============================================================================= 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 -9.344 5.235 -3.768 -99.200 -91.000 HIS 12 0.900 0.791 -4.040 5.232 -99.200 -91.000 TYR 21 0.840 4.664 3.277 5.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA6 GLY 1 HA2 -0.05 -0.05 0.12 -0.51 4.01 3.52 1p1pA6 GLY 1 HA3 -0.03 -0.13 0.17 -0.51 4.01 3.51 1p1pA6 CYS 2 H -0.03 -0.05 -0.04 -0.55 8.50 7.84 1p1pA6 CYS 2 HA -0.00 0.21 0.52 -0.75 4.58 4.55 1p1pA6 CYS 2 HB2 -0.03 0.08 -0.01 -0.04 2.97 2.97 1p1pA6 CYS 2 HB3 -0.02 -0.06 0.08 -0.04 2.97 2.93 1p1pA6 CYS 3 H 0.01 0.15 0.10 -0.55 8.50 8.21 1p1pA6 CYS 3 HA 0.11 0.15 0.46 -0.75 4.58 4.55 1p1pA6 CYS 3 HB2 0.05 -0.06 -0.02 -0.04 2.97 2.90 1p1pA6 CYS 3 HB3 0.03 0.07 -0.00 -0.04 2.97 3.02 1p1pA6 GLY 4 H -0.05 -0.09 -0.10 -0.55 8.43 7.63 1p1pA6 GLY 4 HA2 -0.12 0.03 0.28 -0.51 4.01 3.69 1p1pA6 GLY 4 HA3 -0.28 0.03 0.26 -0.51 4.01 3.51 1p1pA6 SER 5 H -0.50 0.10 0.19 -0.55 8.46 7.70 1p1pA6 SER 5 HA -0.13 0.07 0.43 -0.75 4.49 4.10 1p1pA6 SER 5 HB2 -0.10 0.01 0.09 -0.04 3.95 3.91 1p1pA6 SER 5 HB3 -0.16 -0.02 0.11 -0.04 3.93 3.82 1p1pA6 TYR 6 H -0.58 0.27 -0.15 -0.55 8.29 7.28 1p1pA6 TYR 6 HA 0.01 0.05 0.37 -0.75 4.56 4.23 1p1pA6 TYR 6 HB2 0.01 0.06 0.12 -0.04 3.06 3.21 1p1pA6 TYR 6 HB3 0.01 -0.03 0.11 -0.04 2.98 3.02 1p1pA6 TYR 6 HD2 0.00 0.03 0.00 -0.04 7.15 7.14 1p1pA6 TYR 6 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 1p1pA6 PRO 7 HA 0.04 0.17 -0.00 -0.51 4.44 4.14 1p1pA6 PRO 7 HB2 0.04 -0.02 -0.07 -0.04 2.28 2.19 1p1pA6 PRO 7 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 1p1pA6 PRO 7 HG2 0.05 0.02 0.06 -0.04 2.03 2.13 1p1pA6 PRO 7 HG3 0.06 0.13 0.09 -0.04 2.03 2.27 1p1pA6 PRO 7 HD2 0.08 0.04 0.17 -0.04 3.68 3.93 1p1pA6 PRO 7 HD3 0.15 0.09 0.25 -0.04 3.65 4.11 1p1pA6 ASN 8 H 0.03 0.19 0.09 -0.55 8.53 8.30 1p1pA6 ASN 8 HA 0.05 -0.12 0.47 -0.75 4.76 4.41 1p1pA6 ASN 8 HB2 0.03 0.06 0.13 -0.04 2.88 3.07 1p1pA6 ASN 8 HB3 0.03 0.03 0.18 -0.04 2.79 2.98 1p1pA6 ASN 8 HD21 0.06 0.28 -0.02 -0.04 7.03 7.31 1p1pA6 ASN 8 HD22 0.09 -0.05 -0.29 -0.04 7.74 7.45 1p1pA6 ALA 9 H 0.04 