============================================================================= 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 -1.047 -6.690 5.148 -99.200 -91.000 HIS 28 0.900 -9.708 -4.595 0.177 -99.200 -91.000 TRP 30 1.040 -5.591 -2.544 2.288 -99.200 -91.000 TRP6 30 1.020 -6.137 -3.937 4.159 -99.200 -91.000 TYR 33 0.840 4.453 -8.756 1.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA10 GLU 1 HA -0.01 -0.10 0.20 -0.75 4.29 3.64 1niyA10 GLU 1 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 1niyA10 GLU 1 HB3 -0.00 0.02 -0.10 -0.04 1.99 1.87 1niyA10 GLU 1 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1niyA10 GLU 1 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1niyA10 CYS 2 H -0.01 0.12 0.11 -0.55 8.50 8.17 1niyA10 CYS 2 HA -0.01 0.26 0.67 -0.75 4.58 4.75 1niyA10 CYS 2 HB2 -0.02 -0.03 -0.17 -0.04 2.97 2.70 1niyA10 CYS 2 HB3 -0.02 0.07 -0.27 -0.04 2.97 2.72 1niyA10 LEU 3 H -0.02 0.32 0.18 -0.55 8.37 8.31 1niyA10 LEU 3 HA -0.02 0.10 0.73 -0.75 4.35 4.41 1niyA10 LEU 3 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.61 1niyA10 LEU 3 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.51 1niyA10 LEU 3 HG -0.01 0.07 -0.08 -0.04 1.64 1.59 1niyA10 LEU 3 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.68 1niyA10 LEU 3 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 1niyA10 GLY 4 H -0.02 0.12 0.08 -0.55 8.43 8.06 1niyA10 GLY 4 HA2 -0.01 0.08 0.43 -0.51 4.01 4.00 1niyA10 GLY 4 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1niyA10 PHE 5 H 0.09 0.11 0.10 -0.55 8.34 8.09 1niyA10 PHE 5 HA -0.25 0.08 0.51 -0.75 4.62 4.20 1niyA10 PHE 5 HB2 -0.10 0.03 0.03 -0.04 3.15 3.06 1niyA10 PHE 5 HB3 -0.11 -0.00 0.12 -0.04 3.06 3.02 1niyA10 PHE 5 HD2 -0.18 -0.02 -0.09 -0.04 7.28 6.95 1niyA10 PHE 5 HE2 -0.16 -0.12 0.07 -0.04 7.38 7.13 1niyA10 PHE 5 HZ -0.13 0.00 0.02 -0.04 7.32 7.17 1niyA10 GLY 6 H -1.36 0.65 0.26 -0.55 8.43 7.44 1niyA10 GLY 6 HA2 -2.12 0.02 0.30 -0.51 4.01 1.69 1niyA10 GLY 6 HA3 -1.00 0.06 0.47 -0.51 4.01 3.03 1niyA10 LYS 7 H -0.35 0.02 -0.02 -0.55 8.42 7.52 1niyA10 LYS 7 HA 0.01 0.21 0.84 -0.75 4.32 4.63 1niyA10 LYS 7 HB2 -0.08 0.01 -0.08 -0.04 1.87 1.68 1niyA10 LYS 7 HB3 -0.02 0.07 -0.10 -0.04 1.79 1.71 1niyA10 LYS 7 HG2 -0.09 0.21 -0.82 -0.04 1.46 0.71 1niyA10 LYS 7 HG3 -0.07 -0.10 -0.49 -0.04 1.46 0.76 1niyA10 LYS 7 HD2 -0.02 -0.17 -0.00 -0.04 1.69 1.45 1niyA10 LYS 7 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.66 1niyA10 LYS 7 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1niyA10 LYS 7 HE3 -0.01 0.14 -0.06 -0.04 2.99 3.02 1niyA10 GLY 8 H 0.09 0.16 0.10 -0.55 8.43 8.23 1niyA10 GLY 8 HA2 0.17 0.25 0.57 -0.51 4.01 4.49 1niyA10 GLY 8 HA3 0.08 0.02 0.38 -0.51 4.01 3.98 1niyA10 CYS 9 H 0.11 0.46 0.24 -0.55 8.50 8.77 1niyA10 CYS 9 HA 0.03 0.17 0.72 -0.75 4.58 4.75 1niyA10 CYS 9 HB2 0.03 -0.28 0.04 -0.04 2.97 2.71 1niyA10 CYS 9 HB3 0.02 0.12 -0.27 -0.04 2.97 2.80 1niyA10 ASN 10 H 0.02 0.05 0.12 -0.55 8.53 8.19 1niyA10 ASN 10 HA 0.03 0.28 0.71 -0.75 4.76 5.02 1niyA10 ASN 10 HB2 0.02 0.10 0.11 -0.04 2.88 3.07 1niyA10 ASN 10 HB3 0.02 -0.23 0.15 -0.04 2.79 2.68 1niyA10 ASN 10 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 1niyA10 ASN 10 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 1niyA10 PRO 11 HA 0.04 0.17 0.32 -0.51 4.44 4.46 1niyA10 PRO 11 HB2 0.02 0.02 -0.04 -0.04 2.28 2.23 1niyA10 PRO 11 HB3 0.04 0.18 0.03 -0.04 2.02 2.22 1niyA10 PRO 11 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1niyA10 PRO 11 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 1niyA10 PRO 11 HD2 0.02 0.02 0.28 -0.04 3.68 3.96 1niyA10 PRO 11 HD3 0.03 0.33 0.28 -0.04 3.65 4.25 1niyA10 SER 12 H 0.02 0.02 -0.16 -0.55 8.46 7.79 1niyA10 SER 12 HA 0.01 0.19 0.60 -0.75 4.49 4.54 1niyA10 SER 12 HB2 0.01 -0.09 0.10 -0.04 3.95 3.93 1niyA10 SER 12 HB3 0.01 0.06 -0.01 -0.04 3.93 3.94 1niyA10 ASN 13 H 0.01 -0.10 -0.10 -0.55 8.53 7.80 1niyA10 ASN 13 HA 0.01 0.15 0.52 -0.75 4.76 4.68 1niyA10 ASN 13 HB2 0.01 -0.11 0.09 -0.04 2.88 2.83 1niyA10 ASN 13 HB3 0.01 -0.00 -0.11 -0.04 2.79 2.64 1niyA10 ASN 13 HD21 0.00 0.04 -0.08 -0.04 7.03 6.95 1niyA10 ASN 13 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1niyA10 ASP 14 H 0.02 0.19 -0.15 -0.55 8.40 7.91 1niyA10 ASP 14 HA 0.02 -0.02 0.38 -0.75 4.63 4.25 1niyA10 ASP 14 HB2 0.01 0.30 -0.03 -0.04 2.71 2.95 1niyA10 ASP 14 HB3 0.00 -0.12 0.12 -0.04 2.70 2.66 1niyA10 GLN 15 H 0.01 0.01 0.04 -0.55 8.47 7.99 1niyA10 GLN 15 HA -0.00 0.31 0.71 -0.75 4.36 4.61 1niyA10 GLN 15 HB2 0.01 -0.11 0.01 -0.04 2.15 2.02 1niyA10 GLN 15 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 1niyA10 GLN 15 HG2 -0.00 -0.01 0.08 -0.04 2.40 2.42 1niyA10 GLN 15 HG3 -0.00 0.11 