============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 -8.340 14.786 6.889 -99.200 -91.000 TYR 7 0.840 -16.918 18.821 17.766 -99.200 -91.000 TYR 21 0.840 -13.786 29.788 25.454 -99.200 -91.000 PHE 35 1.000 -18.499 23.441 8.501 -99.200 -91.000 PHE 38 1.000 -8.510 28.492 3.515 -99.200 -91.000 TYR 51 0.840 -10.616 35.421 7.828 -99.200 -91.000 HIS 53 0.900 -6.574 33.459 10.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1sC1 HIS 5 HA 0.01 0.06 0.15 -0.75 4.63 4.11 1u1sC1 HIS 5 HB2 0.00 0.08 0.10 -0.04 3.26 3.40 1u1sC1 HIS 5 HB3 0.00 -0.12 0.12 -0.04 3.20 3.16 1u1sC1 HIS 5 HD2 0.00 0.03 0.05 -0.04 6.97 7.01 1u1sC1 HIS 5 HE1 0.00 0.05 0.04 -0.04 7.75 7.80 1u1sC1 SER 6 H 0.04 0.15 0.11 -0.55 8.46 8.21 1u1sC1 SER 6 HA -0.05 0.11 0.35 -0.75 4.49 4.15 1u1sC1 SER 6 HB2 0.01 0.04 0.12 -0.04 3.95 4.09 1u1sC1 SER 6 HB3 -0.05 0.00 0.13 -0.04 3.93 3.97 1u1sC1 LEU 7 H 0.09 -0.05 -0.38 -0.55 8.37 7.48 1u1sC1 LEU 7 HA 0.04 0.26 1.01 -0.75 4.35 4.91 1u1sC1 LEU 7 HB2 0.02 0.02 -0.03 -0.04 1.64 1.61 1u1sC1 LEU 7 HB3 0.01 -0.06 0.07 -0.04 1.64 1.63 1u1sC1 LEU 7 HG -0.08 0.01 -0.30 -0.04 1.64 1.23 1u1sC1 LEU 7 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 1u1sC1 LEU 7 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1u1sC1 GLN 8 H 0.04 0.04 0.01 -0.55 8.47 8.01 1u1sC1 GLN 8 HA -0.00 0.05 0.34 -0.75 4.36 3.99 1u1sC1 GLN 8 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 1u1sC1 GLN 8 HB3 0.04 0.19 0.11 -0.04 2.02 2.32 1u1sC1 GLN 8 HG2 -0.04 -0.00 -0.31 -0.04 2.40 2.01 1u1sC1 GLN 8 HG3 -0.04 -0.03 -0.00 -0.04 2.39 2.28 1u1sC1 GLN 8 HE21 0.02 0.01 -0.00 -0.04 6.97 6.96 1u1sC1 GLN 8 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1u1sC1 ASP 9 H 0.07 0.44 -0.11 -0.55 8.40 8.24 1u1sC1 ASP 9 HA 0.12 0.02 0.39 -0.75 4.63 4.41 1u1sC1 ASP 9 HB2 0.07 0.18 0.08 -0.04 2.71 3.00 1u1sC1 ASP 9 HB3 0.16 -0.06 -0.06 -0.04 2.70 2.70 1u1sC1 PRO 10 HA 0.06 0.02 0.42 -0.51 4.44 4.42 1u1sC1 PRO 10 HB2 0.05 0.02 -0.01 -0.04 2.28 2.29 1u1sC1 PRO 10 HB3 0.04 -0.00 0.08 -0.04 2.02 2.09 1u1sC1 PRO 10 HG2 0.08 0.16 0.05 -0.04 2.03 2.28 1u1sC1 PRO 10 HG3 0.04 0.25 0.07 -0.04 2.03 2.35 1u1sC1 PRO 10 HD2 0.06 -0.05 -0.51 -0.04 3.68 3.13 1u1sC1 PRO 10 HD3 0.04 0.09 -0.02 -0.04 3.65 3.73 1u1sC1 TYR 11 H 0.14 0.53 -0.38 -0.55 8.29 8.04 1u1sC1 TYR 11 HA -0.03 0.02 0.40 -0.75 4.56 4.19 1u1sC1 TYR 11 HB2 -0.03 0.12 0.08 -0.04 3.06 3.19 1u1sC1 TYR 11 HB3 -0.07 0.07 0.13 -0.04 2.98 3.06 1u1sC1 TYR 11 HD2 -0.05 -0.00 -0.09 -0.04 7.15 6.97 1u1sC1 TYR 11 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1u1sC1 LEU 12 H -0.04 0.68 0.03 -0.55 8.37 8.50 1u1sC1 LEU 12 HA -0.21 0.02 0.43 -0.75 4.35 3.84 1u1sC1 LEU 12 HB2 -0.95 0.10 0.11 -0.04 1.64 0.86 1u1sC1 LEU 12 HB3 -1.05 -0.07 -0.04 -0.04 