============================================================================= 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 -8.114 4.614 -3.521 -99.200 -91.000 HIS 12 0.900 -0.787 -3.029 5.829 -99.200 -91.000 TYR 21 0.840 4.838 3.749 5.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA2 GLY 1 HA2 0.02 -0.06 0.15 -0.51 4.01 3.61 1p1pA2 GLY 1 HA3 -0.02 -0.06 0.13 -0.51 4.01 3.56 1p1pA2 CYS 2 H -0.06 -0.11 -0.08 -0.55 8.50 7.71 1p1pA2 CYS 2 HA -0.03 0.20 0.51 -0.75 4.58 4.50 1p1pA2 CYS 2 HB2 -0.06 0.20 -0.06 -0.04 2.97 3.01 1p1pA2 CYS 2 HB3 -0.06 -0.17 0.04 -0.04 2.97 2.74 1p1pA2 CYS 3 H 0.01 0.14 0.07 -0.55 8.50 8.17 1p1pA2 CYS 3 HA 0.20 0.14 0.45 -0.75 4.58 4.62 1p1pA2 CYS 3 HB2 0.07 -0.02 0.09 -0.04 2.97 3.06 1p1pA2 CYS 3 HB3 0.06 -0.01 -0.08 -0.04 2.97 2.89 1p1pA2 GLY 4 H -0.04 -0.15 -0.40 -0.55 8.43 7.29 1p1pA2 GLY 4 HA2 -0.01 0.28 0.07 -0.51 4.01 3.84 1p1pA2 GLY 4 HA3 -0.06 -0.02 0.15 -0.51 4.01 3.57 1p1pA2 SER 5 H -0.24 0.05 -0.55 -0.55 8.46 7.18 1p1pA2 SER 5 HA -0.16 0.02 0.37 -0.75 4.49 3.96 1p1pA2 SER 5 HB2 -0.92 0.03 0.01 -0.04 3.95 3.03 1p1pA2 SER 5 HB3 -0.37 -0.02 -0.01 -0.04 3.93 3.49 1p1pA2 TYR 6 H -0.48 0.34 -0.07 -0.55 8.29 7.53 1p1pA2 TYR 6 HA 0.01 0.06 0.57 -0.75 4.56 4.44 1p1pA2 TYR 6 HB2 0.01 0.03 0.09 -0.04 3.06 3.14 1p1pA2 TYR 6 HB3 0.01 -0.04 0.11 -0.04 2.98 3.01 1p1pA2 TYR 6 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 1p1pA2 TYR 6 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 1p1pA2 PRO 7 HA 0.05 0.06 0.29 -0.51 4.44 4.32 1p1pA2 PRO 7 HB2 0.05 -0.06 0.11 -0.04 2.28 2.34 1p1pA2 PRO 7 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 1p1pA2 PRO 7 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 1p1pA2 PRO 7 HG3 0.05 0.07 0.11 -0.04 2.03 2.22 1p1pA2 PRO 7 HD2 0.14 0.05 0.21 -0.04 3.68 4.04 1p1pA2 PRO 7 HD3 0.12 0.19 0.24 -0.04 3.65 4.16 1p1pA2 ASN 8 H 0.04 0.18 0.09 -0.55 8.53 8.29 1p1pA2 ASN 8 HA 0.06 0.08 0.18 -0.75 4.76 4.33 1p1pA2 ASN 8 HB2 0.04 0.06 0.11 -0.04 2.88 3.06 1p1pA2 ASN 8 HB3 0.04 -0.05 0.11 -0.04 2.79 2.86 1p1pA2 ASN 8 HD21 0.06 -0.09 -0.49 -0.04 7.03 6.47 1p1pA2 ASN 8 HD22 0.13 0.02 -0.39 -0.04 7.74 7.46 1p1pA2 