============================================================================= 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 2.107 -5.684 6.504 -99.200 -91.000 HIS 28 0.900 -8.879 -5.922 4.288 -99.200 -91.000 TRP 30 1.040 -4.015 -3.515 4.429 -99.200 -91.000 TRP6 30 1.020 -3.402 -4.597 6.476 -99.200 -91.000 TYR 33 0.840 5.494 -8.423 2.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA8 GLU 1 HA -0.00 -0.06 0.15 -0.75 4.29 3.63 1niyA8 GLU 1 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 1niyA8 GLU 1 HB3 -0.00 -0.01 -0.09 -0.04 1.99 1.84 1niyA8 GLU 1 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.32 1niyA8 GLU 1 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 1niyA8 CYS 2 H -0.01 0.07 0.02 -0.55 8.50 8.04 1niyA8 CYS 2 HA -0.02 -0.02 0.09 -0.75 4.58 3.88 1niyA8 CYS 2 HB2 -0.01 -0.06 -0.35 -0.04 2.97 2.51 1niyA8 CYS 2 HB3 -0.01 0.15 0.24 -0.04 2.97 3.32 1niyA8 LEU 3 H -0.02 0.35 0.26 -0.55 8.37 8.42 1niyA8 LEU 3 HA -0.01 0.15 0.59 -0.75 4.35 4.33 1niyA8 LEU 3 HB2 -0.02 -0.15 -0.05 -0.04 1.64 1.37 1niyA8 LEU 3 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.52 1niyA8 LEU 3 HG -0.01 0.05 -0.21 -0.04 1.64 1.43 1niyA8 LEU 3 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.65 1niyA8 LEU 3 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 1niyA8 GLY 4 H -0.01 0.12 0.09 -0.55 8.43 8.09 1niyA8 GLY 4 HA2 0.00 0.07 0.41 -0.51 4.01 3.98 1niyA8 GLY 4 HA3 0.01 0.06 0.31 -0.51 4.01 3.88 1niyA8 PHE 5 H 0.12 0.10 0.11 -0.55 8.34 8.11 1niyA8 PHE 5 HA -0.22 0.06 0.46 -0.75 4.62 4.16 1niyA8 PHE 5 HB2 -0.07 0.04 0.06 -0.04 3.15 3.13 1niyA8 PHE 5 HB3 -0.07 -0.03 0.14 -0.04 3.06 3.07 1niyA8 PHE 5 HD2 -0.14 -0.00 -0.08 -0.04 7.28 7.02 1niyA8 PHE 5 HE2 -0.12 -0.12 0.04 -0.04 7.38 7.14 1niyA8 PHE 5 HZ -0.08 -0.03 0.01 -0.04 7.32 7.18 1niyA8 GLY 6 H -1.10 0.69 0.33 -0.55 8.43 7.80 1niyA8 GLY 6 HA2 -1.57 -0.03 0.25 -0.51 4.01 2.15 1niyA8 GLY 6 HA3 -0.90 0.07 0.46 -0.51 4.01 3.13 1niyA8 LYS 7 H -0.27 0.00 -0.00 -0.55 8.42 7.60 1niyA8 LYS 7 HA 0.01 0.19 0.79 -0.75 4.32 4.55 1niyA8 LYS 7 HB2 -0.07 0.14 -0.06 -0.04 1.87 1.84 1niyA8 LYS 7 HB3 -0.01 0.07 -0.13 -0.04 1.79 1.67 1niyA8 LYS 7 HG2 -0.05 0.12 -0.47 -0.04 1.46 1.02 1niyA8 LYS 7 HG3 -0.03 -0.27 -0.07 -0.04 1.46 1.05 1niyA8 LYS 7 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1niyA8 