============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 7 1.040 20.664 -2.269 -11.571 -99.200 -91.000 TRP6 7 1.020 21.144 -1.888 -13.849 -99.200 -91.000 TYR 13 0.840 21.018 -0.071 -6.152 -99.200 -91.000 TYR 21 0.840 15.682 -4.461 -14.261 -99.200 -91.000 TYR 26 0.840 16.180 -9.490 -9.539 -99.200 -91.000 TRP 30 1.040 29.012 -9.290 -2.993 -99.200 -91.000 TRP6 30 1.020 30.055 -11.309 -2.360 -99.200 -91.000 TRP 31 1.040 31.385 -1.793 -4.488 -99.200 -91.000 TRP6 31 1.020 31.079 0.440 -3.787 -99.200 -91.000 TRP 43 1.040 21.874 -6.601 -8.278 -99.200 -91.000 TRP6 43 1.020 20.851 -5.365 -6.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d49A17 ALA 1 HA -0.00 -0.05 0.19 -0.75 4.34 3.72 2d49A17 ALA 1 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 2d49A17 THR 2 H -0.00 0.26 0.12 -0.55 8.28 8.12 2d49A17 THR 2 HA 0.00 0.13 0.98 -0.75 4.39 4.74 2d49A17 THR 2 HB -0.00 -0.00 0.00 -0.04 4.32 4.28 2d49A17 THR 2 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2d49A17 CYS 3 H 0.01 0.21 0.02 -0.55 8.50 8.19 2d49A17 CYS 3 HA -0.00 0.01 0.40 -0.75 4.58 4.23 2d49A17 CYS 3 HB2 -0.01 -0.01 0.07 -0.04 2.97 2.98 2d49A17 CYS 3 HB3 -0.00 0.02 -0.23 -0.04 2.97 2.71 2d49A17 ALA 4 H 0.01 0.12 -0.08 -0.55 8.40 7.91 2d49A17 ALA 4 HA 0.04 0.08 0.38 -0.75 4.34 4.08 2d49A17 ALA 4 HB3 0.04 0.12 -0.37 -0.04 1.41 1.16 2d49A17 THR 5 H 0.06 0.14 0.12 -0.55 8.28 8.05 2d49A17 THR 5 HA 0.03 0.02 0.39 -0.75 4.39 4.08 2d49A17 THR 5 HB 0.06 -0.01 0.13 -0.04 4.32 4.47 2d49A17 THR 5 HG23 0.16 0.02 0.07 -0.04 1.22 1.43 2d49A17 ALA 6 H 0.03 0.08 0.17 -0.55 8.40 8.14 2d49A17 ALA 6 HA 0.09 0.06 0.53 -0.75 4.34 4.26 2d49A17 ALA 6 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 2d49A17 TRP 7 H 0.36 0.37 0.32 -0.55 7.97 8.48 2d49A17 TRP 7 HA -0.19 0.07 0.38 -0.75 4.62 4.13 2d49A17 TRP 7 HB2 -0.51 -0.00 0.11 -0.04 3.23 2.79 2d49A17 TRP 7 HB3 -0.05 -0.04 0.12 -0.04 3.23 3.22 2d49A17 TRP 7 HD1 -0.59 0.02 -0.00 -0.04 7.22 6.61 2d49A17 TRP 7 HE1 0.15 -0.02 -0.02 -0.04 10.20 10.27 2d49A17 TRP 7 HE3 0.07 0.01 -0.13 -0.04 7.59 7.50 2d49A17 TRP 7 HZ2 0.02 -0.18 -0.12 -0.04 7.44 7.11 2d49A17 TRP 7 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.04 2d49A17 TRP 7 HH2 -0.01 0.01 -0.15 -0.04 7.19 7.00 2d49A17 SER 8 H -0.61 0.23 0.11 -0.55 8.46 7.64 2d49A17 SER 8 HA -0.58 0.12 0.86 -0.75 4.49 4.13 2d49A17 SER 8 HB2 -0.11 0.11 -0.03 -0.04 3.95 3.88 2d49A17 SER 8 HB3 -0.27 -0.09 -0.06 -0.04 3.93 3.47 2d49A17 SER 9 H -1.06 0.23 0.08 -0.55 