============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 -9.576 47.025 -4.322 -99.200 -91.000 TYR 8 0.840 -13.065 41.832 -23.044 -99.200 -91.000 PHE 10 1.000 -4.863 49.640 -22.364 -99.200 -91.000 TRP 35 1.040 -9.015 55.697 -22.263 -99.200 -91.000 TRP6 35 1.020 -7.077 54.460 -22.853 -99.200 -91.000 TRP 36 1.040 -13.124 54.436 -14.990 -99.200 -91.000 TRP6 36 1.020 -14.256 52.562 -14.075 -99.200 -91.000 PHE 47 1.000 -5.552 58.617 -16.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i0cB1 LYS 6 HA -0.15 -0.04 0.22 -0.75 4.32 3.59 1i0cB1 LYS 6 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.80 1i0cB1 LYS 6 HB3 -0.39 0.00 -0.05 -0.04 1.79 1.31 1i0cB1 LYS 6 HG2 -0.10 0.01 0.03 -0.04 1.46 1.36 1i0cB1 LYS 6 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.40 1i0cB1 LYS 6 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 1i0cB1 LYS 6 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1i0cB1 LYS 6 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1i0cB1 LYS 6 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1i0cB1 LYS 7 H -0.33 0.19 0.20 -0.55 8.42 7.92 1i0cB1 LYS 7 HA -0.08 0.20 0.94 -0.75 4.32 4.62 1i0cB1 LYS 7 HB2 -0.20 -0.01 0.11 -0.04 1.87 1.73 1i0cB1 LYS 7 HB3 -0.12 -0.00 0.09 -0.04 1.79 1.72 1i0cB1 LYS 7 HG2 -0.07 0.07 -0.04 -0.04 1.46 1.38 1i0cB1 LYS 7 HG3 -0.12 -0.01 -0.36 -0.04 1.46 0.93 1i0cB1 LYS 7 HD2 -0.15 -0.01 -0.04 -0.04 1.69 1.46 1i0cB1 LYS 7 HD3 -0.14 -0.03 -0.02 -0.04 1.68 1.45 1i0cB1 LYS 7 HE2 -0.09 -0.04 -0.02 -0.04 2.99 2.80 1i0cB1 LYS 7 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1i0cB1 TYR 8 H 0.11 0.28 0.28 -0.55 8.29 8.41 1i0cB1 TYR 8 HA 0.00 0.28 1.30 -0.75 4.56 5.39 1i0cB1 TYR 8 HB2 0.00 -0.03 0.02 -0.04 3.06 3.02 1i0cB1 TYR 8 HB3 0.01 0.04 0.07 -0.04 2.98 3.05 1i0cB1 TYR 8 HD2 -0.00 0.01 -0.33 -0.04 7.15 6.79 1i0cB1 TYR 8 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.67 1i0cB1 ALA 9 H 0.18 0.64 0.43 -0.55 8.40 9.11 1i0cB1 ALA 9 HA 0.13 0.13 0.99 -0.75 4.34 4.84 1i0cB1 ALA 9 HB3 0.24 -0.02 -0.13 -0.04 1.41 1.47 1i0cB1 LYS 10 H 0.05 0.64 0.35 -0.55 8.42 8.91 1i0cB1 LYS 10 HA 0.03 0.35 1.12 -0.75 4.32 5.06 1i0cB1 LYS 10 HB2 0.01 -0.03 -0.05 -0.04 1.87 1.76 1i0cB1 LYS 10 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1i0cB1 LYS 10 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 1i0cB1 LYS 10 HG3 -0.01 0.22 -0.12 -0.04 1.46 1.51 1i0cB1 LYS 10 