============================================================================= 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. TYR 8 0.840 15.012 -30.060 23.269 -99.200 -91.000 TYR 10 0.840 9.700 -31.733 26.248 -99.200 -91.000 PHE 26 1.000 22.144 -35.161 40.141 -99.200 -91.000 HIS 34 0.900 21.327 -22.924 33.395 -99.200 -91.000 TRP 36 1.040 14.655 -26.020 35.347 -99.200 -91.000 TRP6 36 1.020 16.438 -25.880 33.809 -99.200 -91.000 TYR 42 0.840 24.549 -37.409 45.516 -99.200 -91.000 TRP 46 1.040 24.954 -32.188 43.578 -99.200 -91.000 TRP6 46 1.020 23.487 -30.878 42.260 -99.200 -91.000 HIS 50 0.900 27.132 -28.890 43.753 -99.200 -91.000 TRP 52 1.040 27.063 -23.036 41.349 -99.200 -91.000 TRP6 52 1.020 28.269 -23.366 43.363 -99.200 -91.000 PHE 55 1.000 18.972 -21.687 37.230 -99.200 -91.000 TYR 57 0.840 7.234 -25.088 36.808 -99.200 -91.000 HIS 62 0.900 18.750 -21.939 48.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g3bG1 THR 11 HA -0.01 -0.05 0.15 -0.75 4.39 3.73 3g3bG1 THR 11 HB -0.01 0.02 0.10 -0.04 4.32 4.40 3g3bG1 THR 11 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.19 3g3bG1 THR 12 H -0.01 0.16 0.11 -0.55 8.28 8.00 3g3bG1 THR 12 HA -0.06 0.33 0.67 -0.75 4.39 4.58 3g3bG1 THR 12 HB 0.00 -0.07 0.02 -0.04 4.32 4.24 3g3bG1 THR 12 HG23 -0.06 -0.04 -0.12 -0.04 1.22 0.96 3g3bG1 VAL 13 H -0.09 0.46 0.12 -0.55 8.24 8.18 3g3bG1 VAL 13 HA -0.01 0.22 0.73 -0.75 4.13 4.31 3g3bG1 VAL 13 HB -0.04 0.12 0.19 -0.04 2.12 2.35 3g3bG1 VAL 13 HG13 -0.02 -0.02 0.09 -0.04 0.97 0.99 3g3bG1 VAL 13 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.82 3g3bG1 ALA 21 HA -0.00 -0.04 0.22 -0.75 4.34 3.76 3g3bG1 ALA 21 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 3g3bG1 SER 22 H -0.01 0.21 0.02 -0.55 8.46 8.14 3g3bG1 SER 22 HA 0.00 0.17 0.40 -0.75 4.49 4.31 3g3bG1 SER 22 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 3g3bG1 SER 22 HB3 -0.00 0.12 -0.10 -0.04 3.93 3.91 3g3bG1 VAL 33 HA -0.13 -0.03 0.30 -0.75 4.13 3.52 3g3bG1 VAL 33 HB -0.14 -0.10 -0.02 -0.04 2.12 1.82 3g3bG1 VAL 33 HG13 -0.36 -0.03 -0.13 -0.04 0.97 0.41 3g3bG1 VAL 33 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.85 3g3bG1 LEU 34 H -0.34 0.19 0.03 -0.55 8.37 7.70 3g3bG1 LEU 34 HA -0.23 0.07 0.64 -0.75 4.35 4.07 3g3bG1 LEU 34 HB2 -0.08 0.16 0.28 -0.04 1.64 1.96 3g3bG1 LEU 34 HB3 -0.07 0.04 0.24 -0.04 1.64 1.81 3g3bG1 LEU 34 HG -0.03 -0.01 -0.53 -0.04 1.64 1.03 3g3bG1 LEU 34 HD13 -0.03 0.01 0.89 -0.04 0.93 1.76 3g3bG1 LEU 34 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3g3bG1 TYR 35 H -0.22 0.28 0.12 -0.55 8.29 7.92 3g3bG1 TYR 35 HA 0.10 -0.06 1.05 -0.75 4.56 4.90 3g3bG1 TYR 35 HB2 0.03 0.06 -0.02 -0.04 3.06 3.08 3g3bG1 TYR 35 HB3 0.34 -0.12 0.10 -0.04 2.98 3.25 3g3bG1 TYR 35 HD2 0.05 -0.00 -0.09 -0.04 7.15 7.07 3g3bG1 TYR 35 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.72 3g3bG1 