============================================================================= 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 19.940 27.149 27.222 -99.200 -91.000 TRP6 13 1.020 22.019 27.889 26.306 -99.200 -91.000 HIS 17 0.900 19.033 28.065 23.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA17 ARG 2 H 0.11 -0.01 -0.00 -0.55 8.46 8.01 1q2jA17 ARG 2 HA -0.08 0.03 0.19 -0.75 4.34 3.72 1q2jA17 ARG 2 HB2 -0.18 0.05 0.02 -0.04 1.90 1.75 1q2jA17 ARG 2 HB3 -0.04 -0.13 0.05 -0.04 1.80 1.63 1q2jA17 ARG 2 HG2 -0.41 -0.02 -0.23 -0.04 1.67 0.97 1q2jA17 ARG 2 HG3 -0.38 0.03 -0.03 -0.04 1.67 1.26 1q2jA17 ARG 2 HD2 -2.95 -0.01 -0.06 -0.04 3.22 0.17 1q2jA17 ARG 2 HD3 -1.52 -0.03 -0.07 -0.04 3.22 1.55 1q2jA17 CYS 3 H 0.31 0.14 0.00 -0.55 8.50 8.41 1q2jA17 CYS 3 HA 0.09 0.19 0.84 -0.75 4.58 4.94 1q2jA17 CYS 3 HB2 0.42 -0.07 0.17 -0.04 2.97 3.45 1q2jA17 CYS 3 HB3 0.18 0.46 0.42 -0.04 2.97 3.99 1q2jA17 CYS 4 H 0.08 0.14 -0.35 -0.55 8.50 7.81 1q2jA17 CYS 4 HA 0.05 0.22 0.61 -0.75 4.58 4.70 1q2jA17 CYS 4 HB2 0.08 -0.10 -0.10 -0.04 2.97 2.81 1q2jA17 CYS 4 HB3 0.05 0.09 0.12 -0.04 2.97 3.19 1q2jA17 ASN 5 H 0.03 0.09 -0.07 -0.55 8.53 8.04 1q2jA17 ASN 5 HA 0.02 0.27 0.82 -0.75 4.76 5.11 1q2jA17 ASN 5 HB2 0.02 -0.12 -0.09 -0.04 2.88 2.65 1q2jA17 ASN 5 HB3 0.01 0.03 0.11 -0.04 2.79 2.90 1q2jA17 ASN 5 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 1q2jA17 ASN 5 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1q2jA17 GLY 6 H 0.02 0.14 -0.17 -0.55 8.43 7.87 1q2jA17 GLY 6 HA2 0.01 0.24 0.64 -0.51 4.01 4.39 1q2jA17 GLY 6 HA3 0.01 -0.02 0.26 -0.51 4.01 3.75 1q2jA17 ARG 7 H 0.01 0.17 0.05 -0.55 8.46 8.14 1q2jA17 ARG 7 HA 0.01 0.20 0.58 -0.75 4.34 4.38 1q2jA17 ARG 7 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 1q2jA17 ARG 7 HB3 0.01 0.05 0.19 -0.04 1.80 2.00 1q2jA17 ARG 7 HG2 0.01 0.06 -0.04 -0.04 1.67 1.66 1q2jA17 ARG 7 HG3 0.01 -0.09 -0.09 -0.04 1.67 1.47 1q2jA17 ARG 7 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1q2jA17 ARG 7 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1q2jA17 ARG 8 H 0.02 -0.01 -0.73 -0.55 8.46 7.18 1q2jA17 ARG 8 HA 0.02 0.25 0.81 -0.75 4.34 