LYS 7 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.64 1niyA8 LYS 7 HE2 -0.00 -0.13 0.03 -0.04 2.99 2.85 1niyA8 LYS 7 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 1niyA8 GLY 8 H 0.06 0.14 0.11 -0.55 8.43 8.20 1niyA8 GLY 8 HA2 0.13 0.20 0.52 -0.51 4.01 4.35 1niyA8 GLY 8 HA3 0.06 0.00 0.38 -0.51 4.01 3.94 1niyA8 CYS 9 H 0.11 0.61 0.33 -0.55 8.50 9.01 1niyA8 CYS 9 HA 0.03 0.16 0.73 -0.75 4.58 4.75 1niyA8 CYS 9 HB2 0.03 -0.15 0.03 -0.04 2.97 2.83 1niyA8 CYS 9 HB3 0.02 0.06 -0.28 -0.04 2.97 2.73 1niyA8 ASN 10 H 0.03 0.17 0.06 -0.55 8.53 8.24 1niyA8 ASN 10 HA 0.03 0.23 0.72 -0.75 4.76 4.99 1niyA8 ASN 10 HB2 0.02 0.21 0.06 -0.04 2.88 3.12 1niyA8 ASN 10 HB3 0.02 -0.16 -0.01 -0.04 2.79 2.60 1niyA8 ASN 10 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 1niyA8 ASN 10 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1niyA8 PRO 11 HA 0.05 0.16 0.23 -0.51 4.44 4.36 1niyA8 PRO 11 HB2 0.03 -0.01 -0.05 -0.04 2.28 2.21 1niyA8 PRO 11 HB3 0.04 0.21 0.05 -0.04 2.02 2.29 1niyA8 PRO 11 HG2 0.02 -0.05 0.12 -0.04 2.03 2.07 1niyA8 PRO 11 HG3 0.02 0.14 0.14 -0.04 2.03 2.29 1niyA8 PRO 11 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 1niyA8 PRO 11 HD3 0.04 0.30 0.23 -0.04 3.65 4.18 1niyA8 SER 12 H 0.02 0.11 -0.11 -0.55 8.46 7.93 1niyA8 SER 12 HA 0.01 0.10 0.45 -0.75 4.49 4.29 1niyA8 SER 12 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 1niyA8 SER 12 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1niyA8 ASN 13 H 0.01 -0.02 -0.39 -0.55 8.53 7.58 1niyA8 ASN 13 HA 0.01 0.22 0.80 -0.75 4.76 5.03 1niyA8 ASN 13 HB2 0.01 -0.04 -0.07 -0.04 2.88 2.74 1niyA8 ASN 13 HB3 0.01 -0.05 0.14 -0.04 2.79 2.85 1niyA8 ASN 13 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 1niyA8 ASN 13 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1niyA8 ASP 14 H 0.01 0.22 -0.24 -0.55 8.40 7.85 1niyA8 ASP 14 HA 0.02 0.07 0.43 -0.75 4.63 4.40 1niyA8 ASP 14 HB2 0.01 -0.26 0.12 -0.04 2.71 2.54 1niyA8 ASP 14 HB3 0.02 0.18 0.14 -0.04 2.70 3.00 1niyA8 GLN 15 H 0.00 0.07 0.15 -0.55 8.47 8.14 1niyA8 GLN 15 HA -0.00 0.23 0.83 -0.75 4.36 4.67 1niyA8 GLN 15 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 1niyA8 GLN 15 HB3 -0.00 -0.05 0.18 -0.04 2.02 2.11 1niyA8 GLN 15 HG2 -0.00 0.00 0.07 -0.04 2.40 2.43 1niyA8 