============================================================================= 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 2.320 -4.066 6.991 -99.200 -91.000 HIS 28 0.900 -7.846 -5.465 5.027 -99.200 -91.000 TRP 30 1.040 -3.747 -2.268 4.960 -99.200 -91.000 TRP6 30 1.020 -3.099 -2.946 7.166 -99.200 -91.000 TYR 33 0.840 6.748 -6.702 2.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1niyA2 GLU 1 HA -0.00 -0.12 0.18 -0.75 4.29 3.60 1niyA2 GLU 1 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 1niyA2 GLU 1 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.96 1niyA2 GLU 1 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.29 1niyA2 GLU 1 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 1niyA2 CYS 2 H -0.01 -0.04 0.05 -0.55 8.50 7.96 1niyA2 CYS 2 HA -0.01 0.18 0.32 -0.75 4.58 4.33 1niyA2 CYS 2 HB2 -0.02 -0.00 -0.31 -0.04 2.97 2.60 1niyA2 CYS 2 HB3 -0.01 -0.02 0.03 -0.04 2.97 2.93 1niyA2 LEU 3 H -0.01 0.31 0.26 -0.55 8.37 8.38 1niyA2 LEU 3 HA -0.01 0.14 0.71 -0.75 4.35 4.43 1niyA2 LEU 3 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.55 1niyA2 LEU 3 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.48 1niyA2 LEU 3 HG -0.00 0.14 -0.03 -0.04 1.64 1.70 1niyA2 LEU 3 HD13 0.01 -0.04 -0.16 -0.04 0.93 0.69 1niyA2 LEU 3 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1niyA2 GLY 4 H -0.01 0.13 0.06 -0.55 8.43 8.06 1niyA2 GLY 4 HA2 0.00 0.08 0.47 -0.51 4.01 4.05 1niyA2 GLY 4 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1niyA2 PHE 5 H 0.12 0.12 0.09 -0.55 8.34 8.12 1niyA2 PHE 5 HA -0.22 0.05 0.48 -0.75 4.62 4.17 1niyA2 PHE 5 HB2 -0.03 0.04 0.04 -0.04 3.15 3.16 1niyA2 PHE 5 HB3 -0.06 -0.01 0.13 -0.04 3.06 3.07 1niyA2 PHE 5 HD2 -0.17 -0.02 -0.08 -0.04 7.28 6.97 1niyA2 PHE 5 HE2 -0.19 -0.10 0.10 -0.04 7.38 7.14 1niyA2 PHE 5 HZ -0.11 -0.00 0.03 -0.04 7.32 7.20 1niyA2 GLY 6 H -1.11 0.52 0.28 -0.55 8.43 7.58 1niyA2 GLY 6 HA2 -1.49 0.02 0.32 -0.51 4.01 2.34 1niyA2 GLY 6 HA3 -0.87 0.07 0.48 -0.51 4.01 3.18 1niyA2 LYS 7 H -0.26 -0.02 -0.01 -0.55 8.42 7.58 1niyA2 LYS 7 HA 0.00 0.20 0.79 -0.75 4.32 4.56 1niyA2 LYS 7 HB2 -0.08 0.16 -0.19 -0.04 1.87 1.72 1niyA2 LYS 7 HB3 -0.02 0.06 -0.17 -0.04 1.79 1.63 1niyA2 LYS 7 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 1niyA2 LYS 7 