0.05 -0.04 2.39 2.51 1niyA10 GLN 15 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.91 1niyA10 GLN 15 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1niyA10 CYS 16 H -0.01 0.08 -0.46 -0.55 8.50 7.56 1niyA10 CYS 16 HA -0.03 0.09 0.56 -0.75 4.58 4.44 1niyA10 CYS 16 HB2 -0.03 0.12 -0.23 -0.04 2.97 2.79 1niyA10 CYS 16 HB3 -0.06 0.01 -0.29 -0.04 2.97 2.58 1niyA10 CYS 17 H -0.05 0.43 0.18 -0.55 8.50 8.52 1niyA10 CYS 17 HA -0.03 0.09 0.51 -0.75 4.58 4.39 1niyA10 CYS 17 HB2 -0.04 0.34 0.08 -0.04 2.97 3.31 1niyA10 CYS 17 HB3 -0.06 -0.16 0.04 -0.04 2.97 2.75 1niyA10 LYS 18 H -0.03 0.23 0.20 -0.55 8.42 8.26 1niyA10 LYS 18 HA -0.06 0.15 0.46 -0.75 4.32 4.12 1niyA10 LYS 18 HB2 -0.03 0.12 0.13 -0.04 1.87 2.05 1niyA10 LYS 18 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.79 1niyA10 LYS 18 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 1niyA10 LYS 18 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.36 1niyA10 LYS 18 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.63 1niyA10 LYS 18 HD3 -0.02 0.07 0.02 -0.04 1.68 1.70 1niyA10 LYS 18 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1niyA10 LYS 18 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1niyA10 SER 19 H -0.04 0.07 -0.10 -0.55 8.46 7.84 1niyA10 SER 19 HA -0.02 0.11 0.38 -0.75 4.49 4.20 1niyA10 SER 19 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1niyA10 SER 19 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 1niyA10 SER 20 H -0.08 0.07 -0.47 -0.55 8.46 7.44 1niyA10 SER 20 HA -0.05 0.18 0.59 -0.75 4.49 4.46 1niyA10 SER 20 HB2 -0.10 -0.02 -0.02 -0.04 3.95 3.77 1niyA10 SER 20 HB3 -0.16 0.00 0.05 -0.04 3.93 3.78 1niyA10 ASN 21 H -0.13 0.39 -0.67 -0.55 8.53 7.57 1niyA10 ASN 21 HA -0.13 0.05 0.28 -0.75 4.76 4.20 1niyA10 ASN 21 HB2 -0.10 -0.02 -0.42 -0.04 2.88 2.30 1niyA10 ASN 21 HB3 -0.48 -0.00 0.21 -0.04 2.79 2.47 1niyA10 ASN 21 HD21 0.21 0.04 0.02 -0.04 7.03 7.26 1niyA10 ASN 21 HD22 0.06 -0.03 0.00 -0.04 7.74 7.73 1niyA10 LEU 22 H -0.19 0.38 -0.19 -0.55 8.37 7.82 1niyA10 LEU 22 HA -0.22 0.19 0.60 -0.75 4.35 4.16 1niyA10 LEU 22 HB2 -0.12 0.14 0.03 -0.04 1.64 1.65 1niyA10 LEU 22 HB3 -0.10 -0.10 -0.14 -0.04 1.64 1.25 1niyA10 LEU 22 HG -0.33 0.17 -0.40 -0.04 1.64 1.05 1niyA10 LEU 22 HD13 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1niyA10 LEU 22 HD23 -0.00 -0.04 -0.33 -0.04 