============================================================================= 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 21.969 23.431 28.384 -99.200 -91.000 TRP6 13 1.020 23.762 24.664 27.402 -99.200 -91.000 HIS 17 0.900 20.346 25.224 25.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q2jA3 ARG 2 H 0.24 0.08 -0.00 -0.55 8.46 8.22 1q2jA3 ARG 2 HA -0.03 0.05 0.17 -0.75 4.34 3.78 1q2jA3 ARG 2 HB2 -0.03 0.06 0.03 -0.04 1.90 1.92 1q2jA3 ARG 2 HB3 -0.01 -0.18 0.07 -0.04 1.80 1.64 1q2jA3 ARG 2 HG2 -0.25 0.02 -0.05 -0.04 1.67 1.34 1q2jA3 ARG 2 HG3 -0.53 0.04 -0.03 -0.04 1.67 1.12 1q2jA3 ARG 2 HD2 -2.05 -0.01 -0.07 -0.04 3.22 1.05 1q2jA3 ARG 2 HD3 -0.39 -0.02 -0.24 -0.04 3.22 2.53 1q2jA3 CYS 3 H 0.47 0.11 0.02 -0.55 8.50 8.56 1q2jA3 CYS 3 HA 0.10 0.12 0.63 -0.75 4.58 4.67 1q2jA3 CYS 3 HB2 0.50 -0.10 0.18 -0.04 2.97 3.51 1q2jA3 CYS 3 HB3 0.20 0.41 0.41 -0.04 2.97 3.96 1q2jA3 CYS 4 H 0.10 0.16 -0.70 -0.55 8.50 7.50 1q2jA3 CYS 4 HA 0.06 0.25 0.58 -0.75 4.58 4.72 1q2jA3 CYS 4 HB2 0.09 -0.10 -0.17 -0.04 2.97 2.76 1q2jA3 CYS 4 HB3 0.05 0.09 0.03 -0.04 2.97 3.10 1q2jA3 ASN 5 H 0.04 0.11 -0.12 -0.55 8.53 8.02 1q2jA3 ASN 5 HA 0.02 0.26 0.73 -0.75 4.76 5.02 1q2jA3 ASN 5 HB2 0.03 -0.11 -0.15 -0.04 2.88 2.62 1q2jA3 ASN 5 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 1q2jA3 ASN 5 HD21 0.01 -0.03 0.02 -0.04 7.03 7.00 1q2jA3 ASN 5 HD22 0.01 0.01 0.01 -0.04 7.74 7.74 1q2jA3 GLY 6 H 0.03 0.04 -0.34 -0.55 8.43 7.61 1q2jA3 GLY 6 HA2 0.01 0.27 0.86 -0.51 4.01 4.64 1q2jA3 GLY 6 HA3 0.01 -0.12 0.30 -0.51 4.01 3.70 1q2jA3 ARG 7 H 0.01 -0.07 0.05 -0.55 8.46 7.90 1q2jA3 ARG 7 HA 0.01 0.27 0.82 -0.75 4.34 4.69 1q2jA3 ARG 7 HB2 0.01 -0.13 0.10 -0.04 1.90 1.84 1q2jA3 ARG 7 HB3 0.01 0.06 -0.00 -0.04 1.80 1.82 1q2jA3 ARG 7 HG2 0.01 0.26 -0.41 -0.04 1.67 1.48 1q2jA3 ARG 7 HG3 0.00 -0.06 -0.20 -0.04 1.67 1.37 1q2jA3 ARG 7 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1q2jA3 ARG 7 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 1q2jA3 ARG 8 H 0.02 -0.05 0.11 -0.55 8.46 7.98 1q2jA3 ARG 8 HA 0.02 0.24 0.71 -0.75 4.34 4.56 1q2jA3 