1.64 0.44 1u1sC1 LEU 12 HG -0.15 0.13 0.06 -0.04 1.64 1.65 1u1sC1 LEU 12 HD13 -0.45 -0.02 -0.09 -0.04 0.93 0.33 1u1sC1 LEU 12 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.66 1u1sC1 ASN 13 H -0.01 0.76 -0.14 -0.55 8.53 8.58 1u1sC1 ASN 13 HA 0.25 0.02 0.44 -0.75 4.76 4.72 1u1sC1 ASN 13 HB2 0.27 0.14 0.06 -0.04 2.88 3.32 1u1sC1 ASN 13 HB3 0.09 0.03 0.02 -0.04 2.79 2.89 1u1sC1 ASN 13 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 1u1sC1 ASN 13 HD22 0.05 0.01 -0.06 -0.04 7.74 7.71 1u1sC1 THR 14 H -0.05 0.59 -0.23 -0.55 8.28 8.04 1u1sC1 THR 14 HA -0.03 0.00 0.47 -0.75 4.39 4.08 1u1sC1 THR 14 HB -0.16 0.14 0.16 -0.04 4.32 4.42 1u1sC1 THR 14 HG23 -0.07 -0.03 -0.05 -0.04 1.22 1.02 1u1sC1 LEU 15 H -0.18 0.47 -0.18 -0.55 8.37 7.93 1u1sC1 LEU 15 HA -0.12 -0.00 0.39 -0.75 4.35 3.86 1u1sC1 LEU 15 HB2 -0.16 0.11 0.16 -0.04 1.64 1.71 1u1sC1 LEU 15 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.47 1u1sC1 LEU 15 HG -0.51 0.21 0.07 -0.04 1.64 1.37 1u1sC1 LEU 15 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.58 1u1sC1 LEU 15 HD23 -0.21 -0.01 -0.03 -0.04 0.89 0.61 1u1sC1 ARG 16 H -0.03 0.44 -0.29 -0.55 8.46 8.03 1u1sC1 ARG 16 HA 0.01 0.16 0.48 -0.75 4.34 4.24 1u1sC1 ARG 16 HB2 0.13 -0.04 0.02 -0.04 1.90 1.97 1u1sC1 ARG 16 HB3 0.11 0.03 0.20 -0.04 1.80 2.09 1u1sC1 ARG 16 HG2 0.05 -0.02 -0.23 -0.04 1.67 1.42 1u1sC1 ARG 16 HG3 0.07 0.19 -0.17 -0.04 1.67 1.72 1u1sC1 ARG 16 HD2 0.06 0.14 -0.01 -0.04 3.22 3.36 1u1sC1 ARG 16 HD3 0.25 -0.15 -0.15 -0.04 3.22 3.13 1u1sC1 LYS 17 H 0.02 0.71 0.06 -0.55 8.42 8.65 1u1sC1 LYS 17 HA 0.01 0.02 0.44 -0.75 4.32 4.03 1u1sC1 LYS 17 HB2 -0.00 0.05 0.20 -0.04 1.87 2.07 1u1sC1 LYS 17 HB3 -0.00 -0.06 0.02 -0.04 1.79 1.71 1u1sC1 LYS 17 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 1u1sC1 LYS 17 HG3 0.03 0.09 0.12 -0.04 1.46 1.66 1u1sC1 LYS 17 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1u1sC1 LYS 17 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1u1sC1 LYS 17 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 1u1sC1 LYS 17 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1u1sC1 GLU 18 H -0.03 0.59 -0.20 -0.55 8.60 8.42 1u1sC1 GLU 18 HA -0.02 0.08 0.61 -0.75 4.29 4.21 1u1sC1 GLU 18 HB2 -0.05 0.11 0.09 -0.04 2.09 2.20 1u1sC1 GLU 18 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.99 1u1sC1 GLU 18 HG2 -0.03 0.00 0.04 -0.04 2.34 2.32 1u1sC1 GLU 18 HG3 -0.03 -0.10 0.03 -0.04 2.34 2.20 1u1sC1 ARG 19 H -0.02 0.36 -0.61 -0.55 8.46 7.64 1u1sC1 ARG 19 HA -0.01 0.07 0.32 -0.75 4.34 3.96 1u1sC1 ARG 19 HB2 -0.01 0.05 -0.02 -0.04 1.90 1.88 1u1sC1 ARG 19 HB3 -0.01 -0.11 0.14 -0.04 1.80 1.78 1u1sC1 ARG 19 HG2 -0.00 0.25 0.02 -0.04 1.67 1.89 1u1sC1 ARG 19 HG3 -0.01 0.03 -0.18 -0.04 1.67 1.47 1u1sC1 ARG 19 