============================================================================= 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 20.742 23.968 28.025 -99.200 -91.000 TRP6 13 1.020 22.496 25.428 27.328 -99.200 -91.000 HIS 17 0.900 19.199 25.959 25.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA12 ARG 2 H 0.36 -0.03 0.02 -0.55 8.46 8.26 1q2jA12 ARG 2 HA -0.01 0.06 0.18 -0.75 4.34 3.81 1q2jA12 ARG 2 HB2 -0.11 -0.14 0.02 -0.04 1.90 1.63 1q2jA12 ARG 2 HB3 -0.22 0.04 -0.05 -0.04 1.80 1.52 1q2jA12 ARG 2 HG2 -0.27 0.05 0.00 -0.04 1.67 1.41 1q2jA12 ARG 2 HG3 -0.23 0.00 -0.01 -0.04 1.67 1.40 1q2jA12 ARG 2 HD2 -1.95 0.03 -0.03 -0.04 3.22 1.23 1q2jA12 ARG 2 HD3 -1.48 -0.07 -0.05 -0.04 3.22 1.58 1q2jA12 CYS 3 H 0.29 0.11 0.02 -0.55 8.50 8.38 1q2jA12 CYS 3 HA 0.06 0.10 0.44 -0.75 4.58 4.44 1q2jA12 CYS 3 HB2 0.19 0.05 0.13 -0.04 2.97 3.30 1q2jA12 CYS 3 HB3 0.10 -0.02 0.02 -0.04 2.97 3.02 1q2jA12 CYS 4 H 0.09 0.15 -0.75 -0.55 8.50 7.44 1q2jA12 CYS 4 HA 0.05 0.26 0.79 -0.75 4.58 4.92 1q2jA12 CYS 4 HB2 0.08 -0.04 -0.07 -0.04 2.97 2.90 1q2jA12 CYS 4 HB3 0.05 0.11 0.06 -0.04 2.97 3.14 1q2jA12 ASN 5 H 0.04 0.16 -0.23 -0.55 8.53 7.96 1q2jA12 ASN 5 HA 0.02 0.25 0.81 -0.75 4.76 5.09 1q2jA12 ASN 5 HB2 0.02 0.05 0.09 -0.04 2.88 3.00 1q2jA12 ASN 5 HB3 0.01 0.03 0.19 -0.04 2.79 2.99 1q2jA12 ASN 5 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1q2jA12 ASN 5 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 1q2jA12 GLY 6 H 0.02 0.18 -0.38 -0.55 8.43 7.70 1q2jA12 GLY 6 HA2 0.01 0.16 0.37 -0.51 4.01 4.04 1q2jA12 GLY 6 HA3 0.01 -0.05 0.35 -0.51 4.01 3.81 1q2jA12 ARG 7 H 0.01 0.13 0.06 -0.55 8.46 8.10 1q2jA12 ARG 7 HA 0.01 0.25 0.74 -0.75 4.34 4.59 1q2jA12 ARG 7 HB2 0.01 0.05 0.15 -0.04 1.90 2.07 1q2jA12 ARG 7 HB3 0.01 0.04 -0.18 -0.04 1.80 1.62 1q2jA12 ARG 7 HG2 0.01 -0.10 -0.02 -0.04 1.67 1.52 1q2jA12 ARG 7 HG3 0.01 0.04 -0.03 -0.04 1.67 1.65 1q2jA12 ARG 7 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 1q2jA12 ARG 7 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 1q2jA12 ARG 8 H 0.02 -0.02 -0.05 -0.55 8.46 7.86 1q2jA12 ARG 8 HA 0.02 0.26 0.81 -0.75 4.34 4.67 1q2jA12 ARG 