============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 -2.415 1.270 78.679 -99.200 -91.000 HIS 5 0.900 1.593 2.639 72.939 -99.200 -91.000 TYR 26 0.840 10.236 0.158 78.114 -99.200 -91.000 TYR 38 0.840 -3.052 -2.503 82.471 -99.200 -91.000 TYR 44 0.840 18.094 -10.896 75.059 -99.200 -91.000 HIS 45 0.900 20.257 -11.335 71.920 -99.200 -91.000 TYR 47 0.840 13.244 -16.124 69.794 -99.200 -91.000 TYR 49 0.840 12.550 -13.068 75.892 -99.200 -91.000 TYR 51 0.840 9.295 -10.625 81.177 -99.200 -91.000 TRP 61 1.040 -0.001 -0.650 89.641 -99.200 -91.000 TRP6 61 1.020 -1.285 -1.574 87.871 -99.200 -91.000 HIS 70 0.900 11.487 -9.999 97.778 -99.200 -91.000 TYR 73 0.840 3.812 -7.433 95.354 -99.200 -91.000 PHE 74 1.000 8.088 -1.724 91.635 -99.200 -91.000 PHE 84 1.000 10.526 -5.408 86.588 -99.200 -91.000 TYR 97 0.840 17.351 1.709 73.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1zC1 VAL 3004 HA -0.07 -0.09 0.21 -0.75 4.13 3.42 1d1zC1 VAL 3004 HB -0.13 0.04 0.09 -0.04 2.12 2.09 1d1zC1 VAL 3004 HG13 -0.12 -0.03 -0.14 -0.04 0.97 0.64 1d1zC1 VAL 3004 HG23 -0.22 -0.01 -0.03 -0.04 0.95 0.65 1d1zC1 ALA 3005 H -0.05 0.10 0.09 -0.55 8.40 8.00 1d1zC1 ALA 3005 HA -0.07 0.16 0.41 -0.75 4.34 4.08 1d1zC1 ALA 3005 HB3 -0.03 0.00 0.09 -0.04 1.41 1.42 1d1zC1 VAL 3006 H -0.07 -0.03 -0.32 -0.55 8.24 7.26 1d1zC1 VAL 3006 HA -0.11 0.39 0.58 -0.75 4.13 4.23 1d1zC1 VAL 3006 HB -0.11 -0.02 0.20 -0.04 2.12 2.15 1d1zC1 VAL 3006 HG13 -0.30 -0.01 -0.14 -0.04 0.97 0.48 1d1zC1 VAL 3006 HG23 0.06 -0.03 -0.20 -0.04 0.95 0.74 1d1zC1 TYR 3007 H -0.11 0.40 -0.50 -0.55 8.29 7.53 1d1zC1 TYR 3007 HA -0.16 0.14 0.76 -0.75 4.56 4.54 1d1zC1 TYR 3007 HB2 -0.22 -0.13 -0.01 -0.04 3.06 2.67 1d1zC1 TYR 3007 HB3 -0.20 0.24 0.13 -0.04 2.98 3.12 1d1zC1 TYR 3007 HD2 -0.07 0.06 -0.18 -0.04 7.15 6.92 1d1zC1 TYR 3007 HE2 0.17 -0.05 -0.21 -0.04 6.85 6.73 1d1zC1 HIS 3008 H -0.24 0.73 0.34 -0.55 8.41 8.70 1d1zC1 HIS 3008 HA -0.37 0.14 0.87 -0.75 4.63 4.51 1d1zC1 HIS 3008 HB2 -0.11 -0.04 0.17 -0.04 3.26 3.25 1d1zC1 HIS 3008 HB3 -0.13 -0.04 0.02 -0.04 3.20 3.01 1d1zC1 HIS 3008 HD2 -0.06 -0.02 0.01 -0.04 6.97 6.85 1d1zC1 HIS 3008 HE1 -0.06 0.18 -0.51 -0.04 7.75 7.32 1d1zC1 GLY 3009 H -0.58 0.21 0.04 -0.55 8.43 7.55 1d1zC1 GLY 3009 HA2 -0.10 -0.00 0.67 -0.51 4.01 4.07 1d1zC1 GLY 3009 HA3 -0.11 0.07 0.31 -0.51 4.01 3.76 1d1zC1 LYS 3010 H 0.05 0.12 0.18 -0.55 8.42 8.22 1d1zC1 LYS 3010 HA 0.03 0.01 0.32 -0.75 4.32 3.92 1d1zC1 LYS 3010 HB2 0.00 0.20 -0.19 -0.04 1.87 1.84 1d1zC1 LYS 3010 HB3 0.01 -0.01 0.15 -0.04 1.79 1.91 1d1zC1 LYS 3010 HG2 0.04 -0.07 -0.20 -0.04 1.46 1.18 1d1zC1 LYS 3010 HG3 0.03 0.04 -0.05 -0.04 1.46 1.43 1d1zC1 LYS 3010 HD2 0.05 -0.04 0.09 -0.04 1.69 1.75 1d1zC1 LYS 3010 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 1d1zC1 LYS 3010 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1d1zC1 LYS 3010 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1d1zC1 ILE 3011 H 0.01 0.09 -0.47 -0.55 8.25 7.32 1d1zC1 ILE 3011 HA -0.00 0.19 0.87 -0.75 4.18 4.48 1d1zC1 ILE 3011 HB -0.02 -0.12 0.04 -0.04 1.89 1.75 1d1zC1 ILE 3011 HG12 0.01 0.24 -0.08 -0.04 1.49 1.62 1d1zC1 ILE 3011 HG13 0.02 -0.06 -0.23 -0.04 1.21 0.90 1d1zC1 ILE 3011 HG23 -0.03 0.08 -0.19 -0.04 0.93 0.76 1d1zC1 ILE 3011 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.68 1d1zC1 SER 3012 H -0.00 0.10 0.11 -0.55 8.46 8.13 1d1zC1 SER 3012 HA 0.01 0.21 0.55 -0.75 4.49 4.51 1d1zC1 SER 3012 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 1d1zC1 SER 3012 HB3 0.00 0.14 0.09 -0.04 3.93 4.13 1d1zC1 ARG 3013 H 0.01 0.19 0.16 -0.55 8.46 8.27 1d1zC1 ARG 3013 HA 0.02 0.14 0.47 -0.75 4.34 4.22 1d1zC1 ARG 3013 HB2 0.01 0.03 0.14 -0.04 1.90 2.03 1d1zC1 ARG 3013 HB3 0.00 -0.03 0.10 -0.04 1.80 1.84 1d1zC1 ARG 3013 HG2 -0.00 -0.00 -0.22 -0.04 1.67 1.41 1d1zC1 ARG 3013 HG3 0.01 0.03 -0.00 -0.04 1.67 1.66 1d1zC1 ARG 3013 HD2 -0.01 0.05 -0.04 -0.04 3.22 3.18 1d1zC1 ARG 3013 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1d1zC1 GLU 3014 H -0.00 0.09 -0.14 -0.55 8.60 8.00 1d1zC1 GLU 3014 HA -0.01 0.12 0.34 -0.75 4.29 3.99 1d1zC1 GLU 3014 HB2 -0.01 -0.06 0.09 -0.04 2.09 2.07 1d1zC1 GLU 3014 HB3 -0.01 0.08 -0.09 -0.04 