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.15 1u1sC1 ARG 19 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 1u1sC1 VAL 20 H -0.04 0.29 -0.15 -0.55 8.24 7.79 1u1sC1 VAL 20 HA -0.02 0.15 0.53 -0.75 4.13 4.03 1u1sC1 VAL 20 HB -0.07 -0.09 0.09 -0.04 2.12 2.02 1u1sC1 VAL 20 HG13 -0.03 0.05 -0.07 -0.04 0.97 0.87 1u1sC1 VAL 20 HG23 -0.05 -0.00 -0.06 -0.04 0.95 0.79 1u1sC1 PRO 21 HA -0.02 0.17 0.51 -0.51 4.44 4.59 1u1sC1 PRO 21 HB2 -0.01 -0.06 0.13 -0.04 2.28 2.30 1u1sC1 PRO 21 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1u1sC1 PRO 21 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1u1sC1 PRO 21 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1u1sC1 PRO 21 HD2 -0.01 -0.00 0.25 -0.04 3.68 3.88 1u1sC1 PRO 21 HD3 -0.02 0.35 0.37 -0.04 3.65 4.31 1u1sC1 VAL 22 H -0.02 0.71 0.47 -0.55 8.24 8.85 1u1sC1 VAL 22 HA -0.00 0.20 1.04 -0.75 4.13 4.62 1u1sC1 VAL 22 HB 0.01 -0.05 -0.17 -0.04 2.12 1.86 1u1sC1 VAL 22 HG13 -0.03 0.06 -0.21 -0.04 0.97 0.76 1u1sC1 VAL 22 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 1u1sC1 SER 23 H 0.02 0.63 0.22 -0.55 8.46 8.78 1u1sC1 SER 23 HA -0.12 0.29 1.03 -0.75 4.49 4.94 1u1sC1 SER 23 HB2 0.07 0.06 0.19 -0.04 3.95 4.22 1u1sC1 SER 23 HB3 -0.32 -0.04 -0.02 -0.04 3.93 3.52 1u1sC1 ILE 24 H -0.14 0.72 0.21 -0.55 8.25 8.49 1u1sC1 ILE 24 HA 0.01 0.23 1.08 -0.75 4.18 4.75 1u1sC1 ILE 24 HB -0.05 -0.07 0.05 -0.04 1.89 1.78 1u1sC1 ILE 24 HG12 -0.01 -0.03 -0.16 -0.04 1.49 1.24 1u1sC1 ILE 24 HG13 0.00 0.03 -0.13 -0.04 1.21 1.07 1u1sC1 ILE 24 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.65 1u1sC1 ILE 24 HD13 -0.03 -0.04 -0.42 -0.04 0.88 0.36 1u1sC1 TYR 25 H 0.20 0.69 0.32 -0.55 8.29 8.96 1u1sC1 TYR 25 HA 0.01 0.24 1.00 -0.75 4.56 5.05 1u1sC1 TYR 25 HB2 0.01 -0.13 0.19 -0.04 3.06 3.08 1u1sC1 TYR 25 HB3 0.01 0.10 0.00 -0.04 2.98 3.05 1u1sC1 TYR 25 HD2 0.01 0.08 -0.11 -0.04 7.15 7.09 1u1sC1 TYR 25 HE2 0.01 0.02 -0.06 -0.04 6.85 6.77 1u1sC1 LEU 26 H 0.07 0.73 0.27 -0.55 8.37 8.90 1u1sC1 LEU 26 HA 0.07 0.19 0.86 -0.75 4.35 4.71 1u1sC1 LEU 26 HB2 0.05 -0.18 0.12 -0.04 1.64 1.59 1u1sC1 LEU 26 HB3 0.05 0.03 0.19 -0.04 1.64 1.87 1u1sC1 LEU 26 HG 0.01 0.14 -0.06 -0.04 1.64 1.69 1u1sC1 LEU 26 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 1u1sC1 LEU 26 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.64 1u1sC1 VAL 27 H 0.07 0.71 0.25 -0.55 8.24 8.72 1u1sC1 VAL 27 HA 0.05 0.08 0.33 -0.75 4.13 3.85 1u1sC1 VAL 27 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 1u1sC1 VAL 27 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 1u1sC1 VAL 27 HG23 0.06 0.05 0.07 -0.04 0.95 1.09 1u1sC1 ASN 28 H 0.05 0.03 -0.26 -0.55 8.53 7.80 1u1sC1 ASN 28 HA 0.03 0.18 0.58 -0.75 4.76 4.80 1u1sC1 ASN 28 