============================================================================= 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 20.708 23.965 28.610 -99.200 -91.000 TRP6 13 1.020 22.580 25.236 27.853 -99.200 -91.000 HIS 17 0.900 19.382 26.260 26.064 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA13 ARG 2 H 0.24 0.04 -0.13 -0.55 8.46 8.05 1q2jA13 ARG 2 HA -0.01 0.03 0.17 -0.75 4.34 3.77 1q2jA13 ARG 2 HB2 -0.22 0.06 0.01 -0.04 1.90 1.71 1q2jA13 ARG 2 HB3 0.07 -0.07 0.03 -0.04 1.80 1.79 1q2jA13 ARG 2 HG2 -0.31 -0.06 -0.16 -0.04 1.67 1.09 1q2jA13 ARG 2 HG3 -0.29 0.02 -0.13 -0.04 1.67 1.23 1q2jA13 ARG 2 HD2 -2.11 0.02 -0.04 -0.04 3.22 1.06 1q2jA13 ARG 2 HD3 -1.23 -0.05 -0.07 -0.04 3.22 1.84 1q2jA13 CYS 3 H 0.40 0.15 -0.01 -0.55 8.50 8.50 1q2jA13 CYS 3 HA 0.06 0.07 0.47 -0.75 4.58 4.43 1q2jA13 CYS 3 HB2 0.25 0.08 0.29 -0.04 2.97 3.54 1q2jA13 CYS 3 HB3 0.13 0.04 0.21 -0.04 2.97 3.32 1q2jA13 CYS 4 H 0.07 0.55 -0.41 -0.55 8.50 8.15 1q2jA13 CYS 4 HA 0.05 0.20 0.62 -0.75 4.58 4.70 1q2jA13 CYS 4 HB2 0.08 -0.05 -0.19 -0.04 2.97 2.77 1q2jA13 CYS 4 HB3 0.05 0.08 0.09 -0.04 2.97 3.14 1q2jA13 ASN 5 H 0.03 0.10 0.07 -0.55 8.53 8.18 1q2jA13 ASN 5 HA 0.02 0.25 0.85 -0.75 4.76 5.13 1q2jA13 ASN 5 HB2 0.01 -0.00 0.10 -0.04 2.88 2.96 1q2jA13 ASN 5 HB3 0.01 0.00 0.19 -0.04 2.79 2.95 1q2jA13 ASN 5 HD21 0.00 -0.02 0.09 -0.04 7.03 7.06 1q2jA13 ASN 5 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 1q2jA13 GLY 6 H 0.02 0.21 -0.22 -0.55 8.43 7.90 1q2jA13 GLY 6 HA2 0.01 0.17 0.38 -0.51 4.01 4.06 1q2jA13 GLY 6 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 1q2jA13 ARG 7 H 0.01 0.17 0.08 -0.55 8.46 8.17 1q2jA13 ARG 7 HA 0.01 0.22 0.61 -0.75 4.34 4.43 1q2jA13 ARG 7 HB2 0.01 0.06 0.16 -0.04 1.90 2.09 1q2jA13 ARG 7 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 1q2jA13 ARG 7 HG2 0.01 -0.09 0.06 -0.04 1.67 1.60 1q2jA13 ARG 7 HG3 0.01 0.05 -0.16 -0.04 1.67 1.52 1q2jA13 ARG 7 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1q2jA13 ARG 7 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 1q2jA13 ARG 8 H 0.02 -0.07 -0.49 -0.55 8.46 7.36 1q2jA13 ARG 8 HA 0.02 0.19 0.54 -0.75 