============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 25 0.840 25.630 -24.537 10.044 -99.200 -91.000 TRP 29 1.040 30.346 -24.112 5.888 -99.200 -91.000 TRP6 29 1.020 32.382 -23.019 5.345 -99.200 -91.000 TYR 32 0.840 34.643 -23.448 9.650 -99.200 -91.000 TRP 35 1.040 30.540 -14.294 13.107 -99.200 -91.000 TRP6 35 1.020 30.275 -12.722 11.366 -99.200 -91.000 TRP 36 1.040 21.924 -10.612 14.590 -99.200 -91.000 TRP6 36 1.020 21.004 -11.323 12.527 -99.200 -91.000 TRP 42 1.040 33.086 -9.246 6.363 -99.200 -91.000 TRP6 42 1.020 31.940 -11.276 6.794 -99.200 -91.000 PHE 74 1.000 24.345 -18.941 12.530 -99.200 -91.000 TYR 89 0.840 20.728 -6.217 12.647 -99.200 -91.000 TRP 90 1.040 26.779 -8.465 6.600 -99.200 -91.000 TRP6 90 1.020 27.409 -9.543 4.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nmsA1 GLY 18 HA2 0.00 -0.08 0.15 -0.51 4.01 3.58 2nmsA1 GLY 18 HA3 0.01 -0.01 0.11 -0.51 4.01 3.61 2nmsA1 ILE 19 H 0.01 0.08 0.11 -0.55 8.25 7.90 2nmsA1 ILE 19 HA 0.03 0.18 0.71 -0.75 4.18 4.34 2nmsA1 ILE 19 HB 0.02 0.10 -0.13 -0.04 1.89 1.83 2nmsA1 ILE 19 HG12 0.02 -0.04 -0.18 -0.04 1.49 1.24 2nmsA1 ILE 19 HG13 0.03 -0.01 0.08 -0.04 1.21 1.27 2nmsA1 ILE 19 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.83 2nmsA1 ILE 19 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 2nmsA1 PRO 20 HA 0.02 0.03 0.59 -0.51 4.44 4.57 2nmsA1 PRO 20 HB2 0.00 0.08 0.03 -0.04 2.28 2.36 2nmsA1 PRO 20 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2nmsA1 PRO 20 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 2nmsA1 PRO 20 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2nmsA1 PRO 20 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 2nmsA1 PRO 20 HD3 0.01 0.12 0.19 -0.04 3.65 3.92 2nmsA1 GLN 21 H 0.04 0.10 0.21 -0.55 8.47 8.27 2nmsA1 GLN 21 HA 0.14 0.06 0.34 -0.75 4.36 4.14 2nmsA1 GLN 21 HB2 -0.06 -0.05 0.15 -0.04 2.15 2.15 2nmsA1 GLN 21 HB3 -0.08 -0.02 -0.00 -0.04 2.02 1.87 2nmsA1 GLN 21 HG2 0.11 0.02 0.14 -0.04 2.40 2.62 2nmsA1 GLN 21 HG3 0.22 -0.01 0.05 -0.04 2.39 2.61 2nmsA1 GLN 21 HE21 0.15 0.00 -0.00 -0.04 6.97 7.08 2nmsA1 GLN 21 HE22 0.12 0.05 0.05 -0.04 7.69 7.87 2nmsA1 ILE 22 H -0.04 0.09 -0.12 -0.55 8.25 7.63 2nmsA1 ILE 22 HA 0.01 0.31 1.01 -0.75 4.18 4.75 2nmsA1 ILE 22 HB -0.20 -0.07 -0.19 -0.04 1.89 1.40 2nmsA1 ILE 22 HG12 0.00 0.04 -0.29 -0.04 1.49 1.21 2nmsA1 ILE 22 HG13 0.04 0.06 -0.14 -0.04 1.21 1.12 2nmsA1 ILE 22 HG23 -0.04 -0.05 -0.16 -0.04 0.93 0.65 2nmsA1 ILE 22 HD13 -0.01 -0.05 -0.25 -0.04 0.88 0.53 2nmsA1 THR 23 H 0.00 0.73 0.30 -0.55 8.28 8.76 2nmsA1 THR 23 HA -0.02 0.13 0.92 -0.75 4.39 4.68 2nmsA1 THR 23 HB -0.02 0.13 0.04 -0.04 4.32 4.42 2nmsA1 THR 23 HG23 -0.04 -0.05 -0.10 -0.04 1.22 0.99 2nmsA1 GLY 24 H -0.03 0.29 0.22 -0.55 8.43 8.37 2nmsA1 GLY 24 HA2 -0.07 0.25 0.59 -0.51 4.01 4.28 2nmsA1 GLY 24 HA3 -0.03 0.06 0.32 -0.51 4.01 3.84 2nmsA1 PRO 25 HA -0.03 0.01 0.61 -0.51 4.44 4.52 2nmsA1 PRO 25 HB2 -0.02 0.12 0.02 -0.04 2.28 2.36 2nmsA1 PRO 25 HB3 -0.03 0.02 0.17 -0.04 2.02 2.14 2nmsA1 PRO 25 HG2 0.00 0.01 0.02 -0.04 2.03 2.03 2nmsA1 PRO 25 HG3 -0.05 -0.00 0.12 -0.04 2.03 2.06 2nmsA1 PRO 25 HD2 -0.05 0.10 0.19 -0.04 3.68 3.88 2nmsA1 PRO 25 HD3 -0.06 0.19 0.26 -0.04 3.65 4.00 2nmsA1 THR 26 H -0.02 0.10 0.26 -0.55 8.28 8.07 2nmsA1 THR 26 HA -0.03 0.16 0.49 -0.75 4.39 4.26 2nmsA1 THR 26 HB -0.02 0.02 0.20 -0.04 4.32 4.47 2nmsA1 THR 26 HG23 -0.02 -0.00 0.10 -0.04 1.22 1.26 2nmsA1 THR 27 H -0.01 0.14 -0.07 -0.55 8.28 7.79 2nmsA1 THR 27 HA 0.01 0.17 0.76 -0.75 4.39 4.58 2nmsA1 THR 27 HB -0.00 0.04 -0.07 -0.04 4.32 4.25 2nmsA1 THR 27 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 2nmsA1 VAL 28 H 0.03 0.74 0.35 -0.55 8.24 8.81 2nmsA1 VAL 28 HA -0.00 0.13 0.92 -0.75 4.13 4.42 2nmsA1 VAL 28 HB -0.00 0.01 -0.11 -0.04 2.12 1.98 2nmsA1 VAL 28 HG13 0.04 -0.00 -0.13 -0.04 0.97 0.83 2nmsA1 VAL 28 HG23 -0.03 0.04 -0.03 -0.04 0.95 0.88 2nmsA1 ASN 29 H -0.01 0.20 0.21 -0.55 8.53 8.39 2nmsA1 ASN 29 HA 0.01 0.31 1.19 -0.75 4.76 5.52 2nmsA1 ASN 29 HB2 0.00 -0.02 -0.09 -0.04 2.88 2.73 2nmsA1 ASN 29 HB3 -0.00 -0.02 0.08 -0.04 2.79 2.80 2nmsA1 ASN 29 HD21 0.00 -0.01 -0.15 -0.04 7.03 6.83 2nmsA1 ASN 29 HD22 -0.00 -0.03 -0.11 -0.04 7.74 7.55 2nmsA1 GLY 30 H 0.01 0.67 0.38 -0.55 8.43 8.94 2nmsA1 GLY 30 HA2 -0.01 0.19 0.82 -0.51 4.01 4.50 2nmsA1 GLY 30 HA3 -0.00 0.02 0.20 -0.51 4.01 3.72 2nmsA1 LEU 31 H 0.00 0.16 0.14 -0.55 