GLN 15 HG3 0.00 0.13 -0.18 -0.04 2.39 2.30 1niyA8 GLN 15 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 1niyA8 GLN 15 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1niyA8 CYS 16 H -0.01 0.05 -0.12 -0.55 8.50 7.87 1niyA8 CYS 16 HA -0.03 0.10 0.53 -0.75 4.58 4.42 1niyA8 CYS 16 HB2 -0.04 0.23 -0.23 -0.04 2.97 2.88 1niyA8 CYS 16 HB3 -0.06 0.04 -0.12 -0.04 2.97 2.79 1niyA8 CYS 17 H -0.04 0.48 0.15 -0.55 8.50 8.54 1niyA8 CYS 17 HA -0.03 0.05 0.54 -0.75 4.58 4.39 1niyA8 CYS 17 HB2 -0.04 0.09 0.11 -0.04 2.97 3.09 1niyA8 CYS 17 HB3 -0.04 -0.17 -0.02 -0.04 2.97 2.71 1niyA8 LYS 18 H -0.03 0.20 0.20 -0.55 8.42 8.24 1niyA8 LYS 18 HA -0.05 0.12 0.45 -0.75 4.32 4.08 1niyA8 LYS 18 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 1niyA8 LYS 18 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.80 1niyA8 LYS 18 HG2 -0.03 0.00 -0.04 -0.04 1.46 1.35 1niyA8 LYS 18 HG3 -0.03 0.03 0.06 -0.04 1.46 1.47 1niyA8 LYS 18 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1niyA8 LYS 18 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1niyA8 LYS 18 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1niyA8 LYS 18 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1niyA8 SER 19 H -0.04 0.06 -0.09 -0.55 8.46 7.85 1niyA8 SER 19 HA -0.04 0.10 0.38 -0.75 4.49 4.18 1niyA8 SER 19 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1niyA8 SER 19 HB3 -0.03 -0.00 -0.01 -0.04 3.93 3.85 1niyA8 SER 20 H -0.07 0.05 -0.49 -0.55 8.46 7.40 1niyA8 SER 20 HA -0.10 0.15 0.54 -0.75 4.49 4.33 1niyA8 SER 20 HB2 -0.06 -0.05 -0.03 -0.04 3.95 3.77 1niyA8 SER 20 HB3 -0.11 0.04 -0.07 -0.04 3.93 3.75 1niyA8 ASN 21 H -0.13 0.37 -0.69 -0.55 8.53 7.55 1niyA8 ASN 21 HA -0.14 0.03 0.32 -0.75 4.76 4.22 1niyA8 ASN 21 HB2 -0.35 0.09 -0.43 -0.04 2.88 2.14 1niyA8 ASN 21 HB3 -0.25 -0.06 0.26 -0.04 2.79 2.70 1niyA8 ASN 21 HD21 -0.06 -0.04 0.04 -0.04 7.03 6.93 1niyA8 ASN 21 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.65 1niyA8 LEU 22 H -0.14 0.31 -0.08 -0.55 8.37 7.91 1niyA8 LEU 22 HA -0.17 0.36 0.84 -0.75 4.35 4.63 1niyA8 LEU 22 HB2 -0.09 0.02 -0.05 -0.04 1.64 1.49 1niyA8 LEU 22 HB3 -0.08 -0.11 -0.16 -0.04 1.64 1.24 1niyA8 LEU 22 HG -0.22 0.09 -0.61 -0.04 1.64 0.86 1niyA8 LEU 22 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.64 1niyA8 LEU 22 HD23 -0.01 0.02 -0.28 -0.04 0.89 0.57 1niyA8 VAL 23 H -0.05 0.76 0.24 -0.55 8.24 8.65 1niyA8 VAL 23 HA -0.02 0.12 0.82 -0.75 4.13 4.31 1niyA8 VAL 23 HB 0.02 0.05 -0.08 -0.04 2.12 2.07 1niyA8 VAL 23 HG13 -0.02 0.00 -0.29 -0.04 0.97 0.63 1niyA8 VAL 23 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 1niyA8 CYS 24 H 0.02 0.12 0.07 -0.55 8.50 8.16 1niyA8 CYS 24 HA 0.07 0.18 0.21 -0.75 4.58 4.29 1niyA8 CYS 24 HB2 0.03 -0.21 0.02 -0.04 2.97 2.77 1niyA8 CYS 24 HB3 0.05 0.10 -0.01 -0.04 2.97 3.07 1niyA8 SER 25 H 0.29 0.45 0.32 -0.55 8.46 8.97 1niyA8 SER 25 HA 0.15 0.13 0.45 -0.75 4.49 4.47 1niyA8 SER 25 HB2 0.47 0.19 0.16 -0.04 3.95 4.73 1niyA8 SER 25 HB3 0.41 -0.21 0.08 -0.04 3.93 4.17 1niyA8 ARG 26 H 0.07 0.10 0.20 -0.55 8.46 8.28 1niyA8 ARG 26 HA 0.03 0.20 0.70 -0.75 4.34 4.52 1niyA8 ARG 26 HB2 0.02 -0.05 0.19 -0.04 1.90 2.01 1niyA8 ARG 26 HB3 -0.00 0.06 -0.00 -0.04 1.80 1.82 1niyA8 ARG 26 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 1niyA8 ARG 26 HG3 0.03 0.04 -0.01 -0.04 1.67 1.69 1niyA8 ARG 26 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1niyA8 ARG 26 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1niyA8 LYS 27 H -0.03 -0.03 0.13 -0.55 8.42 7.94 1niyA8 LYS 27 HA -0.12 0.19 0.54 -0.75 4.32 4.18 1niyA8 LYS 27 HB2 -0.14 -0.01 0.12 -0.04 1.87 1.81 1niyA8 LYS 27 HB3 -0.40 -0.06 0.10 -0.04 1.79 1.40 1niyA8 LYS 27 HG2 -0.21 0.06 0.07 -0.04 1.46 1.33 1niyA8 LYS 27 HG3 -0.17 0.01 0.02 -0.04 1.46 1.28 1niyA8 LYS 27 HD2 -0.32 0.01 -0.03 -0.04 1.69 1.30 1niyA8 LYS 27 HD3 -1.15 -0.04 -0.16 -0.04 1.68 0.29 1niyA8 LYS 27 HE2 -0.35 0.00 -0.10 -0.04 2.99 2.51 1niyA8 LYS 27 HE3 -0.28 0.03 -0.08 -0.04 2.99 2.63 1niyA8 HIS 28 H -0.08 -0.09 -0.07 -0.55 8.41 7.61 1niyA8 HIS 28 HA -0.23 0.22 0.55 -0.75 4.63 4.41 1niyA8 HIS 28 HB2 -0.21 -0.12 0.03 -0.04 3.26 2.92 1niyA8 HIS 28 HB3 -1.09 0.06 -0.05 -0.04 3.20 2.07 1niyA8 HIS 28 HD2 -0.04 -0.03 0.00 -0.04 6.97 6.86 1niyA8 HIS 28 HE1 -0.19 0.03 -0.05 -0.04 7.75 7.51 1niyA8 ARG 29 H 0.10 -0.15 -0.67 -0.55 8.46 7.19 1niyA8 ARG 29 HA 0.12 0.31 0.20 -0.75 4.34 4.21 1niyA8 ARG 29 HB2 0.04 0.14 -0.40 -0.04 1.90 1.65 1niyA8 ARG 29 HB3 0.06 0.11 0.22 -0.04 1.80 2.15 1niyA8 ARG 29 HG2 0.03 -0.07 0.03 -0.04 1.67 1.62 1niyA8 ARG 29 HG3 0.03 0.04 -0.14 -0.04 1.67 1.57 1niyA8 ARG 29 HD2 -0.02 0.18 -0.19 -0.04 3.22 3.15 1niyA8 ARG 29 HD3 -0.01 0.01 -0.30 -0.04 3.22 2.88 1niyA8 TRP 30 H 0.55 -0.08 -0.12 -0.55 7.97 7.76 1niyA8 TRP 30 HA -0.02 0.32 0.72 -0.75 4.62 4.89 1niyA8 TRP 30 HB2 -0.08 -0.02 -0.33 -0.04 3.23 2.75 1niyA8 TRP 30 HB3 -0.01 0.24 -0.52 -0.04 3.23 2.89 1niyA8 TRP 30 HD1 0.05 -0.24 -0.03 -0.04 7.22 6.96 1niyA8 TRP 30 HE1 0.02 -0.04 -0.08 -0.04 10.20 10.05 1niyA8 TRP 30 HE3 -0.19 0.10 -0.14 -0.04 7.59 7.32 1niyA8 TRP 30 HZ2 -0.08 -0.02 -0.03 -0.04 7.44 7.27 1niyA8 TRP 30 HZ3 -0.23 0.06 -0.01 -0.04 7.13 6.91 1niyA8 TRP 30 HH2 -0.13 0.01 -0.02 -0.04 7.19 7.01 1niyA8 CYS 31 H -0.16 0.29 0.13 -0.55 8.50 8.21 1niyA8 CYS 31 HA -0.15 0.06 0.20 -0.75 4.58 3.94 1niyA8 CYS 31 HB2 -0.30 -0.26 0.33 -0.04 2.97 2.70 1niyA8 CYS 31 HB3 -0.15 0.04 -0.01 -0.04 2.97 2.81 1niyA8 LYS 32 H -0.14 0.78 0.39 -0.55 8.42 8.90 1niyA8 LYS 32 HA -0.28 0.12 0.80 -0.75 4.32 4.21 1niyA8 LYS 32 HB2 0.21 -0.04 0.06 -0.04 1.87 2.06 1niyA8 LYS 32 HB3 0.15 0.05 0.01 -0.04 1.79 1.96 1niyA8 LYS 32 HG2 0.29 -0.03 0.15 -0.04 1.46 1.83 1niyA8 LYS 32 HG3 0.63 -0.05 0.03 -0.04 1.46 2.02 1niyA8 LYS 32 HD2 0.25 -0.07 0.02 -0.04 1.69 1.85 1niyA8 LYS 32 HD3 0.20 0.24 -0.06 -0.04 1.68 2.02 1niyA8 LYS 32 HE2 0.28 -0.09 0.11 -0.04 2.99 3.25 1niyA8 LYS 32 HE3 0.24 -0.03 0.04 -0.04 2.99 3.20 1niyA8 TYR 33 H 0.35 0.08 0.16 -0.55 8.29 8.33 1niyA8 TYR 33 HA -0.02 0.32 0.63 -0.75 4.56 4.73 1niyA8 TYR 33 HB2 -0.03 -0.10 0.19 -0.04 3.06 3.07 1niyA8 TYR 33 HB3 -0.03 0.00 -0.02 -0.04 2.98 2.89 1niyA8 TYR 33 HD2 -0.36 -0.04 -0.03 -0.04 7.15 6.67 1niyA8 TYR 33 HE2 -0.27 -0.05 -0.00 -0.04 6.85 6.49 1niyA8 GLU 34 H -0.17 0.71 0.30 -0.55 8.60 8.89 1niyA8 GLU 34 HA 0.04 -0.05 0.46 -0.75 4.29 3.99 1niyA8 GLU 34 HB2 -0.05 -0.01 -0.13 -0.04 2.09 1.86 1niyA8 GLU 34 HB3 -0.06 0.04 0.11 -0.04 1.99 2.04 1niyA8 GLU 34 HG2 0.02 -0.08 -0.05 -0.04 2.34 2.18 1niyA8 GLU 34 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.19 1niyA8 ILE 35 H 0.06 0.09 0.09 -0.55 8.25 7.95 1niyA8 ILE 35 HA 0.07 0.21 0.52 -0.75 4.18 4.22 1niyA8 ILE 35 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 1niyA8 ILE 35 HG12 0.07 0.01 -0.08 -0.04 1.49 1.45 1niyA8 ILE 35 HG13 0.11 0.12 -0.24 -0.04 1.21 1.16 1niyA8 ILE 35 HG23 0.04 0.00 0.03 -0.04 0.93 0.96 1niyA8 ILE 35 HD13 0.07 -0.02 0.01 -0.04 0.88 0.91