============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 4 1.000 35.842 46.673 16.520 -99.200 -91.000 TYR 9 0.840 18.394 49.148 13.627 -99.200 -91.000 TYR 11 0.840 12.871 46.110 13.222 -99.200 -91.000 HIS 13 0.900 6.539 42.313 15.431 -99.200 -91.000 HIS 27 0.900 22.494 38.026 6.242 -99.200 -91.000 HIS 28 0.900 22.131 42.485 -0.385 -99.200 -91.000 HIS 29 0.900 26.628 47.417 2.438 -99.200 -91.000 HIS 30 0.900 28.944 38.472 4.498 -99.200 -91.000 HIS 38 0.900 14.830 42.027 17.439 -99.200 -91.000 HIS 40 0.900 12.008 39.761 19.891 -99.200 -91.000 HIS 43 0.900 2.596 41.698 23.323 -99.200 -91.000 HIS 61 0.900 27.146 55.639 1.615 -99.200 -91.000 PHE 62 1.000 25.124 48.744 7.079 -99.200 -91.000 HIS 74 0.900 13.549 56.689 19.695 -99.200 -91.000 HIS 76 0.900 22.701 57.432 19.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q5yB1 THR 50 HA -0.00 -0.04 0.28 -0.75 4.39 3.87 1q5yB1 THR 50 HB 0.00 0.09 0.09 -0.04 4.32 4.47 1q5yB1 THR 50 HG23 0.00 0.00 0.06 -0.04 1.22 1.25 1q5yB1 GLN 51 H -0.01 0.14 0.19 -0.55 8.47 8.24 1q5yB1 GLN 51 HA -0.04 0.18 0.88 -0.75 4.36 4.62 1q5yB1 GLN 51 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.16 1q5yB1 GLN 51 HB3 -0.07 0.04 0.08 -0.04 2.02 2.03 1q5yB1 GLN 51 HG2 -0.03 -0.04 -0.10 -0.04 2.40 2.19 1q5yB1 GLN 51 HG3 -0.03 0.03 -0.01 -0.04 2.39 2.34 1q5yB1 GLN 51 HE21 -0.08 -0.05 -0.06 -0.04 6.97 6.74 1q5yB1 GLN 51 HE22 -0.09 0.07 -0.04 -0.04 7.69 7.59 1q5yB1 GLY 52 H -0.12 0.54 0.38 -0.55 8.43 8.69 1q5yB1 GLY 52 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 1q5yB1 GLY 52 HA3 0.03 0.08 0.64 -0.51 4.01 4.25 1q5yB1 PHE 53 H 0.23 0.58 0.28 -0.55 8.34 8.89 1q5yB1 PHE 53 HA 0.01 0.30 1.06 -0.75 4.62 5.24 1q5yB1 PHE 53 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 1q5yB1 PHE 53 HB3 0.01 0.03 0.19 -0.04 3.06 3.25 1q5yB1 PHE 53 HD2 0.00 0.02 -0.02 -0.04 7.28 7.25 1q5yB1 PHE 53 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1q5yB1 PHE 53 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1q5yB1 ALA 54 H 0.17 0.62 0.41 -0.55 8.40 9.06 1q5yB1 ALA 54 HA 0.09 0.19 0.68 -0.75 4.34 4.55 1q5yB1 ALA 54 HB3 0.06 -0.01 -0.13 -0.04 1.41 1.29 1q5yB1 VAL 55 H 0.07 0.67 0.32 -0.55 8.24 8.74 1q5yB1 VAL 55 HA 0.08 0.23 0.99 -0.75 4.13 4.68 1q5yB1 VAL 55 HB 0.07 -0.04 0.21 -0.04 2.12 2.31 1q5yB1 VAL 55 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 1q5yB1 VAL 55 HG23 0.05 0.00 -0.11 -0.04 0.95 0.85 1q5yB1 LEU 56 H 0.11 0.79 0.31 -0.55 8.37 9.03 1q5yB1 LEU 56 HA 0.12 0.29 1.12 -0.75 4.35 5.12 1q5yB1 LEU 56 HB2 0.15 -0.05 0.01 -0.04 1.64 1.71 1q5yB1 LEU 56 HB3 0.21 0.04 0.19 -0.04 1.64 2.04 1q5yB1 LEU 56 HG 0.41 -0.01 -0.26 -0.04 1.64 1.74 1q5yB1 LEU 56 HD13 0.13 0.04 -0.04 -0.04 0.93 1.01 1q5yB1 LEU 56 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 1q5yB1 SER 57 H 0.16 0.68 0.43 -0.55 8.46 9.19 1q5yB1 SER 57 HA -0.17 0.36 1.21 -0.75 4.49 5.13 1q5yB1 SER 57 HB2 -0.06 -0.00 0.13 -0.04 3.95 3.98 1q5yB1 SER 57 HB3 0.00 -0.09 0.01 -0.04 3.93 3.81 