ARG 8 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 1q2jA3 ARG 8 HB3 0.02 -0.18 0.14 -0.04 1.80 1.74 1q2jA3 ARG 8 HG2 0.02 0.05 -0.04 -0.04 1.67 1.66 1q2jA3 ARG 8 HG3 0.02 0.06 -0.01 -0.04 1.67 1.70 1q2jA3 ARG 8 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1q2jA3 ARG 8 HD3 0.01 0.04 0.01 -0.04 3.22 3.25 1q2jA3 GLY 9 H 0.03 0.00 0.01 -0.55 8.43 7.93 1q2jA3 GLY 9 HA2 0.06 -0.01 0.37 -0.51 4.01 3.92 1q2jA3 GLY 9 HA3 0.05 0.41 0.96 -0.51 4.01 4.92 1q2jA3 CYS 10 H 0.04 0.17 -0.23 -0.55 8.50 7.93 1q2jA3 CYS 10 HA 0.07 0.11 0.71 -0.75 4.58 4.72 1q2jA3 CYS 10 HB2 0.03 -0.04 0.21 -0.04 2.97 3.13 1q2jA3 CYS 10 HB3 0.04 0.02 0.15 -0.04 2.97 3.14 1q2jA3 SER 11 H 0.08 0.36 -0.01 -0.55 8.46 8.35 1q2jA3 SER 11 HA 0.03 0.14 0.58 -0.75 4.49 4.48 1q2jA3 SER 11 HB2 0.03 -0.05 0.02 -0.04 3.95 3.91 1q2jA3 SER 11 HB3 0.03 -0.08 0.09 -0.04 3.93 3.93 1q2jA3 SER 12 H 0.10 -0.03 0.05 -0.55 8.46 8.02 1q2jA3 SER 12 HA 0.05 0.32 0.78 -0.75 4.49 4.87 1q2jA3 SER 12 HB2 0.11 -0.18 0.11 -0.04 3.95 3.95 1q2jA3 SER 12 HB3 0.06 0.01 0.19 -0.04 3.93 4.15 1q2jA3 ARG 13 H 0.10 0.18 0.15 -0.55 8.46 8.34 1q2jA3 ARG 13 HA 0.07 0.27 0.70 -0.75 4.34 4.63 1q2jA3 ARG 13 HB2 0.07 -0.02 0.10 -0.04 1.90 2.01 1q2jA3 ARG 13 HB3 0.08 0.03 0.02 -0.04 1.80 1.89 1q2jA3 ARG 13 HG2 0.04 0.06 -0.05 -0.04 1.67 1.68 1q2jA3 ARG 13 HG3 0.04 0.02 0.00 -0.04 1.67 1.70 1q2jA3 ARG 13 HD2 0.05 -0.04 0.13 -0.04 3.22 3.31 1q2jA3 ARG 13 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 1q2jA3 TRP 14 H 0.27 -0.01 -0.09 -0.55 7.97 7.59 1q2jA3 TRP 14 HA 0.02 0.17 0.58 -0.75 4.62 4.63 1q2jA3 TRP 14 HB2 -0.09 0.06 0.06 -0.04 3.23 3.22 1q2jA3 TRP 14 HB3 -0.12 -0.04 0.05 -0.04 3.23 3.08 1q2jA3 TRP 14 HD1 -0.13 0.05 0.02 -0.04 7.22 7.12 1q2jA3 TRP 14 HE1 -0.17 0.07 -0.00 -0.04 10.20 10.05 1q2jA3 TRP 14 HE3 -0.16 0.06 -0.56 -0.04 7.59 6.88 1q2jA3 TRP 14 HZ2 -0.07 0.09 -0.02 -0.04 7.44 7.40 1q2jA3 TRP 14 HZ3 -0.07 -0.20 0.04 -0.04 7.13 6.86 1q2jA3 TRP 14 HH2 -0.03 -0.03 -0.03 -0.04 7.19 7.06 1q2jA3 CYS 15 H 0.25 0.06 -0.30 -0.55 8.50 7.97 1q2jA3 CYS 15 HA 0.08 -0.02 0.64 -0.75 