0.60 -0.19 -0.55 8.40 8.30 1p1pA6 ALA 9 HA 0.02 0.11 0.64 -0.75 4.34 4.35 1p1pA6 ALA 9 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 1p1pA6 ALA 10 H 0.04 0.11 -0.04 -0.55 8.40 7.97 1p1pA6 ALA 10 HA 0.04 0.14 0.13 -0.75 4.34 3.90 1p1pA6 ALA 10 HB3 0.02 0.04 0.09 -0.04 1.41 1.53 1p1pA6 CYS 11 H 0.06 0.09 -0.02 -0.55 8.50 8.08 1p1pA6 CYS 11 HA 0.07 0.13 0.66 -0.75 4.58 4.68 1p1pA6 CYS 11 HB2 0.05 -0.00 0.02 -0.04 2.97 3.00 1p1pA6 CYS 11 HB3 0.05 -0.02 -0.01 -0.04 2.97 2.95 1p1pA6 HIS 12 H 0.14 0.32 0.14 -0.55 8.41 8.46 1p1pA6 HIS 12 HA 0.04 0.25 0.77 -0.75 4.63 4.93 1p1pA6 HIS 12 HB2 0.03 0.05 0.04 -0.04 3.26 3.34 1p1pA6 HIS 12 HB3 0.03 -0.18 0.01 -0.04 3.20 3.02 1p1pA6 HIS 12 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1p1pA6 HIS 12 HE1 0.05 0.02 -0.07 -0.04 7.75 7.72 1p1pA6 PRO 13 HA -0.02 0.01 0.38 -0.51 4.44 4.30 1p1pA6 PRO 13 HB2 -0.03 0.02 0.21 -0.04 2.28 2.43 1p1pA6 PRO 13 HB3 0.05 0.05 0.12 -0.04 2.02 2.19 1p1pA6 PRO 13 HG2 -0.14 0.04 -0.06 -0.04 2.03 1.83 1p1pA6 PRO 13 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1p1pA6 PRO 13 HD2 -1.11 0.12 0.16 -0.04 3.68 2.81 1p1pA6 PRO 13 HD3 -0.19 0.20 0.13 -0.04 3.65 3.75 1p1pA6 CYS 14 H 0.06 0.40 -0.14 -0.55 8.50 8.28 1p1pA6 CYS 14 HA 0.04 0.20 0.66 -0.75 4.58 4.73 1p1pA6 CYS 14 HB2 0.19 0.09 -0.42 -0.04 2.97 2.78 1p1pA6 CYS 14 HB3 0.39 -0.12 -0.24 -0.04 2.97 2.96 1p1pA6 SER 15 H 0.11 0.07 0.10 -0.55 8.46 8.19 1p1pA6 SER 15 HA 0.04 0.10 0.56 -0.75 4.49 4.44 1p1pA6 SER 15 HB2 0.06 -0.02 0.21 -0.04 3.95 4.16 1p1pA6 SER 15 HB3 0.06 -0.01 0.21 -0.04 3.93 4.14 1p1pA6 CYS 16 H 0.03 -0.14 -0.25 -0.55 8.50 7.59 1p1pA6 CYS 16 HA 0.02 0.04 0.30 -0.75 4.58 4.18 1p1pA6 CYS 16 HB2 -0.00 -0.03 -0.21 -0.04 2.97 2.69 1p1pA6 CYS 16 HB3 0.00 0.02 -0.13 -0.04 2.97 2.82 1p1pA6 LYS 17 H 0.01 0.05 0.05 -0.55 8.42 7.98 1p1pA6 LYS 17 HA 0.00 0.17 0.52 -0.75 4.32 4.26 1p1pA6 LYS 17 HB2 0.00 -0.07 0.16 -0.04 1.87 1.92 1p1pA6 LYS 17 HB3 0.00 0.03 0.03 -0.04 1.79 1.80 1p1pA6 LYS 17 HG2 0.00 0.05 0.02 -0.04 1.46 1.49 1p1pA6 LYS 17 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1p1pA6 LYS 17 HD2 0.00 -0.02 0.03 -0.04 1.69 1.67 1p1pA6 LYS 17 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1p1pA6 LYS 17 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 1p1pA6 LYS 17 HE3 0.01 0.01 0.00 -0.04 2.99 2.96 1p1pA6 ASP 18 H -0.01 0.06 -0.07 -0.55 8.40 7.84 1p1pA6 ASP 18 HA -0.02 0.16 0.77 -0.75 4.63 4.79 1p1pA6 ASP 18 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.70 1p1pA6 ASP 18 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.84 1p1pA6 ARG 19 H -0.03 0.34 -0.33 -0.55 8.46 7.88 1p1pA6 ARG 19 HA -0.05 0.11 0.34 -0.75 4.34 3.99 1p1pA6 ARG 19 HB2 -0.04 -0.05 -0.46 -0.04 1.90 1.32 1p1pA6 ARG 19 HB3 -0.02 0.16 -0.41 -0.04 1.80 1.49 1p1pA6 ARG 19 HG2 -0.05 -0.08 -0.05 -0.04 1.67 1.45 1p1pA6 ARG 19 HG3 -0.05 -0.05 -0.09 -0.04 1.67 1.43 1p1pA6 ARG 19 HD2 -0.00 0.11 0.13 -0.04 3.22 3.41 1p1pA6 ARG 19 HD3 0.01 0.09 0.13 -0.04 3.22 3.41 1p1pA6 SER 21 H -0.37 0.15 0.05 -0.55 8.46 7.74 1p1pA6 SER 21 HA -0.11 0.10 0.26 -0.75 4.49 3.98 1p1pA6 SER 21 HB2 -0.03 0.03 -0.05 -0.04 3.95 3.86 1p1pA6 SER 21 HB3 -0.08 0.03 0.11 -0.04 3.93 3.95 1p1pA6 TYR 22 H -0.69 0.17 0.12 -0.55 8.29 7.33 1p1pA6 TYR 22 HA 0.00 0.09 0.44 -0.75 4.56 4.34 1p1pA6 TYR 22 HB2 -0.01 0.05 -0.05 -0.04 3.06 3.01 1p1pA6 TYR 22 HB3 -0.01 0.02 0.10 -0.04 2.98 3.05 1p1pA6 TYR 22 HD2 -0.04 0.02 0.04 -0.04 7.15 7.12 1p1pA6 TYR 22 HE2 -0.06 -0.01 0.05 -0.04 6.85 6.79 1p1pA6 CYS 23 H -0.06 0.14 -0.48 -0.55 8.50 7.54 1p1pA6 CYS 23 HA 0.07 0.16 0.72 -0.75 4.58 4.77 1p1pA6 CYS 23 HB2 0.15 -0.06 -0.03 -0.04 2.97 2.98 1p1pA6 CYS 23 HB3 0.03 0.15 0.16 -0.04 2.97 3.27 1p1pA6 GLY 24 H 0.02 0.41 -0.91 -0.55 8.43 7.40 1p1pA6 GLY 24 HA2 -0.00 0.06 0.47 -0.51 4.01 4.03 1p1pA6 GLY 24 HA3 -0.03 0.02 0.22 -0.51 4.01 3.71 1p1pA6 GLN 25 H 0.02 0.13 -0.08 -0.55 8.47 7.99 1p1pA6 GLN 25 HA 0.01 0.14 0.35 -0.75 4.36 4.10 1p1pA6 GLN 25 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1p1pA6 GLN 25 HB3 0.02 0.09 -0.03 -0.04 2.02 2.07 1p1pA6 GLN 25 HG2 0.04 0.03 -0.31 -0.04 2.40 2.12 1p1pA6 GLN 25 HG3 0.04 -0.02 0.01 -0.04 2.39 2.37 1p1pA6 GLN 25 HE21 0.03 -0.03 0.02 -0.04 6.97 6.96 1p1pA6 GLN 25 HE22 0.04 -0.05 0.02 -0.04 7.69 7.66