LEU 36 H 0.23 0.15 0.27 -0.55 8.37 8.47 3g3bG1 LEU 36 HA -0.02 0.10 0.62 -0.75 4.35 4.30 3g3bG1 LEU 36 HB2 0.05 0.09 0.14 -0.04 1.64 1.87 3g3bG1 LEU 36 HB3 0.01 -0.02 0.28 -0.04 1.64 1.87 3g3bG1 LEU 36 HG 0.03 -0.09 -0.79 -0.04 1.64 0.75 3g3bG1 LEU 36 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 3g3bG1 LEU 36 HD23 -0.00 0.03 0.06 -0.04 0.89 0.93 3g3bG1 TYR 37 H -0.07 0.06 0.01 -0.55 8.29 7.74 3g3bG1 TYR 37 HA 0.02 0.21 0.44 -0.75 4.56 4.47 3g3bG1 TYR 37 HB2 -0.01 -0.04 -0.01 -0.04 3.06 2.96 3g3bG1 TYR 37 HB3 0.01 -0.14 -0.15 -0.04 2.98 2.66 3g3bG1 TYR 37 HD2 -0.00 -0.04 0.04 -0.04 7.15 7.11 3g3bG1 TYR 37 HE2 -0.23 0.03 -0.02 -0.04 6.85 6.59 3g3bG1 THR 56 HA 0.03 -0.01 0.22 -0.75 4.39 3.87 3g3bG1 THR 56 HB 0.03 -0.11 0.11 -0.04 4.32 4.31 3g3bG1 THR 56 HG23 0.02 0.01 0.01 -0.04 1.22 1.23 3g3bG1 ARG 57 H -0.01 0.36 0.18 -0.55 8.46 8.43 3g3bG1 ARG 57 HA 0.05 0.26 0.73 -0.75 4.34 4.63 3g3bG1 ARG 57 HB2 0.03 0.11 -0.16 -0.04 1.90 1.85 3g3bG1 ARG 57 HB3 -0.04 -0.05 -0.06 -0.04 1.80 1.61 3g3bG1 ARG 57 HG2 0.04 -0.03 -0.27 -0.04 1.67 1.37 3g3bG1 ARG 57 HG3 0.08 -0.04 -0.08 -0.04 1.67 1.59 3g3bG1 ARG 57 HD2 0.05 0.03 -0.08 -0.04 3.22 3.18 3g3bG1 ARG 57 HD3 0.07 -0.01 -0.12 -0.04 3.22 3.11 3g3bG1 LEU 58 H 0.07 0.33 0.14 -0.55 8.37 8.38 3g3bG1 LEU 58 HA 0.03 0.40 -0.70 -0.75 4.35 3.33 3g3bG1 LEU 58 HB2 0.03 0.11 -0.05 -0.04 1.64 1.68 3g3bG1 LEU 58 HB3 0.06 0.01 0.02 -0.04 1.64 1.69 3g3bG1 LEU 58 HG 0.07 -0.10 -0.37 -0.04 1.64 1.20 3g3bG1 LEU 58 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 3g3bG1 LEU 58 HD23 0.05 -0.00 1.47 -0.04 0.89 2.37 3g3bG1 ASP 59 H 0.15 0.26 0.41 -0.55 8.40 8.67 3g3bG1 ASP 59 HA 0.08 0.08 0.97 -0.75 4.63 5.01 3g3bG1 ASP 59 HB2 0.42 -0.19 0.29 -0.04 2.71 3.18 3g3bG1 ASP 59 HB3 0.06 -0.05 0.07 -0.04 2.70 2.74 3g3bG1 LEU 60 H 0.09 0.19 -0.07 -0.55 8.37 8.03 3g3bG1 LEU 60 HA 0.10 0.25 0.69 -0.75 4.35 4.64 3g3bG1 LEU 60 HB2 0.08 0.13 0.14 -0.04 1.64 1.94 3g3bG1 LEU 60 HB3 0.06 0.01 0.18 -0.04 1.64 1.86 3g3bG1 LEU 60 HG 0.08 -0.11 -0.59 -0.04 1.64 0.98 3g3bG1 LEU 60 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 3g3bG1 LEU 60 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 3g3bG1 ASP 61 H 0.11 0.03 -0.19 -0.55 8.40 7.79 3g3bG1 ASP 61 HA 0.07 0.29 0.55 -0.75 4.63 4.79 3g3bG1 ASP 61 HB2 0.04 0.16 -0.00 -0.04 2.71 2.87 3g3bG1 ASP 61 HB3 0.05 -0.22 -0.10 -0.04 2.70 2.39 3g3bG1 LEU 76 HA 0.03 -0.14 0.21 -0.75 4.35 3.69 3g3bG1 LEU 76 HB2 0.04 -0.01 0.07 -0.04 1.64 1.71 3g3bG1 LEU 76 HB3 0.03 0.07 -0.02 -0.04 1.64 1.68 3g3bG1 LEU 76 HG 0.03 -0.05 0.02 -0.04 1.64 1.59 3g3bG1 LEU 76 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 3g3bG1 LEU 76 HD23 0.02 -0.00 0.00 -0.04 0.89 0.87 3g3bG1 THR 77 H 0.03 0.01 0.06 -0.55 8.28 7.84 3g3bG1 THR 77 HA 0.05 0.20 0.43 -0.75 4.39 4.33 3g3bG1 THR 77 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 