============================================================================= 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 -6.251 4.505 -2.894 -99.200 -91.000 HIS 12 0.900 0.984 -4.748 5.678 -99.200 -91.000 TYR 21 0.840 4.141 3.221 6.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p1pA11 GLY 1 HA2 0.07 -0.02 0.15 -0.51 4.01 3.71 1p1pA11 GLY 1 HA3 0.08 -0.21 0.19 -0.51 4.01 3.56 1p1pA11 CYS 2 H 0.12 -0.17 0.10 -0.55 8.50 8.00 1p1pA11 CYS 2 HA -0.04 0.21 0.56 -0.75 4.58 4.56 1p1pA11 CYS 2 HB2 -0.04 -0.10 0.02 -0.04 2.97 2.81 1p1pA11 CYS 2 HB3 -0.06 -0.06 0.01 -0.04 2.97 2.81 1p1pA11 CYS 3 H 0.04 0.09 0.07 -0.55 8.50 8.16 1p1pA11 CYS 3 HA 0.09 0.34 0.58 -0.75 4.58 4.83 1p1pA11 CYS 3 HB2 0.04 -0.05 0.06 -0.04 2.97 2.98 1p1pA11 CYS 3 HB3 0.04 0.09 0.12 -0.04 2.97 3.18 1p1pA11 GLY 4 H 0.14 -0.02 -0.21 -0.55 8.43 7.80 1p1pA11 GLY 4 HA2 0.05 0.18 0.46 -0.51 4.01 4.19 1p1pA11 GLY 4 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 1p1pA11 SER 5 H -0.01 0.11 0.06 -0.55 8.46 8.07 1p1pA11 SER 5 HA -0.11 -0.02 0.27 -0.75 4.49 3.88 1p1pA11 SER 5 HB2 -0.24 0.31 0.06 -0.04 3.95 4.04 1p1pA11 SER 5 HB3 -0.24 -0.04 0.17 -0.04 3.93 3.78 1p1pA11 TYR 6 H 0.05 0.15 -0.33 -0.55 8.29 7.60 1p1pA11 TYR 6 HA 0.00 0.06 0.52 -0.75 4.56 4.39 1p1pA11 TYR 6 HB2 0.00 -0.06 -0.44 -0.04 3.06 2.51 1p1pA11 TYR 6 HB3 0.00 0.01 -0.01 -0.04 2.98 2.94 1p1pA11 TYR 6 HD2 -0.00 -0.08 -0.19 -0.04 7.15 6.83 1p1pA11 TYR 6 HE2 -0.00 0.02 -0.02 -0.04 6.85 6.81 1p1pA11 PRO 7 HA 0.06 0.14 0.39 -0.51 4.44 4.51 1p1pA11 PRO 7 HB2 0.04 -0.17 0.18 -0.04 2.28 2.29 1p1pA11 PRO 7 HB3 0.06 0.09 0.08 -0.04 2.02 2.21 1p1pA11 PRO 7 HG2 0.06 -0.07 -0.05 -0.04 2.03 1.93 1p1pA11 PRO 7 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 1p1pA11 PRO 7 HD2 0.25 0.17 0.15 -0.04 3.68 4.21 1p1pA11 PRO 7 HD3 0.20 0.15 0.14 -0.04 3.65 4.10 1p1pA11 ASN 8 H 0.04 0.10 0.12 -0.55 8.53 8.23 1p1pA11 ASN 8 HA 0.04 0.00 0.56 -0.75 4.76 4.60 1p1pA11 ASN 8 HB2 0.04 0.06 -0.23 -0.04 2.88 2.71 1p1pA11 ASN 8 HB3 0.03 0.02 0.12 -0.04 2.79 2.92 1p1pA11 ASN 8 HD21 0.04 -0.09 0.01 -0.04 7.03 6.94 1p1pA11 ASN 8 HD22 0.05 0.28 0.07 -0.04 7.74 8.10 1p1pA11 ALA 9 H 0.03 0.10 0.07 -0.55 8.40 8.05 1p1pA11 ALA 9 HA 0.02 0.12 0.56 -0.75 4.34 4.29 1p1pA11 ALA 9 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1p1pA11 ALA 10 H 0.01 0.02 -0.18 -0.55 8.40 7.70 1p1pA11 ALA 10 HA 0.02 0.19 0.28 -0.75 4.34 4.07 1p1pA11 ALA 10 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1p1pA11 CYS 11 H 0.03 0.10 -0.18 -0.55 8.50 7.91 1p1pA11 CYS 11 HA 0.02 0.09 0.62 -0.75 4.58 4.55 1p1pA11 CYS 11 HB2 0.03 -0.10 -0.03 -0.04 2.97 2.83 1p1pA11 CYS 11 HB3 0.04 0.02 0.24 -0.04 2.97 3.24 1p1pA11 HIS 12 H 0.10 0.25 0.30 -0.55 8.41 8.51 1p1pA11 HIS 12 HA 0.03 0.25 0.47 -0.75 4.63 4.62 1p1pA11 HIS 12 HB2 0.01 0.06 0.04 -0.04 3.26 3.33 1p1pA11 HIS 12 HB3 0.01 -0.16 0.03 -0.04 3.20 3.03 1p1pA11 HIS 12 HD2 0.03 0.04 0.05 -0.04 6.97 7.05 1p1pA11 HIS 12 HE1 0.05 0.01 -0.05 -0.04 7.75 7.71 1p1pA11 PRO 13 HA -0.08 0.01 0.38 -0.51 4.44 4.24 1p1pA11 PRO 13 HB2 -0.23 0.00 0.23 -0.04 2.28 2.24 1p1pA11 PRO 13 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 1p1pA11 PRO 13 HG2 -0.25 0.03 -0.02 -0.04 2.03 1.75 1p1pA11 PRO 13 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 1p1pA11 PRO 13 HD2 -1.17 0.14 0.15 -0.04 3.68 2.76 1p1pA11 PRO 13 HD3 -0.19 0.20 0.09 -0.04 3.65 3.71 1p1pA11 CYS 14 H 0.00 0.47 -0.16 -0.55 8.50 8.26 1p1pA11 CYS 14 HA -0.00 0.19 0.66 -0.75 4.58 4.67 1p1pA11 CYS 14 HB2 0.16 0.03 -0.49 -0.04 2.97 2.63 1p1pA11 CYS 14 HB3 0.29 -0.09 -0.17 -0.04 2.97 2.97 1p1pA11 SER 15 H 0.06 0.08 0.12 -0.55 8.46 8.18 1p1pA11 SER 15 HA 0.00 0.10 0.49 -0.75 4.49 4.33 1p1pA11 SER 15 HB2 0.02 -0.01 0.20 -0.04 3.95 4.12 1p1pA11 SER 15 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.03 1p1pA11 CYS 16 H -0.03 -0.12 -0.31 -0.55 8.50 7.49 1p1pA11 CYS 16 HA -0.06 0.02 0.37 -0.75 4.58 4.16 1p1pA11 CYS 16 HB2 -0.07 -0.09 -0.25 -0.04 2.97 2.52 1p1pA11 CYS 16 HB3 -0.07 -0.01 -0.43 -0.04 2.97 2.42 1p1pA11 LYS 17 H -0.05 0.05 0.06 -0.55 8.42 7.93 1p1pA11 LYS 17 HA -0.02 0.17 0.52 -0.75 4.32 4.23 1p1pA11 LYS 17 HB2 -0.03 -0.07 0.17 -0.04 1.87 1.90 1p1pA11 LYS 17 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 1p1pA11 LYS 17 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1p1pA11 LYS 17 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 