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1i0cB1 LYS 10 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1i0cB1 LYS 10 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1i0cB1 LYS 10 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1i0cB1 SER 11 H -0.01 0.54 0.12 -0.55 8.46 8.57 1i0cB1 SER 11 HA -0.07 0.16 0.72 -0.75 4.49 4.55 1i0cB1 SER 11 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.82 1i0cB1 SER 11 HB3 -0.02 -0.06 -0.03 -0.04 3.93 3.78 1i0cB1 LYS 12 H -0.20 0.92 0.42 -0.55 8.42 9.01 1i0cB1 LYS 12 HA -0.30 0.06 0.66 -0.75 4.32 4.00 1i0cB1 LYS 12 HB2 -0.56 0.15 0.15 -0.04 1.87 1.56 1i0cB1 LYS 12 HB3 -1.23 -0.06 0.04 -0.04 1.79 0.50 1i0cB1 LYS 12 HG2 -0.25 -0.04 0.03 -0.04 1.46 1.16 1i0cB1 LYS 12 HG3 -0.19 0.01 -0.06 -0.04 1.46 1.18 1i0cB1 LYS 12 HD2 -0.18 -0.04 -0.01 -0.04 1.69 1.42 1i0cB1 LYS 12 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.47 1i0cB1 LYS 12 HE2 -0.09 -0.01 -0.28 -0.04 2.99 2.57 1i0cB1 LYS 12 HE3 -0.12 0.06 -0.17 -0.04 2.99 2.71 1i0cB1 TYR 13 H -0.13 0.20 0.02 -0.55 8.29 7.82 1i0cB1 TYR 13 HA -0.01 0.18 0.94 -0.75 4.56 4.92 1i0cB1 TYR 13 HB2 -0.02 0.06 -0.04 -0.04 3.06 3.02 1i0cB1 TYR 13 HB3 -0.00 -0.07 0.17 -0.04 2.98 3.03 1i0cB1 TYR 13 HD2 -0.04 -0.02 0.02 -0.04 7.15 7.07 1i0cB1 TYR 13 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.80 1i0cB1 ASP 14 H 0.17 0.12 0.17 -0.55 8.40 8.31 1i0cB1 ASP 14 HA 0.09 0.12 0.56 -0.75 4.63 4.64 1i0cB1 ASP 14 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 1i0cB1 ASP 14 HB3 0.04 0.08 0.14 -0.04 2.70 2.92 1i0cB1 PHE 15 H 0.12 0.71 0.33 -0.55 8.34 8.96 1i0cB1 PHE 15 HA -0.01 0.13 0.61 -0.75 4.62 4.60 1i0cB1 PHE 15 HB2 -0.06 0.08 -0.07 -0.04 3.15 3.05 1i0cB1 PHE 15 HB3 -0.02 -0.05 0.07 -0.04 3.06 3.02 1i0cB1 PHE 15 HD2 -0.02 0.11 0.02 -0.04 7.28 7.35 1i0cB1 PHE 15 HE2 0.17 -0.04 -0.03 -0.04 7.38 7.44 1i0cB1 PHE 15 HZ 0.55 -0.11 -0.02 -0.04 7.32 7.70 1i0cB1 VAL 16 H -0.53 0.20 0.07 -0.55 8.24 7.42 1i0cB1 VAL 16 HA -0.29 0.12 0.98 -0.75 4.13 4.18 1i0cB1 VAL 16 HB -0.21 -0.01 0.09 -0.04 2.12 1.95 1i0cB1 VAL 16 HG13 -0.11 0.05 -0.13 -0.04 0.97 0.74 1i0cB1 VAL 16 HG23 -0.09 -0.01 -0.11 -0.04 0.95 0.71 1i0cB1 ALA 17 H -0.21 0.09 -0.01 -0.55 8.40 7.72 1i0cB1 ALA 17 HA -0.07 -0.01 0.30 -0.75 4.34 3.80 1i0cB1 ALA 17 HB3 0.06 0.03 -0.19 -0.04 1.41 1.27 1i0cB1 ARG 18 H 0.11 0.05 0.20 -0.55 8.46 8.27 1i0cB1 ARG 18 HA -0.00 0.18 0.65 -0.75 4.34 4.41 1i0cB1 