============================================================================= 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 -6.742 4.533 -4.017 -99.200 -91.000 HIS 12 0.900 0.187 -3.931 5.712 -99.200 -91.000 TYR 21 0.840 4.514 3.263 5.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA9 GLY 1 HA2 0.03 0.00 0.16 -0.51 4.01 3.70 1p1pA9 GLY 1 HA3 0.06 -0.18 0.23 -0.51 4.01 3.60 1p1pA9 CYS 2 H 0.03 -0.13 0.13 -0.55 8.50 7.99 1p1pA9 CYS 2 HA 0.08 0.28 0.55 -0.75 4.58 4.74 1p1pA9 CYS 2 HB2 -0.05 0.10 -0.10 -0.04 2.97 2.87 1p1pA9 CYS 2 HB3 -0.06 -0.20 0.10 -0.04 2.97 2.77 1p1pA9 CYS 3 H 0.00 0.01 0.10 -0.55 8.50 8.07 1p1pA9 CYS 3 HA 0.06 0.24 0.60 -0.75 4.58 4.73 1p1pA9 CYS 3 HB2 -0.01 -0.17 -0.25 -0.04 2.97 2.51 1p1pA9 CYS 3 HB3 0.02 0.01 -0.10 -0.04 2.97 2.86 1p1pA9 GLY 4 H 0.07 -0.24 -0.39 -0.55 8.43 7.33 1p1pA9 GLY 4 HA2 0.05 0.10 0.61 -0.51 4.01 4.26 1p1pA9 GLY 4 HA3 0.05 0.06 0.18 -0.51 4.01 3.79 1p1pA9 SER 5 H 0.01 0.08 0.07 -0.55 8.46 8.07 1p1pA9 SER 5 HA -0.09 -0.03 0.25 -0.75 4.49 3.87 1p1pA9 SER 5 HB2 -0.05 -0.06 -0.11 -0.04 3.95 3.68 1p1pA9 SER 5 HB3 -0.11 0.20 0.03 -0.04 3.93 4.00 1p1pA9 TYR 6 H 0.06 0.23 -0.37 -0.55 8.29 7.67 1p1pA9 TYR 6 HA 0.00 0.03 0.48 -0.75 4.56 4.32 1p1pA9 TYR 6 HB2 0.00 0.17 -0.30 -0.04 3.06 2.89 1p1pA9 TYR 6 HB3 0.00 -0.04 -0.01 -0.04 2.98 2.89 1p1pA9 TYR 6 HD2 -0.00 0.10 -0.02 -0.04 7.15 7.18 1p1pA9 TYR 6 HE2 -0.00 -0.07 0.02 -0.04 6.85 6.76 1p1pA9 PRO 7 HA 0.06 0.00 0.44 -0.51 4.44 4.43 1p1pA9 PRO 7 HB2 0.06 0.05 -0.07 -0.04 2.28 2.28 1p1pA9 PRO 7 HB3 0.05 -0.06 0.10 -0.04 2.02 2.07 1p1pA9 PRO 7 HG2 0.09 0.06 0.05 -0.04 2.03 2.19 1p1pA9 PRO 7 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 1p1pA9 PRO 7 HD2 0.27 0.15 0.17 -0.04 3.68 4.23 1p1pA9 PRO 7 HD3 0.16 0.14 0.13 -0.04 3.65 4.04 1p1pA9 ASN 8 H 0.04 -0.01 0.19 -0.55 8.53 8.21 1p1pA9 ASN 8 HA 0.06 0.22 0.73 -0.75 4.76 5.00 1p1pA9 ASN 8 HB2 0.04 0.05 -0.00 -0.04 2.88 2.93 1p1pA9 ASN 8 HB3 0.04 -0.02 -0.02 -0.04 2.79 2.75 1p1pA9 ASN 8 HD21 0.07 0.06 0.20 -0.04 7.03 7.32 1p1pA9 ASN 8 HD22 0.08 -0.07 0.03 -0.04 7.74 7.75 1p1pA9 ALA 9 H 0.03 -0.00 0.15 -0.55 8.40 8.03 1p1pA9 