============================================================================= 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. TRP 13 1.040 19.831 26.896 26.626 -99.200 -91.000 TRP6 13 1.020 21.960 27.794 26.007 -99.200 -91.000 HIS 17 0.900 19.093 28.829 23.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA19 ARG 2 H 0.09 -0.10 0.02 -0.55 8.46 7.92 1q2jA19 ARG 2 HA -0.06 0.04 0.19 -0.75 4.34 3.76 1q2jA19 ARG 2 HB2 -0.09 0.06 0.03 -0.04 1.90 1.86 1q2jA19 ARG 2 HB3 0.23 -0.18 0.09 -0.04 1.80 1.90 1q2jA19 ARG 2 HG2 -0.31 -0.06 -0.15 -0.04 1.67 1.12 1q2jA19 ARG 2 HG3 -0.27 0.03 -0.07 -0.04 1.67 1.32 1q2jA19 ARG 2 HD2 -1.27 0.02 -0.03 -0.04 3.22 1.89 1q2jA19 ARG 2 HD3 -1.71 -0.03 -0.07 -0.04 3.22 1.38 1q2jA19 CYS 3 H 0.23 0.15 0.07 -0.55 8.50 8.40 1q2jA19 CYS 3 HA 0.07 0.21 0.85 -0.75 4.58 4.96 1q2jA19 CYS 3 HB2 0.29 -0.07 0.15 -0.04 2.97 3.30 1q2jA19 CYS 3 HB3 0.13 0.42 0.32 -0.04 2.97 3.80 1q2jA19 CYS 4 H 0.09 -0.01 -0.14 -0.55 8.50 7.89 1q2jA19 CYS 4 HA 0.05 0.31 0.83 -0.75 4.58 5.02 1q2jA19 CYS 4 HB2 0.08 -0.12 0.02 -0.04 2.97 2.91 1q2jA19 CYS 4 HB3 0.05 0.10 0.05 -0.04 2.97 3.13 1q2jA19 ASN 5 H 0.04 0.04 -0.25 -0.55 8.53 7.82 1q2jA19 ASN 5 HA 0.02 0.27 0.82 -0.75 4.76 5.11 1q2jA19 ASN 5 HB2 0.01 0.05 0.16 -0.04 2.88 3.06 1q2jA19 ASN 5 HB3 0.02 0.01 -0.10 -0.04 2.79 2.69 1q2jA19 ASN 5 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1q2jA19 ASN 5 HD22 0.00 0.05 -0.07 -0.04 7.74 7.69 1q2jA19 GLY 6 H 0.02 0.25 -0.26 -0.55 8.43 7.89 1q2jA19 GLY 6 HA2 0.01 0.19 0.57 -0.51 4.01 4.27 1q2jA19 GLY 6 HA3 0.01 0.02 0.24 -0.51 4.01 3.77 1q2jA19 ARG 7 H 0.01 0.18 0.06 -0.55 8.46 8.16 1q2jA19 ARG 7 HA 0.01 0.15 0.41 -0.75 4.34 4.15 1q2jA19 ARG 7 HB2 0.01 0.05 0.19 -0.04 1.90 2.10 1q2jA19 ARG 7 HB3 0.01 0.00 0.09 -0.04 1.80 1.86 1q2jA19 ARG 7 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1q2jA19 ARG 7 HG3 0.01 0.00 -0.14 -0.04 1.67 1.50 1q2jA19 ARG 7 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1q2jA19 ARG 7 HD3 0.01 0.03 0.06 -0.04 3.22 3.28 1q2jA19 ARG 8 H 0.02 0.14 -0.85 -0.55 8.46 7.22 1q2jA19 ARG 8 HA 0.02 0.25 0.90 -0.75 4.34 4.76 1q2jA19 ARG 8 HB2 0.03 -0.00 -0.23 -0.04 1.90 1.66 1q2jA19 ARG 8 HB3 0.02 0.07 -0.11 -0.04 1.80 1.74 1q2jA19 ARG 8 HG2 0.02 -0.08 -0.07 -0.04 1.67 1.50 1q2jA19 ARG 8 HG3 0.02 0.03 -0.07 -0.04 1.67 1.61 1q2jA19 ARG 8 HD2 0.01 0.03 -0.34 -0.04 3.22 2.87 1q2jA19 ARG 8 HD3 0.01 -0.07 -0.10 -0.04 3.22 3.02 1q2jA19 GLY 9 H 0.04 -0.00 0.04 -0.55 8.43 7.96 1q2jA19 GLY 9 HA2 0.05 0.34 0.62 -0.51 4.01 4.51 1q2jA19 GLY 9 HA3 0.03 0.32 0.77 -0.51 4.01 4.62 1q2jA19 CYS 10 H 0.03 0.61 -0.31 -0.55 8.50 8.29 1q2jA19 CYS 10 HA 0.06 0.17 0.86 -0.75 4.58 4.92 1q2jA19 CYS 10 HB2 0.03 0.02 0.24 -0.04 2.97 3.22 1q2jA19 CYS 10 HB3 0.03 0.02 0.12 -0.04 2.97 3.10 1q2jA19 SER 11 H 0.08 0.22 -0.11 -0.55 8.46 8.11 1q2jA19 SER 11 HA 0.03 0.16 0.52 -0.75 4.49 4.44 1q2jA19 SER 11 HB2 0.07 -0.08 0.04 -0.04 3.95 3.93 1q2jA19 SER 11 HB3 0.02 0.03 -0.00 -0.04 3.93 3.94 1q2jA19 SER 12 H 0.10 -0.01 -0.08 -0.55 8.46 7.92 1q2jA19 SER 12 HA 0.05 0.28 0.60 -0.75 4.49 4.66 1q2jA19 SER 12 HB2 0.04 0.20 -0.20 -0.04 3.95 3.95 1q2jA19 SER 12 HB3 0.11 -0.15 0.01 -0.04 3.93 3.86 1q2jA19 ARG 13 H 0.10 0.16 0.14 -0.55 8.46 8.31 1q2jA19 ARG 13 HA 0.07 0.25 0.66 -0.75 4.34 4.56 1q2jA19 ARG 13 HB2 0.07 -0.01 0.10 -0.04 1.90 2.01 1q2jA19 ARG 13 HB3 0.09 0.03 -0.03 -0.04 1.80 1.85 1q2jA19 ARG 13 HG2 0.04 0.02 0.02 -0.04 1.67 1.71 1q2jA19 ARG 13 HG3 0.04 0.04 0.08 -0.04 1.67 1.79 1q2jA19 ARG 13 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1q2jA19 ARG 13 HD3 0.03 0.02 -0.02 -0.04 3.22 3.22 1q2jA19 TRP 14 H 0.25 -0.02 -0.05 -0.55 7.97 7.61 1q2jA19 TRP 14 HA -0.02 0.18 0.58 -0.75 4.62 4.60 1q2jA19 TRP 14 HB2 -0.10 0.05 0.05 -0.04 3.23 3.20 1q2jA19 TRP 14 HB3 -0.12 -0.04 0.03 -0.04 3.23 3.06 1q2jA19 TRP 14 HD1 -0.15 0.04 0.01 -0.04 7.22 7.08 1q2jA19 TRP 14 HE1 -0.17 0.06 -0.01 -0.04 10.20 10.04 1q2jA19 TRP 14 HE3 -0.16 0.02 -0.58 -0.04 7.59 6.83 1q2jA19 TRP 14 HZ2 -0.05 0.08 -0.03 -0.04 7.44 7.40 1q2jA19 TRP 14 HZ3 -0.06 -0.11 -0.04 -0.04 7.13 6.87 1q2jA19 TRP 14 HH2 -0.01 0.03 -0.07 -0.04 7.19 7.09 1q2jA19 CYS 15 H 0.26 0.01 -0.29 -0.55 8.50 7.93 1q2jA19 CYS 15 HA 0.04 0.00 