8.37 8.13 2nmsA1 LEU 31 HA 0.01 0.22 1.00 -0.75 4.35 4.82 2nmsA1 LEU 31 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.56 2nmsA1 LEU 31 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2nmsA1 LEU 31 HG 0.01 0.03 -0.14 -0.04 1.64 1.49 2nmsA1 LEU 31 HD13 0.00 0.02 -0.09 -0.04 0.93 0.83 2nmsA1 LEU 31 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 2nmsA1 GLU 32 H 0.01 0.85 0.30 -0.55 8.60 9.22 2nmsA1 GLU 32 HA 0.02 0.01 0.19 -0.75 4.29 3.75 2nmsA1 GLU 32 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2nmsA1 GLU 32 HB3 0.01 -0.09 0.14 -0.04 1.99 2.01 2nmsA1 GLU 32 HG2 0.01 0.09 -0.13 -0.04 2.34 2.27 2nmsA1 GLU 32 HG3 0.02 -0.07 0.04 -0.04 2.34 2.28 2nmsA1 ARG 33 H 0.02 0.82 0.22 -0.55 8.46 8.96 2nmsA1 ARG 33 HA 0.01 0.01 0.33 -0.75 4.34 3.94 2nmsA1 ARG 33 HB2 0.01 0.37 0.29 -0.04 1.90 2.52 2nmsA1 ARG 33 HB3 0.01 -0.06 0.21 -0.04 1.80 1.91 2nmsA1 ARG 33 HG2 0.01 -0.09 -0.23 -0.04 1.67 1.31 2nmsA1 ARG 33 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 2nmsA1 ARG 33 HD2 0.01 -0.02 0.05 -0.04 3.22 3.21 2nmsA1 ARG 33 HD3 0.01 0.03 0.09 -0.04 3.22 3.32 2nmsA1 GLY 34 H 0.01 0.60 -0.34 -0.55 8.43 8.15 2nmsA1 GLY 34 HA2 -0.00 0.11 0.57 -0.51 4.01 4.19 2nmsA1 GLY 34 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 2nmsA1 SER 35 H -0.01 0.24 0.26 -0.55 8.46 8.40 2nmsA1 SER 35 HA -0.01 0.34 0.91 -0.75 4.49 4.97 2nmsA1 SER 35 HB2 -0.01 -0.01 -0.13 -0.04 3.95 3.75 2nmsA1 SER 35 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 2nmsA1 LEU 36 H -0.04 0.58 0.31 -0.55 8.37 8.68 2nmsA1 LEU 36 HA -0.05 0.11 0.72 -0.75 4.35 4.38 2nmsA1 LEU 36 HB2 -0.05 0.07 -0.01 -0.04 1.64 1.61 2nmsA1 LEU 36 HB3 -0.03 -0.01 -0.21 -0.04 1.64 1.35 2nmsA1 LEU 36 HG -0.04 -0.00 -0.02 -0.04 1.64 1.54 2nmsA1 LEU 36 HD13 -0.10 0.00 -0.38 -0.04 0.93 0.42 2nmsA1 LEU 36 HD23 -0.01 -0.02 -0.26 -0.04 0.89 0.57 2nmsA1 THR 37 H -0.08 0.19 0.20 -0.55 8.28 8.04 2nmsA1 THR 37 HA -0.18 0.36 1.22 -0.75 4.39 5.03 2nmsA1 THR 37 HB -0.12 0.02 0.02 -0.04 4.32 4.20 2nmsA1 THR 37 HG23 -0.08 -0.02 -0.15 -0.04 1.22 0.93 2nmsA1 VAL 38 H -0.28 0.59 0.36 -0.55 8.24 8.37 2nmsA1 VAL 38 HA -0.17 0.13 0.86 -0.75 4.13 4.20 2nmsA1 VAL 38 HB -0.70 -0.06 0.06 -0.04 2.12 1.38 2nmsA1 VAL 38 HG13 -0.12 0.01 -0.16 -0.04 0.97 0.67 2nmsA1 VAL 38 HG23 -0.28 0.01 -0.32 -0.04 0.95 0.32 2nmsA1 GLN 39 H -0.14 0.21 0.16 -0.55 8.47 8.15 2nmsA1 GLN 39 HA -0.21 0.33 1.12 -0.75 4.36 4.85 2nmsA1 GLN 39 HB2 -0.10 -0.03 0.12 -0.04 2.15 2.10 2nmsA1 GLN 39 HB3 -0.11 0.05 -0.10 -0.04 2.02 1.82 2nmsA1 GLN 39 HG2 -0.10 0.05 -0.16 -0.04 2.40 2.15 2nmsA1 GLN 39 HG3 -0.10 -0.09 -0.25 -0.04 2.39 1.90 2nmsA1 GLN 39 HE21 -0.05 -0.00 -0.07 -0.04 6.97 6.82 2nmsA1 GLN 39 HE22 -0.06 -0.02 -0.10 -0.04 7.69 7.47 2nmsA1 CYS 40 H -0.47 0.54 0.25 -0.55 8.50 8.27 2nmsA1 CYS 40 HA -0.18 0.34 1.20 -0.75 4.58 5.19 2nmsA1 CYS 40 HB2 -1.21 -0.09 0.13 -0.04 2.97 1.75 2nmsA1 CYS 40 HB3 -0.31 0.05 0.02 -0.04 2.97 2.69 2nmsA1 VAL 41 H -0.09 0.29 0.15 -0.55 8.24 8.04 2nmsA1 VAL 41 HA -0.12 0.24 1.05 -0.75 4.13 4.55 2nmsA1 VAL 41 HB -0.06 -0.09 0.05 -0.04 2.12 1.99 2nmsA1 VAL 41 HG13 -0.12 0.06 -0.03 -0.04 0.97 0.84 2nmsA1 VAL 41 HG23 -0.08 -0.01 -0.12 -0.04 0.95 0.69 2nmsA1 TYR 42 H -0.45 0.63 0.35 -0.55 8.29 8.27 2nmsA1 TYR 42 HA 0.02 0.33 1.09 -0.75 4.56 5.24 2nmsA1 TYR 42 HB2 0.09 -0.02 0.06 -0.04 3.06 3.15 2nmsA1 TYR 42 HB3 0.03 -0.07 -0.10 -0.04 2.98 2.80 2nmsA1 TYR 42 HD2 0.27 0.12 -0.22 -0.04 7.15 7.28 2nmsA1 TYR 42 HE2 0.26 -0.15 -0.26 -0.04 6.85 6.66 2nmsA1 ARG 43 H 0.36 0.35 0.25 -0.55 8.46 8.86 2nmsA1 ARG 43 HA 0.10 0.15 0.65 -0.75 4.34 4.49 2nmsA1 ARG 43 HB2 0.33 -0.03 0.11 -0.04 1.90 2.27 2nmsA1 ARG 43 HB3 0.15 -0.05 0.11 -0.04 1.80 1.96 2nmsA1 ARG 43 HG2 0.07 -0.02 -0.11 -0.04 1.67 1.57 2nmsA1 ARG 43 HG3 0.11 0.11 -0.13 -0.04 1.67 1.71 2nmsA1 ARG 43 HD2 0.07 -0.01 -0.48 -0.04 3.22 2.75 2nmsA1 ARG 43 HD3 0.13 -0.11 -0.41 -0.04 3.22 2.79 2nmsA1 SER 44 H 0.08 0.13 0.14 -0.55 8.46 8.27 2nmsA1 SER 44 HA 0.09 -0.00 0.43 -0.75 4.49 4.25 2nmsA1 SER 44 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 2nmsA1 SER 44 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 2nmsA1 GLY 45 H 0.01 0.06 0.16 -0.55 8.43 8.12 2nmsA1 GLY 45 HA2 -0.18 0.00 0.36 -0.51 4.01 3.68 2nmsA1 GLY 45 HA3 -0.49 0.27 0.83 -0.51 4.01 4.11 2nmsA1 TRP 46 H 0.11 0.47 -0.11 -0.55 7.97 7.88 2nmsA1 TRP 46 HA -0.46 0.19 0.78 -0.75 4.62 4.38 