ALA 9 H 0.04 0.36 -0.68 -0.55 8.40 7.57 1p1pA2 ALA 9 HA 0.02 0.09 0.56 -0.75 4.34 4.26 1p1pA2 ALA 9 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1p1pA2 ALA 10 H 0.04 0.08 -0.02 -0.55 8.40 7.95 1p1pA2 ALA 10 HA 0.03 0.21 0.68 -0.75 4.34 4.50 1p1pA2 ALA 10 HB3 0.03 -0.01 0.04 -0.04 1.41 1.44 1p1pA2 CYS 11 H 0.06 0.07 0.07 -0.55 8.50 8.15 1p1pA2 CYS 11 HA 0.08 -0.10 0.23 -0.75 4.58 4.03 1p1pA2 CYS 11 HB2 0.07 0.08 -0.19 -0.04 2.97 2.90 1p1pA2 CYS 11 HB3 0.06 -0.04 -0.51 -0.04 2.97 2.44 1p1pA2 HIS 12 H 0.13 0.04 0.13 -0.55 8.41 8.16 1p1pA2 HIS 12 HA 0.03 0.26 0.75 -0.75 4.63 4.90 1p1pA2 HIS 12 HB2 0.02 0.23 0.10 -0.04 3.26 3.57 1p1pA2 HIS 12 HB3 0.02 -0.19 0.04 -0.04 3.20 3.03 1p1pA2 HIS 12 HD2 0.02 0.08 0.05 -0.04 6.97 7.08 1p1pA2 HIS 12 HE1 0.04 0.00 -0.02 -0.04 7.75 7.74 1p1pA2 PRO 13 HA -0.08 -0.06 0.42 -0.51 4.44 4.21 1p1pA2 PRO 13 HB2 -0.13 0.06 0.22 -0.04 2.28 2.39 1p1pA2 PRO 13 HB3 -0.04 -0.00 0.15 -0.04 2.02 2.09 1p1pA2 PRO 13 HG2 -0.15 0.05 -0.00 -0.04 2.03 1.88 1p1pA2 PRO 13 HG3 -0.06 0.11 0.08 -0.04 2.03 2.11 1p1pA2 PRO 13 HD2 -1.15 0.19 0.21 -0.04 3.68 2.89 1p1pA2 PRO 13 HD3 -0.24 0.15 0.14 -0.04 3.65 3.66 1p1pA2 CYS 14 H 0.03 0.39 -0.39 -0.55 8.50 7.99 1p1pA2 CYS 14 HA -0.01 0.11 0.61 -0.75 4.58 4.55 1p1pA2 CYS 14 HB2 0.11 -0.03 -0.06 -0.04 2.97 2.95 1p1pA2 CYS 14 HB3 0.07 0.12 0.02 -0.04 2.97 3.14 1p1pA2 SER 15 H 0.08 0.08 0.08 -0.55 8.46 8.15 1p1pA2 SER 15 HA 0.03 0.13 0.34 -0.75 4.49 4.24 1p1pA2 SER 15 HB2 0.05 -0.09 0.05 -0.04 3.95 3.92 1p1pA2 SER 15 HB3 0.03 0.05 0.04 -0.04 3.93 4.01 1p1pA2 CYS 16 H 0.01 -0.09 -0.36 -0.55 8.50 7.52 1p1pA2 CYS 16 HA 0.01 0.03 0.42 -0.75 4.58 4.29 1p1pA2 CYS 16 HB2 -0.02 -0.05 -0.21 -0.04 2.97 2.65 1p1pA2 CYS 16 HB3 -0.01 0.03 -0.23 -0.04 2.97 2.72 1p1pA2 LYS 17 H 0.00 0.05 0.06 -0.55 8.42 7.98 1p1pA2 LYS 17 HA -0.00 0.15 0.40 -0.75 4.32 4.11 1p1pA2 LYS 17 HB2 -0.00 -0.08 0.15 -0.04 1.87 1.89 1p1pA2 LYS 17 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 1p1pA2 LYS 17 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 1p1pA2 LYS 17 HG3 0.00 -0.04 0.08 -0.04 1.46 1.46 1p1pA2 LYS 17 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1p1pA2 