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 1niyA2 LYS 7 HD2 -0.05 0.19 -0.48 -0.04 1.69 1.31 1niyA2 LYS 7 HD3 -0.04 -0.15 -0.36 -0.04 1.68 1.08 1niyA2 LYS 7 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1niyA2 LYS 7 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.96 1niyA2 GLY 8 H 0.06 0.14 0.12 -0.55 8.43 8.20 1niyA2 GLY 8 HA2 0.13 0.21 0.56 -0.51 4.01 4.41 1niyA2 GLY 8 HA3 0.06 0.00 0.38 -0.51 4.01 3.94 1niyA2 CYS 9 H 0.11 0.50 0.26 -0.55 8.50 8.81 1niyA2 CYS 9 HA 0.03 0.17 0.70 -0.75 4.58 4.73 1niyA2 CYS 9 HB2 0.03 -0.14 0.05 -0.04 2.97 2.87 1niyA2 CYS 9 HB3 0.03 0.09 -0.34 -0.04 2.97 2.71 1niyA2 ASN 10 H 0.03 0.21 0.09 -0.55 8.53 8.31 1niyA2 ASN 10 HA 0.03 0.24 0.79 -0.75 4.76 5.07 1niyA2 ASN 10 HB2 0.02 0.16 0.11 -0.04 2.88 3.13 1niyA2 ASN 10 HB3 0.02 -0.17 -0.02 -0.04 2.79 2.58 1niyA2 ASN 10 HD21 0.01 0.02 -0.01 -0.04 7.03 7.02 1niyA2 ASN 10 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1niyA2 PRO 11 HA 0.04 0.16 0.23 -0.51 4.44 4.35 1niyA2 PRO 11 HB2 0.02 0.01 -0.08 -0.04 2.28 2.19 1niyA2 PRO 11 HB3 0.03 0.12 -0.12 -0.04 2.02 2.02 1niyA2 PRO 11 HG2 0.01 -0.04 0.11 -0.04 2.03 2.07 1niyA2 PRO 11 HG3 0.02 0.12 0.12 -0.04 2.03 2.24 1niyA2 PRO 11 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1niyA2 PRO 11 HD3 0.03 0.29 0.22 -0.04 3.65 4.15 1niyA2 SER 12 H 0.02 0.12 -0.10 -0.55 8.46 7.95 1niyA2 SER 12 HA 0.01 0.08 0.41 -0.75 4.49 4.24 1niyA2 SER 12 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 1niyA2 SER 12 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 1niyA2 ASN 13 H 0.01 -0.01 -0.61 -0.55 8.53 7.38 1niyA2 ASN 13 HA 0.01 0.19 0.80 -0.75 4.76 5.01 1niyA2 ASN 13 HB2 0.01 -0.10 0.04 -0.04 2.88 2.80 1niyA2 ASN 13 HB3 0.01 0.05 0.07 -0.04 2.79 2.88 1niyA2 ASN 13 HD21 0.01 -0.14 -0.27 -0.04 7.03 6.59 1niyA2 ASN 13 HD22 0.01 0.02 -0.14 -0.04 7.74 7.59 1niyA2 ASP 14 H 0.01 0.18 -0.14 -0.55 8.40 7.91 1niyA2 ASP 14 HA 0.02 0.03 0.42 -0.75 4.63 4.34 1niyA2 ASP 14 HB2 0.01 0.07 0.17 -0.04 2.71 2.92 1niyA2 ASP 14 HB3 0.00 0.03 0.16 -0.04 2.70 2.86 1niyA2 GLN 15 H 0.01 0.05 0.17 -0.55 8.47 8.16 1niyA2 GLN 15 HA -0.00 0.24 0.83 -0.75 4.36 4.67 1niyA2 GLN 15 HB2 0.01 -0.11 0.14 -0.04 2.15 2.15 1niyA2 GLN 15 HB3 0.00 0.04 0.20 -0.04 2.02 2.22 1niyA2 GLN 15 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 