2nmsA1 TRP 46 HB2 -0.29 0.08 -0.08 -0.04 3.23 2.90 2nmsA1 TRP 46 HB3 -0.46 -0.04 0.02 -0.04 3.23 2.71 2nmsA1 TRP 46 HD1 0.12 0.29 -0.06 -0.04 7.22 7.53 2nmsA1 TRP 46 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.10 2nmsA1 TRP 46 HE3 -1.53 -0.03 -0.15 -0.04 7.59 5.83 2nmsA1 TRP 46 HZ2 -0.04 0.00 -0.05 -0.04 7.44 7.30 2nmsA1 TRP 46 HZ3 -0.12 -0.04 -0.18 -0.04 7.13 6.76 2nmsA1 TRP 46 HH2 -0.04 0.00 -0.08 -0.04 7.19 7.04 2nmsA1 GLU 47 H 0.22 0.01 -0.17 -0.55 8.60 8.11 2nmsA1 GLU 47 HA 0.29 0.06 0.24 -0.75 4.29 4.12 2nmsA1 GLU 47 HB2 0.14 -0.03 0.00 -0.04 2.09 2.17 2nmsA1 GLU 47 HB3 0.17 0.00 -0.01 -0.04 1.99 2.11 2nmsA1 GLU 47 HG2 0.15 0.11 0.04 -0.04 2.34 2.60 2nmsA1 GLU 47 HG3 0.39 0.06 0.05 -0.04 2.34 2.80 2nmsA1 THR 48 H 0.21 0.03 -0.39 -0.55 8.28 7.58 2nmsA1 THR 48 HA 0.09 0.31 0.71 -0.75 4.39 4.76 2nmsA1 THR 48 HB 0.12 -0.01 -0.02 -0.04 4.32 4.37 2nmsA1 THR 48 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 2nmsA1 TYR 49 H 0.46 0.34 -0.24 -0.55 8.29 8.30 2nmsA1 TYR 49 HA 0.07 0.02 0.41 -0.75 4.56 4.31 2nmsA1 TYR 49 HB2 0.11 0.12 0.01 -0.04 3.06 3.27 2nmsA1 TYR 49 HB3 0.13 -0.04 -0.09 -0.04 2.98 2.94 2nmsA1 TYR 49 HD2 0.20 -0.12 -0.19 -0.04 7.15 7.00 2nmsA1 TYR 49 HE2 0.16 0.02 -0.05 -0.04 6.85 6.93 2nmsA1 LEU 50 H 0.13 0.56 0.34 -0.55 8.37 8.85 2nmsA1 LEU 50 HA 0.05 -0.07 0.44 -0.75 4.35 4.01 2nmsA1 LEU 50 HB2 0.18 0.07 0.16 -0.04 1.64 2.01 2nmsA1 LEU 50 HB3 0.18 0.04 -0.01 -0.04 1.64 1.81 2nmsA1 LEU 50 HG 0.04 -0.06 -0.10 -0.04 1.64 1.48 2nmsA1 LEU 50 HD13 0.02 -0.01 0.07 -0.04 0.93 0.96 2nmsA1 LEU 50 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 2nmsA1 LYS 51 H -0.05 0.00 0.23 -0.55 8.42 8.04 2nmsA1 LYS 51 HA -0.50 0.36 1.07 -0.75 4.32 4.50 2nmsA1 LYS 51 HB2 -0.58 -0.14 0.02 -0.04 1.87 1.13 2nmsA1 LYS 51 HB3 -2.05 0.05 0.01 -0.04 1.79 -0.25 2nmsA1 LYS 51 HG2 -0.27 0.04 -0.06 -0.04 1.46 1.13 2nmsA1 LYS 51 HG3 -0.52 -0.09 -0.10 -0.04 1.46 0.71 2nmsA1 LYS 51 HD2 -0.73 -0.01 -0.15 -0.04 1.69 0.77 2nmsA1 LYS 51 HD3 -0.28 0.06 -0.64 -0.04 1.68 0.78 2nmsA1 LYS 51 HE2 -0.66 -0.13 -0.20 -0.04 2.99 1.96 2nmsA1 LYS 51 HE3 -0.56 0.01 -0.21 -0.04 2.99 2.19 2nmsA1 TRP 52 H -0.75 0.76 0.37 -0.55 7.97 7.80 2nmsA1 TRP 52 HA 0.09 0.12 0.79 -0.75 4.62 4.87 2nmsA1 TRP 52 HB2 0.05 -0.02 0.00 -0.04 3.23 3.22 2nmsA1 TRP 52 HB3 0.00 0.03 0.02 -0.04 3.23 3.23 2nmsA1 TRP 52 HD1 -0.04 -0.03 -0.58 -0.04 7.22 6.52 2nmsA1 TRP 52 HE1 0.01 0.00 -0.44 -0.04 10.20 9.73 2nmsA1 TRP 52 HE3 -0.05 -0.01 -0.44 -0.04 7.59 7.06 2nmsA1 TRP 52 HZ2 -0.00 0.06 -0.19 -0.04 7.44 7.26 2nmsA1 TRP 52 HZ3 -0.47 -0.01 -0.22 -0.04 7.13 6.38 2nmsA1 TRP 52 HH2 -1.92 0.02 -0.17 -0.04 7.19 5.08 2nmsA1 TRP 53 H 0.58 0.53 0.26 -0.55 7.97 8.80 2nmsA1 TRP 53 HA 0.27 0.37 1.03 -0.75 4.62 5.54 2nmsA1 TRP 53 HB2 0.19 -0.03 -0.07 -0.04 3.23 3.28 2nmsA1 TRP 53 HB3 0.19 -0.08 0.17 -0.04 3.23 3.47 2nmsA1 TRP 53 HD1 0.14 -0.05 -0.11 -0.04 7.22 7.15 2nmsA1 TRP 53 HE1 -0.33 -0.00 -0.14 -0.04 10.20 9.68 2nmsA1 TRP 53 HE3 0.14 0.06 0.06 -0.04 7.59 7.81 2nmsA1 TRP 53 HZ2 -0.52 -0.01 -0.16 -0.04 7.44 6.71 2nmsA1 TRP 53 HZ3 0.01 -0.01 -0.25 -0.04 7.13 6.84 2nmsA1 TRP 53 HH2 -0.08 -0.01 -0.19 -0.04 7.19 6.87 2nmsA1 CYS 54 H 0.21 0.45 0.23 -0.55 8.50 8.84 2nmsA1 CYS 54 HA 0.06 0.18 0.95 -0.75 4.58 5.02 2nmsA1 CYS 54 HB2 -0.08 -0.02 -0.24 -0.04 2.97 2.59 2nmsA1 CYS 54 HB3 0.38 -0.02 -0.09 -0.04 2.97 3.20 2nmsA1 ARG 55 H -0.11 0.65 0.30 -0.55 8.46 8.74 2nmsA1 ARG 55 HA -0.75 0.16 1.00 -0.75 4.34 4.00 2nmsA1 ARG 55 HB2 -0.24 0.00 0.02 -0.04 1.90 1.64 2nmsA1 ARG 55 HB3 -0.17 0.01 0.18 -0.04 1.80 1.78 2nmsA1 ARG 55 HG2 -0.32 -0.03 -0.21 -0.04 1.67 1.07 2nmsA1 ARG 55 HG3 -0.99 0.01 0.01 -0.04 1.67 0.66 2nmsA1 ARG 55 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 2nmsA1 ARG 55 HD3 -0.09 -0.04 -0.03 -0.04 3.22 3.02 2nmsA1 GLY 56 H -0.38 0.69 0.30 -0.55 8.43 8.49 2nmsA1 GLY 56 HA2 -0.10 -0.09 0.41 -0.51 4.01 3.73 2nmsA1 GLY 56 HA3 -0.04 0.22 0.85 -0.51 4.01 4.52 2nmsA1 ALA 57 H 0.03 0.09 0.13 -0.55 8.40 8.10 2nmsA1 ALA 57 HA 0.13 0.15 0.39 -0.75 4.34 4.26 2nmsA1 ALA 57 HB3 0.04 -0.00 0.06 -0.04 1.41 1.47 2nmsA1 ILE 58 H 0.13 0.06 -0.17 -0.55 8.25 7.72 2nmsA1 ILE 58 HA 0.24 0.12 0.58 -0.75 4.18 4.36 2nmsA1 ILE 58 HB 0.06 0.02 0.00 -0.04 1.89 1.93 2nmsA1 ILE 58 HG12 0.08 -0.07 -0.02 -0.04 1.49 1.44 2nmsA1 ILE 58 HG13 0.05 0.05 -0.01 -0.04 1.21 1.26 2nmsA1 ILE 58 HG23 0.08 -0.04 -0.08 -0.04 0.93 0.85 2nmsA1 ILE 58 HD13 0.09 0.03 -0.07 -0.04 0.88 0.89 2nmsA1 TRP 59 H 0.30 0.17 0.07 -0.55 7.97 7.96 2nmsA1 TRP 59 HA -0.51 0.13 0.19 -0.75 4.62 3.67 2nmsA1 TRP 59 HB2 -0.94 0.06 -0.01 -0.04 3.23 2.29 2nmsA1 TRP 59 HB3 -0.25 -0.06 0.05 -0.04 3.23 2.93 2nmsA1 TRP 59 HD1 -0.17 -0.03 -0.41 -0.04 7.22 6.58 2nmsA1 TRP 59 HE1 -0.12 0.00 -0.13 -0.04 10.20 9.92 2nmsA1 TRP 59 HE3 -2.01 0.01 -0.16 -0.04 7.59 5.39 2nmsA1 TRP 59 HZ2 0.09 0.00 -0.14 -0.04 7.44 7.35 2nmsA1 TRP 59 HZ3 -0.14 -0.02 -0.21 -0.04 7.13 6.72 2nmsA1 TRP 59 HH2 0.26 0.07 -0.19 -0.04 7.19 7.30 2nmsA1 ARG 60 H 0.15 0.00 -0.24 -0.55 8.46 7.82 2nmsA1 ARG 60 HA 0.05 0.11 0.38 -0.75 4.34 4.12 2nmsA1 ARG 60 HB2 0.05 -0.08 0.04 -0.04 1.90 1.87 2nmsA1 ARG 60 HB3 0.02 0.06 -0.07 -0.04 1.80 1.77 2nmsA1 ARG 60 HG2 0.09 0.05 -0.01 -0.04 1.67 1.76 2nmsA1 ARG 60 HG3 0.16 -0.06 -0.01 -0.04 1.67 1.71 2nmsA1 ARG 60 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 2nmsA1 ARG 60 HD3 0.04 0.02 -0.02 -0.04 3.22 3.23 2nmsA1 ASP 61 H -0.01 0.02 -0.22 -0.55 8.40 7.63 2nmsA1 ASP 61 HA -0.09 0.21 0.71 -0.75 4.63 4.71 2nmsA1 ASP 61 HB2 -0.04 0.03 0.16 -0.04 2.71 2.82 2nmsA1 ASP 61 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.65 2nmsA1 CYS 62 H -0.23 0.29 -0.99 -0.55 8.50 7.03 2nmsA1 CYS 62 HA -0.14 0.11 0.26 -0.75 4.58 4.06 2nmsA1 CYS 62 HB2 -0.53 0.35 0.01 -0.04 2.97 2.76 2nmsA1 CYS 62 HB3 -0.43 -0.14 -0.22 -0.04 2.97 2.13 2nmsA1 LYS 63 H -0.13 0.62 0.25 -0.55 8.42 8.61 2nmsA1 LYS 63 HA -0.11 0.18 0.91 -0.75 4.32 4.54 2nmsA1 LYS 63 HB2 -0.09 0.10 0.11 -0.04 1.87 1.94 2nmsA1 LYS 63 HB3 -0.08 -0.14 0.26 -0.04 1.79 1.79 2nmsA1 LYS 63 HG2 -0.04 0.04 -0.08 -0.04 1.46 1.34 2nmsA1 LYS 63 HG3 -0.06 0.03 0.02 -0.04 1.46 1.41 2nmsA1 LYS 63 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.60 2nmsA1 LYS 63 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 2nmsA1 LYS 63 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2nmsA1 LYS 63 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2nmsA1 ILE 64 H -0.16 0.23 -0.03 -0.55 8.25 7.74 2nmsA1 ILE 64 HA -0.02 0.01 0.51 -0.75 4.18 3.92 2nmsA1 ILE 64 HB -0.16 0.01 0.06 -0.04 1.89 1.76 2nmsA1 ILE 64 HG12 -0.51 -0.03 -0.15 -0.04 1.49 0.76 2nmsA1 ILE 64 HG13 -0.40 0.04 -0.11 -0.04 1.21 0.71 2nmsA1 ILE 64 HG23 -0.06 0.00 -0.28 -0.04 0.93 0.55 2nmsA1 ILE 64 HD13 -0.60 0.00 -0.11 -0.04 0.88 0.14 2nmsA1 LEU 65 H 0.17 0.59 0.49 -0.55 8.37 9.08 2nmsA1 LEU 65 HA 0.10 0.12 0.77 -0.75 4.35 4.58 2nmsA1 LEU 65 HB2 0.39 0.04 0.13 -0.04 1.64 2.17 2nmsA1 LEU 65 HB3 0.24 -0.05 0.04 -0.04 1.64 1.84 2nmsA1 LEU 65 HG 0.15 0.06 0.02 -0.04 1.64 1.84 2nmsA1 LEU 65 HD13 0.40 -0.02 -0.08 -0.04 0.93 1.19 2nmsA1 LEU 65 HD23 0.08 -0.01 -0.20 -0.04 0.89 0.71 2nmsA1 VAL 66 H 0.25 0.27 0.26 -0.55 8.24 8.47 2nmsA1 VAL 66 HA 0.10 0.13 0.45 -0.75 4.13 4.05 2nmsA1 VAL 66 HB 0.14 0.12 -0.34 -0.04 2.12 2.00 2nmsA1 VAL 66 HG13 0.20 -0.02 -0.35 -0.04 0.97 0.75 2nmsA1 VAL 66 HG23 0.08 0.02 -0.09 -0.04 0.95 0.91 2nmsA1 LYS 67 H 0.10 0.30 0.15 -0.55 8.42 8.41 2nmsA1 LYS 67 HA 0.19 0.18 0.69 -0.75 4.32 4.63 2nmsA1 LYS 67 HB2 0.24 0.09 0.03 -0.04 1.87 2.19 2nmsA1 LYS 67 HB3 0.23 -0.00 -0.18 -0.04 1.79 1.80 2nmsA1 LYS 67 HG2 0.01 -0.06 -0.22 -0.04 1.46 1.15 2nmsA1 LYS 67 HG3 0.05 -0.01 -0.18 -0.04 1.46 1.28 2nmsA1 LYS 67 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.45 2nmsA1 LYS 67 HD3 0.05 0.18 -0.11 -0.04 1.68 1.76 2nmsA1 LYS 67 HE2 -0.05 0.01 -0.20 -0.04 2.99 2.71 2nmsA1 LYS 67 HE3 -0.25 -0.03 -0.16 -0.04 2.99 2.50 2nmsA1 THR 68 H 0.05 0.52 0.36 -0.55 8.28 8.67 2nmsA1 THR 68 HA 0.03 0.19 0.77 -0.75 4.39 4.64 2nmsA1 THR 68 HB 0.01 -0.05 0.22 -0.04 4.32 4.45 2nmsA1 THR 68 HG23 -0.01 0.06 -0.03 -0.04 1.22 1.20 2nmsA1 SER 69 H 0.02 0.12 0.20 -0.55 8.46 8.25 2nmsA1 SER 69 HA 0.02 0.22 0.72 -0.75 4.49 4.69 2nmsA1 SER 69 HB2 0.01 0.05 0.18 -0.04 3.95 4.15 2nmsA1 SER 69 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 2nmsA1 GLY 70 H 0.02 -0.02 -0.21 -0.55 8.43 7.67 2nmsA1 GLY 70 HA2 0.02 0.27 0.05 -0.51 4.01 3.85 2nmsA1 GLY 70 HA3 0.02 0.27 0.64 -0.51 4.01 4.43 2nmsA1 SER 71 H 0.02 -0.16 -0.13 -0.55 8.46 7.64 2nmsA1 SER 71 HA 0.03 0.27 0.80 -0.75 4.49 4.84 2nmsA1 SER 71 HB2 0.02 -0.09 0.20 -0.04 3.95 4.05 2nmsA1 SER 71 HB3 0.02 0.11 0.01 -0.04 3.93 4.03 2nmsA1 GLU 72 H 0.03 0.14 0.15 -0.55 8.60 8.38 2nmsA1 GLU 72 HA 0.05 0.27 0.99 -0.75 4.29 4.85 