============================================================================= 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 -9.479 39.102 -8.015 -99.200 -91.000 TYR 8 0.840 -13.137 44.322 10.571 -99.200 -91.000 PHE 10 1.000 -4.821 36.625 9.844 -99.200 -91.000 TRP 35 1.040 -9.033 30.381 9.799 -99.200 -91.000 TRP6 35 1.020 -7.119 31.653 10.396 -99.200 -91.000 TRP 36 1.040 -13.164 31.774 2.472 -99.200 -91.000 TRP6 36 1.020 -14.250 33.682 1.593 -99.200 -91.000 PHE 47 1.000 -5.568 27.496 3.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i0cA1 LYS 6 HA -0.12 -0.06 0.23 -0.75 4.32 3.62 1i0cA1 LYS 6 HB2 0.07 -0.03 0.01 -0.04 1.87 1.87 1i0cA1 LYS 6 HB3 -0.22 0.02 -0.11 -0.04 1.79 1.44 1i0cA1 LYS 6 HG2 -0.11 0.01 0.04 -0.04 1.46 1.36 1i0cA1 LYS 6 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1i0cA1 LYS 6 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.71 1i0cA1 LYS 6 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1i0cA1 LYS 6 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1i0cA1 LYS 6 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1i0cA1 LYS 7 H -0.26 0.20 0.19 -0.55 8.42 7.98 1i0cA1 LYS 7 HA -0.03 0.22 0.98 -0.75 4.32 4.74 1i0cA1 LYS 7 HB2 -0.21 0.00 0.13 -0.04 1.87 1.76 1i0cA1 LYS 7 HB3 -0.13 0.00 0.08 -0.04 1.79 1.70 1i0cA1 LYS 7 HG2 -0.07 0.06 0.00 -0.04 1.46 1.41 1i0cA1 LYS 7 HG3 -0.11 0.00 -0.18 -0.04 1.46 1.13 1i0cA1 LYS 7 HD2 -0.12 0.00 -0.03 -0.04 1.69 1.51 1i0cA1 LYS 7 HD3 -0.18 -0.00 -0.03 -0.04 1.68 1.43 1i0cA1 LYS 7 HE2 -0.26 -0.04 -0.04 -0.04 2.99 2.62 1i0cA1 LYS 7 HE3 -0.13 0.04 -0.00 -0.04 2.99 2.86 1i0cA1 TYR 8 H 0.12 0.31 0.29 -0.55 8.29 8.46 1i0cA1 TYR 8 HA -0.01 0.27 1.22 -0.75 4.56 5.29 1i0cA1 TYR 8 HB2 -0.00 -0.02 0.03 -0.04 3.06 3.03 1i0cA1 TYR 8 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1i0cA1 TYR 8 HD2 -0.01 0.00 -0.35 -0.04 7.15 6.75 1i0cA1 TYR 8 HE2 -0.01 0.02 -0.16 -0.04 6.85 6.66 1i0cA1 ALA 9 H 0.17 0.62 0.44 -0.55 8.40 9.09 1i0cA1 ALA 9 HA 0.14 0.16 0.98 -0.75 4.34 4.86 1i0cA1 ALA 9 HB3 0.26 -0.02 -0.14 -0.04 1.41 1.46 1i0cA1 LYS 10 H 0.06 0.66 0.33 -0.55 8.42 8.92 1i0cA1 LYS 10 HA 0.04 0.30 1.11 -0.75 4.32 5.02 1i0cA1 LYS 10 HB2 0.02 -0.04 -0.02 -0.04 1.87 1.79 1i0cA1 LYS 10 HB3 0.00 -0.03 0.08 -0.04 1.79 1.80 1i0cA1 LYS 10 HG2 -0.03 0.06 -0.25 -0.04 1.46 1.21 1i0cA1 LYS 10 HG3 -0.00 0.19 -0.11 -0.04 1.46 1.50 1i0cA1 LYS 10 HD2 -0.03 0.00 -0.00 -0.04 1.69 1.62 1i0cA1 LYS 10 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1i0cA1 