0.89 0.48 1niyA10 VAL 23 H -0.05 0.51 0.30 -0.55 8.24 8.45 1niyA10 VAL 23 HA -0.02 0.16 0.81 -0.75 4.13 4.33 1niyA10 VAL 23 HB 0.02 0.05 -0.04 -0.04 2.12 2.11 1niyA10 VAL 23 HG13 -0.02 0.05 -0.27 -0.04 0.97 0.69 1niyA10 VAL 23 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 1niyA10 CYS 24 H 0.02 0.16 0.07 -0.55 8.50 8.20 1niyA10 CYS 24 HA 0.09 0.19 0.27 -0.75 4.58 4.37 1niyA10 CYS 24 HB2 0.03 -0.18 0.03 -0.04 2.97 2.81 1niyA10 CYS 24 HB3 0.05 0.08 0.03 -0.04 2.97 3.09 1niyA10 SER 25 H 0.27 0.53 0.31 -0.55 8.46 9.02 1niyA10 SER 25 HA 0.13 0.15 0.49 -0.75 4.49 4.51 1niyA10 SER 25 HB2 0.37 0.18 0.11 -0.04 3.95 4.57 1niyA10 SER 25 HB3 0.38 -0.21 0.04 -0.04 3.93 4.10 1niyA10 ARG 26 H 0.07 0.08 0.19 -0.55 8.46 8.25 1niyA10 ARG 26 HA 0.02 0.24 0.78 -0.75 4.34 4.63 1niyA10 ARG 26 HB2 0.02 0.07 0.07 -0.04 1.90 2.02 1niyA10 ARG 26 HB3 0.00 -0.07 0.17 -0.04 1.80 1.86 1niyA10 ARG 26 HG2 -0.02 0.02 -0.12 -0.04 1.67 1.51 1niyA10 ARG 26 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1niyA10 ARG 26 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1niyA10 ARG 26 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1niyA10 LYS 27 H -0.04 0.02 0.16 -0.55 8.42 8.01 1niyA10 LYS 27 HA -0.15 0.14 0.41 -0.75 4.32 3.97 1niyA10 LYS 27 HB2 -0.13 0.01 0.15 -0.04 1.87 1.85 1niyA10 LYS 27 HB3 -0.33 -0.08 0.12 -0.04 1.79 1.46 1niyA10 LYS 27 HG2 -0.32 0.06 0.01 -0.04 1.46 1.16 1niyA10 LYS 27 HG3 -0.19 0.02 0.03 -0.04 1.46 1.27 1niyA10 LYS 27 HD2 -0.74 -0.06 -0.05 -0.04 1.69 0.79 1niyA10 LYS 27 HD3 -0.83 0.03 -0.14 -0.04 1.68 0.71 1niyA10 LYS 27 HE2 -0.13 0.00 -0.00 -0.04 2.99 2.82 1niyA10 LYS 27 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1niyA10 HIS 28 H -0.10 -0.09 -0.17 -0.55 8.41 7.51 1niyA10 HIS 28 HA -0.39 0.20 0.53 -0.75 4.63 4.21 1niyA10 HIS 28 HB2 -0.23 -0.12 -0.03 -0.04 3.26 2.84 1niyA10 HIS 28 HB3 -1.84 0.05 -0.09 -0.04 3.20 1.28 1niyA10 HIS 28 HD2 0.08 -0.04 -0.02 -0.04 6.97 6.95 1niyA10 HIS 28 HE1 -0.16 0.03 -0.05 -0.04 7.75 7.52 1niyA10 ARG 29 H 0.05 -0.18 -0.74 -0.55 8.46 7.04 1niyA10 ARG 29 HA 0.09 0.32 0.24 -0.75 4.34 4.24 1niyA10 ARG 29 HB2 -0.02 0.06 -0.46 -0.04 1.90 1.43 1niyA10 ARG 29 HB3 0.01 0.05 0.16 -0.04 1.80 1.98 1niyA10 ARG 29 HG2 0.04 0.05 0.15 -0.04 1.67 1.87 1niyA10 ARG 29 HG3 0.01 -0.02 0.07 -0.04 1.67 1.68 1niyA10 ARG 29 