2nmsA1 GLU 72 HB2 0.04 -0.03 0.14 -0.04 2.09 2.19 2nmsA1 GLU 72 HB3 0.04 0.03 0.27 -0.04 1.99 2.29 2nmsA1 GLU 72 HG2 0.07 0.15 0.05 -0.04 2.34 2.57 2nmsA1 GLU 72 HG3 0.06 -0.01 -0.06 -0.04 2.34 2.28 2nmsA1 GLN 73 H 0.03 -0.02 -0.17 -0.55 8.47 7.76 2nmsA1 GLN 73 HA 0.02 0.08 0.59 -0.75 4.36 4.30 2nmsA1 GLN 73 HB2 0.02 -0.07 0.07 -0.04 2.15 2.13 2nmsA1 GLN 73 HB3 0.02 0.15 0.02 -0.04 2.02 2.17 2nmsA1 GLN 73 HG2 0.02 0.06 0.05 -0.04 2.40 2.48 2nmsA1 GLN 73 HG3 0.02 -0.14 0.06 -0.04 2.39 2.29 2nmsA1 GLN 73 HE21 0.01 0.05 0.03 -0.04 6.97 7.02 2nmsA1 GLN 73 HE22 0.02 -0.13 0.04 -0.04 7.69 7.58 2nmsA1 GLU 74 H 0.02 0.09 0.22 -0.55 8.60 8.39 2nmsA1 GLU 74 HA 0.03 0.22 0.72 -0.75 4.29 4.51 2nmsA1 GLU 74 HB2 0.02 -0.01 0.11 -0.04 2.09 2.16 2nmsA1 GLU 74 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 2nmsA1 GLU 74 HG2 0.02 0.01 -0.26 -0.04 2.34 2.07 2nmsA1 GLU 74 HG3 0.02 0.03 -0.23 -0.04 2.34 2.11 2nmsA1 VAL 75 H 0.03 0.68 0.43 -0.55 8.24 8.83 2nmsA1 VAL 75 HA 0.02 0.15 0.98 -0.75 4.13 4.53 2nmsA1 VAL 75 HB 0.04 -0.04 0.08 -0.04 2.12 2.16 2nmsA1 VAL 75 HG13 0.03 0.03 -0.02 -0.04 0.97 0.97 2nmsA1 VAL 75 HG23 0.03 0.04 -0.07 -0.04 0.95 0.90 2nmsA1 LYS 76 H 0.02 0.23 0.22 -0.55 8.42 8.34 2nmsA1 LYS 76 HA 0.03 0.28 1.15 -0.75 4.32 5.04 2nmsA1 LYS 76 HB2 0.02 -0.05 -0.13 -0.04 1.87 1.67 2nmsA1 LYS 76 HB3 0.02 -0.03 0.05 -0.04 1.79 1.78 2nmsA1 LYS 76 HG2 0.02 -0.01 -0.31 -0.04 1.46 1.12 2nmsA1 LYS 76 HG3 0.02 0.01 -0.29 -0.04 1.46 1.16 2nmsA1 LYS 76 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.51 2nmsA1 LYS 76 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 2nmsA1 LYS 76 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.82 2nmsA1 LYS 76 HE3 0.02 0.26 0.00 -0.04 2.99 3.23 2nmsA1 ARG 77 H 0.05 0.81 0.18 -0.55 8.46 8.95 2nmsA1 ARG 77 HA 0.03 0.06 0.81 -0.75 4.34 4.50 2nmsA1 ARG 77 HB2 0.07 0.15 0.27 -0.04 1.90 2.34 2nmsA1 ARG 77 HB3 0.04 -0.02 0.13 -0.04 1.80 1.92 2nmsA1 ARG 77 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 2nmsA1 ARG 77 HG3 0.05 -0.12 -0.41 -0.04 1.67 1.14 2nmsA1 ARG 77 HD2 0.06 0.19 0.13 -0.04 3.22 3.56 2nmsA1 ARG 77 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 2nmsA1 ASP 78 H 0.03 0.15 0.07 -0.55 8.40 8.10 2nmsA1 ASP 78 HA 0.03 0.03 0.36 -0.75 4.63 4.29 2nmsA1 ASP 78 HB2 0.05 0.23 0.27 -0.04 2.71 3.23 2nmsA1 ASP 78 HB3 0.04 -0.01 0.22 -0.04 2.70 2.91 2nmsA1 ARG 79 H 0.05 0.18 0.24 -0.55 8.46 8.38 2nmsA1 ARG 79 HA 0.03 0.14 0.67 -0.75 4.34 4.42 2nmsA1 ARG 79 HB2 0.06 0.01 0.10 -0.04 1.90 2.03 2nmsA1 ARG 79 HB3 0.04 0.11 0.17 -0.04 1.80 2.08 2nmsA1 ARG 79 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.54 2nmsA1 ARG 79 HG3 0.03 -0.10 -0.05 -0.04 1.67 1.52 2nmsA1 ARG 79 HD2 0.03 0.27 -0.03 -0.04 3.22 3.46 2nmsA1 ARG 79 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 2nmsA1 VAL 80 H 0.06 0.38 -0.35 -0.55 8.24 7.77 2nmsA1 VAL 80 HA 0.02 0.39 1.18 -0.75 4.13 4.96 2nmsA1 VAL 80 HB 0.14 0.07 0.04 -0.04 2.12 2.33 2nmsA1 VAL 80 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.85 2nmsA1 VAL 80 HG23 0.18 -0.03 -0.18 -0.04 0.95 0.88 2nmsA1 SER 81 H -0.03 0.67 0.38 -0.55 8.46 8.94 2nmsA1 SER 81 HA 0.03 0.27 1.21 -0.75 4.49 5.24 2nmsA1 SER 81 HB2 0.01 0.01 -0.03 -0.04 3.95 3.89 2nmsA1 SER 81 HB3 0.01 -0.04 -0.10 -0.04 3.93 3.75 2nmsA1 ILE 82 H 0.03 0.74 0.40 -0.55 8.25 8.86 2nmsA1 ILE 82 HA 0.01 0.38 1.01 -0.75 4.18 4.83 2nmsA1 ILE 82 HB 0.08 0.00 -0.25 -0.04 1.89 1.68 2nmsA1 ILE 82 HG12 0.10 -0.07 -0.34 -0.04 1.49 1.14 2nmsA1 ILE 82 HG13 0.19 0.07 -0.22 -0.04 1.21 1.21 2nmsA1 ILE 82 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 2nmsA1 ILE 82 HD13 0.11 0.01 -0.32 -0.04 0.88 0.63 2nmsA1 LYS 83 H 0.07 0.55 0.26 -0.55 8.42 8.74 2nmsA1 LYS 83 HA 0.05 0.17 0.72 -0.75 4.32 4.51 2nmsA1 LYS 83 HB2 0.03 -0.02 -0.17 -0.04 1.87 1.66 2nmsA1 LYS 83 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2nmsA1 LYS 83 HG2 0.05 0.04 -0.24 -0.04 1.46 1.27 2nmsA1 LYS 83 HG3 0.03 0.04 -0.12 -0.04 1.46 1.38 2nmsA1 LYS 83 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2nmsA1 LYS 83 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2nmsA1 LYS 83 HE2 0.02 -0.04 0.08 -0.04 2.99 3.01 2nmsA1 LYS 83 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 2nmsA1 ASP 84 H 0.07 0.25 0.04 -0.55 8.40 8.21 2nmsA1 ASP 84 HA 0.23 0.06 0.82 -0.75 4.63 4.99 2nmsA1 ASP 84 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.65 