3g3bG1 THR 77 HG23 0.04 0.07 0.01 -0.04 1.22 1.30 3g3bG1 LEU 79 HA 0.04 -0.11 0.20 -0.75 4.35 3.73 3g3bG1 LEU 79 HB2 0.04 -0.06 -0.03 -0.04 1.64 1.55 3g3bG1 LEU 79 HB3 0.06 0.19 0.03 -0.04 1.64 1.88 3g3bG1 LEU 79 HG 0.07 -0.04 -0.44 -0.04 1.64 1.18 3g3bG1 LEU 79 HD13 0.05 0.04 -0.23 -0.04 0.93 0.75 3g3bG1 LEU 79 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.81 3g3bG1 THR 80 H 0.06 0.38 0.20 -0.55 8.28 8.37 3g3bG1 THR 80 HA 0.09 0.29 0.84 -0.75 4.39 4.86 3g3bG1 THR 80 HB 0.12 -0.08 0.13 -0.04 4.32 4.45 3g3bG1 THR 80 HG23 0.06 0.05 -0.05 -0.04 1.22 1.25 3g3bG1 GLN 81 H 0.10 0.42 0.30 -0.55 8.47 8.74 3g3bG1 GLN 81 HA 0.20 0.30 1.12 -0.75 4.36 5.22 3g3bG1 GLN 81 HB2 0.12 -0.03 0.11 -0.04 2.15 2.32 3g3bG1 GLN 81 HB3 0.33 -0.08 0.04 -0.04 2.02 2.28 3g3bG1 GLN 81 HG2 0.08 0.04 -0.09 -0.04 2.40 2.39 3g3bG1 GLN 81 HG3 0.12 -0.05 -0.28 -0.04 2.39 2.15 3g3bG1 GLN 81 HE21 -0.05 -0.03 -0.04 -0.04 6.97 6.80 3g3bG1 GLN 81 HE22 -0.00 0.04 -0.05 -0.04 7.69 7.63 3g3bG1 LEU 82 H 0.42 0.22 0.14 -0.55 8.37 8.60 3g3bG1 LEU 82 HA 0.16 0.16 0.81 -0.75 4.35 4.73 3g3bG1 LEU 82 HB2 0.08 0.06 -0.48 -0.04 1.64 1.25 3g3bG1 LEU 82 HB3 0.07 -0.03 0.11 -0.04 1.64 1.74 3g3bG1 LEU 82 HG 0.10 0.09 -0.12 -0.04 1.64 1.67 3g3bG1 LEU 82 HD13 0.07 -0.00 -0.10 -0.04 0.93 0.86 3g3bG1 LEU 82 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.84 3g3bG1 SER 83 H 0.15 0.43 0.36 -0.55 8.46 8.86 3g3bG1 SER 83 HA 0.42 0.15 1.18 -0.75 4.49 5.49 3g3bG1 SER 83 HB2 0.05 -0.16 0.17 -0.04 3.95 3.97 3g3bG1 SER 83 HB3 -0.10 0.08 0.06 -0.04 3.93 3.93 3g3bG1 LEU 84 H 0.18 -0.28 0.17 -0.55 8.37 7.90 3g3bG1 LEU 84 HA 0.10 0.11 0.36 -0.75 4.35 4.16 3g3bG1 LEU 84 HB2 0.12 0.11 0.07 -0.04 1.64 1.90 3g3bG1 LEU 84 HB3 0.09 0.00 0.22 -0.04 1.64 1.91 3g3bG1 LEU 84 HG 0.13 -0.02 -0.64 -0.04 1.64 1.06 3g3bG1 LEU 84 HD13 0.15 0.01 1.10 -0.04 0.93 2.15 3g3bG1 LEU 84 HD23 0.10 -0.00 0.06 -0.04 0.89 1.01 3g3bG1 ASN 85 H 0.15 -0.25 -0.02 -0.55 8.53 7.86 3g3bG1 ASN 85 HA 0.09 0.39 0.41 -0.75 4.76 4.89 3g3bG1 ASN 85 HB2 0.09 0.16 -0.05 -0.04 2.88 3.04 3g3bG1 ASN 85 HB3 0.15 -0.19 -0.11 -0.04 2.79 2.61 3g3bG1 ASN 85 HD21 0.11 -0.01 -0.02 -0.04 7.03 7.07 3g3bG1 ASN 85 HD22 0.23 0.06 -0.03 -0.04 7.74 7.96 3g3bG1 PHE 97 HA -0.08 0.02 0.13 -0.75 4.62 3.93 3g3bG1 PHE 97 HB2 -0.30 -0.03 -0.03 -0.04 3.15 2.75 3g3bG1 PHE 97 HB3 -0.27 0.04 0.01 -0.04 3.06 2.80 3g3bG1 PHE 97 HD2 -0.98 0.00 -0.01 -0.04 7.28 6.25 3g3bG1 PHE 97 HE2 -0.37 -0.01 0.02 -0.04 7.38 6.98 3g3bG1 PHE 97 HZ -0.22 0.01 0.14 -0.04 7.32 7.21 3g3bG1 ASP 98 H 0.12 0.19 0.08 -0.55 8.40 8.24 3g3bG1 ASP 98 HA 0.26 0.14 -0.09 -0.75 4.63 4.19 3g3bG1 ASP 98 HB2 0.11 -0.01 0.06 -0.04 2.71 2.83 3g3bG1 ASP 98 HB3 0.16 -0.01 0.06 -0.04 2.70 2.87 3g3bG1 ASN 99 H 0.11 0.14 -0.15 -0.55 8.53 8.08 3g3bG1 ASN 99 HA 0.09 0.12 0.66 -0.75 4.76 4.88 3g3bG1 ASN 99 HB2 0.06 0.10 -0.01 -0.04 2.88 2.99 