8.46 7.16 2d49A17 SER 9 HA -0.62 0.07 0.42 -0.75 4.49 3.61 2d49A17 SER 9 HB2 -0.12 0.05 -0.04 -0.04 3.95 3.80 2d49A17 SER 9 HB3 0.07 0.01 0.05 -0.04 3.93 4.03 2d49A17 SER 10 H -0.33 0.02 -0.53 -0.55 8.46 7.07 2d49A17 SER 10 HA -0.11 0.17 0.67 -0.75 4.49 4.47 2d49A17 SER 10 HB2 -0.12 -0.05 0.03 -0.04 3.95 3.76 2d49A17 SER 10 HB3 -0.12 0.04 0.06 -0.04 3.93 3.87 2d49A17 SER 11 H -0.24 0.32 -0.66 -0.55 8.46 7.33 2d49A17 SER 11 HA -0.19 0.02 0.55 -0.75 4.49 4.12 2d49A17 SER 11 HB2 -0.29 -0.04 -0.08 -0.04 3.95 3.50 2d49A17 SER 11 HB3 -0.41 0.05 -0.07 -0.04 3.93 3.46 2d49A17 VAL 12 H -0.23 0.10 0.10 -0.55 8.24 7.66 2d49A17 VAL 12 HA -0.16 0.12 0.67 -0.75 4.13 4.01 2d49A17 VAL 12 HB -0.89 0.11 -0.01 -0.04 2.12 1.29 2d49A17 VAL 12 HG13 -0.13 -0.04 0.02 -0.04 0.97 0.78 2d49A17 VAL 12 HG23 -0.49 -0.02 0.02 -0.04 0.95 0.42 2d49A17 TYR 13 H 0.04 0.42 0.31 -0.55 8.29 8.51 2d49A17 TYR 13 HA -0.03 0.14 0.91 -0.75 4.56 4.82 2d49A17 TYR 13 HB2 0.40 -0.01 0.10 -0.04 3.06 3.52 2d49A17 TYR 13 HB3 0.18 0.05 0.02 -0.04 2.98 3.18 2d49A17 TYR 13 HD2 0.32 -0.03 -0.03 -0.04 7.15 7.37 2d49A17 TYR 13 HE2 -0.04 -0.09 -0.00 -0.04 6.85 6.68 2d49A17 THR 14 H 0.09 0.15 0.09 -0.55 8.28 8.07 2d49A17 THR 14 HA 0.06 0.17 0.57 -0.75 4.39 4.43 2d49A17 THR 14 HB 0.22 -0.13 0.08 -0.04 4.32 4.45 2d49A17 THR 14 HG23 0.13 0.03 -0.17 -0.04 1.22 1.16 2d49A17 ASN 15 H 0.15 0.05 -0.06 -0.55 8.53 8.13 2d49A17 ASN 15 HA -0.01 0.03 -0.14 -0.75 4.76 3.89 2d49A17 ASN 15 HB2 0.05 0.10 -0.04 -0.04 2.88 2.94 2d49A17 ASN 15 HB3 0.13 0.05 0.08 -0.04 2.79 3.01 2d49A17 ASN 15 HD21 0.05 0.06 -0.11 -0.04 7.03 6.99 2d49A17 ASN 15 HD22 0.07 -0.01 -0.00 -0.04 7.74 7.76 2d49A17 GLY 16 H -0.03 0.32 -0.01 -0.55 8.43 8.16 2d49A17 GLY 16 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2d49A17 GLY 16 HA3 0.05 0.14 0.68 -0.51 4.01 4.38 2d49A17 GLY 17 H 0.07 0.54 -0.41 -0.55 8.43 8.09 2d49A17 GLY 17 HA2 0.24 -0.00 0.39 -0.51 4.01 4.12 2d49A17 GLY 17 HA3 0.34 -0.04 0.32 -0.51 4.01 4.11 2d49A17 THR 18 H 0.18 0.12 0.33 -0.55 8.28 8.37 2d49A17 THR 18 HA 0.25 0.22 0.94 -0.75 4.39 5.04 2d49A17 THR 18 HB 0.09 -0.10 0.02 -0.04 4.32 4.30 2d49A17 THR 18 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 2d49A17 VAL 19 H 0.09 0.61 0.32 -0.55 8.24 8.71 2d49A17 VAL 19 HA -0.01 0.21 0.48 -0.75 4.13 4.06 2d49A17 VAL 19 HB -0.14 -0.00 0.07 -0.04 2.12 2.00 2d49A17 VAL 19 HG13 -0.61 -0.01 -0.35 -0.04 0.97 -0.04 2d49A17 VAL 19 HG23 -0.75 0.02 -0.11 -0.04 0.95 0.06 2d49A17 SER 20 H 0.02 0.31 -0.14 -0.55 8.46 8.10 2d49A17 SER 20 HA -0.01 0.24 1.10 -0.75 4.49 5.07 2d49A17 SER 20 HB2 -0.00 0.08 -0.16 -0.04 3.95 3.83 2d49A17 SER 20 HB3 0.01 -0.08 -0.07 -0.04 3.93 3.75 2d49A17 TYR 21 H 0.01 0.79 0.19 -0.55 8.29 8.72 2d49A17 TYR 21 HA 0.01 0.02 0.49 -0.75 4.56 4.32 2d49A17 TYR 21 HB2 0.08 0.01 -0.52 -0.04 3.06 2.58 2d49A17 TYR 21 HB3 0.23 0.04 -0.18 -0.04 2.98 3.03 2d49A17 TYR 21 HD2 0.05 0.03 0.11 -0.04 7.15 7.29 2d49A17 TYR 21 HE2 0.17 0.04 0.03 -0.04 6.85 7.05 2d49A17 ASN 22 H -0.22 0.20 0.15 -0.55 8.53 8.11 2d49A17 ASN 22 HA -0.03 0.07 0.35 -0.75 4.76 4.39 2d49A17 ASN 22 HB2 0.20 -0.03 -0.36 -0.04 2.88 2.65 2d49A17 ASN 22 HB3 0.03 0.08 0.21 -0.04 2.79 3.06 2d49A17 ASN 22 HD21 0.00 0.01 0.20 -0.04 7.03 7.21 2d49A17 ASN 22 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2d49A17 GLY 23 H -0.07 -0.01 -0.38 -0.55 8.43 7.42 2d49A17 GLY 23 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 2d49A17 GLY 23 HA3 -0.04 0.17 0.63 -0.51 4.01 4.25 2d49A17 ARG 24 H -0.08 0.37 -0.45 -0.55 8.46 7.75 2d49A17 ARG 24 HA -0.10 -0.05 1.06 -0.75 4.34 4.49 2d49A17 ARG 24 HB2 -0.31 0.07 0.04 -0.04 1.90 1.65 2d49A17 ARG 24 HB3 -0.24 0.13 0.30 -0.04 1.80 1.95 2d49A17 ARG 24 HG2 -0.11 0.01 0.03 -0.04 1.67 1.57 2d49A17 ARG 24 HG3 -0.08 0.00 -0.24 -0.04 1.67 1.31 2d49A17 ARG 24 HD2 -0.06 0.18 -0.10 -0.04 3.22 3.19 2d49A17 ARG 24 HD3 -0.11 -0.04 -0.01 -0.04 3.22 3.03 2d49A17 ASN 25 H -0.19 0.57 0.09 -0.55 8.53 8.45 2d49A17 ASN 25 HA -0.09 0.24 1.13 -0.75 4.76 5.28 2d49A17 ASN 25 HB2 -0.06 -0.06 -0.27 -0.04 2.88 2.45 2d49A17 ASN 25 HB3 -0.01 0.06 -0.12 -0.04 2.79 2.67 2d49A17 ASN 25 HD21 -0.02 0.00 -0.20 -0.04 7.03 6.77 2d49A17 ASN 25 HD22 -0.02 0.00 -0.10 -0.04 7.74 7.59 2d49A17 TYR 26 H -0.00 0.45 -0.01 -0.55 8.29 8.17 2d49A17 TYR 26 HA 0.09 0.17 0.73 -0.75 4.56 4.79 2d49A17 TYR 26 HB2 -0.37 -0.02 -0.15 -0.04 3.06 2.48 2d49A17 TYR 26 HB3 0.12 -0.02 -0.24 -0.04 2.98 2.80 2d49A17 TYR 26 HD2 -0.06 -0.03 -0.49 -0.04 7.15 6.52 2d49A17 TYR 26 HE2 -0.02 0.02 -0.19 -0.04 6.85 6.62 2d49A17 THR 27 H 0.36 0.77 0.24 -0.55 8.28 9.10 2d49A17 THR 27 HA 0.39 0.23 1.02 -0.75 4.39 5.28 2d49A17 THR 27 HB 0.09 0.05 0.14 -0.04 4.32 4.56 2d49A17 THR 27 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 2d49A17 ALA 28 H -0.16 0.49 0.12 -0.55 8.40 8.31 2d49A17 ALA 28 HA -0.78 0.32 0.55 -0.75 4.34 3.68 2d49A17 ALA 28 HB3 -1.19 0.00 -0.02 -0.04 1.41 0.16 2d49A17 LYS 29 H -0.51 0.13 0.22 -0.55 8.42 7.71 2d49A17 LYS 29 HA -0.26 0.19 0.94 -0.75 4.32 4.43 2d49A17 LYS 29 HB2 -0.57 0.15 0.05 -0.04 1.87 1.46 2d49A17 LYS 29 HB3 -1.31 -0.04 -0.00 -0.04 1.79 0.39 2d49A17 LYS 29 HG2 -0.59 -0.01 0.01 -0.04 1.46 0.82 2d49A17 LYS 29 HG3 -0.39 -0.05 0.10 -0.04 1.46 1.08 2d49A17 LYS 29 HD2 -0.18 -0.04 0.05 -0.04 1.69 1.47 2d49A17 LYS 29 HD3 -0.24 0.12 -0.04 -0.04 1.68 1.48 2d49A17 LYS 29 HE2 -0.22 0.07 -0.04 -0.04 2.99 2.76 2d49A17 LYS 29 HE3 -0.24 -0.05 -0.01 -0.04 2.99 2.65 2d49A17 TRP 30 H -0.18 0.13 0.10 -0.55 7.97 7.48 2d49A17 TRP 30 HA 0.01 0.02 0.49 -0.75 4.62 4.38 2d49A17 TRP 30 HB2 0.07 -0.11 0.18 -0.04 3.23 3.33 2d49A17 TRP 30 HB3 0.01 0.17 0.02 -0.04 3.23 3.38 2d49A17 TRP 30 HD1 -0.08 0.03 -0.35 -0.04 7.22 6.79 2d49A17 TRP 30 HE1 -0.06 -0.06 -0.06 -0.04 10.20 9.98 2d49A17 TRP 30 HE3 0.00 0.02 -0.04 -0.04 7.59 7.53 2d49A17 TRP 30 HZ2 -0.02 -0.03 -0.06 -0.04 7.44 7.29 2d49A17 TRP 30 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 2d49A17 TRP 30 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 2d49A17 TRP 31 H 0.43 0.11 0.16 -0.55 7.97 8.13 2d49A17 TRP 31 HA 0.08 0.09 0.50 -0.75 4.62 4.54 2d49A17 TRP 31 HB2 0.02 -0.02 0.14 -0.04 3.23 3.33 2d49A17 TRP 31 HB3 -0.06 -0.01 0.15 -0.04 3.23 3.27 2d49A17 TRP 31 HD1 -0.05 -0.03 -0.32 -0.04 7.22 6.77 2d49A17 TRP 31 HE1 0.00 -0.03 -0.14 -0.04 10.20 10.00 2d49A17 TRP 31 HE3 0.02 -0.04 -0.04 -0.04 7.59 7.49 2d49A17 TRP 31 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 2d49A17 TRP 31 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 2d49A17 TRP 31 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.12 2d49A17 THR 32 H -0.46 0.62 0.39 -0.55 8.28 8.27 2d49A17 THR 32 HA 0.03 0.03 0.77 -0.75 4.39 4.47 2d49A17 THR 32 HB 0.04 0.00 -0.09 -0.04 4.32 4.23 2d49A17 THR 32 HG23 -0.21 0.01 0.06 -0.04 1.22 1.04 2d49A17 GLN 33 H 0.06 0.10 0.08 -0.55 8.47 8.17 2d49A17 GLN 33 HA -0.07 0.12 0.67 -0.75 4.36 4.33 2d49A17 GLN 33 HB2 0.13 -0.01 0.08 -0.04 2.15 2.31 2d49A17 GLN 33 HB3 0.11 0.08 0.05 -0.04 2.02 2.22 2d49A17 GLN 33 HG2 0.04 0.01 0.02 -0.04 2.40 2.43 2d49A17 GLN 33 HG3 0.22 0.02 -0.00 -0.04 2.39 2.58 2d49A17 GLN 33 HE21 0.08 0.02 0.03 -0.04 6.97 7.06 2d49A17 GLN 33 HE22 0.11 0.00 0.01 -0.04 7.69 7.78 2d49A17 ASN 34 H 0.11 0.11 0.10 -0.55 8.53 8.31 2d49A17 ASN 34 HA 0.46 0.05 0.38 -0.75 4.76 4.90 2d49A17 ASN 34 HB2 0.27 -0.06 0.10 -0.04 2.88 3.15 2d49A17 ASN 34 HB3 0.08 0.31 0.26 -0.04 2.79 3.40 2d49A17 ASN 34 HD21 0.07 0.01 0.14 -0.04 7.03 7.21 2d49A17 ASN 34 HD22 0.08 -0.00 0.07 -0.04 7.74 