2nmsA1 ASP 84 HB3 0.07 0.18 0.16 -0.04 2.70 3.07 2nmsA1 ASN 85 H 0.17 0.51 0.06 -0.55 8.53 8.73 2nmsA1 ASN 85 HA 0.07 0.15 0.87 -0.75 4.76 5.11 2nmsA1 ASN 85 HB2 0.05 0.08 0.07 -0.04 2.88 3.04 2nmsA1 ASN 85 HB3 0.05 0.13 0.27 -0.04 2.79 3.19 2nmsA1 ASN 85 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2nmsA1 ASN 85 HD22 0.01 0.08 0.01 -0.04 7.74 7.80 2nmsA1 GLN 86 H 0.11 0.33 -0.07 -0.55 8.47 8.29 2nmsA1 GLN 86 HA 0.24 0.08 0.34 -0.75 4.36 4.27 2nmsA1 GLN 86 HB2 0.09 -0.02 0.05 -0.04 2.15 2.23 2nmsA1 GLN 86 HB3 0.13 -0.00 -0.00 -0.04 2.02 2.11 2nmsA1 GLN 86 HG2 0.21 0.08 0.02 -0.04 2.40 2.67 2nmsA1 GLN 86 HG3 0.15 -0.06 -0.15 -0.04 2.39 2.28 2nmsA1 GLN 86 HE21 0.06 0.12 0.02 -0.04 6.97 7.13 2nmsA1 GLN 86 HE22 0.07 0.00 -0.25 -0.04 7.69 7.47 2nmsA1 LYS 87 H 0.05 0.06 -0.21 -0.55 8.42 7.77 2nmsA1 LYS 87 HA 0.03 0.12 0.49 -0.75 4.32 4.21 2nmsA1 ASN 88 H 0.01 0.04 -0.22 -0.55 8.53 7.81 2nmsA1 ASN 88 HA -0.03 0.15 0.57 -0.75 4.76 4.69 2nmsA1 ASN 88 HB2 -0.01 0.02 0.07 -0.04 2.88 2.93 2nmsA1 ASN 88 HB3 -0.04 0.03 0.07 -0.04 2.79 2.81 2nmsA1 ASN 88 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.87 2nmsA1 ASN 88 HD22 -0.01 0.12 -0.33 -0.04 7.74 7.47 2nmsA1 ARG 89 H -0.03 0.02 -0.54 -0.55 8.46 7.35 2nmsA1 ARG 89 HA -0.38 -0.08 0.22 -0.75 4.34 3.35 2nmsA1 ARG 89 HB2 -0.26 0.13 -0.13 -0.04 1.90 1.60 2nmsA1 ARG 89 HB3 -0.75 0.16 0.20 -0.04 1.80 1.37 2nmsA1 ARG 89 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.56 2nmsA1 ARG 89 HG3 -0.06 0.09 -0.21 -0.04 1.67 1.45 2nmsA1 ARG 89 HD2 0.03 0.01 -0.42 -0.04 3.22 2.79 2nmsA1 ARG 89 HD3 0.02 -0.12 -0.07 -0.04 3.22 3.02 2nmsA1 THR 90 H -0.00 0.29 -0.18 -0.55 8.28 7.84 2nmsA1 THR 90 HA -0.02 0.31 0.83 -0.75 4.39 4.76 2nmsA1 THR 90 HB -0.11 0.04 -0.14 -0.04 4.32 4.08 2nmsA1 THR 90 HG23 -0.07 0.11 -0.27 -0.04 1.22 0.95 2nmsA1 PHE 91 H 0.16 0.42 0.22 -0.55 8.34 8.59 2nmsA1 PHE 91 HA 0.06 0.11 1.15 -0.75 4.62 5.19 2nmsA1 PHE 91 HB2 0.04 -0.00 -0.16 -0.04 3.15 2.98 2nmsA1 PHE 91 HB3 0.11 -0.07 -0.03 -0.04 3.06 3.03 2nmsA1 PHE 91 HD2 0.13 -0.02 -0.18 -0.04 7.28 7.16 2nmsA1 PHE 91 HE2 -0.00 0.05 -0.15 -0.04 7.38 7.23 2nmsA1 PHE 91 HZ -0.13 -0.01 -0.23 -0.04 7.32 6.90 2nmsA1 THR 92 H 0.13 0.66 0.35 -0.55 8.28 8.87 2nmsA1 THR 92 HA -0.13 0.40 1.23 -0.75 4.39 5.13 2nmsA1 THR 92 HB -0.01 -0.05 0.15 -0.04 4.32 4.37 2nmsA1 THR 92 HG23 -0.09 -0.01 -0.21 -0.04 1.22 0.87 2nmsA1 VAL 93 H -0.28 0.70 0.37 -0.55 8.24 8.48 2nmsA1 VAL 93 HA -0.19 0.23 0.96 -0.75 4.13 4.37 2nmsA1 VAL 93 HB -1.01 -0.05 0.12 -0.04 2.12 1.14 2nmsA1 VAL 93 HG13 -1.39 0.01 -0.14 -0.04 0.97 -0.60 2nmsA1 VAL 93 HG23 -0.22 0.01 -0.14 -0.04 0.95 0.56 2nmsA1 THR 94 H -0.16 0.80 0.38 -0.55 8.28 8.74 2nmsA1 THR 94 HA -0.17 0.25 1.19 -0.75 4.39 4.90 2nmsA1 THR 94 HB -0.06 -0.06 0.08 -0.04 4.32 4.24 2nmsA1 THR 94 HG23 -0.05 -0.01 -0.23 -0.04 1.22 0.89 2nmsA1 MET 95 H -0.12 0.65 0.33 -0.55 8.47 8.78 2nmsA1 MET 95 HA -0.02 0.37 1.16 -0.75 4.52 5.28 2nmsA1 MET 95 HB2 -0.04 -0.06 0.14 -0.04 2.15 2.14 2nmsA1 MET 95 HB3 0.03 0.06 -0.00 -0.04 2.03 2.07 2nmsA1 MET 95 HG2 0.04 0.04 -0.11 -0.04 2.63 2.56 2nmsA1 MET 95 HG3 -0.19 -0.05 -0.22 -0.04 2.56 2.06 2nmsA1 MET 95 HE3 0.34 0.01 -0.10 -0.04 2.10 2.32 2nmsA1 GLU 96 H 0.01 0.63 0.29 -0.55 8.60 8.99 2nmsA1 GLU 96 HA -0.01 0.13 0.90 -0.75 4.29 4.56 2nmsA1 GLU 96 HB2 0.01 0.02 0.03 -0.04 2.09 2.10 2nmsA1 GLU 96 HB3 0.00 -0.07 0.12 -0.04 1.99 2.01 2nmsA1 GLU 96 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.12 2nmsA1 GLU 96 HG3 -0.01 0.05 -0.15 -0.04 2.34 2.18 2nmsA1 ASP 97 H 0.01 0.13 0.13 -0.55 8.40 8.11 2nmsA1 ASP 97 HA 0.01 0.11 0.29 -0.75 4.63 4.30 2nmsA1 ASP 97 HB2 0.01 -0.05 -0.00 -0.04 2.71 2.63 2nmsA1 ASP 97 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 2nmsA1 LEU 98 H 0.01 0.46 -0.30 -0.55 8.37 7.99 2nmsA1 LEU 98 HA 0.04 0.11 0.24 -0.75 4.35 3.98 2nmsA1 LEU 98 HB2 0.02 -0.01 -0.18 -0.04 1.64 1.42 2nmsA1 LEU 98 HB3 0.03 -0.00 -0.23 -0.04 1.64 1.39 2nmsA1 LEU 98 HG 0.01 0.18 -0.44 -0.04 1.64 1.35 2nmsA1 LEU 98 HD13 0.00 0.00 -0.33 -0.04 0.93 0.57 2nmsA1 LEU 98 HD23 0.02 0.02 -0.20 -0.04 0.89 0.69 2nmsA1 MET 99 H 0.05 0.21 0.16 -0.55 8.47 8.34 2nmsA1 MET 99 HA 0.03 0.18 0.89 -0.75 4.52 4.86 2nmsA1 MET 99 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 2nmsA1 MET 99 HB3 0.03 -0.07 0.11 -0.04 2.03 2.06 2nmsA1 MET 99 HG2 0.03 0.10 -0.12 -0.04 2.63 