1niyA2 GLN 15 HG3 0.01 0.22 -0.32 -0.04 2.39 2.25 1niyA2 GLN 15 HE21 0.01 0.05 0.05 -0.04 6.97 7.05 1niyA2 GLN 15 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1niyA2 CYS 16 H -0.01 0.00 -0.15 -0.55 8.50 7.79 1niyA2 CYS 16 HA -0.03 0.13 0.63 -0.75 4.58 4.56 1niyA2 CYS 16 HB2 -0.03 0.12 -0.24 -0.04 2.97 2.78 1niyA2 CYS 16 HB3 -0.05 0.02 -0.21 -0.04 2.97 2.69 1niyA2 CYS 17 H -0.04 0.45 0.18 -0.55 8.50 8.54 1niyA2 CYS 17 HA -0.03 0.08 0.62 -0.75 4.58 4.50 1niyA2 CYS 17 HB2 -0.03 0.34 0.02 -0.04 2.97 3.26 1niyA2 CYS 17 HB3 -0.05 -0.17 -0.02 -0.04 2.97 2.69 1niyA2 LYS 18 H -0.03 0.18 0.19 -0.55 8.42 8.21 1niyA2 LYS 18 HA -0.07 0.14 0.56 -0.75 4.32 4.20 1niyA2 LYS 18 HB2 -0.03 0.08 0.11 -0.04 1.87 1.99 1niyA2 LYS 18 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.78 1niyA2 LYS 18 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.44 1niyA2 LYS 18 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 1niyA2 LYS 18 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1niyA2 LYS 18 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1niyA2 LYS 18 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.93 1niyA2 LYS 18 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 1niyA2 SER 19 H -0.04 0.04 -0.04 -0.55 8.46 7.88 1niyA2 SER 19 HA -0.03 0.11 0.39 -0.75 4.49 4.21 1niyA2 SER 19 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 1niyA2 SER 19 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1niyA2 SER 20 H -0.08 0.04 -0.46 -0.55 8.46 7.41 1niyA2 SER 20 HA -0.06 0.18 0.58 -0.75 4.49 4.44 1niyA2 SER 20 HB2 -0.09 -0.01 -0.06 -0.04 3.95 3.75 1niyA2 SER 20 HB3 -0.09 0.02 0.05 -0.04 3.93 3.87 1niyA2 ASN 21 H -0.16 0.36 -0.72 -0.55 8.53 7.46 1niyA2 ASN 21 HA -0.18 0.03 0.30 -0.75 4.76 4.16 1niyA2 ASN 21 HB2 -0.81 0.15 -0.02 -0.04 2.88 2.16 1niyA2 ASN 21 HB3 -0.21 -0.05 0.18 -0.04 2.79 2.67 1niyA2 ASN 21 HD21 -0.07 -0.05 0.03 -0.04 7.03 6.90 1niyA2 ASN 21 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.65 1niyA2 LEU 22 H -0.18 0.36 -0.01 -0.55 8.37 7.99 1niyA2 LEU 22 HA -0.18 0.31 0.79 -0.75 4.35 4.52 1niyA2 LEU 22 HB2 -0.11 0.10 0.01 -0.04 1.64 1.60 1niyA2 LEU 22 HB3 -0.08 -0.10 -0.17 -0.04 1.64 1.25 1niyA2 LEU 22 HG -0.36 0.21 -0.77 -0.04 1.64 0.68 1niyA2 LEU 22 HD13 -0.03 -0.01 -0.31 -0.04 0.93 0.55 1niyA2 LEU 22 