pA4 CYS 23 HB2 0.05 0.16 0.08 -0.04 2.97 3.22 1p1pA4 CYS 23 HB3 0.04 0.06 0.06 -0.04 2.97 3.09 1p1pA4 GLY 24 H 0.05 0.32 -1.07 -0.55 8.43 7.19 1p1pA4 GLY 24 HA2 0.03 0.05 0.49 -0.51 4.01 4.06 1p1pA4 GLY 24 HA3 0.01 0.02 0.18 -0.51 4.01 3.71 1p1pA4 GLN 25 H 0.04 0.12 -0.03 -0.55 8.47 8.06 1p1pA4 GLN 25 HA 0.02 0.15 0.33 -0.75 4.36 4.10 1p1pA4 GLN 25 HB2 0.05 0.02 0.02 -0.04 2.15 2.20 1p1pA4 GLN 25 HB3 0.03 -0.04 0.06 -0.04 2.02 2.04 1p1pA4 GLN 25 HG2 0.03 0.25 -0.29 -0.04 2.40 2.34 1p1pA4 GLN 25 HG3 0.04 -0.09 -0.11 -0.04 2.39 2.19 1p1pA4 GLN 25 HE21 0.01 0.44 0.26 -0.04 6.97 7.64 1p1pA4 GLN 25 HE22 0.01 -0.08 0.06 -0.04 7.69 7.64