============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 7 0.840 25.174 -28.785 8.748 -99.200 -91.000 PHE 10 1.000 30.999 -35.778 1.177 -99.200 -91.000 PHE 36 1.000 57.321 -27.458 11.819 -99.200 -91.000 TYR 43 0.840 55.154 -15.091 7.888 -99.200 -91.000 PHE 49 1.000 46.772 -17.612 8.223 -99.200 -91.000 TRP 80 1.040 30.278 -11.885 0.537 -99.200 -91.000 TRP6 80 1.020 31.317 -13.998 0.656 -99.200 -91.000 TRP 91 1.040 51.300 -28.857 11.231 -99.200 -91.000 TRP6 91 1.020 52.401 -28.024 13.148 -99.200 -91.000 HIS 96 0.900 41.284 -29.425 17.729 -99.200 -91.000 HIS 97 0.900 41.915 -30.798 13.719 -99.200 -91.000 HIS 103 0.900 42.297 -29.249 9.924 -99.200 -91.000 TYR 104 0.840 46.454 -34.448 13.775 -99.200 -91.000 TYR 121 0.840 30.573 -19.263 8.097 -99.200 -91.000 PHE 133 1.000 41.697 -24.393 -0.542 -99.200 -91.000 TRP 135 1.040 36.503 -33.893 0.050 -99.200 -91.000 TRP6 135 1.020 36.099 -33.813 2.378 -99.200 -91.000 TYR 137 0.840 32.326 -32.499 5.718 -99.200 -91.000 TYR 138 0.840 28.040 -24.949 5.184 -99.200 -91.000 HIS 143 0.900 34.680 -26.044 11.129 -99.200 -91.000 HIS 145 0.900 38.548 -30.373 6.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1gA1 GLN 39 HA -0.01 -0.03 0.19 -0.75 4.36 3.76 3n1gA1 LEU 40 H -0.02 0.08 0.09 -0.55 8.37 7.97 3n1gA1 LEU 40 HA -0.01 0.19 0.34 -0.75 4.35 4.12 3n1gA1 LEU 40 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.58 3n1gA1 LEU 40 HB3 -0.01 -0.01 -0.13 -0.04 1.64 1.44 3n1gA1 LEU 40 HG -0.03 0.02 -0.11 -0.04 1.64 1.48 3n1gA1 LEU 40 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.73 3n1gA1 LEU 40 HD23 -0.01 0.05 -0.03 -0.04 0.89 0.86 3n1gA1 VAL 41 H 0.01 0.18 0.08 -0.55 8.24 7.95 3n1gA1 VAL 41 HA 0.02 0.19 0.73 -0.75 4.13 4.31 3n1gA1 VAL 41 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 3n1gA1 VAL 41 HG13 0.02 0.05 -0.11 -0.04 0.97 0.89 3n1gA1 VAL 41 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 3n1gA1 PRO 42 HA 0.06 0.08 0.26 -0.51 4.44 4.32 3n1gA1 PRO 42 HB2 0.11 0.08 -0.18 -0.04 2.28 2.25 3n1gA1 PRO 42 HB3 0.09 -0.08 -0.21 -0.04 2.02 1.79 3n1gA1 PRO 42 HG2 0.06 0.01 0.00 -0.04 2.03 2.06 3n1gA1 PRO 42 HG3 0.07 0.03 0.03 -0.04 2.03 2.11 3n1gA1 PRO 42 HD2 0.04 0.07 0.23 -0.04 3.68 3.97 3n1gA1 PRO 42 HD3 0.05 0.22 0.14 -0.04 3.65 4.01 3n1gA1 LEU 43 H 0.06 0.31 0.22 -0.55 8.37 8.42 3n1gA1 LEU 43 HA 0.06 0.11 0.59 -0.75 4.35 4.36 3n1gA1 LEU 43 HB2 0.14 -0.07 -0.01 -0.04 1.64 1.66 3n1gA1 LEU 43 HB3 0.09 0.01 0.04 -0.04 1.64 1.73 3n1gA1 LEU 43 HG 0.01 -0.09 -0.15 -0.04 1.64 1.37 3n1gA1 LEU 43 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3n1gA1 LEU 43 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 3n1gA1 LEU 44 H 0.07 0.11 0.13 -0.55 8.37 8.13 3n1gA1 LEU 44 HA 0.11 0.11 0.67 -0.75 4.35 4.49 3n1gA1 LEU 44 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 3n1gA1 LEU 44 HB3 0.02 0.03 0.08 -0.04 1.64 1.72 3n1gA1 LEU 44 HG 0.04 0.02 -0.03 -0.04 1.64 1.63 3n1gA1 LEU 44 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 3n1gA1 LEU 44 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 3n1gA1 TYR 45 H -0.06 0.10 0.13 -0.55 8.29 7.91 3n1gA1 TYR 45 HA -1.25 0.05 0.44 -0.75 4.56 3.04 3n1gA1 TYR 45 HB2 -0.56 0.00 0.11 -0.04 3.06 2.56 3n1gA1 TYR 45 HB3 -0.25 -0.01 0.12 -0.04 2.98 2.80 3n1gA1 TYR 45 HD2 -0.38 0.03 -0.14 -0.04 7.15 6.61 3n1gA1 TYR 45 HE2 -0.11 -0.10 -0.14 -0.04 6.85 6.46 3n1gA1 LYS 46 H -0.54 0.48 0.25 -0.55 8.42 8.06 3n1gA1 LYS 46 HA -0.21 0.12 0.29 -0.75 4.32 3.77 3n1gA1 LYS 46 HB2 -0.37 0.18 -0.09 -0.04 1.87 1.55 3n1gA1 LYS 46 HB3 -0.08 -0.05 0.12 -0.04 1.79 1.74 3n1gA1 LYS 46 HG2 -2.00 -0.09 -0.18 -0.04 1.46 -0.85 3n1gA1 LYS 46 HG3 -0.44 -0.03 -0.06 -0.04 1.46 0.88 3n1gA1 LYS 46 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.63 3n1gA1 LYS 46 HD3 -0.42 0.14 0.04 -0.04 1.68 1.40 3n1gA1 LYS 46 HE2 -0.20 -0.06 0.03 -0.04 2.99 2.72 3n1gA1 LYS 46 HE3 -0.08 -0.06 0.01 -0.04 2.99 2.81 3n1gA1 GLN 47 H -0.02 0.49 -0.51 -0.55 8.47 7.89 3n1gA1 GLN 47 HA -0.09 0.07 0.64 -0.75 4.36 4.22 3n1gA1 GLN 47 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.11 3n1gA1 GLN 47 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 3n1gA1 GLN 47 HG2 -0.06 -0.00 -0.26 -0.04 2.40 2.03 3n1gA1 GLN 47 HG3 -0.17 0.04 0.04 -0.04 2.39 2.26 3n1gA1 GLN 47 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 3n1gA1 GLN 47 HE22 -0.09 0.05 -0.03 -0.04 7.69 7.58 3n1gA1 PHE 48 H -0.61 0.21 0.19 -0.55 8.34 7.57 3n1gA1 PHE 48 HA -0.28 0.31 0.90 -0.75 4.62 4.79 3n1gA1 PHE 48 HB2 -1.02 0.09 -0.04 -0.04 3.15 2.13 3n1gA1 PHE 48 HB3 -0.66 -0.10 0.01 -0.04 3.06 2.28 3n1gA1 PHE 48 HD2 0.11 0.22 -0.10 -0.04 7.28 7.47 3n1gA1 PHE 48 HE2 0.06 -0.02 -0.24 -0.04 7.38 7.14 3n1gA1 PHE 48 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 3n1gA1 VAL 49 H -0.29 0.65 0.28 -0.55 8.24 8.33 3n1gA1 VAL 49 HA -0.03 -0.03 0.72 -0.75 4.13 4.04 3n1gA1 VAL 49 HB -0.05 0.00 0.09 -0.04 2.12 2.12 3n1gA1 VAL 49 HG13 0.01 0.01 -0.12 -0.04 0.97 0.84 3n1gA1 VAL 49 HG23 -0.06 -0.02 -0.22 -0.04 0.95 0.62 3n1gA1 PRO 50 HA 0.06 0.03 0.40 -0.51 4.44 4.42 3n1gA1 PRO 50 HB2 0.16 -0.05 -0.14 -0.04 2.28 2.21 3n1gA1 PRO 50 HB3 0.11 0.06 0.08 -0.04 2.02 2.23 3n1gA1 PRO 50 HG2 0.40 -0.09 0.01 -0.04 2.03 2.32 3n1gA1 PRO 50 HG3 0.19 0.26 0.04 -0.04 2.03 2.47 3n1gA1 PRO 50 HD2 0.31 0.29 0.70 -0.04 3.68 4.95 3n1gA1 PRO 50 HD3 0.15 0.11 0.12 -0.04 3.65 3.99 3n1gA1 GLY 51 H 0.03 0.11 0.11 -0.55 8.43 8.14 3n1gA1 GLY 51 HA2 -0.18 0.23 0.41 -0.51 4.01 3.97 3n1gA1 GLY 51 HA3 -0.11 -0.03 0.44 -0.51 4.01 3.80 3n1gA1 VAL 52 H 0.48 0.65 -0.35 -0.55 8.24 8.47 3n1gA1 VAL 52 HA 0.25 0.14 0.62 -0.75 4.13 4.37 3n1gA1 VAL 52 HB 0.09 -0.04 0.06 -0.04 2.12 2.19 3n1gA1 VAL 52 HG13 0.10 -0.02 -0.21 -0.04 0.97 0.80 3n1gA1 VAL 52 HG23 0.16 0.01 -0.27 -0.04 0.95 0.81 3n1gA1 PRO 53 HA -0.28 0.09 0.42 -0.51 4.44 4.16 3n1gA1 PRO 53 HB2 -0.16 -0.10 -0.02 -0.04 2.28 1.96 