============================================================================= 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 20.733 24.807 28.000 -99.200 -91.000 TRP6 13 1.020 22.703 26.008 27.359 -99.200 -91.000 HIS 17 0.900 19.565 27.112 25.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA8 ARG 2 H 0.03 0.06 -0.02 -0.55 8.46 7.99 1q2jA8 ARG 2 HA -0.04 0.02 0.09 -0.75 4.34 3.66 1q2jA8 ARG 2 HB2 -0.01 0.09 0.00 -0.04 1.90 1.94 1q2jA8 ARG 2 HB3 0.23 -0.07 0.03 -0.04 1.80 1.95 1q2jA8 ARG 2 HG2 0.04 -0.10 -0.00 -0.04 1.67 1.56 1q2jA8 ARG 2 HG3 -0.18 0.04 -0.00 -0.04 1.67 1.49 1q2jA8 ARG 2 HD2 -0.51 0.05 -0.02 -0.04 3.22 2.70 1q2jA8 ARG 2 HD3 -1.43 0.03 -0.05 -0.04 3.22 1.73 1q2jA8 CYS 3 H 0.20 0.17 -0.01 -0.55 8.50 8.31 1q2jA8 CYS 3 HA 0.06 0.03 0.43 -0.75 4.58 4.35 1q2jA8 CYS 3 HB2 0.16 0.14 0.16 -0.04 2.97 3.39 1q2jA8 CYS 3 HB3 0.08 -0.02 -0.31 -0.04 2.97 2.68 1q2jA8 CYS 4 H 0.07 0.27 -0.63 -0.55 8.50 7.66 1q2jA8 CYS 4 HA 0.05 0.23 0.61 -0.75 4.58 4.71 1q2jA8 CYS 4 HB2 0.09 -0.10 -0.21 -0.04 2.97 2.71 1q2jA8 CYS 4 HB3 0.05 0.07 0.07 -0.04 2.97 3.13 1q2jA8 ASN 5 H 0.04 0.09 0.03 -0.55 8.53 8.14 1q2jA8 ASN 5 HA 0.02 0.24 0.75 -0.75 4.76 5.02 1q2jA8 ASN 5 HB2 0.03 -0.15 -0.13 -0.04 2.88 2.59 1q2jA8 ASN 5 HB3 0.02 0.03 0.16 -0.04 2.79 2.95 1q2jA8 ASN 5 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 1q2jA8 ASN 5 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1q2jA8 GLY 6 H 0.02 0.14 -0.06 -0.55 8.43 7.99 1q2jA8 GLY 6 HA2 0.01 0.18 0.41 -0.51 4.01 4.10 1q2jA8 GLY 6 HA3 0.01 -0.00 0.38 -0.51 4.01 3.89 1q2jA8 ARG 7 H 0.01 0.18 0.07 -0.55 8.46 8.16 1q2jA8 ARG 7 HA 0.01 0.25 0.75 -0.75 4.34 4.60 1q2jA8 ARG 7 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1q2jA8 ARG 7 HB3 0.01 0.06 0.19 -0.04 1.80 2.01 1q2jA8 ARG 7 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 1q2jA8 ARG 7 HG3 0.01 -0.03 -0.34 -0.04 1.67 1.26 1q2jA8 ARG 7 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1q2jA8 ARG 7 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1q2jA8 ARG 8 H 0.02 -0.04 -0.35 -0.55 8.46 7.54 1q2jA8 ARG 8 HA 0.02 0.25 0.76 -0.75 4.34 4.62 1q2jA8 ARG 8 HB2 0.02 -0.07 0.01 -0.04 1.90 1.82 1q2jA8 ARG 8 HB3 0.04 -0.07 -0.12 -0.04 1.80 1.61 1q2jA8 ARG 8 HG2 0.02 -0.03 -0.07 -0.04 1.67 1.54 1q2jA8 ARG 8 HG3 0.02 0.10 -0.06 -0.04 1.67 1.69 1q2jA8 ARG 8 HD2 0.01 0.09 -0.27 -0.04 3.22 3.02 1q2jA8 ARG 8 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 1q2jA8 GLY 9 H 0.04 -0.09 -0.08 -0.55 8.43 7.75 1q2jA8 GLY 9 HA2 0.04 0.21 0.51 -0.51 4.01 4.26 1q2jA8 GLY 9 HA3 0.03 0.25 0.59 -0.51 4.01 4.36 1q2jA8 CYS 10 H 0.03 0.73 -0.22 -0.55 8.50 8.50 1q2jA8 CYS 10 HA 0.07 0.11 0.93 -0.75 4.58 4.93 1q2jA8 CYS 10 HB2 0.03 0.01 0.12 -0.04 2.97 3.09 1q2jA8 CYS 10 HB3 0.03 -0.00 0.14 -0.04 2.97 3.10 1q2jA8 SER 11 H 0.08 0.07 -0.02 -0.55 8.46 8.05 1q2jA8 SER 11 HA 0.03 0.19 0.59 -0.75 4.49 4.55 1q2jA8 SER 11 HB2 0.04 -0.04 -0.04 -0.04 3.95 3.87 1q2jA8 SER 11 HB3 0.06 -0.11 0.04 -0.04 3.93 3.88 1q2jA8 SER 12 H 0.10 -0.07 -0.03 -0.55 8.46 7.91 1q2jA8 SER 12 HA 0.05 0.31 0.70 -0.75 4.49 4.79 1q2jA8 SER 12 HB2 0.04 0.16 -0.19 -0.04 3.95 3.91 1q2jA8 SER 12 HB3 0.11 -0.15 0.06 -0.04 3.93 3.90 1q2jA8 ARG 13 H 0.10 0.15 0.15 -0.55 8.46 8.31 1q2jA8 ARG 13 HA 0.06 0.25 0.65 -0.75 4.34 4.55 1q2jA8 ARG 13 HB2 0.09 -0.03 0.11 -0.04 1.90 2.02 1q2jA8 ARG 13 HB3 0.07 0.05 0.04 -0.04 1.80 1.92 1q2jA8 ARG 13 HG2 0.05 0.02 -0.17 -0.04 1.67 1.52 1q2jA8 ARG 13 HG3 0.04 0.02 -0.01 -0.04 1.67 1.69 1q2jA8 ARG 13 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1q2jA8 ARG 13 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 1q2jA8 TRP 14 H 0.25 -0.01 -0.01 -0.55 7.97 7.66 1q2jA8 TRP 14 HA -0.01 0.16 0.52 -0.75 4.62 4.54 1q2jA8 TRP 14 HB2 -0.09 0.05 0.08 -0.04 3.23 3.23 1q2jA8 TRP 14 HB3 -0.12 -0.06 0.05 -0.04 3.23 3.06 1q2jA8 TRP 14 HD1 -0.12 0.04 0.02 -0.04 7.22 7.12 1q2jA8 TRP 14 HE1 -0.15 0.06 -0.01 -0.04 10.20 10.06 1q2jA8 TRP 14 HE3 -0.17 -0.02 -0.54 -0.04 7.59 6.82 1q2jA8 TRP 14 HZ2 -0.06 0.08 -0.04 -0.04 7.44 7.38 1q2jA8 TRP 14 HZ3 -0.07 -0.10 -0.07 -0.04 7.13 6.85 1q2jA8 TRP 14 HH2 -0.03 0.06 -0.10 -0.04 7.19 7.09 1q2jA8 CYS 15 H 0.24 0.01 -0.38 -0.55 8.50 7.83 1q2jA8 CYS 15 HA -0.01 0.02 