ARG 18 HB2 0.08 -0.06 0.05 -0.04 1.90 1.92 1i0cB1 ARG 18 HB3 0.04 0.01 0.09 -0.04 1.80 1.89 1i0cB1 ARG 18 HG2 0.07 0.14 0.05 -0.04 1.67 1.88 1i0cB1 ARG 18 HG3 0.20 -0.03 0.05 -0.04 1.67 1.84 1i0cB1 ARG 18 HD2 0.08 -0.03 0.02 -0.04 3.22 3.25 1i0cB1 ARG 18 HD3 0.03 -0.00 0.04 -0.04 3.22 3.24 1i0cB1 ASN 19 H 0.07 0.15 0.09 -0.55 8.53 8.29 1i0cB1 ASN 19 HA 0.02 0.20 0.48 -0.75 4.76 4.70 1i0cB1 ASN 19 HB2 0.01 -0.02 0.17 -0.04 2.88 3.00 1i0cB1 ASN 19 HB3 0.00 0.18 -0.09 -0.04 2.79 2.84 1i0cB1 ASN 19 HD21 -0.07 0.02 -0.04 -0.04 7.03 6.90 1i0cB1 ASN 19 HD22 -0.02 0.10 -0.11 -0.04 7.74 7.66 1i0cB1 SER 20 H 0.02 0.17 0.13 -0.55 8.46 8.23 1i0cB1 SER 20 HA 0.05 0.13 0.36 -0.75 4.49 4.28 1i0cB1 SER 20 HB2 0.04 0.06 0.11 -0.04 3.95 4.11 1i0cB1 SER 20 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 1i0cB1 SER 21 H 0.05 -0.08 -0.34 -0.55 8.46 7.55 1i0cB1 SER 21 HA 0.11 0.20 0.66 -0.75 4.49 4.71 1i0cB1 SER 21 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 1i0cB1 SER 21 HB3 0.06 0.01 0.04 -0.04 3.93 4.00 1i0cB1 GLU 22 H 0.14 -0.03 -0.01 -0.55 8.60 8.17 1i0cB1 GLU 22 HA 0.43 0.13 0.62 -0.75 4.29 4.71 1i0cB1 GLU 22 HB2 0.30 -0.13 0.12 -0.04 2.09 2.34 1i0cB1 GLU 22 HB3 0.78 0.14 0.15 -0.04 1.99 3.02 1i0cB1 GLU 22 HG2 0.13 0.06 0.01 -0.04 2.34 2.51 1i0cB1 GLU 22 HG3 0.10 -0.10 0.07 -0.04 2.34 2.37 1i0cB1 LEU 23 H 0.47 0.48 0.12 -0.55 8.37 8.89 1i0cB1 LEU 23 HA 0.17 0.18 0.81 -0.75 4.35 4.75 1i0cB1 LEU 23 HB2 0.16 0.06 -0.36 -0.04 1.64 1.46 1i0cB1 LEU 23 HB3 0.19 -0.00 -0.28 -0.04 1.64 1.51 1i0cB1 LEU 23 HG 0.12 0.14 -0.33 -0.04 1.64 1.54 1i0cB1 LEU 23 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.80 1i0cB1 LEU 23 HD23 0.07 -0.05 -0.30 -0.04 0.89 0.57 1i0cB1 SER 24 H 0.10 0.12 0.08 -0.55 8.46 8.22 1i0cB1 SER 24 HA 0.10 0.17 0.58 -0.75 4.49 4.58 1i0cB1 SER 24 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 1i0cB1 SER 24 HB3 0.02 0.07 0.05 -0.04 3.93 4.02 1i0cB1 VAL 25 H 0.13 0.60 0.40 -0.55 8.24 8.82 1i0cB1 VAL 25 HA 0.08 0.12 0.88 -0.75 4.13 4.46 1i0cB1 VAL 25 HB 0.19 -0.03 -0.06 -0.04 2.12 2.18 1i0cB1 VAL 25 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 1i0cB1 VAL 25 HG23 0.11 0.01 -0.39 -0.04 0.95 0.65 1i0cB1 MET 26 H 0.05 0.19 0.16 -0.55 8.47 8.32 1i0cB1 MET 26 HA 0.04 0.06 0.92 -0.75 4.52 4.79 1i0cB1 MET 26 HB2 0.02 -0.01 0.09 -0.04 2.15 2.21 1i0cB1 MET 26 HB3 0.02 0.10 0.01 -0.04 2.03 2.12 1i0cB1 MET 26 HG2 0.03 -0.09 -0.25 -0.04 2.63 2.28 1i0cB1 MET 26 HG3 0.02 0.03 -0.04 -0.04 2.56 2.53 1i0cB1 MET 26 HE3 0.01 0.01 -0.10 -0.04 2.10 1.99 1i0cB1 LYS 27 H 0.03 0.02 -0.08 -0.55 8.42 7.84 1i0cB1 LYS 27 HA -0.03 0.10 -0.11 -0.75 4.32 3.53 1i0cB1 LYS 27 HB2 0.02 -0.11 -0.03 -0.04 1.87 1.71 1i0cB1 LYS 27 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1i0cB1 LYS 27 HG2 -0.04 -0.00 -0.25 -0.04 1.46 1.12 1i0cB1 LYS 27 HG3 -0.11 0.29 -0.08 -0.04 1.46 1.53 1i0cB1 LYS 27 HD2 -0.02 0.09 0.09 -0.04 1.69 1.81 1i0cB1 LYS 27 HD3 0.01 -0.10 0.01 -0.04 1.68 1.55 1i0cB1 LYS 27 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 1i0cB1 LYS 27 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1i0cB1 ASP 28 H -0.06 0.80 0.25 -0.55 8.40 8.84 1i0cB1 ASP 28 HA -0.04 0.05 0.39 -0.75 4.63 4.27 1i0cB1 ASP 28 HB2 -0.02 0.17 -0.09 -0.04 2.71 2.73 1i0cB1 ASP 28 HB3 -0.02 -0.05 0.15 -0.04 2.70 2.73 1i0cB1 ASP 29 H -0.00 0.52 -0.43 -0.55 8.40 7.94 1i0cB1 ASP 29 HA 0.01 0.01 0.47 -0.75 4.63 4.36 1i0cB1 ASP 29 HB2 0.02 0.22 0.17 -0.04 2.71 3.08 1i0cB1 ASP 29 HB3 0.03 0.01 -0.09 -0.04 2.70 2.62 1i0cB1 VAL 30 H 0.02 0.10 0.25 -0.55 8.24 8.05 1i0cB1 VAL 30 HA 0.04 0.28 1.08 -0.75 4.13 4.78 1i0cB1 VAL 30 HB -0.02 0.03 0.04 -0.04 2.12 2.13 1i0cB1 VAL 30 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.93 1i0cB1 VAL 30 HG23 0.01 0.01 -0.05 -0.04 0.95 0.88 1i0cB1 LEU 31 H 0.14 0.68 0.39 -0.55 8.37 9.03 1i0cB1 LEU 31 HA 0.12 0.25 0.96 -0.75 4.35 4.93 1i0cB1 LEU 31 HB2 0.11 -0.09 -0.12 -0.04 1.64 1.50 1i0cB1 LEU 31 HB3 0.08 0.03 -0.10 -0.04 1.64 1.61 1i0cB1 LEU 31 HG 0.06 -0.04 -0.65 -0.04 1.64 0.97 1i0cB1 LEU 31 HD13 0.05 -0.02 -0.27 -0.04 0.93 0.65 1i0cB1 LEU 31 HD23 0.06 0.01 -0.14 -0.04 0.89 0.79 1i0cB1 GLU 32 H 0.07 0.56 0.32 -0.55 8.60 9.00 1i0cB1 GLU 32 HA -0.39 0.28 0.90 -0.75 4.29 4.33 1i0cB1 GLU 32 HB2 -0.06 0.01 0.06 -0.04 2.09 2.06 1i0cB1 GLU 32 HB3 -0.06 -0.07 0.20 -0.04 1.99 2.02 1i0cB1 GLU 32 HG2 -0.24 0.04 -0.34 -0.04 2.34 1.76 1i0cB1 GLU 32 HG3 -0.58 0.03 0.04 -0.04 2.34 1.79 1i0cB1 ILE 33 H -0.24 0.67 0.26 -0.55 8.25 8.39 1i0cB1 ILE 33 HA -0.11 0.06 0.54 -0.75 4.18 3.92 1i0cB1 ILE 33 HB -0.25 0.00 0.06 -0.04 1.89 1.66 1i0cB1 ILE 33 HG12 -0.05 -0.00 -0.19 -0.04 1.49 1.21 1i0cB1 ILE 33 HG13 -0.03 0.01 -0.21 -0.04 1.21 0.94 1i0cB1 ILE 33 HG23 -0.52 -0.01 -0.22 -0.04 0.93 0.14 1i0cB1 ILE 33 HD13 -0.12 -0.01 -0.29 -0.04 0.88 0.41 1i0cB1 LEU 34 H -0.13 0.55 0.38 -0.55 8.37 8.62 1i0cB1 LEU 34 HA -0.13 0.18 0.87 -0.75 4.35 4.51 1i0cB1 LEU 34 HB2 -0.13 -0.03 -0.07 -0.04 1.64 1.38 1i0cB1 LEU 34 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.49 1i0cB1 LEU 34 HG -0.09 0.04 -0.14 -0.04 1.64 1.41 1i0cB1 LEU 34 HD13 -0.06 -0.00 -0.18 -0.04 0.93 0.65 1i0cB1 LEU 34 HD23 -0.09 0.02 -0.19 -0.04 0.89 0.59 1i0cB1 ASP 35 H -0.17 0.45 0.17 -0.55 8.40 8.30 1i0cB1 ASP 35 HA -0.13 0.17 0.71 -0.75 4.63 4.63 1i0cB1 ASP 35 HB2 -0.06 0.10 -0.09 -0.04 2.71 2.62 1i0cB1 ASP 35 HB3 -0.07 -0.11 0.24 -0.04 2.70 2.72 1i0cB1 ASP 36 H -0.30 0.25 -0.00 -0.55 8.40 7.80 1i0cB1 ASP 36 HA -0.94 0.17 0.77 -0.75 4.63 3.88 1i0cB1 ASP 36 HB2 -1.53 0.06 0.12 -0.04 2.71 1.32 1i0cB1 ASP 36 HB3 -1.19 -0.02 -0.04 -0.04 2.70 1.41 1i0cB1 ARG 37 H -0.03 0.04 -0.40 -0.55 8.46 7.52 1i0cB1 ARG 37 HA 0.03 0.15 0.46 -0.75 4.34 4.22 1i0cB1 ARG 37 HB2 0.06 -0.02 0.01 -0.04 1.90 1.91 1i0cB1 ARG 37 HB3 0.05 0.02 0.02 -0.04 1.80 1.85 1i0cB1 ARG 37 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1i0cB1 ARG 37 HG3 -0.04 -0.12 -0.02 -0.04 1.67 1.44 1i0cB1 ARG 37 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1i0cB1 ARG 37 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 1i0cB1 ARG 38 H 0.28 0.11 -0.23 -0.55 8.46 8.07 1i0cB1 ARG 38 HA 0.18 0.26 0.97 -0.75 4.34 5.00 1i0cB1 ARG 38 HB2 0.34 0.21 0.05 -0.04 1.90 2.45 1i0cB1 ARG 38 HB3 0.18 -0.13 0.16 -0.04 1.80 1.97 1i0cB1 ARG 38 HG2 0.11 0.06 -0.14 -0.04 1.67 1.66 1i0cB1 ARG 38 HG3 0.19 -0.13 -0.22 -0.04 1.67 1.47 1i0cB1 ARG 38 HD2 0.28 0.07 -0.01 -0.04 3.22 3.52 1i0cB1 ARG 38 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1i0cB1 GLN 39 H 0.22 0.11 0.12 -0.55 8.47 8.38 1i0cB1 GLN 39 HA 0.11 0.11 0.46 -0.75 4.36 4.29 1i0cB1 GLN 39 HB2 0.15 0.05 0.13 -0.04 2.15 2.44 1i0cB1 GLN 39 HB3 0.34 -0.05 0.10 -0.04 2.02 2.38 1i0cB1 GLN 39 HG2 0.13 -0.08 -0.16 -0.04 2.40 2.25 1i0cB1 GLN 39 HG3 0.01 0.01 0.07 -0.04 2.39 2.45 1i0cB1 GLN 39 HE21 0.07 0.03 0.00 -0.04 6.97 7.03 1i0cB1 GLN 39 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1i0cB1 TRP 40 H 0.52 0.05 -0.10 -0.55 7.97 7.89 1i0cB1 TRP 40 HA -0.04 0.16 0.77 -0.75 4.62 4.76 1i0cB1 TRP 40 HB2 0.16 -0.04 -0.00 -0.04 3.23 3.31 1i0cB1 TRP 40 HB3 0.27 0.01 -0.24 -0.04 3.23 3.22 1i0cB1 TRP 40 HD1 -0.01 -0.12 -0.18 -0.04 7.22 6.86 1i0cB1 TRP 40 HE1 -0.03 0.03 -0.06 -0.04 10.20 10.09 1i0cB1 TRP 40 HE3 0.07 -0.00 -0.61 -0.04 7.59 7.00 