============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 5 1.000 -0.124 -5.450 6.128 -99.200 -91.000 HIS 28 0.900 -8.140 -6.224 0.965 -99.200 -91.000 TRP 30 1.040 -5.026 -2.958 3.267 -99.200 -91.000 TRP6 30 1.020 -5.241 -4.181 5.316 -99.200 -91.000 TYR 33 0.840 5.478 -8.031 2.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA6 GLU 1 HA 0.00 -0.09 0.16 -0.75 4.29 3.61 1niyA6 GLU 1 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1niyA6 GLU 1 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.85 1niyA6 GLU 1 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 1niyA6 GLU 1 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1niyA6 CYS 2 H -0.00 0.07 0.02 -0.55 8.50 8.04 1niyA6 CYS 2 HA -0.01 0.01 0.12 -0.75 4.58 3.95 1niyA6 CYS 2 HB2 -0.00 -0.07 -0.33 -0.04 2.97 2.52 1niyA6 CYS 2 HB3 -0.00 0.18 0.23 -0.04 2.97 3.33 1niyA6 LEU 3 H -0.01 0.31 0.14 -0.55 8.37 8.27 1niyA6 LEU 3 HA -0.00 0.17 0.64 -0.75 4.35 4.40 1niyA6 LEU 3 HB2 -0.01 -0.15 -0.08 -0.04 1.64 1.36 1niyA6 LEU 3 HB3 -0.01 0.00 -0.07 -0.04 1.64 1.52 1niyA6 LEU 3 HG 0.00 0.09 -0.20 -0.04 1.64 1.49 1niyA6 LEU 3 HD13 0.01 -0.04 -0.22 -0.04 0.93 0.64 1niyA6 LEU 3 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 1niyA6 GLY 4 H -0.01 0.13 0.08 -0.55 8.43 8.09 1niyA6 GLY 4 HA2 0.02 0.07 0.41 -0.51 4.01 4.00 1niyA6 GLY 4 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1niyA6 PHE 5 H 0.12 0.11 0.10 -0.55 8.34 8.12 1niyA6 PHE 5 HA -0.22 0.01 0.39 -0.75 4.62 4.04 1niyA6 PHE 5 HB2 -0.07 0.05 0.05 -0.04 3.15 3.14 1niyA6 PHE 5 HB3 -0.11 -0.01 0.12 -0.04 3.06 3.01 1niyA6 PHE 5 HD2 -0.20 -0.03 -0.14 -0.04 7.28 6.87 1niyA6 PHE 5 HE2 -0.25 -0.14 0.08 -0.04 7.38 7.04 1niyA6 PHE 5 HZ -0.24 -0.02 0.03 -0.04 7.32 7.05 1niyA6 GLY 6 H -1.40 0.47 0.30 -0.55 8.43 7.26 1niyA6 GLY 6 HA2 -1.48 0.00 0.31 -0.51 4.01 2.33 1niyA6 GLY 6 HA3 -0.77 0.10 0.51 -0.51 4.01 3.34 1niyA6 LYS 7 H -0.28 -0.01 -0.02 -0.55 8.42 7.56 1niyA6 LYS 7 HA 0.01 0.18 0.76 -0.75 4.32 4.51 1niyA6 LYS 7 HB2 -0.07 0.24 -0.20 -0.04 1.87 1.81 1niyA6 LYS 7 HB3 -0.02 -0.07 -0.09 -0.04 1.79 1.56 1niyA6 LYS 7 HG2 -0.00 -0.04 -0.06 -0.04 1.46 1.32 1niyA6 LYS 7 HG3 0.01 0.05 -0.03 -0.04 1.46 1.45 1niyA6 LYS 7 HD2 -0.03 0.06 -0.24 -0.04 1.69 1.44 1niyA6 LYS 7 HD3 -0.00 -0.08 -0.03 -0.04 1.68 1.53 1niyA6 LYS 7 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1niyA6 LYS 7 HE3 0.01 0.00 0.05 -0.04 2.99 3.02 1niyA6 GLY 8 H 0.07 0.16 0.11 -0.55 8.43 8.22 1niyA6 GLY 8 HA2 0.13 0.28 0.55 -0.51 4.01 4.46 1niyA6 GLY 8 HA3 0.07 -0.01 0.38 -0.51 4.01 3.94 1niyA6 CYS 9 H 0.11 0.49 0.23 -0.55 8.50 8.78 1niyA6 CYS 9 HA 0.04 0.13 0.63 -0.75 4.58 4.63 1niyA6 CYS 9 HB2 0.03 -0.17 0.01 -0.04 2.97 2.79 1niyA6 CYS 9 HB3 0.03 0.14 -0.46 -0.04 2.97 2.65 1niyA6 ASN 10 H 0.03 0.10 0.11 -0.55 8.53 8.23 1niyA6 ASN 10 HA 0.03 0.29 0.75 -0.75 4.76 5.07 1niyA6 ASN 10 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 1niyA6 ASN 10 HB3 0.02 -0.18 0.02 -0.04 2.79 2.61 1niyA6 ASN 10 HD21 0.01 -0.08 0.04 -0.04 7.03 6.97 1niyA6 ASN 10 HD22 0.01 0.06 0.00 -0.04 7.74 7.77 1niyA6 PRO 11 HA 0.05 0.11 0.23 -0.51 4.44 4.32 1niyA6 PRO 11 HB2 0.03 0.07 -0.12 -0.04 2.28 2.22 1niyA6 PRO 11 HB3 0.05 -0.04 -0.42 -0.04 2.02 1.58 1niyA6 PRO 11 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1niyA6 PRO 11 HG3 0.03 0.05 0.02 -0.04 2.03 2.08 1niyA6 PRO 11 HD2 0.02 0.07 0.23 -0.04 3.68 3.97 1niyA6 PRO 11 HD3 0.04 0.33 0.18 -0.04 3.65 4.16 1niyA6 SER 12 H 0.02 0.09 -0.12 -0.55 8.46 7.91 1niyA6 SER 12 HA 0.01 0.12 0.39 -0.75 4.49 4.26 1niyA6 SER 12 HB2 0.01 -0.01 0.09 -0.04 3.95 3.99 1niyA6 SER 12 HB3 0.01 -0.05 0.03 -0.04 3.93 3.88 1niyA6 ASN 13 H 0.02 -0.08 -0.28 -0.55 8.53 7.63 1niyA6 ASN 13 HA 0.01 0.13 0.46 -0.75 4.76 4.61 1niyA6 ASN 13 HB2 0.01 -0.03 0.04 -0.04 2.88 2.86 1niyA6 ASN 13 HB3 0.01 -0.11 0.05 -0.04 2.79 2.71 1niyA6 ASN 13 HD21 0.01 -0.12 -0.21 -0.04 7.03 6.67 1niyA6 ASN 13 HD22 0.01 0.04 -0.12 -0.04 7.74 7.63 1niyA6 ASP 14 H 0.02 0.38 -0.11 -0.55 8.40 8.14 1niyA6 ASP 14 HA 0.02 -0.12 0.39 -0.75 4.63 4.17 1niyA6 ASP 14 HB2 0.01 0.17 -0.37 -0.04 2.71 2.49 1niyA6 ASP 14 HB3 0.01 0.17 0.26 -0.04 2.70 3.09 1niyA6 GLN 15 H 0.01 0.06 0.01 -0.55 8.47 8.01 1niyA6 GLN 15 HA 0.00 0.27 0.74 -0.75 4.36 4.61 1niyA6 GLN 15 HB2 0.01 -0.10 0.01 -0.04 2.15 2.03 1niyA6 GLN 15 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1niyA6 GLN 15 HG2 0.00 0.10 -0.08 -0.04 2.40 2.38 1niyA6 GLN 15 HG3 0.01 0.01 -0.02 -0.04 2.39 2.34 1niyA6 GLN 15 HE21 0.00 0.10 0.05 -0.04 6.97 7.09 1niyA6 GLN 15 HE22 -0.00 -0.15 