============================================================================= 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 1.371 -6.528 5.437 -99.200 -91.000 HIS 28 0.900 -8.443 -6.171 1.982 -99.200 -91.000 TRP 30 1.040 -4.527 -3.369 3.633 -99.200 -91.000 TRP6 30 1.020 -4.356 -4.793 5.551 -99.200 -91.000 TYR 33 0.840 5.674 -8.504 0.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA1 GLU 1 HA 0.00 -0.11 0.19 -0.75 4.29 3.61 1niyA1 GLU 1 HB2 0.01 -0.00 -0.00 -0.04 2.09 2.05 1niyA1 GLU 1 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1niyA1 GLU 1 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1niyA1 GLU 1 HG3 0.00 -0.03 0.12 -0.04 2.34 2.39 1niyA1 CYS 2 H 0.01 0.08 -0.06 -0.55 8.50 7.97 1niyA1 CYS 2 HA 0.00 0.06 0.31 -0.75 4.58 4.20 1niyA1 CYS 2 HB2 0.00 0.16 -0.20 -0.04 2.97 2.89 1niyA1 CYS 2 HB3 0.00 -0.03 -0.01 -0.04 2.97 2.90 1niyA1 LEU 3 H 0.00 0.25 0.15 -0.55 8.37 8.23 1niyA1 LEU 3 HA 0.01 0.10 0.66 -0.75 4.35 4.37 1niyA1 LEU 3 HB2 0.00 -0.13 -0.05 -0.04 1.64 1.43 1niyA1 LEU 3 HB3 0.00 0.04 -0.06 -0.04 1.64 1.58 1niyA1 LEU 3 HG 0.01 0.04 -0.13 -0.04 1.64 1.52 1niyA1 LEU 3 HD13 0.02 -0.03 -0.25 -0.04 0.93 0.64 1niyA1 LEU 3 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1niyA1 GLY 4 H 0.00 0.10 0.11 -0.55 8.43 8.09 1niyA1 GLY 4 HA2 0.03 0.08 0.38 -0.51 4.01 3.98 1niyA1 GLY 4 HA3 0.01 0.07 0.28 -0.51 4.01 3.85 1niyA1 PHE 5 H 0.12 0.11 0.09 -0.55 8.34 8.11 1niyA1 PHE 5 HA -0.20 0.01 0.38 -0.75 4.62 4.06 1niyA1 PHE 5 HB2 -0.06 0.05 0.05 -0.04 3.15 3.15 1niyA1 PHE 5 HB3 -0.10 -0.02 0.14 -0.04 3.06 3.04 1niyA1 PHE 5 HD2 -0.20 -0.01 -0.09 -0.04 7.28 6.94 1niyA1 PHE 5 HE2 -0.22 -0.13 0.08 -0.04 7.38 7.07 1niyA1 PHE 5 HZ -0.14 -0.01 0.02 -0.04 7.32 7.15 1niyA1 GLY 6 H -0.83 0.47 0.32 -0.55 8.43 7.84 1niyA1 GLY 6 HA2 -1.83 0.01 0.31 -0.51 4.01 1.99 1niyA1 GLY 6 HA3 -0.96 0.09 0.57 -0.51 4.01 3.21 1niyA1 LYS 7 H -0.22 0.03 0.08 -0.55 8.42 7.75 1niyA1 LYS 7 HA 0.04 0.19 0.81 -0.75 4.32 4.60 1niyA1 LYS 7 HB2 -0.04 0.11 -0.21 -0.04 1.87 1.69 1niyA1 LYS 7 HB3 -0.01 -0.07 -0.05 -0.04 1.79 1.62 1niyA1 LYS 7 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 1niyA1 LYS 7 HG3 0.03 0.06 0.01 -0.04 1.46 1.51 1niyA1 LYS 7 HD2 0.00 0.10 -0.03 -0.04 1.69 1.72 1niyA1 LYS 7 HD3 -0.00 -0.09 -0.05 -0.04 1.68 1.50 1niyA1 LYS 7 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1niyA1 LYS 7 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1niyA1 GLY 8 H 0.09 0.14 0.13 -0.55 8.43 8.24 1niyA1 GLY 8 HA2 0.17 0.22 0.54 -0.51 4.01 4.43 1niyA1 GLY 8 HA3 0.08 0.00 0.39 -0.51 4.01 3.97 1niyA1 CYS 9 H 0.14 0.62 0.36 -0.55 8.50 9.07 1niyA1 CYS 9 HA 0.05 0.14 0.69 -0.75 4.58 4.71 1niyA1 CYS 9 HB2 0.04 -0.16 -0.03 -0.04 2.97 2.79 1niyA1 CYS 9 HB3 0.06 0.11 -0.40 -0.04 2.97 2.70 1niyA1 ASN 10 H 0.04 0.10 0.09 -0.55 8.53 8.22 1niyA1 ASN 10 HA 0.04 0.30 0.80 -0.75 4.76 5.14 1niyA1 ASN 10 HB2 0.03 0.10 0.05 -0.04 2.88 3.01 1niyA1 ASN 10 HB3 0.03 -0.10 0.15 -0.04 2.79 2.82 1niyA1 ASN 10 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1niyA1 ASN 10 HD22 0.02 0.10 0.01 -0.04 7.74 7.82 1niyA1 PRO 11 HA 0.05 0.07 0.33 -0.51 4.44 4.39 1niyA1 PRO 11 HB2 0.04 0.03 -0.13 -0.04 2.28 2.18 1niyA1 PRO 11 HB3 0.07 0.15 -0.41 -0.04 2.02 1.79 1niyA1 PRO 11 HG2 0.03 -0.01 0.06 -0.04 2.03 2.08 1niyA1 PRO 11 HG3 0.04 0.11 0.11 -0.04 2.03 2.26 1niyA1 PRO 11 HD2 0.03 0.05 0.27 -0.04 3.68 3.99 1niyA1 PRO 11 HD3 0.06 0.33 0.24 -0.04 3.65 4.23 1niyA1 SER 12 H 0.03 0.07 -0.18 -0.55 8.46 7.83 1niyA1 SER 12 HA 0.02 0.12 0.42 -0.75 4.49 4.29 1niyA1 SER 12 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 1niyA1 SER 12 HB3 0.01 0.06 -0.03 -0.04 3.93 3.93 1niyA1 ASN 13 H 0.02 -0.07 -0.22 -0.55 8.53 7.72 1niyA1 ASN 13 HA 0.01 0.15 0.58 -0.75 4.76 4.75 1niyA1 ASN 13 HB2 0.02 -0.13 0.06 -0.04 2.88 2.78 1niyA1 ASN 13 HB3 0.01 0.07 -0.10 -0.04 2.79 2.73 1niyA1 ASN 13 HD21 0.01 0.05 -0.01 -0.04 7.03 7.03 1niyA1 ASN 13 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 1niyA1 ASP 14 H 0.02 0.31 -0.10 -0.55 8.40 8.09 1niyA1 ASP 14 HA 0.03 -0.11 0.38 -0.75 4.63 4.18 1niyA1 ASP 14 HB2 0.02 0.11 -0.40 -0.04 2.71 2.39 1niyA1 ASP 14 HB3 0.01 0.18 0.26 -0.04 2.70 3.12 1niyA1 GLN 15 H 0.02 0.03 0.04 -0.55 8.47 8.02 1niyA1 GLN 15 HA 0.01 0.34 0.74 -0.75 4.36 4.69 1niyA1 GLN 15 HB2 0.02 -0.11 0.03 -0.04 2.15 2.05 1niyA1 GLN 15 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1niyA1 GLN 15 HG2 0.01 0.14 -0.53 -0.04 2.40 1.99 1niyA1 GLN 15 HG3 0.02 -0.07 -0.10 -0.04 2.39 2.19 1niyA1 GLN 15 HE21 0.01 0.10 -0.07 -0.04 6.97 6.97 1niyA1 GLN 15 