LYS 10 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1i0cA1 LYS 10 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1i0cA1 SER 11 H 0.00 0.58 0.17 -0.55 8.46 8.67 1i0cA1 SER 11 HA -0.05 0.20 0.71 -0.75 4.49 4.60 1i0cA1 SER 11 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.87 1i0cA1 SER 11 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.86 1i0cA1 LYS 12 H -0.15 0.73 0.40 -0.55 8.42 8.84 1i0cA1 LYS 12 HA -0.28 0.11 0.81 -0.75 4.32 4.21 1i0cA1 LYS 12 HB2 -0.83 0.03 0.09 -0.04 1.87 1.11 1i0cA1 LYS 12 HB3 -0.80 -0.05 0.10 -0.04 1.79 1.00 1i0cA1 LYS 12 HG2 -0.18 -0.02 -0.05 -0.04 1.46 1.17 1i0cA1 LYS 12 HG3 -0.16 0.11 -0.05 -0.04 1.46 1.32 1i0cA1 LYS 12 HD2 -0.18 -0.05 -0.00 -0.04 1.69 1.41 1i0cA1 LYS 12 HD3 -0.09 -0.02 -0.04 -0.04 1.68 1.49 1i0cA1 LYS 12 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1i0cA1 LYS 12 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1i0cA1 TYR 13 H -0.05 0.18 0.09 -0.55 8.29 7.95 1i0cA1 TYR 13 HA -0.00 0.19 0.96 -0.75 4.56 4.96 1i0cA1 TYR 13 HB2 -0.01 0.08 -0.01 -0.04 3.06 3.07 1i0cA1 TYR 13 HB3 -0.00 -0.07 0.17 -0.04 2.98 3.04 1i0cA1 TYR 13 HD2 -0.04 -0.02 0.03 -0.04 7.15 7.09 1i0cA1 TYR 13 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.80 1i0cA1 ASP 14 H 0.17 0.11 0.16 -0.55 8.40 8.29 1i0cA1 ASP 14 HA 0.09 0.07 0.47 -0.75 4.63 4.50 1i0cA1 ASP 14 HB2 0.06 -0.01 0.12 -0.04 2.71 2.84 1i0cA1 ASP 14 HB3 0.04 0.07 0.13 -0.04 2.70 2.89 1i0cA1 PHE 15 H 0.11 0.84 0.33 -0.55 8.34 9.07 1i0cA1 PHE 15 HA -0.00 0.11 0.48 -0.75 4.62 4.45 1i0cA1 PHE 15 HB2 -0.05 0.10 -0.02 -0.04 3.15 3.14 1i0cA1 PHE 15 HB3 -0.01 -0.06 0.06 -0.04 3.06 3.00 1i0cA1 PHE 15 HD2 -0.02 0.09 0.03 -0.04 7.28 7.34 1i0cA1 PHE 15 HE2 0.16 -0.05 -0.06 -0.04 7.38 7.39 1i0cA1 PHE 15 HZ 0.47 -0.12 -0.03 -0.04 7.32 7.60 1i0cA1 VAL 16 H -0.62 0.21 0.07 -0.55 8.24 7.35 1i0cA1 VAL 16 HA -0.32 0.11 0.90 -0.75 4.13 4.07 1i0cA1 VAL 16 HB -0.21 -0.00 0.08 -0.04 2.12 1.94 1i0cA1 VAL 16 HG13 -0.12 0.05 -0.11 -0.04 0.97 0.76 1i0cA1 VAL 16 HG23 -0.10 -0.00 -0.10 -0.04 0.95 0.70 1i0cA1 ALA 17 H -0.22 0.09 0.03 -0.55 8.40 7.75 1i0cA1 ALA 17 HA -0.02 0.00 0.32 -0.75 4.34 3.88 1i0cA1 ALA 17 HB3 0.07 0.03 -0.18 -0.04 1.41 1.28 1i0cA1 ARG 18 H 0.13 0.04 0.18 -0.55 8.46 8.26 1i0cA1 ARG 18 HA 0.00 0.24 0.84 -0.75 4.34 4.67 1i0cA1 ARG 18 HB2 0.11 -0.05 0.10 -0.04 1.90 2.02 1i0cA1 ARG 18 HB3 0.04 -0.01 -0.02 -0.04 1.80 1.76 1i0cA1 ARG 18 HG2 0.06 -0.02 0.01 -0.04 1.67 1.68 1i0cA1 ARG 18 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1i0cA1 ARG 18 HD2 -0.03 0.10 -0.32 -0.04 3.22 2.92 1i0cA1 ARG 18 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.23 1i0cA1 ASN 19 H 0.07 0.15 0.14 -0.55 8.53 8.34 1i0cA1 ASN 19 HA 0.02 0.22 0.52 -0.75 4.76 4.77 1i0cA1 ASN 19 HB2 0.00 -0.03 0.18 -0.04 2.88 2.99 1i0cA1 ASN 19 HB3 0.00 0.16 -0.06 -0.04 2.79 2.85 1i0cA1 ASN 19 HD21 -0.07 0.02 -0.04 -0.04 7.03 6.91 1i0cA1 ASN 19 HD22 -0.03 0.10 -0.10 -0.04 7.74 7.66 1i0cA1 SER 20 H 0.02 0.17 0.13 -0.55 8.46 8.24 1i0cA1 SER 20 HA 0.04 0.11 0.36 -0.75 4.49 4.25 1i0cA1 SER 20 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 1i0cA1 SER 20 HB3 0.02 -0.05 0.15 -0.04 3.93 4.00 1i0cA1 SER 21 H 0.04 -0.06 -0.27 -0.55 8.46 7.63 1i0cA1 SER 21 HA 0.10 0.24 0.68 -0.75 4.49 4.75 1i0cA1 SER 21 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1i0cA1 SER 21 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.87 1i0cA1 GLU 22 H 0.14 -0.01 -0.05 -0.55 8.60 8.13 1i0cA1 GLU 22 HA 0.40 0.08 0.62 -0.75 4.29 4.64 1i0cA1 GLU 22 HB2 0.31 -0.15 0.12 -0.04 2.09 2.33 1i0cA1 GLU 22 HB3 0.75 0.13 0.15 -0.04 1.99 2.98 1i0cA1 GLU 22 HG2 0.20 0.08 0.01 -0.04 2.34 2.59 1i0cA1 GLU 22 HG3 0.09 -0.10 0.05 -0.04 2.34 2.35 1i0cA1 LEU 23 H 0.49 0.50 0.12 -0.55 8.37 8.94 1i0cA1 LEU 23 HA 0.18 0.18 0.85 -0.75 4.35 4.81 1i0cA1 LEU 23 HB2 0.17 0.03 -0.40 -0.04 1.64 1.39 1i0cA1 LEU 23 HB3 0.19 0.01 -0.28 -0.04 1.64 1.51 1i0cA1 LEU 23 HG 0.13 0.13 -0.28 -0.04 1.64 1.58 1i0cA1 LEU 23 HD13 0.09 -0.01 -0.25 -0.04 0.93 0.71 1i0cA1 LEU 23 HD23 0.08 -0.03 -0.24 -0.04 0.89 0.66 1i0cA1 SER 24 H 0.11 0.13 0.07 -0.55 8.46 8.23 1i0cA1 SER 24 HA 0.10 0.19 0.59 -0.75 4.49 4.62 1i0cA1 SER 24 HB2 0.04 -0.02 0.15 -0.04 3.95 4.08 1i0cA1 SER 24 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 1i0cA1 VAL 25 H 0.15 0.69 0.43 -0.55 8.24 8.97 1i0cA1 VAL 25 HA 0.09 0.12 0.82 -0.75 4.13 4.39 1i0cA1 VAL 25 HB 0.08 0.00 0.02 -0.04 2.12 2.18 1i0cA1 VAL 25 HG13 0.14 0.04 -0.39 -0.04 0.97 0.72 1i0cA1 VAL 25 HG23 0.18 0.00 -0.18 -0.04 0.95 0.91 1i0cA1 MET 26 H 0.05 0.19 0.17 -0.55 8.47 8.32 1i0cA1 MET 26 HA 0.04 0.07 0.88 -0.75 4.52 4.76 1i0cA1 MET 26 HB2 0.02 0.03 0.01 -0.04 2.15 2.17 1i0cA1 MET 26 HB3 0.02 0.05 0.04 -0.04 2.03 2.11 1i0cA1 MET 26 HG2 0.03 -0.11 -0.19 -0.04 2.63 2.32 1i0cA1 MET 26 HG3 0.02 0.04 -0.04 -0.04 2.56 2.54 1i0cA1 MET 26 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1i0cA1 LYS 