0.10 -0.04 7.69 7.60 1niyA6 CYS 16 H -0.00 0.00 -0.35 -0.55 8.50 7.60 1niyA6 CYS 16 HA -0.02 0.11 0.41 -0.75 4.58 4.32 1niyA6 CYS 16 HB2 -0.02 0.14 -0.32 -0.04 2.97 2.73 1niyA6 CYS 16 HB3 -0.03 0.02 -0.29 -0.04 2.97 2.63 1niyA6 CYS 17 H -0.02 0.47 0.10 -0.55 8.50 8.51 1niyA6 CYS 17 HA -0.01 0.05 0.56 -0.75 4.58 4.42 1niyA6 CYS 17 HB2 -0.01 0.13 0.09 -0.04 2.97 3.15 1niyA6 CYS 17 HB3 -0.01 -0.18 -0.01 -0.04 2.97 2.72 1niyA6 LYS 18 H -0.02 0.28 0.21 -0.55 8.42 8.33 1niyA6 LYS 18 HA -0.06 0.07 0.43 -0.75 4.32 4.01 1niyA6 LYS 18 HB2 -0.03 0.02 0.08 -0.04 1.87 1.90 1niyA6 LYS 18 HB3 -0.02 0.11 0.13 -0.04 1.79 1.96 1niyA6 LYS 18 HG2 -0.02 0.07 0.08 -0.04 1.46 1.55 1niyA6 LYS 18 HG3 -0.02 -0.24 0.13 -0.04 1.46 1.29 1niyA6 LYS 18 HD2 -0.02 -0.00 -0.30 -0.04 1.69 1.33 1niyA6 LYS 18 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 1niyA6 LYS 18 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1niyA6 LYS 18 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1niyA6 SER 19 H -0.02 0.06 -0.23 -0.55 8.46 7.71 1niyA6 SER 19 HA -0.02 0.10 0.40 -0.75 4.49 4.22 1niyA6 SER 19 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.96 1niyA6 SER 19 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 1niyA6 SER 20 H -0.04 0.13 -0.46 -0.55 8.46 7.55 1niyA6 SER 20 HA -0.00 0.18 0.66 -0.75 4.49 4.57 1niyA6 SER 20 HB2 0.01 -0.06 -0.05 -0.04 3.95 3.81 1niyA6 SER 20 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 1niyA6 ASN 21 H -0.12 0.32 -0.65 -0.55 8.53 7.54 1niyA6 ASN 21 HA -0.21 0.04 0.31 -0.75 4.76 4.14 1niyA6 ASN 21 HB2 -0.55 0.07 -0.50 -0.04 2.88 1.85 1niyA6 ASN 21 HB3 -0.88 -0.15 0.28 -0.04 2.79 2.00 1niyA6 ASN 21 HD21 -0.18 -0.06 0.05 -0.04 7.03 6.80 1niyA6 ASN 21 HD22 -0.08 -0.01 0.02 -0.04 7.74 7.62 1niyA6 LEU 22 H -0.13 0.21 -0.06 -0.55 8.37 7.84 1niyA6 LEU 22 HA -0.12 0.31 0.77 -0.75 4.35 4.55 1niyA6 LEU 22 HB2 -0.05 0.11 -0.13 -0.04 1.64 1.53 1niyA6 LEU 22 HB3 -0.03 -0.12 -0.21 -0.04 1.64 1.24 1niyA6 LEU 22 HG -0.11 0.24 -0.88 -0.04 1.64 0.85 1niyA6 LEU 22 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.73 1niyA6 LEU 22 HD23 0.19 -0.01 -0.26 -0.04 0.89 0.77 1niyA6 VAL 23 H -0.03 0.64 0.24 -0.55 8.24 8.54 1niyA6 VAL 23 HA -0.01 0.12 0.80 -0.75 4.13 4.29 1niyA6 VAL 23 HB 0.02 0.07 -0.00 -0.04 2.12 2.16 1niyA6 VAL 23 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.60 1niyA6 VAL 23 HG23 0.02 0.00 -0.07 -0.04 0.95 0.85 1niyA6 CYS 24 H 0.03 0.12 0.11 -0.55 8.50 8.21 1niyA6 CYS 24 HA 0.09 0.30 0.39 -0.75 4.58 4.60 1niyA6 CYS 24 HB2 0.04 0.04 0.13 -0.04 2.97 3.15 1niyA6 CYS 24 HB3 0.07 -0.02 -0.69 -0.04 2.97 2.28 1niyA6 SER 25 H 0.26 0.43 0.30 -0.55 8.46 8.90 1niyA6 SER 25 HA 0.15 0.22 0.84 -0.75 4.49 4.94 1niyA6 SER 25 HB2 0.49 -0.07 0.12 -0.04 3.95 4.45 1niyA6 SER 25 HB3 0.35 -0.20 0.09 -0.04 3.93 4.13 1niyA6 ARG 26 H 0.07 0.19 0.20 -0.55 8.46 8.37 1niyA6 ARG 26 HA 0.02 0.18 0.66 -0.75 4.34 4.44 1niyA6 ARG 26 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 1niyA6 ARG 26 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 1niyA6 ARG 26 HG2 0.02 -0.15 0.18 -0.04 1.67 1.69 1niyA6 ARG 26 HG3 -0.02 0.08 -0.14 -0.04 1.67 1.55 1niyA6 ARG 26 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1niyA6 ARG 26 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 1niyA6 LYS 27 H -0.02 -0.00 0.07 -0.55 8.42 7.91 1niyA6 LYS 27 HA -0.15 0.17 0.51 -0.75 4.32 4.10 1niyA6 LYS 27 HB2 -0.14 -0.08 0.16 -0.04 1.87 1.77 1niyA6 LYS 27 HB3 -0.63 0.06 -0.04 -0.04 1.79 1.15 1niyA6 LYS 27 HG2 -0.16 0.06 0.07 -0.04 1.46 1.39 1niyA6 LYS 27 HG3 -0.10 -0.01 0.02 -0.04 1.46 1.34 1niyA6 LYS 27 HD2 -0.11 -0.01 0.00 -0.04 1.69 1.53 1niyA6 LYS 27 HD3 -0.30 0.02 -0.03 -0.04 1.68 1.33 1niyA6 LYS 27 HE2 -0.11 0.02 0.01 -0.04 2.99 2.87 1niyA6 LYS 27 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.89 1niyA6 HIS 28 H -0.07 -0.10 -0.16 -0.55 8.41 7.53 1niyA6 HIS 28 HA -0.41 0.21 0.59 -0.75 4.63 4.27 1niyA6 HIS 28 HB2 -0.20 -0.10 -0.03 -0.04 3.26 2.88 1niyA6 HIS 28 HB3 -1.81 0.06 -0.04 -0.04 3.20 1.37 1niyA6 HIS 28 HD2 0.12 -0.08 0.01 -0.04 6.97 6.97 1niyA6 HIS 28 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 1niyA6 ARG 29 H 0.03 -0.06 -0.46 -0.55 8.46 7.42 1niyA6 ARG 29 HA 0.07 0.19 0.42 -0.75 4.34 4.27 1niyA6 ARG 29 HB2 -0.06 0.01 -0.73 -0.04 1.90 1.08 1niyA6 ARG 29 HB3 0.00 -0.04 0.25 -0.04 1.80 1.97 1niyA6 ARG 29 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.61 1niyA6 ARG 29 HG3 0.02 0.02 0.15 -0.04 1.67 1.82 1niyA6 ARG 29 HD2 -0.04 0.12 -0.15 -0.04 3.22 3.11 1niyA6 ARG 29 HD3 