============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 10 1.040 9.385 1.471 1.805 -99.200 -91.000 TRP6 10 1.020 7.763 1.220 0.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o0pB1 PRO 13 HA 0.00 -0.07 0.23 -0.51 4.44 4.09 1o0pB1 PRO 13 HB2 0.00 -0.01 -0.08 -0.04 2.28 2.15 1o0pB1 PRO 13 HB3 0.00 -0.01 0.05 -0.04 2.02 2.03 1o0pB1 PRO 13 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 1o0pB1 PRO 13 HG3 0.01 -0.00 0.03 -0.04 2.03 2.02 1o0pB1 PRO 13 HD2 0.01 -0.01 0.06 -0.04 3.68 3.70 1o0pB1 PRO 13 HD3 0.01 -0.00 0.04 -0.04 3.65 3.65 1o0pB1 SER 14 H 0.00 0.25 0.15 -0.55 8.46 8.31 1o0pB1 SER 14 HA 0.00 0.09 0.52 -0.75 4.49 4.35 1o0pB1 SER 14 HB2 0.00 0.01 -0.28 -0.04 3.95 3.65 1o0pB1 SER 14 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82 1o0pB1 LYS 15 H -0.00 0.02 0.08 -0.55 8.42 7.96 1o0pB1 LYS 15 HA -0.00 0.16 0.56 -0.75 4.32 4.29 1o0pB1 LYS 15 HB2 -0.01 0.03 0.01 -0.04 1.87 1.87 1o0pB1 LYS 15 HB3 -0.00 0.17 -0.03 -0.04 1.79 1.89 1o0pB1 LYS 15 HG2 -0.00 -0.20 0.02 -0.04 1.46 1.24 1o0pB1 LYS 15 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.41 1o0pB1 LYS 15 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.63 1o0pB1 LYS 15 HD3 -0.00 0.09 -0.16 -0.04 1.68 1.56 1o0pB1 LYS 15 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1o0pB1 LYS 15 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1o0pB1 LYS 16 H -0.00 -0.06 0.17 -0.55 8.42 7.98 1o0pB1 LYS 16 HA -0.00 0.27 0.77 -0.75 4.32 4.60 1o0pB1 LYS 16 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1o0pB1 LYS 16 HB3 -0.01 -0.14 0.04 -0.04 1.79 1.64 1o0pB1 LYS 16 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 1o0pB1 LYS 16 HG3 -0.01 0.16 0.12 -0.04 1.46 1.70 1o0pB1 LYS 16 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1o0pB1 LYS 16 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1o0pB1 LYS 16 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1o0pB1 LYS 16 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1o0pB1 ARG 17 H -0.01 0.05 0.20 -0.55 8.46 8.15 1o0pB1 ARG 17 HA -0.00 0.05 0.34 -0.75 4.34 3.98 1o0pB1 ARG 17 HB2 0.00 -0.14 -0.28 -0.04 1.90 1.45 1o0pB1 ARG 17 HB3 0.00 0.14 0.24 -0.04 1.80 2.14 1o0pB1 ARG 17 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 1o0pB1 ARG 17 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1o0pB1 ARG 17 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1o0pB1 ARG 17 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1o0pB1 LYS 18 H -0.01 -0.03 -0.13 -0.55 8.42 7.70 1o0pB1 LYS 18 HA -0.00 0.18 0.51 -0.75 4.32 4.25 1o0pB1 LYS 18 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.79 1o0pB1 LYS 18 HB3 -0.01 0.00 0.00 -0.04 1.79 1.74 1o0pB1 LYS 18 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 1o0pB1 LYS 18 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1o0pB1 LYS 