4.58 4.52 1q2jA3 CYS 15 HB2 0.13 0.04 0.31 -0.04 2.97 3.41 1q2jA3 CYS 15 HB3 0.20 0.18 0.30 -0.04 2.97 3.61 1q2jA3 ARG 16 H -0.04 0.31 -0.35 -0.55 8.46 7.82 1q2jA3 ARG 16 HA -0.02 0.16 0.68 -0.75 4.34 4.40 1q2jA3 ARG 16 HB2 -0.04 -0.01 -0.01 -0.04 1.90 1.79 1q2jA3 ARG 16 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 1q2jA3 ARG 16 HG2 0.03 0.17 -0.87 -0.04 1.67 0.96 1q2jA3 ARG 16 HG3 0.03 0.03 -0.59 -0.04 1.67 1.11 1q2jA3 ARG 16 HD2 0.01 0.01 -0.07 -0.04 3.22 3.14 1q2jA3 ARG 16 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 1q2jA3 ASP 17 H -0.14 0.16 0.07 -0.55 8.40 7.94 1q2jA3 ASP 17 HA -0.29 0.17 0.49 -0.75 4.63 4.25 1q2jA3 ASP 17 HB2 -1.07 -0.00 0.10 -0.04 2.71 1.69 1q2jA3 ASP 17 HB3 -0.47 0.04 0.18 -0.04 2.70 2.41 1q2jA3 HIS 18 H -0.17 0.01 -0.73 -0.55 8.41 6.97 1q2jA3 HIS 18 HA -0.23 0.21 0.69 -0.75 4.63 4.54 1q2jA3 HIS 18 HB2 -1.22 -0.13 0.05 -0.04 3.26 1.93 1q2jA3 HIS 18 HB3 -0.38 0.05 0.04 -0.04 3.20 2.86 1q2jA3 HIS 18 HD2 -0.31 0.02 -0.04 -0.04 6.97 6.59 1q2jA3 HIS 18 HE1 -0.58 -0.05 0.14 -0.04 7.75 7.22 1q2jA3 SER 19 H -0.28 0.06 0.01 -0.55 8.46 7.71 1q2jA3 SER 19 HA 0.06 0.15 0.56 -0.75 4.49 4.50 1q2jA3 SER 19 HB2 0.14 0.06 0.06 -0.04 3.95 4.16 1q2jA3 SER 19 HB3 0.14 0.13 -0.45 -0.04 3.93 3.71 1q2jA3 ARG 20 H 0.01 0.21 0.03 -0.55 8.46 8.17 1q2jA3 ARG 20 HA -0.01 0.08 0.33 -0.75 4.34 3.98 1q2jA3 ARG 20 HB2 0.01 0.01 0.18 -0.04 1.90 2.06 1q2jA3 ARG 20 HB3 -0.00 0.02 0.15 -0.04 1.80 1.92 1q2jA3 ARG 20 HG2 -0.02 0.01 -0.09 -0.04 1.67 1.53 1q2jA3 ARG 20 HG3 -0.01 0.01 0.05 -0.04 1.67 1.69 1q2jA3 ARG 20 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 1q2jA3 ARG 20 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 1q2jA3 CYS 21 H 0.02 0.72 -0.02 -0.55 8.50 8.67 1q2jA3 CYS 21 HA 0.02 0.16 0.71 -0.75 4.58 4.72 1q2jA3 CYS 21 HB2 0.06 0.09 0.08 -0.04 2.97 3.15 1q2jA3 CYS 21 HB3 0.04 0.08 0.26 -0.04 2.97 3.31 1q2jA3 CYS 22 H 0.01 0.07 -0.09 -0.55 8.50 7.94 1q2jA3 CYS 22 HA 0.02 0.10 0.31 -0.75 4.58 4.25 1q2jA3 CYS 22 HB2 0.03 0.17 -0.44 -0.04 2.97 2.69 1q2jA3 CYS 22 HB3 0.01 -0.06 0.11 -0.04 2.97 2.99