7.85 2d49A17 GLU 35 H 0.70 0.24 0.25 -0.55 8.60 9.24 2d49A17 GLU 35 HA 0.08 0.10 0.75 -0.75 4.29 4.47 2d49A17 GLU 35 HB2 0.23 0.05 -0.03 -0.04 2.09 2.29 2d49A17 GLU 35 HB3 0.04 -0.04 -0.06 -0.04 1.99 1.89 2d49A17 GLU 35 HG2 0.16 0.04 -0.74 -0.04 2.34 1.76 2d49A17 GLU 35 HG3 0.11 -0.08 -0.11 -0.04 2.34 2.21 2d49A17 ARG 36 H -0.20 0.14 0.08 -0.55 8.46 7.92 2d49A17 ARG 36 HA -1.12 0.11 0.43 -0.75 4.34 3.00 2d49A17 ARG 36 HB2 -0.23 -0.03 0.16 -0.04 1.90 1.76 2d49A17 ARG 36 HB3 -0.33 0.01 -0.00 -0.04 1.80 1.44 2d49A17 ARG 36 HG2 -0.17 0.01 0.01 -0.04 1.67 1.48 2d49A17 ARG 36 HG3 -0.41 0.05 0.03 -0.04 1.67 1.30 2d49A17 ARG 36 HD2 -0.24 -0.06 -0.06 -0.04 3.22 2.81 2d49A17 ARG 36 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 2d49A17 PRO 37 HA -0.71 0.02 0.41 -0.51 4.44 3.64 2d49A17 PRO 37 HB2 -1.34 0.03 -0.13 -0.04 2.28 0.80 2d49A17 PRO 37 HB3 -1.94 0.06 0.03 -0.04 2.02 0.14 2d49A17 PRO 37 HG2 -1.76 0.00 0.06 -0.04 2.03 0.29 2d49A17 PRO 37 HG3 -1.58 0.03 0.06 -0.04 2.03 0.50 2d49A17 PRO 37 HD2 -1.65 0.03 0.23 -0.04 3.68 2.24 2d49A17 PRO 37 HD3 -2.91 0.35 0.30 -0.04 3.65 1.34 2d49A17 GLY 38 H -0.67 0.21 0.08 -0.55 8.43 7.50 2d49A17 GLY 38 HA2 -0.45 0.06 0.29 -0.51 4.01 3.39 2d49A17 GLY 38 HA3 -0.38 0.16 0.59 -0.51 4.01 3.86 2d49A17 THR 39 H -0.30 0.16 -0.61 -0.55 8.28 6.98 2d49A17 THR 39 HA -0.08 0.20 0.77 -0.75 4.39 4.53 2d49A17 THR 39 HB -0.15 0.07 -0.02 -0.04 4.32 4.17 2d49A17 THR 39 HG23 -0.06 -0.02 -0.03 -0.04 1.22 1.08 2d49A17 SER 40 H -0.12 0.05 0.08 -0.55 8.46 7.92 2d49A17 SER 40 HA -0.01 0.19 0.82 -0.75 4.49 4.73 2d49A17 SER 40 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 2d49A17 SER 40 HB3 0.04 -0.14 0.03 -0.04 3.93 3.81 2d49A17 ASP 41 H 0.02 0.18 0.13 -0.55 8.40 8.18 2d49A17 ASP 41 HA -0.01 0.18 0.30 -0.75 4.63 4.34 2d49A17 ASP 41 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 2d49A17 ASP 41 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.68 2d49A17 VAL 42 H 0.01 -0.05 -0.48 -0.55 8.24 7.17 2d49A17 VAL 42 HA -0.19 0.06 0.35 -0.75 4.13 3.59 2d49A17 VAL 42 HB 0.14 0.00 0.02 -0.04 2.12 2.24 2d49A17 VAL 42 HG13 -0.08 -0.03 -0.12 -0.04 0.97 0.70 2d49A17 VAL 42 HG23 -0.23 -0.02 -0.05 -0.04 0.95 0.61 2d49A17 TRP 43 H 0.02 0.17 -0.33 -0.55 7.97 7.29 2d49A17 TRP 43 HA -0.09 0.19 0.60 -0.75 4.62 4.57 2d49A17 TRP 43 HB2 -0.38 -0.13 0.11 -0.04 3.23 2.79 2d49A17 TRP 43 HB3 -0.45 -0.03 -0.14 -0.04 3.23 2.58 2d49A17 TRP 43 HD1 -0.26 -0.03 -0.20 -0.04 7.22 6.68 2d49A17 TRP 43 HE1 0.06 