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 1u1sC1 ASN 28 HB3 0.03 0.02 0.07 -0.04 2.79 2.87 1u1sC1 ASN 28 HD21 0.04 0.01 0.02 -0.04 7.03 7.05 1u1sC1 ASN 28 HD22 0.04 0.04 0.02 -0.04 7.74 7.79 1u1sC1 GLY 29 H 0.06 0.43 -0.37 -0.55 8.43 8.01 1u1sC1 GLY 29 HA2 0.08 0.05 0.26 -0.51 4.01 3.90 1u1sC1 GLY 29 HA3 0.05 0.19 0.84 -0.51 4.01 4.58 1u1sC1 ILE 30 H 0.05 -0.02 -0.18 -0.55 8.25 7.54 1u1sC1 ILE 30 HA 0.03 0.09 0.43 -0.75 4.18 3.97 1u1sC1 ILE 30 HB 0.02 -0.10 0.07 -0.04 1.89 1.84 1u1sC1 ILE 30 HG12 0.02 0.01 -0.01 -0.04 1.49 1.46 1u1sC1 ILE 30 HG13 0.01 0.05 0.01 -0.04 1.21 1.25 1u1sC1 ILE 30 HG23 -0.01 0.00 -0.23 -0.04 0.93 0.65 1u1sC1 ILE 30 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.73 1u1sC1 LYS 31 H -0.03 0.16 0.21 -0.55 8.42 8.21 1u1sC1 LYS 31 HA -0.29 0.21 1.02 -0.75 4.32 4.51 1u1sC1 LYS 31 HB2 -0.16 0.05 0.02 -0.04 1.87 1.73 1u1sC1 LYS 31 HB3 -0.09 -0.05 0.14 -0.04 1.79 1.75 1u1sC1 LYS 31 HG2 -0.34 0.11 -0.40 -0.04 1.46 0.80 1u1sC1 LYS 31 HG3 -0.95 -0.01 -0.11 -0.04 1.46 0.35 1u1sC1 LYS 31 HD2 -0.09 -0.04 -0.09 -0.04 1.69 1.44 1u1sC1 LYS 31 HD3 -0.14 0.01 -0.15 -0.04 1.68 1.36 1u1sC1 LYS 31 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1u1sC1 LYS 31 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.98 1u1sC1 LEU 32 H -0.21 0.85 0.34 -0.55 8.37 8.81 1u1sC1 LEU 32 HA -0.07 0.14 0.91 -0.75 4.35 4.58 1u1sC1 LEU 32 HB2 -0.07 -0.03 0.08 -0.04 1.64 1.58 1u1sC1 LEU 32 HB3 -0.05 0.02 0.01 -0.04 1.64 1.58 1u1sC1 LEU 32 HG -0.04 0.02 -0.18 -0.04 1.64 1.39 1u1sC1 LEU 32 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.75 1u1sC1 LEU 32 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.72 1u1sC1 GLN 33 H -0.05 0.22 0.21 -0.55 8.47 8.30 1u1sC1 GLN 33 HA -0.07 0.38 1.11 -0.75 4.36 5.02 1u1sC1 GLN 33 HB2 -0.04 -0.06 0.06 -0.04 2.15 2.06 1u1sC1 GLN 33 HB3 -0.04 0.04 0.05 -0.04 2.02 2.04 1u1sC1 GLN 33 HG2 -0.09 0.09 -0.07 -0.04 2.40 2.29 1u1sC1 GLN 33 HG3 -0.08 -0.05 -0.31 -0.04 2.39 1.90 1u1sC1 GLN 33 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1u1sC1 GLN 33 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.53 1u1sC1 GLY 34 H -0.03 0.57 0.35 -0.55 8.43 8.77 1u1sC1 GLY 34 HA2 -0.02 0.03 0.34 -0.51 4.01 3.86 1u1sC1 GLY 34 HA3 -0.02 0.11 0.58 -0.51 4.01 4.17 1u1sC1 GLN 35 H -0.01 0.44 0.28 -0.55 8.47 8.63 1u1sC1 GLN 35 HA -0.02 0.24 0.88 -0.75 4.36 4.72 1u1sC1 GLN 35 HB2 -0.01 -0.04 0.02 -0.04 2.15 2.09 1u1sC1 GLN 35 HB3 -0.01 0.11 -0.07 -0.04 2.02 2.00 1u1sC1 GLN 35 HG2 -0.01 0.13 -0.42 -0.04 2.40 2.05 1u1sC1 GLN 35 HG3 -0.01 -0.18 -0.41 -0.04 2.39 1.74 1u1sC1 GLN 35 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1u1sC1 GLN 35 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.55 1u1sC1 ILE 36 H -0.01 0.27 0.04 -0.55 8.25 8.00 1u1sC1 