1.99 1.94 1d1zC1 GLU 3014 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 1d1zC1 GLU 3014 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1d1zC1 THR 3015 H -0.01 0.01 -0.24 -0.55 8.28 7.50 1d1zC1 THR 3015 HA -0.02 0.08 0.39 -0.75 4.39 4.08 1d1zC1 THR 3015 HB -0.02 0.03 0.10 -0.04 4.32 4.40 1d1zC1 THR 3015 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.04 1d1zC1 GLY 3016 H -0.00 0.56 -0.21 -0.55 8.43 8.23 1d1zC1 GLY 3016 HA2 -0.02 0.05 0.31 -0.51 4.01 3.84 1d1zC1 GLY 3016 HA3 0.01 0.07 0.21 -0.51 4.01 3.79 1d1zC1 GLU 3017 H -0.00 0.55 -0.20 -0.55 8.60 8.41 1d1zC1 GLU 3017 HA 0.01 0.01 0.36 -0.75 4.29 3.92 1d1zC1 GLU 3017 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 1d1zC1 GLU 3017 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1d1zC1 GLU 3017 HG2 0.01 -0.04 -0.08 -0.04 2.34 2.19 1d1zC1 GLU 3017 HG3 0.01 0.27 0.03 -0.04 2.34 2.60 1d1zC1 LYS 3018 H -0.01 0.57 -0.13 -0.55 8.42 8.28 1d1zC1 LYS 3018 HA -0.02 0.01 0.33 -0.75 4.32 3.89 1d1zC1 LYS 3018 HB2 -0.02 0.07 0.16 -0.04 1.87 2.04 1d1zC1 LYS 3018 HB3 -0.02 -0.01 -0.05 -0.04 1.79 1.66 1d1zC1 LYS 3018 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.40 1d1zC1 LYS 3018 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 1d1zC1 LYS 3018 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 1d1zC1 LYS 3018 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.60 1d1zC1 LYS 3018 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1d1zC1 LYS 3018 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1d1zC1 LEU 3019 H -0.03 0.52 -0.25 -0.55 8.37 8.06 1d1zC1 LEU 3019 HA -0.03 0.02 0.42 -0.75 4.35 4.00 1d1zC1 LEU 3019 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.60 1d1zC1 LEU 3019 HB3 -0.05 0.13 0.14 -0.04 1.64 1.82 1d1zC1 LEU 3019 HG -0.06 0.01 -0.20 -0.04 1.64 1.35 1d1zC1 LEU 3019 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1d1zC1 LEU 3019 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 1d1zC1 LEU 3020 H 0.00 0.54 -0.12 -0.55 8.37 8.25 1d1zC1 LEU 3020 HA 0.02 0.02 0.30 -0.75 4.35 3.94 1d1zC1 LEU 3020 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 1d1zC1 LEU 3020 HB3 0.07 -0.08 -0.15 -0.04 1.64 1.44 1d1zC1 LEU 3020 HG 0.03 0.10 -0.05 -0.04 1.64 1.68 1d1zC1 LEU 3020 HD13 0.09 -0.02 -0.28 -0.04 0.93 0.67 1d1zC1 LEU 3020 HD23 0.07 -0.01 -0.28 -0.04 0.89 0.64 1d1zC1 LEU 3021 H 0.01 0.70 -0.15 -0.55 8.37 8.37 1d1zC1 LEU 3021 HA 0.01 -0.06 0.28 -0.75 4.35 3.83 1d1zC1 LEU 3021 HB2 -0.02 0.09 0.06 -0.04 1.64 1.74 1d1zC1 LEU 3021 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1d1zC1 LEU 3021 HG -0.00 0.05 0.00 -0.04 1.64 1.65 1d1zC1 LEU 3021 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.72 1d1zC1 LEU 3021 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.69 1d1zC1 ALA 3022 H -0.01 0.43 -0.41 -0.55 8.40 7.87 1d1zC1 ALA 3022 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 1d1zC1 ALA 3022 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1d1zC1 THR 3023 H -0.00 0.38 -0.32 -0.55 8.28 7.79 1d1zC1 THR 3023 HA -0.02 0.03 0.33 -0.75 4.39 3.98 1d1zC1 THR 3023 HB -0.01 -0.05 0.06 -0.04 4.32 4.27 1d1zC1 THR 3023 HG23 -0.00 0.05 0.05 -0.04 1.22 1.27 1d1zC1 GLY 3024 H 0.01 0.32 -0.28 -0.55 8.43 7.94 1d1zC1 GLY 3024 HA2 0.02 -0.04 0.26 -0.51 4.01 3.73 1d1zC1 GLY 3024 HA3 0.00 0.08 0.32 -0.51 4.01 3.90 1d1zC1 LEU 3025 H 0.04 0.12 -0.37 -0.55 8.37 7.62 1d1zC1 LEU 3025 HA 0.04 0.20 1.05 -0.75 4.35 4.89 1d1zC1 LEU 3025 HB2 0.03 -0.07 0.00 -0.04 1.64 1.56 1d1zC1 LEU 3025 HB3 0.00 0.09 -0.10 -0.04 1.64 1.59 1d1zC1 LEU 3025 HG -0.07 0.21 -0.17 -0.04 1.64 1.57 1d1zC1 LEU 3025 HD13 -0.41 -0.01 -0.04 -0.04 0.93 0.43 1d1zC1 LEU 3025 HD23 -0.08 0.03 -0.02 -0.04 0.89 0.78 1d1zC1 ASP 3026 H 0.14 0.16 0.09 -0.55 8.40 8.24 1d1zC1 ASP 3026 HA 0.20 0.05 0.39 -0.75 4.63 4.52 1d1zC1 ASP 3026 HB2 0.20 0.03 0.13 -0.04 2.71 3.04 1d1zC1 ASP 3026 HB3 0.26 0.09 0.03 -0.04 2.70 3.04 1d1zC1 GLY 3027 H 0.20 0.74 0.39 -0.55 8.43 9.21 1d1zC1 GLY 3027 HA2 0.10 0.08 0.33 -0.51 4.01 4.01 1d1zC1 GLY 3027 HA3 0.11 0.13 0.58 -0.51 4.01 4.33 1d1zC1 SER 3028 H 0.24 0.45 -0.20 -0.55 8.46 8.41 1d1zC1 SER 3028 HA 0.27 0.24 0.78 -0.75 4.49 5.04 1d1zC1 