2.60 2nmsA1 MET 99 HG3 0.04 0.15 -0.07 -0.04 2.56 2.64 2nmsA1 MET 99 HE3 0.02 -0.01 0.02 -0.04 2.10 2.10 2nmsA1 LYS 100 H 0.03 0.21 0.12 -0.55 8.42 8.23 2nmsA1 LYS 100 HA 0.03 0.11 0.33 -0.75 4.32 4.04 2nmsA1 LYS 100 HB2 0.02 0.01 0.05 -0.04 1.87 1.92 2nmsA1 LYS 100 HB3 0.02 0.08 0.08 -0.04 1.79 1.93 2nmsA1 LYS 100 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 2nmsA1 LYS 100 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 2nmsA1 LYS 100 HD2 0.02 0.07 -0.03 -0.04 1.69 1.70 2nmsA1 LYS 100 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.56 2nmsA1 LYS 100 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 2nmsA1 LYS 100 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2nmsA1 THR 101 H 0.04 0.01 -0.38 -0.55 8.28 7.40 2nmsA1 THR 101 HA 0.03 0.18 0.48 -0.75 4.39 4.33 2nmsA1 THR 101 HB 0.03 0.06 0.10 -0.04 4.32 4.47 2nmsA1 THR 101 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 2nmsA1 ASP 102 H 0.07 0.35 -0.45 -0.55 8.40 7.82 2nmsA1 ASP 102 HA 0.15 0.12 0.46 -0.75 4.63 4.61 2nmsA1 ASP 102 HB2 0.10 0.10 -0.01 -0.04 2.71 2.85 2nmsA1 ASP 102 HB3 0.18 0.00 -0.05 -0.04 2.70 2.79 2nmsA1 ALA 103 H 0.08 0.14 -0.32 -0.55 8.40 7.76 2nmsA1 ALA 103 HA 0.13 0.12 0.30 -0.75 4.34 4.13 2nmsA1 ALA 103 HB3 0.05 -0.02 0.15 -0.04 1.41 1.55 2nmsA1 ASP 104 H 0.21 0.40 0.42 -0.55 8.40 8.88 2nmsA1 ASP 104 HA 0.00 0.01 0.42 -0.75 4.63 4.31 2nmsA1 ASP 104 HB2 -0.04 0.22 -0.53 -0.04 2.71 2.33 2nmsA1 ASP 104 HB3 -0.39 -0.01 -0.11 -0.04 2.70 2.15 2nmsA1 THR 105 H -0.12 0.11 0.19 -0.55 8.28 7.91 2nmsA1 THR 105 HA 0.00 0.18 0.96 -0.75 4.39 4.78 2nmsA1 THR 105 HB -0.08 -0.14 0.09 -0.04 4.32 4.15 2nmsA1 THR 105 HG23 -0.21 0.03 -0.23 -0.04 1.22 0.77 2nmsA1 TYR 106 H 0.01 0.72 0.37 -0.55 8.29 8.84 2nmsA1 TYR 106 HA -0.24 0.14 1.04 -0.75 4.56 4.74 2nmsA1 TYR 106 HB2 -0.69 0.01 0.05 -0.04 3.06 2.39 2nmsA1 TYR 106 HB3 -1.65 0.08 0.15 -0.04 2.98 1.52 2nmsA1 TYR 106 HD2 -0.60 0.05 -0.26 -0.04 7.15 6.30 2nmsA1 TYR 106 HE2 0.03 0.05 -0.08 -0.04 6.85 6.81 2nmsA1 TRP 107 H -0.11 0.56 0.29 -0.55 7.97 8.17 2nmsA1 TRP 107 HA -0.02 0.27 0.97 -0.75 4.62 5.08 2nmsA1 TRP 107 HB2 0.07 -0.08 -0.09 -0.04 3.23 3.09 2nmsA1 TRP 107 HB3 0.10 -0.01 -0.22 -0.04 3.23 3.06 2nmsA1 TRP 107 HD1 -0.04 0.15 -0.41 -0.04 7.22 6.88 2nmsA1 TRP 107 HE1 0.10 0.10 -0.46 -0.04 10.20 9.90 2nmsA1 TRP 107 HE3 0.25 -0.07 -0.37 -0.04 7.59 7.36 2nmsA1 TRP 107 HZ2 0.16 0.04 -0.02 -0.04 7.44 7.58 2nmsA1 TRP 107 HZ3 0.08 0.17 -0.28 -0.04 7.13 7.05 2nmsA1 TRP 107 HH2 0.05 -0.01 -0.05 -0.04 7.19 7.14 2nmsA1 CYS 108 H 0.28 0.50 0.20 -0.55 8.50 8.93 2nmsA1 CYS 108 HA 0.46 0.22 0.88 -0.75 4.58 5.38 2nmsA1 CYS 108 HB2 0.19 0.11 0.11 -0.04 2.97 3.34 2nmsA1 CYS 108 HB3 0.12 -0.03 0.04 -0.04 2.97 3.05 2nmsA1 GLY 109 H -0.63 0.64 0.21 -0.55 8.43 8.10 2nmsA1 GLY 109 HA2 -0.50 0.32 1.18 -0.51 4.01 4.50 2nmsA1 GLY 109 HA3 -3.03 -0.03 0.24 -0.51 4.01 0.69 2nmsA1 ILE 110 H -0.24 0.62 0.38 -0.55 8.25 8.47 2nmsA1 ILE 110 HA -0.25 0.33 0.93 -0.75 4.18 4.43 2nmsA1 ILE 110 HB -0.34 -0.12 0.07 -0.04 1.89 1.46 2nmsA1 ILE 110 HG12 -0.29 0.07 -0.16 -0.04 1.49 1.06 2nmsA1 ILE 110 HG13 -0.11 -0.05 -0.43 -0.04 1.21 0.57 2nmsA1 ILE 110 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 2nmsA1 ILE 110 HD13 -0.23 -0.00 -0.17 -0.04 0.88 0.44 2nmsA1 GLU 111 H 0.28 0.67 0.25 -0.55 8.60 9.25 2nmsA1 GLU 111 HA 0.43 0.25 0.72 -0.75 4.29 4.94 2nmsA1 GLU 111 HB2 0.61 0.09 -0.16 -0.04 2.09 2.58 2nmsA1 GLU 111 HB3 0.61 -0.04 -0.16 -0.04 1.99 2.36 2nmsA1 GLU 111 HG2 0.18 -0.09 -0.28 -0.04 2.34 2.11 2nmsA1 GLU 111 HG3 0.26 0.13 0.00 -0.04 2.34 2.69 2nmsA1 LYS 112 H 0.26 0.60 0.24 -0.55 8.42 8.97 2nmsA1 LYS 112 HA -0.00 0.00 0.42 -0.75 4.32 3.98 2nmsA1 LYS 112 HB2 -0.22 0.09 0.13 -0.04 1.87 1.83 2nmsA1 LYS 112 HB3 -1.06 -0.00 -0.07 -0.04 1.79 0.62 2nmsA1 LYS 112 HG2 -0.23 -0.00 -0.09 -0.04 1.46 1.10 2nmsA1 LYS 112 HG3 -0.12 -0.01 0.14 -0.04 1.46 1.43 2nmsA1 LYS 112 HD2 -0.15 -0.00 -0.02 -0.04 1.69 1.47 2nmsA1 LYS 112 HD3 -0.21 0.17 -0.06 -0.04 1.68 1.54 2nmsA1 LYS 112 HE2 -1.26 -0.04 -0.16 -0.04 2.99 1.49 2nmsA1 LYS 112 HE3 -0.37 -0.01 -0.11 -0.04 2.99 2.46 2nmsA1 THR 113 H -0.04 0.16 0.13 -0.55 8.28 7.98 2nmsA1 THR 113 HA -0.00 0.02 0.38 -0.75 4.39 4.03 2nmsA1 THR 113 HB -0.02 0.03 0.18 -0.04 4.32 4.47 2nmsA1 THR 113 HG23 -0.05 0.00 0.07 -0.04 1.22 1.19 2nmsA1 GLY 114 H 0.06 0.04 -0.18 -0.55 8.43 7.81 2nmsA1 GLY 114 HA2 