3n1gA1 PRO 53 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 3n1gA1 PRO 53 HG2 -0.04 0.04 0.05 -0.04 2.03 2.05 3n1gA1 PRO 53 HG3 -0.03 0.09 0.05 -0.04 2.03 2.09 3n1gA1 PRO 53 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 3n1gA1 PRO 53 HD3 0.09 0.19 0.16 -0.04 3.65 4.05 3n1gA1 GLU 54 H -0.96 0.12 0.13 -0.55 8.60 7.35 3n1gA1 GLU 54 HA -2.19 0.17 0.22 -0.75 4.29 1.73 3n1gA1 GLU 54 HB2 -3.04 0.03 0.06 -0.04 2.09 -0.90 3n1gA1 GLU 54 HB3 -0.92 -0.05 0.05 -0.04 1.99 1.03 3n1gA1 GLU 54 HG2 -0.45 0.08 -0.33 -0.04 2.34 1.60 3n1gA1 GLU 54 HG3 -0.65 0.03 -0.05 -0.04 2.34 1.63 3n1gA1 ARG 55 H -0.38 0.00 -0.33 -0.55 8.46 7.20 3n1gA1 ARG 55 HA -0.19 0.41 0.35 -0.75 4.34 4.16 3n1gA1 ARG 55 HB2 -0.17 -0.06 -0.05 -0.04 1.90 1.58 3n1gA1 ARG 55 HB3 -0.11 -0.07 -0.11 -0.04 1.80 1.48 3n1gA1 ARG 55 HG2 -0.12 0.33 -0.18 -0.04 1.67 1.65 3n1gA1 ARG 55 HG3 -0.24 -0.14 -0.25 -0.04 1.67 1.00 3n1gA1 ARG 55 HD2 -0.07 -0.19 0.03 -0.04 3.22 2.95 3n1gA1 ARG 55 HD3 -0.07 0.16 -0.00 -0.04 3.22 3.26 3n1gA1 THR 56 H -0.19 0.35 -0.42 -0.55 8.28 7.47 3n1gA1 THR 56 HA -0.06 0.09 0.58 -0.75 4.39 4.25 3n1gA1 THR 56 HB -0.02 -0.06 0.08 -0.04 4.32 4.28 3n1gA1 THR 56 HG23 -0.07 -0.01 -0.01 -0.04 1.22 1.09 3n1gA1 LEU 57 H -0.02 0.12 0.14 -0.55 8.37 8.06 3n1gA1 LEU 57 HA -0.01 0.12 0.16 -0.75 4.35 3.86 3n1gA1 LEU 57 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.71 3n1gA1 LEU 57 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 3n1gA1 LEU 57 HG 0.01 0.06 -0.12 -0.04 1.64 1.55 3n1gA1 LEU 57 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 3n1gA1 LEU 57 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3n1gA1 GLY 58 H 0.02 -0.03 -0.23 -0.55 8.43 7.64 3n1gA1 GLY 58 HA2 0.04 0.09 0.46 -0.51 4.01 4.09 3n1gA1 GLY 58 HA3 0.05 -0.07 0.25 -0.51 4.01 3.73 3n1gA1 ALA 59 H 0.02 0.20 -0.57 -0.55 8.40 7.50 3n1gA1 ALA 59 HA 0.17 0.32 0.83 -0.75 4.34 4.91 3n1gA1 ALA 59 HB3 0.03 -0.02 0.05 -0.04 1.41 1.43 3n1gA1 SER 60 H -0.08 0.36 0.13 -0.55 8.46 8.32 3n1gA1 SER 60 HA 0.05 0.05 0.56 -0.75 4.49 4.41 3n1gA1 SER 60 HB2 -0.07 0.06 -0.07 -0.04 3.95 3.83 3n1gA1 SER 60 HB3 0.02 0.08 -0.23 -0.04 3.93 3.76 3n1gA1 GLY 61 H -0.07 0.24 -0.28 -0.55 8.43 7.77 3n1gA1 GLY 61 HA2 -0.05 -0.02 -0.21 -0.51 4.01 3.22 3n1gA1 GLY 61 HA3 -0.02 0.05 0.27 -0.51 4.01 3.80 3n1gA1 PRO 62 HA -0.05 -0.09 0.29 -0.51 4.44 4.08 3n1gA1 PRO 62 HB2 -0.01 0.04 0.00 -0.04 2.28 2.27 3n1gA1 PRO 62 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 3n1gA1 PRO 62 HG2 -0.02 0.00 0.08 -0.04 2.03 2.06 3n1gA1 PRO 62 HG3 -0.03 0.01 0.11 -0.04 2.03 2.08 3n1gA1 PRO 62 HD2 -0.02 0.10 0.14 -0.04 3.68 3.86 3n1gA1 PRO 62 HD3 -0.03 0.05 0.16 -0.04 3.65 3.79 3n1gA1 ALA 63 H -0.03 0.02 0.15 -0.55 8.40 7.99 3n1gA1 ALA 63 HA 0.01 0.10 0.63 -0.75 4.34 4.33 3n1gA1 ALA 63 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 3n1gA1 GLU 64 H 0.03 0.11 0.11 -0.55 8.60 8.31 3n1gA1 GLU 64 HA 0.01 0.22 0.82 -0.75 4.29 4.59 3n1gA1 GLU 64 HB2 0.03 0.01 0.02 -0.04 2.09 2.11 3n1gA1 GLU 64 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 3n1gA1 GLU 64 HG2 0.01 0.11 -0.29 -0.04 2.34 2.13 3n1gA1 GLU 64 HG3 0.02 0.04 -0.10 -0.04 2.34 2.25 3n1gA1 GLY 65 H 0.05 -0.08 -0.06 -0.55 8.43 7.79 3n1gA1 GLY 65 HA2 0.03 -0.07 0.28 -0.51 4.01 3.74 3n1gA1 GLY 65 HA3 0.03 0.29 0.82 -0.51 4.01 4.64 3n1gA1 ARG 66 H 0.01 0.07 0.10 -0.55 8.46 8.08 3n1gA1 ARG 66 HA 0.15 0.02 0.33 -0.75 4.34 4.09 3n1gA1 ARG 66 HB2 -0.18 -0.08 0.11 -0.04 1.90 1.72 3n1gA1 ARG 66 HB3 -0.07 -0.00 0.10 -0.04 1.80 1.78 3n1gA1 ARG 66 HG2 -0.02 0.01 -0.29 -0.04 1.67 1.32 3n1gA1 ARG 66 HG3 -0.00 0.08 0.06 -0.04 1.67 1.76 3n1gA1 ARG 66 HD2 -1.33 -0.06 -0.01 -0.04 3.22 1.78 3n1gA1 ARG 66 HD3 -0.37 -0.01 -0.02 -0.04 3.22 2.77 3n1gA1 VAL 67 H 0.31 0.68 0.30 -0.55 8.24 8.99 3n1gA1 VAL 67 HA 0.17 0.04 0.84 -0.75 4.13 4.42 3n1gA1 VAL 67 HB 0.47 0.13 0.21 -0.04 2.12 2.88 3n1gA1 VAL 67 HG13 0.16 -0.03 -0.30 -0.04 0.97 0.76 3n1gA1 VAL 67 HG23 0.14 0.02 -0.02 -0.04 0.95 1.05 3n1gA1 ALA 68 H 0.14 0.12 0.12 -0.55 8.40 8.24 3n1gA1 ALA 68 HA 0.31 0.17 0.78 -0.75 4.34 4.84 3n1gA1 ALA 68 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 3n1gA1 ARG 69 H 0.12 0.12 0.13 -0.55 8.46 8.28 3n1gA1 ARG 69 HA -1.66 0.04 0.32 -0.75 4.34 2.29 3n1gA1 ARG 69 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 3n1gA1 ARG 69 HB3 -0.14 0.01 0.08 -0.04 1.80 1.72 3n1gA1 ARG 69 HG2 -0.42 0.04 -0.09 -0.04 1.67 1.16 3n1gA1 ARG 69 HG3 -0.95 0.00 0.05 -0.04 1.67 0.73 3n1gA1 ARG 69 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3n1gA1 ARG 69 HD3 -0.05 0.04 -0.02 -0.04 3.22 3.14 3n1gA1 GLY 70 H -1.25 0.15 0.14 -0.55 8.43 6.92 3n1gA1 GLY 70 HA2 -0.06 0.04 0.33 -0.51 4.01 3.81 3n1gA1 GLY 70 HA3 -0.13 0.06 0.32 -0.51 4.01 3.75 3n1gA1 SER 71 H -0.05 0.34 -0.44 -0.55 8.46 7.77 3n1gA1 SER 71 HA 0.02 0.18 0.73 -0.75 4.49 4.66 3n1gA1 SER 71 HB2 0.05 -0.10 0.18 -0.04 3.95 4.04 3n1gA1 SER 71 HB3 0.04 0.10 0.09 -0.04 3.93 4.12 3n1gA1 GLU 72 H 0.03 0.18 0.17 -0.55 8.60 8.43 3n1gA1 GLU 72 HA 0.03 0.16 0.51 -0.75 4.29 4.24 3n1gA1 GLU 72 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 3n1gA1 GLU 72 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 3n1gA1 GLU 72 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 3n1gA1 GLU 72 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 3n1gA1 ARG 73 H 0.04 0.09 -0.05 -0.55 8.46 7.99 3n1gA1 ARG 73 HA -0.00 0.13 0.51 -0.75 4.34 4.22 3n1gA1 ARG 73 HB2 0.06 -0.05 0.06 -0.04 1.90 1.93 3n1gA1 ARG 73 HB3 0.03 0.07 -0.02 -0.04 1.80 1.84 3n1gA1 ARG 73 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 3n1gA1 ARG 73 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 3n1gA1 ARG 73 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 3n1gA1 ARG 73 HD3 0.05 0.03 -0.04 -0.04 3.22 3.21 3n1gA1 PHE 74 H 0.13 0.00 -0.50 -0.55 8.34 7.42 3n1gA1 PHE 74 HA -0.26 0.08 0.32 -0.75 4.62 4.00 3n1gA1 