1q5yB1 TYR 58 H -0.37 0.52 0.43 -0.55 8.29 8.32 1q5yB1 TYR 58 HA 0.10 0.25 0.46 -0.75 4.56 4.62 1q5yB1 TYR 58 HB2 0.09 0.03 0.02 -0.04 3.06 3.15 1q5yB1 TYR 58 HB3 0.06 0.03 -0.08 -0.04 2.98 2.95 1q5yB1 TYR 58 HD2 0.15 0.02 -0.48 -0.04 7.15 6.79 1q5yB1 TYR 58 HE2 0.11 -0.02 -0.19 -0.04 6.85 6.72 1q5yB1 VAL 59 H 0.27 0.72 0.32 -0.55 8.24 9.01 1q5yB1 VAL 59 HA 0.06 0.43 1.17 -0.75 4.13 5.04 1q5yB1 VAL 59 HB 0.22 -0.05 0.03 -0.04 2.12 2.28 1q5yB1 VAL 59 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 1q5yB1 VAL 59 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1q5yB1 TYR 60 H -0.08 0.52 0.42 -0.55 8.29 8.60 1q5yB1 TYR 60 HA 0.08 0.29 0.77 -0.75 4.56 4.95 1q5yB1 TYR 60 HB2 0.08 0.03 0.03 -0.04 3.06 3.15 1q5yB1 TYR 60 HB3 0.13 0.07 -0.17 -0.04 2.98 2.97 1q5yB1 TYR 60 HD2 0.23 0.08 -0.41 -0.04 7.15 7.00 1q5yB1 TYR 60 HE2 0.21 -0.01 -0.18 -0.04 6.85 6.84 1q5yB1 GLU 61 H 0.18 0.27 0.19 -0.55 8.60 8.69 1q5yB1 GLU 61 HA -0.02 0.35 0.91 -0.75 4.29 4.78 1q5yB1 GLU 61 HB2 0.05 0.02 0.23 -0.04 2.09 2.35 1q5yB1 GLU 61 HB3 -0.05 -0.09 0.05 -0.04 1.99 1.86 1q5yB1 GLU 61 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1q5yB1 GLU 61 HG3 0.04 0.03 0.02 -0.04 2.34 2.38 1q5yB1 HIS 62 H -0.02 0.43 0.23 -0.55 8.41 8.50 1q5yB1 HIS 62 HA 0.33 0.05 0.22 -0.75 4.63 4.47 1q5yB1 HIS 62 HB2 0.13 0.01 0.04 -0.04 3.26 3.40 1q5yB1 HIS 62 HB3 0.05 0.03 0.03 -0.04 3.20 3.26 1q5yB1 HIS 62 HD2 0.01 0.03 -0.21 -0.04 6.97 6.75 1q5yB1 HIS 62 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.70 1q5yB1 GLU 63 H -0.52 0.12 -0.16 -0.55 8.60 7.48 1q5yB1 GLU 63 HA -0.01 0.14 0.69 -0.75 4.29 4.36 1q5yB1 LYS 64 H 0.03 0.49 -0.39 -0.55 8.42 8.00 1q5yB1 LYS 64 HA 0.02 0.17 0.76 -0.75 4.32 4.51 1q5yB1 ARG 65 H 0.04 0.37 -0.24 -0.55 8.46 8.08 1q5yB1 ARG 65 HA 0.06 -0.20 0.06 -0.75 4.34 3.51 1q5yB1 ASP 66 H 0.02 0.19 0.04 -0.55 8.40 8.10 1q5yB1 ASP 66 HA 0.01 0.14 0.80 -0.75 4.63 4.82 1q5yB1 LEU 67 H 0.00 0.26 0.09 -0.55 8.37 8.18 1q5yB1 LEU 67 HA -0.05 0.07 0.51 -0.75 4.35 4.13 1q5yB1 LEU 67 HB2 -0.01 0.07 0.21 -0.04 1.64 1.87 1q5yB1 LEU 67 HB3 0.02 0.20 0.23 -0.04 1.64 2.04 1q5yB1 LEU 67 HG -0.17 -0.07 -0.43 -0.04 1.64 0.93 1q5yB1 LEU 67 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.70 1q5yB1 LEU 67 HD23 0.07 0.04 -0.06 -0.04 0.89 0.90 1q5yB1 ALA 68 H 0.02 0.08 -0.19 -0.55 8.40 7.77 1q5yB1 ALA 68 HA -0.27 0.07 0.36 -0.75 4.34 3.76 1q5yB1 ALA 68 HB3 0.19 0.03 0.01 -0.04 1.41 1.59 1q5yB1 SER 69 H 0.01 0.42 -0.34 -0.55 8.46 8.01 1q5yB1 SER 69 HA 0.01 0.02 0.48 -0.75 4.49 4.25 1q5yB1 SER 69 HB2 0.01 0.11 0.18 -0.04 3.95 4.21 1q5yB1 SER 69 HB3 0.01 0.00 0.03 -0.04 3.93 3.92 1q5yB1 ARG 70 H -0.02 0.61 -0.16 -0.55 8.46 8.33 1q5yB1 ARG 70 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1q5yB1 ILE 71 H -0.09 0.55 -0.24 -0.55 8.25 7.92 1q5yB1 ILE 71 HA -0.10 0.05 0.30 -0.75 4.18 3.68 1q5yB1 ILE 71 HB -0.20 0.05 0.10 -0.04 1.89 1.80 1q5yB1 ILE 71 HG12 -0.35 0.01 -0.06 -0.04 1.49 1.04 1q5yB1 ILE 71 HG13 -0.23 0.07 -0.04 -0.04 1.21 0.97 1q5yB1 ILE 71 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.59 1q5yB1 ILE 71 HD13 -0.57 -0.03 -0.21 -0.04 0.88 0.03 1q5yB1 VAL 72 H 0.01 0.54 -0.13 -0.55 8.24 8.12 1q5yB1 VAL 72 HA 0.15 0.03 0.48 -0.75 4.13 4.04 1q5yB1 VAL 72 HB 0.09 0.00 0.07 -0.04 2.12 2.23 1q5yB1 VAL 72 HG13 -0.01 0.03 0.06 -0.04 0.97 1.02 1q5yB1 VAL 72 HG23 0.08 -0.01 -0.04 -0.04 0.95 0.94 1q5yB1 SER 73 H 0.02 0.60 -0.19 -0.55 8.46 8.35 1q5yB1 SER 73 HA -0.08 -0.01 0.31 -0.75 4.49 3.96 1q5yB1 SER 73 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 1q5yB1 SER 73 HB3 0.04 0.13 0.17 -0.04 3.93 4.23 1q5yB1 THR 74 H 0.11 0.69 -0.16 -0.55 8.28 8.37 1q5yB1 THR 74 HA 0.41 0.01 0.39 -0.75 4.39 4.45 1q5yB1 THR 74 HB 0.12 0.04 0.07 -0.04 4.32 4.51 1q5yB1 THR 74 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 1q5yB1 GLN 75 H 0.23 0.43 -0.30 -0.55 8.47 8.29 1q5yB1 GLN 75 HA 0.39 0.02 0.41 -0.75 4.36 4.43 1q5yB1 GLN 75 HB2 0.22 0.09 0.03 -0.04 2.15 2.45 1q5yB1 GLN 75 HB3 0.18 -0.06 -0.03 -0.04 2.02 2.07 1q5yB1 GLN 75 HG2 0.35 -0.10 -0.02 -0.04 2.40 2.60 1q5yB1 GLN 75 HG3 0.19 0.54 0.20 -0.04 2.39 3.28 1q5yB1 GLN 75 HE21 0.35 -0.06 -0.12 -0.04 6.97 7.10 1q5yB1 GLN 75 HE22 0.17 0.03 -0.09 -0.04 7.69 7.75 1q5yB1 HIS 76 H 0.25 0.48 -0.25 -0.55 8.41 8.35 1q5yB1 HIS 76 HA 0.09 0.03 0.40 -0.75 4.63 4.40 1q5yB1 HIS 76 HB2 -0.13 0.09 0.13 -0.04 3.26 3.31 1q5yB1 HIS 76 HB3 -0.07 -0.06 -0.01 -0.04 3.20 3.02 1q5yB1 HIS 76 HD2 0.03 0.21 -0.00 -0.04 6.97 7.17 1q5yB1 HIS 76 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 1q5yB1 HIS 77 H 0.06 0.54 -0.10 -0.55 8.41 8.36 1q5yB1 HIS 77 HA 0.03 -0.00 0.45 -0.75 4.63 4.35 1q5yB1 HIS 77 HB2 0.14 0.10 0.14 -0.04 3.26 3.61 1q5yB1 HIS 77 HB3 -0.11 -0.07 0.03 -0.04 3.20 3.01 1q5yB1 HIS 77 HD2 0.10 -0.05 -0.23 -0.04 6.97 6.75 1q5yB1 HIS 77 HE1 0.03 -0.04 -0.02 -0.04 7.75 7.68 1q5yB1 HIS 78 H 0.25 0.40 -0.55 -0.55 8.41 7.97 1q5yB1 HIS 78 HA -0.07 0.09 0.80 -0.75 4.63 4.70 1q5yB1 HIS 78 HB2 -0.23 0.13 0.10 -0.04 3.26 3.22 1q5yB1 HIS 78 HB3 -0.33 -0.14 0.18 -0.04 3.20 2.87 1q5yB1 HIS 78 HD2 0.36 0.28 0.00 -0.04 6.97 7.57 1q5yB1 HIS 78 HE1 0.11 -0.04 -0.04 -0.04 7.75 7.73 1q5yB1 HIS 79 H -0.07 0.38 -0.29 -0.55 8.41 7.89 1q5yB1 HIS 79 HA -0.10 0.16 0.20 -0.75 4.63 4.14 1q5yB1 HIS 79 HB2 -0.15 -0.02 0.13 -0.04 3.26 3.18 1q5yB1 HIS 79 HB3 -0.17 0.06 0.20 -0.04 3.20 3.25 1q5yB1 HIS 79 HD2 -0.05 0.03 -0.22 -0.04 6.97 6.68 1q5yB1 HIS 79 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.68 1q5yB1 ASP 80 H -0.30 0.05 -0.35 -0.55 8.40 7.25 1q5yB1 ASP 80 HA -0.06 0.09 0.49 -0.75 4.63 4.40 1q5yB1 ASP 80 HB2 -0.10 -0.01 0.07 -0.04 2.71 2.63 1q5yB1 ASP 80 HB3 -0.18 -0.02 0.09 -0.04 2.70 2.54 1q5yB1 LEU 81 H -0.14 0.46 -0.16 -0.55 8.37 7.99 1q5yB1 LEU 81 HA -0.13 0.32 0.69 -0.75 4.35 4.48 1q5yB1 LEU 81 HB2 -0.40 0.18 0.05 -0.04 1.64 1.42 1q5yB1 LEU 81 HB3 -0.26 -0.14 0.02 -0.04 1.64 1.22 1q5yB1 LEU 81 HG -0.13 -0.03 0.00 -0.04 1.64 1.44 1q5yB1 LEU 81 HD13 -0.36 -0.02 -0.13 -0.04 