27 H 0.03 0.04 -0.05 -0.55 8.42 7.89 1i0cA1 LYS 27 HA -0.02 0.08 -0.10 -0.75 4.32 3.53 1i0cA1 LYS 27 HB2 0.02 -0.10 -0.04 -0.04 1.87 1.71 1i0cA1 LYS 27 HB3 0.00 -0.05 0.02 -0.04 1.79 1.73 1i0cA1 LYS 27 HG2 -0.05 0.01 -0.26 -0.04 1.46 1.12 1i0cA1 LYS 27 HG3 -0.11 0.27 -0.09 -0.04 1.46 1.49 1i0cA1 LYS 27 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 1i0cA1 LYS 27 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1i0cA1 LYS 27 HE2 -0.10 0.13 0.08 -0.04 2.99 3.05 1i0cA1 LYS 27 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.90 1i0cA1 ASP 28 H -0.05 0.65 0.17 -0.55 8.40 8.62 1i0cA1 ASP 28 HA -0.03 0.10 0.38 -0.75 4.63 4.32 1i0cA1 ASP 28 HB2 -0.02 0.19 -0.05 -0.04 2.71 2.80 1i0cA1 ASP 28 HB3 -0.02 -0.05 0.17 -0.04 2.70 2.76 1i0cA1 ASP 29 H 0.01 0.44 -0.33 -0.55 8.40 7.96 1i0cA1 ASP 29 HA 0.01 0.02 0.45 -0.75 4.63 4.36 1i0cA1 ASP 29 HB2 0.03 0.18 0.16 -0.04 2.71 3.04 1i0cA1 ASP 29 HB3 0.04 0.03 -0.09 -0.04 2.70 2.64 1i0cA1 VAL 30 H 0.03 0.10 0.25 -0.55 8.24 8.07 1i0cA1 VAL 30 HA 0.05 0.26 1.05 -0.75 4.13 4.74 1i0cA1 VAL 30 HB -0.00 0.03 0.04 -0.04 2.12 2.15 1i0cA1 VAL 30 HG13 0.00 -0.02 0.04 -0.04 0.97 0.96 1i0cA1 VAL 30 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 1i0cA1 LEU 31 H 0.15 0.78 0.41 -0.55 8.37 9.16 1i0cA1 LEU 31 HA 0.12 0.28 1.11 -0.75 4.35 5.10 1i0cA1 LEU 31 HB2 0.10 -0.07 -0.13 -0.04 1.64 1.50 1i0cA1 LEU 31 HB3 0.06 0.01 -0.13 -0.04 1.64 1.54 1i0cA1 LEU 31 HG 0.07 -0.05 -0.70 -0.04 1.64 0.92 1i0cA1 LEU 31 HD13 0.05 -0.01 -0.27 -0.04 0.93 0.66 1i0cA1 LEU 31 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.74 1i0cA1 GLU 32 H 0.03 0.58 0.30 -0.55 8.60 8.96 1i0cA1 GLU 32 HA -0.51 0.28 0.97 -0.75 4.29 4.27 1i0cA1 GLU 32 HB2 -0.16 0.01 0.09 -0.04 2.09 1.99 1i0cA1 GLU 32 HB3 -0.11 -0.08 0.21 -0.04 1.99 1.97 1i0cA1 GLU 32 HG2 -0.29 0.06 -0.31 -0.04 2.34 1.76 1i0cA1 GLU 32 HG3 -0.71 0.07 0.05 -0.04 2.34 1.70 1i0cA1 ILE 33 H -0.26 0.53 0.20 -0.55 8.25 8.17 1i0cA1 ILE 33 HA -0.13 0.02 0.47 -0.75 4.18 3.79 1i0cA1 ILE 33 HB -0.28 0.01 0.04 -0.04 1.89 1.62 1i0cA1 ILE 33 HG12 -0.08 -0.01 -0.18 -0.04 1.49 1.17 1i0cA1 ILE 33 HG13 -0.06 0.03 -0.18 -0.04 1.21 0.96 1i0cA1 ILE 33 HG23 -0.58 -0.01 -0.24 -0.04 0.93 0.06 1i0cA1 ILE 33 HD13 -0.21 -0.01 -0.24 -0.04 0.88 0.39 1i0cA1 LEU 34 H -0.16 0.53 0.42 -0.55 8.37 8.61 1i0cA1 LEU 34 HA -0.14 0.15 0.76 -0.75 4.35 4.36 1i0cA1 LEU 34 HB2 -0.14 0.01 -0.07 -0.04 1.64 1.39 1i0cA1 LEU 34 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.43 