0.07 -0.03 0.33 -0.51 4.01 3.87 2nmsA1 GLY 114 HA3 0.07 0.20 0.81 -0.51 4.01 4.59 2nmsA1 ASN 115 H 0.21 0.60 -0.08 -0.55 8.53 8.71 2nmsA1 ASN 115 HA 0.20 0.25 1.10 -0.75 4.76 5.55 2nmsA1 ASN 115 HB2 0.69 0.02 0.00 -0.04 2.88 3.55 2nmsA1 ASN 115 HB3 0.49 -0.02 0.05 -0.04 2.79 3.26 2nmsA1 ASN 115 HD21 0.15 -0.01 -0.04 -0.04 7.03 7.09 2nmsA1 ASN 115 HD22 0.26 -0.01 0.00 -0.04 7.74 7.95 2nmsA1 ASP 116 H 0.15 0.28 0.21 -0.55 8.40 8.49 2nmsA1 ASP 116 HA 0.18 0.17 0.51 -0.75 4.63 4.74 2nmsA1 ASP 116 HB2 0.55 0.09 0.14 -0.04 2.71 3.44 2nmsA1 ASP 116 HB3 0.39 0.01 0.13 -0.04 2.70 3.19 2nmsA1 LEU 117 H -0.06 0.49 0.38 -0.55 8.37 8.63 2nmsA1 LEU 117 HA -0.19 0.15 0.84 -0.75 4.35 4.41 2nmsA1 LEU 117 HB2 -0.48 -0.01 -0.04 -0.04 1.64 1.07 2nmsA1 LEU 117 HB3 -0.31 -0.01 0.06 -0.04 1.64 1.34 2nmsA1 LEU 117 HG -0.99 -0.09 -0.43 -0.04 1.64 0.09 2nmsA1 LEU 117 HD13 -2.15 -0.00 -0.14 -0.04 0.93 -1.41 2nmsA1 LEU 117 HD23 -0.28 0.03 0.00 -0.04 0.89 0.60 2nmsA1 GLY 118 H 0.02 0.27 0.20 -0.55 8.43 8.38 2nmsA1 GLY 118 HA2 0.21 0.43 0.75 -0.51 4.01 4.89 2nmsA1 GLY 118 HA3 0.61 -0.02 0.25 -0.51 4.01 4.34 2nmsA1 VAL 119 H 0.30 0.41 0.24 -0.55 8.24 8.64 2nmsA1 VAL 119 HA 0.04 0.12 0.81 -0.75 4.13 4.35 2nmsA1 VAL 119 HB 0.03 0.05 -0.16 -0.04 2.12 2.00 2nmsA1 VAL 119 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.72 2nmsA1 VAL 119 HG23 -0.05 0.05 -0.03 -0.04 0.95 0.88 2nmsA1 THR 120 H -0.44 0.10 0.13 -0.55 8.28 7.52 2nmsA1 THR 120 HA -0.57 0.26 0.83 -0.75 4.39 4.15 2nmsA1 THR 120 HB -0.54 0.02 0.03 -0.04 4.32 3.80 2nmsA1 THR 120 HG23 -1.92 -0.01 -0.04 -0.04 1.22 -0.79 2nmsA1 VAL 121 H -0.17 0.60 0.26 -0.55 8.24 8.38 2nmsA1 VAL 121 HA -0.01 0.32 0.75 -0.75 4.13 4.44 2nmsA1 VAL 121 HB 0.27 -0.10 -0.07 -0.04 2.12 2.18 2nmsA1 VAL 121 HG13 0.17 0.01 -0.31 -0.04 0.97 0.79 2nmsA1 VAL 121 HG23 0.15 0.06 -0.28 -0.04 0.95 0.84 2nmsA1 GLN 122 H 0.00 0.50 0.18 -0.55 8.47 8.61 2nmsA1 GLN 122 HA 0.04 0.10 0.97 -0.75 4.36 4.72 2nmsA1 GLN 122 HB2 -0.02 0.01 0.13 -0.04 2.15 2.23 2nmsA1 GLN 122 HB3 0.01 -0.03 0.27 -0.04 2.02 2.22 2nmsA1 GLN 122 HG2 0.03 0.11 -0.18 -0.04 2.40 2.32 2nmsA1 GLN 122 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 2nmsA1 GLN 122 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 2nmsA1 GLN 122 HE22 0.02 0.03 -0.19 -0.04 7.69 7.51 2nmsA1 VAL 123 H 0.18 0.64 0.41 -0.55 8.24 8.92 2nmsA1 VAL 123 HA 0.07 0.21 1.02 -0.75 4.13 4.68 2nmsA1 VAL 123 HB 0.25 0.02 0.13 -0.04 2.12 2.48 2nmsA1 VAL 123 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.66 2nmsA1 VAL 123 HG23 -0.07 0.00 -0.17 -0.04 0.95 0.67 2nmsA1 THR 124 H 0.04 0.78 0.44 -0.55 8.28 9.00 2nmsA1 THR 124 HA 0.05 0.14 0.99 -0.75 4.39 4.82 2nmsA1 THR 124 HB 0.02 -0.01 0.07 -0.04 4.32 4.36 2nmsA1 THR 124 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.02 2nmsA1 ILE 125 H 0.04 0.24 0.18 -0.55 8.25 8.15 2nmsA1 ILE 125 HA 0.02 0.28 1.03 -0.75 4.18 4.76 2nmsA1 ILE 125 HB 0.04 0.01 0.07 -0.04 1.89 1.96 2nmsA1 ILE 125 HG12 0.06 -0.06 -0.49 -0.04 1.49 0.96 2nmsA1 ILE 125 HG13 0.06 0.08 -0.15 -0.04 1.21 1.16 2nmsA1 ILE 125 HG23 0.03 -0.01 -0.53 -0.04 0.93 0.37 2nmsA1 ILE 125 HD13 0.04 0.03 -0.28 -0.04 0.88 0.62 2nmsA1 ASP 126 H 0.01 0.65 0.40 -0.55 8.40 8.91 2nmsA1 ASP 126 HA 0.01 0.20 0.95 -0.75 4.63 5.03 2nmsA1 ASP 126 HB2 0.01 -0.01 0.09 -0.04 2.71 2.75 2nmsA1 ASP 126 HB3 0.01 0.11 0.11 -0.04 2.70 2.89 2nmsA1 PRO 127 HA 0.01 0.02 0.74 -0.51 4.44 4.70 2nmsA1 PRO 127 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2nmsA1 PRO 127 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 2nmsA1 PRO 127 HG2 0.01 0.16 0.01 -0.04 2.03 2.17 2nmsA1 PRO 127 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2nmsA1 PRO 127 HD2 0.01 0.11 0.26 -0.04 3.68 4.02 2nmsA1 PRO 127 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2nmsA1 ALA 128 H 0.01 0.05 0.02 -0.55 8.40 7.93 2nmsA1 ALA 128 HA 0.00 0.24 0.91 -0.75 4.34 4.75 2nmsA1 ALA 128 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 2nmsA1 PRO 129 HA 0.00 0.06 0.16 -0.51 4.44 4.16 2nmsA1 PRO 129 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 2nmsA1 PRO 129 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 2nmsA1 PRO 129 HG2 0.00 0.04 0.11 -0.04 2.03 2.15 2nmsA1 PRO 129 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2nmsA1 PRO 129 HD2 0.00 0.30 0.89 -0.04 3.68 4.84 2nmsA1 PRO 129 HD3 0.01 0.02 -0.33 -0.04 3.65 3.30