1i0cB1 TRP 40 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 1i0cB1 TRP 40 HZ3 0.21 0.03 -0.01 -0.04 7.13 7.32 1i0cB1 TRP 40 HH2 0.28 0.01 -0.01 -0.04 7.19 7.44 1i0cB1 TRP 41 H 0.16 0.49 0.17 -0.55 7.97 8.24 1i0cB1 TRP 41 HA 0.07 0.21 0.80 -0.75 4.62 4.95 1i0cB1 TRP 41 HB2 -0.06 -0.02 -0.04 -0.04 3.23 3.07 1i0cB1 TRP 41 HB3 -0.06 0.02 -0.14 -0.04 3.23 3.01 1i0cB1 TRP 41 HD1 0.07 0.04 -0.55 -0.04 7.22 6.74 1i0cB1 TRP 41 HE1 0.02 0.15 -0.05 -0.04 10.20 10.28 1i0cB1 TRP 41 HE3 -0.05 -0.02 -0.17 -0.04 7.59 7.31 1i0cB1 TRP 41 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 1i0cB1 TRP 41 HZ3 -0.03 -0.04 -0.18 -0.04 7.13 6.83 1i0cB1 TRP 41 HH2 -0.02 -0.03 -0.07 -0.04 7.19 7.03 1i0cB1 LYS 42 H -0.13 0.45 0.30 -0.55 8.42 8.48 1i0cB1 LYS 42 HA -0.75 0.26 0.64 -0.75 4.32 3.72 1i0cB1 LYS 42 HB2 -1.02 -0.00 0.07 -0.04 1.87 0.89 1i0cB1 LYS 42 HB3 -0.30 -0.14 0.16 -0.04 1.79 1.47 1i0cB1 LYS 42 HG2 -0.24 0.03 -0.12 -0.04 1.46 1.09 1i0cB1 LYS 42 HG3 -0.57 -0.00 -0.05 -0.04 1.46 0.80 1i0cB1 LYS 42 HD2 -0.07 0.03 -0.08 -0.04 1.69 1.53 1i0cB1 LYS 42 HD3 -0.09 -0.01 -0.06 -0.04 1.68 1.48 1i0cB1 LYS 42 HE2 -0.09 -0.04 -0.06 -0.04 2.99 2.75 1i0cB1 LYS 42 HE3 -0.09 -0.01 -0.11 -0.04 2.99 2.74 1i0cB1 VAL 43 H -0.10 0.75 0.38 -0.55 8.24 8.73 1i0cB1 VAL 43 HA -0.05 0.13 1.01 -0.75 4.13 4.47 1i0cB1 VAL 43 HB 0.04 0.04 -0.08 -0.04 2.12 2.07 1i0cB1 VAL 43 HG13 0.13 -0.02 -0.39 -0.04 0.97 0.65 1i0cB1 VAL 43 HG23 0.05 0.01 -0.27 -0.04 0.95 0.69 1i0cB1 ARG 44 H -0.01 0.54 0.33 -0.55 8.46 8.77 1i0cB1 ARG 44 HA 0.01 0.33 0.94 -0.75 4.34 4.86 1i0cB1 ARG 44 HB2 -0.02 -0.03 0.03 -0.04 1.90 1.85 1i0cB1 ARG 44 HB3 -0.00 -0.10 0.21 -0.04 1.80 1.87 1i0cB1 ARG 44 HG2 0.04 0.01 -0.11 -0.04 1.67 1.57 1i0cB1 ARG 44 HG3 0.02 0.15 -0.09 -0.04 1.67 1.72 1i0cB1 ARG 44 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.11 1i0cB1 ARG 44 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1i0cB1 ASN 45 H 0.04 0.33 0.09 -0.55 8.53 8.44 1i0cB1 ASN 45 HA 0.06 0.30 0.99 -0.75 4.76 5.36 1i0cB1 ASN 45 HB2 0.06 -0.05 0.21 -0.04 2.88 3.05 1i0cB1 ASN 45 HB3 0.06 0.07 -0.06 -0.04 2.79 2.83 1i0cB1 ASN 45 HD21 0.05 -0.06 0.01 -0.04 7.03 7.00 1i0cB1 ASN 45 HD22 0.07 0.35 0.08 -0.04 7.74 8.20 1i0cB1 ALA 46 H 0.04 0.16 0.20 -0.55 8.40 8.25 1i0cB1 ALA 46 HA 0.04 0.15 0.37 -0.75 4.34 4.14 1i0cB1 ALA 46 HB3 0.02 0.01 0.14 -0.04 1.41 1.55 1i0cB1 SER 47 H 0.04 0.02 -0.23 -0.55 8.46 7.74 1i0cB1 