PHE 74 HB2 -0.12 0.16 -0.07 -0.04 3.15 3.08 3n1gA1 PHE 74 HB3 -0.10 0.20 0.06 -0.04 3.06 3.18 3n1gA1 PHE 74 HD2 -0.50 0.10 -0.21 -0.04 7.28 6.62 3n1gA1 PHE 74 HE2 -0.86 0.04 -0.07 -0.04 7.38 6.45 3n1gA1 PHE 74 HZ -0.23 0.05 -0.05 -0.04 7.32 7.05 3n1gA1 ARG 75 H 0.06 0.35 -0.23 -0.55 8.46 8.08 3n1gA1 ARG 75 HA -0.14 0.05 0.46 -0.75 4.34 3.95 3n1gA1 ARG 75 HB2 -0.01 0.13 0.08 -0.04 1.90 2.06 3n1gA1 ARG 75 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.77 3n1gA1 ARG 75 HG2 0.07 -0.04 0.01 -0.04 1.67 1.66 3n1gA1 ARG 75 HG3 0.09 0.19 -0.02 -0.04 1.67 1.89 3n1gA1 ARG 75 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 3n1gA1 ARG 75 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 3n1gA1 ASP 76 H -0.12 0.21 -0.66 -0.55 8.40 7.29 3n1gA1 ASP 76 HA -0.10 0.09 0.61 -0.75 4.63 4.48 3n1gA1 ASP 76 HB2 -0.07 0.16 0.12 -0.04 2.71 2.88 3n1gA1 ASP 76 HB3 -0.07 -0.12 0.11 -0.04 2.70 2.57 3n1gA1 LEU 77 H -0.34 0.30 -0.34 -0.55 8.37 7.45 3n1gA1 LEU 77 HA -0.20 0.05 0.56 -0.75 4.35 4.00 3n1gA1 LEU 77 HB2 -0.73 0.13 0.04 -0.04 1.64 1.04 3n1gA1 LEU 77 HB3 -0.40 -0.11 -0.07 -0.04 1.64 1.02 3n1gA1 LEU 77 HG -0.33 0.12 -0.00 -0.04 1.64 1.39 3n1gA1 LEU 77 HD13 -0.68 -0.03 -0.20 -0.04 0.93 -0.02 3n1gA1 LEU 77 HD23 -0.12 -0.01 -0.22 -0.04 0.89 0.50 3n1gA1 VAL 78 H -0.18 0.66 0.37 -0.55 8.24 8.54 3n1gA1 VAL 78 HA -0.21 0.26 0.97 -0.75 4.13 4.39 3n1gA1 VAL 78 HB -0.14 0.05 -0.04 -0.04 2.12 1.95 3n1gA1 VAL 78 HG13 -0.11 0.02 -0.13 -0.04 0.97 0.71 3n1gA1 VAL 78 HG23 -0.10 -0.02 -0.03 -0.04 0.95 0.75 3n1gA1 PRO 79 HA -0.36 0.10 0.39 -0.51 4.44 4.07 3n1gA1 PRO 79 HB2 -1.22 -0.00 -0.07 -0.04 2.28 0.94 3n1gA1 PRO 79 HB3 -0.36 0.01 -0.02 -0.04 2.02 1.60 3n1gA1 PRO 79 HG2 -0.15 0.02 0.06 -0.04 2.03 1.92 3n1gA1 PRO 79 HG3 -0.19 0.05 0.02 -0.04 2.03 1.86 3n1gA1 PRO 79 HD2 -0.22 0.07 0.20 -0.04 3.68 3.68 3n1gA1 PRO 79 HD3 -0.20 0.23 0.23 -0.04 3.65 3.87 3n1gA1 ASN 80 H -0.38 0.56 0.24 -0.55 8.53 8.41 3n1gA1 ASN 80 HA -0.18 0.06 0.74 -0.75 4.76 4.62 3n1gA1 ASN 80 HB2 -0.05 0.11 0.13 -0.04 2.88 3.03 3n1gA1 ASN 80 HB3 -0.11 -0.01 0.23 -0.04 2.79 2.86 3n1gA1 ASN 80 HD21 0.12 0.01 -0.02 -0.04 7.03 7.09 3n1gA1 ASN 80 HD22 0.11 0.03 -0.00 -0.04 7.74 7.84 3n1gA1 TYR 81 H -0.04 0.20 0.10 -0.55 8.29 8.00 3n1gA1 TYR 81 HA -0.02 0.21 0.69 -0.75 4.56 4.68 3n1gA1 TYR 81 HB2 -0.01 0.01 0.06 -0.04 3.06 3.08 3n1gA1 TYR 81 HB3 0.00 -0.00 0.14 -0.04 2.98 3.08 3n1gA1 TYR 81 HD2 -0.04 0.02 -0.06 -0.04 7.15 7.03 3n1gA1 TYR 81 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.69 3n1gA1 ASN 82 H 0.15 0.04 -0.33 -0.55 8.53 7.85 3n1gA1 ASN 82 HA 0.11 0.10 0.40 -0.75 4.76 4.62 3n1gA1 ASN 82 HB2 0.11 0.01 0.06 -0.04 2.88 3.03 3n1gA1 ASN 82 HB3 0.19 0.02 0.05 -0.04 2.79 3.01 3n1gA1 ASN 82 HD21 0.05 0.06 -0.02 -0.04 7.03 7.08 3n1gA1 ASN 82 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 3n1gA1 PRO 83 HA 0.10 0.13 0.40 -0.51 4.44 4.56 3n1gA1 PRO 83 HB2 0.05 0.00 -0.04 -0.04 2.28 2.26 3n1gA1 PRO 83 HB3 0.05 0.02 0.11 -0.04 2.02 2.17 3n1gA1 PRO 83 HG2 0.05 0.00 0.09 -0.04 2.03 2.13 3n1gA1 PRO 83 HG3 0.06 0.09 0.14 -0.04 2.03 2.28 3n1gA1 PRO 83 HD2 0.07 0.02 0.20 -0.04 3.68 3.94 3n1gA1 PRO 83 HD3 0.09 0.21 0.30 -0.04 3.65 4.21 3n1gA1 ASP 84 H 0.07 0.03 -0.42 -0.55 8.40 7.53 3n1gA1 ASP 84 HA 0.04 0.16 0.56 -0.75 4.63 4.64 3n1gA1 ASP 84 HB2 0.05 -0.02 -0.02 -0.04 2.71 2.67 3n1gA1 ASP 84 HB3 0.04 0.02 0.13 -0.04 2.70 2.85 3n1gA1 ILE 85 H 0.08 0.48 -0.44 -0.55 8.25 7.82 3n1gA1 ILE 85 HA -0.07 0.25 0.95 -0.75 4.18 4.55 3n1gA1 ILE 85 HB 0.05 0.07 -0.03 -0.04 1.89 1.94 3n1gA1 ILE 85 HG12 -0.03 0.02 -0.13 -0.04 1.49 1.31 3n1gA1 ILE 85 HG13 0.04 -0.13 -0.36 -0.04 1.21 0.72 3n1gA1 ILE 85 HG23 -0.62 -0.03 -0.32 -0.04 0.93 -0.08 3n1gA1 ILE 85 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.74 3n1gA1 ILE 86 H -0.13 0.68 0.27 -0.55 8.25 8.53 3n1gA1 ILE 86 HA 0.02 0.18 0.78 -0.75 4.18 4.41 3n1gA1 ILE 86 HB -0.07 -0.08 0.16 -0.04 1.89 1.87 3n1gA1 ILE 86 HG12 0.02 0.05 -0.08 -0.04 1.49 1.43 3n1gA1 ILE 86 HG13 -0.01 0.04 -0.16 -0.04 1.21 1.04 3n1gA1 ILE 86 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.65 3n1gA1 ILE 86 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.75 3n1gA1 PHE 87 H 0.23 0.27 0.09 -0.55 8.34 8.38 3n1gA1 PHE 87 HA 0.03 0.16 0.95 -0.75 4.62 5.01 3n1gA1 PHE 87 HB2 0.06 0.06 0.10 -0.04 3.15 3.32 3n1gA1 PHE 87 HB3 0.05 -0.20 -0.08 -0.04 3.06 2.80 3n1gA1 PHE 87 HD2 0.05 -0.01 -0.21 -0.04 7.28 7.07 3n1gA1 PHE 87 HE2 0.04 0.08 -0.10 -0.04 7.38 7.36 3n1gA1 PHE 87 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.21 3n1gA1 LYS 88 H 0.08 0.77 0.29 -0.55 8.42 9.00 3n1gA1 LYS 88 HA 0.05 0.09 0.21 -0.75 4.32 3.92 3n1gA1 LYS 88 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 3n1gA1 LYS 88 HB3 0.05 -0.02 0.31 -0.04 1.79 2.09 3n1gA1 LYS 88 HG2 0.03 -0.21 -0.18 -0.04 1.46 1.07 3n1gA1 LYS 88 HG3 0.02 0.07 0.02 -0.04 1.46 1.53 3n1gA1 LYS 88 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 3n1gA1 LYS 88 HD3 0.01 0.07 0.11 -0.04 1.68 1.83 3n1gA1 LYS 88 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3n1gA1 LYS 88 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 3n1gA1 ASP 89 H 0.13 0.08 -0.08 -0.55 8.40 7.98 3n1gA1 ASP 89 HA 0.10 -0.18 0.36 -0.75 4.63 4.15 3n1gA1 ASP 89 HB2 0.13 0.06 -0.12 -0.04 2.71 2.74 3n1gA1 ASP 89 HB3 0.09 0.33 -0.05 -0.04 2.70 3.03 3n1gA1 GLU 90 H 0.05 0.11 -0.17 -0.55 8.60 8.04 3n1gA1 GLU 90 HA 0.03 0.21 0.53 -0.75 4.29 4.30 3n1gA1 GLU 90 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 3n1gA1 GLU 90 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 3n1gA1 GLU 90 HG2 0.02 0.02 -0.28 -0.04 2.34 2.06 3n1gA1 GLU 90 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.30 3n1gA1 GLU 91 H 0.05 -0.10 -0.33 -0.55 8.60 7.68 3n1gA1 GLU 91 HA 0.03 0.18 0.42 -0.75 4.29 4.17 3n1gA1 GLU 91 HB2 0.07 -0.23 -0.00 -0.04 2.09 1.88 3n1gA1 GLU 91 HB3 0.05 0.10 0.03 -0.04 1.99 2.13 3n1gA1 GLU 91 HG2 0.03 -0.02 0.03 -0.04 2.34 2.33 3n1gA1 GLU 91 HG3 0.04 0.10 -0.01 -0.04 2.34 2.42 3n1gA1 ASN 92 H 0.05 0.46 -0.44 -0.55 8.53 8.05 3n1gA1 ASN 92 HA 0.05 0.05 0.33 -0.75 4.76 4.43 3n1gA1 ASN 92 HB2 0.03 0.16 -0.05 -0.04 2.88 2.99 3n1gA1 ASN 92 HB3 0.04 -0.02 0.23 -0.04 2.79 2.99 3n1gA1 ASN 92 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 3n1gA1 ASN 92 HD22 0.02 0.01 -0.09 -0.04 7.74 7.64 3n1gA1 SER 93 H 0.08 -0.32 -0.02 -0.55 8.46 7.65 3n1gA1 SER 93 HA 0.08 0.31 0.80 -0.75 4.49 4.92 3n1gA1 SER 93 HB2 0.12 0.07 0.04 -0.04 3.95 4.13 3n1gA1 SER 93 HB3 0.08 0.25 -0.31 -0.04 3.93 3.90 3n1gA1 GLY 94 H 0.09 -0.13 0.13 -0.55 8.43 7.97 3n1gA1 GLY 94 HA2 0.06 0.04 0.32 -0.51 4.01 3.92 3n1gA1 GLY 94 HA3 0.07 0.26 0.48 -0.51 4.01 4.31 3n1gA1 ALA 95 H 0.17 -0.00 -0.35 -0.55 8.40 7.67 3n1gA1 ALA 95 HA 0.43 0.17 0.38 -0.75 4.34 4.56 3n1gA1 ALA 95 HB3 0.30 0.04 0.04 -0.04 1.41 1.75 3n1gA1 ASP 96 H 0.14 -0.06 -0.18 -0.55 8.40 7.75 3n1gA1 ASP 96 HA 0.20 -0.05 0.35 -0.75 4.63 4.37 3n1gA1 ASP 96 HB2 0.22 -0.01 -0.03 -0.04 2.71 2.85 3n1gA1 ASP 96 HB3 0.38 0.12 -0.12 -0.04 2.70 3.03 3n1gA1 ARG 97 H -0.10 0.20 -0.42 -0.55 8.46 7.59 3n1gA1 ARG 97 HA -0.95 0.09 0.51 -0.75 4.34 3.24 3n1gA1 ARG 97 HB2 -0.29 0.14 0.06 -0.04 1.90 1.76 3n1gA1 ARG 97 HB3 -0.58 -0.09 0.13 -0.04 1.80 1.21 3n1gA1 ARG 97 HG2 -1.43 0.06 0.03 -0.04 1.67 0.29 3n1gA1 ARG 97 HG3 -0.35 -0.19 0.02 -0.04 1.67 1.11 3n1gA1 ARG 97 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 3n1gA1 ARG 97 HD3 -0.25 0.15 -0.09 -0.04 3.22 2.99 3n1gA1 LEU 98 H 0.03 0.40 -0.21 -0.55 8.37 8.04 3n1gA1 LEU 98 HA -0.19 0.19 0.38 -0.75 4.35 3.98 3n1gA1 LEU 98 HB2 0.10 0.07 0.18 -0.04 1.64 1.95 3n1gA1 LEU 98 HB3 -0.37 -0.01 -0.08 -0.04 1.64 1.13 3n1gA1 LEU 98 HG -0.09 0.03 -0.05 -0.04 1.64 1.50 3n1gA1 LEU 98 HD13 -0.33 -0.02 -0.07 -0.04 0.93 0.46 3n1gA1 LEU 98 HD23 -0.35 0.02 -0.31 -0.04 0.89 0.21 3n1gA1 MET 99 H -0.14 0.48 0.37 -0.55 8.47 8.62 3n1gA1 MET 99 HA 0.03 0.02 0.81 -0.75 4.52 4.63 3n1gA1 MET 99 HB2 0.05 -0.06 0.12 -0.04 2.15 2.22 3n1gA1 MET 99 HB3 0.08 0.07 -0.28 -0.04 2.03 1.85 3n1gA1 MET 99 HG2 -0.04 0.20 0.02 -0.04 2.63 2.78 3n1gA1 MET 99 HG3 -0.01 0.04 -0.16 -0.04 2.56 2.38 3n1gA1 MET 99 HE3 0.24 -0.01 -0.14 -0.04 2.10 2.15 3n1gA1 THR 100 H 0.01 0.45 0.32 -0.55 8.28 8.51 3n1gA1 THR 100 HA -0.06 0.21 0.57 -0.75 4.39 4.35 3n1gA1 THR 100 HB -0.02 -0.13 0.19 -0.04 4.32 4.32 3n1gA1 THR 100 HG23 0.00 0.05 -0.00 -0.04 1.22 1.23 3n1gA1 GLU 101 H -0.04 0.20 0.24 -0.55 8.60 8.45 3n1gA1 GLU 101 HA -0.04 0.13 0.40 -0.75 4.29 4.02 3n1gA1 GLU 101 HB2 -0.04 0.09 0.20 -0.04 2.09 2.29 3n1gA1 GLU 101 HB3 -0.03 -0.02 0.15 -0.04 1.99 2.04 3n1gA1 GLU 101 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 3n1gA1 GLU 101 HG3 -0.03 -0.01 -0.06 -0.04 2.34 2.20 3n1gA1 ARG 102 H -0.03 0.09 -0.05 -0.55 8.46 7.92 3n1gA1 ARG 102 HA -0.05 0.10 0.41 -0.75 4.34 4.05 3n1gA1 ARG 102 HB2 -0.03 0.02 0.06 -0.04 1.90 1.91 3n1gA1 ARG 102 HB3 -0.02 0.04 0.01 -0.04 1.80 1.79 3n1gA1 ARG 102 HG2 -0.07 -0.03 -0.09 -0.04 1.67 1.43 3n1gA1 ARG 102 HG3 -0.05 0.00 0.05 -0.04 1.67 1.63 3n1gA1 ARG 102 HD2 -0.02 0.05 -0.04 -0.04 3.22 3.17 3n1gA1 ARG 102 HD3 -0.01 0.21 -0.02 -0.04 3.22 3.36 3n1gA1 CYS 103 H -0.01 0.03 -0.33 -0.55 8.50 7.64 3n1gA1 CYS 103 HA -0.00 0.07 0.37 -0.75 4.58 4.27 3n1gA1 CYS 103 HB2 0.06 0.01 0.14 -0.04 2.97 3.13 3n1gA1 CYS 103 HB3 0.04 0.06 0.10 -0.04 2.97 3.13 3n1gA1 LYS 104 H -0.01 0.57 -0.20 -0.55 8.42 8.22 3n1gA1 LYS 104 HA 0.04 -0.01 0.39 -0.75 4.32 3.98 3n1gA1 LYS 104 HB2 -0.03 0.09 0.03 -0.04 1.87 1.93 3n1gA1 LYS 104 HB3 -0.03 0.13 0.17 -0.04 1.79 2.02 3n1gA1 LYS 104 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 3n1gA1 LYS 104 HG3 -0.00 -0.08 -0.01 -0.04 1.46 1.33 3n1gA1 LYS 104 HD2 -0.07 0.05 -0.11 -0.04 1.69 1.52 3n1gA1 LYS 104 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.57 3n1gA1 LYS 104 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 3n1gA1 LYS 104 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.82 3n1gA1 GLU 105 H -0.05 0.59 -0.09 -0.55 8.60 8.51 3n1gA1 GLU 105 HA -0.04 -0.01 0.42 -0.75 4.29 3.91 3n1gA1 GLU 105 HB2 -0.08 0.10 0.16 -0.04 2.09 2.23 3n1gA1 GLU 105 HB3 -0.06 -0.01 0.01 -0.04 1.99 1.89 3n1gA1 GLU 105 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.25 3n1gA1 GLU 105 HG3 -0.04 0.20 0.09 -0.04 2.34 2.55 3n1gA1 ARG 106 H -0.19 0.51 -0.15 -0.55 8.46 8.08 3n1gA1 ARG 106 HA -0.24 0.17 0.43 -0.75 4.34 3.94 3n1gA1 ARG 106 HB2 -0.97 -0.02 0.04 -0.04 1.90 0.91 3n1gA1 ARG 106 HB3 -1.32 -0.04 -0.17 -0.04 1.80 0.23 3n1gA1 ARG 106 HG2 -0.28 0.20 0.07 -0.04 1.67 1.62 3n1gA1 ARG 106 HG3 -0.45 0.01 -0.18 -0.04 1.67 1.00 3n1gA1 ARG 106 HD2 -0.24 0.34 0.11 -0.04 3.22 3.39 3n1gA1 ARG 106 HD3 -0.17 -0.15 -0.08 -0.04 3.22 2.78 3n1gA1 VAL 107 H -0.04 0.71 -0.07 -0.55 8.24 8.28 3n1gA1 VAL 107 HA 0.35 0.00 0.42 -0.75 4.13 4.15 3n1gA1 VAL 107 HB 0.31 0.08 0.05 -0.04 2.12 2.52 3n1gA1 VAL 107 HG13 0.13 0.03 -0.10 -0.04 0.97 0.99 3n1gA1 VAL 107 HG23 0.13 -0.03 -0.06 -0.04 0.95 0.95 3n1gA1 ASN 108 H 0.02 0.58 -0.29 -0.55 8.53 8.30 3n1gA1 ASN 108 HA 0.05 -0.04 0.42 -0.75 4.76 4.43 3n1gA1 ASN 108 HB2 0.01 0.20 0.16 -0.04 2.88 3.20 3n1gA1 ASN 108 HB3 0.02 -0.07 0.02 -0.04 2.79 2.73 3n1gA1 ASN 108 HD21 0.03 -0.10 -0.02 -0.04 7.03 6.90 3n1gA1 ASN 108 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 3n1gA1 ALA 109 H -0.01 0.50 -0.14 -0.55 8.40 8.19 3n1gA1 ALA 109 HA 0.00 -0.00 0.59 -0.75 4.34 4.18 3n1gA1 ALA 109 HB3 -0.03 0.06 0.16 -0.04 1.41 1.56 3n1gA1 LEU 110 H 0.07 0.59 -0.10 -0.55 8.37 8.39 3n1gA1 LEU 110 HA 0.07 0.04 0.42 -0.75 4.35 4.12 3n1gA1 LEU 110 HB2 0.28 0.06 0.06 -0.04 1.64 2.01 3n1gA1 LEU 110 HB3 0.20 0.11 0.14 -0.04 1.64 2.05 3n1gA1 LEU 110 HG 0.08 -0.07 -0.23 -0.04 1.64 1.38 3n1gA1 LEU 110 HD13 0.09 -0.00 -0.19 -0.04 0.93 0.78 3n1gA1 LEU 110 