============================================================================= 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 19.838 25.436 29.864 -99.200 -91.000 TRP6 13 1.020 21.746 26.716 29.205 -99.200 -91.000 HIS 17 0.900 18.788 26.933 26.668 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA11 ARG 2 H 0.28 0.02 0.03 -0.55 8.46 8.24 1q2jA11 ARG 2 HA -0.03 0.05 0.20 -0.75 4.34 3.80 1q2jA11 ARG 2 HB2 -0.08 0.05 0.03 -0.04 1.90 1.86 1q2jA11 ARG 2 HB3 -0.20 -0.16 0.06 -0.04 1.80 1.46 1q2jA11 ARG 2 HG2 -0.24 0.03 -0.02 -0.04 1.67 1.40 1q2jA11 ARG 2 HG3 -0.58 0.04 -0.02 -0.04 1.67 1.07 1q2jA11 ARG 2 HD2 -0.94 -0.07 -0.09 -0.04 3.22 2.08 1q2jA11 ARG 2 HD3 -0.29 0.01 -0.22 -0.04 3.22 2.68 1q2jA11 CYS 3 H 0.31 0.10 0.05 -0.55 8.50 8.42 1q2jA11 CYS 3 HA 0.04 0.15 0.52 -0.75 4.58 4.54 1q2jA11 CYS 3 HB2 0.19 0.27 0.19 -0.04 2.97 3.57 1q2jA11 CYS 3 HB3 0.10 -0.08 0.11 -0.04 2.97 3.06 1q2jA11 CYS 4 H 0.09 0.11 -0.67 -0.55 8.50 7.48 1q2jA11 CYS 4 HA 0.05 0.24 0.73 -0.75 4.58 4.85 1q2jA11 CYS 4 HB2 0.07 0.02 -0.07 -0.04 2.97 2.94 1q2jA11 CYS 4 HB3 0.05 0.09 0.03 -0.04 2.97 3.10 1q2jA11 ASN 5 H 0.03 0.17 -0.23 -0.55 8.53 7.95 1q2jA11 ASN 5 HA 0.02 0.19 0.61 -0.75 4.76 4.82 1q2jA11 ASN 5 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 1q2jA11 ASN 5 HB3 0.01 0.02 0.21 -0.04 2.79 2.99 1q2jA11 ASN 5 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 1q2jA11 ASN 5 HD22 0.01 0.00 -0.01 -0.04 7.74 7.71 1q2jA11 GLY 6 H 0.02 0.38 -0.63 -0.55 8.43 7.64 1q2jA11 GLY 6 HA2 0.01 0.14 0.38 -0.51 4.01 4.03 1q2jA11 GLY 6 HA3 0.01 -0.08 0.30 -0.51 4.01 3.73 1q2jA11 ARG 7 H 0.01 0.10 0.11 -0.55 8.46 8.12 1q2jA11 ARG 7 HA 0.01 0.27 0.83 -0.75 4.34 4.70 1q2jA11 ARG 7 HB2 0.01 -0.06 0.01 -0.04 1.90 1.82 1q2jA11 ARG 7 HB3 0.01 0.04 0.07 -0.04 1.80 1.88 1q2jA11 ARG 7 HG2 0.01 0.12 0.01 -0.04 1.67 1.76 1q2jA11 ARG 7 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.56 1q2jA11 ARG 7 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1q2jA11 ARG 7 HD3 0.01 0.01 0.09 -0.04 3.22 3.28 1q2jA11 ARG 8 H 0.02 -0.08 -0.00 -0.55 8.46 7.84 1q2jA11 ARG 8 HA 0.02 0.24 0.82 -0.75 4.34 4.67 