0.93 0.38 1q5yB1 LEU 81 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 1q5yB1 SER 82 H -0.07 0.32 -0.30 -0.55 8.46 7.86 1q5yB1 SER 82 HA -0.02 0.06 0.73 -0.75 4.49 4.50 1q5yB1 SER 82 HB2 -0.03 -0.04 -0.03 -0.04 3.95 3.82 1q5yB1 SER 82 HB3 -0.01 0.11 0.11 -0.04 3.93 4.09 1q5yB1 VAL 83 H 0.04 0.65 0.35 -0.55 8.24 8.73 1q5yB1 VAL 83 HA 0.04 0.14 0.84 -0.75 4.13 4.40 1q5yB1 VAL 83 HB 0.09 -0.04 0.19 -0.04 2.12 2.33 1q5yB1 VAL 83 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.95 1q5yB1 VAL 83 HG23 0.15 -0.00 -0.16 -0.04 0.95 0.89 1q5yB1 ALA 84 H 0.06 0.35 0.36 -0.55 8.40 8.62 1q5yB1 ALA 84 HA 0.03 0.13 0.57 -0.75 4.34 4.32 1q5yB1 ALA 84 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 1q5yB1 THR 85 H 0.05 0.24 0.18 -0.55 8.28 8.20 1q5yB1 THR 85 HA 0.06 0.30 1.16 -0.75 4.39 5.16 1q5yB1 THR 85 HB 0.10 -0.02 0.05 -0.04 4.32 4.41 1q5yB1 THR 85 HG23 0.11 -0.01 -0.29 -0.04 1.22 0.99 1q5yB1 LEU 86 H 0.02 0.69 0.38 -0.55 8.37 8.91 1q5yB1 LEU 86 HA 0.02 0.16 0.98 -0.75 4.35 4.76 1q5yB1 LEU 86 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 1q5yB1 LEU 86 HB3 -0.02 -0.02 0.18 -0.04 1.64 1.74 1q5yB1 LEU 86 HG -0.03 0.01 -0.25 -0.04 1.64 1.32 1q5yB1 LEU 86 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.95 1q5yB1 LEU 86 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1q5yB1 HIS 87 H 0.05 0.24 0.20 -0.55 8.41 8.35 1q5yB1 HIS 87 HA -0.09 0.36 1.11 -0.75 4.63 5.25 1q5yB1 HIS 87 HB2 -0.01 -0.01 -0.16 -0.04 3.26 3.05 1q5yB1 HIS 87 HB3 -0.10 -0.02 0.06 -0.04 3.20 3.10 1q5yB1 HIS 87 HD2 -0.68 -0.11 -0.59 -0.04 6.97 5.54 1q5yB1 HIS 87 HE1 0.14 -0.02 -0.12 -0.04 7.75 7.70 1q5yB1 VAL 88 H -0.29 0.77 0.36 -0.55 8.24 8.53 1q5yB1 VAL 88 HA -0.14 0.16 0.91 -0.75 4.13 4.30 1q5yB1 VAL 88 HB -0.12 -0.04 0.12 -0.04 2.12 2.05 1q5yB1 VAL 88 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 1q5yB1 VAL 88 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 1q5yB1 HIS 89 H -0.13 0.21 0.08 -0.55 8.41 8.03 1q5yB1 HIS 89 HA 0.03 0.09 0.64 -0.75 4.63 4.63 1q5yB1 HIS 89 HB2 -0.03 -0.00 0.21 -0.04 3.26 3.41 1q5yB1 HIS 89 HB3 -0.03 0.09 0.08 -0.04 3.20 3.30 1q5yB1 HIS 89 HD2 -0.03 0.01 0.04 -0.04 6.97 6.94 1q5yB1 HIS 89 HE1 -0.50 0.00 -0.07 -0.04 7.75 7.14 1q5yB1 ILE 90 H -0.02 0.29 0.33 -0.55 8.25 8.29 1q5yB1 ILE 90 HA -0.03 0.06 0.21 -0.75 4.18 3.67 1q5yB1 ILE 90 HB -0.04 -0.02 0.01 -0.04 1.89 1.80 1q5yB1 ILE 90 HG12 -0.06 0.05 -0.21 -0.04 1.49 1.24 1q5yB1 ILE 90 HG13 -0.02 -0.07 -0.14 -0.04 1.21 0.94 1q5yB1 ILE 90 HG23 -0.08 0.03 -0.03 -0.04 0.93 0.82 1q5yB1 ILE 90 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 1q5yB1 ASN 91 H 0.01 0.43 0.04 -0.55 8.53 8.46 1q5yB1 ASN 91 HA -0.08 0.20 0.44 -0.75 4.76 4.57 1q5yB1 ASN 91 HB2 0.02 -0.08 0.22 -0.04 2.88 3.00 1q5yB1 ASN 91 HB3 -0.01 0.21 0.01 -0.04 2.79 2.96 1q5yB1 ASN 91 HD21 0.01 0.00 -0.07 -0.04 7.03 6.94 1q5yB1 ASN 91 HD22 -0.00 0.13 -0.13 -0.04 7.74 7.69 1q5yB1 HIS 92 H 0.07 0.16 0.15 -0.55 8.41 8.25 1q5yB1 HIS 92 HA 0.05 0.14 0.29 -0.75 4.63 4.36 1q5yB1 HIS 92 HB2 0.03 -0.03 0.14 -0.04 3.26 3.36 1q5yB1 HIS 92 HB3 0.06 0.03 0.01 -0.04 3.20 3.25 1q5yB1 HIS 92 HD2 0.01 0.02 0.04 -0.04 6.97 6.99 1q5yB1 HIS 92 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1q5yB1 ASP 93 H 0.11 -0.02 -0.22 -0.55 8.40 7.72 1q5yB1 ASP 93 HA 0.09 0.25 0.89 -0.75 4.63 5.10 1q5yB1 ASP 93 HB2 0.04 0.01 0.01 -0.04 2.71 2.72 1q5yB1 ASP 93 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.66 1q5yB1 ASP 94 H 0.06 0.03 -0.09 -0.55 8.40 7.85 1q5yB1 ASP 94 HA -0.01 0.29 0.91 -0.75 4.63 5.07 1q5yB1 ASP 94 HB2 0.00 -0.07 -0.01 -0.04 2.71 2.59 1q5yB1 ASP 94 HB3 -0.02 0.08 -0.09 -0.04 2.70 2.63 1q5yB1 CYS 95 H -0.21 0.66 0.44 -0.55 8.50 8.83 1q5yB1 CYS 95 HA -0.17 0.14 1.08 -0.75 4.58 4.88 1q5yB1 CYS 95 HB2 -1.02 -0.01 0.12 -0.04 2.97 2.02 1q5yB1 CYS 95 HB3 -0.83 0.06 -0.08 -0.04 2.97 2.08 1q5yB1 LEU 96 H -0.27 0.67 0.42 -0.55 8.37 8.64 1q5yB1 LEU 96 HA -0.17 0.29 1.04 -0.75 4.35 4.75 1q5yB1 LEU 96 HB2 -0.13 -0.04 0.10 -0.04 1.64 1.53 1q5yB1 LEU 96 HB3 -0.16 -0.01 0.26 -0.04 1.64 1.69 1q5yB1 LEU 96 HG -0.16 -0.00 -0.29 -0.04 1.64 1.15 1q5yB1 LEU 96 HD13 -0.13 0.05 0.01 -0.04 0.93 0.82 1q5yB1 LEU 96 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 1q5yB1 GLU 97 H -0.37 0.71 0.38 -0.55 8.60 8.77 1q5yB1 GLU 97 HA -0.22 0.31 1.15 -0.75 4.29 4.78 1q5yB1 GLU 97 HB2 -0.77 0.00 0.02 -0.04 2.09 1.30 1q5yB1 GLU 97 HB3 -0.17 0.00 -0.10 -0.04 1.99 1.68 1q5yB1 GLU 97 HG2 -0.11 0.04 -0.07 -0.04 2.34 2.16 1q5yB1 GLU 97 HG3 0.12 -0.06 -0.26 -0.04 2.34 2.10 1q5yB1 ILE 98 H -0.10 0.68 0.31 -0.55 8.25 8.59 1q5yB1 ILE 98 HA -0.10 0.28 0.95 -0.75 4.18 4.56 1q5yB1 ILE 98 HB -0.04 -0.07 0.22 -0.04 1.89 1.96 1q5yB1 ILE 98 HG12 -0.06 0.02 -0.08 -0.04 1.49 1.33 1q5yB1 ILE 98 HG13 -0.13 -0.04 -0.69 -0.04 1.21 0.31 1q5yB1 ILE 98 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.76 1q5yB1 ILE 98 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.66 1q5yB1 ALA 99 H 0.05 0.90 0.33 -0.55 8.40 9.14 1q5yB1 ALA 99 HA 0.09 0.12 0.95 -0.75 4.34 4.74 1q5yB1 ALA 99 HB3 0.21 0.00 0.03 -0.04 1.41 1.62 1q5yB1 VAL 100 H 0.07 0.60 0.45 -0.55 8.24 8.81 1q5yB1 VAL 100 HA 0.10 0.22 1.05 -0.75 4.13 4.75 1q5yB1 VAL 100 HB 0.08 -0.06 0.30 -0.04 2.12 2.39 1q5yB1 VAL 100 HG13 0.16 0.01 0.01 -0.04 0.97 1.11 1q5yB1 VAL 100 HG23 0.05 -0.00 0.03 -0.04 0.95 0.99 1q5yB1 LEU 101 H 0.11 0.65 0.45 -0.55 8.37 9.04 1q5yB1 LEU 101 HA 0.01 0.32 1.05 -0.75 4.35 4.98 1q5yB1 LEU 101 HB2 0.04 -0.13 -0.04 -0.04 1.64 1.48 1q5yB1 LEU 101 HB3 -0.04 0.06 0.01 -0.04 1.64 1.62 1q5yB1 LEU 101 HG 0.12 0.05 -0.26 -0.04 1.64 1.51 1q5yB1 LEU 101 HD13 0.20 -0.02 -0.13 -0.04 0.93 0.94 1q5yB1 LEU 101 HD23 0.05 0.02 -0.25 -0.04 0.89 0.67 1q5yB1 LYS 102 H -0.11 0.77 0.32 -0.55 8.42 8.85 1q5yB1 LYS 102 HA -0.42 0.20 1.01 -0.75 4.32 4.35 1q5yB1 LYS 102 HB2 -0.40 -0.05 -0.12 -0.04 1.87 1.26 1q5yB1 LYS 102 HB3 -0.24 0.07 0.05 -0.04 1.79 1.62 1q5yB1 LYS 102 HG2 -0.57 -0.02 0.00 -0.04 1.46 0.84 1q5yB1 LYS 102 HG3 -2.11 -0.03 