============================================================================= 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 19.091 27.864 26.768 -99.200 -91.000 TRP6 13 1.020 21.175 28.639 25.894 -99.200 -91.000 HIS 17 0.900 18.274 28.828 23.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA16 ARG 2 H 0.16 0.05 -0.13 -0.55 8.46 7.99 1q2jA16 ARG 2 HA -0.05 0.03 0.15 -0.75 4.34 3.71 1q2jA16 ARG 2 HB2 0.03 0.06 0.01 -0.04 1.90 1.96 1q2jA16 ARG 2 HB3 -0.21 -0.25 0.09 -0.04 1.80 1.39 1q2jA16 ARG 2 HG2 -0.29 0.02 -0.05 -0.04 1.67 1.30 1q2jA16 ARG 2 HG3 -0.47 0.04 -0.02 -0.04 1.67 1.19 1q2jA16 ARG 2 HD2 -2.11 0.01 -0.05 -0.04 3.22 1.02 1q2jA16 ARG 2 HD3 -0.78 -0.06 -0.08 -0.04 3.22 2.26 1q2jA16 CYS 3 H 0.33 0.15 -0.00 -0.55 8.50 8.43 1q2jA16 CYS 3 HA 0.05 0.09 0.52 -0.75 4.58 4.48 1q2jA16 CYS 3 HB2 0.23 0.10 0.35 -0.04 2.97 3.61 1q2jA16 CYS 3 HB3 0.11 0.00 0.28 -0.04 2.97 3.32 1q2jA16 CYS 4 H 0.06 0.49 -0.52 -0.55 8.50 7.98 1q2jA16 CYS 4 HA 0.05 0.23 0.56 -0.75 4.58 4.67 1q2jA16 CYS 4 HB2 0.08 -0.10 -0.21 -0.04 2.97 2.71 1q2jA16 CYS 4 HB3 0.05 0.08 0.07 -0.04 2.97 3.13 1q2jA16 ASN 5 H 0.03 0.09 -0.02 -0.55 8.53 8.08 1q2jA16 ASN 5 HA 0.02 0.26 0.76 -0.75 4.76 5.04 1q2jA16 ASN 5 HB2 0.02 -0.05 -0.13 -0.04 2.88 2.68 1q2jA16 ASN 5 HB3 0.01 0.00 0.08 -0.04 2.79 2.84 1q2jA16 ASN 5 HD21 0.02 0.08 0.01 -0.04 7.03 7.10 1q2jA16 ASN 5 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1q2jA16 GLY 6 H 0.02 0.05 -0.30 -0.55 8.43 7.65 1q2jA16 GLY 6 HA2 0.01 0.27 0.83 -0.51 4.01 4.60 1q2jA16 GLY 6 HA3 0.01 -0.11 0.29 -0.51 4.01 3.69 1q2jA16 ARG 7 H 0.01 -0.05 0.01 -0.55 8.46 7.88 1q2jA16 ARG 7 HA 0.01 0.25 0.77 -0.75 4.34 4.62 1q2jA16 ARG 7 HB2 0.01 -0.12 0.04 -0.04 1.90 1.79 1q2jA16 ARG 7 HB3 0.01 0.05 -0.01 -0.04 1.80 1.80 1q2jA16 ARG 7 HG2 0.01 0.07 0.04 -0.04 1.67 1.75 1q2jA16 ARG 7 HG3 0.01 0.03 -0.39 -0.04 1.67 1.28 1q2jA16 ARG 7 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.15 1q2jA16 ARG 7 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1q2jA16 ARG 8 H 0.02 -0.00 0.11 -0.55 8.46 8.03 1q2jA16 ARG 8 HA 0.02 0.19 0.57 -0.75 4.34 4.36 