SER 3028 HB2 0.14 -0.07 0.17 -0.04 3.95 4.16 1d1zC1 SER 3028 HB3 0.10 -0.00 0.04 -0.04 3.93 4.03 1d1zC1 TYR 3029 H -0.03 0.47 0.36 -0.55 8.29 8.54 1d1zC1 TYR 3029 HA 0.08 0.26 0.98 -0.75 4.56 5.13 1d1zC1 TYR 3029 HB2 0.05 0.04 0.07 -0.04 3.06 3.17 1d1zC1 TYR 3029 HB3 0.05 0.02 -0.31 -0.04 2.98 2.71 1d1zC1 TYR 3029 HD2 0.02 0.09 -0.17 -0.04 7.15 7.05 1d1zC1 TYR 3029 HE2 -0.03 -0.02 -0.35 -0.04 6.85 6.41 1d1zC1 LEU 3030 H 0.19 0.60 0.43 -0.55 8.37 9.05 1d1zC1 LEU 3030 HA 0.01 0.12 0.61 -0.75 4.35 4.34 1d1zC1 LEU 3030 HB2 0.21 0.16 0.22 -0.04 1.64 2.19 1d1zC1 LEU 3030 HB3 0.06 0.08 0.13 -0.04 1.64 1.87 1d1zC1 LEU 3030 HG 0.08 -0.04 -0.04 -0.04 1.64 1.60 1d1zC1 LEU 3030 HD13 0.10 -0.02 -0.29 -0.04 0.93 0.67 1d1zC1 LEU 3030 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1d1zC1 LEU 3031 H 0.10 0.73 0.27 -0.55 8.37 8.93 1d1zC1 LEU 3031 HA 0.14 0.29 1.03 -0.75 4.35 5.05 1d1zC1 LEU 3031 HB2 0.05 -0.05 -0.13 -0.04 1.64 1.48 1d1zC1 LEU 3031 HB3 0.15 -0.06 -0.01 -0.04 1.64 1.67 1d1zC1 LEU 3031 HG 0.13 0.05 -0.13 -0.04 1.64 1.65 1d1zC1 LEU 3031 HD13 0.02 0.02 -0.24 -0.04 0.93 0.69 1d1zC1 LEU 3031 HD23 -0.41 -0.02 -0.13 -0.04 0.89 0.30 1d1zC1 ARG 3032 H 0.20 0.55 0.34 -0.55 8.46 8.99 1d1zC1 ARG 3032 HA 0.19 0.31 0.87 -0.75 4.34 4.95 1d1zC1 ARG 3032 HB2 0.09 0.05 0.13 -0.04 1.90 2.13 1d1zC1 ARG 3032 HB3 0.10 0.02 -0.11 -0.04 1.80 1.77 1d1zC1 ARG 3032 HG2 0.11 0.07 -0.03 -0.04 1.67 1.78 1d1zC1 ARG 3032 HG3 0.11 0.03 -0.28 -0.04 1.67 1.48 1d1zC1 ARG 3032 HD2 0.05 0.02 -0.25 -0.04 3.22 3.00 1d1zC1 ARG 3032 HD3 0.05 -0.01 -0.11 -0.04 3.22 3.11 1d1zC1 ASP 3033 H 0.19 0.16 0.21 -0.55 8.40 8.42 1d1zC1 ASP 3033 HA 0.13 0.15 0.72 -0.75 4.63 4.88 1d1zC1 ASP 3033 HB2 0.08 -0.01 0.11 -0.04 2.71 2.85 1d1zC1 ASP 3033 HB3 0.03 0.13 0.01 -0.04 2.70 2.83 1d1zC1 SER 3034 H -0.06 0.72 0.30 -0.55 8.46 8.88 1d1zC1 SER 3034 HA 0.03 0.01 0.60 -0.75 4.49 4.39 1d1zC1 SER 3034 HB2 0.02 0.06 -0.20 -0.04 3.95 3.78 1d1zC1 SER 3034 HB3 -0.04 0.29 0.08 -0.04 3.93 4.22 1d1zC1 GLU 3035 H 0.02 0.13 0.15 -0.55 8.60 8.35 1d1zC1 GLU 3035 HA 0.00 0.19 0.63 -0.75 4.29 4.36 1d1zC1 GLU 3035 HB2 0.01 -0.02 0.05 -0.04 2.09 2.08 1d1zC1 GLU 3035 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1d1zC1 GLU 3035 HG2 0.01 0.10 -0.03 -0.04 2.34 2.38 1d1zC1 GLU 3035 HG3 0.02 0.04 0.08 -0.04 2.34 2.43 1d1zC1 SER 3036 H 0.00 -0.04 -0.12 -0.55 8.46 7.76 1d1zC1 SER 3036 HA 0.00 0.18 0.67 -0.75 4.49 4.59 1d1zC1 SER 3036 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 1d1zC1 SER 3036 HB3 0.00 0.06 -0.04 -0.04 3.93 3.91 1d1zC1 VAL 3037 H -0.01 -0.01 -0.26 -0.55 8.24 7.41 1d1zC1 VAL 3037 HA -0.01 0.29 0.94 -0.75 4.13 4.60 1d1zC1 VAL 3037 HB -0.01 -0.10 0.09 -0.04 2.12 2.06 1d1zC1 VAL 3037 HG13 -0.01 0.05 -0.10 -0.04 0.97 0.87 1d1zC1 VAL 3037 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.69 1d1zC1 PRO 3038 HA -0.04 0.03 0.49 -0.51 4.44 4.40 1d1zC1 PRO 3038 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 1d1zC1 PRO 3038 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 1d1zC1 PRO 3038 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1d1zC1 PRO 3038 HG3 -0.01 0.05 0.01 -0.04 2.03 2.05 1d1zC1 PRO 3038 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 1d1zC1 PRO 3038 HD3 -0.01 0.23 -0.19 -0.04 3.65 3.63 1d1zC1 GLY 3039 H -0.11 0.12 0.24 -0.55 8.43 8.14 1d1zC1 GLY 3039 HA2 -0.15 -0.03 0.38 -0.51 4.01 3.69 1d1zC1 GLY 3039 HA3 -0.06 0.08 0.43 -0.51 4.01 3.95 1d1zC1 VAL 3040 H -0.13 0.42 -0.23 -0.55 8.24 7.76 1d1zC1 VAL 3040 HA 0.01 0.14 0.91 -0.75 4.13 4.44 1d1zC1 VAL 3040 HB -0.03 0.11 0.13 -0.04 2.12 2.29 1d1zC1 VAL 3040 HG13 0.07 0.01 -0.01 -0.04 0.97 0.99 1d1zC1 VAL 3040 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.88 1d1zC1 TYR 3041 H 0.25 0.75 0.44 -0.55 8.29 9.18 1d1zC1 TYR 3041 HA 0.10 0.10 1.17 -0.75 4.56 5.18 1d1zC1 TYR 3041 HB2 0.09 -0.02 0.05 -0.04 3.06 3.14 1d1zC1 TYR 3041 HB3 0.07 0.03 0.09 -0.04 2.98 3.14 1d1zC1 TYR 3041 HD2 0.27 0.06 -0.19 -0.04 7.15 7.25 1d1zC1 TYR 3041 HE2 0.17 -0.01 -0.09 -0.04 6.85 6.88 1d1zC1 CYS 3042 H 0.24 0.69 0.28 -0.55 8.50 9.16 1d1zC1 CYS 3042 HA 0.11 0.23 0.91 -0.75 4.58 5.08 1d1zC1 CYS 3042 HB2 0.10 -0.03 -0.05 -0.04 2.97 2.95 1d1zC1 CYS 3042 HB3 0.07 0.03 -0.16 -0.04 2.97 2.86 1d1zC1 LEU 3043 H 0.11 0.77 0.26 -0.55 8.37 8.96 1d1zC1 LEU 3043 HA 0.10 0.20 0.90 -0.75 4.35 4.80 1d1zC1 LEU 3043 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 1d1zC1 LEU 3043 HB3 0.06 0.04 0.21 -0.04 1.64 1.90 1d1zC1 LEU 3043 HG 0.07 0.01 -0.26 -0.04 1.64 1.42 1d1zC1 LEU 3043 HD13 0.04 0.04 -0.09 -0.04 0.93 0.88 1d1zC1 LEU 3043 HD23 -0.35 -0.01 -0.10 -0.04 0.89 0.39 1d1zC1 CYS 3044 H 0.14 0.76 0.39 -0.55 8.50 9.25 1d1zC1 CYS 3044 HA 0.09 0.33 1.06 -0.75 4.58 5.31 1d1zC1 CYS 3044 HB2 0.10 -0.02 0.05 -0.04 2.97 3.06 1d1zC1 CYS 3044 HB3 0.07 -0.02 -0.09 -0.04 2.97 2.89 1d1zC1 VAL 3045 H 0.17 0.57 0.36 -0.55 8.24 8.79 1d1zC1 VAL 3045 HA 0.21 0.36 1.02 -0.75 4.13 4.97 1d1zC1 VAL 3045 HB 0.24 -0.10 0.07 -0.04 2.12 2.29 1d1zC1 VAL 3045 HG13 0.10 0.06 -0.14 -0.04 0.97 0.95 1d1zC1 VAL 3045 HG23 0.17 0.02 -0.27 -0.04 0.95 0.82 1d1zC1 LEU 3046 H 0.19 0.64 0.27 -0.55 8.37 8.93 1d1zC1 LEU 3046 HA 0.23 0.21 0.77 -0.75 4.35 4.81 1d1zC1 LEU 3046 HB2 0.13 -0.00 -0.04 -0.04 1.64 1.68 1d1zC1 LEU 3046 HB3 0.16 0.09 0.16 -0.04 1.64 2.01 1d1zC1 LEU 3046 HG 0.15 -0.16 -0.41 -0.04 1.64 1.18 1d1zC1 LEU 3046 HD13 0.10 0.04 -0.32 -0.04 0.93 0.72 1d1zC1 LEU 3046 HD23 0.07 0.09 -0.20 -0.04 0.89 0.82 1d1zC1 TYR 3047 H 0.38 0.74 0.21 -0.55 8.29 9.07 1d1zC1 TYR 3047 HA 0.07 -0.02 0.58 -0.75 4.56 4.43 1d1zC1 TYR 3047 HB2 -0.08 0.09 -0.14 -0.04 3.06 2.89 1d1zC1 TYR 3047 HB3 -0.05 0.03 -0.02 -0.04 2.98 2.89 1d1zC1 TYR 3047 HD2 -0.18 -0.02 -0.04 -0.04 7.15 6.87 1d1zC1 TYR 3047 HE2 -0.26 0.00 -0.04 -0.04 6.85 6.52 1d1zC1 HIS 3048 H -0.04 0.16 0.08 -0.55 8.41 8.07 1d1zC1 HIS 3048 HA -0.10 0.06 0.31 -0.75 4.63 4.14 1d1zC1 HIS 3048 HB2 -0.30 0.12 -0.06 -0.04 3.26 2.99 1d1zC1 HIS 3048 HB3 -0.09 0.03 0.22 -0.04 3.20 3.32 1d1zC1 HIS 3048 HD2 -0.23 0.02 -0.01 -0.04 6.97 6.70 1d1zC1 HIS 3048 HE1 -0.02 0.02 0.02 -0.04 7.75 7.73 1d1zC1 GLY 3049 H 0.12 0.03 -0.35 -0.55 8.43 7.68 1d1zC1 GLY 3049 HA2 0.00 0.02 0.22 -0.51 4.01 3.74 1d1zC1 GLY 3049 HA3 -0.03 0.16 0.32 -0.51 4.01 3.96 1d1zC1 TYR 3050 H 0.33 0.42 -0.45 -0.55 8.29 8.04 1d1zC1 TYR 3050 HA -0.00 0.16 0.90 -0.75 4.56 4.86 1d1zC1 TYR 3050 HB2 0.19 0.12 0.02 -0.04 3.06 3.35 1d1zC1 TYR 3050 HB3 -0.24 0.02 -0.07 -0.04 2.98 2.65 1d1zC1 TYR 3050 HD2 -0.01 0.10 -0.03 -0.04 7.15 7.17 1d1zC1 TYR 3050 HE2 0.00 -0.02 0.00 -0.04 6.85 6.79 1d1zC1 ILE 3051 H 0.03 0.16 0.13 -0.55 8.25 8.01 1d1zC1 ILE 3051 HA 0.17 0.26 0.87 -0.75 4.18 4.72 1d1zC1 ILE 3051 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 1d1zC1 ILE 3051 HG12 0.01 -0.00 -0.05 -0.04 1.49 1.40 1d1zC1 ILE 3051 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 1d1zC1 ILE 3051 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 1d1zC1 ILE 3051 HD13 0.07 0.02 -0.23 -0.04 0.88 0.69 1d1zC1 TYR 3052 H 0.30 0.77 0.35 -0.55 8.29 9.16 1d1zC1 TYR 3052 HA -0.14 0.13 0.85 -0.75 4.56 4.65 1d1zC1 TYR 3052 HB2 0.05 0.04 0.18 -0.04 3.06 3.29 1d1zC1 TYR 3052 HB3 -0.34 -0.01 0.00 -0.04 2.98 2.59 1d1zC1 TYR 3052 HD2 0.06 0.09 -0.06 -0.04 7.15 7.21 1d1zC1 TYR 3052 HE2 0.16 0.10 -0.04 -0.04 6.85 7.03 1d1zC1 THR 3053 H -0.30 0.23 0.13 -0.55 8.28 7.79 1d1zC1 THR 3053 HA -0.09 0.28 0.91 -0.75 4.39 4.73 1d1zC1 THR 3053 HB -0.10 -0.00 0.11 -0.04 4.32 4.28 1d1zC1 THR 3053 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.96 1d1zC1 TYR 3054 H 0.04 0.81 0.33 -0.55 8.29 8.92 1d1zC1 TYR 3054 HA 0.00 0.19 1.00 -0.75 4.56 4.99 1d1zC1 TYR 3054 HB2 -0.11 -0.06 0.14 -0.04 3.06 2.99 1d1zC1 TYR 3054 HB3 -0.10 0.13 0.00 -0.04 2.98 2.98 1d1zC1 TYR 3054 HD2 -0.03 0.17 0.00 -0.04 7.15 7.25 1d1zC1 TYR 3054 HE2 0.01 0.02 -0.05 -0.04 6.85 6.80 1d1zC1 ARG 3055 H 0.10 0.20 0.23 -0.55 8.46 8.43 1d1zC1 ARG 3055 HA 0.10 0.21 0.71 -0.75 4.34 4.60 1d1zC1 ARG 3055 HB2 0.07 -0.02 0.20 -0.04 1.90 2.11 1d1zC1 ARG 3055 HB3 0.07 0.03 0.06 -0.04 1.80 1.92 1d1zC1 ARG 3055 HG2 0.04 -0.02 0.00 -0.04 1.67 1.65 1d1zC1 ARG 3055 HG3 0.04 0.01 0.04 -0.04 1.67 1.72 1d1zC1 ARG 3055 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1d1zC1 ARG 3055 HD3 0.05 0.11 -0.02 -0.04 3.22 3.32 1d1zC1 VAL 3056 H 0.17 0.71 0.38 -0.55 8.24 8.94 