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1niyA1 CYS 16 H 0.01 0.01 -0.21 -0.55 8.50 7.76 1niyA1 CYS 16 HA 0.00 0.01 0.42 -0.75 4.58 4.26 1niyA1 CYS 16 HB2 -0.00 0.12 -0.23 -0.04 2.97 2.82 1niyA1 CYS 16 HB3 -0.01 0.02 -0.27 -0.04 2.97 2.67 1niyA1 CYS 17 H -0.00 0.32 0.12 -0.55 8.50 8.39 1niyA1 CYS 17 HA -0.00 0.25 0.65 -0.75 4.58 4.72 1niyA1 CYS 17 HB2 0.01 0.18 0.02 -0.04 2.97 3.13 1niyA1 CYS 17 HB3 0.00 -0.16 0.03 -0.04 2.97 2.80 1niyA1 LYS 18 H -0.01 0.30 0.22 -0.55 8.42 8.37 1niyA1 LYS 18 HA -0.04 0.11 0.46 -0.75 4.32 4.09 1niyA1 LYS 18 HB2 -0.02 0.11 0.17 -0.04 1.87 2.09 1niyA1 LYS 18 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.77 1niyA1 LYS 18 HG2 -0.04 -0.02 0.09 -0.04 1.46 1.45 1niyA1 LYS 18 HG3 -0.02 0.05 0.04 -0.04 1.46 1.48 1niyA1 LYS 18 HD2 -0.03 -0.02 -0.13 -0.04 1.69 1.48 1niyA1 LYS 18 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 1niyA1 LYS 18 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1niyA1 LYS 18 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1niyA1 SER 19 H -0.01 0.10 -0.08 -0.55 8.46 7.91 1niyA1 SER 19 HA -0.02 0.10 0.39 -0.75 4.49 4.21 1niyA1 SER 19 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.91 1niyA1 SER 19 HB3 -0.00 0.05 -0.01 -0.04 3.93 3.92 1niyA1 SER 20 H -0.01 0.08 -0.52 -0.55 8.46 7.46 1niyA1 SER 20 HA 0.04 0.16 0.58 -0.75 4.49 4.52 1niyA1 SER 20 HB2 0.02 0.01 -0.03 -0.04 3.95 3.91 1niyA1 SER 20 HB3 0.06 -0.00 0.06 -0.04 3.93 4.01 1niyA1 ASN 21 H -0.08 0.39 -0.63 -0.55 8.53 7.66 1niyA1 ASN 21 HA -0.20 0.04 0.30 -0.75 4.76 4.15 1niyA1 ASN 21 HB2 -0.93 0.15 -0.12 -0.04 2.88 1.94 1niyA1 ASN 21 HB3 -0.65 -0.08 0.19 -0.04 2.79 2.21 1niyA1 ASN 21 HD21 -0.15 -0.03 0.05 -0.04 7.03 6.86 1niyA1 ASN 21 HD22 -0.08 -0.02 0.01 -0.04 7.74 7.61 1niyA1 LEU 22 H -0.09 0.34 -0.09 -0.55 8.37 7.98 1niyA1 LEU 22 HA -0.08 0.33 0.80 -0.75 4.35 4.64 1niyA1 LEU 22 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.65 1niyA1 LEU 22 HB3 -0.00 -0.13 -0.15 -0.04 1.64 1.32 1niyA1 LEU 22 HG 0.00 0.16 -0.60 -0.04 1.64 1.16 1niyA1 LEU 22 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 1niyA1 LEU 22 HD23 0.15 0.00 -0.29 -0.04 0.89 0.72 1niyA1 VAL 23 H -0.03 0.54 0.30 -0.55 8.24 8.50 1niyA1 VAL 23 HA -0.01 0.16 0.82 -0.75 4.13 4.35 1niyA1 VAL 23 HB 0.01 0.05 -0.05 -0.04 2.12 2.09 1niyA1 VAL 23 HG13 -0.05 0.02 -0.27 -0.04 0.97 0.63 1niyA1 VAL 23 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 1niyA1 CYS 24 H 0.03 0.16 0.07 -0.55 8.50 8.21 1niyA1 CYS 24 HA 0.11 0.21 0.29 -0.75 4.58 4.44 1niyA1 CYS 24 HB2 0.05 0.06 0.12 -0.04 2.97 3.16 1niyA1 CYS 24 HB3 0.08 0.02 -0.45 -0.04 2.97 2.58 1niyA1 SER 25 H 0.30 0.61 0.35 -0.55 8.46 9.18 1niyA1 SER 25 HA 0.16 0.14 0.55 -0.75 4.49 4.59 1niyA1 SER 25 HB2 0.55 -0.08 0.12 -0.04 3.95 4.49 1niyA1 SER 25 HB3 0.32 -0.23 0.10 -0.04 3.93 4.08 1niyA1 ARG 26 H 0.11 0.13 0.20 -0.55 8.46 8.35 1niyA1 ARG 26 HA 0.05 0.20 0.69 -0.75 4.34 4.52 1niyA1 ARG 26 HB2 0.05 -0.06 0.19 -0.04 1.90 2.04 1niyA1 ARG 26 HB3 0.02 0.07 0.02 -0.04 1.80 1.87 1niyA1 ARG 26 HG2 0.03 0.02 -0.00 -0.04 1.67 1.67 1niyA1 ARG 26 HG3 0.05 0.03 -0.06 -0.04 1.67 1.65 1niyA1 ARG 26 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 1niyA1 ARG 26 HD3 0.02 0.03 -0.02 -0.04 3.22 3.22 1niyA1 LYS 27 H 0.06 -0.00 0.13 -0.55 8.42 8.05 1niyA1 LYS 27 HA -0.10 0.17 0.48 -0.75 4.32 4.12 1niyA1 LYS 27 HB2 0.03 -0.09 0.18 -0.04 1.87 1.94 1niyA1 LYS 27 HB3 -0.33 0.07 -0.04 -0.04 1.79 1.46 1niyA1 LYS 27 HG2 -0.12 0.06 0.05 -0.04 1.46 1.41 1niyA1 LYS 27 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1niyA1 LYS 27 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1niyA1 LYS 27 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1niyA1 LYS 27 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.78 1niyA1 LYS 27 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 1niyA1 HIS 28 H 0.10 -0.10 -0.15 -0.55 8.41 7.72 1niyA1 HIS 28 HA -0.38 0.21 0.55 -0.75 4.63 4.25 1niyA1 HIS 28 HB2 -0.17 -0.12 -0.00 -0.04 3.26 2.93 1niyA1 HIS 28 HB3 -1.82 0.06 -0.06 -0.04 3.20 1.33 1niyA1 HIS 28 HD2 -0.72 0.05 -0.04 -0.04 6.97 6.22 1niyA1 HIS 28 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 1niyA1 ARG 29 H 0.08 -0.12 -0.67 -0.55 8.46 7.19 1niyA1 ARG 29 HA 0.10 0.24 0.35 -0.75 4.34 4.28 1niyA1 ARG 29 HB2 -0.02 0.02 -0.46 -0.04 1.90 1.40 1niyA1 ARG 29 HB3 0.02 0.05 0.16 -0.04 1.80 1.98 1niyA1 ARG 29 HG2 0.05 0.22 0.25 -0.04 1.67 2.16 1niyA1 ARG 29 HG3 0.02 -0.03 0.10 -0.04 1.67 1.72 1niyA1 ARG 29 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1niyA1 ARG 29 HD3 0.02 -0.03 0.06 -0.04 3.22 3.23 1niyA1 TRP 30 H 0.54 -0.06 -0.15 -0.55 7.97 7.76 1niyA1 TRP 30 HA 0.01 0.18 0.74 -0.75 4.62 4.80 1niyA1 TRP 30 HB2 -0.04 -0.05 -0.37 -0.04 3.23 2.73 1niyA1 TRP 30 HB3 0.01 0.22 -0.54 -0.04 3.23 2.88 1niyA1 TRP 30 HD1 0.06 -0.23 -0.15 -0.04 7.22 6.85 1niyA1 TRP 30 HE1 -0.15 -0.06 -0.13 -0.04 10.20 9.82 1niyA1 TRP 30 HE3 -0.11 0.10 -0.17 -0.04 7.59 7.37 1niyA1 TRP 30 HZ2 -0.20 -0.03 -0.03 -0.04 7.44 7.14 1niyA1 TRP 30 HZ3 -0.16 0.05 0.01 -0.04 7.13 6.99 1niyA1 TRP 30 HH2 -0.13 0.01 -0.01 -0.04 7.19 7.01 1niyA1 CYS 31 H -0.09 0.28 0.17 -0.55 8.50 8.31 1niyA1 CYS 31 HA -0.05 0.12 0.32 -0.75 4.58 4.22 1niyA1 CYS 31 HB2 -0.19 -0.17 0.30 -0.04 2.97 2.87 1niyA1 CYS 31 HB3 -0.05 0.04 -0.08 -0.04 2.97 2.84 1niyA1 LYS 32 H -0.04 0.68 0.39 -0.55 8.42 8.89 1niyA1 LYS 32 HA -0.06 0.14 0.91 -0.75 4.32 4.55 1niyA1 LYS 32 HB2 0.22 -0.05 -0.06 -0.04 1.87 1.93 1niyA1 LYS 32 HB3 0.10 0.03 0.07 -0.04 1.79 1.96 1niyA1 LYS 32 HG2 0.13 0.09 -0.19 -0.04 1.46 1.45 1niyA1 LYS 32 HG3 0.22 -0.02 0.09 -0.04 1.46 1.72 1niyA1 LYS 32 HD2 0.16 0.03 -0.01 -0.04 1.69 1.83 1niyA1 LYS 32 HD3 0.33 -0.08 -0.02 -0.04 1.68 1.87 1niyA1 LYS 32 HE2 0.15 -0.03 -0.05 -0.04 2.99 3.01 1niyA1 LYS 32 HE3 0.11 0.05 -0.08 -0.04 2.99 3.02 1niyA1 TYR 33 H 0.25 0.12 0.16 -0.55 8.29 8.27 1niyA1 TYR 33 HA -0.11 0.48 0.94 -0.75 4.56 5.12 1niyA1 TYR 33 HB2 -0.75 -0.05 0.05 -0.04 3.06 2.26 1niyA1 TYR 33 HB3 -0.38 -0.07 0.12 -0.04 2.98 2.60 1niyA1 TYR 33 HD2 -0.23 -0.10 -0.34 -0.04 7.15 6.44 1niyA1 TYR 33 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.64 1niyA1 GLU 34 H -0.36 0.33 0.17 -0.55 8.60 8.20 1niyA1 GLU 34 HA 0.02 -0.01 0.55 -0.75 4.29 4.09 1niyA1 GLU 34 HB2 -0.17 0.06 0.18 -0.04 2.09 2.12 1niyA1 GLU 34 HB3 -0.05 0.00 0.01 -0.04 1.99 1.91 1niyA1 GLU 34 HG2 -0.03 -0.01 -0.11 -0.04 2.34 2.15 1niyA1 GLU 34 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.25 1niyA1 ILE 35 H 0.07 0.13 0.12 -0.55 8.25 8.02 1niyA1 ILE 35 HA 0.11 0.25 0.68 -0.75 4.18 4.47 1niyA1 ILE 35 HB 0.10 0.06 -0.14 -0.04 1.89 1.87 1niyA1 ILE 35 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 1niyA1 ILE 35 HG13 0.04 0.04 0.04 -0.04 1.21 1.28 1niyA1 ILE 35 HG23 0.04 -0.01 0.07 -0.04 0.93 0.99 1niyA1 ILE 35 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.75