1p1pA11 LYS 17 HD2 -0.03 0.11 -0.06 -0.04 1.69 1.67 1p1pA11 LYS 17 HD3 -0.04 -0.05 0.07 -0.04 1.68 1.62 1p1pA11 LYS 17 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1p1pA11 LYS 17 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1p1pA11 ASP 18 H -0.04 0.06 -0.08 -0.55 8.40 7.80 1p1pA11 ASP 18 HA -0.03 0.20 0.78 -0.75 4.63 4.83 1p1pA11 ASP 18 HB2 -0.02 -0.01 0.05 -0.04 2.71 2.70 1p1pA11 ASP 18 HB3 -0.02 -0.02 0.19 -0.04 2.70 2.80 1p1pA11 ARG 19 H -0.05 0.33 -0.37 -0.55 8.46 7.81 1p1pA11 ARG 19 HA -0.09 0.08 0.21 -0.75 4.34 3.79 1p1pA11 ARG 19 HB2 -0.10 -0.06 -0.52 -0.04 1.90 1.18 1p1pA11 ARG 19 HB3 -0.06 0.22 -0.28 -0.04 1.80 1.64 1p1pA11 ARG 19 HG2 -0.11 -0.13 -0.32 -0.04 1.67 1.07 1p1pA11 ARG 19 HG3 -0.06 0.07 0.06 -0.04 1.67 1.70 1p1pA11 ARG 19 HD2 -0.03 0.10 0.02 -0.04 3.22 3.27 1p1pA11 ARG 19 HD3 -0.03 0.23 0.00 -0.04 3.22 3.38 1p1pA11 SER 21 H -0.21 0.16 -0.01 -0.55 8.46 7.86 1p1pA11 SER 21 HA -0.10 0.04 -0.56 -0.75 4.49 3.13 1p1pA11 SER 21 HB2 -0.02 0.04 -0.01 -0.04 3.95 3.92 1p1pA11 SER 21 HB3 -0.06 0.09 0.21 -0.04 3.93 4.14 1p1pA11 TYR 22 H -0.41 0.18 0.13 -0.55 8.29 7.64 1p1pA11 TYR 22 HA -0.00 0.12 0.66 -0.75 4.56 4.58 1p1pA11 TYR 22 HB2 -0.02 0.04 -0.02 -0.04 3.06 3.01 1p1pA11 TYR 22 HB3 -0.01 0.03 0.13 -0.04 2.98 3.09 1p1pA11 TYR 22 HD2 -0.05 0.01 0.04 -0.04 7.15 7.12 1p1pA11 TYR 22 HE2 -0.04 -0.00 0.03 -0.04 6.85 6.79 1p1pA11 CYS 23 H -0.05 0.17 -0.26 -0.55 8.50 7.81 1p1pA11 CYS 23 HA 0.09 0.13 0.69 -0.75 4.58 4.74 1p1pA11 CYS 23 HB2 0.11 -0.05 -0.02 -0.04 2.97 2.96 1p1pA11 CYS 23 HB3 0.02 0.13 0.19 -0.04 2.97 3.27 1p1pA11 GLY 24 H 0.04 0.34 -0.85 -0.55 8.43 7.43 1p1pA11 GLY 24 HA2 0.01 0.01 0.18 -0.51 4.01 3.70 1p1pA11 GLY 24 HA3 -0.00 0.06 0.38 -0.51 4.01 3.93 1p1pA11 GLN 25 H 0.04 0.09 0.03 -0.55 8.47 8.08 1p1pA11 GLN 25 HA 0.02 0.14 0.42 -0.75 4.36 4.19 1p1pA11 GLN 25 HB2 0.05 0.04 0.07 -0.04 2.15 2.28 1p1pA11 GLN 25 HB3 0.03 -0.05 0.08 -0.04 2.02 2.05 1p1pA11 GLN 25 HG2 0.02 -0.02 0.06 -0.04 2.40 2.41 1p1pA11 GLN 25 HG3 0.03 0.20 -0.42 -0.04 2.39 2.15 1p1pA11 GLN 25 HE21 0.08 0.24 -0.54 -0.04 6.97 6.71 1p1pA11 GLN 25 HE22 0.08 -0.08 -0.18 -0.04 7.69 7.47