============================================================================= 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 -7.140 4.964 -3.335 -99.200 -91.000 HIS 12 0.900 0.167 -3.933 5.708 -99.200 -91.000 TYR 21 0.840 4.582 3.279 5.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA12 GLY 1 HA2 0.01 0.03 0.16 -0.51 4.01 3.70 1p1pA12 GLY 1 HA3 0.05 -0.16 0.23 -0.51 4.01 3.62 1p1pA12 CYS 2 H 0.02 -0.05 0.10 -0.55 8.50 8.03 1p1pA12 CYS 2 HA -0.02 0.25 0.61 -0.75 4.58 4.66 1p1pA12 CYS 2 HB2 -0.08 0.13 -0.08 -0.04 2.97 2.90 1p1pA12 CYS 2 HB3 -0.06 -0.16 0.10 -0.04 2.97 2.81 1p1pA12 CYS 3 H 0.02 0.11 0.07 -0.55 8.50 8.14 1p1pA12 CYS 3 HA 0.13 0.22 0.68 -0.75 4.58 4.85 1p1pA12 CYS 3 HB2 0.02 -0.14 -0.19 -0.04 2.97 2.62 1p1pA12 CYS 3 HB3 0.04 0.04 -0.04 -0.04 2.97 2.97 1p1pA12 GLY 4 H 0.09 -0.15 -0.55 -0.55 8.43 7.28 1p1pA12 GLY 4 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 1p1pA12 GLY 4 HA3 0.07 0.14 0.16 -0.51 4.01 3.88 1p1pA12 SER 5 H 0.20 0.10 -0.56 -0.55 8.46 7.65 1p1pA12 SER 5 HA -0.06 0.14 0.56 -0.75 4.49 4.37 1p1pA12 SER 5 HB2 -0.15 0.00 -0.02 -0.04 3.95 3.73 1p1pA12 SER 5 HB3 -0.21 -0.01 0.13 -0.04 3.93 3.80 1p1pA12 TYR 6 H 0.12 0.42 -0.14 -0.55 8.29 8.13 1p1pA12 TYR 6 HA 0.00 0.17 0.74 -0.75 4.56 4.71 1p1pA12 TYR 6 HB2 0.00 0.00 0.06 -0.04 3.06 3.08 1p1pA12 TYR 6 HB3 0.00 0.01 0.03 -0.04 2.98 2.98 1p1pA12 TYR 6 HD2 0.00 -0.10 -0.12 -0.04 7.15 6.89 1p1pA12 TYR 6 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 1p1pA12 PRO 7 HA 0.04 0.11 0.09 -0.51 4.44 4.18 1p1pA12 PRO 7 HB2 0.04 -0.07 0.01 -0.04 2.28 2.23 1p1pA12 PRO 7 HB3 0.02 0.06 0.02 -0.04 2.02 2.09 1p1pA12 PRO 7 HG2 0.03 0.06 0.06 -0.04 2.03 2.14 1p1pA12 PRO 7 HG3 0.00 0.08 -0.00 -0.04 2.03 2.08 1p1pA12 PRO 7 HD2 0.10 0.07 0.21 -0.04 3.68 4.02 1p1pA12 PRO 7 HD3 0.12 0.16 0.24 -0.04 3.65 4.13 1p1pA12 ASN 8 H 0.04 0.20 0.15 -0.55 8.53 8.37 1p1pA12 ASN 8 HA 0.06 0.08 0.40 -0.75 4.76 4.54 1p1pA12 ASN 8 HB2 0.05 0.02 0.19 -0.04 2.88 3.10 1p1pA12 ASN 8 HB3 0.04 0.01 0.18 -0.04 2.79 2.98 1p1pA12 ASN 8 HD21 0.05 -0.04 0.00 -0.04 7.03 7.00 1p1pA12 ASN 8 HD22 0.08 -0.02 -0.04 -0.04 7.74 7.72 1p1pA12 ALA 9 H 0.04 0.32 -0.73 -0.55 8.40 7.48 1p1pA12 ALA 9 HA 0.02 0.08 0.56 -0.75 4.34 4.24 1p1pA12 ALA 9 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1p1pA12 ALA 10 H 0.03 0.18 -0.16 -0.55 8.40 7.91 1p1pA12 ALA 10 HA 0.03 0.11 0.37 -0.75 4.34 4.09 1p1pA12 ALA 10 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1p1pA12 CYS 11 H 0.06 0.26 -0.14 -0.55 8.50 8.14 1p1pA12 CYS 11 HA 0.05 0.07 0.71 -0.75 4.58 4.66 1p1pA12 CYS 11 HB2 0.05 0.08 -0.27 -0.04 2.97 2.80 1p1pA12 CYS 11 HB3 0.06 -0.03 -0.12 -0.04 2.97 2.84 1p1pA12 HIS 12 H 0.12 0.17 0.19 -0.55 8.41 8.34 1p1pA12 HIS 12 HA 0.04 0.26 0.61 -0.75 4.63 4.78 1p1pA12 HIS 12 HB2 0.02 0.05 0.01 -0.04 3.26 3.30 1p1pA12 HIS 12 HB3 0.02 -0.20 0.03 -0.04 3.20 3.00 1p1pA12 HIS 12 HD2 0.03 0.05 0.06 -0.04 6.97 7.07 1p1pA12 HIS 12 HE1 0.06 0.03 -0.04 -0.04 7.75 7.75 1p1pA12 PRO 13 HA -0.08 -0.00 0.46 -0.51 4.44 4.30 1p1pA12 PRO 13 HB2 -0.15 0.04 0.24 -0.04 2.28 2.36 1p1pA12 PRO 13 HB3 -0.01 -0.02 0.16 -0.04 2.02 2.11 1p1pA12 PRO 13 HG2 -0.26 0.05 -0.01 -0.04 2.03 1.77 1p1pA12 PRO 13 HG3 -0.05 0.10 0.07 -0.04 2.03 2.11 1p1pA12 PRO 13 HD2 -1.16 0.16 0.18 -0.04 3.68 2.83 1p1pA12 PRO 13 HD3 -0.19 0.17 0.11 -0.04 3.65 3.70 1p1pA12 CYS 14 H 0.02 0.40 -0.35 -0.55 8.50 8.02 1p1pA12 CYS 14 HA -0.00 0.12 0.59 -0.75 4.58 4.54 1p1pA12 CYS 14 HB2 0.14 0.09 -0.35 -0.04 2.97 2.81 1p1pA12 CYS 14 HB3 0.31 -0.12 -0.18 -0.04 2.97 2.93 1p1pA12 SER 15 H 0.10 0.01 0.05 -0.55 8.46 8.07 1p1pA12 SER 15 HA 0.02 0.13 0.48 -0.75 4.49 4.37 1p1pA12 SER 15 HB2 0.04 -0.09 0.11 -0.04 3.95 3.97 1p1pA12 SER 15 HB3 0.02 0.11 0.06 -0.04 3.93 4.08 1p1pA12 CYS 16 H -0.01 -0.17 -0.30 -0.55 8.50 7.48 1p1pA12 CYS 16 HA -0.04 0.06 0.38 -0.75 4.58 4.22 1p1pA12 CYS 16 HB2 -0.06 -0.09 -0.23 -0.04 2.97 2.54 1p1pA12 CYS 16 HB3 -0.07 0.02 -0.17 -0.04 2.97 2.71 1p1pA12 LYS 17 H -0.05 0.07 0.05 -0.55 8.42 7.94 1p1pA12 LYS 17 HA -0.03 0.15 0.37 -0.75 4.32 4.06 1p1pA12 LYS 17 HB2 -0.04 -0.08 0.15 -0.04 1.87 1.86 1p1pA12 LYS 17 HB3 -0.03 0.04 0.01 -0.04 1.79 1.76 1p1pA12 LYS 17 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 1p1pA12 LYS 17 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 1p1pA12 LYS 17 