3g3bG1 ASN 99 HB3 0.06 -0.00 0.10 -0.04 2.79 2.90 3g3bG1 ASN 99 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.96 3g3bG1 ASN 99 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 3g3bG1 LEU 100 H 0.14 0.29 -0.43 -0.55 8.37 7.83 3g3bG1 LEU 100 HA 0.09 0.23 0.29 -0.75 4.35 4.21 3g3bG1 LEU 100 HB2 0.14 0.18 0.17 -0.04 1.64 2.09 3g3bG1 LEU 100 HB3 0.10 -0.03 0.12 -0.04 1.64 1.78 3g3bG1 LEU 100 HG 0.12 -0.23 -0.20 -0.04 1.64 1.29 3g3bG1 LEU 100 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 3g3bG1 LEU 100 HD23 0.07 0.04 -0.11 -0.04 0.89 0.85 3g3bG1 ARG 101 H 0.09 0.51 0.02 -0.55 8.46 8.52 3g3bG1 ARG 101 HA 0.11 0.05 0.34 -0.75 4.34 4.09 3g3bG1 ARG 101 HB2 0.06 -0.03 0.05 -0.04 1.90 1.95 3g3bG1 ARG 101 HB3 0.08 -0.05 0.05 -0.04 1.80 1.84 3g3bG1 ARG 101 HG2 0.06 -0.08 0.04 -0.04 1.67 1.66 3g3bG1 ARG 101 HG3 0.07 0.19 0.17 -0.04 1.67 2.06 3g3bG1 ARG 101 HD2 0.05 -0.05 0.04 -0.04 3.22 3.22 3g3bG1 ARG 101 HD3 0.05 0.12 -0.14 -0.04 3.22 3.21 3g3bG1 SER 102 H 0.08 0.08 -0.38 -0.55 8.46 7.69 3g3bG1 SER 102 HA 0.07 0.07 0.86 -0.75 4.49 4.74 3g3bG1 SER 102 HB2 0.06 0.16 -0.17 -0.04 3.95 3.96 3g3bG1 SER 102 HB3 0.06 -0.11 -0.03 -0.04 3.93 3.81 3g3bG1 LEU 103 H 0.10 0.12 -0.16 -0.55 8.37 7.89 3g3bG1 LEU 103 HA 0.09 0.02 0.41 -0.75 4.35 4.12 3g3bG1 LEU 103 HB2 0.09 -0.01 0.10 -0.04 1.64 1.78 3g3bG1 LEU 103 HB3 0.11 -0.02 0.04 -0.04 1.64 1.74 3g3bG1 LEU 103 HG 0.06 -0.05 -0.13 -0.04 1.64 1.48 3g3bG1 LEU 103 HD13 0.05 -0.02 -0.29 -0.04 0.93 0.63 3g3bG1 LEU 103 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.73 3g3bG1 THR 104 H 0.11 0.73 0.49 -0.55 8.28 9.06 3g3bG1 THR 104 HA 0.07 0.18 0.99 -0.75 4.39 4.88 3g3bG1 THR 104 HB -0.16 -0.10 0.12 -0.04 4.32 4.14 3g3bG1 THR 104 HG23 0.07 0.06 -0.04 -0.04 1.22 1.26 3g3bG1 HIS 105 H 0.10 0.40 0.39 -0.55 8.41 8.76 3g3bG1 HIS 105 HA -0.21 0.33 1.04 -0.75 4.63 5.02 3g3bG1 HIS 105 HB2 -0.22 -0.15 0.08 -0.04 3.26 2.93 3g3bG1 HIS 105 HB3 -1.39 -0.03 -0.01 -0.04 3.20 1.73 3g3bG1 HIS 105 HD2 -2.03 -0.03 -0.06 -0.04 6.97 4.80 3g3bG1 HIS 105 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.60 3g3bG1 ILE 106 H -0.20 0.65 0.40 -0.55 8.25 8.56 3g3bG1 ILE 106 HA 0.01 0.29 0.82 -0.75 4.18 4.54 3g3bG1 ILE 106 HB -0.05 0.04 -0.18 -0.04 1.89 1.65 3g3bG1 ILE 106 HG12 -0.01 0.02 -0.08 -0.04 1.49 1.37 3g3bG1 ILE 106 HG13 -0.04 0.12 0.13 -0.04 1.21 1.37 3g3bG1 ILE 106 HG23 0.06 -0.01 -0.22 -0.04 0.93 0.72 3g3bG1 ILE 106 HD13 -0.61 -0.02 -0.20 -0.04 0.88 0.00 3g3bG1 TRP 107 H 0.44 0.53 0.37 -0.55 7.97 8.76 3g3bG1 TRP 107 HA 0.09 0.31 1.06 -0.75 4.62 5.33 3g3bG1 TRP 107 HB2 0.05 -0.19 0.23 -0.04 3.23 3.28 3g3bG1 TRP 107 HB3 0.05 -0.07 0.08 -0.04 3.23 3.25 3g3bG1 TRP 107 HD1 0.11 -0.07 -0.17 -0.04 7.22 7.05 3g3bG1 TRP 107 HE1 0.16 0.25 -0.11 -0.04 10.20 10.46 3g3bG1 TRP 107 HE3 0.03 0.12 -0.36 -0.04 7.59 7.34 3g3bG1 TRP 107 HZ2 -0.15 0.05 -0.09 -0.04 7.44 7.21 3g3bG1 TRP 107 HZ3 -0.05 -0.10 -0.14 -0.04 7.13 6.81 3g3bG1 TRP 107 HH2 -0.37 0.02 -0.09 -0.04 7.19 6.71 3g3bG1 LEU 108 H 0.15 0.04 0.17 -0.55 8.37 8.19 3g3bG1 LEU 108 HA 0.11 0.20 0.58 -0.75 4.35 4.50 3g3bG1 LEU 108 HB2 0.06 -0.05 -0.15 -0.04 1.64 1.45 3g3bG1 LEU 108 HB3 0.07 -0.00 -0.01 -0.04 1.64 1.65 3g3bG1 LEU 108 HG 0.06 0.03 -0.71 -0.04 1.64 0.97 3g3bG1 LEU 108 HD13 0.08 -0.01 -0.18 -0.04 0.93 0.78 3g3bG1 LEU 108 HD23 0.09 0.02 -0.10 -0.04 0.89 0.86 3g3bG1 LEU 109 H 0.06 -0.08 0.09 -0.55 8.37 7.89 3g3bG1 LEU 109 HA 0.00 0.13 0.41 -0.75 4.35 4.13 3g3bG1 LEU 109 HB2 -0.09 -0.02 0.21 -0.04 1.64 1.69 3g3bG1 LEU 109 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 3g3bG1 LEU 109 HG -0.28 0.10 -0.18 -0.04 1.64 1.24 3g3bG1 LEU 109 HD13 -0.63 -0.02 0.06 -0.04 0.93 0.30 3g3bG1 LEU 109 HD23 -0.05 0.00 0.05 -0.04 0.89 0.85 3g3bG1 ASN 110 H -0.03 0.10 0.19 -0.55 8.53 8.24 3g3bG1 ASN 110 HA 0.01 0.01 0.39 -0.75 4.76 4.42 3g3bG1 ASN 110 HB2 0.05 0.14 0.33 -0.04 2.88 3.36 3g3bG1 ASN 110 HB3 0.04 -0.03 0.17 -0.04 2.79 2.93 3g3bG1 ASN 110 HD21 0.02 -0.04 0.02 -0.04 7.03 6.98 3g3bG1 ASN 110 HD22 0.03 0.02 0.08 -0.04 7.74 7.83 3g3bG1 ASN 111 H 0.02 0.14 -0.11 -0.55 8.53 8.03 3g3bG1 ASN 111 HA 0.03 0.19 0.35 -0.75 4.76 4.58 3g3bG1 ASN 111 HB2 0.03 0.04 0.08 -0.04 2.88 2.99 3g3bG1 ASN 111 HB3 0.02 -0.03 0.10 -0.04 2.79 2.84 3g3bG1 ASN 111 HD21 0.05 0.09 0.07 -0.04 7.03 7.20 3g3bG1 ASN 111 HD22 0.04 -0.06 0.05 -0.04 7.74 7.73 3g3bG1 LEU 121 HA 0.04 0.02 0.22 -0.75 4.35 3.88 3g3bG1 LEU 121 HB2 0.04 0.03 0.06 -0.04 1.64 1.72 3g3bG1 LEU 121 HB3 0.06 0.00 -0.05 -0.04 1.64 1.60 3g3bG1 LEU 121 HG 0.02 0.03 0.04 -0.04 1.64 1.69 3g3bG1 LEU 121 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 3g3bG1 LEU 121 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 3g3bG1 TYR 122 H 0.16 0.22 0.12 -0.55 8.29 8.24 3g3bG1 TYR 122 HA 0.06 0.12 0.65 -0.75 4.56 4.63 3g3bG1 TYR 122 HB2 -0.01 0.01 0.11 -0.04 3.06 3.13 3g3bG1 TYR 122 HB3 -0.04 0.01 0.10 -0.04 2.98 3.01 3g3bG1 TYR 122 HD2 -0.06 -0.01 -0.10 -0.04 7.15 6.94 3g3bG1 TYR 122 HE2 -0.26 0.03 -0.03 -0.04 6.85 6.55 3g3bG1 LEU 123 H 0.11 0.18 -0.17 -0.55 8.37 7.94 3g3bG1 LEU 123 HA 0.10 0.17 0.53 -0.75 4.35 4.39 3g3bG1 LEU 123 HB2 0.10 0.04 0.02 -0.04 1.64 1.75 3g3bG1 LEU 123 HB3 0.07 -0.01 0.02 -0.04 1.64 1.69 3g3bG1 LEU 123 HG 0.12 -0.05 -0.25 -0.04 1.64 1.42 3g3bG1 LEU 123 HD13 0.15 0.02 -0.06 -0.04 0.93 0.99 3g3bG1 LEU 123 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 3g3bG1 SER 124 H 0.05 0.16 -0.07 -0.55 8.46 8.05 3g3bG1 SER 124 HA 0.01 -0.01 0.38 -0.75 4.49 4.12 3g3bG1 SER 124 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 3g3bG1 SER 124 HB3 -0.00 0.14 -0.05 -0.04 3.93 3.97 3g3bG1 ARG 125 H 0.01 0.40 -0.40 -0.55 8.46 7.92 3g3bG1 ARG 125 HA -0.02 0.06 0.46 -0.75 4.34 4.09 3g3bG1 ARG 125 HB2 0.01 0.06 