8 HB2 0.02 -0.10 0.08 -0.04 1.90 1.87 1q2jA12 ARG 8 HB3 0.03 -0.02 -0.16 -0.04 1.80 1.62 1q2jA12 ARG 8 HG2 0.01 0.08 -0.15 -0.04 1.67 1.58 1q2jA12 ARG 8 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 1q2jA12 ARG 8 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1q2jA12 ARG 8 HD3 0.02 0.08 -0.03 -0.04 3.22 3.24 1q2jA12 GLY 9 H 0.04 0.03 0.08 -0.55 8.43 8.03 1q2jA12 GLY 9 HA2 0.05 0.17 0.47 -0.51 4.01 4.18 1q2jA12 GLY 9 HA3 0.03 0.24 0.53 -0.51 4.01 4.31 1q2jA12 CYS 10 H 0.04 0.71 -0.29 -0.55 8.50 8.41 1q2jA12 CYS 10 HA 0.07 0.12 0.93 -0.75 4.58 4.94 1q2jA12 CYS 10 HB2 0.03 0.07 0.17 -0.04 2.97 3.20 1q2jA12 CYS 10 HB3 0.04 -0.01 0.14 -0.04 2.97 3.10 1q2jA12 SER 11 H 0.09 0.08 -0.05 -0.55 8.46 8.03 1q2jA12 SER 11 HA 0.03 0.19 0.58 -0.75 4.49 4.54 1q2jA12 SER 11 HB2 0.05 -0.09 0.02 -0.04 3.95 3.89 1q2jA12 SER 11 HB3 0.02 -0.01 -0.07 -0.04 3.93 3.83 1q2jA12 SER 12 H 0.10 -0.04 -0.08 -0.55 8.46 7.89 1q2jA12 SER 12 HA 0.05 0.28 0.58 -0.75 4.49 4.64 1q2jA12 SER 12 HB2 0.04 0.17 -0.27 -0.04 3.95 3.85 1q2jA12 SER 12 HB3 0.10 -0.17 0.03 -0.04 3.93 3.86 1q2jA12 ARG 13 H 0.10 0.15 0.14 -0.55 8.46 8.30 1q2jA12 ARG 13 HA 0.07 0.25 0.63 -0.75 4.34 4.54 1q2jA12 ARG 13 HB2 0.08 -0.03 0.12 -0.04 1.90 2.03 1q2jA12 ARG 13 HB3 0.07 0.05 0.01 -0.04 1.80 1.88 1q2jA12 ARG 13 HG2 0.04 0.06 -0.10 -0.04 1.67 1.63 1q2jA12 ARG 13 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 1q2jA12 ARG 13 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1q2jA12 ARG 13 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.21 1q2jA12 TRP 14 H 0.25 0.01 0.01 -0.55 7.97 7.69 1q2jA12 TRP 14 HA -0.02 0.14 0.45 -0.75 4.62 4.43 1q2jA12 TRP 14 HB2 -0.10 0.06 0.09 -0.04 3.23 3.25 1q2jA12 TRP 14 HB3 -0.12 -0.06 0.04 -0.04 3.23 3.05 1q2jA12 TRP 14 HD1 -0.14 0.05 0.02 -0.04 7.22 7.11 1q2jA12 TRP 14 HE1 -0.16 0.07 -0.00 -0.04 10.20 10.06 1q2jA12 TRP 14 HE3 -0.16 0.01 -0.56 -0.04 7.59 6.84 1q2jA12 TRP 14 HZ2 -0.06 0.09 -0.03 -0.04 7.44 7.41 1q2jA12 TRP 14 HZ3 -0.06 -0.24 -0.03 -0.04 7.13 6.77 1q2jA12 TRP 14 HH2 -0.02 0.06 -0.07 -0.04 7.19 7.12 1q2jA12 CYS 15 H 0.27 0.02 -0.45 -0.55 8.50 7.79 1q2jA12 CYS 15 