1q2jA16 ARG 8 HB2 0.02 -0.12 0.21 -0.04 1.90 1.96 1q2jA16 ARG 8 HB3 0.02 0.03 0.12 -0.04 1.80 1.93 1q2jA16 ARG 8 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.59 1q2jA16 ARG 8 HG3 0.01 0.02 0.05 -0.04 1.67 1.71 1q2jA16 ARG 8 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 1q2jA16 ARG 8 HD3 0.01 0.03 0.04 -0.04 3.22 3.27 1q2jA16 GLY 9 H 0.03 0.02 0.02 -0.55 8.43 7.96 1q2jA16 GLY 9 HA2 0.06 -0.02 0.34 -0.51 4.01 3.87 1q2jA16 GLY 9 HA3 0.05 0.50 0.98 -0.51 4.01 5.02 1q2jA16 CYS 10 H 0.04 0.12 -0.12 -0.55 8.50 7.98 1q2jA16 CYS 10 HA 0.07 0.19 0.74 -0.75 4.58 4.83 1q2jA16 CYS 10 HB2 0.03 -0.05 0.19 -0.04 2.97 3.10 1q2jA16 CYS 10 HB3 0.04 0.01 0.18 -0.04 2.97 3.16 1q2jA16 SER 11 H 0.09 0.36 0.07 -0.55 8.46 8.44 1q2jA16 SER 11 HA 0.03 0.12 0.56 -0.75 4.49 4.45 1q2jA16 SER 11 HB2 0.04 -0.07 0.06 -0.04 3.95 3.93 1q2jA16 SER 11 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 1q2jA16 SER 12 H 0.10 0.01 -0.01 -0.55 8.46 8.02 1q2jA16 SER 12 HA 0.05 0.27 0.59 -0.75 4.49 4.64 1q2jA16 SER 12 HB2 0.04 0.19 -0.20 -0.04 3.95 3.93 1q2jA16 SER 12 HB3 0.11 -0.15 0.04 -0.04 3.93 3.89 1q2jA16 ARG 13 H 0.10 0.15 0.16 -0.55 8.46 8.32 1q2jA16 ARG 13 HA 0.07 0.25 0.62 -0.75 4.34 4.53 1q2jA16 ARG 13 HB2 0.06 0.02 0.08 -0.04 1.90 2.02 1q2jA16 ARG 13 HB3 0.10 0.01 0.02 -0.04 1.80 1.88 1q2jA16 ARG 13 HG2 0.05 0.02 0.00 -0.04 1.67 1.69 1q2jA16 ARG 13 HG3 0.05 0.01 0.10 -0.04 1.67 1.78 1q2jA16 ARG 13 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 1q2jA16 ARG 13 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1q2jA16 TRP 14 H 0.26 -0.01 0.00 -0.55 7.97 7.68 1q2jA16 TRP 14 HA 0.04 0.13 0.44 -0.75 4.62 4.47 1q2jA16 TRP 14 HB2 -0.08 0.05 0.10 -0.04 3.23 3.26 1q2jA16 TRP 14 HB3 -0.11 -0.05 0.05 -0.04 3.23 3.08 1q2jA16 TRP 14 HD1 -0.11 0.04 0.02 -0.04 7.22 7.13 1q2jA16 TRP 14 HE1 -0.16 0.06 -0.01 -0.04 10.20 10.05 1q2jA16 TRP 14 HE3 -0.17 0.04 -0.57 -0.04 7.59 6.84 1q2jA16 TRP 14 HZ2 -0.09 0.09 -0.04 -0.04 7.44 7.36 1q2jA16 TRP 14 HZ3 -0.08 -0.16 -0.01 -0.04 7.13 6.85 1q2jA16 TRP 14 HH2 -0.04 0.06 -0.08 -0.04 7.19 7.09 1q2jA16 CYS 15 H 0.31 0.01 -0.40 -0.55 