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.80 3n1gA1 ALA 111 H 0.06 0.56 -0.26 -0.55 8.40 8.22 3n1gA1 ALA 111 HA 0.05 -0.09 0.35 -0.75 4.34 3.90 3n1gA1 ALA 111 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 3n1gA1 ILE 112 H 0.03 0.42 -0.25 -0.55 8.25 7.89 3n1gA1 ILE 112 HA 0.02 0.00 0.51 -0.75 4.18 3.96 3n1gA1 ILE 112 HB 0.01 0.19 0.18 -0.04 1.89 2.23 3n1gA1 ILE 112 HG12 0.01 -0.06 0.04 -0.04 1.49 1.45 3n1gA1 ILE 112 HG13 0.02 0.01 0.07 -0.04 1.21 1.27 3n1gA1 ILE 112 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3n1gA1 ILE 112 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 3n1gA1 ALA 113 H 0.01 0.48 -0.14 -0.55 8.40 8.20 3n1gA1 ALA 113 HA -0.04 0.02 0.38 -0.75 4.34 3.94 3n1gA1 ALA 113 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3n1gA1 VAL 114 H 0.04 0.60 -0.16 -0.55 8.24 8.18 3n1gA1 VAL 114 HA 0.06 -0.00 0.41 -0.75 4.13 3.83 3n1gA1 VAL 114 HB 0.11 0.12 0.12 -0.04 2.12 2.43 3n1gA1 VAL 114 HG13 0.35 -0.00 -0.38 -0.04 0.97 0.89 3n1gA1 VAL 114 HG23 0.18 0.02 -0.04 -0.04 0.95 1.08 3n1gA1 MET 115 H 0.06 0.44 -0.10 -0.55 8.47 8.32 3n1gA1 MET 115 HA 0.11 0.22 0.45 -0.75 4.52 4.54 3n1gA1 MET 115 HB2 0.03 0.07 0.14 -0.04 2.15 2.35 3n1gA1 MET 115 HB3 0.04 -0.10 0.08 -0.04 2.03 2.01 3n1gA1 MET 115 HG2 0.06 0.12 0.22 -0.04 2.63 2.99 3n1gA1 MET 115 HG3 0.06 0.20 0.25 -0.04 2.56 3.03 3n1gA1 MET 115 HE3 0.04 -0.02 0.02 -0.04 2.10 2.10 3n1gA1 ASN 116 H -0.01 0.48 -0.24 -0.55 8.53 8.21 3n1gA1 ASN 116 HA -0.02 0.00 0.49 -0.75 4.76 4.47 3n1gA1 ASN 116 HB2 -0.06 0.09 0.14 -0.04 2.88 3.01 3n1gA1 ASN 116 HB3 -0.07 -0.05 -0.02 -0.04 2.79 2.61 3n1gA1 ASN 116 HD21 -0.02 -0.08 -0.04 -0.04 7.03 6.85 3n1gA1 ASN 116 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.57 3n1gA1 MET 117 H -0.18 0.45 -0.22 -0.55 8.47 7.98 3n1gA1 MET 117 HA -0.35 0.00 0.40 -0.75 4.52 3.82 3n1gA1 MET 117 HB2 -0.58 0.02 0.09 -0.04 2.15 1.63 3n1gA1 MET 117 HB3 -0.99 0.04 0.15 -0.04 2.03 1.19 3n1gA1 MET 117 HG2 -1.78 -0.10 -0.06 -0.04 2.63 0.65 3n1gA1 MET 117 HG3 -2.52 -0.02 -0.21 -0.04 2.56 -0.23 3n1gA1 MET 117 HE3 -0.29 -0.00 -0.03 -0.04 2.10 1.74 3n1gA1 TRP 118 H 0.06 0.57 -0.21 -0.55 7.97 7.84 3n1gA1 TRP 118 HA 0.00 0.16 0.83 -0.75 4.62 4.86 3n1gA1 TRP 118 HB2 0.01 -0.01 0.15 -0.04 3.23 3.33 3n1gA1 TRP 118 HB3 0.01 -0.04 0.02 -0.04 3.23 3.17 3n1gA1 TRP 118 HD1 0.00 0.06 -0.04 -0.04 7.22 7.20 3n1gA1 TRP 118 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.10 3n1gA1 TRP 118 HE3 0.01 0.10 -0.01 -0.04 7.59 7.65 3n1gA1 TRP 118 HZ2 0.01 -0.03 -0.00 -0.04 7.44 7.38 3n1gA1 TRP 118 HZ3 0.00 -0.04 -0.07 -0.04 7.13 6.99 3n1gA1 TRP 118 HH2 0.01 -0.07 -0.13 -0.04 7.19 6.96 3n1gA1 PRO 119 HA 0.08 0.12 0.53 -0.51 4.44 4.66 3n1gA1 PRO 119 HB2 0.05 -0.05 0.08 -0.04 2.28 2.32 3n1gA1 PRO 119 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 3n1gA1 PRO 119 HG2 0.03 -0.04 0.07 -0.04 2.03 2.05 3n1gA1 PRO 119 HG3 0.02 0.14 0.06 -0.04 2.03 2.22 3n1gA1 PRO 119 HD2 0.09 0.01 0.14 -0.04 3.68 3.88 3n1gA1 PRO 119 HD3 0.03 0.33 -0.31 -0.04 3.65 3.66 3n1gA1 GLY 120 H 0.06 0.16 0.24 -0.55 8.43 8.35 3n1gA1 GLY 120 HA2 0.04 -0.04 0.34 -0.51 4.01 3.84 3n1gA1 GLY 120 HA3 0.05 0.12 0.67 -0.51 4.01 4.34 3n1gA1 VAL 121 H 0.11 0.50 0.02 -0.55 8.24 8.32 3n1gA1 VAL 121 HA 0.03 0.05 0.85 -0.75 4.13 4.30 3n1gA1 VAL 121 HB 0.23 0.31 0.11 -0.04 2.12 2.73 3n1gA1 VAL 121 HG13 -0.05 -0.07 0.01 -0.04 0.97 0.82 3n1gA1 VAL 121 HG23 -0.01 0.00 -0.19 -0.04 0.95 0.72 3n1gA1 ARG 122 H 0.02 0.05 0.17 -0.55 8.46 8.16 3n1gA1 ARG 122 HA 0.07 0.23 0.76 -0.75 4.34 4.65 3n1gA1 ARG 122 HB2 0.01 -0.10 -0.07 -0.04 1.90 1.70 3n1gA1 ARG 122 HB3 0.01 0.27 0.13 -0.04 1.80 2.16 3n1gA1 ARG 122 HG2 0.04 0.07 0.08 -0.04 1.67 1.81 3n1gA1 ARG 122 HG3 0.04 -0.10 -0.37 -0.04 1.67 1.20 3n1gA1 ARG 122 HD2 0.03 0.05 -0.13 -0.04 3.22 3.13 3n1gA1 ARG 122 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.13 3n1gA1 LEU 123 H 0.02 0.29 0.24 -0.55 8.37 8.38 3n1gA1 LEU 123 HA -0.01 0.10 0.60 -0.75 4.35 4.28 3n1gA1 LEU 123 HB2 0.02 0.03 0.07 -0.04 1.64 1.72 3n1gA1 LEU 123 HB3 -0.04 0.02 0.13 -0.04 1.64 1.72 3n1gA1 LEU 123 HG -0.11 -0.02 -0.27 -0.04 1.64 1.20 3n1gA1 LEU 123 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.85 3n1gA1 LEU 123 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.72 3n1gA1 ARG 124 H -0.09 0.57 0.34 -0.55 8.46 8.72 3n1gA1 ARG 124 HA -0.16 0.22 0.96 -0.75 4.34 4.61 3n1gA1 ARG 124 HB2 -0.06 0.01 -0.19 -0.04 1.90 1.62 3n1gA1 ARG 124 HB3 -0.08 -0.04 -0.17 -0.04 1.80 1.48 3n1gA1 ARG 124 HG2 -0.07 -0.13 -0.40 -0.04 1.67 1.03 3n1gA1 ARG 124 HG3 -0.07 0.12 -0.12 -0.04 1.67 1.55 3n1gA1 ARG 124 HD2 -0.02 0.03 -0.10 -0.04 3.22 3.09 3n1gA1 ARG 124 HD3 -0.03 0.04 -0.13 -0.04 3.22 3.06 3n1gA1 VAL 125 H -0.27 0.87 0.34 -0.55 8.24 8.62 3n1gA1 VAL 125 HA -0.11 0.27 1.07 -0.75 4.13 4.61 3n1gA1 VAL 125 HB -0.47 -0.02 0.10 -0.04 2.12 1.69 3n1gA1 VAL 125 HG13 0.12 0.01 -0.24 -0.04 0.97 0.82 3n1gA1 VAL 125 HG23 -0.22 0.01 -0.17 -0.04 0.95 0.53 3n1gA1 THR 126 H -0.05 0.62 0.29 -0.55 8.28 8.59 3n1gA1 THR 126 HA -0.00 0.05 0.82 -0.75 4.39 4.51 3n1gA1 THR 126 HB -0.04 -0.03 0.02 -0.04 4.32 4.22 3n1gA1 THR 126 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 3n1gA1 GLU 127 H 0.01 0.34 0.21 -0.55 8.60 8.61 3n1gA1 GLU 127 HA 0.06 0.05 0.78 -0.75 4.29 4.43 3n1gA1 GLU 127 HB2 -0.07 -0.08 0.09 -0.04 2.09 1.98 3n1gA1 GLU 127 HB3 -0.17 0.12 -0.05 -0.04 1.99 1.86 3n1gA1 GLU 127 HG2 0.01 0.04 -0.18 -0.04 2.34 2.17 3n1gA1 GLU 127 HG3 0.07 -0.02 -0.07 -0.04 2.34 2.28 3n1gA1 GLY 128 H 0.13 0.02 -0.00 -0.55 8.43 8.04 3n1gA1 GLY 128 HA2 0.17 0.26 1.05 -0.51 4.01 4.98 3n1gA1 GLY 128 HA3 0.21 0.25 0.54 -0.51 4.01 4.51 3n1gA1 TRP 129 H 0.33 0.43 0.24 -0.55 7.97 8.42 3n1gA1 TRP 129 HA 0.05 0.16 0.74 -0.75 4.62 4.83 3n1gA1 TRP 129 HB2 0.04 0.03 0.11 -0.04 3.23 3.37 3n1gA1 TRP 129 HB3 0.05 0.10 0.19 -0.04 3.23 3.53 3n1gA1 TRP 129 HD1 0.10 -0.22 -0.33 -0.04 7.22 6.73 3n1gA1 TRP 129 HE1 0.18 0.36 0.03 -0.04 10.20 10.73 3n1gA1 TRP 129 HE3 0.13 0.00 -0.07 -0.04 7.59 7.61 3n1gA1 TRP 129 HZ2 0.11 0.01 -0.08 -0.04 7.44 7.45 3n1gA1 TRP 129 HZ3 0.17 -0.05 -0.09 -0.04 7.13 7.12 3n1gA1 TRP 129 HH2 0.01 -0.07 -0.05 -0.04 7.19 7.04 3n1gA1 ASP 130 H -0.72 0.50 0.29 -0.55 8.40 7.93 3n1gA1 ASP 130 HA -0.46 0.11 1.00 -0.75 4.63 4.51 3n1gA1 ASP 130 HB2 -0.23 0.12 -0.14 -0.04 2.71 2.41 3n1gA1 ASP 130 HB3 -0.41 0.00 -0.08 -0.04 2.70 2.17 3n1gA1 GLU 131 H -0.43 0.08 0.18 -0.55 8.60 7.88 3n1gA1 GLU 131 HA -0.23 0.24 0.73 -0.75 4.29 4.27 3n1gA1 GLU 131 HB2 -0.10 0.04 0.16 -0.04 2.09 2.16 3n1gA1 GLU 131 HB3 -0.44 0.07 0.03 -0.04 1.99 1.61 3n1gA1 GLU 131 HG2 -0.37 -0.08 -0.01 -0.04 2.34 1.84 3n1gA1 GLU 131 HG3 -0.09 0.03 -0.13 -0.04 2.34 2.11 3n1gA1 ASP 132 H -0.15 -0.05 0.12 -0.55 8.40 7.77 3n1gA1 ASP 132 HA -0.02 0.23 0.63 -0.75 4.63 4.72 3n1gA1 ASP 132 HB2 -0.03 -0.11 0.09 -0.04 2.71 2.62 3n1gA1 ASP 132 HB3 0.08 0.10 0.02 -0.04 2.70 2.86 3n1gA1 GLY 133 H -0.04 -0.06 -0.13 -0.55 8.43 7.66 3n1gA1 GLY 133 HA2 0.15 0.03 0.14 -0.51 4.01 3.82 3n1gA1 GLY 133 HA3 0.02 0.26 0.35 -0.51 4.01 4.14 3n1gA1 HIS 134 H -0.39 -0.05 -0.10 -0.55 8.41 7.33 3n1gA1 HIS 134 HA -0.05 0.28 0.64 -0.75 4.63 4.74 3n1gA1 HIS 134 HB2 -0.16 0.03 0.07 -0.04 3.26 3.17 3n1gA1 HIS 134 HB3 -0.11 0.06 -0.05 -0.04 3.20 3.06 3n1gA1 HIS 134 HD2 -0.14 0.03 -0.08 -0.04 6.97 6.73 3n1gA1 HIS 134 HE1 -0.43 0.01 -0.09 -0.04 7.75 7.19 3n1gA1 HIS 135 H -0.22 -0.08 -0.26 -0.55 8.41 7.30 3n1gA1 HIS 135 HA -0.02 0.14 0.60 -0.75 4.63 4.60 3n1gA1 HIS 135 HB2 -0.72 -0.02 -0.06 -0.04 3.26 2.42 3n1gA1 HIS 135 HB3 -0.18 -0.00 0.02 -0.04 3.20 2.99 3n1gA1 HIS 135 HD2 -0.73 -0.08 -0.09 -0.04 6.97 6.02 3n1gA1 HIS 135 HE1 -0.49 0.04 -0.09 -0.04 7.75 7.17 3n1gA1 ALA 136 H 0.15 0.06 0.10 -0.55 8.40 8.17 3n1gA1 ALA 136 HA 0.11 0.10 0.36 -0.75 4.34 4.16 3n1gA1 ALA 136 HB3 0.08 0.01 0.07 -0.04 1.41 1.53 3n1gA1 GLN 137 H 0.08 0.12 0.14 -0.55 8.47 8.27 3n1gA1 GLN 137 HA 0.10 0.03 0.44 -0.75 4.36 4.17 3n1gA1 GLN 137 HB2 0.02 0.05 0.13 -0.04 2.15 2.32 3n1gA1 GLN 137 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 3n1gA1 GLN 137 HG2 0.02 0.03 -0.22 -0.04 2.40 2.18 3n1gA1 GLN 137 HG3 0.00 -0.05 0.07 -0.04 2.39 2.37 3n1gA1 GLN 137 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.93 3n1gA1 GLN 137 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 3n1gA1 ASP 138 H 0.10 0.10 0.15 -0.55 8.40 8.20 3n1gA1 ASP 138 HA 0.07 -0.04 0.27 -0.75 4.63 4.18 3n1gA1 ASP 138 HB2 0.01 0.29 0.08 -0.04 2.71 3.05 3n1gA1 ASP 138 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.75 3n1gA1 SER 139 H 0.22 0.39 -0.34 -0.55 8.46 8.18 3n1gA1 SER 139 HA 0.03 0.08 0.40 -0.75 4.49 4.25 3n1gA1 SER 139 HB2 0.08 0.19 0.01 -0.04 3.95 4.19 3n1gA1 SER 139 HB3 -0.15 -0.04 -0.00 -0.04 3.93 3.70 3n1gA1 LEU 140 H -0.01 0.22 0.12 -0.55 8.37 8.15 3n1gA1 LEU 140 HA 0.03 0.15 0.46 -0.75 4.35 4.24 3n1gA1 LEU 140 HB2 -0.03 0.02 -0.05 -0.04 1.64 1.54 3n1gA1 LEU 140 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.55 3n1gA1 LEU 140 HG -0.04 -0.03 -0.03 -0.04 1.64 1.50 3n1gA1 LEU 140 HD13 -0.01 0.08 -0.13 -0.04 0.93 0.82 3n1gA1 LEU 140 HD23 0.00 0.03 -0.12 -0.04 0.89 0.76 3n1gA1 HIS 141 H -0.17 0.07 -0.35 -0.55 8.41 7.41 3n1gA1 HIS 141 HA -0.16 0.21 0.55 -0.75 4.63 4.48 3n1gA1 HIS 141 HB2 -0.97 -0.08 -0.03 -0.04 3.26 2.14 3n1gA1 HIS 141 HB3 -0.71 0.04 0.00 -0.04 3.20 2.49 3n1gA1 HIS 141 HD2 -0.29 -0.06 -0.06 -0.04 6.97 6.52 3n1gA1 HIS 141 HE1 -0.11 -0.06 -0.29 -0.04 7.75 7.25 3n1gA1 TYR 142 H -0.08 0.36 -0.38 -0.55 8.29 7.63 3n1gA1 TYR 142 HA -0.11 0.21 0.70 -0.75 4.56 4.60 3n1gA1 TYR 142 HB2 0.04 0.15 0.03 -0.04 3.06 3.24 3n1gA1 TYR 142 HB3 0.06 -0.10 0.18 -0.04 2.98 3.08 3n1gA1 TYR 142 HD2 -0.08 0.18 0.04 -0.04 7.15 7.24 3n1gA1 TYR 142 HE2 -0.04 0.04 -0.27 -0.04 6.85 6.54 3n1gA1 GLU 143 H 0.17 0.26 -0.58 -0.55 8.60 7.90 3n1gA1 GLU 143 HA 0.29 0.24 0.95 -0.75 4.29 5.02 3n1gA1 GLU 143 HB2 0.10 0.03 0.05 -0.04 2.09 2.23 3n1gA1 GLU 143 HB3 0.10 0.03 0.11 -0.04 1.99 2.19 3n1gA1 GLU 143 HG2 0.16 0.29 -0.24 -0.04 2.34 2.51 3n1gA1 GLU 143 HG3 0.16 -0.10 -0.31 -0.04 2.34 2.05 3n1gA1 GLY 144 H 0.35 0.18 -0.06 -0.55 8.43 8.35 3n1gA1 GLY 144 HA2 0.25 0.14 0.37 -0.51 4.01 4.26 3n1gA1 GLY 144 HA3 0.11 0.09 0.56 -0.51 4.01 4.25 3n1gA1 ARG 145 H 0.06 0.29 -0.06 -0.55 8.46 8.20 3n1gA1 ARG 145 HA 0.05 0.16 0.96 -0.75 4.34 4.75 3n1gA1 ARG 145 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 3n1gA1 ARG 145 HB3 0.03 0.08 0.19 -0.04 1.80 2.06 3n1gA1 ARG 145 HG2 0.03 -0.05 -0.10 -0.04 1.67 1.51 3n1gA1 ARG 145 HG3 0.04 0.01 -0.19 -0.04 1.67 1.50 3n1gA1 ARG 145 HD2 0.03 0.51 -0.00 -0.04 3.22 3.71 3n1gA1 ARG 145 HD3 0.02 -0.08 -0.41 -0.04 3.22 2.71 3n1gA1 ALA 146 H -0.08 0.17 -0.09 -0.55 8.40 7.87 3n1gA1 ALA 146 HA -0.19 0.38 1.08 -0.75 4.34 4.85 3n1gA1 ALA 146 HB3 -0.63 -0.04 -0.22 -0.04 1.41 0.48 3n1gA1 LEU 147 H -0.30 0.69 0.38 -0.55 8.37 8.60 3n1gA1 LEU 147 HA 0.05 0.38 1.09 -0.75 4.35 5.11 3n1gA1 LEU 147 HB2 -0.15 -0.05 0.03 -0.04 1.64 1.42 3n1gA1 LEU 147 HB3 -0.02 0.02 0.03 -0.04 1.64 1.64 3n1gA1 LEU 147 HG 0.05 -0.07 -0.30 -0.04 1.64 1.28 3n1gA1 LEU 147 HD13 0.11 0.00 -0.11 -0.04 0.93 0.89 3n1gA1 LEU 147 HD23 0.13 0.05 -0.07 -0.04 0.89 0.96 3n1gA1 ASP 148 H 0.09 0.48 0.40 -0.55 8.40 8.82 3n1gA1 ASP 148 HA 0.05 0.35 1.10 -0.75 4.63 5.37 3n1gA1 ASP 148 HB2 -0.11 -0.15 0.22 -0.04 2.71 2.62 3n1gA1 ASP 148 HB3 -0.32 0.03 0.02 -0.04 2.70 2.39 3n1gA1 ILE 149 H -0.05 0.68 0.41 -0.55 8.25 8.74 3n1gA1 ILE 149 HA -0.12 0.25 1.26 -0.75 4.18 4.82 3n1gA1 ILE 149 HB -0.14 0.08 0.09 -0.04 1.89 1.88 3n1gA1 ILE 149 HG12 -0.16 0.12 0.01 -0.04 1.49 1.41 3n1gA1 ILE 149 HG13 -0.20 -0.11 -0.12 -0.04 1.21 0.74 3n1gA1 ILE 149 HG23 -0.14 -0.01 -0.28 -0.04 0.93 0.46 3n1gA1 ILE 149 HD13 -0.18 0.01 -0.15 -0.04 0.88 0.52 3n1gA1 THR 150 H -0.16 0.61 0.39 -0.55 