SER 47 HA 0.02 0.14 0.46 -0.75 4.49 4.36 1i0cB1 SER 47 HB2 0.03 0.06 0.13 -0.04 3.95 4.12 1i0cB1 SER 47 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 1i0cB1 GLY 48 H 0.03 0.44 -0.40 -0.55 8.43 7.96 1i0cB1 GLY 48 HA2 0.03 0.05 0.31 -0.51 4.01 3.88 1i0cB1 GLY 48 HA3 0.02 0.15 0.75 -0.51 4.01 4.43 1i0cB1 ASP 49 H 0.03 -0.10 -0.45 -0.55 8.40 7.33 1i0cB1 ASP 49 HA 0.03 0.11 0.45 -0.75 4.63 4.46 1i0cB1 ASP 49 HB2 0.04 0.01 0.03 -0.04 2.71 2.74 1i0cB1 ASP 49 HB3 0.05 -0.09 -0.03 -0.04 2.70 2.59 1i0cB1 SER 50 H 0.04 0.23 0.24 -0.55 8.46 8.42 1i0cB1 SER 50 HA 0.02 0.30 1.09 -0.75 4.49 5.14 1i0cB1 SER 50 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 1i0cB1 SER 50 HB3 -0.00 0.05 -0.11 -0.04 3.93 3.83 1i0cB1 GLY 51 H -0.03 0.58 0.38 -0.55 8.43 8.82 1i0cB1 GLY 51 HA2 0.14 0.06 0.38 -0.51 4.01 4.07 1i0cB1 GLY 51 HA3 0.15 0.15 0.40 -0.51 4.01 4.20 1i0cB1 PHE 52 H 0.49 0.38 0.25 -0.55 8.34 8.91 1i0cB1 PHE 52 HA 0.22 0.46 0.90 -0.75 4.62 5.44 1i0cB1 PHE 52 HB2 0.22 -0.04 -0.00 -0.04 3.15 3.28 1i0cB1 PHE 52 HB3 0.46 -0.04 -0.20 -0.04 3.06 3.23 1i0cB1 PHE 52 HD2 0.19 0.08 -0.24 -0.04 7.28 7.26 1i0cB1 PHE 52 HE2 0.09 0.02 -0.06 -0.04 7.38 7.38 1i0cB1 PHE 52 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 1i0cB1 VAL 53 H 0.23 0.53 0.24 -0.55 8.24 8.69 1i0cB1 VAL 53 HA -0.56 0.14 0.80 -0.75 4.13 3.75 1i0cB1 VAL 53 HB -0.11 -0.01 -0.08 -0.04 2.12 1.87 1i0cB1 VAL 53 HG13 -0.49 0.04 -0.18 -0.04 0.97 0.30 1i0cB1 VAL 53 HG23 0.08 0.04 -0.35 -0.04 0.95 0.67 1i0cB1 PRO 54 HA -1.39 0.06 0.49 -0.51 4.44 3.10 1i0cB1 PRO 54 HB2 -0.75 -0.04 0.04 -0.04 2.28 1.49 1i0cB1 PRO 54 HB3 -1.66 0.04 0.08 -0.04 2.02 0.44 1i0cB1 PRO 54 HG2 -0.82 0.01 0.09 -0.04 2.03 1.27 1i0cB1 PRO 54 HG3 -0.93 0.07 0.06 -0.04 2.03 1.19 1i0cB1 PRO 54 HD2 -2.20 0.14 0.19 -0.04 3.68 1.77 1i0cB1 PRO 54 HD3 -3.11 0.12 0.10 -0.04 3.65 0.72 1i0cB1 ASN 55 H -0.63 0.71 0.44 -0.55 8.53 8.51 1i0cB1 ASN 55 HA -0.95 0.11 0.56 -0.75 4.76 3.72 1i0cB1 ASN 55 HB2 -2.88 -0.05 0.11 -0.04 2.88 0.03 1i0cB1 ASN 55 HB3 -1.77 0.13 0.15 -0.04 2.79 1.26 1i0cB1 ASN 55 HD21 -0.13 -0.09 0.06 -0.04 7.03 6.83 1i0cB1 ASN 55 HD22 -0.27 0.40 0.35 -0.04 7.74 8.18 1i0cB1 ASN 56 H -0.41 0.04 -0.15 -0.55 8.53 7.46 1i0cB1 ASN 56 HA -0.24 0.17 0.32 -0.75 4.76 4.25 1i0cB1 ASN 56 HB2 -0.11 0.04 0.09 -0.04 2.88 2.86 1i0cB1 ASN 56 HB3 -0.16 -0.01 0.09 -0.04 2.79 2.66 1i0cB1 ASN 56 HD21 -0.13 -0.01 -0.04 -0.04 