ILE 36 HA 0.01 0.10 0.68 -0.75 4.18 4.22 1u1sC1 ILE 36 HB -0.01 0.05 0.01 -0.04 1.89 1.90 1u1sC1 ILE 36 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.38 1u1sC1 ILE 36 HG13 -0.07 -0.00 -0.07 -0.04 1.21 1.03 1u1sC1 ILE 36 HG23 0.06 0.00 -0.21 -0.04 0.93 0.74 1u1sC1 ILE 36 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.58 1u1sC1 GLU 37 H 0.03 0.59 0.44 -0.55 8.60 9.11 1u1sC1 GLU 37 HA 0.02 0.15 0.62 -0.75 4.29 4.33 1u1sC1 GLU 37 HB2 0.01 -0.03 0.04 -0.04 2.09 2.07 1u1sC1 GLU 37 HB3 0.01 -0.01 0.10 -0.04 1.99 2.06 1u1sC1 GLU 37 HG2 0.00 -0.07 -0.08 -0.04 2.34 2.16 1u1sC1 GLU 37 HG3 0.01 -0.01 -0.31 -0.04 2.34 1.99 1u1sC1 SER 38 H 0.08 0.30 0.29 -0.55 8.46 8.57 1u1sC1 SER 38 HA 0.10 0.16 0.41 -0.75 4.49 4.40 1u1sC1 SER 38 HB2 -0.07 -0.03 0.11 -0.04 3.95 3.92 1u1sC1 SER 38 HB3 -0.01 0.22 -0.04 -0.04 3.93 4.05 1u1sC1 PHE 39 H -0.28 0.36 0.21 -0.55 8.34 8.08 1u1sC1 PHE 39 HA -0.03 0.05 0.61 -0.75 4.62 4.50 1u1sC1 PHE 39 HB2 -0.02 0.17 0.18 -0.04 3.15 3.44 1u1sC1 PHE 39 HB3 -0.01 0.02 -0.04 -0.04 3.06 2.98 1u1sC1 PHE 39 HD2 -0.01 0.05 -0.29 -0.04 7.28 6.98 1u1sC1 PHE 39 HE2 -0.01 0.01 -0.16 -0.04 7.38 7.18 1u1sC1 PHE 39 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 1u1sC1 ASP 40 H 0.09 0.41 0.25 -0.55 8.40 8.60 1u1sC1 ASP 40 HA -0.15 0.26 0.81 -0.75 4.63 4.79 1u1sC1 ASP 40 HB2 -0.04 -0.07 0.24 -0.04 2.71 2.80 1u1sC1 ASP 40 HB3 -0.06 0.10 -0.01 -0.04 2.70 2.69 1u1sC1 GLN 41 H -0.10 0.15 0.17 -0.55 8.47 8.14 1u1sC1 GLN 41 HA -0.14 0.16 0.43 -0.75 4.36 4.06 1u1sC1 GLN 41 HB2 -0.24 0.02 0.14 -0.04 2.15 2.03 1u1sC1 GLN 41 HB3 -0.60 -0.04 0.12 -0.04 2.02 1.46 1u1sC1 GLN 41 HG2 -1.13 0.01 -0.08 -0.04 2.40 1.16 1u1sC1 GLN 41 HG3 -0.33 0.04 0.09 -0.04 2.39 2.15 1u1sC1 GLN 41 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 1u1sC1 GLN 41 HE22 -0.19 0.02 0.01 -0.04 7.69 7.49 1u1sC1 PHE 42 H 0.04 -0.07 -0.16 -0.55 8.34 7.59 1u1sC1 PHE 42 HA 0.08 0.32 1.13 -0.75 4.62 5.40 1u1sC1 PHE 42 HB2 0.08 -0.01 0.01 -0.04 3.15 3.19 1u1sC1 PHE 42 HB3 0.18 -0.03 0.07 -0.04 3.06 3.25 1u1sC1 PHE 42 HD2 0.10 -0.01 -0.00 -0.04 7.28 7.32 1u1sC1 PHE 42 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 1u1sC1 PHE 42 HZ 0.05 0.02 -0.02 -0.04 7.32 7.33 1u1sC1 VAL 43 H 0.09 -0.01 0.03 -0.55 8.24 7.79 1u1sC1 VAL 43 HA -0.04 0.23 1.16 -0.75 4.13 4.72 1u1sC1 VAL 43 HB -0.22 0.08 -0.06 -0.04 2.12 1.88 1u1sC1 VAL 43 HG13 -0.38 -0.02 -0.28 -0.04 0.97 0.25 1u1sC1 VAL 43 HG23 -0.04 -0.03 -0.19 -0.04 0.95 0.65 1u1sC1 ILE 44 H -0.05 0.69 0.33 -0.55 8.25 8.66 1u1sC1 ILE 44 HA 0.11 0.20 1.03 -0.75 4.18 4.76 1u1sC1 ILE 44 HB -0.01 -0.03 0.05 -0.04 1.89 1.86 1u1sC1 ILE 44 HG12 0.03 0.06 -0.06 -0.04 1.49 1.49 1u1sC1 ILE 44 HG13 0.03 -0.10 -0.40 -0.04 1.21 0.70 1u1sC1 ILE 44 