8.28 8.57 3n1gA1 THR 150 HA -0.70 0.07 0.56 -0.75 4.39 3.56 3n1gA1 THR 150 HB -0.20 -0.07 0.17 -0.04 4.32 4.18 3n1gA1 THR 150 HG23 -0.14 -0.00 -0.12 -0.04 1.22 0.91 3n1gA1 THR 151 H -0.04 0.07 0.09 -0.55 8.28 7.85 3n1gA1 THR 151 HA -0.06 0.28 0.89 -0.75 4.39 4.75 3n1gA1 THR 151 HB -0.18 0.01 0.12 -0.04 4.32 4.22 3n1gA1 THR 151 HG23 -0.34 0.03 -0.05 -0.04 1.22 0.81 3n1gA1 SER 152 H -0.03 0.49 0.26 -0.55 8.46 8.63 3n1gA1 SER 152 HA -0.03 0.07 0.24 -0.75 4.49 4.03 3n1gA1 SER 152 HB2 -0.01 0.06 0.02 -0.04 3.95 3.98 3n1gA1 SER 152 HB3 -0.01 0.09 -0.00 -0.04 3.93 3.96 3n1gA1 ASP 153 H -0.06 0.02 -0.20 -0.55 8.40 7.61 3n1gA1 ASP 153 HA -0.03 0.23 0.63 -0.75 4.63 4.71 3n1gA1 ASP 153 HB2 -0.06 0.04 0.10 -0.04 2.71 2.74 3n1gA1 ASP 153 HB3 -0.06 0.09 0.05 -0.04 2.70 2.75 3n1gA1 ARG 154 H 0.01 0.40 -0.55 -0.55 8.46 7.76 3n1gA1 ARG 154 HA 0.16 0.02 0.23 -0.75 4.34 4.00 3n1gA1 ARG 154 HB2 0.00 0.17 -0.07 -0.04 1.90 1.96 3n1gA1 ARG 154 HB3 0.03 -0.06 0.23 -0.04 1.80 1.96 3n1gA1 ARG 154 HG2 0.03 -0.03 -0.01 -0.04 1.67 1.62 3n1gA1 ARG 154 HG3 0.06 -0.01 0.01 -0.04 1.67 1.70 3n1gA1 ARG 154 HD2 0.01 0.09 -0.14 -0.04 3.22 3.13 3n1gA1 ARG 154 HD3 0.00 0.03 -0.34 -0.04 3.22 2.87 3n1gA1 ASP 155 H -0.08 0.00 -0.36 -0.55 8.40 7.41 3n1gA1 ASP 155 HA -0.18 0.19 0.69 -0.75 4.63 4.58 3n1gA1 ASP 155 HB2 -0.16 0.14 -0.02 -0.04 2.71 2.63 3n1gA1 ASP 155 HB3 -0.26 -0.05 0.11 -0.04 2.70 2.45 3n1gA1 ARG 156 H -0.34 0.33 0.15 -0.55 8.46 8.05 3n1gA1 ARG 156 HA -1.88 0.05 0.30 -0.75 4.34 2.06 3n1gA1 ARG 156 HB2 -0.28 -0.00 0.14 -0.04 1.90 1.72 3n1gA1 ARG 156 HB3 -0.32 0.02 0.09 -0.04 1.80 1.55 3n1gA1 ARG 156 HG2 -0.36 0.20 0.12 -0.04 1.67 1.59 3n1gA1 ARG 156 HG3 -0.40 0.02 0.03 -0.04 1.67 1.28 3n1gA1 ARG 156 HD2 -0.14 -0.02 0.07 -0.04 3.22 3.09 3n1gA1 ARG 156 HD3 -0.11 -0.02 0.04 -0.04 3.22 3.08 3n1gA1 ASN 157 H -0.24 0.11 -0.28 -0.55 8.53 7.58 3n1gA1 ASN 157 HA -0.08 0.09 0.43 -0.75 4.76 4.45 3n1gA1 ASN 157 HB2 -0.12 -0.00 -0.01 -0.04 2.88 2.71 3n1gA1 ASN 157 HB3 -0.05 0.06 0.05 -0.04 2.79 2.81 3n1gA1 ASN 157 HD21 -0.05 0.02 0.02 -0.04 7.03 6.98 3n1gA1 ASN 157 HD22 -0.04 0.04 0.02 -0.04 7.74 7.71 3n1gA1 LYS 158 H -0.27 0.48 -0.44 -0.55 8.42 7.64 3n1gA1 LYS 158 HA 0.01 0.20 0.74 -0.75 4.32 4.51 3n1gA1 LYS 158 HB2 -0.37 0.09 0.05 -0.04 1.87 1.60 3n1gA1 LYS 158 HB3 -0.95 -0.04 0.06 -0.04 1.79 0.82 3n1gA1 LYS 158 HG2 -0.65 0.07 -0.05 -0.04 1.46 0.79 3n1gA1 LYS 158 HG3 -0.42 -0.06 -0.06 -0.04 1.46 0.88 3n1gA1 LYS 158 HD2 -0.69 -0.12 0.01 -0.04 1.69 0.85 3n1gA1 LYS 158 HD3 -2.20 0.02 -0.02 -0.04 1.68 -0.56 3n1gA1 LYS 158 HE2 -0.83 0.06 -0.03 -0.04 2.99 2.15 3n1gA1 LYS 158 HE3 -0.99 0.06 -0.04 -0.04 2.99 1.99 3n1gA1 TYR 159 H -0.07 0.58 -0.16 -0.55 8.29 8.09 3n1gA1 TYR 159 HA -0.15 0.00 0.14 -0.75 4.56 3.80 3n1gA1 TYR 159 HB2 -0.12 0.15 0.09 -0.04 3.06 3.14 3n1gA1 TYR 159 HB3 -0.46 -0.02 -0.08 -0.04 2.98 2.38 3n1gA1 TYR 159 HD2 -0.07 -0.00 -0.20 -0.04 7.15 6.84 3n1gA1 TYR 159 HE2 -0.07 -0.05 -0.15 -0.04 6.85 6.54 3n1gA1 GLY 160 H 0.09 0.23 -0.17 -0.55 8.43 8.03 3n1gA1 GLY 160 HA2 -0.06 0.07 0.43 -0.51 4.01 3.93 3n1gA1 GLY 160 HA3 0.16 0.20 0.29 -0.51 4.01 4.15 3n1gA1 LEU 161 H 0.16 0.20 -0.29 -0.55 8.37 7.90 3n1gA1 LEU 161 HA 0.10 0.07 0.45 -0.75 4.35 4.21 3n1gA1 LEU 161 HB2 0.20 0.03 0.06 -0.04 1.64 1.89 3n1gA1 LEU 161 HB3 0.51 0.09 0.09 -0.04 1.64 2.28 3n1gA1 LEU 161 HG 0.01 -0.01 -0.22 -0.04 1.64 1.39 3n1gA1 LEU 161 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 3n1gA1 LEU 161 HD23 0.04 0.02 -0.03 -0.04 0.89 0.89 3n1gA1 LEU 162 H 0.28 0.65 -0.03 -0.55 8.37 8.72 3n1gA1 LEU 162 HA 0.26 0.05 0.41 -0.75 4.35 4.31 3n1gA1 LEU 162 HB2 0.17 0.00 -0.03 -0.04 1.64 1.74 3n1gA1 LEU 162 HB3 -0.00 0.12 0.08 -0.04 1.64 1.79 3n1gA1 LEU 162 HG -0.06 0.00 -0.33 -0.04 1.64 1.21 3n1gA1 LEU 162 HD13 0.12 -0.00 -0.09 -0.04 0.93 0.92 3n1gA1 LEU 162 HD23 -0.21 -0.02 -0.32 -0.04 0.89 0.30 3n1gA1 ALA 163 H -0.05 0.57 -0.31 -0.55 8.40 8.06 3n1gA1 ALA 163 HA -0.09 -0.01 0.29 -0.75 4.34 3.78 3n1gA1 ALA 163 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 3n1gA1 ARG 164 H 0.02 0.38 -0.14 -0.55 8.46 8.17 3n1gA1 ARG 164 HA 0.01 0.03 0.49 -0.75 4.34 4.12 3n1gA1 ARG 164 HB2 0.02 0.09 0.12 -0.04 1.90 2.09 3n1gA1 ARG 164 HB3 0.03 0.03 0.10 -0.04 1.80 1.92 3n1gA1 ARG 164 HG2 0.01 -0.08 -0.22 -0.04 1.67 1.34 3n1gA1 ARG 164 HG3 0.00 0.01 -0.31 -0.04 1.67 1.33 3n1gA1 ARG 164 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 3n1gA1 ARG 164 HD3 0.01 -0.09 0.08 -0.04 3.22 3.18 3n1gA1 LEU 165 H 0.03 0.67 -0.15 -0.55 8.37 8.37 3n1gA1 LEU 165 HA -0.00 0.02 0.40 -0.75 4.35 4.02 3n1gA1 LEU 165 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 3n1gA1 LEU 165 HB3 0.01 -0.06 -0.04 -0.04 1.64 1.52 3n1gA1 LEU 165 HG -0.06 0.14 -0.06 -0.04 1.64 1.62 3n1gA1 LEU 165 HD13 -0.21 -0.03 -0.19 -0.04 0.93 0.46 3n1gA1 LEU 165 HD23 -0.11 -0.01 -0.05 -0.04 0.89 0.67 3n1gA1 ALA 166 H 0.03 0.45 -0.36 -0.55 8.40 7.97 3n1gA1 ALA 166 HA 0.21 0.01 0.41 -0.75 4.34 4.21 3n1gA1 ALA 166 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 3n1gA1 VAL 167 H 0.05 0.38 -0.15 -0.55 8.24 7.97 3n1gA1 VAL 167 HA 0.11 0.13 0.48 -0.75 4.13 4.09 3n1gA1 VAL 167 HB 0.03 0.13 0.17 -0.04 2.12 2.41 3n1gA1 VAL 167 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 3n1gA1 VAL 167 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 3n1gA1 GLU 168 H 0.04 0.48 -0.16 -0.55 8.60 8.42 3n1gA1 GLU 168 HA 0.02 0.03 0.33 -0.75 4.29 3.91 3n1gA1 GLU 168 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 3n1gA1 GLU 168 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 3n1gA1 GLU 168 HG2 0.01 0.32 0.06 -0.04 2.34 2.69 3n1gA1 GLU 168 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.19 3n1gA1 ALA 169 H 0.08 0.35 -0.39 -0.55 8.40 7.89 3n1gA1 ALA 169 HA 0.01 0.04 0.46 -0.75 4.34 4.09 3n1gA1 ALA 169 HB3 0.10 -0.02 0.05 -0.04 1.41 1.50 3n1gA1 GLY 170 H 0.05 0.44 -0.44 -0.55 8.43 7.94 3n1gA1 GLY 170 HA2 0.00 0.06 0.20 -0.51 4.01 3.76 3n1gA1 GLY 170 HA3 -0.07 0.06 0.53 -0.51 4.01 4.01 3n1gA1 PHE 171 H 0.18 0.36 0.01 -0.55 8.34 8.33 3n1gA1 PHE 171 HA 0.04 -0.02 0.56 -0.75 4.62 4.45 3n1gA1 PHE 171 HB2 0.03 0.08 -0.05 -0.04 3.15 3.16 3n1gA1 PHE 171 HB3 0.06 0.01 0.00 -0.04 3.06 3.09 3n1gA1 PHE 171 HD2 0.02 0.12 -0.11 -0.04 7.28 7.27 3n1gA1 PHE 171 HE2 0.00 -0.01 -0.19 -0.04 7.38 7.14 3n1gA1 PHE 171 HZ 0.00 -0.04 -0.14 -0.04 7.32 7.10 3n1gA1 ASP 172 H 0.21 0.15 0.40 -0.55 8.40 8.61 3n1gA1 ASP 172 HA 0.15 0.14 0.40 -0.75 4.63 4.56 3n1gA1 ASP 172 HB2 0.16 -0.12 0.04 -0.04 2.71 2.75 3n1gA1 ASP 172 HB3 0.12 0.28 -0.10 -0.04 2.70 2.96 3n1gA1 TRP 173 H 0.36 0.31 -0.01 -0.55 7.97 8.08 3n1gA1 TRP 173 HA 0.12 0.34 0.59 -0.75 4.62 4.91 3n1gA1 TRP 173 HB2 0.08 0.01 -0.19 -0.04 3.23 3.09 3n1gA1 TRP 173 HB3 0.11 -0.16 -0.02 -0.04 3.23 3.13 3n1gA1 TRP 173 HD1 0.10 0.10 -0.04 -0.04 7.22 7.34 3n1gA1 TRP 173 HE1 0.18 0.43 -0.01 -0.04 10.20 10.75 3n1gA1 TRP 173 HE3 0.23 -0.03 -0.23 -0.04 7.59 7.51 3n1gA1 TRP 173 HZ2 -1.10 0.03 -0.05 -0.04 7.44 6.27 3n1gA1 TRP 173 HZ3 -0.18 -0.06 -0.11 -0.04 7.13 6.74 3n1gA1 TRP 173 HH2 -0.88 -0.02 -0.06 -0.04 7.19 6.19 3n1gA1 VAL 174 H -0.34 0.59 0.26 -0.55 8.24 8.21 3n1gA1 VAL 174 HA -0.08 0.19 1.03 -0.75 4.13 4.51 3n1gA1 VAL 174 HB -0.08 0.00 0.13 -0.04 2.12 2.13 3n1gA1 VAL 174 HG13 -0.08 0.04 -0.08 -0.04 0.97 0.80 3n1gA1 VAL 174 HG23 0.03 0.01 -0.26 -0.04 0.95 0.68 3n1gA1 TYR 175 H -0.06 0.77 0.34 -0.55 8.29 8.80 3n1gA1 TYR 175 HA -0.32 0.30 1.05 -0.75 4.56 4.83 3n1gA1 TYR 175 HB2 -1.65 0.02 -0.15 -0.04 3.06 1.24 3n1gA1 TYR 175 HB3 -0.20 -0.07 0.14 -0.04 2.98 2.81 3n1gA1 TYR 175 HD2 0.01 0.08 -0.20 -0.04 7.15 7.00 3n1gA1 TYR 175 HE2 0.05 0.09 -0.10 -0.04 6.85 6.85 3n1gA1 TYR 176 H 0.15 0.83 0.16 -0.55 8.29 8.89 3n1gA1 TYR 176 HA -0.13 0.02 0.68 -0.75 4.56 4.38 3n1gA1 TYR 176 HB2 -0.03 0.06 0.04 -0.04 3.06 3.09 3n1gA1 TYR 176 HB3 -0.06 -0.10 0.28 -0.04 2.98 3.06 3n1gA1 TYR 176 HD2 0.02 0.09 -0.40 -0.04 7.15 6.81 3n1gA1 TYR 176 HE2 0.12 0.10 -0.04 -0.04 6.85 6.98 3n1gA1 GLU 177 H -0.25 0.25 0.32 -0.55 8.60 8.37 3n1gA1 GLU 177 HA -1.48 0.06 0.06 -0.75 4.29 2.17 3n1gA1 GLU 177 HB2 -0.46 0.02 0.06 -0.04 2.09 1.67 3n1gA1 GLU 177 HB3 -0.27 -0.00 0.06 -0.04 1.99 1.73 3n1gA1 GLU 177 HG2 -0.06 -0.02 -0.17 -0.04 2.34 2.05 3n1gA1 GLU 177 HG3 -0.13 0.01 0.01 -0.04 2.34 2.20 3n1gA1 SER 178 H -0.14 0.47 0.09 -0.55 8.46 8.34 3n1gA1 SER 178 HA 0.10 0.20 0.85 -0.75 4.49 4.89 3n1gA1 SER 178 HB2 -0.18 0.12 -0.15 -0.04 3.95 3.71 3n1gA1 SER 178 HB3 -0.69 -0.00 0.03 -0.04 3.93 3.24 3n1gA1 ARG 179 H 0.04 0.20 0.16 -0.55 8.46 8.31 3n1gA1 ARG 179 HA 0.05 0.13 0.66 -0.75 4.34 4.43 3n1gA1 ARG 179 HB2 -0.09 0.01 0.07 -0.04 1.90 1.84 3n1gA1 ARG 179 HB3 -0.14 0.02 0.13 -0.04 1.80 1.77 3n1gA1 ARG 179 HG2 -1.01 0.01 0.04 -0.04 1.67 0.67 3n1gA1 ARG 179 HG3 -0.41 -0.01 0.09 -0.04 1.67 1.30 3n1gA1 ARG 179 HD2 -0.24 0.01 0.03 -0.04 3.22 2.98 3n1gA1 ARG 179 HD3 -0.35 0.00 0.04 -0.04 3.22 2.87 3n1gA1 ASN 180 H 0.06 -0.06 -0.32 -0.55 8.53 7.66 3n1gA1 ASN 180 HA 0.24 0.23 0.74 -0.75 4.76 5.22 3n1gA1 ASN 180 HB2 0.17 -0.02 -0.01 -0.04 2.88 2.98 3n1gA1 ASN 180 HB3 0.14 0.04 0.08 -0.04 2.79 3.00 3n1gA1 ASN 180 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 3n1gA1 ASN 180 HD22 0.06 0.01 -0.00 -0.04 7.74 7.77 3n1gA1 HIS 181 H -0.07 0.21 -0.11 -0.55 8.41 7.89 3n1gA1 HIS 181 HA -0.29 0.19 0.42 -0.75 4.63 4.19 3n1gA1 HIS 181 HB2 -0.09 0.03 0.09 -0.04 3.26 3.25 3n1gA1 HIS 181 HB3 -0.04 0.14 -0.17 -0.04 3.20 3.09 3n1gA1 HIS 181 HD2 0.06 0.09 -0.50 -0.04 6.97 6.58 3n1gA1 HIS 181 HE1 0.06 0.03 -0.12 -0.04 7.75 7.67 3n1gA1 VAL 182 H -0.15 0.62 0.37 -0.55 8.24 8.53 3n1gA1 VAL 182 HA -0.11 0.05 1.03 -0.75 4.13 4.34 3n1gA1 VAL 182 HB -0.20 -0.01 0.07 -0.04 2.12 1.94 3n1gA1 VAL 182 HG13 -0.14 0.02 -0.16 -0.04 0.97 0.65 3n1gA1 VAL 182 HG23 -0.44 0.01 -0.08 -0.04 0.95 0.39 3n1gA1 HIS 183 H 0.07 0.70 0.45 -0.55 8.41 9.08 3n1gA1 HIS 183 HA 0.10 0.25 1.06 -0.75 4.63 5.28 3n1gA1 HIS 183 HB2 0.25 -0.07 0.06 -0.04 3.26 3.47 3n1gA1 HIS 183 HB3 0.16 0.04 0.25 -0.04 3.20 3.61 3n1gA1 HIS 183 HD2 0.48 -0.01 -0.39 -0.04 6.97 7.01 3n1gA1 HIS 183 HE1 -0.10 -0.16 -0.10 -0.04 7.75 7.35 3n1gA1 VAL 184 H -0.37 0.67 0.43 -0.55 8.24 8.42 3n1gA1 VAL 184 HA -0.07 0.32 1.06 -0.75 4.13 4.69 3n1gA1 VAL 184 HB -0.97 0.08 0.11 -0.04 2.12 1.31 3n1gA1 VAL 184 HG13 -0.35 -0.02 -0.21 -0.04 0.97 0.35 3n1gA1 VAL 184 HG23 -0.81 0.01 -0.03 -0.04 0.95 0.08 3n1gA1 SER 185 H 0.20 0.64 0.39 -0.55 8.46 9.15 3n1gA1 SER 185 HA 0.07 0.24 0.99 -0.75 4.49 5.04 3n1gA1 SER 185 HB2 0.09 0.10 0.11 -0.04 3.95 4.21 3n1gA1 SER 185 HB3 0.10 -0.14 -0.19 -0.04 3.93 3.66 3n1gA1 VAL 186 H 0.12 0.56 0.36 -0.55 8.24 8.72 3n1gA1 VAL 186 HA 0.14 0.04 1.08 -0.75 4.13 4.64 3n1gA1 VAL 186 HB 0.02 0.10 0.08 -0.04 2.12 2.28 3n1gA1 VAL 186 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 3n1gA1 VAL 186 HG23 0.05 -0.00 -0.05 -0.04 0.95 0.91 3n1gA1 LYS 187 H 0.05 0.10 0.21 -0.55 8.42 8.23 3n1gA1 LYS 187 HA 0.02 0.51 0.70 -0.75 4.32 4.79 3n1gA1 LYS 187 HB2 0.01 -0.07 0.09 -0.04 1.87 1.86 3n1gA1 LYS 187 HB3 0.01 -0.01 0.10 -0.04 1.79 1.86 3n1gA1 LYS 187 HG2 0.02 0.11 0.01 -0.04 1.46 1.56 3n1gA1 LYS 187 HG3 0.04 -0.06 0.18 -0.04 1.46 1.58 3n1gA1 LYS 187 HD2 0.02 -0.08 0.06 -0.04 1.69 1.64 3n1gA1 LYS 187 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 3n1gA1 LYS 187 HE2 0.04 -0.01 0.06 -0.04 2.99 3.03 3n1gA1 LYS 187 HE3 0.02 -0.12 0.03 -0.04 2.99 2.89 3n1gA1 ALA 188 H 0.01 0.18 0.16 -0.55 8.40 8.20 3n1gA1 ALA 188 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3n1gA1 ALA 188 HB3 0.01 0.00 0.09 -0.04 1.41 1.46 3n1gA1 ASP 189 H -0.00 0.07 0.09 -0.55 8.40 8.02 3n1gA1 ASP 189 HA -0.01 0.15 0.41 -0.75 4.63 4.42 3n1gA1 ASP 189 HB2 -0.01 0.03 0.16 -0.04 2.71 2.84 3n1gA1 ASP 189 HB3 -0.02 0.07 0.12 -0.04 2.70 2.83