4.66 1q2jA17 ARG 8 HB2 0.02 -0.09 -0.16 -0.04 1.90 1.63 1q2jA17 ARG 8 HB3 0.02 -0.13 -0.01 -0.04 1.80 1.64 1q2jA17 ARG 8 HG2 0.02 0.02 -0.06 -0.04 1.67 1.60 1q2jA17 ARG 8 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 1q2jA17 ARG 8 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1q2jA17 ARG 8 HD3 0.01 0.38 -0.16 -0.04 3.22 3.40 1q2jA17 GLY 9 H 0.03 0.04 -0.07 -0.55 8.43 7.88 1q2jA17 GLY 9 HA2 0.06 0.20 0.42 -0.51 4.01 4.17 1q2jA17 GLY 9 HA3 0.04 0.40 1.01 -0.51 4.01 4.94 1q2jA17 CYS 10 H 0.03 0.20 -0.32 -0.55 8.50 7.87 1q2jA17 CYS 10 HA 0.06 0.16 0.74 -0.75 4.58 4.79 1q2jA17 CYS 10 HB2 0.03 -0.04 0.21 -0.04 2.97 3.12 1q2jA17 CYS 10 HB3 0.03 0.03 0.14 -0.04 2.97 3.13 1q2jA17 SER 11 H 0.08 0.37 0.03 -0.55 8.46 8.39 1q2jA17 SER 11 HA 0.03 0.13 0.53 -0.75 4.49 4.42 1q2jA17 SER 11 HB2 0.06 -0.07 0.06 -0.04 3.95 3.96 1q2jA17 SER 11 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1q2jA17 SER 12 H 0.10 0.02 -0.03 -0.55 8.46 8.00 1q2jA17 SER 12 HA 0.05 0.27 0.60 -0.75 4.49 4.65 1q2jA17 SER 12 HB2 0.04 0.19 -0.22 -0.04 3.95 3.92 1q2jA17 SER 12 HB3 0.11 -0.15 0.04 -0.04 3.93 3.89 1q2jA17 ARG 13 H 0.10 0.15 0.15 -0.55 8.46 8.31 1q2jA17 ARG 13 HA 0.07 0.26 0.68 -0.75 4.34 4.59 1q2jA17 ARG 13 HB2 0.07 -0.02 0.10 -0.04 1.90 2.01 1q2jA17 ARG 13 HB3 0.09 0.03 -0.02 -0.04 1.80 1.85 1q2jA17 ARG 13 HG2 0.04 0.02 0.01 -0.04 1.67 1.70 1q2jA17 ARG 13 HG3 0.04 0.02 0.07 -0.04 1.67 1.76 1q2jA17 ARG 13 HD2 0.04 -0.06 -0.24 -0.04 3.22 2.92 1q2jA17 ARG 13 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 1q2jA17 TRP 14 H 0.26 -0.01 -0.01 -0.55 7.97 7.66 1q2jA17 TRP 14 HA 0.01 0.15 0.50 -0.75 4.62 4.52 1q2jA17 TRP 14 HB2 -0.08 0.05 0.08 -0.04 3.23 3.23 1q2jA17 TRP 14 HB3 -0.12 -0.04 0.04 -0.04 3.23 3.08 1q2jA17 TRP 14 HD1 -0.10 0.04 0.02 -0.04 7.22 7.13 1q2jA17 TRP 14 HE1 -0.13 0.06 -0.01 -0.04 10.20 10.07 1q2jA17 TRP 14 HE3 -0.17 0.03 -0.51 -0.04 7.59 6.89 1q2jA17 TRP 14 HZ2 -0.07 0.08 -0.03 -0.04 7.44 7.38 1q2jA17 TRP 14 HZ3 -0.08 -0.13 -0.03 -0.04 7.13 6.84 1q2jA17 TRP 14 HH2 -0.04 0.02 -0.06 -0.04 7.19 7.07 1q2jA17 CYS 15 H 0.24 0.02 -0.38 -0.55 8.50 7.83 1q2jA17 CYS 15 HA -0.04 -0.00 