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1niyA10 ARG 29 HD3 0.03 -0.04 0.15 -0.04 3.22 3.32 1niyA10 TRP 30 H 0.52 -0.04 -0.15 -0.55 7.97 7.75 1niyA10 TRP 30 HA -0.03 0.15 0.66 -0.75 4.62 4.65 1niyA10 TRP 30 HB2 -0.09 -0.10 -0.46 -0.04 3.23 2.53 1niyA10 TRP 30 HB3 -0.03 0.23 -0.58 -0.04 3.23 2.81 1niyA10 TRP 30 HD1 0.03 -0.22 -0.14 -0.04 7.22 6.85 1niyA10 TRP 30 HE1 -0.09 -0.05 -0.14 -0.04 10.20 9.89 1niyA10 TRP 30 HE3 -0.16 0.07 -0.21 -0.04 7.59 7.25 1niyA10 TRP 30 HZ2 -0.31 -0.02 -0.04 -0.04 7.44 7.04 1niyA10 TRP 30 HZ3 -0.19 0.06 -0.01 -0.04 7.13 6.95 1niyA10 TRP 30 HH2 -0.19 0.01 -0.02 -0.04 7.19 6.95 1niyA10 CYS 31 H -0.12 0.33 0.14 -0.55 8.50 8.30 1niyA10 CYS 31 HA -0.10 0.13 0.29 -0.75 4.58 4.15 1niyA10 CYS 31 HB2 -0.27 -0.22 0.23 -0.04 2.97 2.67 1niyA10 CYS 31 HB3 -0.15 0.04 -0.02 -0.04 2.97 2.80 1niyA10 LYS 32 H -0.09 0.60 0.38 -0.55 8.42 8.76 1niyA10 LYS 32 HA -0.09 0.09 0.88 -0.75 4.32 4.46 1niyA10 LYS 32 HB2 0.05 -0.04 -0.19 -0.04 1.87 1.64 1niyA10 LYS 32 HB3 0.14 0.02 0.02 -0.04 1.79 1.92 1niyA10 LYS 32 HG2 0.22 0.17 -0.08 -0.04 1.46 1.72 1niyA10 LYS 32 HG3 0.21 -0.01 0.07 -0.04 1.46 1.69 1niyA10 LYS 32 HD2 0.58 -0.05 -0.04 -0.04 1.69 2.14 1niyA10 LYS 32 HD3 0.32 -0.05 -0.05 -0.04 1.68 1.86 1niyA10 LYS 32 HE2 0.20 0.07 -0.03 -0.04 2.99 3.19 1niyA10 LYS 32 HE3 0.26 0.02 -0.01 -0.04 2.99 3.22 1niyA10 TYR 33 H 0.38 0.10 0.13 -0.55 8.29 8.35 1niyA10 TYR 33 HA -0.00 0.29 0.64 -0.75 4.56 4.73 1niyA10 TYR 33 HB2 -0.23 -0.11 0.16 -0.04 3.06 2.84 1niyA10 TYR 33 HB3 -0.08 0.01 0.08 -0.04 2.98 2.94 1niyA10 TYR 33 HD2 -0.19 0.02 -0.00 -0.04 7.15 6.94 1niyA10 TYR 33 HE2 -0.08 -0.08 -0.00 -0.04 6.85 6.64 1niyA10 GLU 34 H 0.05 0.38 0.31 -0.55 8.60 8.80 1niyA10 GLU 34 HA 0.10 -0.03 0.39 -0.75 4.29 4.00 1niyA10 GLU 34 HB2 0.06 -0.07 0.04 -0.04 2.09 2.08 1niyA10 GLU 34 HB3 0.04 0.03 0.11 -0.04 1.99 2.13 1niyA10 GLU 34 HG2 0.02 0.20 0.17 -0.04 2.34 2.69 1niyA10 GLU 34 HG3 0.14 -0.01 0.06 -0.04 2.34 2.49 1niyA10 ILE 35 H 0.08 0.07 0.09 -0.55 8.25 7.94 1niyA10 ILE 35 HA 0.04 0.21 0.47 -0.75 4.18 4.14 1niyA10 ILE 35 HB 0.06 0.03 0.05 -0.04 1.89 1.99 1niyA10 ILE 35 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 1niyA10 ILE 35 HG13 0.01 0.04 0.04 -0.04 1.21 1.27 1niyA10 ILE 35 HG23 0.04 -0.01 0.07 -0.04 0.93 0.99 1niyA10 ILE 35 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88