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 1u1sC1 ILE 44 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 1u1sC1 LEU 45 H 0.06 0.70 0.28 -0.55 8.37 8.86 1u1sC1 LEU 45 HA -0.02 0.24 0.90 -0.75 4.35 4.72 1u1sC1 LEU 45 HB2 0.02 0.00 0.13 -0.04 1.64 1.75 1u1sC1 LEU 45 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1u1sC1 LEU 45 HG -0.02 -0.06 -0.18 -0.04 1.64 1.34 1u1sC1 LEU 45 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.76 1u1sC1 LEU 45 HD23 -0.02 0.04 -0.27 -0.04 0.89 0.60 1u1sC1 LEU 46 H -0.01 0.66 0.32 -0.55 8.37 8.80 1u1sC1 LEU 46 HA -0.00 0.23 0.77 -0.75 4.35 4.59 1u1sC1 LEU 46 HB2 -0.02 -0.02 -0.10 -0.04 1.64 1.46 1u1sC1 LEU 46 HB3 -0.02 -0.03 0.12 -0.04 1.64 1.68 1u1sC1 LEU 46 HG -0.02 0.08 -0.31 -0.04 1.64 1.34 1u1sC1 LEU 46 HD13 -0.02 0.04 -0.46 -0.04 0.93 0.45 1u1sC1 LEU 46 HD23 -0.03 -0.02 -0.30 -0.04 0.89 0.49 1u1sC1 LYS 47 H -0.00 0.73 0.34 -0.55 8.42 8.93 1u1sC1 LYS 47 HA -0.01 0.02 0.75 -0.75 4.32 4.32 1u1sC1 LYS 47 HB2 -0.00 0.06 -0.01 -0.04 1.87 1.87 1u1sC1 LYS 47 HB3 -0.00 -0.07 -0.03 -0.04 1.79 1.64 1u1sC1 LYS 47 HG2 0.00 0.06 -0.06 -0.04 1.46 1.42 1u1sC1 LYS 47 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 1u1sC1 LYS 47 HD2 -0.00 0.02 -0.09 -0.04 1.69 1.57 1u1sC1 LYS 47 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.56 1u1sC1 LYS 47 HE2 0.00 0.05 -0.20 -0.04 2.99 2.80 1u1sC1 LYS 47 HE3 -0.00 0.01 -0.08 -0.04 2.99 2.88 1u1sC1 ASN 48 H -0.01 0.11 -0.26 -0.55 8.53 7.82 1u1sC1 ASN 48 HA -0.01 0.11 0.30 -0.75 4.76 4.42 1u1sC1 ASN 48 HB2 -0.01 0.09 -0.18 -0.04 2.88 2.74 1u1sC1 ASN 48 HB3 -0.01 -0.38 0.25 -0.04 2.79 2.60 1u1sC1 ASN 48 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1u1sC1 ASN 48 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.72 1u1sC1 THR 49 H -0.01 0.15 0.12 -0.55 8.28 8.00 1u1sC1 THR 49 HA -0.00 0.11 0.57 -0.75 4.39 4.31 1u1sC1 THR 49 HB -0.00 0.02 0.10 -0.04 4.32 4.40 1u1sC1 THR 49 HG23 -0.00 0.01 0.07 -0.04 1.22 1.25 1u1sC1 VAL 50 H -0.01 0.23 0.07 -0.55 8.24 7.98 1u1sC1 VAL 50 HA -0.00 0.16 0.77 -0.75 4.13 4.30 1u1sC1 VAL 50 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 1u1sC1 VAL 50 HG13 -0.00 0.08 0.00 -0.04 0.97 1.01 1u1sC1 VAL 50 HG23 -0.00 -0.01 -0.14 -0.04 0.95 0.76 1u1sC1 SER 51 H -0.00 0.11 0.09 -0.55 8.46 8.12 1u1sC1 SER 51 HA -0.01 0.26 0.76 -0.75 4.49 4.75 1u1sC1 SER 51 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.90 1u1sC1 SER 51 HB3 -0.01 -0.02 -0.10 -0.04 3.93 3.76 1u1sC1 GLN 52 H -0.01 0.51 0.32 -0.55 8.47 8.74 1u1sC1 GLN 52 HA -0.01 0.13 0.75 -0.75 4.36 4.47 1u1sC1 GLN 52 HB2 -0.01 -0.00 0.04 -0.04 2.15 2.14 1u1sC1 GLN 52 HB3 -0.01 0.09 -0.18 -0.04 2.02 1.89 1u1sC1 GLN 52 HG2 -0.01 0.08 0.08 -0.04 2.40 2.50 1u1sC1 GLN 52 HG3 -0.02 -0.06 -0.23 -0.04 