1i0cA1 LEU 34 HG -0.10 0.05 -0.14 -0.04 1.64 1.40 1i0cA1 LEU 34 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1i0cA1 LEU 34 HD23 -0.10 0.01 -0.18 -0.04 0.89 0.57 1i0cA1 ASP 35 H -0.19 0.50 0.21 -0.55 8.40 8.38 1i0cA1 ASP 35 HA -0.14 0.18 0.70 -0.75 4.63 4.61 1i0cA1 ASP 35 HB2 -0.06 0.11 -0.07 -0.04 2.71 2.65 1i0cA1 ASP 35 HB3 -0.08 -0.10 0.24 -0.04 2.70 2.71 1i0cA1 ASP 36 H -0.29 0.25 0.00 -0.55 8.40 7.81 1i0cA1 ASP 36 HA -0.81 0.16 0.79 -0.75 4.63 4.01 1i0cA1 ASP 36 HB2 -1.30 0.05 0.13 -0.04 2.71 1.55 1i0cA1 ASP 36 HB3 -1.26 -0.01 -0.04 -0.04 2.70 1.34 1i0cA1 ARG 37 H -0.01 0.06 -0.34 -0.55 8.46 7.62 1i0cA1 ARG 37 HA 0.05 0.17 0.43 -0.75 4.34 4.23 1i0cA1 ARG 37 HB2 0.07 -0.00 -0.01 -0.04 1.90 1.91 1i0cA1 ARG 37 HB3 0.05 0.02 0.08 -0.04 1.80 1.92 1i0cA1 ARG 37 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 1i0cA1 ARG 37 HG3 -0.04 -0.12 -0.01 -0.04 1.67 1.46 1i0cA1 ARG 37 HD2 0.01 0.01 0.00 -0.04 3.22 3.21 1i0cA1 ARG 37 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1i0cA1 ARG 38 H 0.31 0.14 -0.36 -0.55 8.46 8.00 1i0cA1 ARG 38 HA 0.18 0.27 1.00 -0.75 4.34 5.03 1i0cA1 ARG 38 HB2 0.34 0.15 -0.02 -0.04 1.90 2.33 1i0cA1 ARG 38 HB3 0.18 -0.11 0.14 -0.04 1.80 1.97 1i0cA1 ARG 38 HG2 0.12 0.08 -0.18 -0.04 1.67 1.65 1i0cA1 ARG 38 HG3 0.20 -0.13 -0.30 -0.04 1.67 1.40 1i0cA1 ARG 38 HD2 0.31 0.07 -0.03 -0.04 3.22 3.54 1i0cA1 ARG 38 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 1i0cA1 GLN 39 H 0.20 0.14 0.12 -0.55 8.47 8.37 1i0cA1 GLN 39 HA 0.09 0.11 0.44 -0.75 4.36 4.25 1i0cA1 GLN 39 HB2 0.14 0.05 0.14 -0.04 2.15 2.44 1i0cA1 GLN 39 HB3 0.33 -0.03 0.10 -0.04 2.02 2.37 1i0cA1 GLN 39 HG2 0.10 -0.08 -0.13 -0.04 2.40 2.26 1i0cA1 GLN 39 HG3 0.02 0.02 0.09 -0.04 2.39 2.48 1i0cA1 GLN 39 HE21 0.07 0.03 0.00 -0.04 6.97 7.03 1i0cA1 GLN 39 HE22 0.02 -0.01 0.01 -0.04 7.69 7.68 1i0cA1 TRP 40 H 0.51 0.07 -0.19 -0.55 7.97 7.81 1i0cA1 TRP 40 HA -0.05 0.08 0.85 -0.75 4.62 4.74 1i0cA1 TRP 40 HB2 0.19 -0.04 0.01 -0.04 3.23 3.34 1i0cA1 TRP 40 HB3 0.25 0.02 -0.25 -0.04 3.23 3.21 1i0cA1 TRP 40 HD1 -0.01 -0.13 -0.21 -0.04 7.22 6.83 1i0cA1 TRP 40 HE1 -0.03 0.03 -0.07 -0.04 10.20 10.09 1i0cA1 TRP 40 HE3 0.07 -0.02 -0.61 -0.04 7.59 6.99 1i0cA1 TRP 40 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 1i0cA1 TRP 40 HZ3 0.15 0.04 -0.04 -0.04 7.13 7.24 1i0cA1 TRP 40 HH2 0.24 0.02 -0.01 -0.04 7.19 7.39 1i0cA1 TRP 41 H 0.10 0.34 0.18 -0.55 7.97 8.05 1i0cA1 TRP 41 HA 0.04 