1d1zC1 VAL 3056 HA 0.17 0.34 1.11 -0.75 4.13 4.99 1d1zC1 VAL 3056 HB 0.20 -0.11 0.01 -0.04 2.12 2.19 1d1zC1 VAL 3056 HG13 0.27 -0.01 -0.19 -0.04 0.97 1.00 1d1zC1 VAL 3056 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 1d1zC1 SER 3057 H 0.23 0.53 0.35 -0.55 8.46 9.03 1d1zC1 SER 3057 HA 0.29 0.16 0.96 -0.75 4.49 5.15 1d1zC1 SER 3057 HB2 0.02 0.09 0.10 -0.04 3.95 4.12 1d1zC1 SER 3057 HB3 0.09 -0.02 -0.12 -0.04 3.93 3.84 1d1zC1 GLN 3058 H -0.28 0.23 0.21 -0.55 8.47 8.09 1d1zC1 GLN 3058 HA -0.70 0.41 0.85 -0.75 4.36 4.16 1d1zC1 GLN 3058 HB2 -3.25 -0.05 -0.11 -0.04 2.15 -1.30 1d1zC1 GLN 3058 HB3 -0.81 0.01 0.11 -0.04 2.02 1.28 1d1zC1 GLN 3058 HG2 -0.47 0.16 -0.20 -0.04 2.40 1.85 1d1zC1 GLN 3058 HG3 -0.97 0.04 -0.45 -0.04 2.39 0.97 1d1zC1 GLN 3058 HE21 0.09 -0.05 0.02 -0.04 6.97 6.99 1d1zC1 GLN 3058 HE22 -0.30 0.32 0.04 -0.04 7.69 7.71 1d1zC1 THR 3059 H -0.24 0.58 0.25 -0.55 8.28 8.32 1d1zC1 THR 3059 HA -0.09 0.18 0.43 -0.75 4.39 4.16 1d1zC1 THR 3059 HB -0.10 -0.13 0.19 -0.04 4.32 4.24 1d1zC1 THR 3059 HG23 -0.03 0.09 -0.02 -0.04 1.22 1.21 1d1zC1 GLU 3060 H -0.08 0.17 0.16 -0.55 8.60 8.31 1d1zC1 GLU 3060 HA -0.06 0.13 0.40 -0.75 4.29 4.00 1d1zC1 GLU 3060 HB2 -0.05 0.06 0.07 -0.04 2.09 2.14 1d1zC1 GLU 3060 HB3 -0.05 0.03 0.15 -0.04 1.99 2.08 1d1zC1 GLU 3060 HG2 -0.08 -0.00 0.01 -0.04 2.34 2.23 1d1zC1 GLU 3060 HG3 -0.06 0.06 -0.01 -0.04 2.34 2.29 1d1zC1 THR 3061 H -0.10 -0.07 -0.36 -0.55 8.28 7.20 1d1zC1 THR 3061 HA -0.06 0.23 0.65 -0.75 4.39 4.47 1d1zC1 THR 3061 HB -0.05 0.05 0.11 -0.04 4.32 4.39 1d1zC1 THR 3061 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 1d1zC1 GLY 3062 H -0.14 0.30 -0.29 -0.55 8.43 7.75 1d1zC1 GLY 3062 HA2 -0.20 0.10 0.20 -0.51 4.01 3.60 1d1zC1 GLY 3062 HA3 -0.07 0.15 0.34 -0.51 4.01 3.92 1d1zC1 SER 3063 H -0.13 -0.08 -0.07 -0.55 8.46 7.63 1d1zC1 SER 3063 HA 0.04 0.33 0.84 -0.75 4.49 4.95 1d1zC1 SER 3063 HB2 -0.02 -0.09 -0.01 -0.04 3.95 3.78 1d1zC1 SER 3063 HB3 0.19 -0.02 -0.09 -0.04 3.93 3.97 1d1zC1 TRP 3064 H 0.42 0.94 0.41 -0.55 7.97 9.19 1d1zC1 TRP 3064 HA 0.15 0.35 0.96 -0.75 4.62 5.32 1d1zC1 TRP 3064 HB2 0.20 -0.07 0.01 -0.04 3.23 3.33 1d1zC1 TRP 3064 HB3 0.10 -0.00 -0.11 -0.04 3.23 3.18 1d1zC1 TRP 3064 HD1 0.09 0.12 -0.33 -0.04 7.22 7.06 1d1zC1 TRP 3064 HE1 0.02 0.06 0.02 -0.04 10.20 10.26 1d1zC1 TRP 3064 HE3 0.08 0.06 -0.29 -0.04 7.59 7.39 1d1zC1 TRP 3064 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 1d1zC1 TRP 3064 HZ3 0.28 0.06 -0.18 -0.04 7.13 7.26 1d1zC1 TRP 3064 HH2 0.26 0.05 -0.04 -0.04 7.19 7.42 1d1zC1 SER 3065 H 0.30 0.58 0.40 -0.55 8.46 9.20 1d1zC1 SER 3065 HA 0.26 0.17 0.66 -0.75 4.49 4.82 1d1zC1 SER 3065 HB2 -0.29 0.10 0.15 -0.04 3.95 3.88 1d1zC1 SER 3065 HB3 -0.57 -0.02 -0.07 -0.04 3.93 3.23 1d1zC1 ALA 3066 H 0.15 0.23 0.18 -0.55 8.40 8.42 1d1zC1 ALA 3066 HA 0.05 0.32 1.09 -0.75 4.34 5.05 1d1zC1 ALA 3066 HB3 -0.23 0.00 -0.07 -0.04 1.41 1.07 1d1zC1 GLU 3067 H 0.06 0.63 0.24 -0.55 8.60 8.98 1d1zC1 GLU 3067 HA 0.04 0.06 0.65 -0.75 4.29 4.28 1d1zC1 GLU 3067 HB2 0.08 -0.11 0.29 -0.04 2.09 2.31 1d1zC1 GLU 3067 HB3 0.06 0.05 0.07 -0.04 1.99 2.14 1d1zC1 GLU 3067 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 1d1zC1 GLU 3067 HG3 0.06 0.03 -0.01 -0.04 2.34 2.38 1d1zC1 THR 3068 H 0.04 0.12 0.09 -0.55 8.28 7.98 1d1zC1 THR 3068 HA 0.05 0.12 0.63 -0.75 4.39 4.43 1d1zC1 THR 3068 HB -0.02 0.02 0.14 -0.04 4.32 4.43 1d1zC1 THR 3068 HG23 0.03 0.08 -0.20 -0.04 1.22 1.09 1d1zC1 ALA 3069 H 0.03 0.28 0.21 -0.55 8.40 8.38 1d1zC1 ALA 3069 HA 0.07 0.11 0.65 -0.75 4.34 4.41 1d1zC1 ALA 3069 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 1d1zC1 PRO 3070 HA 0.03 0.03 0.54 -0.51 4.44 4.53 1d1zC1 PRO 3070 HB2 0.02 0.01 0.04 -0.04 2.28 2.31 1d1zC1 PRO 3070 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1d1zC1 PRO 3070 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 1d1zC1 PRO 3070 HG3 0.03 0.06 0.11 -0.04 2.03 2.18 1d1zC1 PRO 3070 HD2 0.04 0.07 0.22 -0.04 3.68 3.97 1d1zC1 PRO 3070 HD3 0.05 0.19 0.26 -0.04 3.65 4.11 1d1zC1 GLY 3071 H 0.02 0.15 0.12 -0.55 8.43 8.18 1d1zC1 GLY 3071 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1d1zC1 GLY 3071 HA3 0.02 0.19 0.63 -0.51 4.01 