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1niyA6 TRP 30 H 0.47 -0.05 -0.13 -0.55 7.97 7.72 1niyA6 TRP 30 HA -0.03 0.24 0.65 -0.75 4.62 4.72 1niyA6 TRP 30 HB2 -0.12 -0.13 -0.34 -0.04 3.23 2.60 1niyA6 TRP 30 HB3 -0.04 0.21 -0.55 -0.04 3.23 2.82 1niyA6 TRP 30 HD1 0.01 -0.20 -0.29 -0.04 7.22 6.70 1niyA6 TRP 30 HE1 -0.23 -0.05 -0.17 -0.04 10.20 9.71 1niyA6 TRP 30 HE3 -0.17 0.08 -0.08 -0.04 7.59 7.38 1niyA6 TRP 30 HZ2 -0.22 -0.03 -0.03 -0.04 7.44 7.13 1niyA6 TRP 30 HZ3 -0.14 0.04 0.00 -0.04 7.13 6.99 1niyA6 TRP 30 HH2 -0.05 0.00 -0.01 -0.04 7.19 7.08 1niyA6 CYS 31 H -0.23 0.04 0.12 -0.55 8.50 7.89 1niyA6 CYS 31 HA -0.09 0.15 0.41 -0.75 4.58 4.29 1niyA6 CYS 31 HB2 -0.33 -0.27 0.31 -0.04 2.97 2.63 1niyA6 CYS 31 HB3 -0.13 0.04 -0.11 -0.04 2.97 2.73 1niyA6 LYS 32 H -0.04 0.77 0.32 -0.55 8.42 8.92 1niyA6 LYS 32 HA -0.02 0.11 0.89 -0.75 4.32 4.55 1niyA6 LYS 32 HB2 0.26 -0.08 -0.08 -0.04 1.87 1.93 1niyA6 LYS 32 HB3 0.13 0.07 0.06 -0.04 1.79 2.00 1niyA6 LYS 32 HG2 0.16 0.02 -0.07 -0.04 1.46 1.53 1niyA6 LYS 32 HG3 0.20 0.01 0.08 -0.04 1.46 1.72 1niyA6 LYS 32 HD2 0.25 0.02 0.02 -0.04 1.69 1.94 1niyA6 LYS 32 HD3 0.41 -0.07 -0.04 -0.04 1.68 1.94 1niyA6 LYS 32 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1niyA6 LYS 32 HE3 0.19 -0.01 -0.01 -0.04 2.99 3.12 1niyA6 TYR 33 H 0.35 0.08 0.16 -0.55 8.29 8.33 1niyA6 TYR 33 HA -0.01 0.43 0.72 -0.75 4.56 4.94 1niyA6 TYR 33 HB2 -0.35 -0.08 0.14 -0.04 3.06 2.73 1niyA6 TYR 33 HB3 -0.13 -0.05 0.01 -0.04 2.98 2.77 1niyA6 TYR 33 HD2 -0.16 -0.05 -0.10 -0.04 7.15 6.80 1niyA6 TYR 33 HE2 -0.08 -0.03 0.05 -0.04 6.85 6.74 1niyA6 GLU 34 H -0.44 0.35 0.18 -0.55 8.60 8.14 1niyA6 GLU 34 HA 0.02 0.02 0.51 -0.75 4.29 4.09 1niyA6 GLU 34 HB2 -0.18 0.00 0.16 -0.04 2.09 2.03 1niyA6 GLU 34 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.94 1niyA6 GLU 34 HG2 -0.03 0.00 -0.05 -0.04 2.34 2.23 1niyA6 GLU 34 HG3 -0.06 0.01 -0.17 -0.04 2.34 2.08 1niyA6 ILE 35 H 0.07 0.10 0.08 -0.55 8.25 7.95 1niyA6 ILE 35 HA 0.10 0.18 0.42 -0.75 4.18 4.12 1niyA6 ILE 35 HB 0.07 0.04 0.02 -0.04 1.89 1.98 1niyA6 ILE 35 HG12 0.03 -0.01 0.03 -0.04 1.49 1.50 1niyA6 ILE 35 HG13 0.04 0.03 0.04 -0.04 1.21 1.28 1niyA6 ILE 35 HG23 0.05 -0.01 0.06 -0.04 0.93 0.99 1niyA6 ILE 35 HD13 0.03 -0.00 -0.00 -0.04 0.88 0.86