ALA 9 HA 0.03 0.10 0.28 -0.75 4.34 3.99 1p1pA9 ALA 9 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1p1pA9 ALA 10 H 0.03 0.01 -0.54 -0.55 8.40 7.35 1p1pA9 ALA 10 HA 0.02 0.17 0.69 -0.75 4.34 4.46 1p1pA9 ALA 10 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1p1pA9 CYS 11 H 0.05 0.53 -0.11 -0.55 8.50 8.42 1p1pA9 CYS 11 HA 0.04 -0.02 0.63 -0.75 4.58 4.48 1p1pA9 CYS 11 HB2 0.03 0.09 -0.37 -0.04 2.97 2.67 1p1pA9 CYS 11 HB3 0.05 -0.13 -0.22 -0.04 2.97 2.62 1p1pA9 HIS 12 H 0.09 0.29 0.31 -0.55 8.41 8.56 1p1pA9 HIS 12 HA 0.03 0.19 0.49 -0.75 4.63 4.59 1p1pA9 HIS 12 HB2 0.02 0.10 -0.19 -0.04 3.26 3.15 1p1pA9 HIS 12 HB3 0.01 -0.22 0.01 -0.04 3.20 2.96 1p1pA9 HIS 12 HD2 0.03 0.06 0.09 -0.04 6.97 7.11 1p1pA9 HIS 12 HE1 0.06 0.01 -0.04 -0.04 7.75 7.74 1p1pA9 PRO 13 HA -0.08 0.00 0.52 -0.51 4.44 4.36 1p1pA9 PRO 13 HB2 -0.16 0.04 0.26 -0.04 2.28 2.37 1p1pA9 PRO 13 HB3 -0.02 -0.03 0.19 -0.04 2.02 2.13 1p1pA9 PRO 13 HG2 -0.27 0.05 0.02 -0.04 2.03 1.79 1p1pA9 PRO 13 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 1p1pA9 PRO 13 HD2 -1.23 0.18 0.21 -0.04 3.68 2.80 1p1pA9 PRO 13 HD3 -0.21 0.15 0.15 -0.04 3.65 3.71 1p1pA9 CYS 14 H 0.01 0.40 -0.33 -0.55 8.50 8.03 1p1pA9 CYS 14 HA -0.00 0.12 0.60 -0.75 4.58 4.54 1p1pA9 CYS 14 HB2 0.14 0.09 -0.34 -0.04 2.97 2.81 1p1pA9 CYS 14 HB3 0.31 -0.11 -0.19 -0.04 2.97 2.94 1p1pA9 SER 15 H 0.09 0.03 0.05 -0.55 8.46 8.08 1p1pA9 SER 15 HA 0.01 0.13 0.51 -0.75 4.49 4.39 1p1pA9 SER 15 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 1p1pA9 SER 15 HB3 0.03 -0.11 0.15 -0.04 3.93 3.96 1p1pA9 CYS 16 H -0.02 -0.15 -0.23 -0.55 8.50 7.56 1p1pA9 CYS 16 HA -0.07 0.07 0.39 -0.75 4.58 4.22 1p1pA9 CYS 16 HB2 -0.07 -0.12 -0.21 -0.04 2.97 2.53 1p1pA9 CYS 16 HB3 -0.08 0.02 -0.24 -0.04 2.97 2.62 1p1pA9 LYS 17 H -0.06 0.08 0.04 -0.55 8.42 7.92 1p1pA9 LYS 17 HA -0.03 0.16 0.37 -0.75 4.32 4.06 1p1pA9 LYS 17 HB2 -0.05 -0.07 0.15 -0.04 1.87 1.86 1p1pA9 LYS 17 HB3 -0.03 0.03 0.01 -0.04 1.79 1.75 1p1pA9 LYS 17 HG2 -0.03 0.05 0.02 -0.04 1.46 1.46 1p1pA9 LYS 17 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 1p1pA9 LYS 17 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 