0.63 -0.75 4.58 4.41 1q2jA17 CYS 15 HB2 0.12 0.03 0.39 -0.04 2.97 3.48 1q2jA17 CYS 15 HB3 0.19 0.20 0.33 -0.04 2.97 3.66 1q2jA17 ARG 16 H -0.07 0.33 -0.33 -0.55 8.46 7.84 1q2jA17 ARG 16 HA -0.02 0.25 0.75 -0.75 4.34 4.56 1q2jA17 ARG 16 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.83 1q2jA17 ARG 16 HB3 -0.02 0.04 0.00 -0.04 1.80 1.79 1q2jA17 ARG 16 HG2 0.02 0.22 -0.73 -0.04 1.67 1.15 1q2jA17 ARG 16 HG3 0.03 0.08 -0.59 -0.04 1.67 1.15 1q2jA17 ARG 16 HD2 0.03 -0.06 0.03 -0.04 3.22 3.18 1q2jA17 ARG 16 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1q2jA17 ASP 17 H -0.09 0.15 0.11 -0.55 8.40 8.02 1q2jA17 ASP 17 HA -0.23 0.19 0.59 -0.75 4.63 4.43 1q2jA17 ASP 17 HB2 -0.51 -0.02 0.15 -0.04 2.71 2.29 1q2jA17 ASP 17 HB3 -0.58 0.02 0.19 -0.04 2.70 2.29 1q2jA17 HIS 18 H -0.12 -0.02 -0.51 -0.55 8.41 7.22 1q2jA17 HIS 18 HA -0.23 0.21 0.75 -0.75 4.63 4.61 1q2jA17 HIS 18 HB2 -1.12 -0.08 -0.01 -0.04 3.26 2.01 1q2jA17 HIS 18 HB3 -0.38 0.03 0.03 -0.04 3.20 2.84 1q2jA17 HIS 18 HD2 -0.29 0.01 -0.03 -0.04 6.97 6.61 1q2jA17 HIS 18 HE1 -0.58 -0.04 0.15 -0.04 7.75 7.24 1q2jA17 SER 19 H -0.22 0.01 0.00 -0.55 8.46 7.71 1q2jA17 SER 19 HA 0.05 0.12 0.59 -0.75 4.49 4.49 1q2jA17 SER 19 HB2 0.07 0.16 0.00 -0.04 3.95 4.15 1q2jA17 SER 19 HB3 0.15 -0.06 -0.17 -0.04 3.93 3.80 1q2jA17 ARG 20 H 0.02 0.19 0.05 -0.55 8.46 8.16 1q2jA17 ARG 20 HA -0.01 0.11 0.34 -0.75 4.34 4.02 1q2jA17 ARG 20 HB2 -0.00 0.01 0.17 -0.04 1.90 2.04 1q2jA17 ARG 20 HB3 -0.01 0.04 0.08 -0.04 1.80 1.88 1q2jA17 ARG 20 HG2 0.02 -0.02 0.10 -0.04 1.67 1.73 1q2jA17 ARG 20 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 1q2jA17 ARG 20 HD2 0.01 0.01 0.07 -0.04 3.22 3.26 1q2jA17 ARG 20 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 1q2jA17 CYS 21 H 0.01 0.81 -0.35 -0.55 8.50 8.43 1q2jA17 CYS 21 HA 0.02 0.14 0.71 -0.75 4.58 4.69 1q2jA17 CYS 21 HB2 0.05 0.10 0.17 -0.04 2.97 3.25 1q2jA17 CYS 21 HB3 0.03 0.04 0.19 -0.04 2.97 3.19 1q2jA17 CYS 22 H 0.00 0.11 -0.11 -0.55 8.50 7.96 1q2jA17 CYS 22 HA 0.01 0.11 0.33 -0.75 4.58 4.28 1q2jA17 CYS 22 HB2 0.02 0.11 -0.47 -0.04 2.97 2.58 1q2jA17 CYS 22 HB3 -0.00 -0.04 0.09 -0.04 2.97 2.99