0.19 0.69 -0.75 4.62 4.79 1i0cA1 TRP 41 HB2 -0.08 -0.02 -0.03 -0.04 3.23 3.05 1i0cA1 TRP 41 HB3 -0.08 0.02 -0.14 -0.04 3.23 2.99 1i0cA1 TRP 41 HD1 0.05 0.04 -0.37 -0.04 7.22 6.91 1i0cA1 TRP 41 HE1 0.01 0.15 -0.02 -0.04 10.20 10.29 1i0cA1 TRP 41 HE3 -0.06 -0.02 -0.16 -0.04 7.59 7.30 1i0cA1 TRP 41 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.38 1i0cA1 TRP 41 HZ3 -0.03 -0.03 -0.18 -0.04 7.13 6.84 1i0cA1 TRP 41 HH2 -0.02 -0.03 -0.07 -0.04 7.19 7.03 1i0cA1 LYS 42 H -0.18 0.45 0.32 -0.55 8.42 8.46 1i0cA1 LYS 42 HA -0.81 0.21 0.59 -0.75 4.32 3.56 1i0cA1 LYS 42 HB2 -1.06 0.00 0.09 -0.04 1.87 0.86 1i0cA1 LYS 42 HB3 -0.33 -0.14 0.16 -0.04 1.79 1.44 1i0cA1 LYS 42 HG2 -0.24 0.04 -0.13 -0.04 1.46 1.09 1i0cA1 LYS 42 HG3 -0.60 -0.02 -0.08 -0.04 1.46 0.72 1i0cA1 LYS 42 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.57 1i0cA1 LYS 42 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.52 1i0cA1 LYS 42 HE2 -0.11 -0.05 -0.08 -0.04 2.99 2.71 1i0cA1 LYS 42 HE3 -0.09 0.01 -0.11 -0.04 2.99 2.76 1i0cA1 VAL 43 H -0.11 0.72 0.36 -0.55 8.24 8.66 1i0cA1 VAL 43 HA -0.07 0.16 0.96 -0.75 4.13 4.43 1i0cA1 VAL 43 HB 0.02 0.01 -0.14 -0.04 2.12 1.97 1i0cA1 VAL 43 HG13 0.12 -0.02 -0.42 -0.04 0.97 0.61 1i0cA1 VAL 43 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 1i0cA1 ARG 44 H -0.03 0.52 0.30 -0.55 8.46 8.70 1i0cA1 ARG 44 HA 0.01 0.32 1.00 -0.75 4.34 4.91 1i0cA1 ARG 44 HB2 -0.02 -0.02 -0.02 -0.04 1.90 1.80 1i0cA1 ARG 44 HB3 -0.02 -0.08 0.19 -0.04 1.80 1.85 1i0cA1 ARG 44 HG2 0.03 0.04 -0.22 -0.04 1.67 1.47 1i0cA1 ARG 44 HG3 0.02 0.17 -0.17 -0.04 1.67 1.65 1i0cA1 ARG 44 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 1i0cA1 ARG 44 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1i0cA1 ASN 45 H 0.04 0.34 0.11 -0.55 8.53 8.47 1i0cA1 ASN 45 HA 0.06 0.29 0.97 -0.75 4.76 5.32 1i0cA1 ASN 45 HB2 0.06 -0.07 0.20 -0.04 2.88 3.02 1i0cA1 ASN 45 HB3 0.06 0.06 -0.06 -0.04 2.79 2.81 1i0cA1 ASN 45 HD21 0.06 -0.06 0.01 -0.04 7.03 6.99 1i0cA1 ASN 45 HD22 0.07 0.32 0.09 -0.04 7.74 8.18 1i0cA1 ALA 46 H 0.05 0.15 0.20 -0.55 8.40 8.25 1i0cA1 ALA 46 HA 0.04 0.12 0.31 -0.75 4.34 4.06 1i0cA1 ALA 46 HB3 0.03 0.01 0.14 -0.04 1.41 1.54 1i0cA1 SER 47 H 0.04 0.02 -0.25 -0.55 8.46 7.71 1i0cA1 SER 47 HA 0.02 0.13 0.45 -0.75 4.49 4.34 1i0cA1 SER 47 HB2 0.03 0.05 0.12 -0.04 3.95 4.10 1i0cA1 SER 47 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 1i0cA1 GLY 48 H 0.03 0.55 -0.26 -0.55 8.43 8.21 1i0cA1 GLY 48 HA2 