7.03 6.82 1i0cB1 ASN 56 HD22 -0.10 0.02 -0.01 -0.04 7.74 7.61 1i0cB1 ILE 57 H -0.29 0.21 -0.42 -0.55 8.25 7.19 1i0cB1 ILE 57 HA 0.11 0.17 0.73 -0.75 4.18 4.43 1i0cB1 ILE 57 HB 0.17 -0.16 0.11 -0.04 1.89 1.96 1i0cB1 ILE 57 HG12 -0.30 0.18 -0.06 -0.04 1.49 1.27 1i0cB1 ILE 57 HG13 -0.14 0.01 -0.40 -0.04 1.21 0.63 1i0cB1 ILE 57 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 1i0cB1 ILE 57 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.57 1i0cB1 LEU 58 H -0.28 0.55 -0.29 -0.55 8.37 7.81 1i0cB1 LEU 58 HA -0.10 0.17 0.99 -0.75 4.35 4.65 1i0cB1 LEU 58 HB2 -0.33 0.05 -0.07 -0.04 1.64 1.25 1i0cB1 LEU 58 HB3 -0.01 -0.06 -0.15 -0.04 1.64 1.38 1i0cB1 LEU 58 HG -0.31 0.00 -0.17 -0.04 1.64 1.12 1i0cB1 LEU 58 HD13 -0.14 -0.02 -0.20 -0.04 0.93 0.53 1i0cB1 LEU 58 HD23 -0.06 -0.00 -0.38 -0.04 0.89 0.40 1i0cB1 ASP 59 H -0.01 0.62 0.33 -0.55 8.40 8.79 1i0cB1 ASP 59 HA 0.01 0.13 0.81 -0.75 4.63 4.83 1i0cB1 ASP 59 HB2 -0.02 0.00 0.15 -0.04 2.71 2.80 1i0cB1 ASP 59 HB3 0.01 0.06 -0.02 -0.04 2.70 2.71 1i0cB1 ILE 60 H 0.12 0.14 0.12 -0.55 8.25 8.07 1i0cB1 ILE 60 HA 0.18 0.05 0.58 -0.75 4.18 4.24 1i0cB1 ILE 60 HB 0.25 -0.01 0.09 -0.04 1.89 2.17 1i0cB1 ILE 60 HG12 0.04 0.00 -0.08 -0.04 1.49 1.40 1i0cB1 ILE 60 HG13 0.07 0.14 0.12 -0.04 1.21 1.51 1i0cB1 ILE 60 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 1i0cB1 ILE 60 HD13 -0.06 -0.02 -0.04 -0.04 0.88 0.72 1i0cB1 MET 61 H 0.10 0.72 0.50 -0.55 8.47 9.24 1i0cB1 MET 61 HA 0.04 0.11 0.93 -0.75 4.52 4.85 1i0cB1 MET 61 HB2 0.10 0.04 0.05 -0.04 2.15 2.29 1i0cB1 MET 61 HB3 0.04 0.02 -0.04 -0.04 2.03 2.01 1i0cB1 MET 61 HG2 0.03 0.03 -0.12 -0.04 2.63 2.53 1i0cB1 MET 61 HG3 0.07 -0.07 -0.13 -0.04 2.56 2.38 1i0cB1 MET 61 HE3 0.04 0.00 -0.26 -0.04 2.10 1.84 1i0cB1 ARG 62 H 0.03 0.15 0.17 -0.55 8.46 8.26 1i0cB1 ARG 62 HA 0.03 0.15 0.83 -0.75 4.34 4.59 1i0cB1 ARG 62 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 1i0cB1 ARG 62 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.72 1i0cB1 ARG 62 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 1i0cB1 ARG 62 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1i0cB1 ARG 62 HD2 0.02 0.07 -0.14 -0.04 3.22 3.13 1i0cB1 ARG 62 HD3 0.03 0.02 -0.11 -0.04 3.22 3.11 1i0cB1 THR 63 H 0.02 0.17 0.10 -0.55 8.28 8.02 1i0cB1 THR 63 HA 0.02 0.18 0.36 -0.75 4.39 4.19 1i0cB1 THR 63 HB 0.03 0.07 0.08 -0.04 4.32 4.46 1i0cB1 THR 63 HG23 0.01 -0.00 0.07 -0.04 1.22 1.26