0.10 -0.04 1.90 2.02 3g3bG1 ARG 125 HB3 -0.03 0.04 0.06 -0.04 1.80 1.82 3g3bG1 ARG 125 HG2 -0.01 0.01 -0.19 -0.04 1.67 1.44 3g3bG1 ARG 125 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.61 3g3bG1 ARG 125 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 3g3bG1 ARG 125 HD3 0.05 -0.00 -0.01 -0.04 3.22 3.21 3g3bG1 TRP 126 H 0.07 0.29 -0.35 -0.55 7.97 7.43 3g3bG1 TRP 126 HA -0.05 0.03 0.26 -0.75 4.62 4.12 3g3bG1 TRP 126 HB2 -0.57 0.11 0.14 -0.04 3.23 2.87 3g3bG1 TRP 126 HB3 -0.17 -0.01 0.14 -0.04 3.23 3.16 3g3bG1 TRP 126 HD1 -0.08 -0.03 -0.05 -0.04 7.22 7.02 3g3bG1 TRP 126 HE1 -0.26 0.05 -0.12 -0.04 10.20 9.83 3g3bG1 TRP 126 HE3 -0.09 -0.01 -0.35 -0.04 7.59 7.10 3g3bG1 TRP 126 HZ2 -0.51 0.08 -0.09 -0.04 7.44 6.87 3g3bG1 TRP 126 HZ3 -0.25 -0.05 -0.17 -0.04 7.13 6.62 3g3bG1 TRP 126 HH2 -0.43 0.02 -0.16 -0.04 7.19 6.58 3g3bG1 ILE 127 H 0.19 0.72 -0.03 -0.55 8.25 8.58 3g3bG1 ILE 127 HA -0.09 0.07 0.49 -0.75 4.18 3.90 3g3bG1 ILE 127 HB 0.04 0.06 0.06 -0.04 1.89 2.00 3g3bG1 ILE 127 HG12 0.17 -0.02 -0.02 -0.04 1.49 1.59 3g3bG1 ILE 127 HG13 0.34 0.03 -0.04 -0.04 1.21 1.50 3g3bG1 ILE 127 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3g3bG1 ILE 127 HD13 0.08 -0.02 -0.10 -0.04 0.88 0.80 3g3bG1 SER 128 H -0.07 0.38 -0.32 -0.55 8.46 7.90 3g3bG1 SER 128 HA -0.12 -0.03 0.36 -0.75 4.49 3.94 3g3bG1 SER 128 HB2 -0.07 0.21 0.22 -0.04 3.95 4.27 3g3bG1 SER 128 HB3 -0.08 -0.10 0.02 -0.04 3.93 3.73 3g3bG1 GLN 129 H -0.26 0.27 -0.41 -0.55 8.47 7.52 3g3bG1 GLN 129 HA -0.29 0.09 0.72 -0.75 4.36 4.13 3g3bG1 GLN 129 HB2 -0.39 0.06 0.03 -0.04 2.15 1.80 3g3bG1 GLN 129 HB3 -0.39 -0.07 0.13 -0.04 2.02 1.65 3g3bG1 GLN 129 HG2 -0.13 -0.05 -0.07 -0.04 2.40 2.11 3g3bG1 GLN 129 HG3 -0.12 0.28 0.01 -0.04 2.39 2.51 3g3bG1 GLN 129 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.83 3g3bG1 GLN 129 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.57 3g3bG1 HIS 130 H -0.56 0.27 -0.55 -0.55 8.41 7.03 3g3bG1 HIS 130 HA -1.98 0.13 0.74 -0.75 4.63 2.76 3g3bG1 HIS 130 HB2 -1.63 0.12 0.16 -0.04 3.26 1.88 3g3bG1 HIS 130 HB3 -1.45 -0.12 0.14 -0.04 3.20 1.73 3g3bG1 HIS 130 HD2 -0.52 -0.01 -0.01 -0.04 6.97 6.38 3g3bG1 HIS 130 HE1 -0.39 -0.08 -0.08 -0.04 7.75 7.15 3g3bG1 PRO 131 HA -0.17 0.10 0.31 -0.51 4.44 4.16 3g3bG1 PRO 131 HB2 -0.09 -0.05 0.05 -0.04 2.28 2.16 3g3bG1 PRO 131 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 3g3bG1 PRO 131 HG2 0.22 -0.01 -0.02 -0.04 2.03 2.18 3g3bG1 PRO 131 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 3g3bG1 PRO 131 HD2 -0.78 0.12 -0.06 -0.04 3.68 2.92 3g3bG1 PRO 131 HD3 -0.39 0.20 -0.26 -0.04 3.65 3.16 3g3bG1 TRP 132 H -0.68 0.13 -0.52 -0.55 7.97 6.36 3g3bG1 TRP 132 HA -0.18 0.09 0.68 -0.75 4.62 4.45 3g3bG1 TRP 132 HB2 -0.09 0.03 0.12 -0.04 3.23 3.25 3g3bG1 TRP 132 HB3 -0.11 -0.05 0.02 -0.04 3.23 3.05 3g3bG1 TRP 132 HD1 -0.06 0.08 -0.17 -0.04 7.22 