0.03 0.04 0.32 -0.51 4.01 3.88 1i0cA1 GLY 48 HA3 0.02 0.15 0.80 -0.51 4.01 4.48 1i0cA1 ASP 49 H 0.03 -0.08 -0.39 -0.55 8.40 7.41 1i0cA1 ASP 49 HA 0.03 0.15 0.57 -0.75 4.63 4.62 1i0cA1 ASP 49 HB2 0.03 0.02 0.04 -0.04 2.71 2.76 1i0cA1 ASP 49 HB3 0.05 -0.08 -0.03 -0.04 2.70 2.60 1i0cA1 SER 50 H 0.04 0.23 0.24 -0.55 8.46 8.42 1i0cA1 SER 50 HA 0.02 0.31 1.11 -0.75 4.49 5.18 1i0cA1 SER 50 HB2 -0.03 -0.00 -0.01 -0.04 3.95 3.87 1i0cA1 SER 50 HB3 -0.00 0.04 -0.18 -0.04 3.93 3.75 1i0cA1 GLY 51 H -0.01 0.58 0.40 -0.55 8.43 8.85 1i0cA1 GLY 51 HA2 0.17 0.06 0.46 -0.51 4.01 4.20 1i0cA1 GLY 51 HA3 0.17 0.16 0.30 -0.51 4.01 4.13 1i0cA1 PHE 52 H 0.51 0.34 0.22 -0.55 8.34 8.86 1i0cA1 PHE 52 HA 0.21 0.47 0.86 -0.75 4.62 5.41 1i0cA1 PHE 52 HB2 0.22 -0.05 0.02 -0.04 3.15 3.29 1i0cA1 PHE 52 HB3 0.47 -0.03 -0.18 -0.04 3.06 3.27 1i0cA1 PHE 52 HD2 0.19 0.10 -0.19 -0.04 7.28 7.34 1i0cA1 PHE 52 HE2 0.08 0.02 -0.05 -0.04 7.38 7.39 1i0cA1 PHE 52 HZ 0.05 -0.00 -0.04 -0.04 7.32 7.29 1i0cA1 VAL 53 H 0.18 0.57 0.24 -0.55 8.24 8.67 1i0cA1 VAL 53 HA -0.62 0.14 0.80 -0.75 4.13 3.70 1i0cA1 VAL 53 HB -0.14 -0.02 -0.09 -0.04 2.12 1.82 1i0cA1 VAL 53 HG13 -0.55 0.03 -0.13 -0.04 0.97 0.28 1i0cA1 VAL 53 HG23 0.07 0.06 -0.34 -0.04 0.95 0.69 1i0cA1 PRO 54 HA -1.42 0.07 0.57 -0.51 4.44 3.15 1i0cA1 PRO 54 HB2 -0.72 -0.06 0.02 -0.04 2.28 1.48 1i0cA1 PRO 54 HB3 -1.54 0.04 0.08 -0.04 2.02 0.56 1i0cA1 PRO 54 HG2 -0.73 0.01 0.10 -0.04 2.03 1.36 1i0cA1 PRO 54 HG3 -0.81 0.07 0.07 -0.04 2.03 1.32 1i0cA1 PRO 54 HD2 -1.93 0.14 0.17 -0.04 3.68 2.02 1i0cA1 PRO 54 HD3 -2.61 0.12 0.12 -0.04 3.65 1.24 1i0cA1 ASN 55 H -0.65 0.67 0.47 -0.55 8.53 8.47 1i0cA1 ASN 55 HA -0.92 0.08 0.36 -0.75 4.76 3.54 1i0cA1 ASN 55 HB2 -2.90 -0.03 0.11 -0.04 2.88 0.02 1i0cA1 ASN 55 HB3 -1.71 0.07 0.17 -0.04 2.79 1.28 1i0cA1 ASN 55 HD21 -0.18 -0.11 0.07 -0.04 7.03 6.78 1i0cA1 ASN 55 HD22 -0.32 0.78 0.39 -0.04 7.74 8.55 1i0cA1 ASN 56 H -0.43 0.05 -0.21 -0.55 8.53 7.40 1i0cA1 ASN 56 HA -0.24 0.15 0.27 -0.75 4.76 4.19 1i0cA1 ASN 56 HB2 -0.12 0.04 0.11 -0.04 2.88 2.86 1i0cA1 ASN 56 HB3 -0.19 -0.03 0.10 -0.04 2.79 2.63 1i0cA1 ASN 56 HD21 -0.13 -0.01 -0.06 -0.04 7.03 6.80 1i0cA1 ASN 56 HD22 -0.10 0.01 -0.02 -0.04 7.74 7.59 1i0cA1 ILE 57 H -0.30 0.26 -0.45 -0.55 8.25 7.21 1i0cA1 ILE 57 HA 0.12 0.11 0.61 -0.75 4.18 4.27 1i0cA1 ILE 57 HB 0.15 -0.15 0.12 -0.04 1.89 1.97 1i0cA1 ILE 57 HG12 -0.33 0.30 -0.00 -0.04 1.49 1.41 1i0cA1 ILE 57 HG13 -0.16 0.01 -0.36 -0.04 1.21 0.66 1i0cA1 