8.50 7.87 1q2jA16 CYS 15 HA 0.07 -0.00 0.61 -0.75 4.58 4.51 1q2jA16 CYS 15 HB2 0.16 -0.01 0.41 -0.04 2.97 3.48 1q2jA16 CYS 15 HB3 0.24 0.20 0.32 -0.04 2.97 3.70 1q2jA16 ARG 16 H -0.06 0.39 -0.28 -0.55 8.46 7.96 1q2jA16 ARG 16 HA -0.01 0.22 0.71 -0.75 4.34 4.51 1q2jA16 ARG 16 HB2 -0.01 0.00 0.03 -0.04 1.90 1.88 1q2jA16 ARG 16 HB3 -0.01 0.03 0.02 -0.04 1.80 1.80 1q2jA16 ARG 16 HG2 0.04 0.26 -0.51 -0.04 1.67 1.41 1q2jA16 ARG 16 HG3 0.05 -0.10 -0.76 -0.04 1.67 0.83 1q2jA16 ARG 16 HD2 0.04 0.04 -0.00 -0.04 3.22 3.26 1q2jA16 ARG 16 HD3 0.03 -0.00 0.05 -0.04 3.22 3.26 1q2jA16 ASP 17 H -0.06 0.18 0.13 -0.55 8.40 8.10 1q2jA16 ASP 17 HA -0.24 0.19 0.59 -0.75 4.63 4.42 1q2jA16 ASP 17 HB2 -0.61 -0.01 0.15 -0.04 2.71 2.20 1q2jA16 ASP 17 HB3 -0.54 0.02 0.20 -0.04 2.70 2.34 1q2jA16 HIS 18 H -0.12 -0.04 -0.52 -0.55 8.41 7.18 1q2jA16 HIS 18 HA -0.23 0.19 0.66 -0.75 4.63 4.49 1q2jA16 HIS 18 HB2 -1.15 -0.08 -0.05 -0.04 3.26 1.94 1q2jA16 HIS 18 HB3 -0.38 0.03 0.03 -0.04 3.20 2.84 1q2jA16 HIS 18 HD2 -0.32 0.00 -0.04 -0.04 6.97 6.57 1q2jA16 HIS 18 HE1 -0.59 -0.05 0.16 -0.04 7.75 7.23 1q2jA16 SER 19 H -0.19 -0.01 -0.03 -0.55 8.46 7.69 1q2jA16 SER 19 HA 0.07 0.11 0.53 -0.75 4.49 4.45 1q2jA16 SER 19 HB2 0.11 0.20 -0.12 -0.04 3.95 4.10 1q2jA16 SER 19 HB3 0.26 -0.16 -0.05 -0.04 3.93 3.94 1q2jA16 ARG 20 H 0.02 0.22 0.05 -0.55 8.46 8.20 1q2jA16 ARG 20 HA -0.01 0.10 0.35 -0.75 4.34 4.03 1q2jA16 ARG 20 HB2 0.00 0.01 0.17 -0.04 1.90 2.04 1q2jA16 ARG 20 HB3 -0.00 0.04 0.07 -0.04 1.80 1.86 1q2jA16 ARG 20 HG2 0.02 0.00 0.08 -0.04 1.67 1.73 1q2jA16 ARG 20 HG3 0.02 0.02 -0.03 -0.04 1.67 1.65 1q2jA16 ARG 20 HD2 0.01 0.00 0.07 -0.04 3.22 3.26 1q2jA16 ARG 20 HD3 0.01 0.01 0.04 -0.04 3.22 3.23 1q2jA16 CYS 21 H 0.02 0.71 -0.52 -0.55 8.50 8.17 1q2jA16 CYS 21 HA 0.02 0.14 0.70 -0.75 4.58 4.69 1q2jA16 CYS 21 HB2 0.05 0.06 0.16 -0.04 2.97 3.19 1q2jA16 CYS 21 HB3 0.03 0.08 0.15 -0.04 2.97 3.19 1q2jA16 CYS 22 H 0.01 0.12 -0.10 -0.55 8.50 7.98 1q2jA16 CYS 22 HA 0.02 0.15 0.44 -0.75 4.58 4.43 1q2jA16 CYS 22 HB2 0.02 0.02 -0.12 -0.04 2.97 2.85 1q2jA16 CYS 22 HB3 0.01 -0.03 0.10 -0.04 2.97 3.01