18 HD2 -0.01 -0.01 -0.22 -0.04 1.69 1.41 1o0pB1 LYS 18 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1o0pB1 LYS 18 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1o0pB1 LYS 18 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1o0pB1 ARG 19 H -0.01 0.09 0.05 -0.55 8.46 8.04 1o0pB1 ARG 19 HA 0.00 0.14 0.46 -0.75 4.34 4.19 1o0pB1 ARG 19 HB2 -0.01 0.04 -0.35 -0.04 1.90 1.53 1o0pB1 ARG 19 HB3 -0.02 0.08 -0.05 -0.04 1.80 1.76 1o0pB1 ARG 19 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 1o0pB1 ARG 19 HG3 0.01 -0.21 0.17 -0.04 1.67 1.61 1o0pB1 ARG 19 HD2 0.01 0.07 0.11 -0.04 3.22 3.36 1o0pB1 ARG 19 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.20 1o0pB1 SER 20 H 0.01 0.12 0.09 -0.55 8.46 8.13 1o0pB1 SER 20 HA -0.02 0.20 0.67 -0.75 4.49 4.59 1o0pB1 SER 20 HB2 0.16 -0.05 0.14 -0.04 3.95 4.17 1o0pB1 SER 20 HB3 0.09 0.09 0.04 -0.04 3.93 4.11 1o0pB1 ARG 21 H -0.30 0.19 0.09 -0.55 8.46 7.89 1o0pB1 ARG 21 HA -0.35 0.23 0.83 -0.75 4.34 4.30 1o0pB1 ARG 21 HB2 -1.23 0.02 0.11 -0.04 1.90 0.76 1o0pB1 ARG 21 HB3 -0.66 0.04 0.18 -0.04 1.80 1.33 1o0pB1 ARG 21 HG2 -0.24 -0.10 -0.08 -0.04 1.67 1.20 1o0pB1 ARG 21 HG3 -0.28 0.03 0.01 -0.04 1.67 1.39 1o0pB1 ARG 21 HD2 -0.16 0.00 -0.03 -0.04 3.22 2.99 1o0pB1 ARG 21 HD3 -0.25 0.02 -0.00 -0.04 3.22 2.95 1o0pB1 TRP 22 H -0.07 0.04 -0.43 -0.55 7.97 6.96 1o0pB1 TRP 22 HA 0.00 0.25 0.67 -0.75 4.62 4.78 1o0pB1 TRP 22 HB2 0.00 -0.02 0.12 -0.04 3.23 3.29 1o0pB1 TRP 22 HB3 0.00 0.08 0.12 -0.04 3.23 3.39 1o0pB1 TRP 22 HD1 0.00 -0.03 -0.05 -0.04 7.22 7.10 1o0pB1 TRP 22 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1o0pB1 TRP 22 HE3 0.00 -0.00 0.06 -0.04 7.59 7.61 1o0pB1 TRP 22 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 1o0pB1 TRP 22 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 1o0pB1 TRP 22 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 1o0pB1 ASN 23 H 0.02 0.17 -0.18 -0.55 8.53 7.99 1o0pB1 ASN 23 HA 0.07 0.02 0.41 -0.75 4.76 4.51 1o0pB1 ASN 23 HB2 0.00 0.02 0.13 -0.04 2.88 3.00 1o0pB1 ASN 23 HB3 0.02 0.03 0.06 -0.04 2.79 2.85 1o0pB1 ASN 23 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 1o0pB1 ASN 23 HD22 -0.02 0.00 0.00 -0.04 7.74 7.68 1o0pB1 GLN 24 H 0.08 0.31 0.22 -0.55 8.47 8.54 1o0pB1 GLN 24 HA 0.04 -0.02 0.48 -0.75 4.36 4.11 1o0pB1 GLN 24 HB2 0.10 -0.05 -0.57 -0.04 2.15 1.59 1o0pB1 GLN 24 HB3 0.07 0.02 -0.02 -0.04 2.02 2.04 1o0pB1 GLN 24 HG2 0.04 0.01 0.14 -0.04 2.40 2.56 1o0pB1 GLN 24 HG3 0.06 -0.03 -0.03 -0.04 2.39 2.34 1o0pB1 GLN 24 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 1o0pB1 GLN 24 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 1o0pB1 ASP 25 H 0.03 0.09 0.02 -0.55 8.40 8.00 1o0pB1 ASP 25 HA 0.02 0.28 0.78 -0.75 4.63 4.96 1o0pB1 ASP 25 HB2 0.02 -0.03 -0.05 -0.04 2.71 2.62 1o0pB1 ASP 25 HB3 0.02 0.02 0.07 -0.04 2.70 2.77