0.59 -0.75 4.58 4.46 1q2jA19 CYS 15 HB2 0.15 -0.05 0.34 -0.04 2.97 3.37 1q2jA19 CYS 15 HB3 0.20 0.25 0.31 -0.04 2.97 3.69 1q2jA19 ARG 16 H -0.06 0.39 -0.39 -0.55 8.46 7.84 1q2jA19 ARG 16 HA -0.02 0.24 0.78 -0.75 4.34 4.59 1q2jA19 ARG 16 HB2 -0.04 -0.05 0.03 -0.04 1.90 1.81 1q2jA19 ARG 16 HB3 -0.02 0.05 -0.01 -0.04 1.80 1.77 1q2jA19 ARG 16 HG2 0.03 0.13 -0.53 -0.04 1.67 1.25 1q2jA19 ARG 16 HG3 0.03 -0.12 -0.72 -0.04 1.67 0.82 1q2jA19 ARG 16 HD2 0.04 0.07 0.05 -0.04 3.22 3.33 1q2jA19 ARG 16 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1q2jA19 ASP 17 H -0.14 0.16 0.09 -0.55 8.40 7.96 1q2jA19 ASP 17 HA -0.24 0.20 0.59 -0.75 4.63 4.42 1q2jA19 ASP 17 HB2 -0.53 -0.02 0.14 -0.04 2.71 2.27 1q2jA19 ASP 17 HB3 -0.52 0.03 0.20 -0.04 2.70 2.37 1q2jA19 HIS 18 H -0.17 0.00 -0.61 -0.55 8.41 7.09 1q2jA19 HIS 18 HA -0.24 0.21 0.74 -0.75 4.63 4.59 1q2jA19 HIS 18 HB2 -1.41 -0.09 0.03 -0.04 3.26 1.75 1q2jA19 HIS 18 HB3 -0.40 0.03 0.04 -0.04 3.20 2.83 1q2jA19 HIS 18 HD2 -0.29 0.01 -0.04 -0.04 6.97 6.61 1q2jA19 HIS 18 HE1 -0.58 -0.03 0.14 -0.04 7.75 7.24 1q2jA19 SER 19 H -0.22 0.04 -0.03 -0.55 8.46 7.70 1q2jA19 SER 19 HA 0.07 0.12 0.59 -0.75 4.49 4.52 1q2jA19 SER 19 HB2 0.12 0.12 -0.14 -0.04 3.95 4.01 1q2jA19 SER 19 HB3 0.28 -0.17 0.03 -0.04 3.93 4.04 1q2jA19 ARG 20 H 0.01 0.24 0.05 -0.55 8.46 8.22 1q2jA19 ARG 20 HA -0.02 0.12 0.32 -0.75 4.34 4.01 1q2jA19 ARG 20 HB2 -0.01 0.02 0.17 -0.04 1.90 2.04 1q2jA19 ARG 20 HB3 -0.01 0.04 0.07 -0.04 1.80 1.86 1q2jA19 ARG 20 HG2 0.01 0.02 0.10 -0.04 1.67 1.76 1q2jA19 ARG 20 HG3 0.02 -0.01 0.03 -0.04 1.67 1.66 1q2jA19 ARG 20 HD2 0.00 0.02 0.07 -0.04 3.22 3.27 1q2jA19 ARG 20 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1q2jA19 CYS 21 H 0.02 0.85 -0.09 -0.55 8.50 8.73 1q2jA19 CYS 21 HA 0.01 0.13 0.59 -0.75 4.58 4.56 1q2jA19 CYS 21 HB2 0.03 0.00 0.22 -0.04 2.97 3.18 1q2jA19 CYS 21 HB3 0.03 0.07 -0.09 -0.04 2.97 2.94 1q2jA19 CYS 22 H 0.01 0.20 -0.03 -0.55 8.50 8.12 1q2jA19 CYS 22 HA 0.02 0.21 0.65 -0.75 4.58 4.70 1q2jA19 CYS 22 HB2 0.02 0.17 -0.15 -0.04 2.97 2.97 1q2jA19 CYS 22 HB3 0.00 -0.03 0.13 -0.04 2.97 3.02