2.39 2.05 1u1sC1 GLN 52 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 1u1sC1 GLN 52 HE22 -0.00 0.01 -0.13 -0.04 7.69 7.52 1u1sC1 MET 53 H -0.03 0.19 0.12 -0.55 8.47 8.20 1u1sC1 MET 53 HA -0.07 0.17 0.81 -0.75 4.52 4.68 1u1sC1 MET 53 HB2 -0.06 -0.00 -0.00 -0.04 2.15 2.04 1u1sC1 MET 53 HB3 -0.09 0.01 0.11 -0.04 2.03 2.02 1u1sC1 MET 53 HG2 -0.35 0.00 -0.31 -0.04 2.63 1.93 1u1sC1 MET 53 HG3 -0.14 -0.02 -0.15 -0.04 2.56 2.22 1u1sC1 MET 53 HE3 -0.21 0.00 -0.08 -0.04 2.10 1.76 1u1sC1 VAL 54 H -0.08 0.80 0.36 -0.55 8.24 8.77 1u1sC1 VAL 54 HA -0.03 0.14 0.85 -0.75 4.13 4.33 1u1sC1 VAL 54 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 1u1sC1 VAL 54 HG13 0.00 0.03 -0.18 -0.04 0.97 0.78 1u1sC1 VAL 54 HG23 -0.02 0.04 -0.15 -0.04 0.95 0.78 1u1sC1 TYR 55 H 0.06 0.17 0.12 -0.55 8.29 8.10 1u1sC1 TYR 55 HA -0.11 0.17 0.75 -0.75 4.56 4.62 1u1sC1 TYR 55 HB2 -0.38 0.00 0.17 -0.04 3.06 2.81 1u1sC1 TYR 55 HB3 -1.25 -0.06 0.04 -0.04 2.98 1.67 1u1sC1 TYR 55 HD2 -0.04 0.03 0.03 -0.04 7.15 7.12 1u1sC1 TYR 55 HE2 0.02 0.01 -0.04 -0.04 6.85 6.79 1u1sC1 LYS 56 H 0.03 0.71 0.33 -0.55 8.42 8.94 1u1sC1 LYS 56 HA 0.02 0.05 0.32 -0.75 4.32 3.95 1u1sC1 LYS 56 HB2 0.12 0.03 0.12 -0.04 1.87 2.10 1u1sC1 LYS 56 HB3 0.07 0.04 -0.03 -0.04 1.79 1.83 1u1sC1 LYS 56 HG2 0.03 -0.01 -0.12 -0.04 1.46 1.31 1u1sC1 LYS 56 HG3 0.05 -0.06 -0.32 -0.04 1.46 1.08 1u1sC1 LYS 56 HD2 0.06 0.11 -0.18 -0.04 1.69 1.64 1u1sC1 LYS 56 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.59 1u1sC1 LYS 56 HE2 0.03 -0.07 -0.15 -0.04 2.99 2.76 1u1sC1 LYS 56 HE3 0.11 0.01 -0.26 -0.04 2.99 2.81 1u1sC1 HIS 57 H -0.03 0.09 -0.18 -0.55 8.41 7.74 1u1sC1 HIS 57 HA 0.08 0.14 0.37 -0.75 4.63 4.46 1u1sC1 HIS 57 HB2 0.05 0.04 0.11 -0.04 3.26 3.41 1u1sC1 HIS 57 HB3 0.11 -0.00 0.10 -0.04 3.20 3.36 1u1sC1 HIS 57 HD2 0.06 0.01 0.03 -0.04 6.97 7.03 1u1sC1 HIS 57 HE1 -0.18 0.00 -0.03 -0.04 7.75 7.50 1u1sC1 ALA 58 H -0.03 0.44 -0.59 -0.55 8.40 7.68 1u1sC1 ALA 58 HA 0.16 0.14 0.76 -0.75 4.34 4.65 1u1sC1 ALA 58 HB3 0.11 -0.01 0.09 -0.04 1.41 1.56 1u1sC1 ILE 59 H 0.06 0.57 -0.14 -0.55 8.25 8.19 1u1sC1 ILE 59 HA 0.06 0.04 0.71 -0.75 4.18 4.23 1u1sC1 ILE 59 HB 0.04 0.12 0.05 -0.04 1.89 2.07 1u1sC1 ILE 59 HG12 0.02 0.06 -0.09 -0.04 1.49 1.44 1u1sC1 ILE 59 HG13 0.02 -0.05 -0.16 -0.04 1.21 0.98 1u1sC1 ILE 59 HG23 0.04 -0.00 -0.33 -0.04 0.93 0.60 1u1sC1 ILE 59 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.56 1u1sC1 SER 60 H 0.08 0.75 0.35 -0.55 8.46 9.10 1u1sC1 SER 60 HA 0.04 0.14 0.75 -0.75 4.49 4.66 1u1sC1 SER 60 HB2 0.09 0.06 -0.08 -0.04 3.95 3.98 1u1sC1 SER 60 HB3 0.03 -0.03 -0.07 -0.04 3.93 3.82 1u1sC1 THR 61 H 0.12 0.30 0.27 -0.55 8.28 8.42 1u1sC1 THR 61 HA 0.03 0.23 0.94 -0.75 4.39 4.84 1u1sC1 THR 61 HB 0.03 0.05 -0.04 -0.04 