LYS 17 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1p1pA2 LYS 17 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1p1pA2 LYS 17 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1p1pA2 ASP 18 H -0.01 0.04 -0.18 -0.55 8.40 7.71 1p1pA2 ASP 18 HA -0.02 0.21 0.75 -0.75 4.63 4.81 1p1pA2 ASP 18 HB2 -0.01 0.00 0.02 -0.04 2.71 2.68 1p1pA2 ASP 18 HB3 -0.01 -0.05 0.17 -0.04 2.70 2.77 1p1pA2 ARG 19 H -0.04 0.32 -0.33 -0.55 8.46 7.85 1p1pA2 ARG 19 HA -0.07 0.02 0.25 -0.75 4.34 3.78 1p1pA2 ARG 19 HB2 -0.08 -0.15 -0.37 -0.04 1.90 1.27 1p1pA2 ARG 19 HB3 -0.03 0.34 -0.25 -0.04 1.80 1.82 1p1pA2 ARG 19 HG2 -0.09 -0.09 -0.08 -0.04 1.67 1.38 1p1pA2 ARG 19 HG3 -0.03 0.21 0.02 -0.04 1.67 1.84 1p1pA2 ARG 19 HD2 -0.06 -0.14 -0.10 -0.04 3.22 2.89 1p1pA2 ARG 19 HD3 -0.04 0.00 -0.17 -0.04 3.22 2.98 1p1pA2 SER 21 H -0.19 0.18 0.05 -0.55 8.46 7.95 1p1pA2 SER 21 HA -0.07 0.03 -0.42 -0.75 4.49 3.27 1p1pA2 SER 21 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 1p1pA2 SER 21 HB3 -0.04 0.06 0.24 -0.04 3.93 4.14 1p1pA2 TYR 22 H -0.25 0.21 0.17 -0.55 8.29 7.88 1p1pA2 TYR 22 HA 0.00 0.06 0.51 -0.75 4.56 4.37 1p1pA2 TYR 22 HB2 -0.00 0.04 -0.07 -0.04 3.06 2.98 1p1pA2 TYR 22 HB3 -0.01 0.01 0.12 -0.04 2.98 3.07 1p1pA2 TYR 22 HD2 -0.02 -0.00 0.05 -0.04 7.15 7.13 1p1pA2 TYR 22 HE2 -0.05 -0.01 0.05 -0.04 6.85 6.80 1p1pA2 CYS 23 H -0.01 0.13 -0.37 -0.55 8.50 7.70 1p1pA2 CYS 23 HA 0.11 0.11 0.27 -0.75 4.58 4.32 1p1pA2 CYS 23 HB2 0.04 0.17 0.10 -0.04 2.97 3.24 1p1pA2 CYS 23 HB3 0.04 0.05 0.07 -0.04 2.97 3.08 1p1pA2 GLY 24 H 0.05 0.33 -1.12 -0.55 8.43 7.15 1p1pA2 GLY 24 HA2 0.02 0.01 0.47 -0.51 4.01 4.01 1p1pA2 GLY 24 HA3 0.01 0.02 0.19 -0.51 4.01 3.72 1p1pA2 GLN 25 H 0.03 0.10 -0.01 -0.55 8.47 8.05 1p1pA2 GLN 25 HA 0.02 0.09 0.31 -0.75 4.36 4.03 1p1pA2 GLN 25 HB2 0.03 0.17 -0.11 -0.04 2.15 2.20 1p1pA2 GLN 25 HB3 0.05 0.00 -0.07 -0.04 2.02 1.97 1p1pA2 GLN 25 HG2 0.04 -0.03 -0.03 -0.04 2.40 2.33 1p1pA2 GLN 25 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 1p1pA2 GLN 25 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 1p1pA2 GLN 25 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66