HD23 0.02 -0.00 -0.33 -0.04 0.89 0.55 1niyA2 VAL 23 H -0.04 0.47 0.27 -0.55 8.24 8.39 1niyA2 VAL 23 HA -0.02 0.14 0.82 -0.75 4.13 4.33 1niyA2 VAL 23 HB 0.01 0.04 -0.02 -0.04 2.12 2.12 1niyA2 VAL 23 HG13 -0.03 0.03 -0.29 -0.04 0.97 0.64 1niyA2 VAL 23 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 1niyA2 CYS 24 H 0.02 0.12 0.10 -0.55 8.50 8.19 1niyA2 CYS 24 HA 0.09 0.23 0.32 -0.75 4.58 4.47 1niyA2 CYS 24 HB2 0.03 -0.24 0.05 -0.04 2.97 2.77 1niyA2 CYS 24 HB3 0.04 0.08 0.00 -0.04 2.97 3.06 1niyA2 SER 25 H 0.27 0.59 0.34 -0.55 8.46 9.11 1niyA2 SER 25 HA 0.11 0.14 0.53 -0.75 4.49 4.51 1niyA2 SER 25 HB2 0.46 -0.12 0.11 -0.04 3.95 4.36 1niyA2 SER 25 HB3 0.14 -0.17 0.13 -0.04 3.93 3.99 1niyA2 ARG 26 H 0.02 0.11 0.20 -0.55 8.46 8.24 1niyA2 ARG 26 HA 0.02 0.21 0.71 -0.75 4.34 4.52 1niyA2 ARG 26 HB2 -0.01 -0.06 0.18 -0.04 1.90 1.97 1niyA2 ARG 26 HB3 -0.01 0.07 0.01 -0.04 1.80 1.82 1niyA2 ARG 26 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 1niyA2 ARG 26 HG3 0.02 0.03 -0.14 -0.04 1.67 1.55 1niyA2 ARG 26 HD2 0.01 0.05 -0.00 -0.04 3.22 3.24 1niyA2 ARG 26 HD3 0.00 -0.02 0.03 -0.04 3.22 3.18 1niyA2 LYS 27 H -0.10 -0.01 0.12 -0.55 8.42 7.88 1niyA2 LYS 27 HA -0.12 0.16 0.46 -0.75 4.32 4.07 1niyA2 LYS 27 HB2 -0.32 -0.11 0.18 -0.04 1.87 1.58 1niyA2 LYS 27 HB3 -0.54 0.08 -0.03 -0.04 1.79 1.26 1niyA2 LYS 27 HG2 -0.13 0.06 0.04 -0.04 1.46 1.40 1niyA2 LYS 27 HG3 -0.10 -0.02 0.02 -0.04 1.46 1.32 1niyA2 LYS 27 HD2 -0.07 0.02 0.02 -0.04 1.69 1.61 1niyA2 LYS 27 HD3 -0.16 -0.04 0.04 -0.04 1.68 1.49 1niyA2 LYS 27 HE2 -0.08 0.03 0.00 -0.04 2.99 2.90 1niyA2 LYS 27 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 1niyA2 HIS 28 H -0.24 -0.09 -0.13 -0.55 8.41 7.41 1niyA2 HIS 28 HA -0.31 0.20 0.55 -0.75 4.63 4.32 1niyA2 HIS 28 HB2 -0.23 -0.11 -0.03 -0.04 3.26 2.85 1niyA2 HIS 28 HB3 -1.49 0.07 -0.06 -0.04 3.20 1.68 1niyA2 HIS 28 HD2 0.22 -0.00 -0.02 -0.04 6.97 7.12 1niyA2 HIS 28 HE1 -0.11 0.03 -0.06 -0.04 7.75 7.56 1niyA2 ARG 29 H 0.06 -0.15 -0.64 -0.55 8.46 7.19 1niyA2 ARG 29 HA 0.10 0.26 0.27 -0.75 4.34 4.21 1niyA2 ARG 29 HB2 0.01 0.02 -0.41 -0.04 1.90 1.47 1niyA2 ARG 29 HB3 0.03 0.11 0.14 -0.04 1.80 2.04 1niyA2 ARG 29 HG2 0.06 0.24 0.25 -0.04 1.67 2.17 1niyA2 ARG 29 HG3 0.04 -0.06 0.13 -0.04 1.67 1.73 1niyA2 ARG 29 HD2 0.01 -0.04 0.03 -0.04 