4.34 4.33 1q2jA13 ARG 8 HB2 0.02 -0.13 0.03 -0.04 1.90 1.78 1q2jA13 ARG 8 HB3 0.02 0.03 -0.11 -0.04 1.80 1.70 1q2jA13 ARG 8 HG2 0.01 0.10 -0.06 -0.04 1.67 1.68 1q2jA13 ARG 8 HG3 0.01 -0.10 -0.09 -0.04 1.67 1.45 1q2jA13 ARG 8 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1q2jA13 ARG 8 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1q2jA13 GLY 9 H 0.04 -0.04 -0.11 -0.55 8.43 7.77 1q2jA13 GLY 9 HA2 0.06 0.34 0.48 -0.51 4.01 4.39 1q2jA13 GLY 9 HA3 0.04 0.32 0.68 -0.51 4.01 4.54 1q2jA13 CYS 10 H 0.04 0.54 -0.25 -0.55 8.50 8.28 1q2jA13 CYS 10 HA 0.07 0.13 0.84 -0.75 4.58 4.86 1q2jA13 CYS 10 HB2 0.03 0.02 0.23 -0.04 2.97 3.21 1q2jA13 CYS 10 HB3 0.04 0.01 0.14 -0.04 2.97 3.12 1q2jA13 SER 11 H 0.09 0.21 -0.11 -0.55 8.46 8.09 1q2jA13 SER 11 HA 0.03 0.16 0.52 -0.75 4.49 4.45 1q2jA13 SER 11 HB2 0.05 -0.08 0.04 -0.04 3.95 3.91 1q2jA13 SER 11 HB3 0.01 0.04 0.01 -0.04 3.93 3.95 1q2jA13 SER 12 H 0.10 -0.01 -0.03 -0.55 8.46 7.97 1q2jA13 SER 12 HA 0.05 0.29 0.62 -0.75 4.49 4.69 1q2jA13 SER 12 HB2 0.03 0.18 -0.24 -0.04 3.95 3.88 1q2jA13 SER 12 HB3 0.11 -0.17 0.04 -0.04 3.93 3.87 1q2jA13 ARG 13 H 0.10 0.17 0.15 -0.55 8.46 8.32 1q2jA13 ARG 13 HA 0.06 0.26 0.65 -0.75 4.34 4.56 1q2jA13 ARG 13 HB2 0.08 -0.02 0.08 -0.04 1.90 2.00 1q2jA13 ARG 13 HB3 0.06 0.05 0.08 -0.04 1.80 1.95 1q2jA13 ARG 13 HG2 0.04 0.02 -0.19 -0.04 1.67 1.51 1q2jA13 ARG 13 HG3 0.04 0.01 -0.00 -0.04 1.67 1.69 1q2jA13 ARG 13 HD2 0.03 0.03 -0.02 -0.04 3.22 3.21 1q2jA13 ARG 13 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 1q2jA13 TRP 14 H 0.25 -0.02 -0.07 -0.55 7.97 7.58 1q2jA13 TRP 14 HA -0.05 0.17 0.56 -0.75 4.62 4.54 1q2jA13 TRP 14 HB2 -0.11 0.05 0.07 -0.04 3.23 3.20 1q2jA13 TRP 14 HB3 -0.12 -0.05 0.04 -0.04 3.23 3.06 1q2jA13 TRP 14 HD1 -0.15 0.04 0.02 -0.04 7.22 7.09 1q2jA13 TRP 14 HE1 -0.17 0.06 -0.00 -0.04 10.20 10.05 1q2jA13 TRP 14 HE3 -0.16 0.04 -0.55 -0.04 7.59 6.87 1q2jA13 TRP 14 HZ2 -0.03 0.09 -0.03 -0.04 7.44 7.43 1q2jA13 TRP 14 HZ3 -0.05 -0.21 -0.00 -0.04 7.13 6.82 1q2jA13 TRP 14 HH2 0.00 0.08 -0.08 -0.04 7.19 7.15 1q2jA13 CYS 15 H 0.26 0.03 -0.31 -0.55 8.50 7.93 1q2jA13 CYS 15 HA 0.05 -0.03 0.62 -0.75 4.58 4.46 1q2jA13 CYS 15 HB2 0.14 0.05 0.37 -0.04 2.97 3.49 1q2jA13 CYS 15 HB3 0.21 0.25 0.34 -0.04 2.97 3.73 1q2jA13 ARG 16 H -0.06 0.38 -0.23 -0.55 8.46 8.00 1q2jA13 ARG 16 HA -0.02 0.27 0.83 -0.75 4.34 4.67 1q2jA13 ARG 16 HB2 -0.04 -0.09 0.08 -0.04 1.90 1.80 1q2jA13 ARG 16 HB3 -0.03 0.05 0.01 -0.04 1.80 1.79 1q2jA13 ARG 16 HG2 0.02 0.16 -0.55 -0.04 1.67 1.26 1q2jA13 ARG 16 HG3 0.02 -0.01 -0.62 -0.04 1.67 1.02 1q2jA13 ARG 16 HD2 0.03 0.00 0.04 -0.04 3.22 3.24 1q2jA13 ARG 16 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1q2jA13 ASP 17 H -0.19 0.17 0.12 -0.55 8.40 7.95 1q2jA13 ASP 17 HA -0.23 0.19 0.57 -0.75 4.63 4.41 1q2jA13 ASP 17 HB2 -0.52 -0.02 0.14 -0.04 2.71 2.27 1q2jA13 ASP 17 HB3 -0.55 0.03 0.16 -0.04 2.70 2.30 1q2jA13 HIS 18 H -0.17 -0.06 -0.47 -0.55 8.41 7.17 1q2jA13 HIS 18 HA -0.23 0.25 0.86 -0.75 4.63 4.76 1q2jA13 HIS 18 HB2 -1.50 -0.09 0.02 -0.04 3.26 1.66 1q2jA13 HIS 18 HB3 -0.38 0.04 0.03 -0.04 3.20 2.85 1q2jA13 HIS 18 HD2 -0.27 0.02 -0.03 -0.04 6.97 6.64 1q2jA13 HIS 18 HE1 -0.59 -0.02 0.16 -0.04 7.75 7.25 1q2jA13 SER 19 H -0.16 -0.01 -0.03 -0.55 8.46 7.71 1q2jA13 SER 19 HA 0.09 0.13 0.59 -0.75 4.49 4.55 1q2jA13 SER 19 HB2 0.13 0.24 -0.11 -0.04 3.95 4.17 1q2jA13 SER 19 HB3 0.31 -0.25 -0.05 -0.04 3.93 3.91 1q2jA13 ARG 20 H 0.03 0.23 0.01 -0.55 8.46 8.17 1q2jA13 ARG 20 HA -0.01 0.11 0.35 -0.75 4.34 4.04 1q2jA13 ARG 20 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 1q2jA13 ARG 20 HB3 0.01 0.02 0.23 -0.04 1.80 2.01 1q2jA13 ARG 20 HG2 -0.02 0.03 -0.07 -0.04 1.67 1.57 1q2jA13 ARG 20 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 1q2jA13 ARG 20 HD2 -0.00 -0.01 0.05 -0.04 3.22 3.21 1q2jA13 ARG 20 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.17 1q2jA13 CYS 21 H 0.03 0.82 -0.43 -0.55 8.50 8.37 1q2jA13 CYS 21 HA 0.02 0.15 0.67 -0.75 4.58 4.66 1q2jA13 CYS 21 HB2 0.05 0.12 0.11 -0.04 2.97 3.21 1q2jA13 CYS 21 HB3 0.03 0.00 0.14 -0.04 2.97 3.10 1q2jA13 CYS 22 H 0.01 0.11 -0.08 -0.55 8.50 8.00 1q2jA13 CYS 22 HA 0.02 0.17 0.51 -0.75 4.58 4.52 1q2jA13 CYS 22 HB2 0.02 0.03 -0.01 -0.04 2.97 2.97 1q2jA13 CYS 22 HB3 0.01 -0.05 0.14 -0.04 2.97 3.03