4.32 4.33 1u1sC1 THR 61 HG23 -0.02 0.00 -0.23 -0.04 1.22 0.93 1u1sC1 VAL 62 H 0.05 0.27 0.13 -0.55 8.24 8.14 1u1sC1 VAL 62 HA 0.09 0.18 0.92 -0.75 4.13 4.56 1u1sC1 VAL 62 HB 0.10 -0.01 0.11 -0.04 2.12 2.28 1u1sC1 VAL 62 HG13 0.09 0.00 -0.20 -0.04 0.97 0.81 1u1sC1 VAL 62 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 1u1sC1 VAL 63 H 0.13 0.73 0.23 -0.55 8.24 8.78 1u1sC1 VAL 63 HA 0.11 0.22 1.00 -0.75 4.13 4.71 1u1sC1 VAL 63 HB 0.22 -0.04 0.17 -0.04 2.12 2.43 1u1sC1 VAL 63 HG13 0.09 0.04 -0.09 -0.04 0.97 0.97 1u1sC1 VAL 63 HG23 0.15 -0.01 -0.19 -0.04 0.95 0.85 1u1sC1 PRO 64 HA 0.01 0.10 0.56 -0.51 4.44 4.60 1u1sC1 PRO 64 HB2 0.01 0.10 -0.04 -0.04 2.28 2.32 1u1sC1 PRO 64 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 1u1sC1 PRO 64 HG2 0.06 0.02 0.03 -0.04 2.03 2.10 1u1sC1 PRO 64 HG3 0.01 -0.00 -0.06 -0.04 2.03 1.94 1u1sC1 PRO 64 HD2 0.12 0.09 0.17 -0.04 3.68 4.02 1u1sC1 PRO 64 HD3 0.18 0.28 0.11 -0.04 3.65 4.18 1u1sC1 SER 65 H 0.00 0.58 0.30 -0.55 8.46 8.80 1u1sC1 SER 65 HA 0.02 0.06 0.51 -0.75 4.49 4.32 1u1sC1 SER 65 HB2 0.01 -0.07 0.09 -0.04 3.95 3.93 1u1sC1 SER 65 HB3 0.00 -0.03 0.05 -0.04 3.93 3.92 1u1sC1 ARG 66 H -0.00 0.14 -0.11 -0.55 8.46 7.94 1u1sC1 ARG 66 HA 0.01 0.17 0.73 -0.75 4.34 4.49 1u1sC1 ARG 66 HB2 -0.00 0.02 0.08 -0.04 1.90 1.95 1u1sC1 ARG 66 HB3 -0.00 -0.02 -0.14 -0.04 1.80 1.60 1u1sC1 ARG 66 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.54 1u1sC1 ARG 66 HG3 -0.02 0.05 -0.21 -0.04 1.67 1.45 1u1sC1 ARG 66 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 1u1sC1 ARG 66 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1u1sC1 PRO 67 HA 0.02 0.01 0.42 -0.51 4.44 4.38 1u1sC1 PRO 67 HB2 0.00 -0.01 0.02 -0.04 2.28 2.26 1u1sC1 PRO 67 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1u1sC1 PRO 67 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1u1sC1 PRO 67 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 1u1sC1 PRO 67 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1u1sC1 PRO 67 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 1u1sC1 VAL 68 H 0.01 0.16 0.21 -0.55 8.24 8.07 1u1sC1 VAL 68 HA -0.03 0.19 0.94 -0.75 4.13 4.47 1u1sC1 VAL 68 HB -0.12 -0.07 0.00 -0.04 2.12 1.89 1u1sC1 VAL 68 HG13 -0.10 0.07 -0.15 -0.04 0.97 0.75 1u1sC1 VAL 68 HG23 -0.19 -0.01 -0.02 -0.04 0.95 0.69 1u1sC1 ARG 69 H -0.03 0.11 0.04 -0.55 8.46 8.02 1u1sC1 ARG 69 HA -0.01 0.05 0.19 -0.75 4.34 3.81 1u1sC1 ARG 69 HB2 -0.01 -0.02 -0.17 -0.04 1.90 1.66 1u1sC1 ARG 69 HB3 0.03 0.26 0.18 -0.04 1.80 2.23 1u1sC1 ARG 69 HG2 0.04 -0.00 0.01 -0.04 1.67 1.68 1u1sC1 ARG 69 HG3 0.02 -0.00 0.06 -0.04 1.67 1.70 1u1sC1 ARG 69 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1u1sC1 ARG 69 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19