3.22 3.17 1niyA2 ARG 29 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 1niyA2 TRP 30 H 0.54 -0.06 -0.11 -0.55 7.97 7.79 1niyA2 TRP 30 HA -0.01 0.29 0.70 -0.75 4.62 4.84 1niyA2 TRP 30 HB2 -0.07 -0.06 -0.27 -0.04 3.23 2.79 1niyA2 TRP 30 HB3 -0.02 0.21 -0.55 -0.04 3.23 2.84 1niyA2 TRP 30 HD1 0.09 -0.23 -0.14 -0.04 7.22 6.90 1niyA2 TRP 30 HE1 0.17 -0.06 -0.14 -0.04 10.20 10.13 1niyA2 TRP 30 HE3 -0.18 0.08 -0.11 -0.04 7.59 7.34 1niyA2 TRP 30 HZ2 -0.05 -0.03 -0.02 -0.04 7.44 7.30 1niyA2 TRP 30 HZ3 -0.23 0.04 0.00 -0.04 7.13 6.90 1niyA2 TRP 30 HH2 -0.13 0.00 -0.01 -0.04 7.19 7.01 1niyA2 CYS 31 H -0.16 0.18 0.17 -0.55 8.50 8.15 1niyA2 CYS 31 HA -0.10 0.17 0.34 -0.75 4.58 4.24 1niyA2 CYS 31 HB2 -0.28 -0.32 0.30 -0.04 2.97 2.63 1niyA2 CYS 31 HB3 -0.12 0.04 -0.04 -0.04 2.97 2.81 1niyA2 LYS 32 H -0.06 0.65 0.40 -0.55 8.42 8.86 1niyA2 LYS 32 HA -0.01 0.11 0.93 -0.75 4.32 4.59 1niyA2 LYS 32 HB2 0.28 -0.05 -0.04 -0.04 1.87 2.02 1niyA2 LYS 32 HB3 0.14 0.01 0.10 -0.04 1.79 1.99 1niyA2 LYS 32 HG2 0.21 0.17 -0.14 -0.04 1.46 1.66 1niyA2 LYS 32 HG3 0.35 -0.02 0.08 -0.04 1.46 1.83 1niyA2 LYS 32 HD2 0.62 -0.03 -0.01 -0.04 1.69 2.23 1niyA2 LYS 32 HD3 0.33 -0.07 -0.02 -0.04 1.68 1.88 1niyA2 LYS 32 HE2 0.22 -0.05 -0.01 -0.04 2.99 3.11 1niyA2 LYS 32 HE3 0.20 0.09 -0.02 -0.04 2.99 3.21 1niyA2 TYR 33 H 0.28 0.09 0.17 -0.55 8.29 8.27 1niyA2 TYR 33 HA -0.07 0.42 0.71 -0.75 4.56 4.87 1niyA2 TYR 33 HB2 -0.59 -0.10 0.18 -0.04 3.06 2.50 1niyA2 TYR 33 HB3 -0.21 -0.04 0.10 -0.04 2.98 2.79 1niyA2 TYR 33 HD2 -0.30 -0.02 -0.06 -0.04 7.15 6.73 1niyA2 TYR 33 HE2 -0.11 -0.07 0.02 -0.04 6.85 6.65 1niyA2 GLU 34 H -0.13 0.54 0.35 -0.55 8.60 8.82 1niyA2 GLU 34 HA 0.08 0.10 0.76 -0.75 4.29 4.48 1niyA2 GLU 34 HB2 -0.02 0.03 0.02 -0.04 2.09 2.08 1niyA2 GLU 34 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 1niyA2 GLU 34 HG2 -0.03 0.17 -0.07 -0.04 2.34 2.38 1niyA2 GLU 34 HG3 0.00 -0.04 -0.09 -0.04 2.34 2.17 1niyA2 ILE 35 H 0.06 0.10 0.05 -0.55 8.25 7.91 1niyA2 ILE 35 HA 0.07 0.15 0.29 -0.75 4.18 3.93 1niyA2 ILE 35 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1niyA2 ILE 35 HG12 0.02 0.03 -0.01 -0.04 1.49 1.49 1niyA2 ILE 35 HG13 0.05 -0.01 -0.04 -0.04 1.21 1.17 1niyA2 ILE 35 HG23 0.02 0.01 0.04 -0.04 0.93 0.95 1niyA2 ILE 35 HD13 0.03 -0.00 0.02 -0.04 0.88 0.89