7.03 3g3bG1 TRP 132 HE1 -0.01 0.11 -0.04 -0.04 10.20 10.21 3g3bG1 TRP 132 HE3 -0.12 -0.08 -0.04 -0.04 7.59 7.31 3g3bG1 TRP 132 HZ2 -0.08 0.03 0.02 -0.04 7.44 7.37 3g3bG1 TRP 132 HZ3 -0.16 -0.03 -0.02 -0.04 7.13 6.88 3g3bG1 TRP 132 HH2 -0.24 0.01 0.06 -0.04 7.19 6.99 3g3bG1 LEU 133 H -0.47 0.40 -0.18 -0.55 8.37 7.58 3g3bG1 LEU 133 HA 0.03 0.38 0.60 -0.75 4.35 4.61 3g3bG1 LEU 133 HB2 -0.54 0.11 0.04 -0.04 1.64 1.21 3g3bG1 LEU 133 HB3 -0.10 -0.07 -0.12 -0.04 1.64 1.31 3g3bG1 LEU 133 HG -1.02 -0.15 -0.13 -0.04 1.64 0.30 3g3bG1 LEU 133 HD13 -0.36 0.01 -0.11 -0.04 0.93 0.43 3g3bG1 LEU 133 HD23 0.19 0.04 -0.28 -0.04 0.89 0.80 3g3bG1 VAL 134 H -0.23 0.12 -0.08 -0.55 8.24 7.50 3g3bG1 VAL 134 HA -0.06 0.28 0.71 -0.75 4.13 4.31 3g3bG1 VAL 134 HB -0.08 -0.07 0.07 -0.04 2.12 1.99 3g3bG1 VAL 134 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 3g3bG1 VAL 134 HG23 0.04 0.03 -0.08 -0.04 0.95 0.89 3g3bG1 PHE 135 H -0.21 0.73 0.41 -0.55 8.34 8.71 3g3bG1 PHE 135 HA -0.15 -0.03 0.81 -0.75 4.62 4.50 3g3bG1 PHE 135 HB2 -1.42 -0.01 0.02 -0.04 3.15 1.70 3g3bG1 PHE 135 HB3 -0.19 0.17 -0.10 -0.04 3.06 2.90 3g3bG1 PHE 135 HD2 -0.17 0.08 -0.23 -0.04 7.28 6.92 3g3bG1 PHE 135 HE2 -0.10 0.13 -0.01 -0.04 7.38 7.36 3g3bG1 PHE 135 HZ -0.11 0.03 -0.01 -0.04 7.32 7.20 3g3bG1 GLY 136 H 0.06 0.33 0.12 -0.55 8.43 8.40 3g3bG1 GLY 136 HA2 0.09 0.08 0.83 -0.51 4.01 4.50 3g3bG1 GLY 136 HA3 0.06 -0.06 0.41 -0.51 4.01 3.90 3g3bG1 TYR 137 H 0.10 0.10 0.11 -0.55 8.29 8.04 3g3bG1 TYR 137 HA 0.18 0.15 0.44 -0.75 4.56 4.57 3g3bG1 TYR 137 HB2 0.08 -0.05 0.07 -0.04 3.06 3.12 3g3bG1 TYR 137 HB3 0.06 0.04 0.03 -0.04 2.98 3.07 3g3bG1 TYR 137 HD2 0.06 0.03 -0.02 -0.04 7.15 7.18 3g3bG1 TYR 137 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 3g3bG1 LEU 138 H 0.23 -0.06 -0.40 -0.55 8.37 7.60 3g3bG1 LEU 138 HA 0.17 0.19 0.76 -0.75 4.35 4.71 3g3bG1 LEU 138 HB2 0.12 -0.08 0.15 -0.04 1.64 1.78 3g3bG1 LEU 138 HB3 0.11 0.03 0.12 -0.04 1.64 1.85 3g3bG1 LEU 138 HG 0.15 -0.09 -0.20 -0.04 1.64 1.46 3g3bG1 LEU 138 HD13 0.07 0.00 -0.00 -0.04 0.93 0.96 3g3bG1 LEU 138 HD23 0.09 0.05 -0.02 -0.04 0.89 0.97 3g3bG1 ASN 139 H 0.11 0.05 0.03 -0.55 8.53 8.17 3g3bG1 ASN 139 HA 0.35 0.34 0.89 -0.75 4.76 5.58 3g3bG1 ASN 139 HB2 0.06 0.01 0.12 -0.04 2.88 3.03 3g3bG1 ASN 139 HB3 0.08 -0.16 0.23 -0.04 2.79 2.89 3g3bG1 ASN 139 HD21 0.09 0.02 -0.04 -0.04 7.03 7.06 3g3bG1 ASN 139 HD22 0.07 -0.01 0.00 -0.04 7.74 7.76 3g3bG1 LEU 140 H -0.15 0.11 0.13 -0.55 8.37 7.91 3g3bG1 LEU 140 HA -1.14 0.14 0.41 -0.75 4.35 3.00 3g3bG1 LEU 140 HB2 -0.52 0.01 0.14 -0.04 1.64 1.23 3g3bG1 LEU 140 HB3 -0.29 -0.08 0.13 -0.04 1.64 1.37 3g3bG1 LEU 140 HG -0.40 -0.04 -0.02 -0.04 1.64 1.13 3g3bG1 LEU 140 HD13 -0.78 0.03 -0.27 -0.04 0.93 -0.14 3g3bG1 LEU 140 HD23 -0.17 0.00 0.05 -0.04 0.89 0.73 3g3bG1 ASP 141 H -0.33 0.74 0.41 -0.55 8.40 8.68 3g3bG1 ASP 141 HA -0.10 0.05 