1p1pA9 LYS 17 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1p1pA9 LYS 17 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1p1pA9 LYS 17 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1p1pA9 ASP 18 H -0.05 0.08 -0.16 -0.55 8.40 7.71 1p1pA9 ASP 18 HA -0.04 0.19 0.76 -0.75 4.63 4.79 1p1pA9 ASP 18 HB2 -0.03 -0.00 0.03 -0.04 2.71 2.67 1p1pA9 ASP 18 HB3 -0.04 -0.03 0.17 -0.04 2.70 2.76 1p1pA9 ARG 19 H -0.06 0.31 -0.36 -0.55 8.46 7.80 1p1pA9 ARG 19 HA -0.10 0.05 0.11 -0.75 4.34 3.65 1p1pA9 ARG 19 HB2 -0.10 -0.07 -0.49 -0.04 1.90 1.21 1p1pA9 ARG 19 HB3 -0.06 0.31 -0.33 -0.04 1.80 1.68 1p1pA9 ARG 19 HG2 -0.09 -0.11 -0.10 -0.04 1.67 1.33 1p1pA9 ARG 19 HG3 -0.04 0.19 -0.01 -0.04 1.67 1.78 1p1pA9 ARG 19 HD2 -0.07 -0.13 -0.08 -0.04 3.22 2.90 1p1pA9 ARG 19 HD3 -0.04 -0.01 -0.17 -0.04 3.22 2.96 1p1pA9 SER 21 H -0.23 0.18 0.05 -0.55 8.46 7.92 1p1pA9 SER 21 HA -0.09 0.07 -0.29 -0.75 4.49 3.43 1p1pA9 SER 21 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 1p1pA9 SER 21 HB3 -0.05 0.06 0.19 -0.04 3.93 4.09 1p1pA9 TYR 22 H -0.39 0.21 0.17 -0.55 8.29 7.72 1p1pA9 TYR 22 HA 0.00 0.09 0.46 -0.75 4.56 4.35 1p1pA9 TYR 22 HB2 -0.00 0.04 -0.03 -0.04 3.06 3.04 1p1pA9 TYR 22 HB3 -0.00 0.03 0.13 -0.04 2.98 3.09 1p1pA9 TYR 22 HD2 -0.03 0.01 0.06 -0.04 7.15 7.15 1p1pA9 TYR 22 HE2 -0.05 -0.01 0.06 -0.04 6.85 6.82 1p1pA9 CYS 23 H -0.03 0.13 -0.37 -0.55 8.50 7.69 1p1pA9 CYS 23 HA 0.09 0.12 0.50 -0.75 4.58 4.53 1p1pA9 CYS 23 HB2 0.12 -0.04 0.01 -0.04 2.97 3.02 1p1pA9 CYS 23 HB3 0.01 0.10 0.13 -0.04 2.97 3.17 1p1pA9 GLY 24 H 0.03 0.37 -0.96 -0.55 8.43 7.33 1p1pA9 GLY 24 HA2 0.01 0.12 0.64 -0.51 4.01 4.27 1p1pA9 GLY 24 HA3 -0.00 -0.01 0.24 -0.51 4.01 3.73 1p1pA9 GLN 25 H 0.04 0.15 -0.20 -0.55 8.47 7.91 1p1pA9 GLN 25 HA 0.02 0.14 0.38 -0.75 4.36 4.15 1p1pA9 GLN 25 HB2 0.06 0.05 0.04 -0.04 2.15 2.26 1p1pA9 GLN 25 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 1p1pA9 GLN 25 HG2 0.04 0.20 -0.45 -0.04 2.40 2.15 1p1pA9 GLN 25 HG3 0.05 -0.09 -0.11 -0.04 2.39 2.20 1p1pA9 GLN 25 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 1p1pA9 GLN 25 HE22 0.02 -0.02 0.03 -0.04 7.69 7.67