HA 0.05 -0.01 0.60 -0.75 4.58 4.46 1q2jA12 CYS 15 HB2 0.17 -0.09 0.21 -0.04 2.97 3.22 1q2jA12 CYS 15 HB3 0.17 0.44 0.32 -0.04 2.97 3.86 1q2jA12 ARG 16 H -0.05 0.37 -0.28 -0.55 8.46 7.95 1q2jA12 ARG 16 HA -0.01 0.17 0.81 -0.75 4.34 4.56 1q2jA12 ARG 16 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 1q2jA12 ARG 16 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 1q2jA12 ARG 16 HG2 0.04 -0.32 -1.00 -0.04 1.67 0.35 1q2jA12 ARG 16 HG3 0.03 0.07 -0.05 -0.04 1.67 1.67 1q2jA12 ARG 16 HD2 0.02 0.16 0.03 -0.04 3.22 3.39 1q2jA12 ARG 16 HD3 0.03 0.04 -0.06 -0.04 3.22 3.19 1q2jA12 ASP 17 H -0.11 0.16 0.13 -0.55 8.40 8.03 1q2jA12 ASP 17 HA -0.23 0.22 0.70 -0.75 4.63 4.58 1q2jA12 ASP 17 HB2 -0.50 -0.02 0.14 -0.04 2.71 2.28 1q2jA12 ASP 17 HB3 -0.52 0.03 0.19 -0.04 2.70 2.36 1q2jA12 HIS 18 H -0.15 -0.05 -0.31 -0.55 8.41 7.35 1q2jA12 HIS 18 HA -0.24 0.24 0.80 -0.75 4.63 4.67 1q2jA12 HIS 18 HB2 -1.34 -0.10 0.03 -0.04 3.26 1.81 1q2jA12 HIS 18 HB3 -0.41 0.05 0.04 -0.04 3.20 2.83 1q2jA12 HIS 18 HD2 -0.32 0.02 -0.03 -0.04 6.97 6.60 1q2jA12 HIS 18 HE1 -0.57 -0.03 0.16 -0.04 7.75 7.27 1q2jA12 SER 19 H -0.17 -0.01 0.01 -0.55 8.46 7.73 1q2jA12 SER 19 HA 0.07 0.14 0.56 -0.75 4.49 4.51 1q2jA12 SER 19 HB2 0.08 0.18 -0.02 -0.04 3.95 4.15 1q2jA12 SER 19 HB3 0.15 -0.05 -0.13 -0.04 3.93 3.86 1q2jA12 ARG 20 H 0.02 0.21 0.05 -0.55 8.46 8.20 1q2jA12 ARG 20 HA -0.01 0.09 0.31 -0.75 4.34 3.97 1q2jA12 ARG 20 HB2 0.01 0.01 0.15 -0.04 1.90 2.02 1q2jA12 ARG 20 HB3 0.01 0.03 0.23 -0.04 1.80 2.02 1q2jA12 ARG 20 HG2 -0.00 0.01 0.05 -0.04 1.67 1.68 1q2jA12 ARG 20 HG3 -0.01 0.02 0.02 -0.04 1.67 1.66 1q2jA12 ARG 20 HD2 -0.03 0.02 -0.07 -0.04 3.22 3.10 1q2jA12 ARG 20 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1q2jA12 CYS 21 H 0.01 0.79 -0.05 -0.55 8.50 8.70 1q2jA12 CYS 21 HA 0.01 0.16 0.62 -0.75 4.58 4.63 1q2jA12 CYS 21 HB2 0.04 0.01 -0.07 -0.04 2.97 2.91 1q2jA12 CYS 21 HB3 0.03 0.00 0.13 -0.04 2.97 3.09 1q2jA12 CYS 22 H 0.00 0.10 0.00 -0.55 8.50 8.05 1q2jA12 CYS 22 HA 0.01 0.14 0.38 -0.75 4.58 4.36 1q2jA12 CYS 22 HB2 0.01 -0.00 -0.14 -0.04 2.97 2.80 1q2jA12 CYS 22 HB3 0.01 -0.03 0.13 -0.04 2.97 3.03