1q2jA11 ARG 8 HB2 0.01 -0.03 0.00 -0.04 1.90 1.84 1q2jA11 ARG 8 HB3 0.02 -0.09 -0.00 -0.04 1.80 1.69 1q2jA11 ARG 8 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.53 1q2jA11 ARG 8 HG3 0.03 0.01 -0.32 -0.04 1.67 1.35 1q2jA11 ARG 8 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 1q2jA11 ARG 8 HD3 0.01 0.06 0.08 -0.04 3.22 3.34 1q2jA11 GLY 9 H 0.04 -0.00 0.02 -0.55 8.43 7.93 1q2jA11 GLY 9 HA2 0.06 0.14 0.41 -0.51 4.01 4.11 1q2jA11 GLY 9 HA3 0.04 0.53 0.66 -0.51 4.01 4.72 1q2jA11 CYS 10 H 0.04 0.65 -0.39 -0.55 8.50 8.25 1q2jA11 CYS 10 HA 0.08 0.08 0.85 -0.75 4.58 4.84 1q2jA11 CYS 10 HB2 0.03 0.13 0.19 -0.04 2.97 3.28 1q2jA11 CYS 10 HB3 0.04 -0.00 0.18 -0.04 2.97 3.14 1q2jA11 SER 11 H 0.09 0.18 -0.04 -0.55 8.46 8.14 1q2jA11 SER 11 HA 0.03 0.16 0.53 -0.75 4.49 4.46 1q2jA11 SER 11 HB2 0.05 -0.11 0.06 -0.04 3.95 3.91 1q2jA11 SER 11 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 1q2jA11 SER 12 H 0.11 -0.07 -0.01 -0.55 8.46 7.94 1q2jA11 SER 12 HA 0.05 0.32 0.72 -0.75 4.49 4.82 1q2jA11 SER 12 HB2 0.11 -0.16 0.08 -0.04 3.95 3.93 1q2jA11 SER 12 HB3 0.06 -0.03 0.19 -0.04 3.93 4.11 1q2jA11 ARG 13 H 0.10 0.16 0.15 -0.55 8.46 8.32 1q2jA11 ARG 13 HA 0.07 0.26 0.66 -0.75 4.34 4.57 1q2jA11 ARG 13 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 1q2jA11 ARG 13 HB3 0.09 0.01 0.00 -0.04 1.80 1.87 1q2jA11 ARG 13 HG2 0.04 0.03 0.01 -0.04 1.67 1.71 1q2jA11 ARG 13 HG3 0.05 -0.01 0.07 -0.04 1.67 1.73 1q2jA11 ARG 13 HD2 0.04 0.02 0.06 -0.04 3.22 3.29 1q2jA11 ARG 13 HD3 0.04 0.01 -0.06 -0.04 3.22 3.16 1q2jA11 TRP 14 H 0.26 -0.00 -0.03 -0.55 7.97 7.65 1q2jA11 TRP 14 HA 0.00 0.16 0.51 -0.75 4.62 4.54 1q2jA11 TRP 14 HB2 -0.09 0.06 0.08 -0.04 3.23 3.24 1q2jA11 TRP 14 HB3 -0.11 -0.05 0.05 -0.04 3.23 3.07 1q2jA11 TRP 14 HD1 -0.14 0.05 0.02 -0.04 7.22 7.11 1q2jA11 TRP 14 HE1 -0.18 0.07 -0.01 -0.04 10.20 10.04 1q2jA11 TRP 14 HE3 -0.16 0.03 -0.58 -0.04 7.59 6.84 1q2jA11 TRP 14 HZ2 -0.07 0.09 -0.03 -0.04 7.44 7.39 1q2jA11 TRP 14 HZ3 -0.06 -0.19 0.00 -0.04 7.13 6.84 1q2jA11 TRP 14 HH2 -0.03 0.03 -0.05 -0.04 7.19 7.09 1q2jA11 CYS 15 H 0.27 0.04 -0.38 -0.55 8.50 7.88 1q2jA11 CYS 15 HA 0.04 -0.01 0.61 -0.75 4.58 4.47 1q2jA11 CYS 15 HB2 0.15 0.04 0.35 -0.04 2.97 3.47 1q2jA11 CYS 15 HB3 0.22 0.23 0.29 -0.04 2.97 3.67 1q2jA11 ARG 16 H -0.05 0.34 -0.35 -0.55 8.46 7.85 1q2jA11 ARG 16 HA -0.02 0.21 0.76 -0.75 4.34 4.54 1q2jA11 ARG 16 HB2 -0.04 -0.00 0.00 -0.04 1.90 1.81 1q2jA11 ARG 16 HB3 -0.02 0.04 0.01 -0.04 1.80 1.78 1q2jA11 ARG 16 HG2 0.03 0.12 -0.49 -0.04 1.67 1.29 1q2jA11 ARG 16 HG3 0.03 -0.12 -0.66 -0.04 1.67 0.89 1q2jA11 ARG 16 HD2 0.04 0.03 0.09 -0.04 3.22 3.34 1q2jA11 ARG 16 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 1q2jA11 ASP 17 H -0.12 0.16 0.10 -0.55 8.40 7.99 1q2jA11 ASP 17 HA -0.27 0.17 0.52 -0.75 4.63 4.31 1q2jA11 ASP 17 HB2 -0.92 -0.00 0.12 -0.04 2.71 1.86 1q2jA11 ASP 17 HB3 -0.49 0.04 0.19 -0.04 2.70 2.40 1q2jA11 HIS 18 H -0.16 -0.04 -0.65 -0.55 8.41 7.01 1q2jA11 HIS 18 HA -0.23 0.21 0.71 -0.75 4.63 4.57 1q2jA11 HIS 18 HB2 -1.25 -0.10 0.01 -0.04 3.26 1.88 1q2jA11 HIS 18 HB3 -0.37 0.05 0.03 -0.04 3.20 2.87 1q2jA11 HIS 18 HD2 -0.30 0.02 -0.04 -0.04 6.97 6.61 1q2jA11 HIS 18 HE1 -0.58 -0.04 0.15 -0.04 7.75 7.23 1q2jA11 SER 19 H -0.23 0.03 -0.03 -0.55 8.46 7.69 1q2jA11 SER 19 HA 0.07 0.14 0.57 -0.75 4.49 4.52 1q2jA11 SER 19 HB2 0.12 0.12 -0.09 -0.04 3.95 4.06 1q2jA11 SER 19 HB3 0.28 -0.19 0.02 -0.04 3.93 4.00 1q2jA11 ARG 20 H 0.01 0.27 0.04 -0.55 8.46 8.23 1q2jA11 ARG 20 HA -0.01 0.10 0.37 -0.75 4.34 4.04 1q2jA11 ARG 20 HB2 0.00 -0.00 0.16 -0.04 1.90 2.02 1q2jA11 ARG 20 HB3 -0.00 0.02 0.20 -0.04 1.80 1.98 1q2jA11 ARG 20 HG2 -0.03 0.01 -0.13 -0.04 1.67 1.48 1q2jA11 ARG 20 HG3 -0.02 0.02 0.01 -0.04 1.67 1.63 1q2jA11 ARG 20 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1q2jA11 ARG 20 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.14 1q2jA11 CYS 21 H 0.02 0.72 -0.22 -0.55 8.50 8.47 1q2jA11 CYS 21 HA 0.02 0.16 0.56 -0.75 4.58 4.57 1q2jA11 CYS 21 HB2 0.03 0.05 0.11 -0.04 2.97 3.12 1q2jA11 CYS 21 HB3 0.03 0.03 -0.36 -0.04 2.97 2.63 1q2jA11 CYS 22 H 0.01 0.11 -0.02 -0.55 8.50 8.05 1q2jA11 CYS 22 HA 0.03 0.18 0.60 -0.75 4.58 4.63 1q2jA11 CYS 22 HB2 0.03 0.21 -0.02 -0.04 2.97 3.15 1q2jA11 CYS 22 HB3 0.01 -0.02 0.13 -0.04 2.97 3.04