0.04 -0.04 1.46 -0.67 1q5yB1 LYS 102 HD2 -0.19 -0.02 -0.03 -0.04 1.69 1.41 1q5yB1 LYS 102 HD3 -0.19 0.04 -0.04 -0.04 1.68 1.45 1q5yB1 LYS 102 HE2 -0.16 -0.03 -0.03 -0.04 2.99 2.73 1q5yB1 LYS 102 HE3 -0.28 -0.02 -0.03 -0.04 2.99 2.62 1q5yB1 GLY 103 H -0.23 0.60 0.29 -0.55 8.43 8.55 1q5yB1 GLY 103 HA2 -0.14 0.04 0.26 -0.51 4.01 3.66 1q5yB1 GLY 103 HA3 -0.11 0.11 0.76 -0.51 4.01 4.27 1q5yB1 ASP 104 H -0.06 0.15 0.16 -0.55 8.40 8.10 1q5yB1 ASP 104 HA -0.04 0.30 0.71 -0.75 4.63 4.85 1q5yB1 ASP 104 HB2 -0.03 0.08 0.12 -0.04 2.71 2.83 1q5yB1 ASP 104 HB3 -0.03 -0.06 0.19 -0.04 2.70 2.76 1q5yB1 MET 105 H -0.01 0.90 0.39 -0.55 8.47 9.20 1q5yB1 MET 105 HA -0.00 0.04 0.18 -0.75 4.52 3.98 1q5yB1 MET 105 HB2 0.00 0.07 0.08 -0.04 2.15 2.26 1q5yB1 MET 105 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 1q5yB1 MET 105 HG2 -0.01 0.10 -0.22 -0.04 2.63 2.45 1q5yB1 MET 105 HG3 0.01 0.01 -0.20 -0.04 2.56 2.34 1q5yB1 MET 105 HE3 0.02 -0.02 -0.11 -0.04 2.10 1.95 1q5yB1 GLY 106 H 0.00 0.18 -0.10 -0.55 8.43 7.96 1q5yB1 GLY 106 HA2 0.03 0.10 0.49 -0.51 4.01 4.12 1q5yB1 GLY 106 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 1q5yB1 ASP 107 H 0.00 0.10 -0.22 -0.55 8.40 7.74 1q5yB1 ASP 107 HA 0.04 0.06 0.46 -0.75 4.63 4.44 1q5yB1 ASP 107 HB2 -0.01 0.09 0.07 -0.04 2.71 2.81 1q5yB1 ASP 107 HB3 0.01 0.04 -0.00 -0.04 2.70 2.70 1q5yB1 VAL 108 H 0.01 0.61 -0.22 -0.55 8.24 8.09 1q5yB1 VAL 108 HA 0.06 0.05 0.39 -0.75 4.13 3.87 1q5yB1 VAL 108 HB 0.02 0.08 -0.05 -0.04 2.12 2.13 1q5yB1 VAL 108 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.68 1q5yB1 VAL 108 HG23 -0.04 0.04 -0.30 -0.04 0.95 0.60 1q5yB1 GLN 109 H 0.05 0.58 -0.21 -0.55 8.47 8.35 1q5yB1 GLN 109 HA 0.04 0.00 0.36 -0.75 4.36 4.01 1q5yB1 GLN 109 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1q5yB1 GLN 109 HB3 0.05 0.12 0.14 -0.04 2.02 2.28 1q5yB1 GLN 109 HG2 0.02 -0.00 -0.06 -0.04 2.40 2.32 1q5yB1 GLN 109 HG3 0.01 -0.04 -0.24 -0.04 2.39 2.07 1q5yB1 GLN 109 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1q5yB1 GLN 109 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 1q5yB1 HIS 110 H 0.16 0.51 -0.18 -0.55 8.41 8.36 1q5yB1 HIS 110 HA -0.00 0.02 0.42 -0.75 4.63 4.31 1q5yB1 HIS 110 HB2 0.01 0.09 0.11 -0.04 3.26 3.44 1q5yB1 HIS 110 HB3 0.03 0.04 0.12 -0.04 3.20 3.35 1q5yB1 HIS 110 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.91 1q5yB1 HIS 110 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1q5yB1 PHE 111 H 0.22 0.61 -0.19 -0.55 8.34 8.43 1q5yB1 PHE 111 HA -0.14 -0.00 0.41 -0.75 4.62 4.14 1q5yB1 PHE 111 HB2 -0.19 -0.00 0.08 -0.04 3.15 2.99 1q5yB1 PHE 111 HB3 -0.07 0.12 0.15 -0.04 3.06 3.22 1q5yB1 PHE 111 HD2 -0.41 -0.00 -0.12 -0.04 7.28 6.71 1q5yB1 PHE 111 HE2 0.02 0.06 -0.21 -0.04 7.38 7.21 1q5yB1 PHE 111 HZ 0.04 -0.03 -0.18 -0.04 7.32 7.11 1q5yB1 ALA 112 H 0.13 0.69 -0.11 -0.55 8.40 8.56 1q5yB1 ALA 112 HA -0.19 -0.01 0.40 -0.75 4.34 3.79 1q5yB1 ALA 112 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1q5yB1 ASP 113 H -0.09 0.63 -0.23 -0.55 8.40 8.16 1q5yB1 ASP 113 HA -0.10 -0.01 0.36 -0.75 4.63 4.12 1q5yB1 ASP 113 HB2 -0.19 0.13 0.14 -0.04 2.71 2.75 1q5yB1 ASP 113 HB3 -0.14 -0.05 -0.03 -0.04 2.70 2.44 1q5yB1 ASP 114 H -0.24 0.47 -0.25 -0.55 8.40 7.83 1q5yB1 ASP 114 HA -0.17 -0.00 0.41 -0.75 4.63 4.12 1q5yB1 VAL 115 H -0.40 0.51 -0.16 -0.55 8.24 7.64 1q5yB1 VAL 115 HA -0.30 -0.00 0.40 -0.75 4.13 3.47 1q5yB1 VAL 115 HB -0.34 0.10 0.11 -0.04 2.12 1.95 1q5yB1 VAL 115 HG13 -0.54 -0.03 -0.19 -0.04 0.97 0.18 1q5yB1 VAL 115 HG23 -0.71 0.05 -0.04 -0.04 0.95 0.20 1q5yB1 ILE 116 H -0.18 0.58 -0.15 -0.55 8.25 7.95 1q5yB1 ILE 116 HA -0.12 -0.01 0.31 -0.75 4.18 3.61 1q5yB1 ILE 116 HB -0.08 0.11 0.10 -0.04 1.89 1.98 1q5yB1 ILE 116 HG12 0.01 -0.10 -0.02 -0.04 1.49 1.34 1q5yB1 ILE 116 HG13 -0.07 0.09 0.00 -0.04 1.21 1.19 1q5yB1 ILE 116 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1q5yB1 ILE 116 HD13 0.00 -0.01 -0.23 -0.04 0.88 0.60 1q5yB1 ALA 117 H -0.12 0.46 -0.27 -0.55 8.40 7.92 1q5yB1 ALA 117 HA -0.06 0.02 0.42 -0.75 4.34 3.96 1q5yB1 ALA 117 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 1q5yB1 GLN 118 H -0.12 0.41 -0.45 -0.55 8.47 7.77 1q5yB1 GLN 118 HA -0.07 -0.03 0.56 -0.75 4.36 4.07 1q5yB1 GLN 118 HB2 -0.12 0.03 0.05 -0.04 2.15 2.07 1q5yB1 GLN 118 HB3 -0.08 -0.06 -0.02 -0.04 2.02 1.82 1q5yB1 GLN 118 HG2 -0.15 0.27 0.12 -0.04 2.40 2.60 1q5yB1 GLN 118 HG3 -0.12 -0.11 -0.01 -0.04 2.39 2.11 1q5yB1 GLN 118 HE21 -0.07 -0.10 -0.07 -0.04 6.97 6.69 1q5yB1 GLN 118 HE22 -0.11 0.50 0.01 -0.04 7.69 8.05 1q5yB1 ARG 119 H -0.04 0.07 0.21 -0.55 8.46 8.15 1q5yB1 ARG 119 HA -0.02 0.07 0.53 -0.75 4.34 4.17 1q5yB1 GLY 120 H -0.01 0.21 0.20 -0.55 8.43 8.29 1q5yB1 GLY 120 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1q5yB1 GLY 120 HA3 0.02 0.15 0.84 -0.51 4.01 4.51 1q5yB1 VAL 121 H -0.02 0.58 -0.11 -0.55 8.24 8.14 1q5yB1 VAL 121 HA 0.10 0.11 0.89 -0.75 4.13 4.48 1q5yB1 VAL 121 HB -0.08 0.29 0.19 -0.04 2.12 2.48 1q5yB1 VAL 121 HG13 -0.06 -0.05 -0.13 -0.04 0.97 0.68 1q5yB1 VAL 121 HG23 -0.17 -0.02 -0.11 -0.04 0.95 0.62 1q5yB1 ARG 122 H 0.15 0.74 0.42 -0.55 8.46 9.22 1q5yB1 ARG 122 HA -0.03 0.18 0.96 -0.75 4.34 4.70 1q5yB1 ARG 122 HB2 0.11 0.01 0.06 -0.04 1.90 2.03 1q5yB1 ARG 122 HB3 -0.13 -0.07 0.10 -0.04 1.80 1.67 1q5yB1 ARG 122 HG2 -0.02 -0.04 -0.05 -0.04 1.67 1.52 1q5yB1 ARG 122 HG3 0.01 0.03 -0.50 -0.04 1.67 1.17 1q5yB1 ARG 122 HD2 0.04 -0.06 -0.04 -0.04 3.22 3.12 1q5yB1 ARG 122 HD3 0.09 0.24 -0.01 -0.04 3.22 3.50 1q5yB1 HIS 123 H -0.24 0.16 0.18 -0.55 8.41 7.96 1q5yB1 HIS 123 HA 0.04 0.04 0.34 -0.75 4.63 4.30 1q5yB1 HIS 123 HB2 0.04 0.03 -0.13 -0.04 3.26 3.17 1q5yB1 HIS 123 HB3 0.01 0.02 0.14 -0.04 3.20 3.33 1q5yB1 HIS 123 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.79 1q5yB1 HIS 123 HE1 -0.00 0.01 -0.00 -0.04 7.75 7.71 1q5yB1 GLY 124 H 0.07 -0.00 -0.38 -0.55 8.43 7.57 1q5yB1 GLY 124 HA2 0.21 0.22 0.57 -0.51 4.01 4.50 1q5yB1 GLY 124 HA3 0.09 -0.01 0.25 -0.51 4.01 3.83 1q5yB1 HIS 125 H 0.21 0.50 0.37 -0.55 8.41 8.95 1q5yB1 HIS 125 HA 0.05 0.06 0.84 -0.75 4.63 4.83 1q5yB1 HIS 125 HB2 0.07 0.13 -0.33 -0.04 3.26 3.10 1q5yB1 HIS 125 HB3 0.06 -0.06 0.12 -0.04 3.20 3.28 1q5yB1 HIS 125 HD2 0.03 -0.04 -0.16 -0.04 6.97 6.75 1q5yB1 HIS 125 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1q5yB1 LEU 126 H -0.24 0.20 0.15 -0.55 8.37 7.94 1q5yB1 LEU 126 HA -0.00 0.32 1.15 -0.75 4.35 5.06 1q5yB1 LEU 126 HB2 -0.00 0.00 -0.06 -0.04 1.64 1.53 1q5yB1 LEU 126 HB3 -0.06 -0.02 0.11 -0.04 1.64 1.64 1q5yB1 LEU 126 HG -0.01 -0.04 -0.42 -0.04 1.64 1.13 1q5yB1 LEU 126 HD13 0.06 0.02 -0.21 -0.04 0.93 0.76 1q5yB1 LEU 126 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1q5yB1 GLN 127 H 0.00 0.76 0.32 -0.55 8.47 9.01 1q5yB1 GLN 127 HA -0.06 0.16 0.97 -0.75 4.36 4.68 1q5yB1 GLN 127 HB2 0.05 0.01 0.03 -0.04 2.15 2.20 1q5yB1 GLN 127 HB3 0.05 -0.02 0.22 -0.04 2.02 2.24 1q5yB1 GLN 127 HG2 0.03 0.07 -0.45 -0.04 2.40 2.00 1q5yB1 GLN 127 HG3 0.03 0.02 -0.01 -0.04 2.39 2.39 1q5yB1 GLN 127 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.87 1q5yB1 GLN 127 HE22 0.03 0.07 -0.09 -0.04 7.69 7.66 1q5yB1 CYS 128 H -0.00 0.19 0.13 -0.55 8.50 8.27 1q5yB1 CYS 128 HA 0.04 0.11 0.75 -0.75 4.58 4.73 1q5yB1 CYS 128 HB2 0.01 0.00 0.09 -0.04 2.97 3.04 1q5yB1 CYS 128 HB3 0.02 0.02 -0.04 -0.04 2.97 2.94 1q5yB1 LEU 129 H 0.07 0.73 0.26 -0.55 8.37 8.88 1q5yB1 LEU 129 HA 0.05 0.16 0.82 -0.75 4.35 4.62 1q5yB1 LEU 129 HB2 0.14 -0.07 0.10 -0.04 1.64 1.77 1q5yB1 LEU 129 HB3 0.07 -0.00 0.10 -0.04 1.64 1.76 1q5yB1 LEU 129 HG 0.05 -0.02 -0.53 -0.04 1.64 1.10 1q5yB1 LEU 129 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1q5yB1 LEU 129 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1q5yB1 PRO 130 HA 0.04 0.03 0.54 -0.51 4.44 4.53 1q5yB1 PRO 130 HB2 0.02 0.15 -0.04 -0.04 2.28 2.37 1q5yB1 PRO 130 HB3 0.02 -0.04 0.05 -0.04 2.02 2.00 1q5yB1 PRO 130 HG2 0.02 0.03 -0.00 -0.04 2.03 2.04 1q5yB1 PRO 130 HG3 0.02 0.01 0.00 -0.04 2.03 2.02 1q5yB1 PRO 130 HD2 0.03 0.21 -0.02 -0.04 3.68 3.86 1q5yB1 PRO 130 HD3 0.03 0.02 -0.20 -0.04 3.65 3.45 1q5yB1 LYS 131 H 0.04 0.62 0.45 -0.55 8.42 8.98 1q5yB1 LYS 131 HA 0.08 -0.02 0.37 -0.75 4.32 3.99 1q5yB1 LYS 131 HB2 0.05 -0.04 0.06 -0.04 1.87 1.91 1q5yB1 LYS 131 HB3 0.03 -0.03 0.17 -0.04 1.79 1.92 1q5yB1 LYS 131 HG2 0.03 0.14 -0.13 -0.04 1.46 1.46 1q5yB1 LYS 131 HG3 0.06 -0.06 0.06 -0.04 1.46 1.47 1q5yB1 LYS 131 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.66 1q5yB1 LYS 131 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1q5yB1 LYS 131 HE2 0.02 0.07 -0.03 -0.04 2.99 3.01 1q5yB1 LYS 131 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1q5yB1 GLU 132 H 0.04 0.04 0.10 -0.55 8.60 8.24 1q5yB1 GLU 132 HA 0.02 0.19 0.21 -0.75 4.29 3.96 1q5yB1 GLU 132 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1q5yB1 GLU 132 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 1q5yB1 GLU 132 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 1q5yB1 GLU 132 HG3 0.03 0.05 0.04 -0.04 2.34 2.41