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1p1pA12 LYS 17 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1p1pA12 LYS 17 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 1p1pA12 LYS 17 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1p1pA12 ASP 18 H -0.05 0.07 -0.18 -0.55 8.40 7.69 1p1pA12 ASP 18 HA -0.04 0.19 0.77 -0.75 4.63 4.80 1p1pA12 ASP 18 HB2 -0.03 -0.00 0.02 -0.04 2.71 2.66 1p1pA12 ASP 18 HB3 -0.05 -0.03 0.17 -0.04 2.70 2.75 1p1pA12 ARG 19 H -0.06 0.31 -0.33 -0.55 8.46 7.83 1p1pA12 ARG 19 HA -0.10 0.04 0.13 -0.75 4.34 3.65 1p1pA12 ARG 19 HB2 -0.09 -0.08 -0.49 -0.04 1.90 1.20 1p1pA12 ARG 19 HB3 -0.05 0.32 -0.31 -0.04 1.80 1.71 1p1pA12 ARG 19 HG2 -0.09 -0.10 -0.10 -0.04 1.67 1.33 1p1pA12 ARG 19 HG3 -0.03 0.19 -0.00 -0.04 1.67 1.78 1p1pA12 ARG 19 HD2 -0.07 -0.13 -0.06 -0.04 3.22 2.92 1p1pA12 ARG 19 HD3 -0.04 -0.01 -0.15 -0.04 3.22 2.98 1p1pA12 SER 21 H -0.24 0.18 0.05 -0.55 8.46 7.91 1p1pA12 SER 21 HA -0.09 0.08 -0.11 -0.75 4.49 3.62 1p1pA12 SER 21 HB2 -0.00 0.03 -0.04 -0.04 3.95 3.89 1p1pA12 SER 21 HB3 -0.04 0.05 0.15 -0.04 3.93 4.05 1p1pA12 TYR 22 H -0.39 0.20 0.15 -0.55 8.29 7.71 1p1pA12 TYR 22 HA 0.00 0.06 0.39 -0.75 4.56 4.26 1p1pA12 TYR 22 HB2 -0.00 0.05 -0.03 -0.04 3.06 3.03 1p1pA12 TYR 22 HB3 -0.00 0.03 0.12 -0.04 2.98 3.09 1p1pA12 TYR 22 HD2 -0.03 0.01 0.06 -0.04 7.15 7.15 1p1pA12 TYR 22 HE2 -0.05 -0.00 0.06 -0.04 6.85 6.81 1p1pA12 CYS 23 H -0.03 0.13 -0.42 -0.55 8.50 7.63 1p1pA12 CYS 23 HA 0.09 0.12 0.45 -0.75 4.58 4.48 1p1pA12 CYS 23 HB2 0.12 -0.04 -0.00 -0.04 2.97 3.01 1p1pA12 CYS 23 HB3 0.01 0.11 0.12 -0.04 2.97 3.16 1p1pA12 GLY 24 H 0.03 0.39 -0.91 -0.55 8.43 7.40 1p1pA12 GLY 24 HA2 0.02 0.10 0.59 -0.51 4.01 4.21 1p1pA12 GLY 24 HA3 0.00 -0.01 0.26 -0.51 4.01 3.74 1p1pA12 GLN 25 H 0.04 0.16 -0.17 -0.55 8.47 7.95 1p1pA12 GLN 25 HA 0.02 0.07 0.28 -0.75 4.36 3.98 1p1pA12 GLN 25 HB2 0.03 0.16 -0.16 -0.04 2.15 2.14 1p1pA12 GLN 25 HB3 0.07 -0.03 -0.16 -0.04 2.02 1.85 1p1pA12 GLN 25 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1p1pA12 GLN 25 HG3 0.03 0.00 0.05 -0.04 2.39 2.42 1p1pA12 GLN 25 HE21 0.09 -0.01 -0.09 -0.04 6.97 6.92 1p1pA12 GLN 25 HE22 0.08 -0.03 -0.07 -0.04 7.69 7.62