4.34 1d1zC1 VAL 3072 H 0.02 0.37 -0.56 -0.55 8.24 7.52 1d1zC1 VAL 3072 HA 0.03 0.06 0.43 -0.75 4.13 3.91 1d1zC1 VAL 3072 HB 0.02 0.05 0.02 -0.04 2.12 2.17 1d1zC1 VAL 3072 HG13 0.02 0.01 -0.36 -0.04 0.97 0.61 1d1zC1 VAL 3072 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1d1zC1 HIS 3073 H 0.11 0.13 0.13 -0.55 8.41 8.24 1d1zC1 HIS 3073 HA 0.01 0.02 0.57 -0.75 4.63 4.47 1d1zC1 HIS 3073 HB2 -0.01 0.01 0.11 -0.04 3.26 3.33 1d1zC1 HIS 3073 HB3 -0.02 -0.00 0.15 -0.04 3.20 3.28 1d1zC1 HIS 3073 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 1d1zC1 HIS 3073 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 1d1zC1 LYS 3074 H -0.34 0.08 0.19 -0.55 8.42 7.79 1d1zC1 LYS 3074 HA -0.11 0.07 0.35 -0.75 4.32 3.88 1d1zC1 LYS 3074 HB2 -0.12 0.03 0.12 -0.04 1.87 1.86 1d1zC1 LYS 3074 HB3 -0.17 -0.07 0.10 -0.04 1.79 1.61 1d1zC1 LYS 3074 HG2 -0.80 -0.00 -0.27 -0.04 1.46 0.35 1d1zC1 LYS 3074 HG3 -0.22 0.08 0.04 -0.04 1.46 1.33 1d1zC1 LYS 3074 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1d1zC1 LYS 3074 HD3 -0.07 -0.06 -0.10 -0.04 1.68 1.41 1d1zC1 LYS 3074 HE2 0.00 -0.07 -0.13 -0.04 2.99 2.75 1d1zC1 LYS 3074 HE3 -0.08 0.03 -0.22 -0.04 2.99 2.67 1d1zC1 ARG 3075 H -0.08 0.16 0.25 -0.55 8.46 8.25 1d1zC1 ARG 3075 HA -0.12 0.12 0.83 -0.75 4.34 4.42 1d1zC1 ARG 3075 HB2 0.09 -0.03 0.08 -0.04 1.90 2.00 1d1zC1 ARG 3075 HB3 -0.44 0.00 0.05 -0.04 1.80 1.37 1d1zC1 ARG 3075 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.58 1d1zC1 ARG 3075 HG3 0.00 0.14 0.02 -0.04 1.67 1.79 1d1zC1 ARG 3075 HD2 -0.04 0.04 0.01 -0.04 3.22 3.19 1d1zC1 ARG 3075 HD3 -0.06 0.00 0.02 -0.04 3.22 3.14 1d1zC1 TYR 3076 H -0.18 0.19 0.21 -0.55 8.29 7.96 1d1zC1 TYR 3076 HA 0.07 0.43 1.01 -0.75 4.56 5.31 1d1zC1 TYR 3076 HB2 -0.10 -0.02 0.02 -0.04 3.06 2.92 1d1zC1 TYR 3076 HB3 -0.02 -0.08 -0.10 -0.04 2.98 2.74 1d1zC1 TYR 3076 HD2 -0.02 0.01 -0.22 -0.04 7.15 6.87 1d1zC1 TYR 3076 HE2 -0.04 0.01 -0.15 -0.04 6.85 6.63 1d1zC1 PHE 3077 H 0.42 0.53 0.31 -0.55 8.34 9.04 1d1zC1 PHE 3077 HA 0.14 0.14 0.91 -0.75 4.62 5.06 1d1zC1 PHE 3077 HB2 0.22 0.01 -0.03 -0.04 3.15 3.31 1d1zC1 PHE 3077 HB3 0.12 -0.05 -0.02 -0.04 3.06 3.07 1d1zC1 PHE 3077 HD2 0.09 0.05 -0.18 -0.04 7.28 7.20 1d1zC1 PHE 3077 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 1d1zC1 PHE 3077 HZ -0.15 0.05 -0.05 -0.04 7.32 7.13 1d1zC1 ARG 3078 H 0.22 0.19 0.18 -0.55 8.46 8.50 1d1zC1 ARG 3078 HA 0.23 0.18 0.63 -0.75 4.34 4.63 1d1zC1 ARG 3078 HB2 0.13 -0.03 0.11 -0.04 1.90 2.06 1d1zC1 ARG 3078 HB3 0.12 0.06 0.09 -0.04 1.80 2.03 1d1zC1 ARG 3078 HG2 0.07 0.06 0.00 -0.04 1.67 1.76 1d1zC1 ARG 3078 HG3 0.09 -0.06 0.03 -0.04 1.67 1.69 1d1zC1 ARG 3078 HD2 0.04 0.03 0.03 -0.04 3.22 3.28 1d1zC1 ARG 3078 HD3 0.07 -0.02 0.05 -0.04 3.22 3.28 1d1zC1 LYS 3079 H 0.25 0.05 -0.04 -0.55 8.42 8.12 1d1zC1 LYS 3079 HA 0.10 0.30 1.01 -0.75 4.32 4.98 1d1zC1 LYS 3079 HB2 0.04 -0.12 0.08 -0.04 1.87 1.84 1d1zC1 LYS 3079 HB3 -0.01 0.00 0.07 -0.04 1.79 1.82 1d1zC1 LYS 3079 HG2 0.08 0.15 -0.17 -0.04 1.46 1.48 1d1zC1 LYS 3079 HG3 0.09 -0.06 -0.09 -0.04 1.46 1.37 1d1zC1 LYS 3079 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 1d1zC1 LYS 3079 HD3 0.03 0.07 -0.01 -0.04 1.68 1.72 1d1zC1 LYS 3079 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 1d1zC1 LYS 3079 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1d1zC1 ILE 3080 H -0.40 0.29 0.12 -0.55 8.25 7.71 1d1zC1 ILE 3080 HA -0.48 0.09 0.40 -0.75 4.18 3.43 1d1zC1 ILE 3080 HB -1.72 0.08 0.06 -0.04 1.89 0.28 1d1zC1 ILE 3080 HG12 -0.86 0.06 -0.07 -0.04 1.49 0.58 1d1zC1 ILE 3080 HG13 -0.48 -0.04 -0.10 -0.04 1.21 0.55 1d1zC1 ILE 3080 HG23 -0.50 0.02 0.02 -0.04 0.93 0.42 1d1zC1 ILE 3080 HD13 -0.74 0.01 -0.08 -0.04 0.88 0.03 1d1zC1 LYS 3081 H -0.18 0.13 -0.14 -0.55 8.42 7.68 1d1zC1 LYS 3081 HA -0.14 0.10 0.43 -0.75 4.32 3.95 1d1zC1 LYS 3081 HB2 -0.06 0.01 -0.01 -0.04 1.87 1.76 1d1zC1 LYS 3081 HB3 -0.06 0.06 0.07 -0.04 1.79 1.81 1d1zC1 LYS 3081 HG2 -0.11 0.03 0.03 -0.04 1.46 1.37 1d1zC1 LYS 3081 HG3 -0.12 -0.09 0.07 -0.04 1.46 1.28 1d1zC1 LYS 3081 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.60 1d1zC1 LYS 3081 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1d1zC1 LYS 