0.07 -0.08 -0.04 10.20 10.21 2d49A17 TRP 43 HE3 0.00 -0.10 -0.61 -0.04 7.59 6.84 2d49A17 TRP 43 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.36 2d49A17 TRP 43 HZ3 -0.07 0.29 -0.00 -0.04 7.13 7.30 2d49A17 TRP 43 HH2 -0.53 0.04 -0.18 -0.04 7.19 6.48 2d49A17 ALA 44 H 0.25 0.46 0.07 -0.55 8.40 8.63 2d49A17 ALA 44 HA 0.20 0.14 0.89 -0.75 4.34 4.81 2d49A17 ALA 44 HB3 0.03 0.07 -0.04 -0.04 1.41 1.43 2d49A17 ASP 45 H 0.23 0.15 0.13 -0.55 8.40 8.37 2d49A17 ASP 45 HA -0.14 0.18 0.59 -0.75 4.63 4.51 2d49A17 ASP 45 HB2 -0.20 -0.01 0.12 -0.04 2.71 2.58 2d49A17 ASP 45 HB3 0.00 -0.01 0.21 -0.04 2.70 2.87 2d49A17 LYS 46 H -0.02 0.67 0.42 -0.55 8.42 8.93 2d49A17 LYS 46 HA 0.00 0.19 0.89 -0.75 4.32 4.65 2d49A17 LYS 46 HB2 0.06 0.06 0.05 -0.04 1.87 1.99 2d49A17 LYS 46 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 2d49A17 LYS 46 HG2 0.02 -0.03 0.06 -0.04 1.46 1.47 2d49A17 LYS 46 HG3 0.01 -0.01 0.18 -0.04 1.46 1.60 2d49A17 LYS 46 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 2d49A17 LYS 46 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 2d49A17 LYS 46 HE2 0.00 0.01 0.08 -0.04 2.99 3.04 2d49A17 LYS 46 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 2d49A17 GLY 47 H -0.06 0.16 -0.03 -0.55 8.43 7.95 2d49A17 GLY 47 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 2d49A17 GLY 47 HA3 -0.03 0.19 0.78 -0.51 4.01 4.44 2d49A17 ALA 48 H -0.04 0.21 0.20 -0.55 8.40 8.23 2d49A17 ALA 48 HA -0.08 0.06 1.09 -0.75 4.34 4.67 2d49A17 ALA 48 HB3 -0.04 0.04 0.06 -0.04 1.41 1.44 2d49A17 CYS 49 H -0.05 0.62 0.42 -0.55 8.50 8.94 2d49A17 CYS 49 HA -0.03 0.20 0.93 -0.75 4.58 4.92 2d49A17 CYS 49 HB2 -0.04 0.00 -0.32 -0.04 2.97 2.57 2d49A17 CYS 49 HB3 -0.05 -0.01 -0.37 -0.04 2.97 2.50 2d49A17 GLY 50 H -0.02 0.52 0.23 -0.55 8.43 8.61 2d49A17 GLY 50 HA2 -0.02 0.11 0.98 -0.51 4.01 4.57 2d49A17 GLY 50 HA3 -0.01 0.01 0.31 -0.51 4.01 3.80 2d49A17 THR 51 H -0.02 0.18 0.15 -0.55 8.28 8.05 2d49A17 THR 51 HA -0.01 0.30 0.79 -0.75 4.39 4.71 2d49A17 THR 51 HB -0.01 -0.06 0.01 -0.04 4.32 4.22 2d49A17 THR 51 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.04 2d49A17 GLY 52 H -0.01 0.25 0.12 -0.55 8.43 8.24 2d49A17 GLY 52 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 2d49A17 GLY 52 HA3 -0.01 0.12 0.39 -0.51 4.01 4.00 2d49A17 SER 53 H -0.01 0.15 0.05 -0.55 8.46 8.11 2d49A17 SER 53 HA -0.00 0.25 0.60 -0.75 4.49 4.58 2d49A17 SER 53 HB2 -0.01 0.00 0.04 -0.04 3.95 3.95 2d49A17 SER 53 HB3 -0.00 0.05 0.05 -0.04 3.93 3.99