0.43 -0.75 4.63 4.26 3g3bG1 ASP 141 HB2 -0.04 0.11 -0.06 -0.04 2.71 2.68 3g3bG1 ASP 141 HB3 -0.03 -0.08 0.15 -0.04 2.70 2.69 3g3bG1 HIS 142 H -0.07 0.22 0.11 -0.55 8.41 8.12 3g3bG1 HIS 142 HA -0.12 0.13 0.60 -0.75 4.63 4.49 3g3bG1 HIS 142 HB2 -0.12 0.06 0.12 -0.04 3.26 3.28 3g3bG1 HIS 142 HB3 -0.16 0.14 0.19 -0.04 3.20 3.32 3g3bG1 HIS 142 HD2 -0.11 0.09 0.01 -0.04 6.97 6.91 3g3bG1 HIS 142 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.60 3g3bG1 ASP 143 H 0.18 0.03 -0.33 -0.55 8.40 7.73 3g3bG1 ASP 143 HA -0.08 0.14 0.67 -0.75 4.63 4.61 3g3bG1 ASP 143 HB2 0.06 -0.05 -0.02 -0.04 2.71 2.66 3g3bG1 ASP 143 HB3 0.00 0.05 -0.03 -0.04 2.70 2.68 3g3bG1 SER 144 H 0.00 0.40 -0.43 -0.55 8.46 7.88 3g3bG1 SER 144 HA -0.01 0.07 0.28 -0.75 4.49 4.07 3g3bG1 SER 144 HB2 -0.04 -0.11 0.06 -0.04 3.95 3.83 3g3bG1 SER 144 HB3 -0.02 -0.05 0.05 -0.04 3.93 3.87 3g3bG1 ALA 145 H -0.00 0.13 -0.27 -0.55 8.40 7.71 3g3bG1 ALA 145 HA 0.01 0.08 0.48 -0.75 4.34 4.15 3g3bG1 ALA 145 HB3 0.03 0.01 -0.01 -0.04 1.41 1.39 3g3bG1 ARG 146 H 0.00 0.12 0.12 -0.55 8.46 8.15 3g3bG1 ARG 146 HA -0.01 0.17 0.47 -0.75 4.34 4.23 3g3bG1 ARG 146 HB2 -0.00 -0.05 0.24 -0.04 1.90 2.05 3g3bG1 ARG 146 HB3 -0.00 0.25 0.81 -0.04 1.80 2.81 3g3bG1 ARG 146 HG2 -0.01 0.16 -0.61 -0.04 1.67 1.17 3g3bG1 ARG 146 HG3 -0.01 0.17 -0.10 -0.04 1.67 1.68 3g3bG1 ARG 146 HD2 -0.00 -0.08 0.02 -0.04 3.22 3.12 3g3bG1 ARG 146 HD3 -0.00 0.11 -0.08 -0.04 3.22 3.20 3g3bG1 THR 152 HA -0.01 -0.06 0.22 -0.75 4.39 3.79 3g3bG1 THR 152 HB -0.01 -0.01 0.08 -0.04 4.32 4.33 3g3bG1 THR 152 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.20 3g3bG1 PRO 153 HA -0.03 0.24 0.22 -0.51 4.44 4.36 3g3bG1 PRO 153 HB2 -0.08 -0.09 -0.11 -0.04 2.28 1.96 3g3bG1 PRO 153 HB3 -0.05 0.04 0.11 -0.04 2.02 2.07 3g3bG1 PRO 153 HG2 -0.05 -0.04 -0.01 -0.04 2.03 1.90 3g3bG1 PRO 153 HG3 -0.05 0.00 0.02 -0.04 2.03 1.97 3g3bG1 PRO 153 HD2 -0.02 0.07 0.15 -0.04 3.68 3.84 3g3bG1 PRO 153 HD3 -0.02 0.11 0.13 -0.04 3.65 3.83 3g3bG1 VAL 154 H -0.03 0.69 0.22 -0.55 8.24 8.57 3g3bG1 VAL 154 HA -0.01 0.11 0.53 -0.75 4.13 4.01 3g3bG1 VAL 154 HB -0.00 0.08 0.02 -0.04 2.12 2.18 3g3bG1 VAL 154 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3g3bG1 VAL 154 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.83 3g3bG1 ARG 155 H -0.06 0.15 0.03 -0.55 8.46 8.03 3g3bG1 ARG 155 HA -0.04 -0.02 0.28 -0.75 4.34 3.81 3g3bG1 ARG 155 HB2 -0.12 0.05 -0.01 -0.04 1.90 1.77 3g3bG1 ARG 155 HB3 -0.09 -0.03 0.05 -0.04 1.80 1.68 3g3bG1 ARG 155 HG2 -0.22 0.16 -0.00 -0.04 1.67 1.57 3g3bG1 ARG 155 HG3 -0.18 -0.10 -0.17 -0.04 1.67 1.18 3g3bG1 ARG 155 HD2 -0.29 0.02 -0.18 -0.04 3.22 2.73 3g3bG1 ARG 155 HD3 -0.59 0.04 -0.15 -0.04 3.22 2.47 3g3bG1 ALA 156 H -0.06 0.03 -0.89 -0.55 8.40 6.93 3g3bG1 ALA 156 HA -0.05 0.12 0.44 -0.75 4.34 4.10 3g3bG1 ALA 156 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.30