ILE 57 HG23 -0.08 -0.00 -0.05 -0.04 0.93 0.76 1i0cA1 ILE 57 HD13 -0.10 -0.00 -0.15 -0.04 0.88 0.59 1i0cA1 LEU 58 H -0.28 0.73 -0.27 -0.55 8.37 8.00 1i0cA1 LEU 58 HA -0.08 0.26 1.24 -0.75 4.35 5.01 1i0cA1 LEU 58 HB2 -0.29 0.01 -0.10 -0.04 1.64 1.22 1i0cA1 LEU 58 HB3 0.00 -0.05 -0.15 -0.04 1.64 1.41 1i0cA1 LEU 58 HG -0.33 0.03 -0.18 -0.04 1.64 1.13 1i0cA1 LEU 58 HD13 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1i0cA1 LEU 58 HD23 -0.06 0.00 -0.41 -0.04 0.89 0.39 1i0cA1 ASP 59 H -0.00 0.57 0.29 -0.55 8.40 8.71 1i0cA1 ASP 59 HA 0.02 0.13 0.83 -0.75 4.63 4.85 1i0cA1 ASP 59 HB2 -0.01 0.02 0.16 -0.04 2.71 2.84 1i0cA1 ASP 59 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 1i0cA1 ILE 60 H 0.14 0.13 0.12 -0.55 8.25 8.09 1i0cA1 ILE 60 HA 0.18 0.06 0.63 -0.75 4.18 4.31 1i0cA1 ILE 60 HB 0.25 -0.02 0.08 -0.04 1.89 2.16 1i0cA1 ILE 60 HG12 0.04 -0.05 -0.10 -0.04 1.49 1.33 1i0cA1 ILE 60 HG13 0.06 0.16 -0.25 -0.04 1.21 1.14 1i0cA1 ILE 60 HG23 0.11 -0.01 0.05 -0.04 0.93 1.04 1i0cA1 ILE 60 HD13 -0.04 0.00 0.02 -0.04 0.88 0.82 1i0cA1 MET 61 H 0.09 0.74 0.49 -0.55 8.47 9.25 1i0cA1 MET 61 HA 0.04 0.11 0.92 -0.75 4.52 4.83 1i0cA1 MET 61 HB2 0.09 0.02 0.04 -0.04 2.15 2.25 1i0cA1 MET 61 HB3 0.03 0.02 -0.03 -0.04 2.03 2.02 1i0cA1 MET 61 HG2 0.03 0.03 -0.08 -0.04 2.63 2.57 1i0cA1 MET 61 HG3 0.06 -0.05 -0.16 -0.04 2.56 2.38 1i0cA1 MET 61 HE3 0.06 -0.00 -0.31 -0.04 2.10 1.81 1i0cA1 ARG 62 H 0.03 0.14 0.15 -0.55 8.46 8.22 1i0cA1 ARG 62 HA 0.03 0.22 0.99 -0.75 4.34 4.82 1i0cA1 ARG 62 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1i0cA1 ARG 62 HB3 0.01 0.02 -0.01 -0.04 1.80 1.78 1i0cA1 ARG 62 HG2 0.02 0.05 -0.14 -0.04 1.67 1.55 1i0cA1 ARG 62 HG3 0.03 0.00 -0.20 -0.04 1.67 1.46 1i0cA1 ARG 62 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1i0cA1 ARG 62 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 1i0cA1 THR 63 H 0.02 0.29 0.20 -0.55 8.28 8.24 1i0cA1 THR 63 HA 0.01 0.13 0.65 -0.75 4.39 4.42 1i0cA1 THR 63 HB 0.01 0.06 -0.15 -0.04 4.32 4.21 1i0cA1 THR 63 HG23 0.03 0.01 -0.00 -0.04 1.22 1.22 1i0cA1 PRO 64 HA 0.00 0.08 0.19 -0.51 4.44 4.20 1i0cA1 PRO 64 HB2 0.00 0.04 0.08 -0.04 2.28 2.36 1i0cA1 PRO 64 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 1i0cA1 PRO 64 HG2 0.00 0.05 0.05 -0.04 2.03 2.09 1i0cA1 PRO 64 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 1i0cA1 PRO 64 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1i0cA1 PRO 64 HD3 0.00 0.11 0.11 -0.04 3.65 3.84