0.59 -0.75 4.58 4.42 1q2jA8 CYS 15 HB2 0.15 -0.09 0.22 -0.04 2.97 3.21 1q2jA8 CYS 15 HB3 0.15 0.42 0.33 -0.04 2.97 3.82 1q2jA8 ARG 16 H -0.06 0.34 -0.33 -0.55 8.46 7.86 1q2jA8 ARG 16 HA -0.03 0.26 0.81 -0.75 4.34 4.63 1q2jA8 ARG 16 HB2 -0.04 -0.04 0.04 -0.04 1.90 1.81 1q2jA8 ARG 16 HB3 -0.03 0.04 0.01 -0.04 1.80 1.79 1q2jA8 ARG 16 HG2 0.02 0.12 -0.51 -0.04 1.67 1.26 1q2jA8 ARG 16 HG3 0.02 -0.03 -0.59 -0.04 1.67 1.03 1q2jA8 ARG 16 HD2 0.03 -0.08 0.04 -0.04 3.22 3.18 1q2jA8 ARG 16 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1q2jA8 ASP 17 H -0.14 0.16 0.11 -0.55 8.40 7.97 1q2jA8 ASP 17 HA -0.25 0.18 0.52 -0.75 4.63 4.32 1q2jA8 ASP 17 HB2 -0.78 -0.02 0.12 -0.04 2.71 2.00 1q2jA8 ASP 17 HB3 -0.50 0.03 0.19 -0.04 2.70 2.38 1q2jA8 HIS 18 H -0.15 -0.05 -0.67 -0.55 8.41 7.00 1q2jA8 HIS 18 HA -0.23 0.22 0.75 -0.75 4.63 4.62 1q2jA8 HIS 18 HB2 -1.24 -0.07 -0.01 -0.04 3.26 1.91 1q2jA8 HIS 18 HB3 -0.38 0.03 0.02 -0.04 3.20 2.83 1q2jA8 HIS 18 HD2 -0.27 0.01 -0.04 -0.04 6.97 6.62 1q2jA8 HIS 18 HE1 -0.59 -0.04 0.15 -0.04 7.75 7.22 1q2jA8 SER 19 H -0.20 -0.01 -0.06 -0.55 8.46 7.65 1q2jA8 SER 19 HA 0.06 0.13 0.56 -0.75 4.49 4.47 1q2jA8 SER 19 HB2 0.07 0.22 0.10 -0.04 3.95 4.29 1q2jA8 SER 19 HB3 0.14 -0.02 -0.21 -0.04 3.93 3.80 1q2jA8 ARG 20 H 0.01 0.24 0.04 -0.55 8.46 8.20 1q2jA8 ARG 20 HA -0.02 0.12 0.37 -0.75 4.34 4.06 1q2jA8 ARG 20 HB2 0.00 -0.01 0.18 -0.04 1.90 2.03 1q2jA8 ARG 20 HB3 -0.01 0.01 0.18 -0.04 1.80 1.94 1q2jA8 ARG 20 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.59 1q2jA8 ARG 20 HG3 -0.03 0.03 -0.13 -0.04 1.67 1.50 1q2jA8 ARG 20 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1q2jA8 ARG 20 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 1q2jA8 CYS 21 H 0.01 0.78 -0.08 -0.55 8.50 8.67 1q2jA8 CYS 21 HA 0.01 0.14 0.71 -0.75 4.58 4.69 1q2jA8 CYS 21 HB2 0.04 0.26 0.24 -0.04 2.97 3.46 1q2jA8 CYS 21 HB3 0.03 -0.08 0.20 -0.04 2.97 3.08 1q2jA8 CYS 22 H 0.00 0.19 -0.05 -0.55 8.50 8.10 1q2jA8 CYS 22 HA 0.01 0.22 0.69 -0.75 4.58 4.75 1q2jA8 CYS 22 HB2 0.01 0.20 -0.11 -0.04 2.97 3.03 1q2jA8 CYS 22 HB3 -0.00 -0.03 0.11 -0.04 2.97 3.01