3081 HE2 -0.08 0.01 0.03 -0.04 2.99 2.90 1d1zC1 LYS 3081 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1d1zC1 ASN 3082 H -0.07 0.19 -0.45 -0.55 8.53 7.66 1d1zC1 ASN 3082 HA -0.05 0.12 0.52 -0.75 4.76 4.59 1d1zC1 ASN 3082 HB2 0.16 0.01 0.11 -0.04 2.88 3.12 1d1zC1 ASN 3082 HB3 0.18 0.05 0.04 -0.04 2.79 3.02 1d1zC1 ASN 3082 HD21 0.06 0.05 0.01 -0.04 7.03 7.10 1d1zC1 ASN 3082 HD22 0.12 -0.08 0.06 -0.04 7.74 7.81 1d1zC1 LEU 3083 H -0.30 0.33 -0.12 -0.55 8.37 7.74 1d1zC1 LEU 3083 HA -1.91 0.07 0.48 -0.75 4.35 2.24 1d1zC1 LEU 3083 HB2 -0.34 -0.03 -0.00 -0.04 1.64 1.23 1d1zC1 LEU 3083 HB3 -0.30 0.13 0.10 -0.04 1.64 1.53 1d1zC1 LEU 3083 HG -0.16 0.01 -0.09 -0.04 1.64 1.36 1d1zC1 LEU 3083 HD13 0.19 0.01 -0.32 -0.04 0.93 0.76 1d1zC1 LEU 3083 HD23 -0.15 0.00 -0.34 -0.04 0.89 0.36 1d1zC1 ILE 3084 H -0.22 0.42 -0.24 -0.55 8.25 7.65 1d1zC1 ILE 3084 HA -0.10 0.03 0.25 -0.75 4.18 3.60 1d1zC1 ILE 3084 HB -0.09 0.07 0.10 -0.04 1.89 1.93 1d1zC1 ILE 3084 HG12 -0.17 0.09 -0.03 -0.04 1.49 1.34 1d1zC1 ILE 3084 HG13 -0.07 -0.07 -0.10 -0.04 1.21 0.93 1d1zC1 ILE 3084 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 1d1zC1 ILE 3084 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.67 1d1zC1 SER 3085 H -0.12 0.42 -0.19 -0.55 8.46 8.02 1d1zC1 SER 3085 HA -0.07 0.05 0.38 -0.75 4.49 4.10 1d1zC1 SER 3085 HB2 -0.07 0.00 0.17 -0.04 3.95 4.02 1d1zC1 SER 3085 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.85 1d1zC1 ALA 3086 H -0.21 0.47 -0.26 -0.55 8.40 7.86 1d1zC1 ALA 3086 HA -0.11 0.01 0.41 -0.75 4.34 3.90 1d1zC1 ALA 3086 HB3 -0.16 0.01 0.09 -0.04 1.41 1.30 1d1zC1 PHE 3087 H -0.07 0.42 -0.31 -0.55 8.34 7.83 1d1zC1 PHE 3087 HA -0.15 0.09 0.49 -0.75 4.62 4.30 1d1zC1 PHE 3087 HB2 -0.25 0.10 0.08 -0.04 3.15 3.04 1d1zC1 PHE 3087 HB3 -0.24 -0.10 0.10 -0.04 3.06 2.78 1d1zC1 PHE 3087 HD2 -0.25 0.10 -0.06 -0.04 7.28 7.03 1d1zC1 PHE 3087 HE2 -0.12 -0.01 -0.12 -0.04 7.38 7.08 1d1zC1 PHE 3087 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 1d1zC1 GLN 3088 H -0.10 0.41 -0.50 -0.55 8.47 7.73 1d1zC1 GLN 3088 HA -0.14 0.15 0.74 -0.75 4.36 4.36 1d1zC1 GLN 3088 HB2 -0.08 0.15 0.13 -0.04 2.15 2.31 1d1zC1 GLN 3088 HB3 -0.08 -0.06 0.14 -0.04 2.02 1.98 1d1zC1 GLN 3088 HG2 -0.13 0.16 -0.03 -0.04 2.40 2.36 1d1zC1 GLN 3088 HG3 -0.14 0.10 -0.04 -0.04 2.39 2.27 1d1zC1 GLN 3088 HE21 0.03 -0.09 -0.13 -0.04 6.97 6.74 1d1zC1 GLN 3088 HE22 0.03 -0.03 -0.21 -0.04 7.69 7.44 1d1zC1 LYS 3089 H -0.12 0.34 -0.25 -0.55 8.42 7.84 1d1zC1 LYS 3089 HA -0.07 0.13 0.83 -0.75 4.32 4.46 1d1zC1 LYS 3089 HB2 -0.11 0.13 0.09 -0.04 1.87 1.94 1d1zC1 LYS 3089 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.74 1d1zC1 LYS 3089 HG2 -0.06 -0.08 0.00 -0.04 1.46 1.28 1d1zC1 LYS 3089 HG3 -0.06 0.01 -0.15 -0.04 1.46 1.22 1d1zC1 LYS 3089 HD2 -0.09 -0.09 -0.03 -0.04 1.69 1.44 1d1zC1 LYS 3089 HD3 -0.10 0.09 0.16 -0.04 1.68 1.79 1d1zC1 LYS 3089 HE2 -0.05 -0.11 -0.08 -0.04 2.99 2.71 1d1zC1 LYS 3089 HE3 -0.05 -0.06 -0.05 -0.04 2.99 2.79 1d1zC1 PRO 3090 HA -0.08 0.07 0.46 -0.51 4.44 4.38 1d1zC1 PRO 3090 HB2 -0.05 -0.01 0.05 -0.04 2.28 2.23 1d1zC1 PRO 3090 HB3 -0.06 0.04 0.10 -0.04 2.02 2.06 1d1zC1 PRO 3090 HG2 -0.04 0.02 0.02 -0.04 2.03 1.98 1d1zC1 PRO 3090 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 1d1zC1 PRO 3090 HD2 -0.06 0.08 0.18 -0.04 3.68 3.85 1d1zC1 PRO 3090 HD3 -0.05 0.18 0.21 -0.04 3.65 3.94 1d1zC1 ASP 3091 H -0.07 0.12 0.14 -0.55 8.40 8.05 1d1zC1 ASP 3091 HA -0.05 -0.02 0.32 -0.75 4.63 4.12 1d1zC1 ASP 3091 HB2 -0.05 0.23 -0.11 -0.04 2.71 2.74 1d1zC1 ASP 3091 HB3 -0.04 -0.02 0.16 -0.04 2.70 2.76 1d1zC1 GLN 3092 H -0.08 0.05 -0.11 -0.55 8.47 7.79 1d1zC1 GLN 3092 HA -0.13 0.25 0.85 -0.75 4.36 4.58 1d1zC1 GLN 3092 HB2 -0.15 -0.06 -0.04 -0.04 2.15 1.86 1d1zC1 GLN 3092 HB3 -0.69 -0.05 0.05 -0.04 2.02 1.28 1d1zC1 GLN 3092 HG2 -0.17 0.15 -0.44 -0.04 2.40 1.90 1d1zC1 GLN 3092 HG3 -0.37 0.20 -0.04 -0.04 2.39 2.12 1d1zC1 GLN 3092 HE21 -0.10 -0.11 -0.07 -0.04 6.97 6.64 1d1zC1 GLN 3092 HE22 -0.11 0.37 -0.25 -0.04 7.69 7.65 1d1zC1 GLY 3093 H -0.04 0.04 -0.03 -0.55 8.43 7.86 1d1zC1 GLY 3093 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1d1zC1 GLY 3093 HA3 0.02 0.20 0.77 -0.51 4.01 4.50 1d1zC1 ILE 3094 H -0.05 0.06 -0.12 -0.55 8.25 7.59 1d1zC1 ILE 3094 HA -0.28 0.21 0.83 -0.75 4.18 4.18 1d1zC1 ILE 3094 HB -0.49 -0.09 0.08 -0.04 1.89 1.35 1d1zC1 ILE 3094 HG12 0.03 -0.06 -0.11 -0.04 1.49 1.32 1d1zC1 ILE 3094 HG13 -0.14 0.02 -0.35 -0.04 1.21 0.70 1d1zC1 ILE 3094 HG23 -1.04 0.02 -0.19 -0.04 0.93 -0.32 1d1zC1 ILE 3094 HD13 -0.19 0.02 -0.03 -0.04 0.88 0.63 1d1zC1 VAL 3095 H -0.09 0.14 0.07 -0.55 8.24 7.81 1d1zC1 VAL 3095 HA -0.26 0.07 0.11 -0.75 4.13 3.31 1d1zC1 VAL 3095 HB -0.43 -0.02 0.06 -0.04 2.12 1.68 1d1zC1 VAL 3095 HG13 -1.05 0.01 -0.07 -0.04 0.97 -0.18 1d1zC1 VAL 3095 HG23 -0.61 0.00 -0.03 -0.04 0.95 0.28 1d1zC1 ILE 3096 H -0.27 0.19 -0.15 -0.55 8.25 7.46 1d1zC1 ILE 3096 HA -0.26 0.13 0.57 -0.75 4.18 3.87 1d1zC1 ILE 3096 HB -0.77 -0.04 -0.26 -0.04 1.89 0.77 1d1zC1 ILE 3096 HG12 0.02 -0.10 -0.05 -0.04 1.49 1.33 1d1zC1 ILE 3096 HG13 -0.08 0.15 0.01 -0.04 1.21 1.26 1d1zC1 ILE 3096 HG23 -0.08 0.02 -0.14 -0.04 0.93 0.68 1d1zC1 ILE 3096 HD13 -0.15 -0.01 0.07 -0.04 0.88 0.75 1d1zC1 PRO 3097 HA -0.10 0.13 0.48 -0.51 4.44 4.45 1d1zC1 PRO 3097 HB2 -0.10 0.04 -0.21 -0.04 2.28 1.98 1d1zC1 PRO 3097 HB3 -0.09 0.14 -0.48 -0.04 2.02 1.54 1d1zC1 PRO 3097 HG2 -0.07 0.02 -0.12 -0.04 2.03 1.82 1d1zC1 PRO 3097 HG3 -0.09 -0.03 -0.31 -0.04 2.03 1.56 1d1zC1 PRO 3097 HD2 -0.08 0.09 0.10 -0.04 3.68 3.75 1d1zC1 PRO 3097 HD3 -0.12 0.06 0.09 -0.04 3.65 3.64 1d1zC1 LEU 3098 H -0.17 0.56 0.23 -0.55 8.37 8.44 1d1zC1 LEU 3098 HA -0.26 0.02 0.50 -0.75 4.35 3.87 1d1zC1 LEU 3098 HB2 -0.48 0.02 -0.10 -0.04 1.64 1.04 1d1zC1 LEU 3098 HB3 -1.74 -0.07 -0.11 -0.04 1.64 -0.32 1d1zC1 LEU 3098 HG -0.24 0.19 -0.01 -0.04 1.64 1.53 1d1zC1 LEU 3098 HD13 -0.48 0.00 -0.10 -0.04 0.93 0.30 1d1zC1 LEU 3098 HD23 -0.34 -0.02 -0.12 -0.04 0.89 0.38 1d1zC1 GLN 3099 H 0.06 0.49 0.30 -0.55 8.47 8.77 1d1zC1 GLN 3099 HA -0.20 0.20 1.00 -0.75 4.36 4.60 1d1zC1 GLN 3099 HB2 -0.33 0.02 0.07 -0.04 2.15 1.87 1d1zC1 GLN 3099 HB3 -1.10 -0.07 -0.06 -0.04 2.02 0.75 1d1zC1 GLN 3099 HG2 -0.21 -0.01 -0.14 -0.04 2.40 2.00 1d1zC1 GLN 3099 HG3 -0.14 0.12 -0.71 -0.04 2.39 1.62 1d1zC1 GLN 3099 HE21 0.03 -0.14 -0.12 -0.04 6.97 6.71 1d1zC1 GLN 3099 HE22 -0.04 0.40 -0.08 -0.04 7.69 7.92 1d1zC1 TYR 3100 H 0.26 0.49 0.11 -0.55 8.29 8.59 1d1zC1 TYR 3100 HA 0.07 0.24 0.96 -0.75 4.56 5.08 1d1zC1 TYR 3100 HB2 0.07 -0.08 0.05 -0.04 3.06 3.05 1d1zC1 TYR 3100 HB3 0.03 0.03 -0.00 -0.04 2.98 2.99 1d1zC1 TYR 3100 HD2 0.06 0.04 -0.16 -0.04 7.15 7.05 1d1zC1 TYR 3100 HE2 0.05 0.01 -0.04 -0.04 6.85 6.82 1d1zC1 PRO 3101 HA -1.02 0.10 0.47 -0.51 4.44 3.48 1d1zC1 PRO 3101 HB2 -0.18 -0.00 -0.13 -0.04 2.28 1.93 1d1zC1 PRO 3101 HB3 -0.23 0.00 -0.02 -0.04 2.02 1.73 1d1zC1 PRO 3101 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 1d1zC1 PRO 3101 HG3 0.02 0.03 0.02 -0.04 2.03 2.05 1d1zC1 PRO 3101 HD2 0.12 0.10 0.23 -0.04 3.68 4.09 1d1zC1 PRO 3101 HD3 0.11 0.25 -0.01 -0.04 3.65 3.97 1d1zC1 VAL 3102 H -0.29 0.63 0.38 -0.55 8.24 8.41 1d1zC1 VAL 3102 HA -0.04 0.07 0.79 -0.75 4.13 4.20 1d1zC1 VAL 3102 HB -0.02 0.03 0.22 -0.04 2.12 2.31 1d1zC1 VAL 3102 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.74 1d1zC1 VAL 3102 HG23 -0.03 -0.00 -0.02 -0.04 0.95 0.86 1d1zC1 GLU 3103 H 0.00 0.18 0.08 -0.55 8.60 8.31 1d1zC1 GLU 3103 HA 0.09 0.36 0.69 -0.75 4.29 4.68 1d1zC1 GLU 3103 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 1d1zC1 GLU 3103 HB3 0.01 -0.01 0.05 -0.04 1.99 1.99 1d1zC1 GLU 3103 HG2 -0.04 -0.06 -0.39 -0.04 2.34 1.80 1d1zC1 GLU 3103 HG3 -0.04 0.06 -0.41 -0.04 2.34 1.91 1d1zC1 LYS 3104 H 0.00 0.27 -0.11 -0.55 8.42 8.03 1d1zC1 LYS 3104 HA 0.03 0.17 0.31 -0.75 4.32 4.07 1d1zC1 LYS 3104 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1d1zC1 LYS 3104 HB3 0.03 0.19 -0.29 -0.04 1.79 1.68 1d1zC1 LYS 3104 HG2 -0.00 -0.08 -0.09 -0.04 1.46 1.25 1d1zC1 LYS 3104 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 1d1zC1 LYS 3104 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1d1zC1 LYS 3104 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 1d1zC1 LYS 3104 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1d1zC1 LYS 3104 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92